Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.14 C 0.12 Y 0.11 F 0.11 W 0.09 E 0.07 K 0.06 R 0.05 H 0.04 Q 0.04 M 0.03 V 0.02 T 0.02 L 0.02 C Shift Assignments>> CA :: 58.70813308(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.569576989(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.389943(D) Ave N Shift Values>> N :: 116.28(3.52) 1.G13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.42034626(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.454562167(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.7769434(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.12 L 0.12 M 0.1 H 0.08 Q 0.07 R 0.07 K 0.06 N 0.06 C 0.05 W 0.05 A 0.04 E 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> CA :: 55.14333487(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.107556046(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.6849002(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.14 S 0.13 Y 0.11 F 0.11 W 0.09 T 0.08 V 0.08 E 0.05 K 0.04 R 0.04 H 0.03 Q 0.02 M 0.02 L 0.01 HN Overlap>> 1.K28 1.K28 C Shift Assignments>> CA :: 59.84423244(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.175845932(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.9851258(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.1 Q 0.1 R 0.09 M 0.09 K 0.09 L 0.07 E 0.07 W 0.07 C 0.06 F 0.05 Y 0.05 D 0.04 S 0.02 N 0.01 A 0.01 HN Overlap>> 1.E83 1.E83 C Shift Assignments>> CA :: 56.44571185(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.566396757(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.2652797(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 HN Overlap>> 1.G34 1.G34 C Shift Assignments>> CA :: 45.38448084(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.564452198(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.5314973(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N21 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.1 H 0.1 Q 0.1 R 0.09 K 0.08 L 0.08 E 0.07 W 0.06 C 0.06 F 0.05 Y 0.05 D 0.04 S 0.02 N 0.01 A 0.01 C Shift Assignments>> CA :: 56.30378407(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.5121971(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.9781771(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.29 T 0.27 P 0.16 S 0.1 C 0.06 F 0.02 Y 0.02 W 0.01 C Shift Assignments>> CA :: 62.44240223(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.268149113(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.1099026(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.13 C 0.12 Y 0.11 F 0.11 W 0.09 E 0.07 K 0.06 R 0.05 H 0.04 Q 0.04 M 0.03 V 0.02 T 0.02 L 0.02 C Shift Assignments>> CA :: 58.68605265(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.36412176(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.0178306(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.12 M 0.11 H 0.09 Q 0.08 R 0.08 D 0.07 K 0.07 W 0.05 E 0.05 C 0.05 F 0.04 Y 0.04 N 0.03 A 0.02 S 0.01 C Shift Assignments>> CA :: 55.72840954(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.185513174(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.8520477(D) Ave N Shift Values>> N :: 121.86(3.9) 1.Y26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.1 Y 0.1 W 0.1 C 0.1 E 0.09 S 0.08 K 0.07 R 0.07 H 0.06 Q 0.06 M 0.04 L 0.03 D 0.01 V 0.01 T 0.01 C Shift Assignments>> CA :: 57.90250027(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.038138189(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.9397842(D) Ave N Shift Values>> N :: 120.52(4.2) 1.K27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.1 H 0.1 Q 0.1 R 0.09 K 0.08 L 0.08 E 0.07 W 0.06 C 0.06 F 0.05 Y 0.05 D 0.04 S 0.02 N 0.01 A 0.01 C Shift Assignments>> CA :: 56.28720938(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.081405135(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.0939371(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.1 Q 0.1 M 0.09 R 0.09 K 0.08 L 0.07 E 0.07 W 0.06 C 0.06 F 0.05 Y 0.05 D 0.04 S 0.02 N 0.01 A 0.01 HN Overlap>> 1.V15 1.V15 C Shift Assignments>> CA :: 56.41776213(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.241269089(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.9344867(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.29 N 0.24 D 0.12 L 0.06 M 0.04 H 0.03 C 0.03 R 0.03 Q 0.02 K 0.02 W 0.02 F 0.01 Y 0.01 E 0.01 HN Overlap>> 1.A112 1.A112 C Shift Assignments>> CA :: 52.88651184(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.389090166(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.6396547(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.50313527(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.465224455(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.5075476(D) Ave N Shift Values>> N :: 109.67(3.87) 1.C31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.12 S 0.12 Y 0.11 F 0.11 W 0.09 E 0.07 K 0.06 R 0.05 H 0.05 Q 0.04 M 0.03 L 0.02 V 0.02 T 0.02 C Shift Assignments>> CA :: 58.54539662(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.206478452(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.7067986(D) Ave N Shift Values>> N :: 120.17(4.64) 1.M32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.13 M 0.1 H 0.09 Q 0.08 D 0.08 R 0.08 K 0.07 W 0.05 C 0.05 E 0.05 F 0.04 Y 0.04 N 0.03 A 0.02 S 0.01 C Shift Assignments>> C :: 176.2496017(D) CA :: 55.64129459(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.58979568(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.9653461(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.18 C 0.15 Q 0.13 R 0.09 H 0.09 W 0.06 E 0.04 V 0.01 HN Overlap>> 1.K103 1.K103 C Shift Assignments>> C :: 176.6235683(D) CA :: 55.78379714(D) CB :: 32.80187491(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.455416813(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.8815758(D) Ave N Shift Values>> N :: 120.09(3.57) 1.G34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 HN Overlap>> 1.G18 1.G18 C Shift Assignments>> C :: 173.9651012(D) CA :: 45.38138538(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.516346931(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.5901847(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T68 1.S85 1.T68 1.S85 C Shift Assignments>> C :: 174.7940309(D) CA :: 58.49595875(D) CB :: 63.94795735(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.251460501(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.7809857(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.44 P 0.31 C 0.17 W 0.02 K 0.01 HN Overlap>> 1.K107 1.K107 C Shift Assignments>> C :: 176.2967787(D) CA :: 62.79429111(D) CB :: 32.77091835(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.23292217(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.8491946(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.14 E 0.14 W 0.14 R 0.14 Q 0.13 C 0.12 K 0.08 M 0.06 HN Overlap>> 1.A80 1.A80 C Shift Assignments>> C :: 176.5846805(D) CA :: 56.93754512(D) CB :: 30.12569601(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.504330436(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.0926188(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 R 0.19 K 0.16 D 0.14 F 0.08 Y 0.05 C 0.04 N 0.01 G 0.01 HN Overlap>> 1.R124 1.R124 1.V55 1.V55 C Shift Assignments>> C :: 177.1877849(D) CA :: 55.62924072(D) CB :: 42.56715113(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.268920687(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.2045692(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.5 D 0.16 C 0.1 Y 0.08 F 0.08 L 0.04 M 0.01 HN Overlap>> 1.N74 1.N74 C Shift Assignments>> C :: 175.4029987(D) CA :: 53.46087297(D) CB :: 38.66108366(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.496705496(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.2986401(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.19 D 0.16 R 0.14 F 0.09 Y 0.06 C 0.05 N 0.01 HN Overlap>> 1.L75 1.L75 1.L45 1.L45 C Shift Assignments>> C :: 177.656807(D) CA :: 55.62413142(D) CB :: 42.28193933(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.228745777(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.5740487(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.15 H 0.15 E 0.13 W 0.13 C 0.13 Q 0.11 M 0.08 K 0.07 V 0.01 HN Overlap>> 1.K111 1.V120 1.K111 1.V120 C Shift Assignments>> C :: 176.8089066(D) CA :: 56.63131037(D) CB :: 30.69432488(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.298953563(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.9628494(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.15 W 0.15 R 0.14 H 0.14 C 0.13 Q 0.12 K 0.07 M 0.06 V 0.01 HN Overlap>> 1.H88 1.H88 C Shift Assignments>> C :: 177.0942409(D) CA :: 57.40279423(D) CB :: 30.2558895(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.453477768(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.2660342(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.8241638(D) CA :: 62.71031917(D) CB :: 69.79148428(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.107138505(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.3303966(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.14 H 0.14 W 0.14 R 0.14 C 0.12 Q 0.12 K 0.08 M 0.06 HN Overlap>> 1.K125 1.K125 C Shift Assignments>> C :: 176.6668627(D) CA :: 57.00669201(D) CB :: 30.13439943(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.382989004(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.9940511(D) Ave N Shift Values>> N :: 120.67(3.48) 1.L45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 K 0.18 R 0.16 D 0.15 F 0.08 Y 0.06 C 0.05 N 0.01 HN Overlap>> 1.L75 1.L40 1.L75 1.L40 C Shift Assignments>> C :: 177.3803409(D) CA :: 55.62567805(D) CB :: 42.38794069(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.219965579(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.6391273(D) Ave N Shift Values>> N :: 121.86(3.9) 1.C46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 R 0.18 W 0.13 Q 0.11 K 0.09 E 0.08 H 0.08 L 0.06 C Shift Assignments>> C :: 174.6950874(D) CA :: 58.84063995(D) CB :: 27.65785183(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.37181919(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.1925335(D) Ave N Shift Values>> N :: 120.17(4.64) 1.L47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 K 0.18 R 0.16 D 0.16 F 0.08 Y 0.05 C 0.04 N 0.01 HN Overlap>> 1.D70 1.D70 C Shift Assignments>> C :: 177.7446233(D) CA :: 55.47645514(D) CB :: 42.41762858(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.347832561(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.4311664(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.7042378(D) CA :: 45.32588581(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.345352532(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.2510864(D) Ave N Shift Values>> N :: 109.67(3.87) 1.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.25 K 0.11 N 0.1 F 0.05 C 0.04 Y 0.03 R 0.03 C Shift Assignments>> C :: 175.5465588(D) CA :: 53.1028969(D) CB :: 41.70499993(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.143288764(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.8665297(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 177.6554573(D) CA :: 63.59150878(D) CB :: 31.99569242(D) CD :: 50.63558926 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 136.7871889 Ave N Shift Values>> N :: 134.16(6.62) 1.G51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.8498054(D) CA :: 45.41419361(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.571740568(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.8301806(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 173.973372(D) CA :: 45.43417625(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3080737(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.9142069(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 L 0.23 K 0.12 F 0.09 N 0.08 Y 0.07 C 0.05 R 0.02 HN Overlap>> 1.C101 1.Q113 1.C101 1.Q113 C Shift Assignments>> C :: 176.5090902(D) CA :: 54.41061438(D) CB :: 41.30382996(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.422101747(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.3863702(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.4001186(D) CA :: 62.05277966(D) CB :: 69.92912862(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.183382676(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.6301857(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.42 C 0.23 P 0.21 W 0.03 K 0.03 R 0.01 M 0.01 Q 0.01 H 0.01 HN Overlap>> 1.R124 1.L38 1.R124 1.L38 C Shift Assignments>> C :: 175.4491767(D) CA :: 62.03420066(D) CB :: 32.8551433(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.182544965(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.1762201(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.9 M 0.08 C Shift Assignments>> C :: 175.394626(D) CA :: 50.54918676(D) CB :: 18.20092788(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.432859595(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.7296357(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 177.037499(D) CA :: 62.93676925 CB :: 32.09843006(D) CD :: 50.56372721 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 135.3291605 Ave N Shift Values>> N :: 134.16(6.62) 1.V58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.42 P 0.29 C 0.19 W 0.03 K 0.01 R 0.01 C Shift Assignments>> C :: 176.6305142(D) CA :: 62.53332877(D) CB :: 32.66028756(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.386752632(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.8331428(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S66 1.S66 C Shift Assignments>> C :: 174.9813196(D) CA :: 61.75521445(D) CB :: 70.02860154(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.245000352(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.5264826(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 173.8678339(D) CA :: 45.41958001(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.439483752(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.0142046(D) Ave N Shift Values>> N :: 109.67(3.87) 1.N61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.19 C 0.08 F 0.07 Y 0.07 L 0.05 HN Overlap>> 1.N77 1.N77 C Shift Assignments>> C :: 175.3874697(D) CA :: 53.28086753(D) CB :: 38.97849781(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.401012028(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.8705044(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 K 0.18 C 0.16 Q 0.14 R 0.09 H 0.08 W 0.06 E 0.04 V 0.02 HN Overlap>> 1.D89 1.D89 C Shift Assignments>> C :: 176.6344317(D) CA :: 56.46262293(D) CB :: 32.8871518(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.434497847(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.0630323(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.15 H 0.15 E 0.13 W 0.13 C 0.12 Q 0.11 M 0.09 K 0.07 HN Overlap>> 1.K82 1.K82 C Shift Assignments>> C :: 176.7395979(D) CA :: 56.45137816(D) CB :: 30.64104771(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.42264491(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.2547198(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.8198241(D) CA :: 45.32339302(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.466093795(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.2038494(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.33 Y 0.32 C 0.15 L 0.07 D 0.07 N 0.01 K 0.01 C Shift Assignments>> C :: 175.8554575(D) CA :: 58.00843936(D) CB :: 39.8861787(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.186008926(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.3205378(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T59 1.N81 1.T59 1.N81 C Shift Assignments>> C :: 174.153102(D) CA :: 58.19708892(D) CB :: 63.97777994(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.324238152(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.6054767(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.15 H 0.15 E 0.14 W 0.14 C 0.13 Q 0.12 M 0.07 K 0.06 HN Overlap>> 1.K96 1.D104 1.K96 1.D104 C Shift Assignments>> C :: 176.6026779(D) CA :: 56.79440437(D) CB :: 30.45564909(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.480902997(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.0791129(D) Ave N Shift Values>> N :: 120.67(3.48) 1.T68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S85 1.S35 1.S85 1.S35 C Shift Assignments>> C :: 174.5668335(D) CA :: 62.09734151(D) CB :: 69.85543945(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.271035699(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.7133477(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Consistent PRTL>> V 0.44 P 0.25 C 0.2 W 0.02 K 0.02 R 0.01 C Shift Assignments>> C :: 175.505208(D) CA :: 62.42390772(D) CB :: 32.90846137(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) N Shift Assignments>> N :: 120.9811342 Ave N Shift Values>> N :: 121.14(4.54) 1.D70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.32 L 0.22 K 0.11 N 0.1 F 0.09 Y 0.06 C 0.05 R 0.01 HN Overlap>> 1.M128 1.L47 1.M128 1.L47 C Shift Assignments>> C :: 176.2709889(D) CA :: 54.21055645(D) CB :: 41.20503228(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.434671883(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.3849583(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.2 D 0.17 R 0.11 F 0.09 Y 0.06 C 0.05 N 0.01 C Shift Assignments>> C :: 177.5207889(D) CA :: 55.64156295(D) CB :: 42.14528733(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.295079865(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.0865239(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.17 M 0.17 C 0.16 R 0.12 H 0.1 Q 0.08 W 0.08 E 0.06 V 0.02 HN Overlap>> 1.K111 1.K111 C Shift Assignments>> C :: 176.6387749(D) CA :: 56.55632509(D) CB :: 32.39121692(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.38066518(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.0680661(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.18 D 0.16 K 0.16 F 0.07 Y 0.05 C 0.04 N 0.01 G 0.01 HN Overlap>> 1.K107 1.K107 C Shift Assignments>> C :: 177.041641(D) CA :: 55.29507345(D) CB :: 42.5212254(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.055072849(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.9832616(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.53 D 0.16 C 0.09 Y 0.07 F 0.07 L 0.04 HN Overlap>> 1.N39 1.N39 C Shift Assignments>> C :: 175.233006(D) CA :: 53.1478458(D) CB :: 38.68012725(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.44238241(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.344438(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.2 D 0.17 R 0.12 F 0.09 Y 0.06 C 0.05 N 0.01 HN Overlap>> 1.L40 1.K98 1.L45 1.L40 1.K98 1.L45 C Shift Assignments>> C :: 177.2657111(D) CA :: 55.50551014(D) CB :: 42.19585433(D) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.262506599(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.5619924(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.18 C 0.09 Y 0.08 F 0.08 L 0.05 C Shift Assignments>> C :: 174.8115079(D) CA :: 53.44189206(D) CB :: 38.84128863(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.452239103(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.5268314(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.48 D 0.19 C 0.09 F 0.07 Y 0.07 L 0.05 HN Overlap>> 1.N61 1.N61 C Shift Assignments>> C :: 174.8184265(D) CA :: 53.28775397(D) CB :: 38.97243139(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.353690023(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.8689333(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 Q 0.15 R 0.13 W 0.12 C 0.12 K 0.11 E 0.1 M 0.06 HN Overlap>> 1.K82 1.K82 C Shift Assignments>> C :: 174.4739414(D) CA :: 54.59702674(D) CB :: 29.70151248(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.284116538(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.2701312(D) Ave N Shift Values>> N :: 120.67(3.48) 1.P79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.7749077(D) CA :: 63.30618625 CB :: 32.47364479(D) CD :: 50.7267524 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 137.4744851 Ave N Shift Values>> N :: 134.16(6.62) 1.A80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 M 0.11 C 0.01 HN Overlap>> 1.E37 1.E37 C Shift Assignments>> C :: 177.6471386(D) CA :: 52.71839062(D) CB :: 19.21197372(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.48999476(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.0864477(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.51 D 0.18 C 0.08 F 0.07 Y 0.07 L 0.05 HN Overlap>> 1.S66 1.S66 C Shift Assignments>> C :: 175.3353009(D) CA :: 53.08635675(D) CB :: 38.91816471(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.385251236(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.6804393(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 M 0.18 C 0.16 Q 0.14 R 0.09 H 0.08 W 0.06 E 0.04 V 0.02 HN Overlap>> 1.R63 1.E78 1.R63 1.E78 C Shift Assignments>> C :: 176.7725172(D) CA :: 56.57716795(D) CB :: 32.94950534(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.390941515(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.3045833(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.14 H 0.14 W 0.14 R 0.14 Q 0.13 C 0.12 K 0.08 M 0.05 HN Overlap>> 1.R17 1.R17 C Shift Assignments>> C :: 177.1176819(D) CA :: 56.99813251(D) CB :: 30.06292416(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.539652595(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.2212699(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.2868873(D) CA :: 45.45623727(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.490172812(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.3864564(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.T68 1.T68 1.S35 1.S35 C Shift Assignments>> C :: 174.9767677(D) CA :: 58.40981112(D) CB :: 64.06130294(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.27631078(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.7923486(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.7810091(D) CA :: 61.83094538(D) CB :: 69.92464918(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.371863441(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.9665858(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.2437509(D) CA :: 61.88057781(D) CB :: 69.78755661(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.189362185(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.1245601(D) Ave N Shift Values>> N :: 115.42(4.75) 1.H88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.16 R 0.14 Q 0.14 W 0.13 E 0.12 C 0.11 K 0.08 M 0.07 HN Overlap>> 1.E42 1.E42 C Shift Assignments>> C :: 174.4421527(D) CA :: 55.7176459(D) CB :: 30.07581714(D) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.421527367(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.2527178(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.3 L 0.23 K 0.12 F 0.1 N 0.08 Y 0.07 C 0.05 R 0.01 HN Overlap>> 1.K62 1.K62 C Shift Assignments>> C :: 175.9276154(D) CA :: 54.55692095(D) CB :: 41.21520253(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.416076142(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.03964(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.44 P 0.24 C 0.21 W 0.03 K 0.02 R 0.01 C Shift Assignments>> C :: 176.0384417(D) CA :: 62.36880355(D) CB :: 32.8859309(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.198720814(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.7845564(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.43 P 0.26 C 0.2 W 0.03 K 0.02 R 0.01 HN Overlap>> 1.V115 1.V115 C Shift Assignments>> C :: 176.1015284(D) CA :: 62.3764105(D) CB :: 32.79736456(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.32542646(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.9503421(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.0694646(D) CA :: 61.35599893(D) CB :: 70.11482274(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.210842023(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.3908958(D) Ave N Shift Values>> N :: 115.42(4.75) 1.F93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.32 Y 0.31 C 0.15 D 0.08 L 0.08 N 0.01 K 0.01 HN Overlap>> 1.Y123 1.Y123 C Shift Assignments>> C :: 175.231634(D) CA :: 57.8202877(D) CB :: 39.82445787(D) Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.377505348(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.7795078(D) Ave N Shift Values>> N :: 120.45(4.18) 1.D94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.31 L 0.24 K 0.12 N 0.08 F 0.08 Y 0.05 C 0.05 R 0.02 HN Overlap>> 1.K98 1.K98 C Shift Assignments>> C :: 176.1238253(D) CA :: 54.09112515(D) CB :: 41.44243404(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.387381285(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.5734908(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S122 1.S122 C Shift Assignments>> C :: 175.0205598(D) CA :: 58.77006743(D) CB :: 63.79778234(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.291097339(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.1661001(D) Ave N Shift Values>> N :: 116.28(3.52) 1.K96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.18 M 0.17 C 0.16 Q 0.1 R 0.1 H 0.09 W 0.07 E 0.05 V 0.02 HN Overlap>> 1.E67 1.E67 1.D104 1.D104 C Shift Assignments>> C :: 176.9769395(D) CA :: 56.87808401(D) CB :: 32.62817381(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.436004259(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.170495(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.14 E 0.14 W 0.14 R 0.14 Q 0.13 C 0.12 K 0.08 M 0.06 C Shift Assignments>> C :: 176.7490597(D) CA :: 56.87426259(D) CB :: 30.11747814(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.324711528(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.327026(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 K 0.18 C 0.16 Q 0.14 R 0.09 H 0.08 W 0.06 E 0.04 V 0.02 HN Overlap>> 1.L75 1.D94 1.L75 1.D94 C Shift Assignments>> C :: 176.7770878(D) CA :: 56.51911532(D) CB :: 32.9242689(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.362006908(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.5417579(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.1666176(D) CA :: 58.40198241(D) CB :: 63.92054742(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.316324024(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.911952(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.88 M 0.08 C 0.01 C Shift Assignments>> C :: 177.3080908(D) CA :: 52.45639969(D) CB :: 19.38278069(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.377858121(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.0710394(D) Ave N Shift Values>> N :: 123.23(3.54) 1.C101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.2 L 0.15 Q 0.14 C 0.13 W 0.09 H 0.09 K 0.09 E 0.07 M 0.01 HN Overlap>> 1.Q113 1.D53 1.Q113 1.D53 C Shift Assignments>> C :: 172.7133029(D) CA :: 56.62282149(D) CB :: 27.54034799(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.352640427(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.3963092(D) Ave N Shift Values>> N :: 120.17(4.64) 1.P102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.6782086(D) CA :: 63.33527267 CB :: 32.23224779(D) CD :: 50.94663572 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 138.6388035 Ave N Shift Values>> N :: 134.16(6.62) 1.K103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.18 Q 0.17 C 0.16 R 0.07 H 0.07 W 0.05 E 0.03 V 0.01 HN Overlap>> 1.M33 1.M33 C Shift Assignments>> C :: 176.1497696(D) CA :: 56.15345479(D) CB :: 33.18423383(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.442966196(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.8888291(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.38 N 0.22 L 0.18 C 0.05 F 0.05 K 0.05 Y 0.03 HN Overlap>> 1.E67 1.K96 1.E67 1.K96 C Shift Assignments>> C :: 174.4438713(D) CA :: 52.32382642(D) CB :: 41.10133678(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.398870212(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 123.1561845(D) Ave N Shift Values>> N :: 120.65(3.86) 1.P105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.6085871(D) CA :: 63.18169694 CB :: 32.08952202(D) CD :: 51.152224 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 139.80138 Ave N Shift Values>> N :: 134.16(6.62) 1.A106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.09 C 0.01 HN Overlap>> 1.Q132 1.Q132 C Shift Assignments>> C :: 177.5648218(D) CA :: 52.43606834(D) CB :: 19.17028375(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.419057096(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.6518804(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.24 C 0.16 K 0.15 Q 0.11 H 0.1 R 0.1 W 0.05 E 0.03 HN Overlap>> 1.L73 1.L73 1.V36 1.V36 C Shift Assignments>> C :: 173.9858806(D) CA :: 54.02215703(D) CB :: 32.69668672(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.137919334(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.9084004(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.98 C 0.01 C Shift Assignments>> C :: 174.6318564 CA :: 61.56752109 CD :: 50.67041108 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 138.699604 Ave N Shift Values>> N :: 134.16(6.62) 1.P109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Consistent PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.6073353(D) CA :: 62.84524197 CB :: 32.21599355(D) CD :: 50.55873541 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 134.9404233 Ave N Shift Values>> N :: 134.16(6.62) 1.A110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.88 M 0.09 C 0.01 C Shift Assignments>> C :: 177.8483082(D) CA :: 52.48834391(D) CB :: 19.32013622(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.435203685(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.6630887(D) Ave N Shift Values>> N :: 123.23(3.54) 1.K111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.2 K 0.18 Q 0.17 C 0.16 R 0.07 H 0.07 W 0.05 E 0.03 V 0.01 HN Overlap>> 1.R41 1.K72 1.R41 1.K72 C Shift Assignments>> C :: 176.2710378(D) CA :: 56.19318833(D) CB :: 33.18676974(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.341523234(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.9871465(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.87 M 0.09 C 0.01 HN Overlap>> 1.A29 1.A29 C Shift Assignments>> C :: 177.5353474(D) CA :: 52.50435045(D) CB :: 19.27508477(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.35496009(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.5973992(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.15 Q 0.15 R 0.13 W 0.12 E 0.12 K 0.12 C 0.11 M 0.05 HN Overlap>> 1.C101 1.C101 1.D53 1.D53 C Shift Assignments>> C :: 175.804283(D) CA :: 55.73833403(D) CB :: 29.63171133(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.409122512(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.3799674(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V114 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.43 P 0.24 C 0.21 W 0.03 K 0.02 R 0.01 HN Overlap>> 1.Y123 1.Y123 C Shift Assignments>> C :: 176.0982846(D) CA :: 62.33098791(D) CB :: 32.84816699 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.259422339(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.809802(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.43 P 0.28 C 0.19 W 0.03 K 0.01 R 0.01 HN Overlap>> 1.V91 1.V91 C Shift Assignments>> C :: 176.28303 CA :: 62.50810919 CB :: 32.69922579 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.302224021 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.0087272 Ave N Shift Values>> N :: 121.14(4.54) 1.G116 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 L 0.11 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.2318475(D) CA :: 45.15734386(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.34447835(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.8259478(D) Ave N Shift Values>> N :: 109.67(3.87) 1.W117 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.16 H 0.15 K 0.14 W 0.11 C 0.11 R 0.11 E 0.1 M 0.04 L 0.02 C Shift Assignments>> C :: 173.9281672(D) CA :: 54.99345346(D) CB :: 29.16269781(D) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.088436277(D) Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.4575565(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P118 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> P 0.98 C 0.01 C Shift Assignments>> C :: 174.5997054(D) CA :: 61.54579312(D) CD :: 50.75313276(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 138.8408227(D) Ave N Shift Values>> N :: 134.16(6.62) 1.P119 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.7573489(D) CA :: 62.86415212(D) CB :: 31.742(D) CD :: 50.55418657(D) Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) N Shift Assignments>> N :: 135.420996(D) Ave N Shift Values>> N :: 134.16(6.62) 1.V120 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.43 P 0.26 C 0.2 W 0.03 K 0.02 R 0.01 HN Overlap>> 1.R41 1.R41 C Shift Assignments>> C :: 176.7836147(D) CA :: 62.36141736(D) CB :: 32.77948073(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.196753838(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.9236125(D) Ave N Shift Values>> N :: 121.14(4.54) 1.R121 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.15 H 0.15 C 0.12 W 0.12 M 0.11 E 0.11 Q 0.1 K 0.09 C Shift Assignments>> C :: 175.886415(D) CA :: 55.94905784(D) CB :: 30.96419764 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.421769332(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 125.0917749(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.S122 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S95 1.S95 C Shift Assignments>> C :: 174.0087812(D) CA :: 58.11158363(D) CB :: 63.97534706(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.328756788(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.2087256(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Y123 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.34 F 0.31 C 0.19 D 0.04 L 0.04 N 0.02 E 0.01 HN Overlap>> 1.F93 1.F93 1.V114 1.V114 C Shift Assignments>> C :: 175.4997677(D) CA :: 57.9367123(D) CB :: 38.98535984(D) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.315954155(D) Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.7991713(D) Ave N Shift Values>> N :: 120.52(4.2) 1.R124 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.15 H 0.15 C 0.12 M 0.12 W 0.11 E 0.11 Q 0.09 K 0.09 HN Overlap>> 1.L38 1.V55 1.L38 1.V55 C Shift Assignments>> C :: 175.7729348(D) CA :: 55.95684769(D) CB :: 31.06179523(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.217274426(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.2506523(D) Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K125 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.19 K 0.19 C 0.17 Q 0.17 R 0.08 H 0.07 W 0.05 E 0.03 V 0.02 HN Overlap>> 1.E44 1.E44 C Shift Assignments>> C :: 176.2059558(D) CA :: 56.58308977(D) CB :: 33.14543029(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.36132489(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.97442(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N126 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.49 D 0.17 C 0.09 Y 0.08 F 0.08 L 0.05 C Shift Assignments>> C :: 175.0315183(D) CA :: 53.38305256(D) CB :: 38.80393365(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.545297407(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.12729(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V127 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.43 P 0.25 C 0.2 W 0.03 K 0.02 R 0.01 C Shift Assignments>> C :: 175.9732611(D) CA :: 62.34336148(D) CB :: 32.80261182(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.116544524(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.4697332(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M128 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.21 K 0.17 C 0.15 Q 0.12 R 0.1 H 0.09 W 0.06 E 0.04 V 0.01 HN Overlap>> 1.D70 1.D70 C Shift Assignments>> C :: 176.1288722(D) CA :: 55.47577211(D) CB :: 32.71179794(D) Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.482950715(D) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 124.4155347(D) Ave N Shift Values>> N :: 120.09(3.57) 1.V129 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.45 P 0.24 C 0.21 W 0.02 K 0.02 R 0.01 C Shift Assignments>> C :: 176.1055731(D) CA :: 62.39112157(D) CB :: 32.95768621(D) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.223007642(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.1161843(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S130 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.4067703(D) CA :: 58.29469932(D) CB :: 63.89975032(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.471173257(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 119.58523(D) Ave N Shift Values>> N :: 116.28(3.52) 1.C131 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.17 W 0.14 K 0.13 Q 0.13 R 0.13 E 0.11 H 0.09 L 0.04 M 0.01 C Shift Assignments>> C :: 174.2487228(D) CA :: 58.4307322(D) CB :: 28.13987704(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.470438256(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.5043666(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Q132 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.15 H 0.15 K 0.13 W 0.13 E 0.13 R 0.12 C 0.11 M 0.04 HN Overlap>> 1.A106 1.A106 C Shift Assignments>> C :: 174.897979(D) CA :: 56.03183033(D) CB :: 29.51518252(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.485027556(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 123.6437435(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K133 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable ########################################################################### Overall Results: #Consistent: 18 #Clerical: 115 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 117 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 16 Shift Relative Order (SRO) Results: #Consistent: 133 #Suspicious: 0 C Shift Results: #Consistent: 19 #Duplicate: 298 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 1 #Duplicate: 106 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 9 #Duplicate: 108 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S12 CA = 58.70813308(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.9543e-01 1.S12 H = 8.569576989(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.2356e-01 1.S12 N = 118.389943(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.4890e-01 1.G13 CA = 45.42034626(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5813e-01 1.G13 H = 8.454562167(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.4803e-01 1.G13 N = 110.7769434(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.7485e-01 1.L14 CA = 55.14333487(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.2292e-01 1.L14 H = 8.107556046(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5058e-01 1.L14 N = 121.6849002(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.6419e-01 1.V15 CA = 59.84423244(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.5492e-01 1.V15 H = 8.175845932(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.6471e-01 1.V15 N = 122.9851258(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.8444e-01 1.R17 CA = 56.44571185(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.8836e-01 1.R17 H = 8.566396757(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.9260e-01 1.R17 N = 122.2652797(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.9050e-01 1.G18 CA = 45.38448084(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.7947e-01 1.G18 H = 8.564452198(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.1833e-01 1.G18 N = 110.5314973(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.2384e-01 1.Q22 CA = 56.30378407(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.0100e-01 1.Q22 H = 8.5121971(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.2042e-01 1.Q22 N = 120.9781771(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.6244e-01 1.T23 CA = 62.44240223(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.3157e-01 1.T23 H = 8.268149113(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.6379e-01 1.T23 N = 115.1099026(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.4795e-01 1.S24 CA = 58.68605265(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.8692e-01 1.S24 H = 8.36412176(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.8662e-01 1.S24 N = 118.0178306(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.2152e-01 1.L25 CA = 55.72840954(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.5941e-01 1.L25 H = 8.185513174(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.4543e-01 1.L25 N = 123.8520477(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.0950e-01 1.Y26 CA = 57.90250027(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.2778e-01 1.Y26 H = 8.038138189(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.9941e-01 1.Y26 N = 119.9397842(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.9012e-01 1.K27 CA = 56.28720938(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.6321e-01 1.K27 H = 8.081405135(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.5637e-01 1.K27 N = 123.0939371(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.8771e-01 1.K28 CA = 56.41776213(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.0884e-01 1.K28 H = 8.241269089(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.3191e-01 1.K28 N = 122.9344867(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.1717e-01 1.A29 CA = 52.88651184(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.9813e-01 1.A29 H = 8.389090166(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.5265e-01 1.A29 N = 125.6396547(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.9607e-01 1.G30 CA = 45.50313527(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.0902e-01 1.G30 H = 8.465224455(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.3520e-01 1.G30 N = 108.5075476(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.6389e-01 1.C31 CA = 58.54539662(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.4126e-01 1.C31 H = 8.206478452(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.8415e-01 1.C31 N = 118.7067986(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.5250e-01 1.M32 C = 176.2496017(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.7343e-01 1.M32 CA = 55.64129459(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.3353e-01 1.M32 H = 8.58979568(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.8255e-01 1.M32 N = 122.9653461(D), Expected = 120.09, Std = 3.5700, ChiSquare = 4.2058e-01 1.M33 C = 176.6235683(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.3192e-01 1.M33 CA = 55.78379714(D), Expected = 56.11, Std = 2.2300, ChiSquare = 8.8370e-01 1.M33 CB = 32.80187491(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.3307e-01 1.M33 H = 8.455416813(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.4466e-01 1.M33 N = 121.8815758(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.1578e-01 1.G34 C = 173.9651012(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.5966e-01 1.G34 CA = 45.38138538(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8131e-01 1.G34 H = 8.516346931(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.7435e-01 1.G34 N = 110.5901847(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.1206e-01 1.S35 C = 174.7940309(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.1941e-01 1.S35 CA = 58.49595875(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.1381e-01 1.S35 CB = 63.94795735(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2037e-01 1.S35 H = 8.251460501(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.6142e-01 1.S35 N = 115.7809857(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.8727e-01 1.V36 C = 176.2967787(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.2169e-01 1.V36 CA = 62.79429111(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.1527e-01 1.V36 CB = 32.77091835(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.8176e-01 1.V36 H = 8.23292217(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.3211e-01 1.V36 N = 121.8491946(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.7587e-01 1.E37 C = 176.5846805(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.8367e-01 1.E37 CA = 56.93754512(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.5480e-01 1.E37 CB = 30.12569601(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4637e-01 1.E37 H = 8.504330436(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.6763e-01 1.E37 N = 124.0926188(D), Expected = 120.67, Std = 3.4800, ChiSquare = 3.2536e-01 1.L38 C = 177.1877849(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.2043e-01 1.L38 CA = 55.62924072(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.9654e-01 1.L38 CB = 42.56715113(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.9120e-01 1.L38 H = 8.268920687(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.5225e-01 1.L38 N = 123.2045692(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.3027e-01 1.N39 C = 175.4029987(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.4077e-01 1.N39 CA = 53.46087297(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.6643e-01 1.N39 CB = 38.66108366(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.8635e-01 1.N39 H = 8.496705496(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.0356e-01 1.N39 N = 119.2986401(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.2712e-01 1.L40 C = 177.656807(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.3629e-01 1.L40 CA = 55.62413142(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.9845e-01 1.L40 CB = 42.28193933(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.8809e-01 1.L40 H = 8.228745777(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9846e-01 1.L40 N = 122.5740487(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5473e-01 1.R41 C = 176.8089066(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.4421e-01 1.R41 CA = 56.63131037(D), Expected = 56.77, Std = 2.3100, ChiSquare = 9.5212e-01 1.R41 CB = 30.69432488(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.9753e-01 1.R41 H = 8.298953563(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.2301e-01 1.R41 N = 120.9628494(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.6470e-01 1.E42 C = 177.0942409(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.0845e-01 1.E42 CA = 57.40279423(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.6840e-01 1.E42 CB = 30.2558895(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.8632e-01 1.E42 H = 8.453477768(D), Expected = 8.33, Std = 0.5900, ChiSquare = 8.3423e-01 1.E42 N = 121.2660342(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.6401e-01 1.T43 C = 174.8241638(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.7173e-01 1.T43 CA = 62.71031917(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.4985e-01 1.T43 CB = 69.79148428(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.6991e-01 1.T43 H = 8.107138505(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.3032e-01 1.T43 N = 114.3303966(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.1857e-01 1.E44 C = 176.6668627(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.1703e-01 1.E44 CA = 57.00669201(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.8084e-01 1.E44 CB = 30.13439943(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.4234e-01 1.E44 H = 8.382989004(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.2844e-01 1.E44 N = 122.9940511(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.0424e-01 1.L45 C = 177.3803409(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.4372e-01 1.L45 CA = 55.62567805(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.9787e-01 1.L45 CB = 42.38794069(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.6693e-01 1.L45 H = 8.219965579(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.8768e-01 1.L45 N = 122.6391273(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4166e-01 1.C46 C = 174.6950874(D), Expected = 174.95, Std = 2.0700, ChiSquare = 9.0199e-01 1.C46 CA = 58.84063995(D), Expected = 58.30, Std = 3.3300, ChiSquare = 8.7103e-01 1.C46 CB = 27.65785183(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.2139e-01 1.C46 H = 8.37181919(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.7835e-01 1.C46 N = 120.1925335(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.9613e-01 1.L47 C = 177.7446233(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.0311e-01 1.L47 CA = 55.47645514(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.4627e-01 1.L47 CB = 42.41762858(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5435e-01 1.L47 H = 8.347832561(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5615e-01 1.L47 N = 124.4311664(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.0972e-01 1.G48 C = 173.7042378(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.2974e-01 1.G48 CA = 45.32588581(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8564e-01 1.G48 H = 8.345352532(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.8116e-01 1.G48 N = 109.2510864(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.1380e-01 1.L49 C = 175.5465588(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.6600e-01 1.L49 CA = 53.1028969(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3731e-01 1.L49 CB = 41.70499993(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.4760e-01 1.L49 H = 8.143288764(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.9388e-01 1.L49 N = 122.8665297(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.9634e-01 1.P50 C = 177.6554573(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.4875e-01 1.P50 CA = 63.59150878(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.6340e-01 1.P50 CB = 31.99569242(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.0174e-01 1.G51 C = 174.8498054(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.0225e-01 1.G51 CA = 45.41419361(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.6179e-01 1.G51 H = 8.571740568(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.0996e-01 1.G51 N = 109.8301806(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.6698e-01 1.G52 C = 173.973372(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.5615e-01 1.G52 CA = 45.43417625(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.4991e-01 1.G52 H = 8.3080737(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.7309e-01 1.G52 N = 108.9142069(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.4516e-01 1.D53 C = 176.5090902(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.5029e-01 1.D53 CA = 54.41061438(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.9053e-01 1.D53 CB = 41.30382996(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9361e-01 1.D53 H = 8.422101747(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4674e-01 1.D53 N = 120.3863702(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.4555e-01 1.T54 C = 174.4001186(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.3665e-01 1.T54 CA = 62.05277966(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4852e-01 1.T54 CB = 69.92912862(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.0277e-01 1.T54 H = 8.183382676(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.2724e-01 1.T54 N = 114.6301857(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.6794e-01 1.V55 C = 175.4491767(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.2836e-01 1.V55 CA = 62.03420066(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.7338e-01 1.V55 CB = 32.8551433(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.4426e-01 1.V55 H = 8.182544965(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.7258e-01 1.V55 N = 123.1762201(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.5379e-01 1.A56 C = 175.394626(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.7085e-01 1.A56 CA = 50.54918676(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.9071e-01 1.A56 CB = 18.20092788(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.5841e-01 1.A56 H = 8.432859595(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.9794e-01 1.A56 N = 129.7296357(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.6350e-02 1.P57 C = 177.037499(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.4900e-01 1.P57 CB = 32.09843006(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.3325e-01 1.V58 C = 176.6305142(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.9483e-01 1.V58 CA = 62.53332877(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.8791e-01 1.V58 CB = 32.66028756(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.6893e-01 1.V58 H = 8.386752632(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.8518e-01 1.V58 N = 120.8331428(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.4611e-01 1.T59 C = 174.9813196(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.0201e-01 1.T59 CA = 61.75521445(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5758e-01 1.T59 CB = 70.02860154(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.5465e-01 1.T59 H = 8.245000352(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.9357e-01 1.T59 N = 117.5264826(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.5743e-01 1.G60 C = 173.8678339(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.9908e-01 1.G60 CA = 45.41958001(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.5859e-01 1.G60 H = 8.439483752(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.6624e-01 1.G60 N = 111.0142046(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.2834e-01 1.N61 C = 175.3874697(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.4768e-01 1.N61 CA = 53.28086753(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.9037e-01 1.N61 CB = 38.97849781(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.6445e-01 1.N61 H = 8.401012028(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.2285e-01 1.N61 N = 118.8705044(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.8822e-01 1.K62 C = 176.6344317(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.9778e-01 1.K62 CA = 56.46262293(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.2468e-01 1.K62 CB = 32.8871518(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.5647e-01 1.K62 H = 8.434497847(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8364e-01 1.K62 N = 122.0630323(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.8815e-01 1.R63 C = 176.7395979(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.7102e-01 1.R63 CA = 56.45137816(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.9029e-01 1.R63 CB = 30.64104771(D), Expected = 30.70, Std = 1.8300, ChiSquare = 9.7430e-01 1.R63 H = 8.42264491(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.6462e-01 1.R63 N = 122.2547198(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.9262e-01 1.G64 C = 173.8198241(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.7871e-01 1.G64 CA = 45.32339302(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.8416e-01 1.G64 H = 8.466093795(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.3416e-01 1.G64 N = 110.2038494(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.9028e-01 1.F65 C = 175.8554575(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.2679e-01 1.F65 CA = 58.00843936(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.7779e-01 1.F65 CB = 39.8861787(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.6038e-01 1.F65 H = 8.186008926(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.0905e-01 1.F65 N = 120.3205378(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.7529e-01 1.S66 C = 174.153102(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.8604e-01 1.S66 CA = 58.19708892(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.0057e-01 1.S66 CB = 63.97777994(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.0439e-01 1.S66 H = 8.324238152(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.4023e-01 1.S66 N = 117.6054767(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.0650e-01 1.E67 C = 176.6026779(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.9096e-01 1.E67 CA = 56.79440437(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.0144e-01 1.E67 CB = 30.45564909(D), Expected = 30.01, Std = 1.7200, ChiSquare = 7.9556e-01 1.E67 H = 8.480902997(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.9813e-01 1.E67 N = 123.0791129(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.8877e-01 1.T68 C = 174.5668335(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.8784e-01 1.T68 CA = 62.09734151(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.6223e-01 1.T68 CB = 69.85543945(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.3866e-01 1.T68 H = 8.271035699(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.6008e-01 1.T68 N = 115.7133477(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.5076e-01 1.V69 C = 175.505208(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.5182e-01 1.V69 CA = 62.42390772(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.8156e-01 1.V69 CB = 32.90846137(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.2058e-01 1.D70 C = 176.2709889(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.4123e-01 1.D70 CA = 54.21055645(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.1329e-01 1.D70 CB = 41.20503228(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.4098e-01 1.D70 H = 8.434671883(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.2981e-01 1.D70 N = 124.3849583(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.3324e-01 1.L71 C = 177.5207889(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.8864e-01 1.L71 CA = 55.64156295(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.9192e-01 1.L71 CB = 42.14528733(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.3018e-01 1.L71 H = 8.295079865(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2025e-01 1.L71 N = 124.0865239(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.6806e-01 1.K72 C = 176.6387749(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.9951e-01 1.K72 CA = 56.55632509(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.5798e-01 1.K72 CB = 32.39121692(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2273e-01 1.K72 H = 8.38066518(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.5066e-01 1.K72 N = 121.0680661(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.9618e-01 1.L73 C = 177.041641(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.7919e-01 1.L73 CA = 55.29507345(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.7876e-01 1.L73 CB = 42.5212254(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1054e-01 1.L73 H = 8.055072849(D), Expected = 8.23, Std = 0.6500, ChiSquare = 7.8784e-01 1.L73 N = 121.9832616(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7479e-01 1.N74 C = 175.233006(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.8351e-01 1.N74 CA = 53.1478458(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.3477e-01 1.N74 CB = 38.68012725(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.9534e-01 1.N74 H = 8.44238241(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.7090e-01 1.N74 N = 119.344438(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.1809e-01 1.L75 C = 177.2657111(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.8925e-01 1.L75 CA = 55.50551014(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.5713e-01 1.L75 CB = 42.19585433(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.5159e-01 1.L75 H = 8.262506599(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.6011e-01 1.L75 N = 122.5619924(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5715e-01 1.N76 C = 174.8115079(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.9784e-01 1.N76 CA = 53.44189206(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.5838e-01 1.N76 CB = 38.84128863(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.2867e-01 1.N76 H = 8.452239103(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.5860e-01 1.N76 N = 118.5268314(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.2031e-01 1.N77 C = 174.8184265(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.0083e-01 1.N77 CA = 53.28775397(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.9327e-01 1.N77 CB = 38.97243139(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.6728e-01 1.N77 H = 8.353690023(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.8266e-01 1.N77 N = 118.8689333(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.8791e-01 1.E78 C = 174.4739414(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.1917e-01 1.E78 CA = 54.59702674(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.9262e-01 1.E78 CB = 29.70151248(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.5766e-01 1.E78 H = 8.284116538(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.3801e-01 1.E78 N = 122.2701312(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.4565e-01 1.P79 C = 176.7749077(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.8684e-01 1.P79 CB = 32.47364479(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.9714e-01 1.A80 C = 177.6471386(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.6523e-01 1.A80 CA = 52.71839062(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.3138e-01 1.A80 CB = 19.21197372(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.1212e-01 1.A80 H = 8.48999476(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.2887e-01 1.A80 N = 124.0864477(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.0883e-01 1.N81 C = 175.3353009(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.7090e-01 1.N81 CA = 53.08635675(D), Expected = 53.54, Std = 1.8800, ChiSquare = 8.0932e-01 1.N81 CB = 38.91816471(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.9261e-01 1.N81 H = 8.385251236(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.4274e-01 1.N81 N = 117.6804393(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.5651e-01 1.K82 C = 176.7725172(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.4717e-01 1.K82 CA = 56.57716795(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.6543e-01 1.K82 CB = 32.94950534(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.2860e-01 1.K82 H = 8.390941515(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.3770e-01 1.K82 N = 122.3045833(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.3930e-01 1.E83 C = 177.1176819(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.9893e-01 1.E83 CA = 56.99813251(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.7761e-01 1.E83 CB = 30.06292416(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.7545e-01 1.E83 H = 8.539652595(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.2233e-01 1.E83 N = 122.2212699(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.5577e-01 1.G84 C = 174.2868873(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.2451e-01 1.G84 CA = 45.45623727(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3681e-01 1.G84 H = 8.490172812(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.0536e-01 1.G84 N = 110.3864564(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.5313e-01 1.S85 C = 174.9767677(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.3568e-01 1.S85 CA = 58.40981112(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.8088e-01 1.S85 CB = 64.06130294(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.5986e-01 1.S85 H = 8.27631078(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.9501e-01 1.S85 N = 115.7923486(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.8982e-01 1.T86 C = 174.7810091(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.9108e-01 1.T86 CA = 61.83094538(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.8060e-01 1.T86 CB = 69.92464918(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.0495e-01 1.T86 H = 8.371863441(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.3157e-01 1.T86 N = 115.9665858(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.0839e-01 1.T87 C = 174.2437509(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.6633e-01 1.T87 CA = 61.88057781(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.9574e-01 1.T87 CB = 69.78755661(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.7183e-01 1.T87 H = 8.189362185(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.3491e-01 1.T87 N = 116.1245601(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.8208e-01 1.H88 C = 174.4421527(D), Expected = 175.25, Std = 1.9700, ChiSquare = 6.8175e-01 1.H88 CA = 55.7176459(D), Expected = 56.52, Std = 2.3100, ChiSquare = 7.2834e-01 1.H88 CB = 30.07581714(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.3678e-01 1.H88 H = 8.421527367(D), Expected = 8.24, Std = 0.6800, ChiSquare = 7.8951e-01 1.H88 N = 121.2527178(D), Expected = 119.69, Std = 4.0000, ChiSquare = 6.9603e-01 1.D89 C = 175.9276154(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.8721e-01 1.D89 CA = 54.55692095(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.4773e-01 1.D89 CB = 41.21520253(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.3608e-01 1.D89 H = 8.416076142(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.5488e-01 1.D89 N = 122.03964(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.1884e-01 1.V90 C = 176.0384417(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.2569e-01 1.V90 CA = 62.36880355(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.6620e-01 1.V90 CB = 32.8859309(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.3058e-01 1.V90 H = 8.198720814(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.9163e-01 1.V90 N = 120.7845564(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.3760e-01 1.V91 C = 176.1015284(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.9993e-01 1.V91 CA = 62.3764105(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.6832e-01 1.V91 CB = 32.79736456(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.6998e-01 1.V91 H = 8.32542646(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5783e-01 1.V91 N = 124.9503421(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.0131e-01 1.T92 C = 174.0694646(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.8920e-01 1.T92 CA = 61.35599893(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.3869e-01 1.T92 CB = 70.11482274(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.1336e-01 1.T92 H = 8.210842023(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.6249e-01 1.T92 N = 118.3908958(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.3167e-01 1.F93 C = 175.231634(D), Expected = 175.42, Std = 1.9900, ChiSquare = 9.2459e-01 1.F93 CA = 57.8202877(D), Expected = 58.08, Std = 2.5700, ChiSquare = 9.1951e-01 1.F93 CB = 39.82445787(D), Expected = 39.99, Std = 2.0900, ChiSquare = 9.3687e-01 1.F93 H = 8.377505348(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.8060e-01 1.F93 N = 122.7795078(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.7732e-01 1.D94 C = 176.1238253(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.7460e-01 1.D94 CA = 54.09112515(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.6798e-01 1.D94 CB = 41.44243404(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.2845e-01 1.D94 H = 8.387381285(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.9386e-01 1.D94 N = 122.5734908(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.1826e-01 1.S95 C = 175.0205598(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.1585e-01 1.S95 CA = 58.77006743(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.8070e-01 1.S95 CB = 63.79778234(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.9880e-01 1.S95 H = 8.291097339(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.8499e-01 1.S95 N = 117.1661001(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.0125e-01 1.K96 C = 176.9769395(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.6621e-01 1.K96 CA = 56.87808401(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.7392e-01 1.K96 CB = 32.62817381(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.2756e-01 1.K96 H = 8.436004259(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.8180e-01 1.K96 N = 123.170495(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.7380e-01 1.E97 C = 176.7490597(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.5055e-01 1.E97 CA = 56.87426259(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.3112e-01 1.E97 CB = 30.11747814(D), Expected = 30.01, Std = 1.7200, ChiSquare = 9.5018e-01 1.E97 H = 8.324711528(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.9285e-01 1.E97 N = 121.327026(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.5025e-01 1.K98 C = 176.7770878(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.4535e-01 1.K98 CA = 56.51911532(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.4472e-01 1.K98 CB = 32.9242689(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.3987e-01 1.K98 H = 8.362006908(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7436e-01 1.K98 N = 122.5417579(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.9233e-01 1.S99 C = 174.1666176(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.9209e-01 1.S99 CA = 58.40198241(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.7790e-01 1.S99 CB = 63.92054742(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.3508e-01 1.S99 H = 8.316324024(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.5091e-01 1.S99 N = 116.911952(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.5752e-01 1.A100 C = 177.3080908(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.3931e-01 1.A100 CA = 52.45639969(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.2990e-01 1.A100 CB = 19.38278069(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.3858e-01 1.A100 H = 8.377858121(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6690e-01 1.A100 N = 126.0710394(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.2223e-01 1.C101 C = 172.7133029(D), Expected = 174.95, Std = 2.0700, ChiSquare = 2.7991e-01 1.C101 CA = 56.62282149(D), Expected = 58.30, Std = 3.3300, ChiSquare = 6.1450e-01 1.C101 CB = 27.54034799(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.1018e-01 1.C101 H = 8.352640427(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.5553e-01 1.C101 N = 120.3963092(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.6110e-01 1.P102 C = 176.6782086(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.6208e-01 1.P102 CB = 32.23224779(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.4598e-01 1.K103 C = 176.1497696(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.0637e-01 1.K103 CA = 56.15345479(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.1730e-01 1.K103 CB = 33.18423383(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2472e-01 1.K103 H = 8.442966196(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.7331e-01 1.K103 N = 121.8888291(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.2392e-01 1.D104 C = 174.4438713(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.6366e-01 1.D104 CA = 52.32382642(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4377e-01 1.D104 CB = 41.10133678(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.9133e-01 1.D104 H = 8.398870212(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.7822e-01 1.D104 N = 123.1561845(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.1616e-01 1.P105 C = 176.6085871(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.2539e-01 1.P105 CB = 32.08952202(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.3915e-01 1.A106 C = 177.5648218(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.3445e-01 1.A106 CA = 52.43606834(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.2220e-01 1.A106 CB = 19.17028375(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.3021e-01 1.A106 H = 8.419057096(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1504e-01 1.A106 N = 123.6518804(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.0514e-01 1.K107 C = 173.9858806(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.8449e-01 1.K107 CA = 54.02215703(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.8324e-01 1.K107 CB = 32.69668672(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.5819e-01 1.K107 H = 8.137919334(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.3083e-01 1.K107 N = 121.9084004(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.1989e-01 1.P109 C = 176.6073353(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.2473e-01 1.P109 CB = 32.21599355(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.5644e-01 1.A110 C = 177.8483082(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.5945e-01 1.A110 CA = 52.48834391(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.4207e-01 1.A110 CB = 19.32013622(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.6542e-01 1.A110 H = 8.435203685(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.9505e-01 1.A110 N = 124.6630887(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.8560e-01 1.K111 C = 176.2710378(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.5364e-01 1.K111 CA = 56.19318833(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.3084e-01 1.K111 CB = 33.18676974(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2361e-01 1.K111 H = 8.341523234(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0062e-01 1.K111 N = 120.9871465(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.8670e-01 1.A112 C = 177.5353474(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.2346e-01 1.A112 CA = 52.50435045(D), Expected = 53.14, Std = 1.9800, ChiSquare = 7.4818e-01 1.A112 CB = 19.27508477(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.8483e-01 1.A112 H = 8.35496009(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.9620e-01 1.A112 N = 125.5973992(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.0365e-01 1.Q113 C = 175.804283(D), Expected = 176.31, Std = 1.9500, ChiSquare = 7.9537e-01 1.Q113 CA = 55.73833403(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.9755e-01 1.Q113 CB = 29.63171133(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.0824e-01 1.Q113 H = 8.409122512(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.4855e-01 1.Q113 N = 120.3799674(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.9174e-01 1.V114 C = 176.0982846(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.0125e-01 1.V114 CA = 62.33098791(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.5566e-01 1.V114 H = 8.259422339(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.6360e-01 1.V114 N = 122.809802(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.1302e-01 1.G116 C = 173.2318475(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.3428e-01 1.G116 CA = 45.15734386(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.8568e-01 1.G116 H = 8.34447835(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.8223e-01 1.G116 N = 112.8259478(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.1479e-01 1.W117 C = 173.9281672(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.7551e-01 1.W117 CA = 54.99345346(D), Expected = 57.66, Std = 2.5800, ChiSquare = 3.0135e-01 1.W117 CB = 29.16269781(D), Expected = 30.01, Std = 2.0100, ChiSquare = 6.7336e-01 1.W117 H = 8.088436277(D), Expected = 8.29, Std = 0.7900, ChiSquare = 7.9861e-01 1.W117 N = 122.4575565(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.5243e-01 1.P118 C = 174.5997054(D), Expected = 176.75, Std = 1.5100, ChiSquare = 1.5444e-01 1.P118 CA = 61.54579312(D), Expected = 63.33, Std = 1.5200, ChiSquare = 2.4047e-01 1.P118 CD = 50.75313276(D), Expected = 50.32, Std = 0.9900, ChiSquare = 6.6174e-01 1.P118 N = 138.8408227(D), Expected = 134.16, Std = 6.6200, ChiSquare = 4.7952e-01 1.P119 C = 176.7573489(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.9612e-01 1.P119 CA = 62.86415212(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.5924e-01 1.P119 CB = 31.742(D), Expected = 31.85, Std = 1.1800, ChiSquare = 9.2708e-01 1.P119 CD = 50.55418657(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.1300e-01 1.P119 N = 135.420996(D), Expected = 134.16, Std = 6.6200, ChiSquare = 8.4893e-01 1.V120 C = 176.7836147(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.4025e-01 1.V120 CA = 62.36141736(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.6414e-01 1.V120 CB = 32.77948073(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.7795e-01 1.V120 H = 8.196753838(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.8931e-01 1.V120 N = 120.9236125(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.6199e-01 1.R121 C = 175.886415(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.9647e-01 1.R121 CA = 55.94905784(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.2230e-01 1.R121 H = 8.421769332(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.6572e-01 1.R121 N = 125.0917749(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.4352e-01 1.S122 C = 174.0087812(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.2232e-01 1.S122 CA = 58.11158363(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.6882e-01 1.S122 CB = 63.97534706(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.0569e-01 1.S122 H = 8.328756788(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.3414e-01 1.S122 N = 117.2087256(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.9190e-01 1.Y123 C = 175.4997677(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.6002e-01 1.Y123 CA = 57.9367123(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.3862e-01 1.Y123 CB = 38.98535984(D), Expected = 39.32, Std = 2.1600, ChiSquare = 8.7688e-01 1.Y123 H = 8.315954155(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.9558e-01 1.Y123 N = 122.7991713(D), Expected = 120.52, Std = 4.2000, ChiSquare = 5.8736e-01 1.R124 C = 175.7729348(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.5365e-01 1.R124 CA = 55.95684769(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.2483e-01 1.R124 CB = 31.06179523(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.4328e-01 1.R124 H = 8.217274426(D), Expected = 8.24, Std = 0.6100, ChiSquare = 9.7028e-01 1.R124 N = 123.2506523(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.0545e-01 1.K125 C = 176.2059558(D), Expected = 176.64, Std = 2.0000, ChiSquare = 8.2819e-01 1.K125 CA = 56.58308977(D), Expected = 56.95, Std = 2.2000, ChiSquare = 8.6755e-01 1.K125 CB = 33.14543029(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.4173e-01 1.K125 H = 8.36132489(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.7523e-01 1.K125 N = 122.97442(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.0973e-01 1.N126 C = 175.0315183(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.9401e-01 1.N126 CA = 53.38305256(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.3347e-01 1.N126 CB = 38.80393365(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.4625e-01 1.N126 H = 8.545297407(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.4452e-01 1.N126 N = 120.12729(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.6639e-01 1.V127 C = 175.9732611(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.5250e-01 1.V127 CA = 62.34336148(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.5911e-01 1.V127 CB = 32.80261182(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.6764e-01 1.V127 H = 8.116544524(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.9572e-01 1.V127 N = 120.4697332(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.8263e-01 1.M128 C = 176.1288722(D), Expected = 176.18, Std = 2.0900, ChiSquare = 9.8048e-01 1.M128 CA = 55.47577211(D), Expected = 56.11, Std = 2.2300, ChiSquare = 7.7610e-01 1.M128 CB = 32.71179794(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.0116e-01 1.M128 H = 8.482950715(D), Expected = 8.26, Std = 0.6000, ChiSquare = 7.1020e-01 1.M128 N = 124.4155347(D), Expected = 120.09, Std = 3.5700, ChiSquare = 2.2565e-01 1.V129 C = 176.1055731(D), Expected = 175.62, Std = 1.9000, ChiSquare = 7.9829e-01 1.V129 CA = 62.39112157(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7242e-01 1.V129 CB = 32.95768621(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.9878e-01 1.V129 H = 8.223007642(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.2035e-01 1.V129 N = 122.1161843(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.2975e-01 1.S130 C = 174.4067703(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.0134e-01 1.S130 CA = 58.29469932(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.3721e-01 1.S130 CB = 63.89975032(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.4626e-01 1.S130 H = 8.471173257(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.4592e-01 1.S130 N = 119.58523(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.4774e-01 1.C131 C = 174.2487228(D), Expected = 174.95, Std = 2.0700, ChiSquare = 7.3477e-01 1.C131 CA = 58.4307322(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.6868e-01 1.C131 CB = 28.13987704(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.6918e-01 1.C131 H = 8.470438256(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.0444e-01 1.C131 N = 121.5043666(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.7367e-01 1.Q132 C = 174.897979(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.6900e-01 1.Q132 CA = 56.03183033(D), Expected = 56.57, Std = 2.1400, ChiSquare = 8.0144e-01 1.Q132 CB = 29.51518252(D), Expected = 29.19, Std = 1.8200, ChiSquare = 8.5820e-01 1.Q132 H = 8.485027556(D), Expected = 8.22, Std = 0.5900, ChiSquare = 6.5329e-01 1.Q132 N = 123.6437435(D), Expected = 119.89, Std = 3.6000, ChiSquare = 2.9708e-01