Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Duplicate PRTL>> M 0.23 K 0.16 C 0.15 Q 0.11 R 0.1 H 0.1 W 0.06 E 0.03 C Shift Assignments>> C :: 174.987(D) CA :: 54.704(D) CB :: 32.667(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) N Shift Assignments>> N :: 120.532(D) Ave N Shift Values>> N :: 120.09(3.57) 1.N5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.66 D 0.1 C 0.1 Y 0.04 F 0.04 L 0.02 M 0.01 C Shift Assignments>> CA :: 51.951(D) CB :: 38.215(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 :: 8.255(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 :: 122.302(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.42 V 0.36 C 0.12 I 0.06 W 0.01 C Shift Assignments>> C :: 177.805(D) CA :: 64.530(D) CB :: 30.988 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) 1.Y7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.36 C 0.31 Y 0.09 V 0.08 E 0.06 F 0.05 C Shift Assignments>> C :: 178.204(D) CA :: 61.762(D) CB :: 36.369(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 :: 8.366(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 :: 116.452(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.39 V 0.27 C 0.27 Y 0.02 F 0.01 C Shift Assignments>> C :: 177.889(D) CA :: 64.255(D) CB :: 35.897(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.827(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.522(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.32 C 0.3 Y 0.12 E 0.09 F 0.07 V 0.04 M 0.01 C Shift Assignments>> C :: 178.017(D) CA :: 61.055(D) CB :: 36.658(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 :: 6.823(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 :: 118.476(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.26 Y 0.24 D 0.12 L 0.11 C 0.11 I 0.05 K 0.03 N 0.02 C Shift Assignments>> C :: 177.877(D) CA :: 57.209(D) CB :: 40.243(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 :: 7.692(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 :: 118.750(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 174.929(D) CA :: 47.197(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.415(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.238(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.82 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 173.572(D) CA :: 47.346(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.357(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.534(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.67 A 0.26 I 0.04 C 0.01 C Shift Assignments>> C :: 180.332(D) CA :: 55.225(D) CB :: 17.214(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.393(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.697(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.64 C 0.21 V 0.05 Y 0.04 F 0.03 C Shift Assignments>> C :: 177.153(D) CA :: 64.003(D) CB :: 37.162(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.671(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.541(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.25 Y 0.21 L 0.14 D 0.11 K 0.1 C 0.1 I 0.04 N 0.01 HN Overlap>> 1.A55 1.A55 C Shift Assignments>> C :: 177.848(D) CA :: 57.359(D) CB :: 40.753(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 :: 7.797(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 :: 118.484(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.76 A 0.18 I 0.03 C 0.01 C Shift Assignments>> C :: 179.182(D) CA :: 55.245(D) CB :: 16.366(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.424(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.354(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.25 C 0.23 W 0.15 E 0.06 K 0.06 V 0.05 R 0.04 H 0.04 Q 0.04 P 0.02 HN Overlap>> 1.I40 1.I40 C Shift Assignments>> C :: 177.269(D) CA :: 61.113(D) CB :: 29.270(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 :: 7.653(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 :: 119.194(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.42 P 0.28 C 0.13 I 0.12 W 0.01 C Shift Assignments>> C :: 180.453(D) CA :: 65.592(D) CB :: 30.549(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 :: 8.700(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 :: 116.949(D) Ave N Shift Values>> N :: 121.14(4.54) 1.I19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.39 V 0.32 C 0.24 Y 0.01 C Shift Assignments>> C :: 177.866(D) CA :: 65.059(D) CB :: 35.892(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.447(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.776(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.49 P 0.21 C 0.1 A 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 175.411 CA :: 48.012(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.518(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.248(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.28 S 0.21 T 0.19 I 0.13 P 0.12 C 0.02 C Shift Assignments>> C :: 175.201 CA :: 65.726(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 :: 10.283(S) 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 :: 124.322 Ave N Shift Values>> N :: 115.42(4.75) 1.T22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.46 T 0.23 I 0.16 S 0.06 C 0.03 P 0.03 C Shift Assignments>> C :: 177.386(D) CA :: 67.598(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 :: 7.919(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 :: 120.666(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.29 Y 0.28 C 0.13 I 0.09 L 0.08 D 0.07 K 0.02 N 0.01 C Shift Assignments>> C :: 178.509(D) CA :: 57.927(D) CB :: 40.036(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 :: 8.586(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 :: 122.792(D) Ave N Shift Values>> N :: 121.86(3.9) 1.M24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.22 K 0.16 M 0.11 R 0.09 V 0.09 W 0.09 H 0.07 Q 0.07 E 0.06 HN Overlap>> 1.W66 1.W66 C Shift Assignments>> C :: 181.507(D) CA :: 58.714(D) CB :: 32.545(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 :: 8.375(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 :: 121.252(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 W 0.18 E 0.12 R 0.1 H 0.09 Q 0.07 I 0.06 V 0.05 K 0.03 M 0.03 C Shift Assignments>> C :: 178.589(D) CA :: 59.743(D) CB :: 30.225(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 :: 7.622(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 :: 125.283(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.33 Y 0.24 F 0.2 C 0.18 E 0.01 C Shift Assignments>> C :: 176.264(D) CA :: 60.312(D) CB :: 38.573(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 :: 7.351(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 :: 119.009(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.450(D) CA :: 60.335(D) CB :: 63.637(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.955(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 :: 113.445(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.22 R 0.18 C 0.15 Q 0.06 H 0.03 W 0.03 I 0.02 E 0.01 C Shift Assignments>> C :: 177.869(D) CA :: 56.052(D) CB :: 25.872(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 :: 7.649(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 :: 121.199(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.908(D) CA :: 46.065(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.206(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.873(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.34 E 0.13 V 0.11 K 0.08 M 0.07 Q 0.07 I 0.06 Y 0.04 F 0.02 W 0.01 R 0.01 H 0.01 C Shift Assignments>> C :: 173.675(D) CA :: 59.761(D) CB :: 35.030(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 :: 7.967(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 :: 112.908(D) Ave N Shift Values>> N :: 120.45(4.18) 1.T31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.993(D) CA :: 61.983(D) CB :: 70.189(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 :: 7.517(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 :: 102.422(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.18 R 0.16 C 0.13 Q 0.12 W 0.11 M 0.11 E 0.09 K 0.05 C Shift Assignments>> C :: 178.095(D) CA :: 54.036(D) CB :: 30.459(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 :: 7.460(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 :: 119.829(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.L33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.23 I 0.14 C 0.13 K 0.12 L 0.05 D 0.01 R 0.01 C Shift Assignments>> C :: 177.301(D) CA :: 59.774(D) CB :: 41.177(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 :: 9.045(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 :: 130.834(D) Ave N Shift Values>> N :: 121.86(3.9) 1.W34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.41 P 0.22 C 0.21 R 0.04 W 0.03 K 0.02 C Shift Assignments>> CA :: 61.641(D) CB :: 26.276(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 :: 9.249(D) HE1 :: 10.466(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 :: 118.875(D) NE1 :: 130.118(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.38 P 0.29 I 0.15 C 0.14 W 0.01 C Shift Assignments>> C :: 178.479(D) CA :: 65.296(D) CB :: 30.397 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) 1.S36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 175.312(D) CA :: 63.752(D) CB :: 61.973(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.187(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 :: 113.696(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.58 P 0.21 C 0.11 I 0.07 C Shift Assignments>> C :: 178.162(D) CA :: 66.509(D) CB :: 30.956(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 :: 8.368(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 :: 121.816(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.5 P 0.2 C 0.1 A 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 174.725(D) CA :: 48.002(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.696(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.011(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.092(D) CA :: 68.743(D) CB :: 68.203(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 :: 8.491(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 :: 121.497(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.71 C 0.18 V 0.06 Y 0.02 F 0.01 HN Overlap>> 1.E17 1.E17 C Shift Assignments>> C :: 178.235(D) CA :: 65.571(D) CB :: 37.221(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.598(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.222(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.63 C 0.2 V 0.12 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.860(D) CA :: 65.619(D) CB :: 36.781(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.513(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.701(D) Ave N Shift Values>> N :: 121.46(4.28) 1.C42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.43 I 0.42 C 0.12 V 0.01 C Shift Assignments>> C :: 177.599(D) CA :: 65.267(D) CB :: 25.873(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.282(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 :: 117.591(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Y43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 E 0.15 M 0.13 Q 0.13 K 0.12 V 0.04 Y 0.03 I 0.02 H 0.01 R 0.01 W 0.01 F 0.01 C Shift Assignments>> C :: 178.779(D) CA :: 58.144(D) CB :: 34.878(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 :: 8.948(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 :: 119.424(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.47 I 0.41 C 0.09 HN Overlap>> 1.L77 1.L77 C Shift Assignments>> C :: 176.510(D) CA :: 65.352(D) CB :: 26.312(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.734(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 :: 118.877(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.71 A 0.23 I 0.03 C 0.01 C Shift Assignments>> C :: 178.498(D) CA :: 55.075(D) CB :: 16.775(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.404(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.610(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.466(D) CA :: 62.638(D) CB :: 63.640 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.522(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 :: 111.453(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.58 C 0.16 Y 0.12 F 0.1 C Shift Assignments>> C :: 177.711(D) CA :: 62.530(D) CB :: 38.499(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 :: 8.630(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 :: 115.622(D) Ave N Shift Values>> N :: 120.45(4.18) 1.W48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.43 P 0.23 C 0.17 W 0.06 V 0.02 K 0.01 R 0.01 E 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 178.349(D) CA :: 62.389(D) CB :: 28.259(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 :: 8.417(D) HE1 :: 10.833(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 :: 120.894(D) NE1 :: 131.146(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.26 Y 0.22 K 0.11 L 0.11 C 0.11 D 0.08 I 0.06 C Shift Assignments>> C :: 179.609(D) CA :: 57.954(D) CB :: 40.856(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 :: 8.696(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 :: 119.713(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.26 Y 0.23 L 0.12 C 0.11 D 0.1 K 0.07 I 0.05 N 0.01 C Shift Assignments>> C :: 179.404(D) CA :: 57.470(D) CB :: 40.564(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 :: 8.845(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 :: 121.289(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.7 A 0.25 I 0.02 C 0.01 C Shift Assignments>> C :: 178.958(D) CA :: 54.655(D) CB :: 16.427(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.382(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.679(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 R 0.22 C 0.13 Q 0.09 K 0.09 H 0.05 W 0.05 E 0.02 I 0.02 C Shift Assignments>> C :: 177.438(D) CA :: 55.855(D) CB :: 26.514(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 :: 7.167(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 :: 113.383(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.790(D) CA :: 64.333(D) CB :: 69.878(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 :: 7.860(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 :: 109.795(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.24 Y 0.21 D 0.15 L 0.13 C 0.1 K 0.04 N 0.04 I 0.03 C Shift Assignments>> C :: 177.613(D) CA :: 56.754(D) CB :: 40.314(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 :: 7.238(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 :: 121.408(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.6 M 0.38 C 0.01 HN Overlap>> 1.L15 1.L15 C Shift Assignments>> C :: 177.456(D) CA :: 52.936(D) CB :: 17.085(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.730(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.502(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 F 0.2 Y 0.15 L 0.13 C 0.09 R 0.07 D 0.05 I 0.04 C Shift Assignments>> C :: 175.214(D) CA :: 58.318(D) CB :: 41.807(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 :: 7.651(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 :: 113.754(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.29 Y 0.28 C 0.13 D 0.08 I 0.08 L 0.08 N 0.02 K 0.01 C Shift Assignments>> CA :: 57.671(D) CB :: 39.890(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.838(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.667(D) Ave N Shift Values>> N :: 121.46(4.28) 1.P58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.37 P 0.33 C 0.18 W 0.04 K 0.01 R 0.01 I 0.01 C Shift Assignments>> C :: 177.865(D) CA :: 62.486(D) CB :: 32.113 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) 1.T59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.499(D) CA :: 65.975(D) CB :: 68.030(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 :: 8.448(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 :: 119.080(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 0.86 C 0.06 L 0.05 C Shift Assignments>> C :: 176.232(D) CA :: 46.982(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.946(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.599(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.56 C 0.24 V 0.1 Y 0.04 F 0.02 C Shift Assignments>> C :: 177.270(D) CA :: 63.969(D) CB :: 36.642(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 6.881(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.423(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.68 A 0.24 I 0.04 C 0.01 C Shift Assignments>> C :: 179.258(D) CA :: 55.329(D) CB :: 17.203(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.926(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.125(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.41 C 0.2 Y 0.19 F 0.15 E 0.02 C Shift Assignments>> C :: 177.211(D) CA :: 60.986(D) CB :: 38.043(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 :: 8.685(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 :: 116.581(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.53 A 0.39 I 0.03 C 0.02 C Shift Assignments>> C :: 179.215(D) CA :: 55.111(D) CB :: 18.114(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.845(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.453(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.71 C 0.18 V 0.05 Y 0.02 F 0.02 C Shift Assignments>> C :: 176.577(D) CA :: 65.138(D) CB :: 37.314(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.111(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 115.779(D) Ave N Shift Values>> N :: 121.46(4.28) 1.W66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.23 C 0.2 R 0.13 W 0.11 Q 0.07 K 0.06 E 0.06 H 0.05 L 0.03 P 0.01 HN Overlap>> 1.M24 1.M24 C Shift Assignments>> C :: 179.939(D) CA :: 59.672(D) CB :: 27.581(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 :: 8.293(D) HE1 :: 11.227 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 :: 121.315(D) NE1 :: 134.553 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.7 C 0.11 P 0.1 I 0.06 C Shift Assignments>> C :: 177.337(D) CA :: 67.365(D) CB :: 31.013(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 :: 8.530(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 :: 116.206(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.68 C 0.1 P 0.08 A 0.05 L 0.03 N 0.01 C Shift Assignments>> C :: 173.545(D) CA :: 47.742(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.948(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.506(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.48 P 0.33 C 0.11 I 0.05 C Shift Assignments>> C :: 178.077(D) CA :: 65.677(D) CB :: 31.090(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 :: 8.570(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 :: 117.406(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 175.852(D) CA :: 47.086(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.027(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.573(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.66 C 0.19 V 0.11 Y 0.01 F 0.01 C Shift Assignments>> C :: 178.818(D) CA :: 65.832(D) CB :: 36.882(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.547(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.383(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.6 P 0.19 C 0.11 I 0.07 C Shift Assignments>> C :: 177.527(D) CA :: 66.645(D) CB :: 30.998(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 :: 7.173(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 :: 120.153(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.22 F 0.21 Y 0.17 L 0.13 C 0.09 D 0.06 I 0.04 R 0.04 C Shift Assignments>> C :: 179.382(D) CA :: 58.013(D) CB :: 41.496(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 :: 8.810(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 :: 118.262(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 V 0.26 I 0.21 E 0.04 Y 0.04 F 0.01 K 0.01 M 0.01 C Shift Assignments>> C :: 179.734(D) CA :: 62.197(D) CB :: 35.377(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.397(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.494(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.045(D) CA :: 63.004(D) CB :: 61.987 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.538(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 :: 120.304(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.23 K 0.21 Y 0.18 L 0.12 C 0.09 D 0.06 I 0.05 R 0.03 C Shift Assignments>> C :: 178.845(D) CA :: 58.188(D) CB :: 41.410(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 :: 8.384(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 :: 124.387(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.22 K 0.12 C 0.11 L 0.11 D 0.07 I 0.06 HN Overlap>> 1.C44 1.C44 C Shift Assignments>> C :: 179.028(D) CA :: 58.129(D) CB :: 40.889(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 :: 8.746(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 :: 118.935(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.381(D) CA :: 62.566(D) CB :: 62.980(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.160(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 :: 115.032(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.21 C 0.19 W 0.12 R 0.1 K 0.08 Q 0.08 E 0.07 H 0.06 L 0.02 P 0.01 C Shift Assignments>> C :: 177.965(D) CA :: 59.621(D) CB :: 27.976(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 :: 7.969(D) HE1 :: 10.381(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 :: 126.356(D) NE1 :: 130.543(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.86 C 0.06 L 0.05 C Shift Assignments>> C :: 173.690(D) CA :: 47.007(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.294(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.613(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.24 C 0.23 Y 0.23 F 0.16 E 0.08 M 0.01 C Shift Assignments>> C :: 176.829(D) CA :: 59.600(D) CB :: 37.697(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 :: 8.348(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 :: 113.613(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.2 D 0.19 Y 0.17 F 0.17 C 0.11 L 0.08 I 0.01 C Shift Assignments>> C :: 176.452(D) CA :: 55.279(D) CB :: 39.258(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 :: 6.843(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 :: 112.187(D) Ave N Shift Values>> N :: 120.45(4.18) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.874(D) CA :: 46.263(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.502(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.613(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 R 0.21 K 0.15 C 0.14 Q 0.07 H 0.04 W 0.04 I 0.02 E 0.02 C Shift Assignments>> C :: 174.324(D) CA :: 55.986(D) CB :: 26.173(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 :: 7.363(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 :: 118.821(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 R 0.15 Q 0.13 W 0.12 C 0.12 E 0.11 M 0.09 K 0.06 C Shift Assignments>> C :: 175.338(D) CA :: 55.009(D) CB :: 30.309(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 :: 8.039(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 :: 126.754(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.L86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 R 0.21 D 0.18 G 0.1 C 0.04 K 0.03 F 0.03 Y 0.01 N 0.01 C Shift Assignments>> C :: 174.802(D) CA :: 53.039(D) CB :: 43.333(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 :: 7.029(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 :: 122.572(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.38 N 0.25 L 0.17 C 0.06 K 0.04 F 0.03 Y 0.02 C Shift Assignments>> C :: 175.284(D) CA :: 50.981(D) CB :: 41.299(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 :: 7.457(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 :: 119.064(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.27 I 0.22 F 0.21 C 0.2 E 0.04 C Shift Assignments>> CA :: 59.258(D) CB :: 38.200(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 :: 8.744(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 :: 118.472(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.49 P 0.23 C 0.13 I 0.13 W 0.01 C Shift Assignments>> C :: 177.819(D) CA :: 66.139(D) CB :: 30.565(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) 1.A90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.68 A 0.23 I 0.05 C 0.02 C Shift Assignments>> C :: 178.852(D) CA :: 55.541(D) CB :: 17.370(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.504(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.262(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.68 C 0.19 V 0.05 Y 0.03 F 0.02 C Shift Assignments>> C :: 178.408(D) CA :: 64.836(D) CB :: 37.186(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.135(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.868(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.44 C 0.27 V 0.23 Y 0.02 F 0.01 C Shift Assignments>> C :: 178.398(D) CA :: 64.257(D) CB :: 36.080(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.783(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.242(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.73 C 0.09 P 0.05 A 0.04 L 0.03 N 0.01 C Shift Assignments>> C :: 175.902(D) CA :: 47.638(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.726(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.697(D) Ave N Shift Values>> N :: 109.67(3.87) 1.M94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.3 V 0.24 K 0.11 Q 0.08 M 0.06 W 0.05 R 0.04 H 0.03 E 0.02 P 0.01 I 0.01 C Shift Assignments>> C :: 178.272(D) CA :: 60.165(D) CB :: 33.372(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 :: 8.761(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 :: 120.827(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 W 0.12 K 0.12 V 0.12 R 0.1 H 0.08 E 0.08 M 0.07 Q 0.03 C Shift Assignments>> C :: 178.143(D) CA :: 59.329(D) CB :: 31.971(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 :: 8.550(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 :: 119.946(D) Ave N Shift Values>> N :: 120.09(3.57) 1.L96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.3 Y 0.29 C 0.14 I 0.11 L 0.06 D 0.05 K 0.01 N 0.01 C Shift Assignments>> C :: 178.741(D) CA :: 58.228(D) CB :: 39.906 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 :: 8.231(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 :: 120.491(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.73 C 0.17 V 0.03 Y 0.02 F 0.02 C Shift Assignments>> C :: 177.161(D) CA :: 65.196(D) CB :: 37.521(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.961(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.304(D) Ave N Shift Values>> N :: 121.46(4.28) 1.C98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.43 I 0.38 C 0.14 W 0.01 C Shift Assignments>> C :: 176.254(D) CA :: 63.180(D) CB :: 26.086(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.403(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 :: 117.809(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.65 A 0.28 I 0.03 C 0.01 C Shift Assignments>> C :: 178.920(D) CA :: 55.050(D) CB :: 17.235(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.761(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.427(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.48 G 0.18 A 0.15 C 0.06 N 0.05 D 0.01 C Shift Assignments>> C :: 175.159(D) CA :: 48.430(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.484(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.819(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.61 P 0.15 C 0.12 I 0.09 HN Overlap>> 1.L102 1.L102 C Shift Assignments>> C :: 178.193(D) CA :: 66.887(D) CB :: 30.784(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 :: 8.324(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 :: 120.963(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.29 Y 0.25 C 0.12 I 0.11 K 0.07 L 0.07 D 0.04 HN Overlap>> 1.V101 1.V101 C Shift Assignments>> C :: 178.429(D) CA :: 58.793(D) CB :: 40.678(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 :: 8.354(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 :: 120.999(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.75 C 0.16 V 0.04 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.805(D) CA :: 65.798(D) CB :: 37.494(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.296(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.757(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.77 C 0.15 V 0.02 Y 0.02 F 0.01 C Shift Assignments>> C :: 177.105(D) CA :: 65.737(D) CB :: 37.792(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.939(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.503(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.23 F 0.22 C 0.14 D 0.13 N 0.12 L 0.07 I 0.03 E 0.01 C Shift Assignments>> C :: 176.216(D) CA :: 56.148(D) CB :: 39.088(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 :: 7.923(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 :: 114.790(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 K 0.2 D 0.2 F 0.1 Y 0.07 R 0.07 C 0.05 N 0.02 C Shift Assignments>> C :: 177.431(D) CA :: 55.459(D) CB :: 41.856(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 :: 8.251(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 :: 114.409(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 R 0.22 D 0.17 K 0.09 F 0.05 C 0.04 Y 0.03 G 0.02 N 0.01 C Shift Assignments>> C :: 176.697(D) CA :: 54.447(D) CB :: 42.902(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 :: 7.660(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 :: 114.945(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.535(D) CA :: 57.578(D) CB :: 63.585(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.128(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 :: 112.282(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.15 H 0.15 K 0.12 R 0.12 W 0.12 E 0.12 C 0.11 M 0.05 C Shift Assignments>> C :: 176.690(D) CA :: 55.598(D) CB :: 29.534(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 :: 9.412(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 :: 127.250(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.S110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.049(D) CA :: 58.334(D) CB :: 63.076(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.488(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 :: 117.250(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T111 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> CA :: 58.935(D) CB :: 69.143(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 :: 7.613(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 :: 116.367(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P112 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.22 V 0.2 T 0.18 S 0.16 I 0.14 C 0.03 F 0.01 Y 0.01 C Shift Assignments>> C :: 175.743(D) CA :: 63.100(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) 1.H113 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.15 R 0.15 E 0.14 W 0.14 C 0.12 Q 0.12 M 0.07 K 0.06 C Shift Assignments>> CA :: 56.763(D) CB :: 30.366(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 :: 7.782(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 :: 123.876(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 2.P4P1 Overall Status: Residue type P4P not supported. ########################################################################### Overall Results: #Consistent: 3 #Clerical: 109 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 113 #Suspicious: 0 C Shift Results: #Consistent: 8 #Duplicate: 301 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 1 #Duplicate: 106 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 2 #Duplicate: 107 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M4 C = 174.987(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.6813e-01 1.M4 CA = 54.704(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.2837e-01 1.M4 CB = 32.667(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.8535e-01 1.M4 N = 120.532(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.0147e-01 1.N5 CA = 51.951(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.9799e-01 1.N5 CB = 38.215(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.7866e-01 1.N5 H = 8.255(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.9267e-01 1.N5 N = 122.302(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.0275e-01 1.P6 C = 177.805(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.8476e-01 1.P6 CA = 64.530(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.2984e-01 1.Y7 C = 178.204(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.5882e-01 1.Y7 CA = 61.762(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.4789e-01 1.Y7 CB = 36.369(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.7187e-01 1.Y7 H = 8.366(D), Expected = 8.32, Std = 0.7300, ChiSquare = 9.4976e-01 1.Y7 N = 116.452(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.3276e-01 1.I8 C = 177.889(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.8825e-01 1.I8 CA = 64.255(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2367e-01 1.I8 CB = 35.897(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.7606e-01 1.I8 H = 7.827(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.0530e-01 1.I8 N = 120.522(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.2653e-01 1.Y9 C = 178.017(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.8848e-01 1.Y9 CA = 61.055(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.4388e-01 1.Y9 CB = 36.658(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.1780e-01 1.Y9 H = 6.823(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.0298e-02 1.Y9 N = 118.476(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.2649e-01 1.L10 C = 177.877(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.5417e-01 1.L10 CA = 57.209(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.5566e-01 1.L10 CB = 40.243(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.7156e-01 1.L10 H = 7.692(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.0785e-01 1.L10 N = 118.750(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2520e-01 1.G11 C = 174.929(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.7323e-01 1.G11 CA = 47.197(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.6809e-01 1.G11 H = 8.415(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.9596e-01 1.G11 N = 105.238(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.5212e-01 1.G12 C = 173.572(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.7405e-01 1.G12 CA = 47.346(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3634e-01 1.G12 H = 8.357(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.6687e-01 1.G12 N = 107.534(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.8099e-01 1.A13 C = 180.332(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.2364e-01 1.A13 CA = 55.225(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9233e-01 1.A13 CB = 17.214(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.2639e-01 1.A13 H = 8.393(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.4771e-01 1.A13 N = 125.697(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.8587e-01 1.I14 C = 177.153(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.9736e-01 1.I14 CA = 64.003(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.7191e-01 1.I14 CB = 37.162(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.6739e-01 1.I14 H = 7.671(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.7047e-01 1.I14 N = 120.541(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.2999e-01 1.L15 C = 177.848(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.6477e-01 1.L15 CA = 57.359(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.1425e-01 1.L15 CB = 40.753(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.0756e-01 1.L15 H = 7.797(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.0531e-01 1.L15 N = 118.484(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.8669e-01 1.A16 C = 179.182(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.9841e-01 1.A16 CA = 55.245(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.8772e-01 1.A16 CB = 16.366(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.4851e-01 1.A16 H = 8.424(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.0890e-01 1.A16 N = 118.354(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.6839e-01 1.E17 C = 177.269(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.3787e-01 1.E17 CA = 61.113(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.9550e-02 1.E17 CB = 29.270(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.6703e-01 1.E17 H = 7.653(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.5119e-01 1.E17 N = 119.194(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.7146e-01 1.V18 C = 180.453(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.0969e-02 1.V18 CA = 65.592(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.7809e-01 1.V18 CB = 30.549(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.2306e-01 1.V18 H = 8.700(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.4058e-01 1.V18 N = 116.949(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.5594e-01 1.I19 C = 177.866(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.9372e-01 1.I19 CA = 65.059(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.9811e-01 1.I19 CB = 35.892(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.7528e-01 1.I19 H = 8.447(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.0600e-01 1.I19 N = 122.776(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.5848e-01 1.G20 CA = 48.012(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.6970e-02 1.G20 H = 8.518(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.7240e-01 1.G20 N = 111.248(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.8346e-01 1.T21 CA = 65.726(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.7584e-01 1.T21 H = 10.283(S), Expected = 8.24, Std = 0.6200, ChiSquare = 9.8365e-04 1.T22 C = 177.386(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.0587e-01 1.T22 CA = 67.598(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.7853e-02 1.T22 H = 7.919(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.0464e-01 1.T22 N = 120.666(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.6941e-01 1.L23 C = 178.509(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.4298e-01 1.L23 CA = 57.927(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7876e-01 1.L23 CB = 40.036(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.2644e-01 1.L23 H = 8.586(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.8390e-01 1.L23 N = 122.792(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1113e-01 1.M24 C = 181.507(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.0809e-02 1.M24 CA = 58.714(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.4292e-01 1.M24 CB = 32.545(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.4253e-01 1.M24 H = 8.375(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.4800e-01 1.M24 N = 121.252(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.4481e-01 1.K25 C = 178.589(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.2981e-01 1.K25 CA = 59.743(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.0425e-01 1.K25 CB = 30.225(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.4958e-01 1.K25 H = 7.622(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.4381e-01 1.K25 N = 125.283(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.6152e-01 1.F26 C = 176.264(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.7148e-01 1.F26 CA = 60.312(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.8513e-01 1.F26 CB = 38.573(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.9778e-01 1.F26 H = 7.351(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.6110e-01 1.F26 N = 119.009(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.3029e-01 1.S27 C = 173.450(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.9636e-01 1.S27 CA = 60.335(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.3528e-01 1.S27 CB = 63.637(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.1230e-01 1.S27 H = 7.955(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.8174e-01 1.S27 N = 113.445(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.2059e-01 1.E28 C = 177.869(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.0844e-01 1.E28 CA = 56.052(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.4405e-01 1.E28 CB = 25.872(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.6136e-02 1.E28 H = 7.649(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.4840e-01 1.E28 N = 121.199(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.7918e-01 1.G29 C = 174.908(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.8086e-01 1.G29 CA = 46.065(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.9363e-01 1.G29 H = 9.206(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.7776e-01 1.G29 N = 111.873(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.6919e-01 1.F30 C = 173.675(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.8055e-01 1.F30 CA = 59.761(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.1306e-01 1.F30 CB = 35.030(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.7634e-02 1.F30 H = 7.967(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.8518e-01 1.F30 N = 112.908(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.1183e-02 1.T31 C = 174.993(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.9688e-01 1.T31 CA = 61.983(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.2709e-01 1.T31 CB = 70.189(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.7825e-01 1.T31 H = 7.517(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.4356e-01 1.T31 N = 102.422(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.2111e-03 1.R32 C = 178.095(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.0651e-01 1.R32 CA = 54.036(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.3659e-01 1.R32 CB = 30.459(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9523e-01 1.R32 H = 7.460(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.0101e-01 1.R32 N = 119.829(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.9189e-01 1.L33 C = 177.301(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.7519e-01 1.L33 CA = 59.774(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.1148e-02 1.L33 CB = 41.177(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.4674e-01 1.L33 H = 9.045(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.0990e-01 1.L33 N = 130.834(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.1390e-02 1.W34 CA = 61.641(D), Expected = 57.66, Std = 2.5800, ChiSquare = 1.2282e-01 1.W34 CB = 26.276(D), Expected = 30.01, Std = 2.0100, ChiSquare = 6.3210e-02 1.W34 H = 9.249(D), Expected = 8.29, Std = 0.7900, ChiSquare = 2.2478e-01 1.W34 HE1 = 10.466(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.5865e-01 1.W34 N = 118.875(D), Expected = 121.68, Std = 4.1800, ChiSquare = 5.0219e-01 1.W34 NE1 = 130.118(D), Expected = 129.32, Std = 2.1100, ChiSquare = 7.0528e-01 1.P35 C = 178.479(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.5220e-01 1.P35 CA = 65.296(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.9587e-01 1.S36 C = 175.312(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.8744e-01 1.S36 CA = 63.752(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.5061e-02 1.S36 CB = 61.973(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.1703e-01 1.S36 H = 7.187(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.3948e-02 1.S36 N = 113.696(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.6289e-01 1.V37 C = 178.162(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8093e-01 1.V37 CA = 66.509(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.5995e-01 1.V37 CB = 30.956(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.2166e-01 1.V37 H = 8.368(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.0732e-01 1.V37 N = 121.816(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.8163e-01 1.G38 C = 174.725(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.4926e-01 1.G38 CA = 48.002(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.7804e-02 1.G38 H = 8.696(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.7338e-01 1.G38 N = 106.011(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.4442e-01 1.T39 C = 175.092(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.5380e-01 1.T39 CA = 68.743(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.1784e-02 1.T39 CB = 68.203(D), Expected = 69.73, Std = 1.6300, ChiSquare = 3.4886e-01 1.T39 H = 8.491(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.8560e-01 1.T39 N = 121.497(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.0077e-01 1.I40 C = 178.235(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.1417e-01 1.I40 CA = 65.571(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3941e-01 1.I40 CB = 37.221(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.8547e-01 1.I40 H = 7.598(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.1589e-01 1.I40 N = 119.222(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.0105e-01 1.I41 C = 177.860(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.9516e-01 1.I41 CA = 65.619(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3468e-01 1.I41 CB = 36.781(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.6001e-01 1.I41 H = 8.513(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.3186e-01 1.I41 N = 119.701(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.8109e-01 1.C42 C = 177.599(D), Expected = 174.95, Std = 2.0700, ChiSquare = 2.0065e-01 1.C42 CA = 65.267(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.6421e-02 1.C42 CB = 25.873(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.7090e-01 1.C42 H = 8.282(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.7194e-01 1.C42 N = 117.591(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.7833e-01 1.Y43 C = 178.779(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.9510e-02 1.Y43 CA = 58.144(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.9555e-01 1.Y43 CB = 34.878(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.9736e-02 1.Y43 H = 8.948(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.8964e-01 1.Y43 N = 119.424(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.9413e-01 1.C44 C = 176.510(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.5108e-01 1.C44 CA = 65.352(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.4199e-02 1.C44 CB = 26.312(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.0397e-01 1.C44 H = 8.734(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.0765e-01 1.C44 N = 118.877(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.8050e-01 1.A45 C = 178.498(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.2194e-01 1.A45 CA = 55.075(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.2843e-01 1.A45 CB = 16.775(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.2197e-01 1.A45 H = 8.404(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.3386e-01 1.A45 N = 120.610(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.5923e-01 1.S46 C = 177.466(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.7995e-02 1.S46 CA = 62.638(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.8391e-02 1.S46 H = 8.522(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.8168e-01 1.S46 N = 111.453(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.7028e-01 1.F47 C = 177.711(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.4963e-01 1.F47 CA = 62.530(D), Expected = 58.08, Std = 2.5700, ChiSquare = 8.3360e-02 1.F47 CB = 38.499(D), Expected = 39.99, Std = 2.0900, ChiSquare = 4.7560e-01 1.F47 H = 8.630(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.0766e-01 1.F47 N = 115.622(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.4808e-01 1.W48 C = 178.349(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.6745e-01 1.W48 CA = 62.389(D), Expected = 57.66, Std = 2.5800, ChiSquare = 6.6811e-02 1.W48 CB = 28.259(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.8368e-01 1.W48 H = 8.417(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.7228e-01 1.W48 HE1 = 10.833(D), Expected = 10.08, Std = 0.6600, ChiSquare = 2.5391e-01 1.W48 N = 120.894(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.5085e-01 1.W48 NE1 = 131.146(D), Expected = 129.32, Std = 2.1100, ChiSquare = 3.8682e-01 1.L49 C = 179.609(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.8593e-01 1.L49 CA = 57.954(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7318e-01 1.L49 CB = 40.856(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.3928e-01 1.L49 H = 8.696(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.7342e-01 1.L49 N = 119.713(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.8197e-01 1.L50 C = 179.404(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2277e-01 1.L50 CA = 57.470(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.8510e-01 1.L50 CB = 40.564(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.5303e-01 1.L50 H = 8.845(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.4407e-01 1.L50 N = 121.289(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.8360e-01 1.A51 C = 178.958(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.6744e-01 1.A51 CA = 54.655(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.4418e-01 1.A51 CB = 16.427(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.5810e-01 1.A51 H = 8.382(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6164e-01 1.A51 N = 122.679(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.7631e-01 1.Q52 C = 177.438(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.6295e-01 1.Q52 CA = 55.855(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.3829e-01 1.Q52 CB = 26.514(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.4147e-01 1.Q52 H = 7.167(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.4303e-02 1.Q52 N = 113.383(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.0685e-02 1.T53 C = 176.790(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.0110e-01 1.T53 CA = 64.333(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.1460e-01 1.T53 CB = 69.878(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.2765e-01 1.T53 H = 7.860(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.3994e-01 1.T53 N = 109.795(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.3633e-01 1.L54 C = 177.613(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.5303e-01 1.L54 CA = 56.754(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.9445e-01 1.L54 CB = 40.314(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.8837e-01 1.L54 H = 7.238(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.2697e-01 1.L54 N = 121.408(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.0773e-01 1.A55 C = 177.456(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.9393e-01 1.A55 CA = 52.936(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.1794e-01 1.A55 CB = 17.085(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.9284e-01 1.A55 H = 7.730(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.3343e-01 1.A55 N = 118.502(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.8168e-01 1.Y56 C = 175.214(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.2553e-01 1.Y56 CA = 58.318(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.4029e-01 1.Y56 CB = 41.807(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.4957e-01 1.Y56 H = 7.651(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.5944e-01 1.Y56 N = 113.754(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.0719e-01 1.I57 CA = 57.671(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.4162e-01 1.I57 CB = 39.890(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.3278e-01 1.I57 H = 7.838(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.1569e-01 1.I57 N = 119.667(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.7527e-01 1.P58 C = 177.865(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.6027e-01 1.P58 CA = 62.486(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.7871e-01 1.T59 C = 176.499(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.6568e-01 1.T59 CA = 65.975(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.4711e-01 1.T59 CB = 68.030(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.9697e-01 1.T59 H = 8.448(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.3726e-01 1.T59 N = 119.080(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.4099e-01 1.G60 C = 176.232(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.0898e-01 1.G60 CA = 46.982(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.2326e-01 1.G60 H = 8.946(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.4329e-01 1.G60 N = 108.599(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.8198e-01 1.I61 C = 177.270(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.5955e-01 1.I61 CA = 63.969(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.7874e-01 1.I61 CB = 36.642(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.2504e-01 1.I61 H = 6.881(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.9652e-02 1.I61 N = 120.423(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.0856e-01 1.A62 C = 179.258(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.7605e-01 1.A62 CA = 55.329(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.6892e-01 1.A62 CB = 17.203(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.2343e-01 1.A62 H = 7.926(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.4791e-01 1.A62 N = 121.125(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.5209e-01 1.Y63 C = 177.211(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.6280e-01 1.Y63 CA = 60.986(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.5518e-01 1.Y63 CB = 38.043(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.5438e-01 1.Y63 H = 8.685(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.1707e-01 1.Y63 N = 116.581(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.4832e-01 1.A64 C = 179.215(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.8863e-01 1.A64 CA = 55.111(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.1952e-01 1.A64 CB = 18.114(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.2440e-01 1.A64 H = 7.845(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.5407e-01 1.A64 N = 119.453(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.8599e-01 1.I65 C = 176.577(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.0495e-01 1.I65 CA = 65.138(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8803e-01 1.I65 CB = 37.314(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.1473e-01 1.I65 H = 8.111(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.0372e-01 1.I65 N = 115.779(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.8440e-01 1.W66 C = 179.939(D), Expected = 176.12, Std = 2.0100, ChiSquare = 5.7433e-02 1.W66 CA = 59.672(D), Expected = 57.66, Std = 2.5800, ChiSquare = 4.3548e-01 1.W66 CB = 27.581(D), Expected = 30.01, Std = 2.0100, ChiSquare = 2.2687e-01 1.W66 H = 8.293(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.9697e-01 1.W66 N = 121.315(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.3042e-01 1.V67 C = 177.337(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.6616e-01 1.V67 CA = 67.365(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.8279e-02 1.V67 CB = 31.013(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3745e-01 1.V67 H = 8.530(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.2019e-01 1.V67 N = 116.206(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.7713e-01 1.G68 C = 173.545(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.6275e-01 1.G68 CA = 47.742(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.4249e-02 1.G68 H = 7.948(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.5674e-01 1.G68 N = 104.506(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.8208e-01 1.V69 C = 178.077(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.9596e-01 1.V69 CA = 65.677(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.6514e-01 1.V69 CB = 31.090(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.5956e-01 1.V69 H = 8.570(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.7601e-01 1.V69 N = 117.406(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.1081e-01 1.G70 C = 175.852(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.9177e-01 1.G70 CA = 47.086(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.9514e-01 1.G70 H = 9.027(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.8358e-01 1.G70 N = 110.573(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.1550e-01 1.I71 C = 178.818(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.2214e-01 1.I71 CA = 65.832(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1517e-01 1.I71 CB = 36.882(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.8685e-01 1.I71 H = 8.547(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.9458e-01 1.I71 N = 119.383(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.2748e-01 1.V72 C = 177.527(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.1553e-01 1.V72 CA = 66.645(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.4628e-01 1.V72 CB = 30.998(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3325e-01 1.V72 H = 7.173(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5482e-02 1.V72 N = 120.153(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.2790e-01 1.L73 C = 179.382(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2702e-01 1.L73 CA = 58.013(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6124e-01 1.L73 CB = 41.496(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.6503e-01 1.L73 H = 8.810(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.7223e-01 1.L73 N = 118.262(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.5623e-01 1.I74 C = 179.734(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.3082e-02 1.I74 CA = 62.197(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.2663e-01 1.I74 CB = 35.377(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.0731e-01 1.I74 H = 9.397(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.0046e-01 1.I74 N = 119.494(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.4599e-01 1.S75 C = 177.045(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.5857e-01 1.S75 CA = 63.004(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.8493e-02 1.S75 H = 7.538(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.0853e-01 1.S75 N = 120.304(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.5296e-01 1.L76 C = 178.845(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.4883e-01 1.L76 CA = 58.188(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2796e-01 1.L76 CB = 41.410(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.3214e-01 1.L76 H = 8.384(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.1272e-01 1.L76 N = 124.387(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1702e-01 1.L77 C = 179.028(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.0334e-01 1.L77 CA = 58.129(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3882e-01 1.L77 CB = 40.889(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.4974e-01 1.L77 H = 8.746(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.2729e-01 1.L77 N = 118.935(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.5325e-01 1.S78 C = 177.381(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.0844e-01 1.S78 CA = 62.566(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.3173e-02 1.S78 CB = 62.980(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.7954e-01 1.S78 H = 8.160(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.3883e-01 1.S78 N = 115.032(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.2293e-01 1.W79 C = 177.965(D), Expected = 176.12, Std = 2.0100, ChiSquare = 3.5867e-01 1.W79 CA = 59.621(D), Expected = 57.66, Std = 2.5800, ChiSquare = 4.4721e-01 1.W79 CB = 27.976(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.1157e-01 1.W79 H = 7.969(D), Expected = 8.29, Std = 0.7900, ChiSquare = 6.8450e-01 1.W79 HE1 = 10.381(D), Expected = 10.08, Std = 0.6600, ChiSquare = 6.4835e-01 1.W79 N = 126.356(D), Expected = 121.68, Std = 4.1800, ChiSquare = 2.6329e-01 1.W79 NE1 = 130.543(D), Expected = 129.32, Std = 2.1100, ChiSquare = 5.6217e-01 1.G80 C = 173.690(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.2372e-01 1.G80 CA = 47.007(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.1625e-01 1.G80 H = 8.294(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.5583e-01 1.G80 N = 104.613(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.9131e-01 1.F81 C = 176.829(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.7892e-01 1.F81 CA = 59.600(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.5423e-01 1.F81 CB = 37.697(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.7258e-01 1.F81 H = 8.348(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.8670e-01 1.F81 N = 113.613(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.0191e-01 1.F82 C = 176.452(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.0404e-01 1.F82 CA = 55.279(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.7576e-01 1.F82 CB = 39.258(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.2616e-01 1.F82 H = 6.843(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.5122e-02 1.F82 N = 112.187(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.8065e-02 1.G83 C = 174.874(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.9331e-01 1.G83 CA = 46.263(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.9565e-01 1.G83 H = 7.502(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.0272e-01 1.G83 N = 109.613(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.8825e-01 1.Q84 C = 174.324(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.0846e-01 1.Q84 CA = 55.986(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.8493e-01 1.Q84 CB = 26.173(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.7380e-02 1.Q84 H = 7.363(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.4635e-01 1.Q84 N = 118.821(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.6651e-01 1.R85 C = 175.338(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.9744e-01 1.R85 CA = 55.009(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.4586e-01 1.R85 CB = 30.309(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.3081e-01 1.R85 H = 8.039(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.4177e-01 1.R85 N = 126.754(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.0568e-01 1.L86 C = 174.802(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6914e-01 1.L86 CA = 53.039(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2561e-01 1.L86 CB = 43.333(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.8634e-01 1.L86 H = 7.029(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.4647e-02 1.L86 N = 122.572(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5514e-01 1.D87 C = 175.284(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.2366e-01 1.D87 CA = 50.981(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.7686e-02 1.D87 CB = 41.299(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.9591e-01 1.D87 H = 7.457(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.4137e-01 1.D87 N = 119.064(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.8116e-01 1.L88 CA = 59.258(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.7640e-02 1.L88 CB = 38.200(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.8803e-02 1.L88 H = 8.744(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.2908e-01 1.L88 N = 118.472(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.8500e-01 1.P89 C = 177.819(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.7898e-01 1.P89 CA = 66.139(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.4599e-02 1.P89 CB = 30.565(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.7616e-01 1.A90 C = 178.852(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.0162e-01 1.A90 CA = 55.541(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.2527e-01 1.A90 CB = 17.370(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.7016e-01 1.A90 H = 7.504(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.4605e-01 1.A90 N = 117.262(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.1820e-02 1.I91 C = 178.408(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.8276e-01 1.I91 CA = 64.836(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.2869e-01 1.I91 CB = 37.186(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.7470e-01 1.I91 H = 8.135(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.3114e-01 1.I91 N = 117.868(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.0133e-01 1.I92 C = 178.398(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.8448e-01 1.I92 CA = 64.257(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2331e-01 1.I92 CB = 36.080(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.0681e-01 1.I92 H = 8.783(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.5948e-01 1.I92 N = 119.242(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.0430e-01 1.G93 C = 175.902(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.7976e-01 1.G93 CA = 47.638(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.7736e-02 1.G93 H = 8.726(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.4237e-01 1.G93 N = 107.697(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.1018e-01 1.M94 C = 178.272(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.1685e-01 1.M94 CA = 60.165(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.9005e-02 1.M94 CB = 33.372(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.6459e-01 1.M94 H = 8.761(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.0372e-01 1.M94 N = 120.827(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.3645e-01 1.M95 C = 178.143(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.4761e-01 1.M95 CA = 59.329(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.4888e-01 1.M95 CB = 31.971(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.4917e-01 1.M95 H = 8.550(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.2886e-01 1.M95 N = 119.946(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.6783e-01 1.L96 C = 178.741(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.7651e-01 1.L96 CA = 58.228(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2080e-01 1.L96 H = 8.231(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9877e-01 1.L96 N = 120.491(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.2557e-01 1.I97 C = 177.161(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.9473e-01 1.I97 CA = 65.196(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8088e-01 1.I97 CB = 37.521(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.8300e-01 1.I97 H = 7.961(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.3899e-01 1.I97 N = 118.304(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.6089e-01 1.C98 C = 176.254(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.2873e-01 1.C98 CA = 63.180(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.4279e-01 1.C98 CB = 26.086(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.8662e-01 1.C98 H = 8.403(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.8452e-01 1.C98 N = 117.809(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.1087e-01 1.A99 C = 178.920(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.7959e-01 1.A99 CA = 55.050(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.3472e-01 1.A99 CB = 17.235(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.3207e-01 1.A99 H = 8.761(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.4979e-01 1.A99 N = 119.427(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.8269e-01 1.G100 C = 175.159(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.9294e-01 1.G100 CA = 48.430(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.1533e-02 1.G100 H = 8.484(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.1272e-01 1.G100 N = 104.819(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.1003e-01 1.V101 C = 178.193(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.7567e-01 1.V101 CA = 66.887(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2419e-01 1.V101 CB = 30.784(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.7697e-01 1.V101 H = 8.324(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.5953e-01 1.V101 N = 120.963(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.6890e-01 1.L102 C = 178.429(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.6737e-01 1.L102 CA = 58.793(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.3631e-01 1.L102 CB = 40.678(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.8535e-01 1.L102 H = 8.354(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.4871e-01 1.L102 N = 120.999(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.2527e-01 1.I103 C = 177.805(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.0857e-01 1.I103 CA = 65.798(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1813e-01 1.I103 CB = 37.494(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7386e-01 1.I103 H = 8.296(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.8123e-01 1.I103 N = 118.757(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.2769e-01 1.I104 C = 177.105(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.1334e-01 1.I104 CA = 65.737(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.2358e-01 1.I104 CB = 37.792(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.7825e-01 1.I104 H = 7.939(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.1604e-01 1.I104 N = 118.503(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.8964e-01 1.N105 C = 176.216(D), Expected = 175.27, Std = 1.7900, ChiSquare = 5.9716e-01 1.N105 CA = 56.148(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.6537e-01 1.N105 CB = 39.088(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.1382e-01 1.N105 H = 7.923(D), Expected = 8.34, Std = 0.6300, ChiSquare = 5.0803e-01 1.N105 N = 114.790(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.0428e-01 1.L106 C = 177.431(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.2375e-01 1.L106 CA = 55.459(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.3975e-01 1.L106 CB = 41.856(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.0918e-01 1.L106 H = 8.251(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.7423e-01 1.L106 N = 114.409(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.6067e-02 1.L107 C = 176.697(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.8236e-01 1.L107 CA = 54.447(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.8184e-01 1.L107 CB = 42.902(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.5284e-01 1.L107 H = 7.660(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.8053e-01 1.L107 N = 114.945(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.6216e-02 1.S108 C = 175.535(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.9474e-01 1.S108 CA = 57.578(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.8116e-01 1.S108 CB = 63.585(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.8450e-01 1.S108 H = 7.128(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.0874e-02 1.S108 N = 112.282(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.5604e-01 1.R109 C = 176.690(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.9030e-01 1.R109 CA = 55.598(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.1190e-01 1.R109 CB = 29.534(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.2402e-01 1.R109 H = 9.412(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.4693e-02 1.R109 N = 127.250(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.9651e-02 1.S110 C = 174.049(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3991e-01 1.S110 CA = 58.334(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.5207e-01 1.S110 CB = 63.076(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.2471e-01 1.S110 H = 8.488(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.2443e-01 1.S110 N = 117.250(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.8288e-01 1.T111 CA = 58.935(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.0468e-01 1.T111 CB = 69.143(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.1876e-01 1.T111 H = 7.613(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.1188e-01 1.T111 N = 116.367(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.4197e-01 1.P112 C = 175.743(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.0484e-01 1.P112 CA = 63.100(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.7973e-01 1.H113 CA = 56.763(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.1622e-01 1.H113 CB = 30.366(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.5146e-01 1.H113 H = 7.782(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.0061e-01 1.H113 N = 123.876(D), Expected = 119.69, Std = 4.0000, ChiSquare = 2.9533e-01