Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.22 K 0.17 C 0.15 Q 0.12 R 0.1 H 0.1 W 0.06 E 0.03 C Shift Assignments>> C :: 174.9424836(D) CA :: 54.79426636(D) CB :: 32.70100931(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 :: 8.173989697(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 :: 121.0788916(D) Ave N Shift Values>> N :: 120.09(3.57) 1.N2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.66 D 0.12 C 0.09 F 0.03 Y 0.03 L 0.02 C Shift Assignments>> C :: 174.9315337(D) CA :: 51.69896095(D) CB :: 38.55304932(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 :: 8.300750525(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 :: 122.6590433(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.44 V 0.38 C 0.11 I 0.03 W 0.01 C Shift Assignments>> C :: 177.8452919(D) CA :: 64.52578418(D) CB :: 31.31331645(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.Y4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.38 C 0.31 Y 0.09 V 0.07 E 0.06 F 0.05 C Shift Assignments>> C :: 178.18187(D) CA :: 61.85682634(D) CB :: 36.44445751(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 :: 8.432110878(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 :: 116.6327914(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.4 C 0.27 V 0.27 Y 0.02 F 0.01 HN Overlap>> 1.T19 1.T19 C Shift Assignments>> C :: 177.8990013(D) CA :: 64.32510261(D) CB :: 35.93505921(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 :: 7.833633943(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 :: 120.631499(D) Ave N Shift Values>> N :: 121.46(4.28) 1.Y6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.34 C 0.29 Y 0.13 E 0.09 F 0.08 V 0.03 M 0.01 C Shift Assignments>> C :: 177.9984216(D) CA :: 61.08889505(D) CB :: 36.76251853(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 :: 6.788113806(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 :: 118.4983733(D) Ave N Shift Values>> N :: 120.52(4.2) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.24 D 0.12 C 0.11 L 0.11 I 0.05 K 0.03 N 0.02 C Shift Assignments>> C :: 177.8895324(D) CA :: 57.22676172(D) CB :: 40.24368973(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 :: 7.716556293(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 :: 118.7742639(D) Ave N Shift Values>> N :: 121.86(3.9) 1.G8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.85 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 174.9003107(D) CA :: 47.17394866(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.424234568(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.2974519(D) Ave N Shift Values>> N :: 109.67(3.87) 1.G9 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 :: 173.5373656(D) CA :: 47.3430921(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.365246116(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.5631867(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.67 A 0.25 I 0.04 C 0.01 C Shift Assignments>> C :: 180.3294576(D) CA :: 55.25608633(D) CB :: 17.22876633(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.408469127(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.722513(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.66 C 0.2 Y 0.04 V 0.04 F 0.03 C Shift Assignments>> C :: 177.0798317(D) CA :: 64.08132602(D) CB :: 37.28499208(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 :: 7.688621482(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 :: 120.6278015(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L12 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 C 0.1 K 0.1 I 0.04 N 0.01 HN Overlap>> 1.A52 1.A52 C Shift Assignments>> C :: 177.7797819(D) CA :: 57.37698558(D) CB :: 40.74948245(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 :: 7.796288572(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 :: 118.4805766(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.74 A 0.19 I 0.03 C 0.01 C Shift Assignments>> C :: 179.1452731(D) CA :: 55.24661895(D) CB :: 16.54901096(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.425401246(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.372168(D) Ave N Shift Values>> N :: 123.23(3.54) 1.E14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.26 C 0.23 W 0.14 E 0.06 K 0.06 H 0.04 R 0.04 V 0.04 Q 0.04 P 0.02 C Shift Assignments>> C :: 177.3052341(D) CA :: 61.08786195(D) CB :: 29.16379103(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 :: 7.655103963(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 :: 119.2482149(D) Ave N Shift Values>> N :: 120.67(3.48) 1.V15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.43 P 0.29 C 0.13 I 0.11 W 0.01 C Shift Assignments>> C :: 180.4273852(D) CA :: 65.61925572(D) CB :: 30.64287825(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 :: 8.701294017(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 :: 117.2365703(D) Ave N Shift Values>> N :: 121.14(4.54) 1.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.41 V 0.3 C 0.24 Y 0.01 HN Overlap>> 1.A48 1.A48 C Shift Assignments>> C :: 177.8299257(D) CA :: 65.03985652(D) CB :: 35.93594219(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 :: 8.449323342(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 :: 122.7500482(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.48 P 0.22 A 0.1 C 0.1 N 0.03 L 0.02 D 0.01 C Shift Assignments>> C :: 175.3854103(D) CA :: 48.03664479(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.518227641(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.1793766(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.3 T 0.2 S 0.19 I 0.14 P 0.11 C 0.02 C Shift Assignments>> C :: 175.5801686(D) CA :: 65.96895778 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) 1.T19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.I5 1.I5 C Shift Assignments>> C :: 177.4046885(D) CA :: 67.61550276(D) CB :: 69.00491243 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 :: 7.923108859(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 :: 120.6086869(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L20 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 :: 178.4767417(D) CA :: 57.9444677(D) CB :: 40.04869653(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 :: 8.569717363(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 :: 122.8295412(D) Ave N Shift Values>> N :: 121.86(3.9) 1.M21 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 V 0.09 R 0.09 W 0.09 Q 0.07 H 0.07 E 0.05 C Shift Assignments>> C :: 181.4643351(D) CA :: 58.73948955(D) CB :: 32.60193334(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 :: 8.3436001(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 :: 121.195199(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K22 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 0.07 V 0.05 K 0.03 M 0.02 C Shift Assignments>> C :: 178.5682647(D) CA :: 59.7958971(D) CB :: 30.14222403(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 :: 7.613791361(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 :: 125.2865315(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.32 Y 0.24 F 0.21 C 0.18 E 0.01 C Shift Assignments>> C :: 176.2688975(D) CA :: 60.27444723(D) CB :: 38.65555059(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 :: 7.336970414(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 :: 118.9927403(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.4626441(D) CA :: 60.32521225(D) CB :: 63.59182915(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.951221321(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 :: 113.4254599(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.26 K 0.21 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 :: 177.8398601(D) CA :: 56.01107951(D) CB :: 25.90439303(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 :: 7.652101344(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 :: 121.2845148(D) Ave N Shift Values>> N :: 120.67(3.48) 1.G26 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 :: 174.8624274(D) CA :: 46.05811291(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.200346744(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.8893861(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 E 0.14 V 0.11 K 0.07 I 0.07 M 0.06 Q 0.06 Y 0.04 F 0.02 W 0.01 C Shift Assignments>> C :: 173.6687227(D) CA :: 59.85338701(D) CB :: 35.08311426(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 :: 7.968545039(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 :: 112.8981005(D) Ave N Shift Values>> N :: 120.45(4.18) 1.T28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.0029265(D) CA :: 62.03533833(D) CB :: 70.37959336(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 :: 7.528508023(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 :: 102.4697232(D) Ave N Shift Values>> N :: 115.42(4.75) 1.R29 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 0.12 M 0.11 E 0.09 K 0.05 C Shift Assignments>> C :: 178.1146037(D) CA :: 54.08691046(D) CB :: 30.44873552(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 :: 7.477456752(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 :: 119.9364553(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.L30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.28 Y 0.22 I 0.14 C 0.13 K 0.12 L 0.05 D 0.01 R 0.01 C Shift Assignments>> C :: 177.3415694(D) CA :: 59.79992199(D) CB :: 41.17805934(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 :: 9.041552728(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 :: 130.925141(D) Ave N Shift Values>> N :: 121.86(3.9) 1.W31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.41 P 0.23 C 0.21 R 0.04 W 0.03 K 0.02 C Shift Assignments>> C :: 177.0782174(D) CA :: 61.71301709(D) CB :: 26.21285096(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 :: 9.255066075(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 :: 118.9136364(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.4 P 0.31 C 0.13 I 0.11 W 0.01 C Shift Assignments>> C :: 178.4399601(D) CA :: 65.3680115(D) CB :: 30.59430589(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.S33 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 :: 175.3846132(D) CA :: 63.74718454(D) CB :: 61.9432779(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.197704681(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 :: 113.7334053(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.56 P 0.19 C 0.12 I 0.1 C Shift Assignments>> C :: 178.1945438(D) CA :: 66.54007016(D) CB :: 30.74066687(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 :: 8.383952449(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 :: 121.9791772(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.52 P 0.18 C 0.1 A 0.09 N 0.03 L 0.02 C Shift Assignments>> C :: 174.7302285(D) CA :: 47.97733173(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.706330146(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.1621484(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.57 T 0.22 I 0.14 C 0.03 S 0.01 C Shift Assignments>> C :: 175.19502 CA :: 68.88114541(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 :: 8.511204192(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 :: 121.6552751(D) Ave N Shift Values>> N :: 115.42(4.75) 1.I37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.72 C 0.17 V 0.06 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.1649386(D) CA :: 65.68380034(D) CB :: 37.26156742(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 :: 7.618386226(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 :: 119.3576367(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.61 C 0.2 V 0.14 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.871449(D) CA :: 65.70729124(D) CB :: 36.68971071(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 :: 8.538518039(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 :: 119.7767447(D) Ave N Shift Values>> N :: 121.46(4.28) 1.C39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.44 I 0.42 C 0.11 V 0.01 C Shift Assignments>> C :: 177.565334(D) CA :: 65.26548415(D) CB :: 25.9681455(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.302116324(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 :: 117.6803052(D) Ave N Shift Values>> N :: 120.17(4.64) 1.Y40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.27 E 0.18 M 0.12 Q 0.11 K 0.11 V 0.04 Y 0.04 I 0.02 F 0.01 H 0.01 R 0.01 W 0.01 C Shift Assignments>> C :: 178.7444235(D) CA :: 58.2497545(D) CB :: 35.01726381(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 :: 8.972499911(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 :: 119.478405(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.46 I 0.42 C 0.09 HN Overlap>> 1.L74 1.L74 C Shift Assignments>> C :: 176.5210818(D) CA :: 65.41085104(D) CB :: 26.31111214(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.740802308(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 :: 118.9399392(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A42 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 :: 178.4607928(D) CA :: 55.13035648(D) CB :: 16.82946773(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.425646222(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.6601809(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 177.4632994(D) CA :: 62.67984533(D) CB :: 63.91646902 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.524044218(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 :: 111.4699115(D) Ave N Shift Values>> N :: 116.28(3.52) 1.F44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.59 C 0.16 Y 0.12 F 0.11 C Shift Assignments>> C :: 177.6834703(D) CA :: 62.5985499(D) CB :: 38.63982717(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 :: 8.628749891(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 :: 115.6749358(D) Ave N Shift Values>> N :: 120.45(4.18) 1.W45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.43 P 0.21 C 0.18 W 0.06 V 0.02 K 0.02 E 0.01 R 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 178.3567073(D) CA :: 62.35483266(D) CB :: 28.35428351(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 :: 8.418636486(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 :: 120.9908585(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.23 K 0.11 L 0.11 C 0.11 D 0.07 I 0.06 C Shift Assignments>> C :: 179.567564(D) CA :: 58.06699347(D) CB :: 40.84095042(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 :: 8.688971291(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 :: 119.7067703(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.25 Y 0.21 L 0.13 D 0.11 C 0.1 K 0.1 I 0.04 N 0.01 C Shift Assignments>> C :: 179.4620106(D) CA :: 57.41830386(D) CB :: 40.72969495(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 :: 8.827894656(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 :: 121.1090614(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.68 A 0.27 I 0.02 C 0.01 HN Overlap>> 1.I16 1.I16 C Shift Assignments>> C :: 178.871444(D) CA :: 54.63234964(D) CB :: 16.52097426(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.382218497(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.8066407(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q49 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 K 0.09 Q 0.09 H 0.05 W 0.04 E 0.02 I 0.02 C Shift Assignments>> C :: 177.3917873(D) CA :: 55.81293022(D) CB :: 26.46851383(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 :: 7.151552858(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 :: 113.3872333(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.7844305(D) CA :: 64.2020661(D) CB :: 69.79643436(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 :: 7.855140994(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 :: 109.5682401(D) Ave N Shift Values>> N :: 115.42(4.75) 1.L51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.24 Y 0.22 D 0.15 L 0.13 C 0.11 I 0.04 K 0.04 N 0.04 C Shift Assignments>> C :: 177.5482036(D) CA :: 56.8140531(D) CB :: 40.27268206(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 :: 7.210107436(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 :: 121.614575(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.62 M 0.35 C 0.01 HN Overlap>> 1.L12 1.L12 C Shift Assignments>> C :: 177.4713743(D) CA :: 52.90201352(D) CB :: 17.22208888(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.764815623(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.5146248(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y53 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 :: 175.2497311(D) CA :: 58.31789888(D) CB :: 41.83254993(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 :: 7.634009825(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 :: 113.7839559(D) Ave N Shift Values>> N :: 120.52(4.2) 1.I54 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 0.08 D 0.08 L 0.08 N 0.01 K 0.01 C Shift Assignments>> C :: 173.235971(D) CA :: 57.71210131(D) CB :: 39.90006953(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 :: 7.845809454(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 :: 119.7065593(D) Ave N Shift Values>> N :: 121.46(4.28) 1.P55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.38 P 0.33 C 0.17 W 0.03 K 0.01 R 0.01 I 0.01 C Shift Assignments>> C :: 177.8671783(D) CA :: 62.52946619(D) CB :: 32.16741534(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.T56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 176.5151064(D) CA :: 66.12202608(D) CB :: 68.03487728(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 :: 8.467506828(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 :: 119.3921739(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G57 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 :: 176.2856473(D) CA :: 46.9767105(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.015034802(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.6964636(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.56 C 0.24 V 0.11 Y 0.03 F 0.02 C Shift Assignments>> C :: 177.2629865(D) CA :: 64.05923049(D) CB :: 36.63853647(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 :: 6.901285112(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 :: 120.6196226(D) Ave N Shift Values>> N :: 121.46(4.28) 1.A59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.67 A 0.25 I 0.04 C 0.02 C Shift Assignments>> C :: 179.2630135(D) CA :: 55.3231441(D) CB :: 17.31705371(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.964273343(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.1505683(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.42 C 0.2 Y 0.18 F 0.14 E 0.02 C Shift Assignments>> C :: 177.153461(D) CA :: 61.101402(D) CB :: 38.04905891(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 :: 8.715129564(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 :: 116.6287074(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.52 A 0.4 I 0.03 C 0.02 C Shift Assignments>> C :: 179.1782753(D) CA :: 55.10355456(D) CB :: 18.14520325(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.860044148(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.5544088(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I62 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 :: 176.521865(D) CA :: 65.17034435(D) CB :: 37.32583974(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 :: 8.124724968(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 :: 115.9457018(D) Ave N Shift Values>> N :: 121.46(4.28) 1.W63 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 C Shift Assignments>> C :: 179.9484687(D) CA :: 59.68067583(D) CB :: 27.59989067(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 :: 8.277570199(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 :: 121.3373271(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.69 C 0.11 P 0.11 I 0.07 C Shift Assignments>> C :: 177.3454122(D) CA :: 67.34035823(D) CB :: 30.95897905(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 :: 8.531751154(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 :: 116.3452325(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G65 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 :: 173.5123978(D) CA :: 47.73817016(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.948932325(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.5588247(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.47 P 0.32 C 0.11 I 0.06 C Shift Assignments>> C :: 178.1205032(D) CA :: 65.70011197(D) CB :: 30.98653313(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 :: 8.570646239(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 :: 117.4330819(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G67 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 :: 175.7686858(D) CA :: 47.05314682(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.018547428(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.4191757(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.66 C 0.19 V 0.1 Y 0.01 F 0.01 C Shift Assignments>> C :: 178.8005912(D) CA :: 65.88296075(D) CB :: 36.917932(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 :: 8.568132567(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 :: 119.4816468(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.59 P 0.18 C 0.12 I 0.08 C Shift Assignments>> C :: 177.4837598(D) CA :: 66.68544129(D) CB :: 30.86306236(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 :: 7.189356071(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 :: 120.1209919(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.22 K 0.21 Y 0.17 L 0.13 C 0.09 D 0.07 I 0.04 R 0.03 C Shift Assignments>> C :: 179.3247376(D) CA :: 57.99780306(D) CB :: 41.43806684(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 :: 8.811737485(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 :: 118.3177945(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 V 0.28 I 0.21 E 0.03 Y 0.03 F 0.01 K 0.01 M 0.01 C Shift Assignments>> C :: 179.6820644(D) CA :: 62.29536428(D) CB :: 35.345856(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 :: 9.393672245(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 :: 119.5109516(D) Ave N Shift Values>> N :: 121.46(4.28) 1.S72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 177.0363412(D) CA :: 63.00093168(D) CB :: 61.9601564 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.546530359(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 :: 120.2035523(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.22 K 0.21 Y 0.18 L 0.12 C 0.09 D 0.06 I 0.04 R 0.03 C Shift Assignments>> C :: 178.8129497(D) CA :: 58.20654144(D) CB :: 41.44793583(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 :: 8.378664096(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 :: 124.4265432(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.23 C 0.11 L 0.1 K 0.1 I 0.07 D 0.06 HN Overlap>> 1.C41 1.C41 C Shift Assignments>> C :: 178.9937311(D) CA :: 58.15113985(D) CB :: 40.76184074(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 :: 8.73473904(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 :: 118.9015023(D) Ave N Shift Values>> N :: 121.86(3.9) 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 :: 177.3795649(D) CA :: 62.62200268(D) CB :: 63.43419466 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.15988539(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 :: 115.0399781(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.2 C 0.19 W 0.13 R 0.09 K 0.09 Q 0.08 E 0.07 H 0.06 L 0.02 P 0.01 C Shift Assignments>> C :: 177.9398562(D) CA :: 59.65863684(D) CB :: 28.08702035(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 :: 7.966618006(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 :: 126.3789729(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G77 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 :: 173.6889746(D) CA :: 47.02100954(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.272002435(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.5996453(D) Ave N Shift Values>> N :: 109.67(3.87) 1.F78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.24 Y 0.23 C 0.23 F 0.17 E 0.08 M 0.01 C Shift Assignments>> C :: 176.8075679(D) CA :: 59.54868438(D) CB :: 37.73493475(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 :: 8.350400961(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 :: 113.715927(D) Ave N Shift Values>> N :: 120.45(4.18) 1.F79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> D 0.2 N 0.2 F 0.17 Y 0.17 C 0.11 L 0.09 I 0.01 C Shift Assignments>> C :: 176.4304301(D) CA :: 55.23015515(D) CB :: 39.36656833(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 :: 6.848380073(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 :: 113.215067 Ave N Shift Values>> N :: 120.45(4.18) 1.G80 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 :: 174.871056(D) CA :: 46.27048531(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.494491643(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.6772609(D) Ave N Shift Values>> N :: 109.67(3.87) 1.Q81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 R 0.21 C 0.14 K 0.14 Q 0.08 H 0.04 W 0.04 I 0.02 E 0.02 C Shift Assignments>> C :: 174.323799(D) CA :: 55.94337935(D) CB :: 26.22493061(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 :: 7.366216551(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 :: 118.8483488(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R82 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 :: 175.3214872(D) CA :: 55.08333303(D) CB :: 30.3299458(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 :: 8.026429396(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 :: 126.836319(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.L83 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 :: 174.7869398(D) CA :: 53.07516734(D) CB :: 43.30645878(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 :: 6.995591938(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 :: 122.5899704(D) Ave N Shift Values>> N :: 121.86(3.9) 1.D84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.38 N 0.27 L 0.16 C 0.06 F 0.03 K 0.03 Y 0.02 C Shift Assignments>> C :: 175.2933986(D) CA :: 50.97138505(D) CB :: 41.17860645(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 :: 7.472830132(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 :: 119.108073(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.26 I 0.23 C 0.21 F 0.2 E 0.05 C Shift Assignments>> C :: 175.9077684(D) CA :: 59.30504467(D) CB :: 38.10820528(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 :: 8.720541354(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 :: 118.4463258(D) Ave N Shift Values>> N :: 121.86(3.9) 1.P86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.5 P 0.22 C 0.13 I 0.12 C Shift Assignments>> C :: 177.8439091(D) CA :: 66.24289217(D) CB :: 30.58519834(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.A87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.67 A 0.24 I 0.05 C 0.02 C Shift Assignments>> C :: 178.8697996(D) CA :: 55.5109084(D) CB :: 17.46809415(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.520974478(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.3425385(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.68 C 0.19 V 0.06 Y 0.03 F 0.02 C Shift Assignments>> C :: 178.4123086(D) CA :: 64.87378537(D) CB :: 37.12848152(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 :: 8.139159738(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 :: 117.946866(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.43 C 0.27 V 0.24 Y 0.02 F 0.01 HN Overlap>> 1.A96 1.A96 C Shift Assignments>> C :: 178.4053567(D) CA :: 64.26548855(D) CB :: 36.02727361(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 :: 8.804517545(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 :: 119.392227(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.72 C 0.09 P 0.06 A 0.04 L 0.03 N 0.01 C Shift Assignments>> C :: 175.9145341(D) CA :: 47.6586988(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.74364169(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.7783705(D) Ave N Shift Values>> N :: 109.67(3.87) 1.M91 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 :: 178.2581237(D) CA :: 60.18339719(D) CB :: 33.38347245(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 :: 8.755739454(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 :: 120.8394905(D) Ave N Shift Values>> N :: 120.09(3.57) 1.M92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.23 W 0.12 K 0.11 V 0.11 R 0.1 E 0.08 H 0.08 M 0.07 Q 0.03 C Shift Assignments>> C :: 178.1555395(D) CA :: 59.33162015(D) CB :: 31.86726323(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 :: 8.567177624(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 :: 120.0350369(D) Ave N Shift Values>> N :: 120.09(3.57) 1.L93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.3 F 0.3 C 0.15 I 0.12 L 0.04 D 0.04 N 0.01 C Shift Assignments>> C :: 178.7337912(D) CA :: 58.31011361(D) CB :: 39.61749051 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 :: 8.245525671(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 :: 120.5758426(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.74 C 0.17 V 0.03 Y 0.02 F 0.02 HN Overlap>> 1.I101 1.I101 C Shift Assignments>> C :: 177.1769867(D) CA :: 65.32266048(D) CB :: 37.54788967(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 :: 7.951370388(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 :: 118.5408797(D) Ave N Shift Values>> N :: 121.46(4.28) 1.C95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.45 I 0.37 C 0.13 W 0.01 C Shift Assignments>> C :: 176.2470649(D) CA :: 63.25953744(D) CB :: 26.1520884(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.385252076(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 :: 117.8537235(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.65 A 0.29 I 0.03 C 0.01 HN Overlap>> 1.I89 1.I89 C Shift Assignments>> C :: 178.8993616(D) CA :: 55.01733846(D) CB :: 17.22701709(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.773230263(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.4821969(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.5 G 0.16 A 0.15 C 0.06 N 0.05 D 0.01 C Shift Assignments>> C :: 175.1569551(D) CA :: 48.46375528(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.496194711(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.9027673(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V98 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.57 I 0.14 P 0.14 C 0.13 HN Overlap>> 1.L99 1.L99 C Shift Assignments>> C :: 178.1386031(D) CA :: 66.85959846(D) CB :: 30.5268908(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 :: 8.295885394(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 :: 120.8998577(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L99 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.3 Y 0.27 C 0.13 I 0.12 L 0.06 K 0.05 D 0.03 HN Overlap>> 1.V98 1.V98 C Shift Assignments>> C :: 178.3986807(D) CA :: 58.84821211(D) CB :: 40.5155381(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 :: 8.322124733(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 :: 120.8407569(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.76 C 0.16 V 0.03 Y 0.01 F 0.01 C Shift Assignments>> C :: 177.8210734(D) CA :: 65.85211537(D) CB :: 37.64596727(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 :: 8.282124833(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 :: 118.7326597(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I101 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.79 C 0.14 Y 0.02 F 0.01 V 0.01 HN Overlap>> 1.I94 1.I94 C Shift Assignments>> C :: 177.1081644(D) CA :: 65.79662434(D) CB :: 37.98340741(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 :: 7.927644806(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 :: 118.5618934(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N102 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.23 F 0.22 D 0.14 C 0.14 N 0.12 L 0.07 I 0.03 E 0.01 C Shift Assignments>> C :: 176.1802238(D) CA :: 56.07705105(D) CB :: 39.11874064(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 :: 7.914113159(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 :: 114.8711249(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L103 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 K 0.2 D 0.19 F 0.1 R 0.07 Y 0.07 C 0.05 N 0.02 C Shift Assignments>> C :: 177.3947594(D) CA :: 55.4950903(D) CB :: 41.87198494(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 :: 8.233738635(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 :: 114.4691462(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L104 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 D 0.19 R 0.19 K 0.11 F 0.05 C 0.04 Y 0.03 N 0.01 G 0.01 C Shift Assignments>> C :: 176.6739219(D) CA :: 54.45127366(D) CB :: 42.69958344(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 :: 7.645025877(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 :: 115.0767121(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S105 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.5308908(D) CA :: 57.62045323(D) CB :: 63.50743655(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.118228697(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 :: 112.3473209(D) Ave N Shift Values>> N :: 116.28(3.52) 1.R106 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.15 Q 0.15 R 0.13 W 0.12 E 0.12 K 0.11 C 0.11 M 0.05 C Shift Assignments>> C :: 176.6666322(D) CA :: 55.56628147(D) CB :: 29.65951691(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 :: 9.415805723(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 :: 127.4396413(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.S107 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.0668111(D) CA :: 58.52050874(D) CB :: 63.19292012(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.44111201(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 :: 117.0759255(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T108 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.7148802(D) CA :: 59.09761439(D) CB :: 69.26689633(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 :: 7.637207315(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 :: 116.7069062(D) Ave N Shift Values>> N :: 115.42(4.75) 1.P109 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.38 V 0.31 C 0.16 I 0.05 W 0.04 R 0.01 C Shift Assignments>> C :: 175.8223718(D) CA :: 63.09303692(D) CB :: 31.13054(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.H110 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.14 E 0.14 Q 0.13 W 0.13 R 0.13 C 0.12 K 0.1 M 0.05 I 0.01 C Shift Assignments>> C :: 178.6122142(D) CA :: 56.65182393(D) CB :: 29.90330252(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 :: 7.910094956(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 :: 123.8326835(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: 0 #Clerical: 110 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 110 #Suspicious: 0 C Shift Results: #Consistent: 7 #Duplicate: 309 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 104 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 1 #Duplicate: 103 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M1 C = 174.9424836(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.5377e-01 1.M1 CA = 54.79426636(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.5518e-01 1.M1 CB = 32.70100931(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.9735e-01 1.M1 H = 8.173989697(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.8601e-01 1.M1 N = 121.0788916(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.8178e-01 1.N2 C = 174.9315337(D), Expected = 175.27, Std = 1.7900, ChiSquare = 8.5002e-01 1.N2 CA = 51.69896095(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.2744e-01 1.N2 CB = 38.55304932(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.3541e-01 1.N2 H = 8.300750525(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.5032e-01 1.N2 N = 122.6590433(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.5480e-01 1.P3 C = 177.8452919(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.6823e-01 1.P3 CA = 64.52578418(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.3146e-01 1.P3 CB = 31.31331645(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.4924e-01 1.Y4 C = 178.18187(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.6214e-01 1.Y4 CA = 61.85682634(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.3760e-01 1.Y4 CB = 36.44445751(D), Expected = 39.32, Std = 2.1600, ChiSquare = 1.8310e-01 1.Y4 H = 8.432110878(D), Expected = 8.32, Std = 0.7300, ChiSquare = 8.7794e-01 1.Y4 N = 116.6327914(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.5469e-01 1.I5 C = 177.8990013(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.8589e-01 1.I5 CA = 64.32510261(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.1101e-01 1.I5 CB = 35.93505921(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.8216e-01 1.I5 H = 7.833633943(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.1155e-01 1.I5 N = 120.631499(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.4651e-01 1.Y6 C = 177.9984216(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.9164e-01 1.Y6 CA = 61.08889505(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.3846e-01 1.Y6 CB = 36.76251853(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.3641e-01 1.Y6 H = 6.788113806(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.5863e-02 1.Y6 N = 118.4983733(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.3027e-01 1.L7 C = 177.8895324(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.4961e-01 1.L7 CA = 57.22676172(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.5064e-01 1.L7 CB = 40.24368973(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.7172e-01 1.L7 H = 7.716556293(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.2958e-01 1.L7 N = 118.7742639(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2882e-01 1.G8 C = 174.9003107(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.8367e-01 1.G8 CA = 47.17394866(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.7346e-01 1.G8 H = 8.424234568(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.8473e-01 1.G8 N = 105.2974519(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.5854e-01 1.G9 C = 173.5373656(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.5956e-01 1.G9 CA = 47.3430921(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3691e-01 1.G9 H = 8.365246116(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.5676e-01 1.G9 N = 107.5631867(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.8617e-01 1.A10 C = 180.3294576(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.2410e-01 1.A10 CA = 55.25608633(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.8519e-01 1.A10 CB = 17.22876633(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.3038e-01 1.A10 H = 8.408469127(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.2825e-01 1.A10 N = 125.722513(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.8137e-01 1.I11 C = 177.0798317(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.2182e-01 1.I11 CA = 64.08132602(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.5646e-01 1.I11 CB = 37.28499208(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.0551e-01 1.I11 H = 7.688621482(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.8448e-01 1.I11 N = 120.6278015(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.4583e-01 1.L12 C = 177.7797819(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.8998e-01 1.L12 CA = 57.37698558(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0944e-01 1.L12 CB = 40.74948245(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.0650e-01 1.L12 H = 7.796288572(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.0461e-01 1.L12 N = 118.4805766(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.8621e-01 1.A13 C = 179.1452731(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.0941e-01 1.A13 CA = 55.24661895(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.8735e-01 1.A13 CB = 16.54901096(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.7869e-01 1.A13 H = 8.425401246(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.0716e-01 1.A13 N = 118.372168(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.6998e-01 1.E14 C = 177.3052341(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.2338e-01 1.E14 CA = 61.08786195(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.1419e-02 1.E14 CB = 29.16379103(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.2273e-01 1.E14 H = 7.655103963(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.5267e-01 1.E14 N = 119.2482149(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.8286e-01 1.V15 C = 180.4273852(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.1400e-02 1.V15 CA = 65.61925572(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.7389e-01 1.V15 CB = 30.64287825(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.4362e-01 1.V15 H = 8.701294017(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.3930e-01 1.V15 N = 117.2365703(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.8991e-01 1.I16 C = 177.8299257(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.0244e-01 1.I16 CA = 65.03985652(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.0062e-01 1.I16 CB = 35.93594219(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.8230e-01 1.I16 H = 8.449323342(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.0336e-01 1.I16 N = 122.7500482(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.6310e-01 1.G17 C = 175.3854103(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.2020e-01 1.G17 CA = 48.03664479(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.4967e-02 1.G17 H = 8.518227641(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.7214e-01 1.G17 N = 111.1793766(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.9652e-01 1.T18 C = 175.5801686(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.5452e-01 1.T19 C = 177.4046885(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.0360e-01 1.T19 CA = 67.61550276(D), Expected = 62.22, Std = 2.5900, ChiSquare = 3.7232e-02 1.T19 H = 7.923108859(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.0927e-01 1.T19 N = 120.6086869(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.7468e-01 1.L20 C = 178.4767417(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.5273e-01 1.L20 CA = 57.9444677(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.7514e-01 1.L20 CB = 40.04869653(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.2905e-01 1.L20 H = 8.569717363(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.0122e-01 1.L20 N = 122.8295412(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.0367e-01 1.M21 C = 181.4643351(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.1459e-02 1.M21 CA = 58.73948955(D), Expected = 56.11, Std = 2.2300, ChiSquare = 2.3834e-01 1.M21 CB = 32.60193334(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.6246e-01 1.M21 H = 8.3436001(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.8919e-01 1.M21 N = 121.195199(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.5688e-01 1.K22 C = 178.5682647(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.3498e-01 1.K22 CA = 59.7958971(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.9581e-01 1.K22 CB = 30.14222403(D), Expected = 32.79, Std = 1.7800, ChiSquare = 1.3688e-01 1.K22 H = 7.613791361(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.3688e-01 1.K22 N = 125.2865315(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.6112e-01 1.F23 C = 176.2688975(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.6968e-01 1.F23 CA = 60.27444723(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.9318e-01 1.F23 CB = 38.65555059(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.2315e-01 1.F23 H = 7.336970414(D), Expected = 8.36, Std = 0.7200, ChiSquare = 1.5535e-01 1.F23 N = 118.9927403(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.2737e-01 1.S24 C = 173.4626441(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.0102e-01 1.S24 CA = 60.32521225(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.3807e-01 1.S24 CB = 63.59182915(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.8814e-01 1.S24 H = 7.951221321(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.7736e-01 1.S24 N = 113.4254599(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.1740e-01 1.E25 C = 177.8398601(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.1893e-01 1.E25 CA = 56.01107951(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.3113e-01 1.E25 CB = 25.90439303(D), Expected = 30.01, Std = 1.7200, ChiSquare = 1.6987e-02 1.E25 H = 7.652101344(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.5056e-01 1.E25 N = 121.2845148(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.5983e-01 1.G26 C = 174.8624274(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.9758e-01 1.G26 CA = 46.05811291(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.9719e-01 1.G26 H = 9.200346744(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.8057e-01 1.G26 N = 111.8893861(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.6632e-01 1.F27 C = 173.6687227(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.7884e-01 1.F27 CA = 59.85338701(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.9017e-01 1.F27 CB = 35.08311426(D), Expected = 39.99, Std = 2.0900, ChiSquare = 1.8885e-02 1.F27 H = 7.968545039(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.8666e-01 1.F27 N = 112.8981005(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.0813e-02 1.T28 C = 175.0029265(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.9253e-01 1.T28 CA = 62.03533833(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4316e-01 1.T28 CB = 70.37959336(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.9024e-01 1.T28 H = 7.528508023(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.5115e-01 1.T28 N = 102.4697232(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.4034e-03 1.R29 C = 178.1146037(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.0107e-01 1.R29 CA = 54.08691046(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.4543e-01 1.R29 CB = 30.44873552(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.9079e-01 1.R29 H = 7.477456752(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.1127e-01 1.R29 N = 119.9364553(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.1447e-01 1.L30 C = 177.3415694(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.5907e-01 1.L30 CA = 59.79992199(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.9715e-02 1.L30 CB = 41.17805934(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.4711e-01 1.L30 H = 9.041552728(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.1183e-01 1.L30 N = 130.925141(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.0104e-02 1.W31 C = 177.0782174(D), Expected = 176.12, Std = 2.0100, ChiSquare = 6.3356e-01 1.W31 CA = 61.71301709(D), Expected = 57.66, Std = 2.5800, ChiSquare = 1.1620e-01 1.W31 CB = 26.21285096(D), Expected = 30.01, Std = 2.0100, ChiSquare = 5.8875e-02 1.W31 H = 9.255066075(D), Expected = 8.29, Std = 0.7900, ChiSquare = 2.2186e-01 1.W31 N = 118.9136364(D), Expected = 121.68, Std = 4.1800, ChiSquare = 5.0809e-01 1.P32 C = 178.4399601(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.6306e-01 1.P32 CA = 65.3680115(D), Expected = 63.33, Std = 1.5200, ChiSquare = 1.7999e-01 1.P32 CB = 30.59430589(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.8726e-01 1.S33 C = 175.3846132(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.5665e-01 1.S33 CA = 63.74718454(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.5158e-02 1.S33 CB = 61.9432779(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.0964e-01 1.S33 H = 7.197704681(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.6595e-02 1.S33 N = 113.7334053(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.6939e-01 1.V34 C = 178.1945438(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.7541e-01 1.V34 CA = 66.54007016(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.5674e-01 1.V34 CB = 30.74066687(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.6641e-01 1.V34 H = 8.383952449(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.8848e-01 1.V34 N = 121.9791772(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.5335e-01 1.G35 C = 174.7302285(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.4726e-01 1.G35 CA = 47.97733173(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.9915e-02 1.G35 H = 8.706330146(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.6261e-01 1.G35 N = 106.1621484(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.6471e-01 1.T36 CA = 68.88114541(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.0115e-02 1.T36 H = 8.511204192(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.6180e-01 1.T36 N = 121.6552751(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.8929e-01 1.I37 C = 177.1649386(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.9343e-01 1.I37 CA = 65.68380034(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.2849e-01 1.I37 CB = 37.26156742(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.9813e-01 1.I37 H = 7.618386226(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.3057e-01 1.I37 N = 119.3576367(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.2328e-01 1.I38 C = 177.871449(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.9242e-01 1.I38 CA = 65.70729124(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.2630e-01 1.I38 CB = 36.68971071(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.3678e-01 1.I38 H = 8.538518039(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.0382e-01 1.I38 N = 119.7767447(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.9411e-01 1.C39 C = 177.565334(D), Expected = 174.95, Std = 2.0700, ChiSquare = 2.0643e-01 1.C39 CA = 65.26548415(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.6462e-02 1.C39 CB = 25.9681455(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.7785e-01 1.C39 H = 8.302116324(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.9564e-01 1.C39 N = 117.6803052(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.9156e-01 1.Y40 C = 178.7444235(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.2838e-02 1.Y40 CA = 58.2497545(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.6195e-01 1.Y40 CB = 35.01726381(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.6370e-02 1.Y40 H = 8.972499911(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.7141e-01 1.Y40 N = 119.478405(D), Expected = 120.52, Std = 4.2000, ChiSquare = 8.0414e-01 1.C41 C = 176.5210818(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.4787e-01 1.C41 CA = 65.41085104(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.2729e-02 1.C41 CB = 26.31111214(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.0390e-01 1.C41 H = 8.740802308(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.0057e-01 1.C41 N = 118.9399392(D), Expected = 120.17, Std = 4.6400, ChiSquare = 7.9093e-01 1.A42 C = 178.4607928(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.3506e-01 1.A42 CA = 55.13035648(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.1479e-01 1.A42 CB = 16.82946773(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.3344e-01 1.A42 H = 8.425646222(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.0686e-01 1.A42 N = 120.6601809(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.6788e-01 1.S43 C = 177.4632994(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.8314e-02 1.S43 CA = 62.67984533(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.5752e-02 1.S43 H = 8.524044218(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.7914e-01 1.S43 N = 111.4699115(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.7178e-01 1.F44 C = 177.6834703(D), Expected = 175.42, Std = 1.9900, ChiSquare = 2.5536e-01 1.F44 CA = 62.5985499(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.8715e-02 1.F44 CB = 38.63982717(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.1827e-01 1.F44 H = 8.628749891(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.0895e-01 1.F44 N = 115.6749358(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.5330e-01 1.W45 C = 178.3567073(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.6580e-01 1.W45 CA = 62.35483266(D), Expected = 57.66, Std = 2.5800, ChiSquare = 6.8804e-02 1.W45 CB = 28.35428351(D), Expected = 30.01, Std = 2.0100, ChiSquare = 4.1009e-01 1.W45 H = 8.418636486(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.7065e-01 1.W45 N = 120.9908585(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.6905e-01 1.L46 C = 179.567564(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.9298e-01 1.L46 CA = 58.06699347(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5063e-01 1.L46 CB = 40.84095042(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.3456e-01 1.L46 H = 8.688971291(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.8012e-01 1.L46 N = 119.7067703(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.8087e-01 1.L47 C = 179.4620106(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.1185e-01 1.L47 CA = 57.41830386(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.9852e-01 1.L47 CB = 40.72969495(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.0058e-01 1.L47 H = 8.827894656(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.5766e-01 1.L47 N = 121.1090614(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.4731e-01 1.A48 C = 178.871444(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.9528e-01 1.A48 CA = 54.63234964(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.5102e-01 1.A48 CB = 16.52097426(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.7379e-01 1.A48 H = 8.382218497(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.6136e-01 1.A48 N = 122.8066407(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.0481e-01 1.Q49 C = 177.3917873(D), Expected = 176.31, Std = 1.9500, ChiSquare = 5.7906e-01 1.Q49 CA = 55.81293022(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.2351e-01 1.Q49 CB = 26.46851383(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.3483e-01 1.Q49 H = 7.151552858(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.0152e-02 1.Q49 N = 113.3872333(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.0868e-02 1.T50 C = 176.7844305(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.0222e-01 1.T50 CA = 64.2020661(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.4411e-01 1.T50 CB = 69.79643436(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.6749e-01 1.T50 H = 7.855140994(D), Expected = 8.24, Std = 0.6200, ChiSquare = 5.3477e-01 1.T50 N = 109.5682401(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.1797e-01 1.L51 C = 177.5482036(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.7800e-01 1.L51 CA = 56.8140531(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.7508e-01 1.L51 CB = 40.27268206(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.7851e-01 1.L51 H = 7.210107436(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.1663e-01 1.L51 N = 121.614575(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4982e-01 1.A52 C = 177.4713743(D), Expected = 177.74, Std = 2.1300, ChiSquare = 8.9964e-01 1.A52 CA = 52.90201352(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.0433e-01 1.A52 CB = 17.22208888(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.2857e-01 1.A52 H = 7.764815623(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.6826e-01 1.A52 N = 118.5146248(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.8285e-01 1.Y53 C = 175.2497311(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.3981e-01 1.Y53 CA = 58.31789888(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.4033e-01 1.Y53 CB = 41.83254993(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.4474e-01 1.Y53 H = 7.634009825(D), Expected = 8.32, Std = 0.7300, ChiSquare = 3.4737e-01 1.Y53 N = 113.7839559(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.0875e-01 1.I54 C = 173.235971(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.7336e-01 1.I54 CA = 57.71210131(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.4582e-01 1.I54 CB = 39.90006953(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.2951e-01 1.I54 H = 7.845809454(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.2314e-01 1.I54 N = 119.7065593(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.8204e-01 1.P55 C = 177.8671783(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.5939e-01 1.P55 CA = 62.52946619(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.9842e-01 1.P55 CB = 32.16741534(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.8793e-01 1.T56 C = 176.5151064(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.6177e-01 1.T56 CA = 66.12202608(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.3192e-01 1.T56 CB = 68.03487728(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.9836e-01 1.T56 H = 8.467506828(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.1366e-01 1.T56 N = 119.3921739(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.0302e-01 1.G57 C = 176.2856473(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.9882e-01 1.G57 CA = 46.9767105(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.2476e-01 1.G57 H = 9.015034802(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.9193e-01 1.G57 N = 108.6964636(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.0138e-01 1.I58 C = 177.2629865(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.6177e-01 1.I58 CA = 64.05923049(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.6077e-01 1.I58 CB = 36.63853647(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.2420e-01 1.I58 H = 6.901285112(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.2609e-02 1.I58 N = 120.6196226(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.4434e-01 1.A59 C = 179.2630135(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.7459e-01 1.A59 CA = 55.3231441(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.7020e-01 1.A59 CB = 17.31705371(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.5491e-01 1.A59 H = 7.964273343(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.9441e-01 1.A59 N = 121.1505683(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.5693e-01 1.Y60 C = 177.153461(D), Expected = 175.40, Std = 1.9900, ChiSquare = 3.7824e-01 1.Y60 CA = 61.101402(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.3648e-01 1.Y60 CB = 38.04905891(D), Expected = 39.32, Std = 2.1600, ChiSquare = 5.5626e-01 1.Y60 H = 8.715129564(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.8832e-01 1.Y60 N = 116.6287074(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.5419e-01 1.A61 C = 179.1782753(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.9952e-01 1.A61 CA = 55.10355456(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.2135e-01 1.A61 CB = 18.14520325(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.3652e-01 1.A61 H = 7.860044148(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.7099e-01 1.A61 N = 119.5544088(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.9913e-01 1.I62 C = 176.521865(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.2639e-01 1.I62 CA = 65.17034435(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8402e-01 1.I62 CB = 37.32583974(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.1852e-01 1.I62 H = 8.124724968(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.1938e-01 1.I62 N = 115.9457018(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.9761e-01 1.W63 C = 179.9484687(D), Expected = 176.12, Std = 2.0100, ChiSquare = 5.6818e-02 1.W63 CA = 59.68067583(D), Expected = 57.66, Std = 2.5800, ChiSquare = 4.3351e-01 1.W63 CB = 27.59989067(D), Expected = 30.01, Std = 2.0100, ChiSquare = 2.3050e-01 1.W63 H = 8.277570199(D), Expected = 8.29, Std = 0.7900, ChiSquare = 9.8745e-01 1.W63 N = 121.3373271(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.3466e-01 1.V64 C = 177.3454122(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.6382e-01 1.V64 CA = 67.34035823(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.9899e-02 1.V64 CB = 30.95897905(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.2247e-01 1.V64 H = 8.531751154(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.1823e-01 1.V64 N = 116.3452325(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.9092e-01 1.G65 C = 173.5123978(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.4914e-01 1.G65 CA = 47.73817016(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.4714e-02 1.G65 H = 7.948932325(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.5770e-01 1.G65 N = 104.5588247(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.8660e-01 1.V66 C = 178.1205032(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8816e-01 1.V66 CA = 65.70011197(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.6169e-01 1.V66 CB = 30.98653313(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3005e-01 1.V66 H = 8.570646239(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.7531e-01 1.V66 N = 117.4330819(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.1421e-01 1.G67 C = 175.7686858(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.1252e-01 1.G67 CA = 47.05314682(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.0373e-01 1.G67 H = 9.018547428(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.8946e-01 1.G67 N = 110.4191757(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.4650e-01 1.I68 C = 178.8005912(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.2435e-01 1.I68 CA = 65.88296075(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1085e-01 1.I68 CB = 36.917932(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.9668e-01 1.I68 H = 8.568132567(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.7177e-01 1.I68 N = 119.4816468(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.4391e-01 1.V69 C = 177.4837598(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.2663e-01 1.V69 CA = 66.68544129(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.4239e-01 1.V69 CB = 30.86306236(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.9696e-01 1.V69 H = 7.189356071(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.0043e-01 1.V69 N = 120.1209919(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.2241e-01 1.L70 C = 179.3247376(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.3833e-01 1.L70 CA = 57.99780306(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.6428e-01 1.L70 CB = 41.43806684(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.4279e-01 1.L70 H = 8.811737485(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.7080e-01 1.L70 N = 118.3177945(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.6374e-01 1.I71 C = 179.6820644(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.5948e-02 1.I71 CA = 62.29536428(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.9816e-01 1.I71 CB = 35.345856(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.0399e-01 1.I71 H = 9.393672245(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.0147e-01 1.I71 N = 119.5109516(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.4883e-01 1.S72 C = 177.0363412(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.6007e-01 1.S72 CA = 63.00093168(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.8632e-02 1.S72 H = 7.546530359(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.1381e-01 1.S72 N = 120.2035523(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.6500e-01 1.L73 C = 178.8129497(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.5722e-01 1.L73 CA = 58.20654144(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.2462e-01 1.L73 CB = 41.44793583(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.4656e-01 1.L73 H = 8.378664096(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.1909e-01 1.L73 N = 124.4265432(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.1048e-01 1.L74 C = 178.9937311(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.1155e-01 1.L74 CA = 58.15113985(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3470e-01 1.L74 CB = 40.76184074(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.1023e-01 1.L74 H = 8.73473904(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.3744e-01 1.L74 N = 118.9015023(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.4810e-01 1.S75 C = 177.3795649(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.0863e-01 1.S75 CA = 62.62200268(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.9427e-02 1.S75 H = 8.15988539(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.3868e-01 1.S75 N = 115.0399781(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.2463e-01 1.W76 C = 177.9398562(D), Expected = 176.12, Std = 2.0100, ChiSquare = 3.6525e-01 1.W76 CA = 59.65863684(D), Expected = 57.66, Std = 2.5800, ChiSquare = 4.3854e-01 1.W76 CB = 28.08702035(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.3872e-01 1.W76 H = 7.966618006(D), Expected = 8.29, Std = 0.7900, ChiSquare = 6.8229e-01 1.W76 N = 126.3789729(D), Expected = 121.68, Std = 4.1800, ChiSquare = 2.6095e-01 1.G77 C = 173.6889746(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.2329e-01 1.G77 CA = 47.02100954(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.1239e-01 1.G77 H = 8.272002435(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.2890e-01 1.G77 N = 104.5996453(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.9014e-01 1.F78 C = 176.8075679(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.8563e-01 1.F78 CA = 59.54868438(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.6768e-01 1.F78 CB = 37.73493475(D), Expected = 39.99, Std = 2.0900, ChiSquare = 2.8060e-01 1.F78 H = 8.350400961(D), Expected = 8.36, Std = 0.7200, ChiSquare = 9.8936e-01 1.F78 N = 113.715927(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.0717e-01 1.F79 C = 176.4304301(D), Expected = 175.42, Std = 1.9900, ChiSquare = 6.1163e-01 1.F79 CA = 55.23015515(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.6748e-01 1.F79 CB = 39.36656833(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.6548e-01 1.F79 H = 6.848380073(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.5775e-02 1.G80 C = 174.871056(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.9440e-01 1.G80 CA = 46.27048531(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.9213e-01 1.G80 H = 7.494491643(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.9865e-01 1.G80 N = 109.6772609(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.9850e-01 1.Q81 C = 174.323799(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.0841e-01 1.Q81 CA = 55.94337935(D), Expected = 56.57, Std = 2.1400, ChiSquare = 7.6966e-01 1.Q81 CB = 26.22493061(D), Expected = 29.19, Std = 1.8200, ChiSquare = 1.0328e-01 1.Q81 H = 7.366216551(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.4787e-01 1.Q81 N = 118.8483488(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.7232e-01 1.R82 C = 175.3214872(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.9181e-01 1.R82 CA = 55.08333303(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.6529e-01 1.R82 CB = 30.3299458(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.3975e-01 1.R82 H = 8.026429396(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.2625e-01 1.R82 N = 126.836319(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.0094e-01 1.L83 C = 174.7869398(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.6586e-01 1.L83 CA = 53.07516734(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3218e-01 1.L83 CB = 43.30645878(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.9609e-01 1.L83 H = 6.995591938(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7553e-02 1.L83 N = 122.5899704(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.5153e-01 1.D84 C = 175.2933986(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.2716e-01 1.D84 CA = 50.97138505(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.6977e-02 1.D84 CB = 41.17860645(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.5376e-01 1.D84 H = 7.472830132(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.4891e-01 1.D84 N = 119.108073(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.8955e-01 1.L85 C = 175.9077684(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8467e-01 1.L85 CA = 59.30504467(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.3618e-02 1.L85 CB = 38.10820528(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.5418e-02 1.L85 H = 8.720541354(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.5044e-01 1.L85 N = 118.4463258(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.8141e-01 1.P86 C = 177.8439091(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.6879e-01 1.P86 CA = 66.24289217(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.5317e-02 1.P86 CB = 30.58519834(D), Expected = 31.85, Std = 1.1800, ChiSquare = 2.8378e-01 1.A87 C = 178.8697996(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.9582e-01 1.A87 CA = 55.5109084(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.3114e-01 1.A87 CB = 17.46809415(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.9947e-01 1.A87 H = 7.520974478(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.5776e-01 1.A87 N = 117.3425385(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.6287e-02 1.I88 C = 178.4123086(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.8203e-01 1.I88 CA = 64.87378537(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.2329e-01 1.I88 CB = 37.12848152(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.5728e-01 1.I88 H = 8.139159738(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.3592e-01 1.I88 N = 117.946866(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.1175e-01 1.I89 C = 178.4053567(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.8322e-01 1.I89 CA = 64.26548855(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2176e-01 1.I89 CB = 36.02727361(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.9758e-01 1.I89 H = 8.804517545(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.4050e-01 1.I89 N = 119.392227(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.2901e-01 1.G90 C = 175.9145341(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.7681e-01 1.G90 CA = 47.6586988(D), Expected = 45.35, Std = 1.3400, ChiSquare = 8.4905e-02 1.G90 H = 8.74364169(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.2453e-01 1.G90 N = 107.7783705(D), Expected = 109.67, Std = 3.8700, ChiSquare = 6.2499e-01 1.M91 C = 178.2581237(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.2007e-01 1.M91 CA = 60.18339719(D), Expected = 56.11, Std = 2.2300, ChiSquare = 6.7755e-02 1.M91 CB = 33.38347245(D), Expected = 32.99, Std = 2.2400, ChiSquare = 8.6056e-01 1.M91 H = 8.755739454(D), Expected = 8.26, Std = 0.6000, ChiSquare = 4.0867e-01 1.M91 N = 120.8394905(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.3371e-01 1.M92 C = 178.1555395(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.4454e-01 1.M92 CA = 59.33162015(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.4855e-01 1.M92 CB = 31.86726323(D), Expected = 32.99, Std = 2.2400, ChiSquare = 6.1621e-01 1.M92 H = 8.567177624(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.0868e-01 1.M92 N = 120.0350369(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.8772e-01 1.L93 C = 178.7337912(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.7848e-01 1.L93 CA = 58.31011361(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0660e-01 1.L93 H = 8.245525671(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.8094e-01 1.L93 N = 120.5758426(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4195e-01 1.I94 C = 177.1769867(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.8948e-01 1.I94 CA = 65.32266048(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.6595e-01 1.I94 CB = 37.54788967(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.9217e-01 1.I94 H = 7.951370388(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.2890e-01 1.I94 N = 118.5408797(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.9522e-01 1.C95 C = 176.2470649(D), Expected = 174.95, Std = 2.0700, ChiSquare = 5.3092e-01 1.C95 CA = 63.25953744(D), Expected = 58.30, Std = 3.3300, ChiSquare = 1.3639e-01 1.C95 CB = 26.1520884(D), Expected = 32.49, Std = 6.0100, ChiSquare = 2.9163e-01 1.C95 H = 8.385252076(D), Expected = 8.39, Std = 0.6700, ChiSquare = 9.9435e-01 1.C95 N = 117.8537235(D), Expected = 120.17, Std = 4.6400, ChiSquare = 6.1764e-01 1.A96 C = 178.8993616(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.8623e-01 1.A96 CA = 55.01733846(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.4305e-01 1.A96 CB = 17.22701709(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.2990e-01 1.A96 H = 8.773230263(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.3938e-01 1.A96 N = 119.4821969(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.8974e-01 1.G97 C = 175.1569551(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.9363e-01 1.G97 CA = 48.46375528(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.0142e-02 1.G97 H = 8.496194711(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.9819e-01 1.G97 N = 104.9027673(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.1801e-01 1.V98 C = 178.1386031(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.8498e-01 1.V98 CA = 66.85959846(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2655e-01 1.V98 CB = 30.5268908(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.1840e-01 1.V98 H = 8.295885394(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.9299e-01 1.V98 N = 120.8998577(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.5782e-01 1.L99 C = 178.3986807(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.7680e-01 1.L99 CA = 58.84821211(D), Expected = 55.62, Std = 2.1300, ChiSquare = 1.2962e-01 1.L99 CB = 40.5155381(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.3983e-01 1.L99 H = 8.322124733(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8729e-01 1.L99 N = 120.8407569(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.9383e-01 1.I100 C = 177.8210734(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.0461e-01 1.I100 CA = 65.85211537(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1345e-01 1.I100 CB = 37.64596727(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.2616e-01 1.I100 H = 8.282124833(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.9751e-01 1.I100 N = 118.7326597(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.2398e-01 1.I101 C = 177.1081644(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.1228e-01 1.I101 CA = 65.79662434(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1825e-01 1.I101 CB = 37.98340741(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.4890e-01 1.I101 H = 7.927644806(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.0434e-01 1.I101 N = 118.5618934(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.9833e-01 1.N102 C = 176.1802238(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.1110e-01 1.N102 CA = 56.07705105(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7718e-01 1.N102 CB = 39.11874064(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.9973e-01 1.N102 H = 7.914113159(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.9903e-01 1.N102 N = 114.8711249(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.1386e-01 1.L103 C = 177.3947594(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.3802e-01 1.L103 CA = 55.4950903(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.5324e-01 1.L103 CB = 41.87198494(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.1577e-01 1.L103 H = 8.233738635(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9541e-01 1.L103 N = 114.4691462(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.8081e-02 1.L104 C = 176.6739219(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.7317e-01 1.L104 CA = 54.45127366(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.8321e-01 1.L104 CB = 42.69958344(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.3583e-01 1.L104 H = 7.645025877(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.6814e-01 1.L104 N = 115.0767121(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.1981e-02 1.S105 C = 175.5308908(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.9640e-01 1.S105 CA = 57.62045323(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.9529e-01 1.S105 CB = 63.50743655(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.4330e-01 1.S105 H = 7.118228697(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.8941e-02 1.S105 N = 112.3473209(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.6389e-01 1.R106 C = 176.6666322(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.9940e-01 1.R106 CA = 55.56628147(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.0230e-01 1.R106 CB = 29.65951691(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.6965e-01 1.R106 H = 9.415805723(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.3911e-02 1.R106 N = 127.4396413(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.1192e-02 1.S107 C = 174.0668111(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.4774e-01 1.S107 CA = 58.52050874(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.2322e-01 1.S107 CB = 63.19292012(D), Expected = 63.80, Std = 1.4800, ChiSquare = 6.8167e-01 1.S107 H = 8.44111201(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.8480e-01 1.S107 N = 117.0759255(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.2111e-01 1.T108 C = 172.7148802(D), Expected = 174.54, Std = 1.7600, ChiSquare = 2.9974e-01 1.T108 CA = 59.09761439(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.2799e-01 1.T108 CB = 69.26689633(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.7632e-01 1.T108 H = 7.637207315(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.3093e-01 1.T108 N = 116.7069062(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.8645e-01 1.P109 C = 175.8223718(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.3900e-01 1.P109 CA = 63.09303692(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.7611e-01 1.P109 CB = 31.13054(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.4205e-01 1.H110 C = 178.6122142(D), Expected = 175.25, Std = 1.9700, ChiSquare = 8.7876e-02 1.H110 CA = 56.65182393(D), Expected = 56.52, Std = 2.3100, ChiSquare = 9.5449e-01 1.H110 CB = 29.90330252(D), Expected = 30.24, Std = 2.0700, ChiSquare = 8.7079e-01 1.H110 H = 7.910094956(D), Expected = 8.24, Std = 0.6800, ChiSquare = 6.2757e-01 1.H110 N = 123.8326835(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.0036e-01