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>> D 0.17 L 0.11 N 0.09 M 0.09 A 0.07 H 0.07 Q 0.06 R 0.06 K 0.05 C 0.04 W 0.04 E 0.03 F 0.03 Y 0.02 C Shift Assignments>> C :: 175.0469882(D) CA :: 54.68456231(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 :: 8.117766504(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 :: 120.6928108(D) Ave N Shift Values>> N :: 120.09(3.57) 1.N2 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate C Shift Assignments>> C :: 174.6046052 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 :: 8.235506673(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 :: 122.2260546(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>> S 0.27 V 0.2 P 0.19 T 0.16 I 0.12 C 0.02 C Shift Assignments>> C :: 177.6929349(D) CA :: 64.37363417(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 0.21 T 0.16 V 0.15 C 0.1 S 0.06 F 0.06 Y 0.06 W 0.04 P 0.03 E 0.01 R 0.01 K 0.01 H 0.01 HN Overlap>> 1.C95 1.C95 C Shift Assignments>> C :: 178.2561065(D) CA :: 61.02835416(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 :: 8.12446293(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 :: 116.32289(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>> S 0.27 P 0.19 V 0.19 T 0.15 I 0.11 C 0.02 C Shift Assignments>> C :: 177.979759(D) CA :: 64.25808497(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 :: 7.791282421(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 :: 120.4462412(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 0.19 T 0.14 V 0.14 C 0.11 S 0.07 F 0.07 Y 0.07 W 0.05 P 0.02 E 0.02 R 0.02 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> C :: 177.8993206(D) CA :: 60.81494522(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 :: 6.948187597(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 :: 118.8341189(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>> E 0.1 K 0.09 W 0.09 R 0.09 H 0.08 Q 0.08 C 0.07 F 0.07 Y 0.07 M 0.06 S 0.05 L 0.04 D 0.02 I 0.01 HN Overlap>> 1.Q81 1.Q81 C Shift Assignments>> C :: 178.5821124(D) CA :: 57.22542675(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 :: 7.668231189(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 :: 119.5913459(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 0.06 L 0.04 A 0.01 C Shift Assignments>> C :: 175.3366745(D) CA :: 47.12339688(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.568011358(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.729403(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 0.78 C 0.08 L 0.04 A 0.03 P 0.03 C Shift Assignments>> C :: 173.9445498(D) CA :: 47.48833766(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.594410643(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.8655739(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>> L 0.13 M 0.1 D 0.1 H 0.08 Q 0.08 R 0.07 K 0.06 C 0.05 W 0.05 E 0.05 N 0.04 F 0.04 Y 0.03 A 0.03 S 0.01 C Shift Assignments>> C :: 180.9197835(D) CA :: 55.42619875(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.680703886(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.8473835(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.28 P 0.2 V 0.19 T 0.15 I 0.11 C 0.02 HN Overlap>> 1.V34 1.W63 1.V34 1.W63 C Shift Assignments>> C :: 177.2669844 CA :: 64.04751628 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 :: 8.442965557 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 :: 122.1464407 Ave N Shift Values>> N :: 121.46(4.28) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.11 Y 0.11 C 0.1 W 0.1 S 0.08 E 0.08 K 0.07 R 0.06 H 0.05 Q 0.05 M 0.04 L 0.02 I 0.02 V 0.01 T 0.01 D 0.01 HN Overlap>> 1.A42 1.A42 C Shift Assignments>> C :: 178.3932667 CA :: 58.07158012 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 :: 8.358992438 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 :: 120.158249 Ave N Shift Values>> N :: 121.86(3.9) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.12 M 0.1 D 0.1 H 0.08 Q 0.08 R 0.07 K 0.06 C 0.05 W 0.05 E 0.05 N 0.04 F 0.04 Y 0.03 A 0.03 S 0.01 HN Overlap>> 1.L74 1.L74 C Shift Assignments>> C :: 179.0174901 CA :: 55.40502431 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.693195994 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.1074996 Ave N Shift Values>> N :: 123.23(3.54) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.13 S 0.12 Y 0.1 F 0.1 I 0.09 W 0.08 T 0.06 V 0.06 E 0.04 K 0.04 R 0.03 H 0.03 Q 0.02 M 0.02 L 0.01 C Shift Assignments>> C :: 178.3420529 CA :: 59.72402794 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 :: 7.875826134 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 :: 119.5324405 Ave N Shift Values>> N :: 120.67(3.48) 1.V15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.26 S 0.23 T 0.18 P 0.14 I 0.13 C 0.02 C Shift Assignments>> C :: 179.2150344(D) CA :: 65.49406027(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 :: 8.581005011 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 :: 121.573616 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>> S 0.27 V 0.2 P 0.18 T 0.16 I 0.12 C 0.02 C Shift Assignments>> C :: 178.2243893(D) CA :: 64.53617624(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 :: 8.901562814(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 :: 122.7761375(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 0.78 C 0.09 L 0.04 A 0.03 P 0.03 C Shift Assignments>> C :: 174.3839985(D) CA :: 47.49281737(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.850024525(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.3476857(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.31 T 0.2 S 0.18 I 0.14 P 0.1 C 0.02 C Shift Assignments>> C :: 178.3681606 CA :: 66.06621533 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 :: 8.532583025 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.3685842 Ave N Shift Values>> N :: 115.42(4.75) 1.T19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.41 T 0.23 I 0.15 S 0.1 P 0.05 C 0.03 C Shift Assignments>> C :: 177.1774807 CA :: 67.09159007(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 :: 7.644429859 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.0531309 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>> W 0.1 F 0.1 Y 0.09 C 0.09 E 0.09 K 0.08 R 0.07 S 0.07 H 0.06 Q 0.06 M 0.05 L 0.03 I 0.01 D 0.01 V 0.01 C Shift Assignments>> C :: 178.5964643 CA :: 57.75086408(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 :: 8.672467106(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 :: 122.1377025(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>> S 0.13 C 0.12 Y 0.1 F 0.1 W 0.09 I 0.06 E 0.05 K 0.04 R 0.04 V 0.04 T 0.04 H 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 181.6940169(D) CA :: 59.25107163(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 :: 8.272997627(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 :: 121.699481(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 0.13 S 0.12 Y 0.1 F 0.1 W 0.08 I 0.08 V 0.05 T 0.05 E 0.05 K 0.04 R 0.04 H 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 178.3725835(D) CA :: 59.54541937(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 :: 7.620418879(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 :: 125.1207902(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>> C 0.13 I 0.12 S 0.11 Y 0.09 F 0.09 T 0.08 V 0.08 W 0.07 E 0.04 K 0.03 R 0.03 H 0.02 Q 0.02 M 0.01 HN Overlap>> 1.D84 1.D84 C Shift Assignments>> C :: 176.1331884(D) CA :: 60.04471512(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 :: 7.489841993(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.2792788(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>> I 0.16 T 0.12 C 0.12 V 0.11 S 0.09 F 0.08 Y 0.08 W 0.06 E 0.03 K 0.02 R 0.02 H 0.01 P 0.01 Q 0.01 M 0.01 C Shift Assignments>> C :: 173.5217613(D) CA :: 60.5269774(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.017137399(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 :: 113.7991445(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>> M 0.11 L 0.1 H 0.09 Q 0.09 R 0.08 K 0.07 D 0.06 E 0.06 W 0.06 C 0.05 F 0.04 Y 0.04 N 0.02 S 0.02 A 0.01 C Shift Assignments>> C :: 177.8917791(D) CA :: 55.9415134(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 :: 7.726691405(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 :: 121.3928672(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 0.07 C 0.03 C Shift Assignments>> C :: 174.9405241(D) CA :: 45.94696878(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.390507834(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.2847461(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 0.13 S 0.12 Y 0.1 F 0.1 I 0.09 W 0.08 T 0.06 V 0.06 E 0.04 K 0.04 R 0.03 H 0.03 Q 0.02 M 0.02 L 0.01 C Shift Assignments>> C :: 174.1672519(D) CA :: 59.73179855(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 :: 7.919425209(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 :: 113.4311859(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 0.23 I 0.21 V 0.21 P 0.09 C 0.06 S 0.05 F 0.03 Y 0.03 W 0.02 C Shift Assignments>> C :: 175.0720845(D) CA :: 62.01931084(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 :: 7.57598158(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 :: 102.7651599(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>> N 0.17 D 0.15 A 0.14 L 0.09 M 0.07 H 0.05 R 0.04 Q 0.04 C 0.04 K 0.03 W 0.03 F 0.02 E 0.02 Y 0.02 C Shift Assignments>> C :: 178.1705467(D) CA :: 53.99173496(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 :: 7.437644131(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.0790151(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>> C 0.13 S 0.11 I 0.11 Y 0.09 F 0.09 W 0.07 T 0.07 V 0.07 E 0.04 K 0.03 R 0.03 H 0.02 Q 0.02 M 0.01 C Shift Assignments>> C :: 177.3895361(D) CA :: 59.9159897(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 :: 9.099432257(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 :: 131.4113984(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 0.25 T 0.2 V 0.19 C 0.08 P 0.06 F 0.04 Y 0.04 S 0.04 W 0.03 C Shift Assignments>> C :: 177.2439117(D) CA :: 61.63248385(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 :: 9.330241134(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 :: 119.3958367(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 0.25 S 0.23 T 0.18 P 0.14 I 0.13 C 0.02 C Shift Assignments>> C :: 179.5754432(D) CA :: 65.36805804 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>> P 0.29 V 0.25 T 0.21 I 0.16 C 0.03 C Shift Assignments>> C :: 174.9373819(D) CA :: 63.90970073(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.470017357(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.1336337(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 0.36 T 0.22 I 0.15 S 0.14 P 0.07 C 0.03 HN Overlap>> 1.I11 1.I11 1.W63 1.W63 C Shift Assignments>> C :: 178.3935291(D) CA :: 66.55615049(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 :: 8.398081366(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.1646614(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 0.67 C 0.1 P 0.09 A 0.06 L 0.03 N 0.01 C Shift Assignments>> C :: 174.5143188(D) CA :: 47.76451613(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.788665567(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.0697707(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 0.53 T 0.23 I 0.15 C 0.03 S 0.02 P 0.01 C Shift Assignments>> C :: 175.0728104(D) CA :: 68.40296131(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 :: 8.278839837(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 :: 121.1536177(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>> S 0.24 V 0.24 T 0.17 P 0.15 I 0.12 C 0.02 HN Overlap>> 1.Q81 1.Q81 C Shift Assignments>> C :: 178.2106684(D) CA :: 65.19934196(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 :: 7.541713718(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 :: 119.4390897(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>> V 0.27 S 0.22 T 0.19 P 0.13 I 0.13 C 0.02 C Shift Assignments>> C :: 177.8444795(D) CA :: 65.56593131(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 :: 8.293858004(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 :: 118.8941963(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>> V 0.26 S 0.23 T 0.18 P 0.14 I 0.13 C 0.02 C Shift Assignments>> C :: 177.4163234(D) CA :: 65.38950337(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.202455328(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 :: 116.7302687(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 0.12 I 0.12 S 0.11 Y 0.09 F 0.09 T 0.09 V 0.08 W 0.07 E 0.04 K 0.03 R 0.03 H 0.02 Q 0.02 M 0.01 HN Overlap>> 1.I100 1.I100 C Shift Assignments>> C :: 178.2936746 CA :: 60.11109263(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 :: 8.521218142(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 :: 119.3007416(D) Ave N Shift Values>> N :: 120.52(4.2) 1.C41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.26 V 0.22 P 0.17 T 0.16 I 0.12 C 0.02 C Shift Assignments>> C :: 176.4722256 CA :: 64.80302021 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.548439722 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 :: 118.0374332 Ave N Shift Values>> N :: 120.17(4.64) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.14 L 0.12 M 0.09 H 0.07 N 0.07 Q 0.07 R 0.06 A 0.05 K 0.05 C 0.05 W 0.04 E 0.04 F 0.03 Y 0.03 S 0.01 HN Overlap>> 1.L12 1.L12 C Shift Assignments>> C :: 178.4675243(D) CA :: 54.93572036 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.334173239 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.0994243 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>> T 0.25 V 0.23 I 0.21 P 0.11 C 0.06 F 0.02 Y 0.02 S 0.02 W 0.02 C Shift Assignments>> C :: 176.1754668(D) CA :: 62.17415437(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.708133991(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 :: 113.264362(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 0.18 T 0.14 V 0.13 C 0.11 S 0.08 F 0.07 Y 0.07 W 0.05 E 0.02 P 0.02 R 0.02 K 0.02 H 0.01 Q 0.01 C Shift Assignments>> C :: 177.2011238(D) CA :: 60.76003644(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 :: 8.108217571(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 :: 117.3673899(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>> T 0.23 V 0.21 I 0.21 P 0.09 C 0.06 S 0.05 F 0.03 Y 0.02 W 0.02 C Shift Assignments>> C :: 178.4402879(D) CA :: 62.04294764(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 :: 8.391442859(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 :: 119.9222915(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 0.1 W 0.1 Y 0.1 C 0.1 E 0.08 S 0.07 K 0.07 R 0.07 H 0.06 Q 0.06 M 0.04 L 0.03 I 0.01 D 0.01 V 0.01 T 0.01 C Shift Assignments>> C :: 179.3672633 CA :: 57.87194129(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 :: 8.924842608(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 :: 118.7518657(D) Ave N Shift Values>> N :: 121.86(3.9) 1.L47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.1 E 0.09 R 0.09 W 0.08 Q 0.08 H 0.08 C 0.07 F 0.07 Y 0.07 M 0.07 L 0.05 S 0.04 D 0.02 C Shift Assignments>> C :: 179.3847931(D) CA :: 57.06707105 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 :: 8.647366137 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 :: 121.7837538 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>> D 0.17 L 0.11 N 0.09 M 0.08 A 0.07 H 0.07 Q 0.06 R 0.06 K 0.05 C 0.04 W 0.04 E 0.03 F 0.03 Y 0.02 C Shift Assignments>> C :: 179.7770312(D) CA :: 54.66420158(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.120641801(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.6280094(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>> H 0.1 Q 0.1 M 0.1 R 0.09 K 0.08 L 0.08 E 0.07 W 0.06 C 0.06 F 0.05 Y 0.05 D 0.04 S 0.02 N 0.01 A 0.01 C Shift Assignments>> C :: 178.0046431(D) CA :: 56.34699707(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 :: 7.280611719(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 :: 114.3124625(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: Consistent N Shifts: Consistent PRTL>> V 0.27 S 0.22 T 0.19 I 0.13 P 0.13 C 0.02 C Shift Assignments>> C :: 176.8285925(D) CA :: 65.64300162 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 :: 7.657039281 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 :: 112.140141 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>> M 0.11 L 0.1 H 0.09 Q 0.09 R 0.08 K 0.08 E 0.06 W 0.06 D 0.06 C 0.05 F 0.05 Y 0.04 S 0.02 N 0.02 A 0.01 C Shift Assignments>> C :: 177.2832952(D) CA :: 56.02485755(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 :: 7.288675141(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 :: 120.1385172(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 0.3 N 0.24 D 0.12 L 0.06 M 0.04 H 0.03 C 0.03 R 0.03 Q 0.02 K 0.02 W 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> C :: 177.5478908(D) CA :: 52.85370719(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.216758338(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.064471(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>> C 0.11 Y 0.11 F 0.11 W 0.09 S 0.09 E 0.07 K 0.06 R 0.06 H 0.05 Q 0.05 M 0.04 L 0.02 I 0.02 V 0.01 T 0.01 C Shift Assignments>> C :: 174.9866738(D) CA :: 58.21870051(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 :: 7.717831786(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 :: 113.8648565(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>> E 0.1 W 0.09 K 0.09 F 0.08 C 0.08 R 0.08 Y 0.08 H 0.07 Q 0.07 M 0.06 S 0.05 L 0.04 D 0.01 I 0.01 C Shift Assignments>> C :: 172.8718142(D) CA :: 57.41355266(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 :: 7.831627955(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 :: 119.6941516(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 0.23 T 0.21 I 0.17 P 0.16 S 0.11 C 0.04 F 0.01 Y 0.01 W 0.01 C Shift Assignments>> C :: 177.7166819(D) CA :: 62.67870141(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>> V 0.3 S 0.2 T 0.2 I 0.14 P 0.11 C 0.02 C Shift Assignments>> C :: 175.7510157(D) CA :: 65.88310224(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 :: 8.24429876(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.5219668(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 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 175.9634948(D) CA :: 47.20137392(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.78649167(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.4310842(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>> S 0.28 P 0.2 V 0.19 T 0.15 I 0.11 C 0.02 C Shift Assignments>> C :: 176.9061996(D) CA :: 64.18976882(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 :: 6.839903968(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 :: 119.4499375(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>> L 0.12 D 0.11 M 0.1 H 0.08 Q 0.07 R 0.07 K 0.06 C 0.05 N 0.05 W 0.05 E 0.04 A 0.04 F 0.04 Y 0.03 S 0.01 C Shift Assignments>> C :: 179.1461816(D) CA :: 55.26307806(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.896146385(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.0362004(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 0.13 C 0.12 S 0.1 T 0.09 V 0.09 Y 0.09 F 0.09 W 0.07 E 0.03 K 0.03 R 0.03 H 0.02 Q 0.02 M 0.01 C Shift Assignments>> C :: 176.6574119 CA :: 60.17133441(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 :: 8.633288313(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 :: 115.0657332(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.12 D 0.12 M 0.1 H 0.08 Q 0.07 R 0.07 K 0.06 N 0.05 C 0.05 W 0.05 A 0.04 E 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> C :: 179.7513226 CA :: 55.17327314 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.117394927 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.6765284 Ave N Shift Values>> N :: 123.23(3.54) 1.I62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.3 T 0.2 S 0.19 I 0.14 P 0.11 C 0.02 C Shift Assignments>> C :: 176.7667575 CA :: 65.92203811 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 :: 8.021776483(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 :: 115.7232346(D) Ave N Shift Values>> N :: 121.46(4.28) 1.W63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.13 C 0.12 S 0.1 T 0.09 Y 0.09 F 0.09 V 0.09 W 0.07 E 0.03 K 0.03 R 0.03 H 0.02 Q 0.02 M 0.01 HN Overlap>> 1.I11 1.V34 1.I11 1.V34 C Shift Assignments>> C :: 178.3278458 CA :: 60.1462311 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 :: 8.425923954 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.2022767 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.V64 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.85 C 0.06 L 0.04 A 0.01 C Shift Assignments>> C :: 175.0714375 CA :: 47.13417925 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.V66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.32 T 0.21 S 0.17 I 0.14 P 0.09 C 0.02 C Shift Assignments>> C :: 177.979673 CA :: 66.20419791 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 :: 9.10021301 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 :: 120.4432513 Ave N Shift Values>> N :: 121.14(4.54) 1.G67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 C 0.09 P 0.06 A 0.04 L 0.03 N 0.01 C Shift Assignments>> C :: 175.0154369 CA :: 47.654013 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.267157339 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.2124965 Ave N Shift Values>> N :: 109.67(3.87) 1.I68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.33 T 0.21 S 0.17 I 0.14 P 0.09 C 0.03 HN Overlap>> 1.M91 1.M91 C Shift Assignments>> C :: 179.0467722(D) CA :: 66.27475567(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 :: 8.761120423 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 :: 120.7837351 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 0.38 T 0.23 I 0.15 S 0.12 P 0.06 C 0.03 C Shift Assignments>> CA :: 66.84836931(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 :: 7.402821462(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 :: 119.7424575(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L70 Overall: Clerical Typing: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 179.4670044(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) 1.I71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.27 S 0.22 T 0.19 I 0.13 P 0.13 C 0.02 C Shift Assignments>> C :: 179.8402557(D) CA :: 65.60428272(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 :: 9.206081364(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 :: 119.9346486(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>> P 0.25 V 0.24 T 0.21 I 0.17 C 0.04 F 0.01 Y 0.01 W 0.01 S 0.01 C Shift Assignments>> C :: 176.7621474(D) CA :: 63.08165177(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.811465412(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.5938592(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>> Y 0.11 F 0.11 C 0.11 W 0.09 S 0.09 E 0.08 K 0.06 R 0.06 H 0.05 Q 0.05 M 0.04 L 0.02 I 0.02 V 0.01 T 0.01 D 0.01 C Shift Assignments>> C :: 178.5194485(D) CA :: 58.16259063(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 :: 8.493502082(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 :: 124.3046165(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 0.11 Y 0.11 C 0.1 W 0.1 S 0.08 E 0.08 K 0.07 R 0.06 H 0.05 Q 0.05 M 0.04 L 0.02 I 0.02 V 0.01 T 0.01 D 0.01 HN Overlap>> 1.A13 1.A13 C Shift Assignments>> C :: 179.0855615(D) CA :: 58.06217046(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 :: 8.723257555(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 :: 119.152314(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>> V 0.25 T 0.23 P 0.2 I 0.18 C 0.04 F 0.01 Y 0.01 S 0.01 W 0.01 C Shift Assignments>> C :: 177.1188007(D) CA :: 62.81137409(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.247336623(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 :: 115.433822(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>> S 0.13 C 0.12 Y 0.1 F 0.1 W 0.08 I 0.06 E 0.05 K 0.04 R 0.04 V 0.04 T 0.04 H 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 177.8518045(D) CA :: 59.25962112(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 :: 7.869587432(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 :: 125.6531338(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 0.05 C Shift Assignments>> C :: 173.732972(D) CA :: 46.98898048(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.203447305(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.3118277(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>> S 0.13 C 0.12 Y 0.11 F 0.11 W 0.09 E 0.06 K 0.05 R 0.05 H 0.04 I 0.04 Q 0.04 M 0.03 V 0.02 T 0.02 L 0.01 C Shift Assignments>> C :: 176.7945492(D) CA :: 58.82836998(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 :: 8.492704001(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 :: 114.4648839(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: Duplicate PRTL>> L 0.12 D 0.12 M 0.1 H 0.08 Q 0.07 R 0.07 K 0.06 N 0.05 C 0.05 W 0.05 E 0.04 A 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> C :: 176.5553872(D) CA :: 55.18723583(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 :: 6.863520755(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 :: 112.3836553(D) 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 0.04 C Shift Assignments>> C :: 175.0427124(D) CA :: 46.31323108(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.514861941(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.2952436(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 0.13 M 0.1 D 0.1 H 0.08 Q 0.08 R 0.07 K 0.06 C 0.05 W 0.05 E 0.05 N 0.04 F 0.04 Y 0.03 A 0.03 S 0.01 HN Overlap>> 1.I37 1.I37 1.L7 1.L7 C Shift Assignments>> C :: 174.1761125(D) CA :: 55.41338265(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 :: 7.602272943(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 :: 119.5067713(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>> L 0.12 D 0.11 M 0.1 H 0.08 Q 0.08 R 0.07 K 0.06 C 0.05 W 0.05 N 0.05 E 0.04 F 0.04 A 0.04 Y 0.03 S 0.01 C Shift Assignments>> C :: 175.308345(D) CA :: 55.29782819(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 :: 7.85012413(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 :: 126.3109008(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>> A 0.29 N 0.24 D 0.12 L 0.06 M 0.04 H 0.03 C 0.03 R 0.03 Q 0.02 K 0.02 W 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> C :: 174.8254829(D) CA :: 52.89158532(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 :: 6.741868011(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.0609396(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>> P 0.46 A 0.22 N 0.14 D 0.05 L 0.02 C 0.02 M 0.01 H 0.01 HN Overlap>> 1.F23 1.F23 C Shift Assignments>> C :: 175.3460787(D) CA :: 50.92765775(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 :: 7.486927609(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 :: 119.1786568(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>> S 0.13 C 0.13 Y 0.1 F 0.1 W 0.08 I 0.06 E 0.05 K 0.04 R 0.04 V 0.04 T 0.04 H 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 175.9176979(D) CA :: 59.27318858(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 :: 8.751418317(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 :: 118.5498467(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 0.32 T 0.2 S 0.18 I 0.14 P 0.1 C 0.02 C Shift Assignments>> C :: 177.8982883(D) CA :: 66.15346503(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>> L 0.12 D 0.1 M 0.1 H 0.08 Q 0.08 R 0.07 K 0.06 C 0.05 W 0.05 E 0.04 N 0.04 F 0.04 Y 0.03 A 0.03 S 0.01 C Shift Assignments>> C :: 179.0236881(D) CA :: 55.35845921(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.541463429(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.4777296(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>> S 0.25 V 0.24 T 0.17 P 0.16 I 0.12 C 0.02 C Shift Assignments>> C :: 178.2232436(D) CA :: 65.13231744(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 :: 8.217058148(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 :: 118.2766171(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>> S 0.27 V 0.19 P 0.19 T 0.15 I 0.11 C 0.02 C Shift Assignments>> C :: 178.3450689(D) CA :: 64.2853074(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 :: 8.786420556(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 :: 119.3399371(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 0.77 C 0.09 L 0.04 P 0.03 A 0.03 N 0.01 C Shift Assignments>> C :: 175.781668(D) CA :: 47.53025557(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.815861999(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.5703417(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 0.13 S 0.12 Y 0.1 F 0.1 I 0.09 W 0.08 T 0.06 V 0.06 E 0.04 K 0.04 R 0.03 H 0.03 Q 0.02 M 0.02 L 0.01 HN Overlap>> 1.I68 1.I68 C Shift Assignments>> C :: 178.4234929(D) CA :: 59.7522207(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 :: 8.66060014(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 :: 120.8270632(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>> S 0.13 C 0.12 Y 0.11 F 0.1 W 0.09 E 0.06 I 0.06 K 0.05 R 0.04 V 0.04 H 0.04 T 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 178.1471295(D) CA :: 59.19270124(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 :: 8.581435289(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 :: 120.2161298(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>> C 0.12 Y 0.11 F 0.11 S 0.1 W 0.09 E 0.07 K 0.06 R 0.06 H 0.05 Q 0.05 M 0.03 I 0.02 L 0.02 V 0.01 T 0.01 C Shift Assignments>> C :: 178.2821046 CA :: 58.34417539(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 :: 8.238493946(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 :: 120.4742999(D) Ave N Shift Values>> N :: 121.86(3.9) 1.I94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.26 S 0.23 T 0.18 P 0.14 I 0.13 C 0.02 C Shift Assignments>> C :: 177.7831232 CA :: 65.39191564 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) 1.C95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.27 V 0.2 P 0.19 T 0.16 I 0.11 C 0.02 HN Overlap>> 1.Y4 1.Y4 C Shift Assignments>> C :: 176.4022104(D) CA :: 64.32380285 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.160182879 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 :: 116.3524887 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>> D 0.14 L 0.12 M 0.09 H 0.08 N 0.07 Q 0.07 R 0.06 K 0.05 A 0.05 C 0.05 W 0.04 E 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> C :: 179.0486162(D) CA :: 54.94813403(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.802463474(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.8491395(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 0.46 G 0.2 A 0.14 C 0.07 N 0.05 D 0.01 L 0.01 C Shift Assignments>> C :: 175.1355105(D) CA :: 48.39683772(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.537674802(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.5939184(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 0.38 T 0.22 I 0.15 S 0.12 P 0.06 C 0.03 C Shift Assignments>> C :: 178.4579404(D) CA :: 66.78249471(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 :: 8.360846427(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 :: 120.9692589(D) Ave N Shift Values>> N :: 121.14(4.54) 1.L99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.11 C 0.11 F 0.11 W 0.09 S 0.09 E 0.08 K 0.06 R 0.06 H 0.05 Q 0.05 M 0.04 L 0.02 I 0.02 V 0.01 T 0.01 D 0.01 C Shift Assignments>> C :: 178.3463733 CA :: 58.18754885 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 :: 8.072471799 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 :: 119.8039212 Ave N Shift Values>> N :: 121.86(3.9) 1.I100 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.28 S 0.21 T 0.19 I 0.13 P 0.12 C 0.02 HN Overlap>> 1.Y40 1.Y40 C Shift Assignments>> C :: 177.8078822(D) CA :: 65.70019953 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 :: 8.42412521 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 :: 119.271943 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>> V 0.28 S 0.21 T 0.19 I 0.13 P 0.12 C 0.02 C Shift Assignments>> C :: 176.7519883(D) CA :: 65.75276133(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 :: 8.002914437(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 :: 118.1175063(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>> H 0.1 Q 0.1 M 0.09 R 0.09 K 0.08 L 0.07 E 0.07 W 0.06 C 0.06 F 0.05 Y 0.05 D 0.04 S 0.02 N 0.01 A 0.01 C Shift Assignments>> C :: 175.9059709(D) CA :: 56.43012898(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 :: 7.55737215(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 :: 114.475051(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 0.11 M 0.11 H 0.09 Q 0.09 R 0.08 K 0.07 D 0.07 W 0.05 E 0.05 C 0.05 F 0.04 Y 0.04 N 0.02 A 0.02 S 0.02 C Shift Assignments>> C :: 177.5690885(D) CA :: 55.81396656(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 :: 8.338960964(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 :: 115.0185426(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>> D 0.16 N 0.12 L 0.1 A 0.1 M 0.08 H 0.06 Q 0.05 R 0.05 K 0.04 C 0.04 W 0.03 E 0.03 F 0.02 Y 0.02 C Shift Assignments>> C :: 176.6647645(D) CA :: 54.3772317(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 :: 7.684363948(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 :: 114.7563406(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>> W 0.1 E 0.1 F 0.09 C 0.08 Y 0.08 K 0.08 R 0.08 H 0.07 Q 0.07 S 0.06 M 0.05 L 0.04 D 0.01 I 0.01 C Shift Assignments>> C :: 175.5890141(D) CA :: 57.52948517(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.135413863(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 :: 112.3914475(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>> L 0.13 M 0.1 D 0.09 H 0.09 Q 0.08 R 0.08 K 0.07 W 0.05 C 0.05 E 0.05 F 0.04 Y 0.04 N 0.03 A 0.03 S 0.01 C Shift Assignments>> C :: 176.7060445(D) CA :: 55.53658741(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 :: 9.443596859(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 :: 127.4301856(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>> C 0.12 Y 0.11 S 0.11 F 0.11 W 0.09 E 0.07 K 0.06 R 0.05 H 0.05 Q 0.04 M 0.03 I 0.03 L 0.02 V 0.02 T 0.01 C Shift Assignments>> C :: 174.0308029(D) CA :: 58.44370256(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.536000889(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 :: 117.424846(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>> S 0.13 C 0.12 Y 0.11 F 0.1 W 0.09 E 0.06 I 0.05 K 0.05 R 0.04 H 0.04 V 0.04 T 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 172.7861799(D) CA :: 59.18437602(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 :: 7.696094487(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 117.018364(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 0.21 V 0.21 T 0.18 S 0.15 I 0.14 C 0.03 F 0.01 Y 0.01 C Shift Assignments>> C :: 175.6466721(D) CA :: 63.08621148 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: Indeterminable SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate C Shift Assignments>> C :: 178.7418548(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 :: 7.857920351(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 :: 123.9192821(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 2.NRH1 Overall Status: Residue type NRH not supported. ########################################################################### Overall Results: #Consistent: 14 #Clerical: 96 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 106 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 110 #Suspicious: 0 C Shift Results: #Consistent: 42 #Duplicate: 172 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 19 #Duplicate: 82 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 19 #Duplicate: 82 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M1 C = 175.0469882(D), Expected = 176.18, Std = 2.0900, ChiSquare = 5.8774e-01 1.M1 CA = 54.68456231(D), Expected = 56.11, Std = 2.2300, ChiSquare = 5.2269e-01 1.M1 H = 8.117766504(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.1261e-01 1.M1 N = 120.6928108(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.6591e-01 1.N2 H = 8.235506673(D), Expected = 8.34, Std = 0.6300, ChiSquare = 8.6827e-01 1.N2 N = 122.2260546(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.1343e-01 1.P3 C = 177.6929349(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.3233e-01 1.P3 CA = 64.37363417(D), Expected = 63.33, Std = 1.5200, ChiSquare = 4.9233e-01 1.Y4 C = 178.2561065(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.5122e-01 1.Y4 CA = 61.02835416(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.4820e-01 1.Y4 H = 8.12446293(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.8881e-01 1.Y4 N = 116.32289(D), Expected = 120.52, Std = 4.2000, ChiSquare = 3.1764e-01 1.I5 C = 177.979759(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.6732e-01 1.I5 CA = 64.25808497(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.2311e-01 1.I5 H = 7.791282421(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.7232e-01 1.I5 N = 120.4462412(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.1277e-01 1.Y6 C = 177.8993206(D), Expected = 175.40, Std = 1.9900, ChiSquare = 2.0914e-01 1.Y6 CA = 60.81494522(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.8475e-01 1.Y6 H = 6.948187597(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.0218e-02 1.Y6 N = 118.8341189(D), Expected = 120.52, Std = 4.2000, ChiSquare = 6.8813e-01 1.L7 C = 178.5821124(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.2134e-01 1.L7 CA = 57.22542675(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.5102e-01 1.L7 H = 7.668231189(D), Expected = 8.23, Std = 0.6500, ChiSquare = 3.8745e-01 1.L7 N = 119.5913459(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.6076e-01 1.G8 C = 175.3366745(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.3531e-01 1.G8 CA = 47.12339688(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.8569e-01 1.G8 H = 8.568011358(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.1424e-01 1.G8 N = 105.729403(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.0856e-01 1.G9 C = 173.9445498(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.6837e-01 1.G9 CA = 47.48833766(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.1054e-01 1.G9 H = 8.594410643(D), Expected = 8.33, Std = 0.6500, ChiSquare = 6.8417e-01 1.G9 N = 108.8655739(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.3534e-01 1.A10 C = 180.9197835(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.3547e-01 1.A10 CA = 55.42619875(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.4824e-01 1.A10 H = 8.680703886(D), Expected = 8.20, Std = 0.6000, ChiSquare = 4.2303e-01 1.A10 N = 125.8473835(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.5968e-01 1.V15 C = 179.2150344(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.8475e-02 1.V15 CA = 65.49406027(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.9355e-01 1.I16 C = 178.2243893(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.1621e-01 1.I16 CA = 64.53617624(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.7490e-01 1.I16 H = 8.901562814(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.6068e-01 1.I16 N = 122.7761375(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.5846e-01 1.G17 C = 174.3839985(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.8454e-01 1.G17 CA = 47.49281737(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.0979e-01 1.G17 H = 8.850024525(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.2369e-01 1.G17 N = 109.3476857(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.3362e-01 1.T19 CA = 67.09159007(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.9983e-02 1.L20 CA = 57.75086408(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.1711e-01 1.L20 H = 8.672467106(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.9605e-01 1.L20 N = 122.1377025(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4323e-01 1.M21 C = 181.6940169(D), Expected = 176.18, Std = 2.0900, ChiSquare = 8.3326e-03 1.M21 CA = 59.25107163(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.5897e-01 1.M21 H = 8.272997627(D), Expected = 8.26, Std = 0.6000, ChiSquare = 9.8272e-01 1.M21 N = 121.699481(D), Expected = 120.09, Std = 3.5700, ChiSquare = 6.5211e-01 1.K22 C = 178.3725835(D), Expected = 176.64, Std = 2.0000, ChiSquare = 3.8633e-01 1.K22 CA = 59.54541937(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.3811e-01 1.K22 H = 7.620418879(D), Expected = 8.19, Std = 0.6000, ChiSquare = 3.4247e-01 1.K22 N = 125.1207902(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.8024e-01 1.F23 C = 176.1331884(D), Expected = 175.42, Std = 1.9900, ChiSquare = 7.2005e-01 1.F23 CA = 60.04471512(D), Expected = 58.08, Std = 2.5700, ChiSquare = 4.4458e-01 1.F23 H = 7.489841993(D), Expected = 8.36, Std = 0.7200, ChiSquare = 2.2683e-01 1.F23 N = 119.2792788(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.7942e-01 1.S24 C = 173.5217613(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.2314e-01 1.S24 CA = 60.5269774(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.8270e-01 1.S24 H = 8.017137399(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.5594e-01 1.S24 N = 113.7991445(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.8094e-01 1.E25 C = 177.8917791(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.0029e-01 1.E25 CA = 55.9415134(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.0953e-01 1.E25 H = 7.726691405(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.0652e-01 1.E25 N = 121.3928672(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.3545e-01 1.G26 C = 174.9405241(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.6907e-01 1.G26 CA = 45.94696878(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.5596e-01 1.G26 H = 9.390507834(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.0277e-01 1.G26 N = 112.2847461(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.9927e-01 1.F27 C = 174.1672519(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.2901e-01 1.F27 CA = 59.73179855(D), Expected = 58.08, Std = 2.5700, ChiSquare = 5.2040e-01 1.F27 H = 7.919425209(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.4060e-01 1.F27 N = 113.4311859(D), Expected = 120.45, Std = 4.1800, ChiSquare = 9.3124e-02 1.T28 C = 175.0720845(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.6241e-01 1.T28 CA = 62.01931084(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.3824e-01 1.T28 H = 7.57598158(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.8417e-01 1.T28 N = 102.7651599(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.7177e-03 1.R29 C = 178.1705467(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.8580e-01 1.R29 CA = 53.99173496(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.2909e-01 1.R29 H = 7.437644131(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.8840e-01 1.R29 N = 120.0790151(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.4467e-01 1.L30 C = 177.3895361(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.4008e-01 1.L30 CA = 59.9159897(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.3706e-02 1.L30 H = 9.099432257(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.8103e-01 1.L30 N = 131.4113984(D), Expected = 121.86, Std = 3.9000, ChiSquare = 1.4322e-02 1.W31 C = 177.2439117(D), Expected = 176.12, Std = 2.0100, ChiSquare = 5.7605e-01 1.W31 CA = 61.63248385(D), Expected = 57.66, Std = 2.5800, ChiSquare = 1.2363e-01 1.W31 H = 9.330241134(D), Expected = 8.29, Std = 0.7900, ChiSquare = 1.8792e-01 1.W31 N = 119.3958367(D), Expected = 121.68, Std = 4.1800, ChiSquare = 5.8476e-01 1.P32 C = 179.5754432(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.1324e-02 1.S33 C = 174.9373819(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.5360e-01 1.S33 CA = 63.90970073(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.2173e-02 1.S33 H = 7.470017357(D), Expected = 8.28, Std = 0.5900, ChiSquare = 1.6980e-01 1.S33 N = 116.1336337(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.6683e-01 1.V34 C = 178.3935291(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.4436e-01 1.V34 CA = 66.55615049(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.5510e-01 1.V34 H = 8.398081366(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.7185e-01 1.V34 N = 122.1646614(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.2144e-01 1.G35 C = 174.5143188(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.3181e-01 1.G35 CA = 47.76451613(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.1565e-02 1.G35 H = 8.788665567(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.8041e-01 1.G35 N = 105.0697707(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.3456e-01 1.T36 C = 175.0728104(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.6209e-01 1.T36 CA = 68.40296131(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.6975e-02 1.T36 H = 8.278839837(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.5005e-01 1.T36 N = 121.1536177(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.2740e-01 1.I37 C = 178.2106684(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.1888e-01 1.I37 CA = 65.19934196(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8047e-01 1.I37 H = 7.541713718(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.7761e-01 1.I37 N = 119.4390897(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.3680e-01 1.I38 C = 177.8444795(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.9890e-01 1.I38 CA = 65.56593131(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3992e-01 1.I38 H = 8.293858004(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.8374e-01 1.I38 N = 118.8941963(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.4885e-01 1.C39 C = 177.4163234(D), Expected = 174.95, Std = 2.0700, ChiSquare = 2.3347e-01 1.C39 CA = 65.38950337(D), Expected = 58.30, Std = 3.3300, ChiSquare = 3.3256e-02 1.C39 H = 8.202455328(D), Expected = 8.39, Std = 0.6700, ChiSquare = 7.7954e-01 1.C39 N = 116.7302687(D), Expected = 120.17, Std = 4.6400, ChiSquare = 4.5850e-01 1.Y40 CA = 60.11109263(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.2995e-01 1.Y40 H = 8.521218142(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.8282e-01 1.Y40 N = 119.3007416(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.7159e-01 1.A42 C = 178.4675243(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.3268e-01 1.S43 C = 176.1754668(D), Expected = 174.62, Std = 1.7200, ChiSquare = 3.6581e-01 1.S43 CA = 62.17415437(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.5182e-02 1.S43 H = 8.708133991(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.6805e-01 1.S43 N = 113.264362(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.9160e-01 1.F44 C = 177.2011238(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.7077e-01 1.F44 CA = 60.76003644(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.9703e-01 1.F44 H = 8.108217571(D), Expected = 8.36, Std = 0.7200, ChiSquare = 7.2657e-01 1.F44 N = 117.3673899(D), Expected = 120.45, Std = 4.1800, ChiSquare = 4.6084e-01 1.W45 C = 178.4402879(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.4835e-01 1.W45 CA = 62.04294764(D), Expected = 57.66, Std = 2.5800, ChiSquare = 8.9354e-02 1.W45 H = 8.391442859(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.9783e-01 1.W45 N = 119.9222915(D), Expected = 121.68, Std = 4.1800, ChiSquare = 6.7412e-01 1.L46 CA = 57.87194129(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.9040e-01 1.L46 H = 8.924842608(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.8507e-01 1.L46 N = 118.7518657(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.2548e-01 1.L47 C = 179.3847931(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.2647e-01 1.A48 C = 179.7770312(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.3889e-01 1.A48 CA = 54.66420158(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.4142e-01 1.A48 H = 8.120641801(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9478e-01 1.A48 N = 121.6280094(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.5088e-01 1.Q49 C = 178.0046431(D), Expected = 176.31, Std = 1.9500, ChiSquare = 3.8482e-01 1.Q49 CA = 56.34699707(D), Expected = 56.57, Std = 2.1400, ChiSquare = 9.1701e-01 1.Q49 H = 7.280611719(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.1134e-01 1.Q49 N = 114.3124625(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.2131e-01 1.T50 C = 176.8285925(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.9349e-01 1.L51 C = 177.2832952(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.8224e-01 1.L51 CA = 56.02485755(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.4925e-01 1.L51 H = 7.288675141(D), Expected = 8.23, Std = 0.6500, ChiSquare = 1.4756e-01 1.L51 N = 120.1385172(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.5892e-01 1.A52 C = 177.5478908(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.2813e-01 1.A52 CA = 52.85370719(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.8503e-01 1.A52 H = 7.216758338(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.0127e-01 1.A52 N = 119.064471(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.3931e-01 1.Y53 C = 174.9866738(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.3546e-01 1.Y53 CA = 58.21870051(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.7181e-01 1.Y53 H = 7.717831786(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.0944e-01 1.Y53 N = 113.8648565(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.1307e-01 1.I54 C = 172.8718142(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.2087e-01 1.I54 CA = 57.41355266(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1739e-01 1.I54 H = 7.831627955(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.0966e-01 1.I54 N = 119.6941516(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.7991e-01 1.P55 C = 177.7166819(D), Expected = 176.75, Std = 1.5100, ChiSquare = 5.2205e-01 1.P55 CA = 62.67870141(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.6830e-01 1.T56 C = 175.7510157(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.9140e-01 1.T56 CA = 65.88310224(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.5727e-01 1.T56 H = 8.24429876(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.9447e-01 1.T56 N = 118.5219668(D), Expected = 115.42, Std = 4.7500, ChiSquare = 5.1373e-01 1.G57 C = 175.9634948(D), Expected = 173.87, Std = 1.8800, ChiSquare = 2.6547e-01 1.G57 CA = 47.20137392(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.6709e-01 1.G57 H = 8.78649167(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.8250e-01 1.G57 N = 107.4310842(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.6291e-01 1.I58 C = 176.9061996(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.8225e-01 1.I58 CA = 64.18976882(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.3575e-01 1.I58 H = 6.839903968(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.4193e-02 1.I58 N = 119.4499375(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.3861e-01 1.A59 C = 179.1461816(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.0914e-01 1.A59 CA = 55.26307806(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.8360e-01 1.A59 H = 7.896146385(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.1256e-01 1.A59 N = 121.0362004(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.3544e-01 1.Y60 CA = 60.17133441(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.1606e-01 1.Y60 H = 8.633288313(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.6781e-01 1.Y60 N = 115.0657332(D), Expected = 120.52, Std = 4.2000, ChiSquare = 1.9407e-01 1.I62 H = 8.021776483(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.0414e-01 1.I62 N = 115.7232346(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.8013e-01 1.I68 C = 179.0467722(D), Expected = 175.85, Std = 1.9200, ChiSquare = 9.5916e-02 1.I68 CA = 66.27475567(D), Expected = 61.61, Std = 2.6800, ChiSquare = 8.1757e-02 1.V69 CA = 66.84836931(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2753e-01 1.V69 H = 7.402821462(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.8545e-01 1.V69 N = 119.7424575(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.5821e-01 1.L70 C = 179.4670044(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.1093e-01 1.I71 C = 179.8402557(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.7686e-02 1.I71 CA = 65.60428272(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3612e-01 1.I71 H = 9.206081364(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.7323e-01 1.I71 N = 119.9346486(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.2155e-01 1.S72 C = 176.7621474(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.1297e-01 1.S72 CA = 63.08165177(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.5111e-02 1.S72 H = 7.811465412(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.2712e-01 1.S72 N = 118.5938592(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.1096e-01 1.L73 C = 178.5194485(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.3985e-01 1.L73 CA = 58.16259063(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.3259e-01 1.L73 H = 8.493502082(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8519e-01 1.L73 N = 124.3046165(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.3077e-01 1.L74 C = 179.0855615(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.8989e-01 1.L74 CA = 58.06217046(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.5156e-01 1.L74 H = 8.723257555(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.4794e-01 1.L74 N = 119.152314(D), Expected = 121.86, Std = 3.9000, ChiSquare = 4.8751e-01 1.S75 C = 177.1188007(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.4628e-01 1.S75 CA = 62.81137409(D), Expected = 58.72, Std = 2.0700, ChiSquare = 4.8097e-02 1.S75 H = 8.247336623(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.5585e-01 1.S75 N = 115.433822(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.1003e-01 1.W76 C = 177.8518045(D), Expected = 176.12, Std = 2.0100, ChiSquare = 3.8891e-01 1.W76 CA = 59.25962112(D), Expected = 57.66, Std = 2.5800, ChiSquare = 5.3525e-01 1.W76 H = 7.869587432(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.9461e-01 1.W76 N = 125.6531338(D), Expected = 121.68, Std = 4.1800, ChiSquare = 3.4185e-01 1.G77 C = 173.732972(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.4190e-01 1.G77 CA = 46.98898048(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.2128e-01 1.G77 H = 8.203447305(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.4563e-01 1.G77 N = 104.3118277(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.6619e-01 1.F78 C = 176.7945492(D), Expected = 175.42, Std = 1.9900, ChiSquare = 4.8974e-01 1.F78 CA = 58.82836998(D), Expected = 58.08, Std = 2.5700, ChiSquare = 7.7090e-01 1.F78 H = 8.492704001(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.5377e-01 1.F78 N = 114.4648839(D), Expected = 120.45, Std = 4.1800, ChiSquare = 1.5219e-01 1.F79 C = 176.5553872(D), Expected = 175.42, Std = 1.9900, ChiSquare = 5.6831e-01 1.F79 CA = 55.18723583(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.6034e-01 1.F79 H = 6.863520755(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.7669e-02 1.F79 N = 112.3836553(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.3638e-02 1.G80 C = 175.0427124(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.3277e-01 1.G80 CA = 46.31323108(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.7225e-01 1.G80 H = 7.514861941(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.0982e-01 1.G80 N = 109.2952436(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.2286e-01 1.Q81 C = 174.1761125(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.7382e-01 1.Q81 CA = 55.41338265(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.8887e-01 1.Q81 H = 7.602272943(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.9510e-01 1.Q81 N = 119.5067713(D), Expected = 119.89, Std = 3.6000, ChiSquare = 9.1522e-01 1.R82 C = 175.308345(D), Expected = 176.41, Std = 2.0300, ChiSquare = 5.8735e-01 1.R82 CA = 55.29782819(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.2393e-01 1.R82 H = 7.85012413(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.2273e-01 1.R82 N = 126.3109008(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.3426e-01 1.L83 C = 174.8254829(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.7431e-01 1.L83 CA = 52.89158532(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0021e-01 1.L83 H = 6.741868011(D), Expected = 8.23, Std = 0.6500, ChiSquare = 2.2054e-02 1.L83 N = 123.0609396(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.5813e-01 1.D84 C = 175.3460787(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.4701e-01 1.D84 CA = 50.92765775(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.3829e-02 1.D84 H = 7.486927609(D), Expected = 8.31, Std = 0.5800, ChiSquare = 1.5587e-01 1.D84 N = 119.1786568(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.0307e-01 1.L85 C = 175.9176979(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.8812e-01 1.L85 CA = 59.27318858(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.6325e-02 1.L85 H = 8.751418317(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.2245e-01 1.L85 N = 118.5498467(D), Expected = 121.86, Std = 3.9000, ChiSquare = 3.9602e-01 1.P86 C = 177.8982883(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.4698e-01 1.P86 CA = 66.15346503(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.3234e-02 1.A87 C = 179.0236881(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.4673e-01 1.A87 CA = 55.35845921(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.6253e-01 1.A87 H = 7.541463429(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.7240e-01 1.A87 N = 117.4777296(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.0418e-01 1.I88 C = 178.2232436(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.1643e-01 1.I88 CA = 65.13231744(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.8875e-01 1.I88 H = 8.217058148(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2625e-01 1.I88 N = 118.2766171(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.5701e-01 1.I89 C = 178.3450689(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.9377e-01 1.I89 CA = 64.2853074(D), Expected = 61.61, Std = 2.6800, ChiSquare = 3.1816e-01 1.I89 H = 8.786420556(D), Expected = 8.28, Std = 0.6800, ChiSquare = 4.5643e-01 1.I89 N = 119.3399371(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.2036e-01 1.G90 C = 175.781668(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.0923e-01 1.G90 CA = 47.53025557(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.0373e-01 1.G90 H = 8.815861999(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.5477e-01 1.G90 N = 107.5703417(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.8744e-01 1.M91 C = 178.4234929(D), Expected = 176.18, Std = 2.0900, ChiSquare = 2.8307e-01 1.M91 CA = 59.7522207(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.0241e-01 1.M91 H = 8.66060014(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.0435e-01 1.M91 N = 120.8270632(D), Expected = 120.09, Std = 3.5700, ChiSquare = 8.3643e-01 1.M92 C = 178.1471295(D), Expected = 176.18, Std = 2.0900, ChiSquare = 3.4660e-01 1.M92 CA = 59.19270124(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.6686e-01 1.M92 H = 8.581435289(D), Expected = 8.26, Std = 0.6000, ChiSquare = 5.9215e-01 1.M92 N = 120.2161298(D), Expected = 120.09, Std = 3.5700, ChiSquare = 9.7182e-01 1.L93 CA = 58.34417539(D), Expected = 55.62, Std = 2.1300, ChiSquare = 2.0091e-01 1.L93 H = 8.238493946(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.8957e-01 1.L93 N = 120.4742999(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.2236e-01 1.C95 C = 176.4022104(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.8296e-01 1.A96 C = 179.0486162(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.3897e-01 1.A96 CA = 54.94813403(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.6114e-01 1.A96 H = 8.802463474(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.1533e-01 1.A96 N = 119.8491395(D), Expected = 123.23, Std = 3.5400, ChiSquare = 3.3955e-01 1.G97 C = 175.1355105(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.0086e-01 1.G97 CA = 48.39683772(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.2980e-02 1.G97 H = 8.537674802(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.4935e-01 1.G97 N = 105.5939184(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.9223e-01 1.V98 C = 178.4579404(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.3527e-01 1.V98 CA = 66.78249471(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3339e-01 1.V98 H = 8.360846427(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.1579e-01 1.V98 N = 120.9692589(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7000e-01 1.I100 C = 177.8078822(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.0786e-01 1.I101 C = 176.7519883(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.3851e-01 1.I101 CA = 65.75276133(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.2215e-01 1.I101 H = 8.002914437(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.8366e-01 1.I101 N = 118.1175063(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.3483e-01 1.N102 C = 175.9059709(D), Expected = 175.27, Std = 1.7900, ChiSquare = 7.2237e-01 1.N102 CA = 56.43012898(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.2422e-01 1.N102 H = 7.55737215(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.1414e-01 1.N102 N = 114.475051(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.6897e-01 1.L103 C = 177.5690885(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.6993e-01 1.L103 CA = 55.81396656(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.2744e-01 1.L103 H = 8.338960964(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.6687e-01 1.L103 N = 115.0185426(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.9393e-02 1.L104 C = 176.6647645(D), Expected = 176.99, Std = 1.9800, ChiSquare = 8.6953e-01 1.L104 CA = 54.3772317(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.5958e-01 1.L104 H = 7.684363948(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.0122e-01 1.L104 N = 114.7563406(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.8538e-02 1.S105 C = 175.5890141(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.7318e-01 1.S105 CA = 57.52948517(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.6520e-01 1.S105 H = 7.135413863(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.2383e-02 1.S105 N = 112.3914475(D), Expected = 116.28, Std = 3.5200, ChiSquare = 2.6929e-01 1.R106 C = 176.7060445(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.8405e-01 1.R106 CA = 55.53658741(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.9338e-01 1.R106 H = 9.443596859(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.8483e-02 1.R106 N = 127.4301856(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.1596e-02 1.S107 C = 174.0308029(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3193e-01 1.S107 CA = 58.44370256(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.9382e-01 1.S107 H = 8.536000889(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.6436e-01 1.S107 N = 117.424846(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.4500e-01 1.T108 C = 172.7861799(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.1901e-01 1.T108 CA = 59.18437602(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.4117e-01 1.T108 H = 7.696094487(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.8034e-01 1.T108 N = 117.018364(D), Expected = 115.42, Std = 4.7500, ChiSquare = 7.3650e-01 1.P109 C = 175.6466721(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.6497e-01 1.H110 C = 178.7418548(D), Expected = 175.25, Std = 1.9700, ChiSquare = 7.6309e-02 1.H110 H = 7.857920351(D), Expected = 8.24, Std = 0.6800, ChiSquare = 5.7420e-01 1.H110 N = 123.9192821(D), Expected = 119.69, Std = 4.0000, ChiSquare = 2.9037e-01