Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Y2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.29 F 0.24 C 0.2 I 0.12 E 0.05 D 0.02 N 0.02 L 0.02 C Shift Assignments>> C :: 175.207 CA :: 57.9143 CB :: 38.3847 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) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 K 0.32 C 0.24 R 0.05 E 0.02 C Shift Assignments>> C :: 174.5 CA :: 54.7314 CB :: 29.3494 CG :: 33.2138 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.051672408 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 123.9146202 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 177.194 CA :: 51.9756 CB :: 18.7091 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.064266613 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.8212225 Ave N Shift Values>> N :: 123.23(3.54) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 HN Overlap>> 1.V89 1.V89 C Shift Assignments>> C :: 177.5 CA :: 51.9148 CB :: 18.6795 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.117697753 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.0794748 Ave N Shift Values>> N :: 123.23(3.54) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.51 C 0.35 K 0.09 G 0.03 C Shift Assignments>> C :: 176.249 CA :: 55.5314 CB :: 30.5485 CG :: 26.7443 CD :: 42.9528 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.148800655 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 :: 120.6421018 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.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.38 R 0.13 C Shift Assignments>> C :: 176.024 CA :: 55.9538 CB :: 32.5337 CG :: 24.2502 CD :: 28.6844 CE :: 41.7668 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.336571479 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.1293666 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.19 N 0.18 F 0.08 Y 0.06 C 0.05 K 0.05 HN Overlap>> 1.K56 1.K56 1.D62 1.D62 C Shift Assignments>> C :: 176.075 CA :: 53.718 CB :: 40.7753 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.254817451 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 :: 121.2747104 Ave N Shift Values>> N :: 120.65(3.86) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.868 CA :: 58.3474 CB :: 63.3663 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.16373515 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 :: 116.2486312 Ave N Shift Values>> N :: 116.28(3.52) 1.G10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.58 L 0.21 R 0.09 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.62 CA :: 44.6239(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.319494169 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.4594771 Ave N Shift Values>> N :: 109.67(3.87) 1.S11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.432(D) CA :: 55.9706(D) CB :: 62.8832(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.980490543(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 :: 116.577968(D) Ave N Shift Values>> N :: 116.28(3.52) 1.P12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 176.154(D) CA :: 62.7098(D) CB :: 31.6155(D) CG :: 26.8893(D) CD :: 50.4195(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.N13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.72 C 0.11 D 0.08 F 0.02 Y 0.02 L 0.01 C Shift Assignments>> C :: 173.202(D) CA :: 50.734(D) CB :: 38.2208(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.35112456(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.687459(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 176.431(D) CA :: 62.9134(D) CB :: 31.6188(D) CG :: 26.7411(D) CD :: 50.3901 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.A15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 177.606(D) CA :: 52.0555(D) CB :: 18.5337(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.123506212(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.2468249(D) Ave N Shift Values>> N :: 123.23(3.54) 1.R16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.5 C 0.36 K 0.08 G 0.03 C Shift Assignments>> C :: 176.56(D) CA :: 55.7259(D) CB :: 30.3197(D) CG :: 26.836(D) CD :: 42.9692(D) Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.015391773(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.767067(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.G17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.62 L 0.19 R 0.07 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.529(D) CA :: 44.7093(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.190048191(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.4619202(D) Ave N Shift Values>> N :: 109.67(3.87) 1.H18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.21 R 0.19 Q 0.17 E 0.16 C 0.15 K 0.08 C Shift Assignments>> C :: 175.069 CA :: 55.6975 CB :: 30.3212 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.029778196 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 :: 118.9565842 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S53 1.S53 C Shift Assignments>> C :: 174.117 CA :: 57.7597 CB :: 63.4087 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.157371687 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 :: 117.1399491 Ave N Shift Values>> N :: 116.28(3.52) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 C Shift Assignments>> C :: 175.807 CA :: 61.8414 CB :: 32.314 CG1 :: 20.067 CG2 :: 20.7902 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 :: 8.120523158 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 :: 121.4432729 Ave N Shift Values>> N :: 121.14(4.54) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.2 C 0.18 Q 0.13 I 0.1 K 0.1 L 0.09 H 0.08 E 0.08 C Shift Assignments>> C :: 174.555 CA :: 58.1084 CB :: 27.614 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.293845349 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 :: 122.819944 Ave N Shift Values>> N :: 120.17(4.64) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.804 CA :: 58.1048 CB :: 63.3348 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.378056984 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 :: 118.9767953 Ave N Shift Values>> N :: 116.28(3.52) 1.T23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 HN Overlap>> 1.S102 1.S102 1.T77 1.T77 C Shift Assignments>> C :: 174.603 CA :: 61.6507 CB :: 69.1173 CG2 :: 21.2472 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 :: 8.051113858 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.4161673 Ave N Shift Values>> N :: 115.42(4.75) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.664 CA :: 58.118 CB :: 63.3706 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.074533327 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 :: 117.4566433 Ave N Shift Values>> N :: 116.28(3.52) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.405 CA :: 58.3642 CB :: 63.1306 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.197986715 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 :: 117.9928658 Ave N Shift Values>> N :: 116.28(3.52) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.28 A 0.03 C Shift Assignments>> C :: 176.923 CA :: 55.2814 CB :: 41.6936 CG :: 26.4801 CD1 :: 23.0273 CD2 :: 24.3935 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 :: 7.923684836 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 :: 123.23157 Ave N Shift Values>> N :: 121.86(3.9) 1.Y27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 C 0.22 F 0.21 I 0.1 E 0.09 N 0.03 D 0.02 L 0.01 C Shift Assignments>> C :: 175.489 CA :: 57.5274 CB :: 38.0001 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 :: 7.810541831 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 :: 119.5647192 Ave N Shift Values>> N :: 120.52(4.2) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 C 0.25 A 0.04 C Shift Assignments>> C :: 176.959 CA :: 54.7852 CB :: 41.7347 CG :: 26.3451 CD1 :: 23.0511 CD2 :: 24.6311 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 :: 7.788724757 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 :: 122.8323079 Ave N Shift Values>> N :: 121.86(3.9) 1.Q29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.31 C 0.24 R 0.06 E 0.03 C Shift Assignments>> C :: 175.404 CA :: 55.7569 CB :: 29.0681 CG :: 33.4442 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 :: 7.999147165 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.3573796 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.23 L 0.16 F 0.09 Y 0.07 C 0.06 K 0.02 HN Overlap>> 1.D62 1.D62 C Shift Assignments>> C :: 176.415 CA :: 53.7636 CB :: 40.418 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.140450952 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 :: 121.3080335 Ave N Shift Values>> N :: 120.65(3.86) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.64 C 0.29 A 0.05 C Shift Assignments>> C :: 177.812 CA :: 55.1304 CB :: 41.3241 CG :: 26.6427 CD1 :: 22.8258 CD2 :: 24.759 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 :: 8.156662123 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 :: 123.5327025 Ave N Shift Values>> N :: 121.86(3.9) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S75 1.S75 C Shift Assignments>> C :: 174.531 CA :: 58.7496 CB :: 63.2181 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.136020794 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 :: 115.9791267 Ave N Shift Values>> N :: 116.28(3.52) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 177.587 CA :: 52.2668 CB :: 18.5706 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.945053239 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.2982706 Ave N Shift Values>> N :: 123.23(3.54) 1.A34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 177.678 CA :: 52.2393 CB :: 18.5608 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.923778416 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.3348268 Ave N Shift Values>> N :: 123.23(3.54) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 177.868 CA :: 52.2872 CB :: 18.5853 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.002557511 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.7972035 Ave N Shift Values>> N :: 123.23(3.54) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.355 CA :: 58.2075 CB :: 63.3997 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.014885853 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 :: 114.3537701 Ave N Shift Values>> N :: 116.28(3.52) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.31 K 0.12 Q 0.12 I 0.02 HN Overlap>> 1.L49 1.L49 C Shift Assignments>> C :: 175.905 CA :: 56.1331 CB :: 29.7937 CG :: 35.8885 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.157948016 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.0136426 Ave N Shift Values>> N :: 120.67(3.48) 1.C38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.22 C 0.18 Q 0.12 L 0.11 I 0.1 H 0.08 K 0.08 E 0.07 C Shift Assignments>> C :: 174.146 CA :: 58.0439 CB :: 27.4067 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.147989101 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.3369726 Ave N Shift Values>> N :: 120.17(4.64) 1.I39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 C Shift Assignments>> C :: 175.336(D) CA :: 60.4957(D) CB :: 38.2348(D) CG1 :: 26.8509(D) CG2 :: 17.1494(D) CD1 :: 12.5191 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 :: 8.111956335 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 :: 123.7396052 Ave N Shift Values>> N :: 121.46(4.28) 1.D40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.37 N 0.29 L 0.15 C 0.06 F 0.04 K 0.03 Y 0.02 C Shift Assignments>> C :: 174.581(D) CA :: 51.3014(D) CB :: 40.999(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.241229689(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 :: 125.9370408(D) Ave N Shift Values>> N :: 120.65(3.86) 1.P41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.856(D) CA :: 63.1763(D) CB :: 31.6715(D) CG :: 26.605(D) CD :: 50.6007(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.S42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.361(D) CA :: 58.939(D) CB :: 63.2744(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.295674826(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 :: 114.9586331(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.63 C 0.36 C Shift Assignments>> C :: 175.325(D) CA :: 62.0146(D) CB :: 31.9295(D) CG1 :: 20.4786(D) CG2 :: 20.7418(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 :: 7.500181862(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.3601138(D) Ave N Shift Values>> N :: 121.14(4.54) 1.V44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 175.214(D) CA :: 61.5753(D) CB :: 32.3373(D) CG1 :: 20.1986(D) CG2 :: 20.7495(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 :: 7.750122119(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.5256437(D) Ave N Shift Values>> N :: 121.14(4.54) 1.F45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.29 Y 0.16 F 0.15 D 0.15 C 0.13 L 0.05 E 0.02 I 0.01 C Shift Assignments>> C :: 173.7(D) CA :: 54.9751(D) CB :: 38.6718(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 :: 8.190950462(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 :: 125.4746094(D) Ave N Shift Values>> N :: 120.45(4.18) 1.P46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> C :: 175.638(D) CA :: 62.4742(D) CB :: 31.0962(D) CG :: 26.6173(D) CD :: 50.0957(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.Y47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.23 C 0.21 Y 0.17 E 0.13 F 0.12 D 0.05 I 0.02 L 0.01 C Shift Assignments>> C :: 173.786(D) CA :: 55.2993(D) CB :: 37.5613(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 :: 7.722461347(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 :: 120.8891984(D) Ave N Shift Values>> N :: 120.52(4.2) 1.P48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 176.424(D) CA :: 62.6514(D) CB :: 31.5647(D) CG :: 27.1336(D) CD :: 50.2703(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.L49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.68 C 0.25 A 0.04 HN Overlap>> 1.E37 1.E37 C Shift Assignments>> C :: 177.026(D) CA :: 54.6362(D) CB :: 41.903(D) CG :: 26.606(D) CD1 :: 23.1021 CD2 :: 24.4997 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 :: 8.139366416(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 :: 122.1033437(D) Ave N Shift Values>> N :: 121.86(3.9) 1.N50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.6 D 0.14 C 0.09 Y 0.05 F 0.05 L 0.03 C Shift Assignments>> C :: 174.572(D) CA :: 52.6736(D) CB :: 38.5172(D) Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.264071366(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.9457078(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 L 0.19 N 0.18 F 0.08 Y 0.06 C 0.05 K 0.05 C Shift Assignments>> C :: 176.43(D) CA :: 53.7531(D) CB :: 40.7679(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.169802448(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.8372306(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.596 CA :: 58.4806 CB :: 63.1589 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.239073119 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 :: 116.5794941 Ave N Shift Values>> N :: 116.28(3.52) 1.S53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S19 1.S19 C Shift Assignments>> C :: 174.05(D) CA :: 58.348(D) CB :: 63.425(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.184036283 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 :: 117.2110484 Ave N Shift Values>> N :: 116.28(3.52) 1.S54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.319(D) CA :: 56.1114(D) CB :: 62.6805(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.978735487(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 :: 118.4472715(D) Ave N Shift Values>> N :: 116.28(3.52) 1.P55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 176.86(D) CA :: 62.9136(D) CB :: 31.6349(D) CG :: 26.9285(D) CD :: 50.3787 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.K56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.47 C 0.37 R 0.14 HN Overlap>> 1.D8 1.D8 C Shift Assignments>> C :: 176.629(D) CA :: 55.9043(D) CB :: 32.492(D) CG :: 24.3897(D) CD :: 28.5826(D) CE :: 41.795 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.28385024(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.362833(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S79 1.S79 1.S84 1.S84 C Shift Assignments>> C :: 174.3(D) CA :: 57.8577(D) CB :: 63.3599(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.188598164(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 :: 116.7590711(D) Ave N Shift Values>> N :: 116.28(3.52) 1.C58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 C 0.17 Q 0.14 K 0.11 E 0.09 H 0.09 I 0.09 L 0.09 C Shift Assignments>> C :: 174.096(D) CA :: 57.9211(D) CB :: 27.7352(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.255539879(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.9387786(D) Ave N Shift Values>> N :: 120.17(4.64) 1.A59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.01 C Shift Assignments>> C :: 177.626 CA :: 52.3073 CB :: 18.7376 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.238340329 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.1405248 Ave N Shift Values>> N :: 123.23(3.54) 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.499 CA :: 58.0562 CB :: 63.2562 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.152476897 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 :: 114.970086 Ave N Shift Values>> N :: 116.28(3.52) 1.Q61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.31 C 0.24 R 0.06 E 0.03 HN Overlap>> 1.D71 1.D71 1.E104 1.E104 C Shift Assignments>> C :: 175.432 CA :: 55.4896 CB :: 28.9925 CG :: 33.4707 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.260641619 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 :: 121.8619959 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.18 L 0.18 F 0.09 Y 0.07 C 0.06 K 0.04 HN Overlap>> 1.D8 1.D8 1.D30 1.D30 C Shift Assignments>> C :: 176.344 CA :: 53.8633 CB :: 40.6829 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.157910042 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 :: 121.2432855 Ave N Shift Values>> N :: 120.65(3.86) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.793 CA :: 58.3366 CB :: 63.1864 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.206548723 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 :: 117.01085 Ave N Shift Values>> N :: 116.28(3.52) 1.S64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S70 1.S70 C Shift Assignments>> C :: 174.145 CA :: 58.4747 CB :: 63.336 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.239652561 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 :: 117.8475627 Ave N Shift Values>> N :: 116.28(3.52) 1.A65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 176.973(D) CA :: 52.0914(D) CB :: 18.6178(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.927905148 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.9595407 Ave N Shift Values>> N :: 123.23(3.54) 1.F66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.28 F 0.26 C 0.15 D 0.09 I 0.07 L 0.06 N 0.05 E 0.01 C Shift Assignments>> C :: 175.158(D) CA :: 57.0624(D) CB :: 39.2242(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 :: 7.880604334(D) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.9696452(D) Ave N Shift Values>> N :: 120.45(4.18) 1.S67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 171.899(D) CA :: 55.3031(D) CB :: 63.0186(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.9580477(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 119.3968309(D) Ave N Shift Values>> N :: 116.28(3.52) 1.P68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.741(D) CA :: 62.7551(D) CB :: 31.6824(D) CG :: 26.8475(D) CD :: 50.3428 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.S69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.788(D) CA :: 57.8964(D) CB :: 63.373(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.282362358(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 :: 115.791514(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S64 1.S64 C Shift Assignments>> C :: 174.363 CA :: 58.3569(D) CB :: 63.2762(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.272085297(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 :: 117.7831345(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.18 L 0.17 F 0.11 Y 0.09 C 0.06 K 0.03 HN Overlap>> 1.Q61 1.E104 1.Q61 1.E104 C Shift Assignments>> C :: 176.435 CA :: 54.2519 CB :: 40.4948 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.170409882 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 :: 121.8368396 Ave N Shift Values>> N :: 120.65(3.86) 1.S72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.551 CA :: 58.4833 CB :: 63.2156 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.013024801 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 :: 115.9206317 Ave N Shift Values>> N :: 116.28(3.52) 1.L73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.27 A 0.04 C Shift Assignments>> C :: 177.477 CA :: 55.0455 CB :: 41.5282 CG :: 26.5559 CD1 :: 23.0172 CD2 :: 24.5082 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 :: 8.022949862 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 :: 123.3189531 Ave N Shift Values>> N :: 121.86(3.9) 1.L74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 C 0.26 A 0.05 C Shift Assignments>> C :: 177.352 CA :: 54.8224 CB :: 41.7283 CG :: 26.5498 CD1 :: 22.9662 CD2 :: 24.5053 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 :: 7.920127402 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 :: 121.803237 Ave N Shift Values>> N :: 121.86(3.9) 1.S75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S32 1.S32 C Shift Assignments>> C :: 174.484 CA :: 57.8892 CB :: 63.3369 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.074008154 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 :: 116.0260602 Ave N Shift Values>> N :: 116.28(3.52) 1.S76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.755 CA :: 58.0593 CB :: 63.3546 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.199613746 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 :: 117.6247135 Ave N Shift Values>> N :: 116.28(3.52) 1.T77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 HN Overlap>> 1.S102 1.T23 1.S102 1.T23 C Shift Assignments>> C :: 174.491 CA :: 61.6703 CB :: 69.2277 CG2 :: 21.2212 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 :: 8.049055153 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.3655281 Ave N Shift Values>> N :: 115.42(4.75) 1.E78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.32 K 0.11 Q 0.11 I 0.02 HN Overlap>> 1.L88 1.L88 C Shift Assignments>> C :: 176.222 CA :: 56.1364 CB :: 29.87 CG :: 35.932 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.169800398 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.7784078 Ave N Shift Values>> N :: 120.67(3.48) 1.S79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S57 1.S84 1.S57 1.S84 C Shift Assignments>> C :: 173.951(D) CA :: 57.88(D) CB :: 63.4185(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.176387654 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 :: 116.736617 Ave N Shift Values>> N :: 116.28(3.52) 1.S80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 172.493(D) CA :: 56.1335(D) CB :: 62.7664(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.192030324(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 :: 118.6391471(D) Ave N Shift Values>> N :: 116.28(3.52) 1.P81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 176.879(D) CA :: 62.9649(D) CB :: 31.5319(D) CG :: 26.9576(D) CD :: 50.3736 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.Q82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.33 K 0.31 C 0.24 R 0.06 E 0.03 C Shift Assignments>> C :: 176.319(D) CA :: 55.48(D) CB :: 29.0472(D) CG :: 33.4745(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.387028928(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.5004417(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.53 L 0.23 R 0.11 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.456(D) CA :: 44.5323(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.235912509(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.0975308(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 HN Overlap>> 1.S79 1.S57 1.S79 1.S57 C Shift Assignments>> C :: 172.337(D) CA :: 55.9985(D) CB :: 62.9401(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.102544687(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 :: 116.7751781(D) Ave N Shift Values>> N :: 116.28(3.52) 1.P85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> C :: 176.491(D) CA :: 62.5696(D) CB :: 31.5567(D) CG :: 26.8973(D) CD :: 50.3578 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.E86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.2 H 0.19 K 0.16 C 0.15 R 0.13 E 0.1 L 0.03 C Shift Assignments>> C :: 174.296(D) CA :: 53.9931(D) CB :: 29.0788(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.281150541(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.6325119(D) Ave N Shift Values>> N :: 120.67(3.48) 1.P87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 176.32(D) CA :: 62.4922(D) CB :: 31.632(D) CG :: 26.9926(D) CD :: 50.33 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.L88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.7 C 0.24 A 0.02 HN Overlap>> 1.E78 1.E78 C Shift Assignments>> C :: 176.866(D) CA :: 54.6588(D) CB :: 41.8989(D) CG :: 26.6229 CD1 :: 23.4186 CD2 :: 24.3219 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 :: 8.167531375(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 :: 122.740295(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 HN Overlap>> 1.A5 1.A5 C Shift Assignments>> C :: 175.323(D) CA :: 61.6425(D) CB :: 32.2931(D) CG1 :: 20.3683(D) CG2 :: 20.6586(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 :: 8.050897851 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.1223489 Ave N Shift Values>> N :: 121.14(4.54) 1.L90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.7 C 0.22 A 0.05 C Shift Assignments>> C :: 176.51 CA :: 54.205 CB :: 41.9605 CG :: 26.5534 CD1 :: 23.1371 CD2 :: 24.4327 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 :: 8.220624306 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 :: 126.8975712 Ave N Shift Values>> N :: 121.86(3.9) 1.H91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.2 Q 0.19 R 0.16 C 0.14 E 0.14 K 0.14 C Shift Assignments>> C :: 174.284 CA :: 55.1116 CB :: 29.6967 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.291802019 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 :: 120.6016227 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.33 Q 0.12 K 0.1 I 0.01 C Shift Assignments>> C :: 175.771 CA :: 55.7387 CB :: 30.1474 CG :: 35.8626 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.305881677 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.020033 Ave N Shift Values>> N :: 120.67(3.48) 1.E93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.31 Q 0.13 K 0.12 I 0.01 C Shift Assignments>> C :: 176.158 CA :: 55.8024 CB :: 29.9405 CG :: 35.7934 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.443907413 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.6567396 Ave N Shift Values>> N :: 120.67(3.48) 1.T94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.027 CA :: 59.4993 CB :: 69.2742 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 :: 8.255218581 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 119.15418 Ave N Shift Values>> N :: 115.42(4.75) 1.P95 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> C :: 176.895(D) CA :: 62.4112(D) CB :: 31.6761(D) CG :: 26.9019(D) CD :: 50.193(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.T97 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.539(D) CA :: 61.3404(D) CB :: 69.4582(D) CG2 :: 21.2275 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 :: 8.216263964(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.7050405(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 174.186 CA :: 60.9997 CB :: 69.6984 CG2 :: 21.1634 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 :: 8.07913232 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.1661522 Ave N Shift Values>> N :: 115.42(4.75) 1.S99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.361 CA :: 57.7281 CB :: 63.5618 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.308315085 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 :: 118.2141429 Ave N Shift Values>> N :: 116.28(3.52) 1.S100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.107 CA :: 57.9133 CB :: 63.3849 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.345292524 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 :: 117.9752438 Ave N Shift Values>> N :: 116.28(3.52) 1.D101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.18 N 0.17 F 0.1 Y 0.08 C 0.06 K 0.04 C Shift Assignments>> C :: 176.019 CA :: 54.06 CB :: 40.6213 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.215866829 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.2480338 Ave N Shift Values>> N :: 120.65(3.86) 1.S102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T23 1.T77 1.T23 1.T77 C Shift Assignments>> C :: 174.261 CA :: 57.9342 CB :: 63.4664 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.049455733 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 :: 115.4219564 Ave N Shift Values>> N :: 116.28(3.52) 1.E103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.32 K 0.11 Q 0.11 I 0.02 C Shift Assignments>> C :: 176.14 CA :: 55.9385 CB :: 29.8884 CG :: 35.9583 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.291335726 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.4653764 Ave N Shift Values>> N :: 120.67(3.48) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.32 Q 0.12 K 0.1 I 0.01 HN Overlap>> 1.D71 1.Q61 1.D71 1.Q61 C Shift Assignments>> C :: 175.402 CA :: 55.9522 CB :: 30.094 CG :: 35.8743 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.1731203 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 :: 121.8626869 Ave N Shift Values>> N :: 120.67(3.48) 1.E105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 E 0.18 R 0.18 H 0.17 Q 0.13 K 0.08 V 0.02 I 0.01 C Shift Assignments>> C :: 181.072 CA :: 57.6873 CB :: 30.5787 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 :: 7.923086115 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 :: 127.1795298 Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 59 #Clerical: 46 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 103 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 105 #Suspicious: 0 C Shift Results: #Consistent: 224 #Duplicate: 163 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 62 #Duplicate: 29 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 62 #Duplicate: 29 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G10 CA = 44.6239(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.8791e-01 1.S11 C = 172.432(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.0334e-01 1.S11 CA = 55.9706(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.8411e-01 1.S11 CB = 62.8832(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.3561e-01 1.S11 H = 7.980490543(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.1170e-01 1.S11 N = 116.577968(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.3254e-01 1.P12 C = 176.154(D), Expected = 176.75, Std = 1.5100, ChiSquare = 6.9306e-01 1.P12 CA = 62.7098(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.8325e-01 1.P12 CB = 31.6155(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.4247e-01 1.P12 CG = 26.8893(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.9678e-01 1.P12 CD = 50.4195(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.1994e-01 1.N13 C = 173.202(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.4796e-01 1.N13 CA = 50.734(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.3555e-01 1.N13 CB = 38.2208(D), Expected = 38.69, Std = 1.6900, ChiSquare = 7.8129e-01 1.N13 H = 8.35112456(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.8591e-01 1.N13 N = 119.687459(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.5091e-01 1.P14 C = 176.431(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.3269e-01 1.P14 CA = 62.9134(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.8402e-01 1.P14 CB = 31.6188(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.4466e-01 1.P14 CG = 26.7411(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.9396e-01 1.A15 C = 177.606(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.4984e-01 1.A15 CA = 52.0555(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.8388e-01 1.A15 CB = 18.5337(D), Expected = 19.01, Std = 1.8300, ChiSquare = 7.9465e-01 1.A15 H = 8.123506212(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9855e-01 1.A15 N = 123.2468249(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9621e-01 1.R16 C = 176.56(D), Expected = 176.41, Std = 2.0300, ChiSquare = 9.4110e-01 1.R16 CA = 55.7259(D), Expected = 56.77, Std = 2.3100, ChiSquare = 6.5127e-01 1.R16 CB = 30.3197(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.3537e-01 1.R16 CG = 26.836(D), Expected = 27.21, Std = 1.2000, ChiSquare = 7.5529e-01 1.R16 CD = 42.9692(D), Expected = 43.16, Std = 0.8800, ChiSquare = 8.2835e-01 1.R16 H = 8.015391773(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.1272e-01 1.R16 N = 119.767067(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.7895e-01 1.G17 C = 173.529(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.5607e-01 1.G17 CA = 44.7093(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.3255e-01 1.G17 H = 8.190048191(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.2953e-01 1.G17 N = 109.4619202(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.5712e-01 1.I39 C = 175.336(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.8892e-01 1.I39 CA = 60.4957(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.7757e-01 1.I39 CB = 38.2348(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.4489e-01 1.I39 CG1 = 26.8509(D), Expected = 27.71, Std = 1.6800, ChiSquare = 6.0909e-01 1.I39 CG2 = 17.1494(D), Expected = 17.53, Std = 1.3600, ChiSquare = 7.7959e-01 1.D40 C = 174.581(D), Expected = 176.40, Std = 1.7500, ChiSquare = 2.9861e-01 1.D40 CA = 51.3014(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.5066e-02 1.D40 CB = 40.999(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.4144e-01 1.D40 H = 8.241229689(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.0562e-01 1.D40 N = 125.9370408(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.7078e-01 1.P41 C = 176.856(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.4404e-01 1.P41 CA = 63.1763(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.1946e-01 1.P41 CB = 31.6715(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.7976e-01 1.P41 CG = 26.605(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.0421e-01 1.P41 CD = 50.6007(D), Expected = 50.32, Std = 0.9900, ChiSquare = 7.7677e-01 1.S42 C = 174.361(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.8031e-01 1.S42 CA = 58.939(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.1574e-01 1.S42 CB = 63.2744(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.2249e-01 1.S42 H = 8.295674826(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.7880e-01 1.S42 N = 114.9586331(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.0737e-01 1.V43 C = 175.325(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7661e-01 1.V43 CA = 62.0146(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.6798e-01 1.V43 CB = 31.9295(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.5473e-01 1.V43 CG1 = 20.4786(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.5707e-01 1.V43 CG2 = 20.7418(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.3975e-01 1.V43 H = 7.500181862(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.3846e-01 1.V43 N = 121.3601138(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.6133e-01 1.V44 C = 175.214(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.3079e-01 1.V44 CA = 61.5753(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.4910e-01 1.V44 CB = 32.3373(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.2635e-01 1.V44 CG1 = 20.1986(D), Expected = 21.49, Std = 1.3600, ChiSquare = 3.4234e-01 1.V44 CG2 = 20.7495(D), Expected = 21.26, Std = 1.5600, ChiSquare = 7.4348e-01 1.V44 H = 7.750122119(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.2037e-01 1.V44 N = 123.5256437(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.9925e-01 1.F45 C = 173.7(D), Expected = 175.42, Std = 1.9900, ChiSquare = 3.8741e-01 1.F45 CA = 54.9751(D), Expected = 58.08, Std = 2.5700, ChiSquare = 2.2700e-01 1.F45 CB = 38.6718(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.2823e-01 1.F45 H = 8.190950462(D), Expected = 8.36, Std = 0.7200, ChiSquare = 8.1437e-01 1.F45 N = 125.4746094(D), Expected = 120.45, Std = 4.1800, ChiSquare = 2.2934e-01 1.P46 C = 175.638(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.6147e-01 1.P46 CA = 62.4742(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.7342e-01 1.P46 CB = 31.0962(D), Expected = 31.85, Std = 1.1800, ChiSquare = 5.2294e-01 1.P46 CG = 26.6173(D), Expected = 27.17, Std = 1.0900, ChiSquare = 6.1211e-01 1.P46 CD = 50.0957(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.2076e-01 1.Y47 C = 173.786(D), Expected = 175.40, Std = 1.9900, ChiSquare = 4.1733e-01 1.Y47 CA = 55.2993(D), Expected = 58.13, Std = 2.5100, ChiSquare = 2.5942e-01 1.Y47 CB = 37.5613(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.1552e-01 1.Y47 H = 7.722461347(D), Expected = 8.32, Std = 0.7300, ChiSquare = 4.1305e-01 1.Y47 N = 120.8891984(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.2995e-01 1.P48 C = 176.424(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.2907e-01 1.P48 CA = 62.6514(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.5527e-01 1.P48 CB = 31.5647(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.0895e-01 1.P48 CG = 27.1336(D), Expected = 27.17, Std = 1.0900, ChiSquare = 9.7336e-01 1.P48 CD = 50.2703(D), Expected = 50.32, Std = 0.9900, ChiSquare = 9.5996e-01 1.L49 C = 177.026(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.8549e-01 1.L49 CA = 54.6362(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.4417e-01 1.L49 CB = 41.903(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.2861e-01 1.L49 CG = 26.606(D), Expected = 26.78, Std = 1.1000, ChiSquare = 8.7431e-01 1.L49 H = 8.139366416(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.8911e-01 1.L49 N = 122.1033437(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.5025e-01 1.N50 C = 174.572(D), Expected = 175.27, Std = 1.7900, ChiSquare = 6.9658e-01 1.N50 CA = 52.6736(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.4491e-01 1.N50 CB = 38.5172(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.1856e-01 1.N50 H = 8.264071366(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.0407e-01 1.N50 N = 118.9457078(D), Expected = 118.93, Std = 4.0300, ChiSquare = 9.9689e-01 1.D51 C = 176.43(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.8632e-01 1.D51 CA = 53.7531(D), Expected = 54.69, Std = 2.0300, ChiSquare = 6.4442e-01 1.D51 CB = 40.7679(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.4483e-01 1.D51 H = 8.169802448(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.0900e-01 1.D51 N = 120.8372306(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.6131e-01 1.S53 C = 174.05(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.4035e-01 1.S53 CA = 58.348(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.5738e-01 1.S53 CB = 63.425(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.9998e-01 1.S54 C = 172.319(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.8096e-01 1.S54 CA = 56.1114(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.0760e-01 1.S54 CB = 62.6805(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.4940e-01 1.S54 H = 7.978735487(D), Expected = 8.28, Std = 0.5900, ChiSquare = 6.0962e-01 1.S54 N = 118.4472715(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.3809e-01 1.P55 C = 176.86(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.4193e-01 1.P55 CA = 62.9136(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.8412e-01 1.P55 CB = 31.6349(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.5536e-01 1.P55 CG = 26.9285(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.2466e-01 1.K56 C = 176.629(D), Expected = 176.64, Std = 2.0000, ChiSquare = 9.9561e-01 1.K56 CA = 55.9043(D), Expected = 56.95, Std = 2.2000, ChiSquare = 6.3456e-01 1.K56 CB = 32.492(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.6704e-01 1.K56 CG = 24.3897(D), Expected = 24.89, Std = 1.1300, ChiSquare = 6.5795e-01 1.K56 CD = 28.5826(D), Expected = 28.96, Std = 1.0800, ChiSquare = 7.2676e-01 1.K56 H = 8.28385024(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.7570e-01 1.K56 N = 121.362833(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.3387e-01 1.S57 C = 174.3(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.5241e-01 1.S57 CA = 57.8577(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.7699e-01 1.S57 CB = 63.3599(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.6619e-01 1.S57 H = 8.188598164(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7689e-01 1.S57 N = 116.7590711(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.9174e-01 1.C58 C = 174.096(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.7993e-01 1.C58 CA = 57.9211(D), Expected = 58.30, Std = 3.3300, ChiSquare = 9.0941e-01 1.C58 CB = 27.7352(D), Expected = 32.49, Std = 6.0100, ChiSquare = 4.2886e-01 1.C58 H = 8.255539879(D), Expected = 8.39, Std = 0.6700, ChiSquare = 8.4094e-01 1.C58 N = 120.9387786(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.6840e-01 1.A65 C = 176.973(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.1878e-01 1.A65 CA = 52.0914(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.9639e-01 1.A65 CB = 18.6178(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.3030e-01 1.F66 C = 175.158(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.9525e-01 1.F66 CA = 57.0624(D), Expected = 58.08, Std = 2.5700, ChiSquare = 6.9214e-01 1.F66 CB = 39.2242(D), Expected = 39.99, Std = 2.0900, ChiSquare = 7.1406e-01 1.F66 H = 7.880604334(D), Expected = 8.36, Std = 0.7200, ChiSquare = 5.0552e-01 1.F66 N = 118.9696452(D), Expected = 120.45, Std = 4.1800, ChiSquare = 7.2322e-01 1.S67 C = 171.899(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.1365e-01 1.S67 CA = 55.3031(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.8805e-02 1.S67 CB = 63.0186(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.9752e-01 1.S67 H = 7.9580477(D), Expected = 8.28, Std = 0.5900, ChiSquare = 5.8528e-01 1.S67 N = 119.3968309(D), Expected = 116.28, Std = 3.5200, ChiSquare = 3.7591e-01 1.P68 C = 176.741(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.9524e-01 1.P68 CA = 62.7551(D), Expected = 63.33, Std = 1.5200, ChiSquare = 7.0526e-01 1.P68 CB = 31.6824(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.8705e-01 1.P68 CG = 26.8475(D), Expected = 27.17, Std = 1.0900, ChiSquare = 7.6733e-01 1.S69 C = 174.788(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.2219e-01 1.S69 CA = 57.8964(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.9072e-01 1.S69 CB = 63.373(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.7295e-01 1.S69 H = 8.282362358(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.9681e-01 1.S69 N = 115.791514(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.8963e-01 1.S70 CA = 58.3569(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.6076e-01 1.S70 CB = 63.2762(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.2340e-01 1.S70 H = 8.272085297(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.8930e-01 1.S70 N = 117.7831345(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.6936e-01 1.S79 C = 173.951(D), Expected = 174.62, Std = 1.7200, ChiSquare = 6.9731e-01 1.S79 CA = 57.88(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.8489e-01 1.S79 CB = 63.4185(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.9658e-01 1.S80 C = 172.493(D), Expected = 174.62, Std = 1.7200, ChiSquare = 2.1623e-01 1.S80 CA = 56.1335(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.1148e-01 1.S80 CB = 62.7664(D), Expected = 63.80, Std = 1.4800, ChiSquare = 4.8494e-01 1.S80 H = 8.192030324(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.8147e-01 1.S80 N = 118.6391471(D), Expected = 116.28, Std = 3.5200, ChiSquare = 5.0272e-01 1.P81 C = 176.879(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.3192e-01 1.P81 CA = 62.9649(D), Expected = 63.33, Std = 1.5200, ChiSquare = 8.1018e-01 1.P81 CB = 31.5319(D), Expected = 31.85, Std = 1.1800, ChiSquare = 7.8749e-01 1.P81 CG = 26.9576(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.4550e-01 1.Q82 C = 176.319(D), Expected = 176.31, Std = 1.9500, ChiSquare = 9.9632e-01 1.Q82 CA = 55.48(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.1051e-01 1.Q82 CB = 29.0472(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.3746e-01 1.Q82 CG = 33.4745(D), Expected = 33.76, Std = 1.1100, ChiSquare = 7.9702e-01 1.Q82 H = 8.387028928(D), Expected = 8.22, Std = 0.5900, ChiSquare = 7.7710e-01 1.Q82 N = 120.5004417(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.6535e-01 1.G83 C = 173.456(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.2571e-01 1.G83 CA = 44.5323(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.4171e-01 1.G83 H = 8.235912509(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.8491e-01 1.G83 N = 110.0975308(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.1203e-01 1.S84 C = 172.337(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.8440e-01 1.S84 CA = 55.9985(D), Expected = 58.72, Std = 2.0700, ChiSquare = 1.8860e-01 1.S84 CB = 62.9401(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.6123e-01 1.S84 H = 8.102544687(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.6359e-01 1.S84 N = 116.7751781(D), Expected = 116.28, Std = 3.5200, ChiSquare = 8.8813e-01 1.P85 C = 176.491(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.6381e-01 1.P85 CA = 62.5696(D), Expected = 63.33, Std = 1.5200, ChiSquare = 6.1689e-01 1.P85 CB = 31.5567(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.0370e-01 1.P85 CG = 26.8973(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.0245e-01 1.E86 C = 174.296(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.8683e-01 1.E86 CA = 53.9931(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.1143e-01 1.E86 CB = 29.0788(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.8824e-01 1.E86 H = 8.281150541(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.3401e-01 1.E86 N = 122.6325119(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.7279e-01 1.P87 C = 176.32(D), Expected = 176.75, Std = 1.5100, ChiSquare = 7.7582e-01 1.P87 CA = 62.4922(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.8151e-01 1.P87 CB = 31.632(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.5343e-01 1.P87 CG = 26.9926(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.7071e-01 1.L88 C = 176.866(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.5006e-01 1.L88 CA = 54.6588(D), Expected = 55.62, Std = 2.1300, ChiSquare = 6.5180e-01 1.L88 CB = 41.8989(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.2691e-01 1.L88 H = 8.167531375(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.2344e-01 1.L88 N = 122.740295(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.2142e-01 1.V89 C = 175.323(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.7578e-01 1.V89 CA = 61.6425(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.6698e-01 1.V89 CB = 32.2931(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.0717e-01 1.V89 CG1 = 20.3683(D), Expected = 21.49, Std = 1.3600, ChiSquare = 4.0950e-01 1.V89 CG2 = 20.6586(D), Expected = 21.26, Std = 1.5600, ChiSquare = 6.9986e-01 1.P96 C = 176.895(D), Expected = 176.75, Std = 1.5100, ChiSquare = 9.2350e-01 1.P96 CA = 62.4112(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.4553e-01 1.P96 CB = 31.6761(D), Expected = 31.85, Std = 1.1800, ChiSquare = 8.8284e-01 1.P96 CG = 26.9019(D), Expected = 27.17, Std = 1.0900, ChiSquare = 8.0571e-01 1.P96 CD = 50.193(D), Expected = 50.32, Std = 0.9900, ChiSquare = 8.9793e-01 1.T97 C = 174.539(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.9955e-01 1.T97 CA = 61.3404(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.3415e-01 1.T97 CB = 69.4582(D), Expected = 69.73, Std = 1.6300, ChiSquare = 8.6757e-01 1.T97 H = 8.216263964(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.6946e-01 1.T97 N = 114.7050405(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.8036e-01