Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.93 L 0.06 C Shift Assignments>> C :: 176.312(D) CA :: 46.573(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.523(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.713(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.38 D 0.24 L 0.15 N 0.12 I 0.06 C Shift Assignments>> C :: 179.194(D) CA :: 56.442(D) CB :: 39.568(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 :: 8.063(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.961(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.47 L 0.43 I 0.06 R 0.01 HN Overlap>> 1.A33 1.A33 C Shift Assignments>> C :: 178.930(D) CA :: 57.720(D) CB :: 40.927(D) CD2 :: 24.869(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 :: 8.094(D) HD21 :: 0.858(D) HD22 :: 0.858(D) HD23 :: 0.858(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 :: 122.354(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 E 0.16 V 0.15 H 0.14 K 0.13 M 0.1 Q 0.07 I 0.02 P 0.01 C Shift Assignments>> C :: 178.912(D) CA :: 59.436(D) CB :: 31.294(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.040(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 :: 119.542(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.55 Y 0.28 E 0.11 V 0.02 M 0.01 HN Overlap>> 1.E67 1.E67 C Shift Assignments>> C :: 178.069(D) CA :: 60.677(D) CB :: 37.337(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 :: 8.064(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 :: 120.207(D) Ave N Shift Values>> N :: 120.52(4.2) 1.S10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 1 C Shift Assignments>> C :: 177.347(D) CA :: 61.167(D) CB :: 62.309(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.233(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 :: 114.765(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.49 K 0.45 I 0.04 C Shift Assignments>> C :: 178.431(D) CA :: 57.331(D) CB :: 40.912(D) CD2 :: 24.592(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 :: 7.868(D) HD21 :: 0.951(D) HD22 :: 0.951(D) HD23 :: 0.951(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 :: 123.501(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.22 K 0.16 R 0.15 Q 0.14 E 0.13 H 0.11 L 0.04 M 0.01 C Shift Assignments>> C :: 179.867(D) CA :: 59.160(D) CB :: 28.145(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 :: 7.994(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 :: 120.383(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 E 0.18 Q 0.17 H 0.15 R 0.13 I 0.08 M 0.03 L 0.01 V 0.01 HN Overlap>> 1.L86 1.L86 C Shift Assignments>> C :: 179.093(D) CA :: 58.292(D) CB :: 29.037(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 :: 7.979(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 :: 119.805(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.L14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.46 L 0.44 I 0.07 R 0.01 C Shift Assignments>> C :: 178.342(D) CA :: 57.521(D) CB :: 40.887(D) CD2 :: 25.080(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 :: 7.805(D) HD21 :: 0.827(D) HD22 :: 0.827(D) HD23 :: 0.827(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 :: 120.321(D) Ave N Shift Values>> N :: 121.86(3.9) 1.R15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.29 K 0.16 E 0.14 Q 0.12 H 0.11 R 0.09 V 0.02 M 0.01 P 0.01 L 0.01 HN Overlap>> 1.I34 1.I34 C Shift Assignments>> C :: 178.965(D) CA :: 59.945(D) CB :: 28.759(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 :: 8.152(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 :: 118.522(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.E16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 I 0.19 E 0.16 Q 0.15 H 0.12 R 0.1 L 0.02 M 0.01 V 0.01 C Shift Assignments>> C :: 179.194(D) CA :: 59.113(D) CB :: 28.571(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 :: 7.641(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 :: 120.657(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.K87 1.K87 C Shift Assignments>> C :: 178.433(D) CA :: 64.452(D) CB :: 37.197(D) CD1 :: 14.043(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 :: 7.932(D) HD11 :: 0.789(D) HD12 :: 0.789(D) HD13 :: 0.789(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 :: 120.976(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.47 K 0.36 I 0.14 C Shift Assignments>> C :: 177.847(D) CA :: 57.543(D) CB :: 40.548(D) CD2 :: 25.382(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 :: 8.305(D) HD21 :: 0.918(D) HD22 :: 0.918(D) HD23 :: 0.918(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.492(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.2 K 0.18 E 0.15 Q 0.15 H 0.12 R 0.11 L 0.02 M 0.01 V 0.01 HN Overlap>> 1.R91 1.Q57 1.R91 1.Q57 C Shift Assignments>> C :: 179.657(D) CA :: 59.155(D) CB :: 28.456(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 :: 7.721(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 :: 118.426(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.2 H 0.16 Q 0.16 K 0.16 R 0.15 I 0.06 M 0.04 V 0.01 C Shift Assignments>> C :: 179.063(D) CA :: 58.417(D) CB :: 29.606(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 :: 7.447(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 :: 118.133(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.L21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.39 L 0.39 I 0.14 R 0.06 C Shift Assignments>> C :: 176.879(D) CA :: 57.078(D) CB :: 41.007(D) CD2 :: 26.215(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 :: 8.250(D) HD21 :: 0.846(D) HD22 :: 0.846(D) HD23 :: 0.846(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.965(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 E 0.18 Q 0.17 H 0.15 R 0.12 I 0.09 M 0.02 L 0.01 C Shift Assignments>> C :: 178.539(D) CA :: 58.375(D) CB :: 28.928(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 :: 8.044(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 :: 114.760(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.2 H 0.18 Q 0.18 R 0.17 K 0.15 M 0.05 I 0.03 V 0.01 C Shift Assignments>> C :: 176.853(D) CA :: 57.523(D) CB :: 29.709(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 :: 7.256(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 :: 116.922(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.74 D 0.17 L 0.03 Y 0.03 C Shift Assignments>> CA :: 51.114(D) CB :: 38.899(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 :: 7.549(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 :: 114.294(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.46 V 0.25 P 0.2 E 0.01 R 0.01 H 0.01 K 0.01 C Shift Assignments>> C :: 175.659(D) CA :: 63.248(D) CB :: 29.683(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.S26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.359(D) CA :: 56.491(D) CB :: 65.046(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.246(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 :: 113.473(D) Ave N Shift Values>> N :: 116.28(3.52) 1.E27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.28 E 0.15 K 0.13 H 0.11 R 0.1 Q 0.1 V 0.06 M 0.02 P 0.01 C Shift Assignments>> C :: 177.816(D) CA :: 60.413(D) CB :: 29.328(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 :: 8.987(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.099(D) Ave N Shift Values>> N :: 120.67(3.48) 1.K28 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 K 0.16 E 0.15 H 0.14 M 0.13 V 0.12 Q 0.07 I 0.01 C Shift Assignments>> C :: 179.147(D) CA :: 59.000(D) CB :: 31.558(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.261(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 :: 117.594(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 E 0.19 Q 0.18 H 0.16 R 0.14 I 0.05 M 0.03 L 0.01 HN Overlap>> 1.Q43 1.Q43 C Shift Assignments>> C :: 178.660(D) CA :: 57.859(D) CB :: 29.213(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 :: 7.571(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.257(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.500(D) CA :: 65.658(D) CB :: 36.945(D) CD1 :: 13.175(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 :: 8.282(D) HD11 :: 0.801(D) HD12 :: 0.801(D) HD13 :: 0.801(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 :: 122.452(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 177.683(D) CA :: 67.474(D) CB :: 30.500(D) CG2 :: 23.027(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 :: 8.112(D) HG21 :: 1.009(D) HG22 :: 1.009(D) HG23 :: 1.009(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 :: 120.104(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 I 0.17 E 0.16 Q 0.16 H 0.13 R 0.1 L 0.02 M 0.02 V 0.01 C Shift Assignments>> C :: 179.546(D) CA :: 59.030(D) CB :: 28.627(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 :: 7.909(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.117(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.66 A 0.29 I 0.03 HN Overlap>> 1.L7 1.L7 C Shift Assignments>> C :: 178.566(D) CA :: 55.030(D) CB :: 17.201(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.111(D) HB1 :: 1.487(D) HB2 :: 1.487(D) HB3 :: 1.487(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.377(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.R15 1.R15 C Shift Assignments>> C :: 177.665(D) CA :: 64.998(D) CB :: 35.862(D) CD1 :: 12.994(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 :: 8.222(D) HD11 :: 0.713(D) HD12 :: 0.713(D) HD13 :: 0.713(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 :: 118.526(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.29 K 0.17 E 0.14 Q 0.13 H 0.11 R 0.08 L 0.01 V 0.01 M 0.01 P 0.01 C Shift Assignments>> C :: 177.814(D) CA :: 59.727(D) CB :: 28.489(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 :: 8.572(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 :: 120.413(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.A36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.5 A 0.47 I 0.02 HN Overlap>> 1.L79 1.L79 C Shift Assignments>> C :: 181.073(D) CA :: 54.454(D) CB :: 17.779(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.828(D) HB1 :: 1.504(D) HB2 :: 1.504(D) HB3 :: 1.504(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.751(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.001(D) CA :: 65.598(D) CB :: 37.184(D) CD1 :: 14.249(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.513(D) HD11 :: 0.816(D) HD12 :: 0.816(D) HD13 :: 0.816(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 :: 122.671(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 177.776(D) CA :: 67.638(D) CB :: 30.235(D) CG2 :: 23.484(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 :: 8.381(D) HG21 :: 1.053(D) HG22 :: 1.053(D) HG23 :: 1.053(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 :: 121.009(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.18 I 0.17 Q 0.16 E 0.15 R 0.13 H 0.12 L 0.03 M 0.01 C Shift Assignments>> C :: 179.515(D) CA :: 58.851(D) CB :: 28.379(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 :: 8.118(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 :: 117.941(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.38 D 0.24 L 0.18 N 0.09 I 0.07 K 0.02 HN Overlap>> 1.D88 1.D88 1.E94 1.E53 1.E94 1.E53 C Shift Assignments>> C :: 176.940(D) CA :: 56.664(D) CB :: 39.886(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 :: 8.011(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.577(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.44 M 0.18 Y 0.12 K 0.08 Q 0.05 I 0.03 N 0.03 V 0.01 C Shift Assignments>> C :: 177.966(D) CA :: 56.696(D) CB :: 36.024(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 :: 9.408(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 :: 122.852(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.68 A 0.27 I 0.04 C Shift Assignments>> C :: 180.635(D) CA :: 55.174(D) CB :: 17.225(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.452(D) HB1 :: 1.588(D) HB2 :: 1.588(D) HB3 :: 1.588(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.906(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.22 Q 0.16 K 0.13 E 0.11 I 0.11 H 0.11 L 0.1 M 0.01 HN Overlap>> 1.Q29 1.Q29 C Shift Assignments>> C :: 179.489(D) CA :: 57.990(D) CB :: 27.767(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 :: 7.592(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.267(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.I58 1.I58 C Shift Assignments>> C :: 177.775(D) CA :: 65.760(D) CB :: 36.835(D) CD1 :: 12.977(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 :: 8.531(D) HD11 :: 0.796(D) HD12 :: 0.796(D) HD13 :: 0.796(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 :: 123.948(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.72 V 0.15 R 0.08 P 0.02 HN Overlap>> 1.R63 1.R63 C Shift Assignments>> C :: 177.644(D) CB :: 30.549(D) CG2 :: 24.218(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 :: 8.398(D) HG21 :: 1.115(D) HG22 :: 1.115(D) HG23 :: 1.115(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 :: 119.759(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 Q 0.17 E 0.15 R 0.13 H 0.13 I 0.13 L 0.04 M 0.01 C Shift Assignments>> C :: 178.853(D) CA :: 58.452(D) CB :: 28.363(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 :: 7.652(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 :: 118.940(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.61 A 0.35 I 0.02 C Shift Assignments>> C :: 179.824(D) CA :: 54.671(D) CB :: 17.255(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.032(D) HB1 :: 1.546(D) HB2 :: 1.546(D) HB3 :: 1.546(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.131(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.274(D) CA :: 65.013(D) CB :: 36.520(D) CD1 :: 13.788(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 :: 8.348(D) HD11 :: 0.747(D) HD12 :: 0.747(D) HD13 :: 0.747(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 :: 118.858(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.26 K 0.17 E 0.15 Q 0.13 H 0.11 R 0.09 V 0.01 M 0.01 L 0.01 C Shift Assignments>> C :: 178.584(D) CA :: 59.719(D) CB :: 28.694(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 :: 8.384(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 :: 120.447(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.A50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.59 A 0.38 I 0.02 C Shift Assignments>> C :: 180.473(D) CA :: 54.546(D) CB :: 17.304(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.637(D) HB1 :: 1.489(D) HB2 :: 1.489(D) HB3 :: 1.489(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.896(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.031(D) CA :: 64.961(D) CB :: 37.366(D) CD1 :: 14.256(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 :: 7.972(D) HD11 :: 0.809(D) HD12 :: 0.809(D) HD13 :: 0.809(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 :: 120.701(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 179.285(D) CA :: 66.651(D) CB :: 30.863(D) CG2 :: 22.994(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 :: 8.532(D) HG21 :: 1.111(D) HG22 :: 1.111(D) HG23 :: 1.111(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 :: 121.203(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.19 K 0.18 Q 0.15 E 0.15 R 0.13 H 0.12 L 0.03 M 0.01 HN Overlap>> 1.D88 1.N40 1.E94 1.D88 1.N40 1.E94 C Shift Assignments>> C :: 179.401(D) CA :: 59.046(D) CB :: 28.351(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 :: 7.972(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 :: 120.527(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.38 N 0.22 D 0.13 E 0.08 I 0.07 L 0.06 M 0.03 C Shift Assignments>> C :: 177.471(D) CA :: 56.116(D) CB :: 38.330(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 :: 8.158(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 :: 119.945(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.32 E 0.26 N 0.17 M 0.07 I 0.06 D 0.05 L 0.02 K 0.01 C Shift Assignments>> C :: 177.317(D) CA :: 56.230(D) CB :: 37.518(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 :: 8.950(D) Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.428(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.69 A 0.27 I 0.03 C Shift Assignments>> C :: 180.564(D) CA :: 54.936(D) CB :: 16.891(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.960(D) HB1 :: 1.607(D) HB2 :: 1.607(D) HB3 :: 1.607(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.359(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Q57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 Q 0.18 E 0.15 H 0.13 R 0.13 I 0.1 L 0.04 M 0.02 HN Overlap>> 1.E19 1.R91 1.E19 1.R91 C Shift Assignments>> C :: 179.466(D) CA :: 58.164(D) CB :: 28.395(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 :: 7.754(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.376(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 HN Overlap>> 1.I44 1.I44 C Shift Assignments>> C :: 177.455(D) CA :: 65.825(D) CB :: 37.057(D) CD1 :: 12.979(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 :: 8.481(D) HD11 :: 0.812(D) HD12 :: 0.812(D) HD13 :: 0.812(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 :: 123.947(D) Ave N Shift Values>> N :: 121.46(4.28) 1.V59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.86 P 0.13 HN Overlap>> 1.Q85 1.Q85 C Shift Assignments>> C :: 177.630(D) CA :: 67.069(D) CB :: 30.541(D) CG2 :: 24.611(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 :: 7.956(D) HG21 :: 1.091(D) HG22 :: 1.091(D) HG23 :: 1.091(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 :: 118.619(D) Ave N Shift Values>> N :: 121.14(4.54) 1.E60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.21 Q 0.19 E 0.17 H 0.15 R 0.11 I 0.09 L 0.03 M 0.02 C Shift Assignments>> C :: 178.669(D) CA :: 58.089(D) CB :: 28.621(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 :: 7.481(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 :: 117.999(D) Ave N Shift Values>> N :: 120.67(3.48) 1.N61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.35 D 0.25 N 0.16 L 0.15 I 0.05 C Shift Assignments>> C :: 176.825(D) CA :: 56.168(D) CB :: 39.512(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 :: 7.847(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 :: 123.038(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.46 Y 0.15 M 0.14 K 0.07 I 0.05 Q 0.03 N 0.02 V 0.01 C Shift Assignments>> C :: 177.775(D) CA :: 57.141(D) CB :: 36.240(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 :: 8.822(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 :: 121.786(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.37 Q 0.12 K 0.12 E 0.11 H 0.09 R 0.06 L 0.05 P 0.02 HN Overlap>> 1.V45 1.V45 C Shift Assignments>> C :: 178.189(D) CA :: 59.643(D) CB :: 27.786(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 :: 8.398(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 :: 119.759(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.A64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.59 A 0.37 I 0.03 C Shift Assignments>> C :: 180.193(D) CA :: 54.911(D) CB :: 17.637(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.672(D) HB1 :: 1.636(D) HB2 :: 1.636(D) HB3 :: 1.636(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.214(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 177.885(D) CA :: 65.505(D) CB :: 37.292(D) CD1 :: 13.054(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 :: 8.368(D) HD11 :: 0.750(D) HD12 :: 0.750(D) HD13 :: 0.750(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 :: 121.311(D) Ave N Shift Values>> N :: 121.46(4.28) 1.I66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.183(D) CA :: 65.648(D) CB :: 36.867(D) CD1 :: 14.947(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 :: 8.329(D) HD11 :: 0.895(D) HD12 :: 0.895(D) HD13 :: 0.895(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 :: 120.801(D) Ave N Shift Values>> N :: 121.46(4.28) 1.E67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.2 K 0.18 E 0.15 Q 0.15 H 0.12 R 0.12 L 0.02 M 0.01 HN Overlap>> 1.Y9 1.Y9 C Shift Assignments>> C :: 180.068(D) CA :: 59.153(D) CB :: 28.420(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 :: 8.148(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 :: 120.271(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.58 A 0.38 I 0.02 C Shift Assignments>> C :: 179.637(D) CA :: 54.583(D) CB :: 17.372(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.123(D) HB1 :: 1.611(D) HB2 :: 1.611(D) HB3 :: 1.611(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.355(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.88 K 0.07 A 0.03 I 0.01 C Shift Assignments>> C :: 179.069(D) CA :: 56.953(D) CB :: 40.099(D) CD2 :: 22.809(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 :: 8.231(D) HD21 :: 0.695(D) HD22 :: 0.695(D) HD23 :: 0.695(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 :: 117.778(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 I 0.18 E 0.16 Q 0.15 H 0.12 R 0.11 L 0.02 M 0.01 V 0.01 C Shift Assignments>> C :: 179.526(D) CA :: 59.071(D) CB :: 28.526(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 :: 8.259(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 :: 120.345(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.49 A 0.49 I 0.01 C Shift Assignments>> C :: 179.763(D) CA :: 54.082(D) CB :: 17.502(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.684(D) HB1 :: 1.547(D) HB2 :: 1.547(D) HB3 :: 1.547(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.842(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 176.613(D) CA :: 61.863(D) CB :: 37.508(D) CD1 :: 14.135(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 :: 7.609(D) HD11 :: 0.743(D) HD12 :: 0.743(D) HD13 :: 0.743(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 :: 114.454(D) Ave N Shift Values>> N :: 121.46(4.28) 1.G73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.89 L 0.08 C Shift Assignments>> C :: 174.558(D) CA :: 45.453(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.618(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.222(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.97 K 0.02 C Shift Assignments>> C :: 173.918(D) CA :: 61.970(D) CB :: 31.882(D) CG2 :: 22.600(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 :: 7.482(D) HG21 :: 0.963(D) HG22 :: 0.963(D) HG23 :: 0.963(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 :: 121.088(D) Ave N Shift Values>> N :: 121.14(4.54) 1.D75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.33 R 0.25 D 0.17 K 0.14 Y 0.04 G 0.01 N 0.01 C Shift Assignments>> C :: 176.950(D) CA :: 55.146(D) CB :: 42.761(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 :: 8.055(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.550(D) Ave N Shift Values>> N :: 120.65(3.86) 1.Q76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.18 R 0.17 K 0.16 Q 0.15 E 0.13 H 0.11 L 0.05 M 0.01 C Shift Assignments>> C :: 177.832(D) CA :: 58.781(D) CB :: 28.043(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 :: 8.566(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 :: 125.203(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.2 R 0.19 H 0.17 Q 0.11 K 0.1 M 0.08 V 0.08 I 0.03 C Shift Assignments>> C :: 179.792(D) CA :: 59.000(D) CB :: 30.779(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.500(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 :: 119.675(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 178.574(D) CA :: 62.966(D) CB :: 37.187(D) CD1 :: 12.809(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 :: 7.357(D) HD11 :: 0.902(D) HD12 :: 0.902(D) HD13 :: 0.902(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 :: 119.805(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.56 K 0.41 I 0.02 HN Overlap>> 1.A36 1.A36 C Shift Assignments>> C :: 178.672(D) CA :: 57.205(D) CB :: 40.910(D) CD2 :: 24.029(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 :: 7.815(D) HD21 :: 0.834(D) HD22 :: 0.834(D) HD23 :: 0.834(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 :: 120.774(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.2 K 0.19 E 0.16 Q 0.15 H 0.12 R 0.1 L 0.02 M 0.01 V 0.01 C Shift Assignments>> C :: 179.539(D) CA :: 59.224(D) CB :: 28.605(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 :: 8.290(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 :: 118.392(D) Ave N Shift Values>> N :: 120.67(3.48) 1.E81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.19 I 0.17 Q 0.16 E 0.15 H 0.12 R 0.12 L 0.03 M 0.01 C Shift Assignments>> C :: 179.034(D) CA :: 58.920(D) CB :: 28.436(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 :: 7.460(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.690(D) Ave N Shift Values>> N :: 120.67(3.48) 1.M82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.23 V 0.18 Q 0.16 M 0.15 R 0.1 H 0.08 E 0.05 C Shift Assignments>> C :: 178.885(D) CA :: 59.082(D) CB :: 33.082(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 :: 7.955(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 :: 118.870(D) Ave N Shift Values>> N :: 120.09(3.57) 1.K83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.25 R 0.15 K 0.13 E 0.12 H 0.11 M 0.09 Q 0.05 P 0.03 I 0.02 C Shift Assignments>> C :: 179.661(D) CA :: 59.993(D) CB :: 31.602(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.485(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 :: 118.634(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 E 0.17 H 0.15 K 0.13 V 0.13 M 0.1 Q 0.08 I 0.02 C Shift Assignments>> C :: 178.746(D) CA :: 59.311(D) CB :: 31.264(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 :: 7.894(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.358(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 Q 0.18 K 0.17 E 0.13 H 0.12 I 0.1 L 0.07 M 0.01 HN Overlap>> 1.V59 1.V59 C Shift Assignments>> C :: 179.865(D) CA :: 57.980(D) CB :: 28.065(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 :: 7.882(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.637(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.6 K 0.37 I 0.01 HN Overlap>> 1.R13 1.R13 C Shift Assignments>> C :: 178.511(D) CA :: 57.070(D) CB :: 40.999(D) CD2 :: 23.642(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 :: 7.957(D) HD21 :: 0.903(D) HD22 :: 0.903(D) HD23 :: 0.903(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 :: 119.808(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K87 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.18 E 0.17 H 0.15 K 0.13 V 0.11 M 0.1 Q 0.08 I 0.02 HN Overlap>> 1.I17 1.R95 1.I17 1.R95 C Shift Assignments>> C :: 179.285(D) CA :: 59.108(D) CB :: 31.237(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 :: 7.942(D) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.919(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.4 D 0.22 L 0.15 N 0.1 I 0.07 K 0.01 HN Overlap>> 1.N40 1.E94 1.E53 1.N40 1.E94 1.E53 C Shift Assignments>> C :: 179.113(D) CA :: 56.659(D) CB :: 39.651(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 :: 7.972(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 :: 120.527(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.51 L 0.39 R 0.05 I 0.03 C Shift Assignments>> C :: 178.924(D) CA :: 57.486(D) CB :: 41.757(D) CD2 :: 24.979(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 :: 8.149(D) HD21 :: 0.851(D) HD22 :: 0.851(D) HD23 :: 0.851(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 :: 123.432(D) Ave N Shift Values>> N :: 121.86(3.9) 1.K90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.19 E 0.17 H 0.15 K 0.13 M 0.11 V 0.1 Q 0.08 I 0.02 C Shift Assignments>> C :: 178.835(D) CA :: 58.994(D) CB :: 31.206(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.282(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 :: 119.053(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R91 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 E 0.19 Q 0.18 H 0.16 R 0.13 I 0.06 M 0.03 L 0.01 HN Overlap>> 1.E19 1.E19 1.Q57 1.Q57 C Shift Assignments>> C :: 178.425(D) CA :: 58.125(D) CB :: 29.153(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 :: 7.759(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 :: 118.440(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.S92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 1 C Shift Assignments>> C :: 175.878(D) CA :: 60.078(D) CB :: 63.006(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.876(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 :: 114.793(D) Ave N Shift Values>> N :: 116.28(3.52) 1.L93 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.28 D 0.27 K 0.22 Y 0.12 N 0.04 R 0.03 I 0.01 C Shift Assignments>> C :: 177.827(D) CA :: 55.600(D) CB :: 41.409(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 :: 7.763(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 :: 122.152(D) Ave N Shift Values>> N :: 121.86(3.9) 1.E94 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.2 K 0.19 H 0.18 E 0.17 R 0.15 M 0.05 I 0.02 L 0.01 HN Overlap>> 1.D88 1.N40 1.D88 1.N40 1.E53 1.E53 C Shift Assignments>> C :: 176.506(D) CA :: 56.621(D) CB :: 29.325(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 :: 7.906(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 :: 120.595(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R95 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.22 R 0.2 Q 0.17 E 0.16 M 0.11 K 0.08 HN Overlap>> 1.K87 1.K87 C Shift Assignments>> C :: 175.958(D) CA :: 55.558(D) CB :: 30.334(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 :: 8.002(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 :: 120.826(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.G96 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.91 L 0.07 C Shift Assignments>> CA :: 45.912(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.926(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.612(D) Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 4 #Clerical: 92 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 92 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 96 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 297 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 199 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 0 #Duplicate: 91 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G5 C = 176.312(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.9397e-01 1.G5 CA = 46.573(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.6141e-01 1.G5 H = 8.523(D), Expected = 8.33, Std = 0.6500, ChiSquare = 7.6653e-01 1.G5 N = 109.713(D), Expected = 109.67, Std = 3.8700, ChiSquare = 9.9113e-01 1.D6 C = 179.194(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.1036e-01 1.D6 CA = 56.442(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.8811e-01 1.D6 CB = 39.568(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.1801e-01 1.D6 H = 8.063(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.7021e-01 1.D6 N = 122.961(D), Expected = 120.65, Std = 3.8600, ChiSquare = 5.4937e-01 1.L7 C = 178.930(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.2719e-01 1.L7 CA = 57.720(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.2417e-01 1.L7 CB = 40.927(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.6195e-01 1.L7 CD2 = 24.869(D), Expected = 24.05, Std = 1.7000, ChiSquare = 6.2997e-01 1.L7 H = 8.094(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.3427e-01 1.L7 HD21 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L7 HD22 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L7 HD23 = 0.858(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.5894e-01 1.L7 N = 122.354(D), Expected = 121.86, Std = 3.9000, ChiSquare = 8.9920e-01 1.K8 C = 178.912(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.5596e-01 1.K8 CA = 59.436(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.5848e-01 1.K8 CB = 31.294(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.0066e-01 1.K8 H = 8.040(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.0259e-01 1.K8 N = 119.542(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.8916e-01 1.Y9 C = 178.069(D), Expected = 175.40, Std = 1.9900, ChiSquare = 1.7985e-01 1.Y9 CA = 60.677(D), Expected = 58.13, Std = 2.5100, ChiSquare = 3.1023e-01 1.Y9 CB = 37.337(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.5859e-01 1.Y9 H = 8.064(D), Expected = 8.32, Std = 0.7300, ChiSquare = 7.2582e-01 1.Y9 N = 120.207(D), Expected = 120.52, Std = 4.2000, ChiSquare = 9.4059e-01 1.S10 C = 177.347(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.1286e-01 1.S10 CA = 61.167(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.3716e-01 1.S10 CB = 62.309(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.1373e-01 1.S10 H = 8.233(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.3651e-01 1.S10 N = 114.765(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.6691e-01 1.L11 C = 178.431(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.6675e-01 1.L11 CA = 57.331(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.2181e-01 1.L11 CB = 40.912(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.5711e-01 1.L11 CD2 = 24.592(D), Expected = 24.05, Std = 1.7000, ChiSquare = 7.4986e-01 1.L11 H = 7.868(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7758e-01 1.L11 HD21 = 0.951(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4602e-01 1.L11 HD22 = 0.951(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4602e-01 1.L11 HD23 = 0.951(D), Expected = 0.73, Std = 0.2900, ChiSquare = 4.4602e-01 1.L11 N = 123.501(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.7392e-01 1.E12 C = 179.867(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.2431e-01 1.E12 CA = 59.160(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.7865e-01 1.E12 CB = 28.145(D), Expected = 30.01, Std = 1.7200, ChiSquare = 2.7823e-01 1.E12 H = 7.994(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.6902e-01 1.E12 N = 120.383(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.3427e-01 1.R13 C = 179.093(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.8628e-01 1.R13 CA = 58.292(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.0998e-01 1.R13 CB = 29.037(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.6349e-01 1.R13 H = 7.979(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.6875e-01 1.R13 N = 119.805(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.8687e-01 1.L14 C = 178.342(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.9472e-01 1.L14 CA = 57.521(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.7213e-01 1.L14 CB = 40.887(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.4910e-01 1.L14 CD2 = 25.080(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.4459e-01 1.L14 H = 7.805(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.1321e-01 1.L14 HD21 = 0.827(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3802e-01 1.L14 HD22 = 0.827(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3802e-01 1.L14 HD23 = 0.827(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.3802e-01 1.L14 N = 120.321(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.9313e-01 1.R15 C = 178.965(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.0817e-01 1.R15 CA = 59.945(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.6930e-01 1.R15 CB = 28.759(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.8885e-01 1.R15 H = 8.152(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.8529e-01 1.R15 N = 118.522(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.3590e-01 1.E16 C = 179.194(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.3334e-01 1.E16 CA = 59.113(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.9095e-01 1.E16 CB = 28.571(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.0280e-01 1.E16 H = 7.641(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.4289e-01 1.E16 N = 120.657(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.9702e-01 1.I17 C = 178.433(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.7852e-01 1.I17 CA = 64.452(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.8894e-01 1.I17 CB = 37.197(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.7807e-01 1.I17 CD1 = 14.043(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1357e-01 1.I17 H = 7.932(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.0882e-01 1.I17 HD11 = 0.789(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0702e-01 1.I17 HD12 = 0.789(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0702e-01 1.I17 HD13 = 0.789(D), Expected = 0.68, Std = 0.2900, ChiSquare = 7.0702e-01 1.I17 N = 120.976(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.0996e-01 1.L18 C = 177.847(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.6514e-01 1.L18 CA = 57.543(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.6662e-01 1.L18 CB = 40.548(D), Expected = 42.31, Std = 1.8800, ChiSquare = 3.4864e-01 1.L18 CD2 = 25.382(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.3332e-01 1.L18 H = 8.305(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.0814e-01 1.L18 HD21 = 0.918(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.1681e-01 1.L18 HD22 = 0.918(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.1681e-01 1.L18 HD23 = 0.918(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.1681e-01 1.L18 N = 121.492(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.2482e-01 1.E19 C = 179.657(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.5294e-01 1.E19 CA = 59.155(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.7995e-01 1.E19 CB = 28.456(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.6627e-01 1.E19 H = 7.721(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.0198e-01 1.E19 N = 118.426(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.1904e-01 1.R20 C = 179.063(D), Expected = 176.41, Std = 2.0300, ChiSquare = 1.9125e-01 1.R20 CA = 58.417(D), Expected = 56.77, Std = 2.3100, ChiSquare = 4.7585e-01 1.R20 CB = 29.606(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.4996e-01 1.R20 H = 7.447(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.9360e-01 1.R20 N = 118.133(D), Expected = 120.80, Std = 3.6800, ChiSquare = 4.6862e-01 1.L21 C = 176.879(D), Expected = 176.99, Std = 1.9800, ChiSquare = 9.5529e-01 1.L21 CA = 57.078(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.9366e-01 1.L21 CB = 41.007(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8826e-01 1.L21 CD2 = 26.215(D), Expected = 24.05, Std = 1.7000, ChiSquare = 2.0283e-01 1.L21 H = 8.250(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.7545e-01 1.L21 HD21 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L21 HD22 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L21 HD23 = 0.846(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.8916e-01 1.L21 N = 121.965(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7852e-01 1.E22 C = 178.539(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.9205e-01 1.E22 CA = 58.375(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.1371e-01 1.E22 CB = 28.928(D), Expected = 30.01, Std = 1.7200, ChiSquare = 5.2930e-01 1.E22 H = 8.044(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.2786e-01 1.E22 N = 114.760(D), Expected = 120.67, Std = 3.4800, ChiSquare = 8.9456e-02 1.E23 C = 176.853(D), Expected = 176.87, Std = 1.9500, ChiSquare = 9.9304e-01 1.E23 CA = 57.523(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.2262e-01 1.E23 CB = 29.709(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.6108e-01 1.E23 H = 7.256(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.8708e-02 1.E23 N = 116.922(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.8148e-01 1.N24 CA = 51.114(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.9690e-01 1.N24 CB = 38.899(D), Expected = 38.69, Std = 1.6900, ChiSquare = 9.0158e-01 1.N24 H = 7.549(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.0928e-01 1.N24 N = 114.294(D), Expected = 118.93, Std = 4.0300, ChiSquare = 2.4999e-01 1.P25 C = 175.659(D), Expected = 176.75, Std = 1.5100, ChiSquare = 4.6998e-01 1.P25 CA = 63.248(D), Expected = 63.33, Std = 1.5200, ChiSquare = 9.5698e-01 1.P25 CB = 29.683(D), Expected = 31.85, Std = 1.1800, ChiSquare = 6.6293e-02 1.S26 C = 174.359(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.7939e-01 1.S26 CA = 56.491(D), Expected = 58.72, Std = 2.0700, ChiSquare = 2.8156e-01 1.S26 CB = 65.046(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.9985e-01 1.S26 H = 7.246(D), Expected = 8.28, Std = 0.5900, ChiSquare = 7.9681e-02 1.S26 N = 113.473(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.2519e-01 1.E27 C = 177.816(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.2759e-01 1.E27 CA = 60.413(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.3890e-01 1.E27 CB = 29.328(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.9173e-01 1.E27 H = 8.987(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.6547e-01 1.E27 N = 123.099(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.8518e-01 1.K28 C = 179.147(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.1002e-01 1.K28 CA = 59.000(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.5143e-01 1.K28 CB = 31.558(D), Expected = 32.79, Std = 1.7800, ChiSquare = 4.8885e-01 1.K28 H = 8.261(D), Expected = 8.19, Std = 0.6000, ChiSquare = 9.0580e-01 1.K28 N = 117.594(D), Expected = 121.05, Std = 3.7700, ChiSquare = 3.5929e-01 1.Q29 C = 178.660(D), Expected = 176.31, Std = 1.9500, ChiSquare = 2.2815e-01 1.Q29 CA = 57.859(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.4695e-01 1.Q29 CB = 29.213(D), Expected = 29.19, Std = 1.8200, ChiSquare = 9.8992e-01 1.Q29 H = 7.571(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.7133e-01 1.Q29 N = 118.257(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.5011e-01 1.I30 C = 177.500(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.9013e-01 1.I30 CA = 65.658(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3093e-01 1.I30 CB = 36.945(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.0419e-01 1.I30 CD1 = 13.175(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.7864e-01 1.I30 H = 8.282(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.9765e-01 1.I30 HD11 = 0.801(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7650e-01 1.I30 HD12 = 0.801(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7650e-01 1.I30 HD13 = 0.801(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.7650e-01 1.I30 N = 122.452(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.1671e-01 1.V31 C = 177.683(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.7757e-01 1.V31 CA = 67.474(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.1394e-02 1.V31 CB = 30.500(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.1283e-01 1.V31 CG2 = 23.027(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.5734e-01 1.V31 H = 8.112(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.9049e-01 1.V31 HG21 = 1.009(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5541e-01 1.V31 HG22 = 1.009(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5541e-01 1.V31 HG23 = 1.009(D), Expected = 0.80, Std = 0.2800, ChiSquare = 4.5541e-01 1.V31 N = 120.104(D), Expected = 121.14, Std = 4.5400, ChiSquare = 8.1950e-01 1.E32 C = 179.546(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.6997e-01 1.E32 CA = 59.030(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.1325e-01 1.E32 CB = 28.627(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.2136e-01 1.E32 H = 7.909(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.7550e-01 1.E32 N = 119.117(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.5541e-01 1.A33 C = 178.566(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.9817e-01 1.A33 CA = 55.030(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.3981e-01 1.A33 CB = 17.201(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.2290e-01 1.A33 H = 8.111(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.8208e-01 1.A33 HB1 = 1.487(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9825e-01 1.A33 HB2 = 1.487(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9825e-01 1.A33 HB3 = 1.487(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9825e-01 1.A33 N = 122.377(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.0959e-01 1.I34 C = 177.665(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.4450e-01 1.I34 CA = 64.998(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.0617e-01 1.I34 CB = 35.862(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.7059e-01 1.I34 CD1 = 12.994(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.9403e-01 1.I34 H = 8.222(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.3203e-01 1.I34 HD11 = 0.713(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0940e-01 1.I34 HD12 = 0.713(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0940e-01 1.I34 HD13 = 0.713(D), Expected = 0.68, Std = 0.2900, ChiSquare = 9.0940e-01 1.I34 N = 118.526(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.9302e-01 1.R35 C = 177.814(D), Expected = 176.41, Std = 2.0300, ChiSquare = 4.8917e-01 1.R35 CA = 59.727(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0051e-01 1.R35 CB = 28.489(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.2697e-01 1.R35 H = 8.572(D), Expected = 8.24, Std = 0.6100, ChiSquare = 5.8626e-01 1.R35 N = 120.413(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.1625e-01 1.A36 C = 181.073(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.1763e-01 1.A36 CA = 54.454(D), Expected = 53.14, Std = 1.9800, ChiSquare = 5.0692e-01 1.A36 CB = 17.779(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.0115e-01 1.A36 H = 7.828(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.3526e-01 1.A36 HB1 = 1.504(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5364e-01 1.A36 HB2 = 1.504(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5364e-01 1.A36 HB3 = 1.504(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.5364e-01 1.A36 N = 120.751(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.8375e-01 1.I37 C = 177.001(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.4885e-01 1.I37 CA = 65.598(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3673e-01 1.I37 CB = 37.184(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.7409e-01 1.I37 CD1 = 14.249(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.2384e-01 1.I37 H = 8.513(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.3186e-01 1.I37 HD11 = 0.816(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.3909e-01 1.I37 HD12 = 0.816(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.3909e-01 1.I37 HD13 = 0.816(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.3909e-01 1.I37 N = 122.671(D), Expected = 121.46, Std = 4.2800, ChiSquare = 7.7722e-01 1.V38 C = 177.776(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.5649e-01 1.V38 CA = 67.638(D), Expected = 62.49, Std = 2.8600, ChiSquare = 7.1861e-02 1.V38 CB = 30.235(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.6336e-01 1.V38 CG2 = 23.484(D), Expected = 21.26, Std = 1.5600, ChiSquare = 1.5397e-01 1.V38 H = 8.381(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.9196e-01 1.V38 HG21 = 1.053(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.6622e-01 1.V38 HG22 = 1.053(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.6622e-01 1.V38 HG23 = 1.053(D), Expected = 0.80, Std = 0.2800, ChiSquare = 3.6622e-01 1.V38 N = 121.009(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.7698e-01 1.E39 C = 179.515(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.7497e-01 1.E39 CA = 58.851(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.6384e-01 1.E39 CB = 28.379(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.4300e-01 1.E39 H = 8.118(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.1935e-01 1.E39 N = 117.941(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.3293e-01 1.N40 C = 176.940(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.5084e-01 1.N40 CA = 56.664(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.6572e-02 1.N40 CB = 39.886(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.7914e-01 1.N40 H = 8.011(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.0152e-01 1.N40 N = 120.577(D), Expected = 118.93, Std = 4.0300, ChiSquare = 6.8277e-01 1.N41 C = 177.966(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.3203e-01 1.N41 CA = 56.696(D), Expected = 53.54, Std = 1.8800, ChiSquare = 9.3206e-02 1.N41 CB = 36.024(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.1468e-01 1.N41 H = 9.408(D), Expected = 8.34, Std = 0.6300, ChiSquare = 9.0030e-02 1.N41 N = 122.852(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.3045e-01 1.A42 C = 180.635(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.7410e-01 1.A42 CA = 55.174(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.0429e-01 1.A42 CB = 17.225(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.2936e-01 1.A42 H = 8.452(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.7449e-01 1.A42 HB1 = 1.588(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5999e-01 1.A42 HB2 = 1.588(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5999e-01 1.A42 HB3 = 1.588(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.5999e-01 1.A42 N = 121.906(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.0840e-01 1.Q43 C = 179.489(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.0305e-01 1.Q43 CA = 57.990(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.0698e-01 1.Q43 CB = 27.767(D), Expected = 29.19, Std = 1.8200, ChiSquare = 4.3429e-01 1.Q43 H = 7.592(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.8714e-01 1.Q43 N = 118.267(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.5211e-01 1.I44 C = 177.775(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.1605e-01 1.I44 CA = 65.760(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.2150e-01 1.I44 CB = 36.835(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.7421e-01 1.I44 CD1 = 12.977(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.8619e-01 1.I44 H = 8.531(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.1204e-01 1.I44 HD11 = 0.796(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8916e-01 1.I44 HD12 = 0.796(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8916e-01 1.I44 HD13 = 0.796(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.8916e-01 1.I44 N = 123.948(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.6103e-01 1.V45 C = 177.644(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.8676e-01 1.V45 CB = 30.549(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.2306e-01 1.V45 CG2 = 24.218(D), Expected = 21.26, Std = 1.5600, ChiSquare = 5.7940e-02 1.V45 H = 8.398(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.7194e-01 1.V45 HG21 = 1.115(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6059e-01 1.V45 HG22 = 1.115(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6059e-01 1.V45 HG23 = 1.115(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6059e-01 1.V45 N = 119.759(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.6099e-01 1.E46 C = 178.853(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.0919e-01 1.E46 CA = 58.452(D), Expected = 57.32, Std = 2.0900, ChiSquare = 5.8808e-01 1.E46 CB = 28.363(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.3829e-01 1.E46 H = 7.652(D), Expected = 8.33, Std = 0.5900, ChiSquare = 2.5049e-01 1.E46 N = 118.940(D), Expected = 120.67, Std = 3.4800, ChiSquare = 6.1910e-01 1.A47 C = 179.824(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.2787e-01 1.A47 CA = 54.671(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.3939e-01 1.A47 CB = 17.255(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.3755e-01 1.A47 H = 8.032(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.7948e-01 1.A47 HB1 = 1.546(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.5094e-01 1.A47 HB2 = 1.546(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.5094e-01 1.A47 HB3 = 1.546(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.5094e-01 1.A47 N = 123.131(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.7769e-01 1.I48 C = 177.274(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.5829e-01 1.I48 CA = 65.013(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.0416e-01 1.I48 CB = 36.520(D), Expected = 38.63, Std = 2.0200, ChiSquare = 2.9623e-01 1.I48 CD1 = 13.788(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.3026e-01 1.I48 H = 8.348(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.2034e-01 1.I48 HD11 = 0.747(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1729e-01 1.I48 HD12 = 0.747(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1729e-01 1.I48 HD13 = 0.747(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.1729e-01 1.I48 N = 118.858(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.4322e-01 1.R49 C = 178.584(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.8420e-01 1.R49 CA = 59.719(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.0174e-01 1.R49 CB = 28.694(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.7300e-01 1.R49 H = 8.384(D), Expected = 8.24, Std = 0.6100, ChiSquare = 8.1338e-01 1.R49 N = 120.447(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.2358e-01 1.A50 C = 180.473(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.9946e-01 1.A50 CA = 54.546(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.7764e-01 1.A50 CB = 17.304(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.5121e-01 1.A50 H = 7.637(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.4807e-01 1.A50 HB1 = 1.489(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9292e-01 1.A50 HB2 = 1.489(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9292e-01 1.A50 HB3 = 1.489(D), Expected = 1.35, Std = 0.2600, ChiSquare = 5.9292e-01 1.A50 N = 120.896(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.0969e-01 1.I51 C = 178.031(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.5598e-01 1.I51 CA = 64.961(D), Expected = 61.61, Std = 2.6800, ChiSquare = 2.1116e-01 1.I51 CB = 37.366(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.3148e-01 1.I51 CD1 = 14.256(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.2087e-01 1.I51 H = 7.972(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5059e-01 1.I51 HD11 = 0.809(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.5644e-01 1.I51 HD12 = 0.809(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.5644e-01 1.I51 HD13 = 0.809(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.5644e-01 1.I51 N = 120.701(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.5924e-01 1.V52 C = 179.285(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.3737e-02 1.V52 CA = 66.651(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.4570e-01 1.V52 CB = 30.863(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.9694e-01 1.V52 CG2 = 22.994(D), Expected = 21.26, Std = 1.5600, ChiSquare = 2.6634e-01 1.V52 H = 8.532(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.1795e-01 1.V52 HG21 = 1.111(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6669e-01 1.V52 HG22 = 1.111(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6669e-01 1.V52 HG23 = 1.111(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.6669e-01 1.V52 N = 121.203(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.8893e-01 1.E53 C = 179.401(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.9430e-01 1.E53 CA = 59.046(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.0890e-01 1.E53 CB = 28.351(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.3478e-01 1.E53 H = 7.972(D), Expected = 8.33, Std = 0.5900, ChiSquare = 5.4400e-01 1.E53 N = 120.527(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.6722e-01 1.N54 C = 177.471(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.1884e-01 1.N54 CA = 56.116(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.7062e-01 1.N54 CB = 38.330(D), Expected = 38.69, Std = 1.6900, ChiSquare = 8.3131e-01 1.N54 H = 8.158(D), Expected = 8.34, Std = 0.6300, ChiSquare = 7.7267e-01 1.N54 N = 119.945(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.0115e-01 1.N55 C = 177.317(D), Expected = 175.27, Std = 1.7900, ChiSquare = 2.5280e-01 1.N55 CA = 56.230(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.5247e-01 1.N55 CB = 37.518(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.8800e-01 1.N55 H = 8.950(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.3292e-01 1.N55 N = 120.428(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.1011e-01 1.A56 C = 180.564(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.8490e-01 1.A56 CA = 54.936(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.6437e-01 1.A56 CB = 16.891(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.4690e-01 1.A56 H = 7.960(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.8916e-01 1.A56 HB1 = 1.607(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2293e-01 1.A56 HB2 = 1.607(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2293e-01 1.A56 HB3 = 1.607(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.2293e-01 1.A56 N = 121.359(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.9713e-01 1.Q57 C = 179.466(D), Expected = 176.31, Std = 1.9500, ChiSquare = 1.0556e-01 1.Q57 CA = 58.164(D), Expected = 56.57, Std = 2.1400, ChiSquare = 4.5636e-01 1.Q57 CB = 28.395(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.6225e-01 1.Q57 H = 7.754(D), Expected = 8.22, Std = 0.5900, ChiSquare = 4.2963e-01 1.Q57 N = 118.376(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.7408e-01 1.I58 C = 177.455(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.0319e-01 1.I58 CA = 65.825(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.1577e-01 1.I58 CB = 37.057(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.3615e-01 1.I58 CD1 = 12.979(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.8711e-01 1.I58 H = 8.481(D), Expected = 8.28, Std = 0.6800, ChiSquare = 7.6754e-01 1.I58 HD11 = 0.812(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.4898e-01 1.I58 HD12 = 0.812(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.4898e-01 1.I58 HD13 = 0.812(D), Expected = 0.68, Std = 0.2900, ChiSquare = 6.4898e-01 1.I58 N = 123.947(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.6119e-01 1.V59 C = 177.630(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.9010e-01 1.V59 CA = 67.069(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.0937e-01 1.V59 CB = 30.541(D), Expected = 32.73, Std = 1.7900, ChiSquare = 2.2137e-01 1.V59 CG2 = 24.611(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.1708e-02 1.V59 H = 7.956(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.1813e-01 1.V59 HG21 = 1.091(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9867e-01 1.V59 HG22 = 1.091(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9867e-01 1.V59 HG23 = 1.091(D), Expected = 0.80, Std = 0.2800, ChiSquare = 2.9867e-01 1.V59 N = 118.619(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.7870e-01 1.E60 C = 178.669(D), Expected = 176.87, Std = 1.9500, ChiSquare = 3.5623e-01 1.E60 CA = 58.089(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.1292e-01 1.E60 CB = 28.621(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.1935e-01 1.E60 H = 7.481(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.5016e-01 1.E60 N = 117.999(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.4277e-01 1.N61 C = 176.825(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.8500e-01 1.N61 CA = 56.168(D), Expected = 53.54, Std = 1.8800, ChiSquare = 1.6215e-01 1.N61 CB = 39.512(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.2669e-01 1.N61 H = 7.847(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.3390e-01 1.N61 N = 123.038(D), Expected = 118.93, Std = 4.0300, ChiSquare = 3.0803e-01 1.N62 C = 177.775(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.6168e-01 1.N62 CA = 57.141(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.5438e-02 1.N62 CB = 36.240(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.4714e-01 1.N62 H = 8.822(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.4422e-01 1.N62 N = 121.786(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.7852e-01 1.R63 C = 178.189(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.8084e-01 1.R63 CA = 59.643(D), Expected = 56.77, Std = 2.3100, ChiSquare = 2.1360e-01 1.R63 CB = 27.786(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.1131e-01 1.R63 H = 8.398(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.9562e-01 1.R63 N = 119.759(D), Expected = 120.80, Std = 3.6800, ChiSquare = 7.7727e-01 1.A64 C = 180.193(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.4947e-01 1.A64 CA = 54.911(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.7108e-01 1.A64 CB = 17.637(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.5309e-01 1.A64 H = 7.672(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.7886e-01 1.A64 HB1 = 1.636(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7133e-01 1.A64 HB2 = 1.636(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7133e-01 1.A64 HB3 = 1.636(D), Expected = 1.35, Std = 0.2600, ChiSquare = 2.7133e-01 1.A64 N = 123.214(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9639e-01 1.I65 C = 177.885(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.8919e-01 1.I65 CA = 65.505(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.4612e-01 1.I65 CB = 37.292(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.0773e-01 1.I65 CD1 = 13.054(D), Expected = 13.43, Std = 1.6700, ChiSquare = 8.2186e-01 1.I65 H = 8.368(D), Expected = 8.28, Std = 0.6800, ChiSquare = 8.9703e-01 1.I65 HD11 = 0.750(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0926e-01 1.I65 HD12 = 0.750(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0926e-01 1.I65 HD13 = 0.750(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.0926e-01 1.I65 N = 121.311(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.7223e-01 1.I66 C = 178.183(D), Expected = 175.85, Std = 1.9200, ChiSquare = 2.2433e-01 1.I66 CA = 65.648(D), Expected = 61.61, Std = 2.6800, ChiSquare = 1.3188e-01 1.I66 CB = 36.867(D), Expected = 38.63, Std = 2.0200, ChiSquare = 3.8279e-01 1.I66 CD1 = 14.947(D), Expected = 13.43, Std = 1.6700, ChiSquare = 3.6368e-01 1.I66 H = 8.329(D), Expected = 8.28, Std = 0.6800, ChiSquare = 9.4256e-01 1.I66 HD11 = 0.895(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5846e-01 1.I66 HD12 = 0.895(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5846e-01 1.I66 HD13 = 0.895(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.5846e-01 1.I66 N = 120.801(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.7763e-01 1.E67 C = 180.068(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.0101e-01 1.E67 CA = 59.153(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.8047e-01 1.E67 CB = 28.420(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.5527e-01 1.E67 H = 8.148(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.5772e-01 1.E67 N = 120.271(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.0872e-01 1.A68 C = 179.637(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.7314e-01 1.A68 CA = 54.583(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.6613e-01 1.A68 CB = 17.372(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.7074e-01 1.A68 H = 8.123(D), Expected = 8.20, Std = 0.6000, ChiSquare = 8.9789e-01 1.A68 HB1 = 1.611(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.1545e-01 1.A68 HB2 = 1.611(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.1545e-01 1.A68 HB3 = 1.611(D), Expected = 1.35, Std = 0.2600, ChiSquare = 3.1545e-01 1.A68 N = 124.355(D), Expected = 123.23, Std = 3.5400, ChiSquare = 7.5064e-01 1.L69 C = 179.069(D), Expected = 176.99, Std = 1.9800, ChiSquare = 2.9372e-01 1.L69 CA = 56.953(D), Expected = 55.62, Std = 2.1300, ChiSquare = 5.3143e-01 1.L69 CB = 40.099(D), Expected = 42.31, Std = 1.8800, ChiSquare = 2.3957e-01 1.L69 CD2 = 22.809(D), Expected = 24.05, Std = 1.7000, ChiSquare = 4.6539e-01 1.L69 H = 8.231(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.9877e-01 1.L69 HD21 = 0.695(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0394e-01 1.L69 HD22 = 0.695(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0394e-01 1.L69 HD23 = 0.695(D), Expected = 0.73, Std = 0.2900, ChiSquare = 9.0394e-01 1.L69 N = 117.778(D), Expected = 121.86, Std = 3.9000, ChiSquare = 2.9525e-01 1.E70 C = 179.526(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.7318e-01 1.E70 CA = 59.071(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.0214e-01 1.E70 CB = 28.526(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.8825e-01 1.E70 H = 8.259(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.0421e-01 1.E70 N = 120.345(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.2559e-01 1.A71 C = 179.763(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.4223e-01 1.A71 CA = 54.082(D), Expected = 53.14, Std = 1.9800, ChiSquare = 6.3425e-01 1.A71 CB = 17.502(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.0991e-01 1.A71 H = 7.684(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.8979e-01 1.A71 HB1 = 1.547(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4864e-01 1.A71 HB2 = 1.547(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4864e-01 1.A71 HB3 = 1.547(D), Expected = 1.35, Std = 0.2600, ChiSquare = 4.4864e-01 1.A71 N = 121.842(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.9499e-01 1.I72 C = 176.613(D), Expected = 175.85, Std = 1.9200, ChiSquare = 6.9108e-01 1.I72 CA = 61.863(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.2479e-01 1.I72 CB = 37.508(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.7859e-01 1.I72 CD1 = 14.135(D), Expected = 13.43, Std = 1.6700, ChiSquare = 6.7291e-01 1.I72 H = 7.609(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.2376e-01 1.I72 HD11 = 0.743(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.2802e-01 1.I72 HD12 = 0.743(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.2802e-01 1.I72 HD13 = 0.743(D), Expected = 0.68, Std = 0.2900, ChiSquare = 8.2802e-01 1.I72 N = 114.454(D), Expected = 121.46, Std = 4.2800, ChiSquare = 1.0165e-01 1.G73 C = 174.558(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.1440e-01 1.G73 CA = 45.453(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3873e-01 1.G73 H = 7.618(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.7335e-01 1.G73 N = 108.222(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.0828e-01 1.V74 C = 173.918(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.7037e-01 1.V74 CA = 61.970(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.5573e-01 1.V74 CB = 31.882(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.3568e-01 1.V74 CG2 = 22.600(D), Expected = 21.26, Std = 1.5600, ChiSquare = 3.9035e-01 1.V74 H = 7.482(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.2783e-01 1.V74 HG21 = 0.963(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.6047e-01 1.V74 HG22 = 0.963(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.6047e-01 1.V74 HG23 = 0.963(D), Expected = 0.80, Std = 0.2800, ChiSquare = 5.6047e-01 1.V74 N = 121.088(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.9086e-01 1.D75 C = 176.950(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.5330e-01 1.D75 CA = 55.146(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.2227e-01 1.D75 CB = 42.761(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.4560e-01 1.D75 H = 8.055(D), Expected = 8.31, Std = 0.5800, ChiSquare = 6.6019e-01 1.D75 N = 124.550(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.1232e-01 1.Q76 C = 177.832(D), Expected = 176.31, Std = 1.9500, ChiSquare = 4.3509e-01 1.Q76 CA = 58.781(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.0152e-01 1.Q76 CB = 28.043(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.2855e-01 1.Q76 H = 8.566(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.5758e-01 1.Q76 N = 125.203(D), Expected = 119.89, Std = 3.6000, ChiSquare = 1.3999e-01 1.K77 C = 179.792(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.1503e-01 1.K77 CA = 59.000(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.5143e-01 1.K77 CB = 30.779(D), Expected = 32.79, Std = 1.7800, ChiSquare = 2.5857e-01 1.K77 H = 8.500(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.0539e-01 1.K77 N = 119.675(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.1532e-01 1.I78 C = 178.574(D), Expected = 175.85, Std = 1.9200, ChiSquare = 1.5597e-01 1.I78 CA = 62.966(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.1288e-01 1.I78 CB = 37.187(D), Expected = 38.63, Std = 2.0200, ChiSquare = 4.7501e-01 1.I78 CD1 = 12.809(D), Expected = 13.43, Std = 1.6700, ChiSquare = 7.1000e-01 1.I78 H = 7.357(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.7467e-01 1.I78 HD11 = 0.902(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.4396e-01 1.I78 HD12 = 0.902(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.4396e-01 1.I78 HD13 = 0.902(D), Expected = 0.68, Std = 0.2900, ChiSquare = 4.4396e-01 1.I78 N = 119.805(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.9899e-01 1.L79 C = 178.672(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.9561e-01 1.L79 CA = 57.205(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.5680e-01 1.L79 CB = 40.910(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.5646e-01 1.L79 CD2 = 24.029(D), Expected = 24.05, Std = 1.7000, ChiSquare = 9.9014e-01 1.L79 H = 7.815(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.2317e-01 1.L79 HD21 = 0.834(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1988e-01 1.L79 HD22 = 0.834(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1988e-01 1.L79 HD23 = 0.834(D), Expected = 0.73, Std = 0.2900, ChiSquare = 7.1988e-01 1.L79 N = 120.774(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.8066e-01 1.E80 C = 179.539(D), Expected = 176.87, Std = 1.9500, ChiSquare = 1.7109e-01 1.E80 CA = 59.224(D), Expected = 57.32, Std = 2.0900, ChiSquare = 3.6229e-01 1.E80 CB = 28.605(D), Expected = 30.01, Std = 1.7200, ChiSquare = 4.1401e-01 1.E80 H = 8.290(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.4595e-01 1.E80 N = 118.392(D), Expected = 120.67, Std = 3.4800, ChiSquare = 5.1273e-01 1.E81 C = 179.034(D), Expected = 176.87, Std = 1.9500, ChiSquare = 2.6711e-01 1.E81 CA = 58.920(D), Expected = 57.32, Std = 2.0900, ChiSquare = 4.4394e-01 1.E81 CB = 28.436(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.6013e-01 1.E81 H = 7.460(D), Expected = 8.33, Std = 0.5900, ChiSquare = 1.4033e-01 1.E81 N = 119.690(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.7824e-01 1.M82 C = 178.885(D), Expected = 176.18, Std = 2.0900, ChiSquare = 1.9558e-01 1.M82 CA = 59.082(D), Expected = 56.11, Std = 2.2300, ChiSquare = 1.8262e-01 1.M82 CB = 33.082(D), Expected = 32.99, Std = 2.2400, ChiSquare = 9.6724e-01 1.M82 H = 7.955(D), Expected = 8.26, Std = 0.6000, ChiSquare = 6.1122e-01 1.M82 N = 118.870(D), Expected = 120.09, Std = 3.5700, ChiSquare = 7.3255e-01 1.K83 C = 179.661(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.3092e-01 1.K83 CA = 59.993(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.6661e-01 1.K83 CB = 31.602(D), Expected = 32.79, Std = 1.7800, ChiSquare = 5.0451e-01 1.K83 H = 8.485(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.2295e-01 1.K83 N = 118.634(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.2162e-01 1.K84 C = 178.746(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.9234e-01 1.K84 CA = 59.311(D), Expected = 56.95, Std = 2.2000, ChiSquare = 2.8319e-01 1.K84 CB = 31.264(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.9128e-01 1.K84 H = 7.894(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.2178e-01 1.K84 N = 122.358(D), Expected = 121.05, Std = 3.7700, ChiSquare = 7.2863e-01 1.Q85 C = 179.865(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.8292e-02 1.Q85 CA = 57.980(D), Expected = 56.57, Std = 2.1400, ChiSquare = 5.0997e-01 1.Q85 CB = 28.065(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.3649e-01 1.Q85 H = 7.882(D), Expected = 8.22, Std = 0.5900, ChiSquare = 5.6672e-01 1.Q85 N = 118.637(D), Expected = 119.89, Std = 3.6000, ChiSquare = 7.2780e-01 1.L86 C = 178.511(D), Expected = 176.99, Std = 1.9800, ChiSquare = 4.4238e-01 1.L86 CA = 57.070(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.9603e-01 1.L86 CB = 40.999(D), Expected = 42.31, Std = 1.8800, ChiSquare = 4.8559e-01 1.L86 CD2 = 23.642(D), Expected = 24.05, Std = 1.7000, ChiSquare = 8.1033e-01 1.L86 H = 7.957(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.7449e-01 1.L86 HD21 = 0.903(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5081e-01 1.L86 HD22 = 0.903(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5081e-01 1.L86 HD23 = 0.903(D), Expected = 0.73, Std = 0.2900, ChiSquare = 5.5081e-01 1.L86 N = 119.808(D), Expected = 121.86, Std = 3.9000, ChiSquare = 5.9878e-01 1.K87 C = 179.285(D), Expected = 176.64, Std = 2.0000, ChiSquare = 1.8600e-01 1.K87 CA = 59.108(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.2664e-01 1.K87 CB = 31.237(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.8295e-01 1.K87 H = 7.942(D), Expected = 8.19, Std = 0.6000, ChiSquare = 6.7936e-01 1.K87 N = 120.919(D), Expected = 121.05, Std = 3.7700, ChiSquare = 9.7228e-01 1.D88 C = 179.113(D), Expected = 176.40, Std = 1.7500, ChiSquare = 1.2107e-01 1.D88 CA = 56.659(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.3207e-01 1.D88 CB = 39.651(D), Expected = 40.88, Std = 1.6200, ChiSquare = 4.4807e-01 1.D88 H = 7.972(D), Expected = 8.31, Std = 0.5800, ChiSquare = 5.6006e-01 1.D88 N = 120.527(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.7458e-01 1.L89 C = 178.924(D), Expected = 176.99, Std = 1.9800, ChiSquare = 3.2868e-01 1.L89 CA = 57.486(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.8100e-01 1.L89 CB = 41.757(D), Expected = 42.31, Std = 1.8800, ChiSquare = 7.6864e-01 1.L89 CD2 = 24.979(D), Expected = 24.05, Std = 1.7000, ChiSquare = 5.8474e-01 1.L89 H = 8.149(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.0083e-01 1.L89 HD21 = 0.851(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7650e-01 1.L89 HD22 = 0.851(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7650e-01 1.L89 HD23 = 0.851(D), Expected = 0.73, Std = 0.2900, ChiSquare = 6.7650e-01 1.L89 N = 123.432(D), Expected = 121.86, Std = 3.9000, ChiSquare = 6.8689e-01 1.K90 C = 178.835(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.7242e-01 1.K90 CA = 58.994(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.5284e-01 1.K90 CB = 31.206(D), Expected = 32.79, Std = 1.7800, ChiSquare = 3.7353e-01 1.K90 H = 8.282(D), Expected = 8.19, Std = 0.6000, ChiSquare = 8.7814e-01 1.K90 N = 119.053(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.9631e-01 1.R91 C = 178.425(D), Expected = 176.41, Std = 2.0300, ChiSquare = 3.2090e-01 1.R91 CA = 58.125(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.5749e-01 1.R91 CB = 29.153(D), Expected = 30.70, Std = 1.8300, ChiSquare = 3.9791e-01 1.R91 H = 7.759(D), Expected = 8.24, Std = 0.6100, ChiSquare = 4.3039e-01 1.R91 N = 118.440(D), Expected = 120.80, Std = 3.6800, ChiSquare = 5.2133e-01 1.S92 C = 175.878(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.6454e-01 1.S92 CA = 60.078(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.1180e-01 1.S92 CB = 63.006(D), Expected = 63.80, Std = 1.4800, ChiSquare = 5.9162e-01 1.S92 H = 7.876(D), Expected = 8.28, Std = 0.5900, ChiSquare = 4.9350e-01 1.S92 N = 114.793(D), Expected = 116.28, Std = 3.5200, ChiSquare = 6.7270e-01 1.L93 C = 177.827(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.7249e-01 1.L93 CA = 55.600(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.9251e-01 1.L93 CB = 41.409(D), Expected = 42.31, Std = 1.8800, ChiSquare = 6.3176e-01 1.L93 H = 7.763(D), Expected = 8.23, Std = 0.6500, ChiSquare = 4.7247e-01 1.L93 N = 122.152(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.4032e-01 1.E94 C = 176.506(D), Expected = 176.87, Std = 1.9500, ChiSquare = 8.5192e-01 1.E94 CA = 56.621(D), Expected = 57.32, Std = 2.0900, ChiSquare = 7.3804e-01 1.E94 CB = 29.325(D), Expected = 30.01, Std = 1.7200, ChiSquare = 6.9044e-01 1.E94 H = 7.906(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.7236e-01 1.E94 N = 120.595(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.8281e-01 1.R95 C = 175.958(D), Expected = 176.41, Std = 2.0300, ChiSquare = 8.2380e-01 1.R95 CA = 55.558(D), Expected = 56.77, Std = 2.3100, ChiSquare = 5.9981e-01 1.R95 CB = 30.334(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.4148e-01 1.R95 H = 8.002(D), Expected = 8.24, Std = 0.6100, ChiSquare = 6.9642e-01 1.R95 N = 120.826(D), Expected = 120.80, Std = 3.6800, ChiSquare = 9.9436e-01 1.G96 CA = 45.912(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.7492e-01 1.G96 H = 7.926(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.3425e-01 1.G96 N = 115.612(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.2469e-01