Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H2 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.H4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.15 L 0.12 M 0.1 H 0.08 N 0.08 Q 0.07 R 0.07 A 0.06 K 0.06 C 0.05 E 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> C :: 180.6 CA :: 54.9 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.203 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.9 Ave N Shift Values>> N :: 123.23(3.54) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.17 L 0.11 N 0.1 M 0.09 A 0.08 H 0.07 Q 0.06 R 0.06 K 0.05 C 0.04 E 0.03 F 0.03 Y 0.02 HN Overlap>> 1.Y62 1.Y62 C Shift Assignments>> C :: 180.9 CA :: 54.6 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.946 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.98 Ave N Shift Values>> N :: 123.23(3.54) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 I 0.12 S 0.12 Y 0.1 F 0.1 T 0.09 V 0.08 E 0.04 K 0.03 R 0.03 H 0.03 Q 0.02 M 0.01 C Shift Assignments>> C :: 177.8 CA :: 60 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 :: 8.295 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 :: 118.12 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.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.68 A 0.24 I 0.04 C 0.01 C Shift Assignments>> C :: 179.3 CA :: 55.3 CB :: 17.2 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.565 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.94 Ave N Shift Values>> N :: 123.23(3.54) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 K 0.16 E 0.15 Q 0.14 H 0.12 R 0.11 I 0.07 M 0.02 HN Overlap>> 1.K53 1.V52 1.K53 1.V52 C Shift Assignments>> C :: 178.1 CA :: 58.4 CB :: 29.1 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 :: 7.707 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 :: 119.06 Ave N Shift Values>> N :: 120.67(3.48) 1.I21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.15 Y 0.03 F 0.02 V 0.01 HN Overlap>> 1.D51 1.D51 C Shift Assignments>> C :: 178.5 CA :: 65.1 CB :: 38.1 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 :: 7.772 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 Ave N Shift Values>> N :: 121.46(4.28) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.22 K 0.19 L 0.16 F 0.14 Y 0.1 C 0.07 D 0.04 I 0.01 G 0.01 HN Overlap>> 1.I24 1.I24 C Shift Assignments>> C :: 177.9 CA :: 58 CB :: 42.6 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 :: 8.153 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 :: 119.53 Ave N Shift Values>> N :: 121.86(3.9) 1.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 S 0.13 Y 0.11 F 0.11 I 0.09 V 0.06 T 0.06 E 0.05 K 0.04 R 0.04 H 0.03 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 178.8 CA :: 59.6 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 :: 8.125 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 :: 121.22 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.I24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.25 V 0.23 T 0.17 P 0.16 I 0.12 C 0.02 HN Overlap>> 1.L22 1.L22 C Shift Assignments>> C :: 179.6 CA :: 65 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 :: 8.163 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 :: 119.47 Ave N Shift Values>> N :: 121.46(4.28) 1.H25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 E 0.16 R 0.14 H 0.13 Q 0.09 K 0.06 V 0.05 M 0.05 I 0.04 C Shift Assignments>> C :: 176.7 CA :: 59.2 CB :: 30.4 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.17 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 116.25 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.2 CA :: 59.1 CB :: 64.9 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.08 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 :: 113.44 Ave N Shift Values>> N :: 116.28(3.52) 1.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 E 0.17 R 0.14 H 0.13 Q 0.1 K 0.08 I 0.04 M 0.04 V 0.04 C Shift Assignments>> C :: 177.2 CA :: 59 CB :: 30.2 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 :: 7.211 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 :: 121.87 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.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 K 0.16 C 0.15 R 0.15 H 0.14 E 0.08 Q 0.06 V 0.01 C Shift Assignments>> C :: 176.9 CA :: 55.6 CB :: 31.9 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 :: 8.214 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 :: 115.78 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> L 0.13 D 0.12 M 0.1 H 0.08 Q 0.08 R 0.07 K 0.06 N 0.05 C 0.05 E 0.04 A 0.04 F 0.04 Y 0.03 S 0.01 C Shift Assignments>> C :: 174.7 CA :: 55.2 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) 1.N30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.67 C 0.11 D 0.08 Y 0.04 F 0.03 M 0.01 L 0.01 E 0.01 C Shift Assignments>> C :: 173.9 CA :: 52(D) CB :: 37.9 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 :: 8.93(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 :: 120.47(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 D 0.2 R 0.17 K 0.12 F 0.06 C 0.04 Y 0.03 N 0.02 G 0.01 C Shift Assignments>> C :: 178 CA :: 54.4 CB :: 42.6 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 :: 8.366 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 :: 123.28 Ave N Shift Values>> N :: 121.86(3.9) 1.T32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.4 CA :: 63 CB :: 70 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.251 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.72 Ave N Shift Values>> N :: 115.42(4.75) 1.R33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.17 C 0.15 H 0.15 Q 0.14 R 0.14 K 0.12 M 0.05 I 0.02 V 0.01 C Shift Assignments>> C :: 175 CA :: 57.6(D) CB :: 29.8(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 :: 8.434(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 :: 124.68(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.G34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.37 L 0.27 R 0.19 C 0.04 F 0.03 D 0.03 Y 0.02 C Shift Assignments>> C :: 174.9(D) CA :: 44.25(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.794(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.09(D) Ave N Shift Values>> N :: 109.67(3.87) 1.I35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.47 C 0.19 Y 0.16 F 0.13 E 0.01 C Shift Assignments>> C :: 174.2 CA :: 61.5(D) CB :: 38.1 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 :: 7.311(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 :: 121.4(D) Ave N Shift Values>> N :: 121.46(4.28) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.7 D 0.1 C 0.09 F 0.03 Y 0.02 L 0.01 C Shift Assignments>> C :: 175.9 CA :: 51 CB :: 38.4 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 :: 9.186 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 :: 126.56 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.19 L 0.18 D 0.17 Y 0.15 K 0.14 C 0.08 N 0.02 I 0.02 R 0.01 C Shift Assignments>> C :: 179.2 CA :: 56.5 CB :: 41 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 :: 8.728 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 :: 123.28 Ave N Shift Values>> N :: 121.86(3.9) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 V 0.17 K 0.15 M 0.09 R 0.08 Q 0.07 H 0.06 E 0.05 C Shift Assignments>> C :: 177.9 CA :: 59.5 CB :: 32.7 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 :: 8.172 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 :: 121.4 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.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.18 M 0.13 R 0.12 H 0.1 E 0.08 V 0.07 Q 0.06 C Shift Assignments>> C :: 179.2 CA :: 58.3 CB :: 32.3 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 :: 7.304 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 :: 117.66 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.54 P 0.26 C 0.11 I 0.06 C Shift Assignments>> C :: 177.1 CA :: 66.2(D) CB :: 31 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 :: 6.822(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.66(D) Ave N Shift Values>> N :: 121.14(4.54) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.13 L 0.13 M 0.1 H 0.08 Q 0.08 R 0.07 N 0.06 K 0.06 C 0.05 A 0.05 E 0.04 F 0.04 Y 0.03 S 0.01 HN Overlap>> 1.K96 1.K96 C Shift Assignments>> C :: 181.3 CA :: 55.1 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.06 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.86 Ave N Shift Values>> N :: 123.23(3.54) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 E 0.17 R 0.13 H 0.13 Q 0.11 K 0.1 I 0.05 M 0.04 V 0.02 C Shift Assignments>> C :: 177.4 CA :: 58.9 CB :: 29.9 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 :: 8.388 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 :: 119.06 Ave N Shift Values>> N :: 120.67(3.48) 1.K43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.2 M 0.19 C 0.18 Q 0.13 R 0.1 H 0.09 E 0.05 V 0.02 HN Overlap>> 1.E66 1.E66 C Shift Assignments>> C :: 176.9 CA :: 56.8(D) CB :: 32.8 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 :: 7.392(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 :: 116.77(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.19 R 0.18 Q 0.15 E 0.14 C 0.14 M 0.1 K 0.07 C Shift Assignments>> C :: 176.7 CA :: 55.5 CB :: 30.4 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 :: 7.103 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 :: 116.25 Ave N Shift Values>> N :: 120.09(3.57) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.17 F 0.16 Y 0.13 N 0.11 C 0.08 K 0.04 I 0.01 C Shift Assignments>> C :: 178.7 CA :: 55.3 CB :: 40.4 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 :: 7.666 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.12 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.5 CA :: 45.4 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.433 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.03 Ave N Shift Values>> N :: 109.67(3.87) 1.C47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 E 0.15 K 0.13 H 0.11 Q 0.11 R 0.11 I 0.1 M 0.02 V 0.02 C Shift Assignments>> C :: 174.2 CA :: 59.2 CB :: 29.4 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.687 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.19 Ave N Shift Values>> N :: 120.17(4.64) 1.S48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 176.7 CA :: 56.8(D) CB :: 65.8 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.342 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.12 Ave N Shift Values>> N :: 116.28(3.52) 1.G49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.75 C 0.09 P 0.04 A 0.04 L 0.03 N 0.01 C Shift Assignments>> C :: 176.5(D) CA :: 47.6(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.144(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.75(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.66 M 0.25 C 0.04 L 0.01 I 0.01 C Shift Assignments>> C :: 180.5(D) CA :: 54.6(D) CB :: 19.3(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.271(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.85(D) Ave N Shift Values>> N :: 123.23(3.54) 1.D51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.2 L 0.17 Y 0.17 D 0.16 K 0.12 C 0.08 N 0.02 I 0.02 HN Overlap>> 1.I21 1.I21 C Shift Assignments>> C :: 177.8(D) CA :: 56.7(D) CB :: 40.9(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 :: 7.868(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(D) Ave N Shift Values>> N :: 120.65(3.86) 1.V52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.64 P 0.2 C 0.1 I 0.04 HN Overlap>> 1.K53 1.K53 1.E20 1.E20 C Shift Assignments>> C :: 179.3(D) CA :: 66.7(D) CB :: 31.3(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 :: 7.748(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 :: 119.06(D) Ave N Shift Values>> N :: 121.14(4.54) 1.K53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 V 0.22 K 0.11 R 0.08 M 0.06 H 0.06 E 0.06 P 0.03 Q 0.02 HN Overlap>> 1.V52 1.E20 1.V52 1.E20 C Shift Assignments>> C :: 179.2(D) CA :: 60.1(D) CB :: 32.1(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 :: 7.735(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 :: 119.06(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 176.4(D) CA :: 46.9(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.168(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.88(D) Ave N Shift Values>> N :: 109.67(3.87) 1.V55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.76 P 0.13 C 0.09 C Shift Assignments>> C :: 177.22(D) CA :: 66.7(D) CB :: 32.8 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 :: 8.222(D) Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.51(D) Ave N Shift Values>> N :: 121.14(4.54) 1.C56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> P 0.53 I 0.36 C 0.08 HN Overlap>> 1.H70 1.H70 C Shift Assignments>> C :: 176.7(D) CA :: 64.2(D) CB :: 27.1(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.577(D) Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.23(D) Ave N Shift Values>> N :: 120.17(4.64) 1.T57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 177.3(D) CA :: 65.9(D) CB :: 68.8(D) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.043(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.46(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.18 E 0.17 R 0.15 H 0.14 Q 0.12 K 0.09 M 0.05 I 0.03 V 0.02 C Shift Assignments>> C :: 177.4(D) CA :: 58.4(D) CB :: 30.1 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 :: 8.376(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.65(D) Ave N Shift Values>> N :: 120.67(3.48) 1.A59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.5 M 0.4 C 0.04 I 0.02 V 0.01 C Shift Assignments>> C :: 179.3(D) CA :: 55.2(D) CB :: 18.9(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.423(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.34(D) Ave N Shift Values>> N :: 123.23(3.54) 1.G60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> C :: 176.7(D) CA :: 46.6(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.426(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 99.96(D) Ave N Shift Values>> N :: 109.67(3.87) 1.M61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.16 H 0.15 E 0.14 K 0.12 M 0.11 Q 0.09 V 0.02 C Shift Assignments>> C :: 178.9 CA :: 57.5 CB :: 31.2 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 :: 7.661 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 121.4 Ave N Shift Values>> N :: 120.09(3.57) 1.Y62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 Y 0.17 F 0.17 C 0.15 HN Overlap>> 1.A17 1.A17 C Shift Assignments>> C :: 178.4 CA :: 61.9 CB :: 39.5 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 :: 8.045 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 :: 120.94 Ave N Shift Values>> N :: 120.52(4.2) 1.A63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.51 A 0.38 I 0.04 C 0.03 C Shift Assignments>> C :: 179.8(D) CA :: 55.5(D) CB :: 18.5 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.256(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.47(D) Ave N Shift Values>> N :: 123.23(3.54) 1.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 L 0.16 R 0.16 F 0.15 Y 0.11 C 0.07 D 0.05 I 0.02 HN Overlap>> 1.N85 1.N85 C Shift Assignments>> C :: 182 CA :: 57.9 CB :: 42.3 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 :: 7.713 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 :: 117.66 Ave N Shift Values>> N :: 121.86(3.9) 1.R65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 E 0.16 R 0.14 H 0.12 Q 0.1 K 0.07 I 0.05 V 0.04 M 0.04 C Shift Assignments>> C :: 178.1 CA :: 59.2 CB :: 30.2 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 :: 8.414 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 :: 120.74 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.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 Q 0.16 R 0.16 E 0.14 C 0.13 K 0.11 M 0.07 HN Overlap>> 1.K43 1.K43 C Shift Assignments>> C :: 174.6 CA :: 55.6 CB :: 29.9 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 :: 7.358 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 :: 116.72 Ave N Shift Values>> N :: 120.67(3.48) 1.R67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 C 0.2 K 0.13 Q 0.12 H 0.07 I 0.05 E 0.04 R 0.02 C Shift Assignments>> C :: 175.3 CA :: 56.7 CB :: 26.5 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 :: 8.109 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 :: 115.31 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.R68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 Q 0.23 K 0.18 C 0.18 H 0.05 R 0.05 E 0.02 V 0.01 C Shift Assignments>> C :: 176.3 CA :: 55.3 CB :: 33.7 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 :: 8.18 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 :: 117.66 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.I69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.5 C 0.17 Y 0.16 F 0.14 C Shift Assignments>> C :: 176 CA :: 61.8 CB :: 38.7 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 :: 8.242 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.19 Ave N Shift Values>> N :: 121.46(4.28) 1.H70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.22 K 0.16 C 0.16 R 0.15 H 0.14 E 0.07 Q 0.06 V 0.01 HN Overlap>> 1.C56 1.C56 C Shift Assignments>> C :: 176.1 CA :: 55.4(D) CB :: 32 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.492(D) Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.19(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.41 C 0.28 P 0.13 K 0.05 R 0.02 Q 0.02 M 0.02 H 0.01 E 0.01 C Shift Assignments>> C :: 176.8 CA :: 61.5 CB :: 33 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 :: 8.567 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.28 Ave N Shift Values>> N :: 121.14(4.54) 1.T72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.9(D) CA :: 60.2(D) CB :: 72.7 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.783(D) Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 119.06(D) Ave N Shift Values>> N :: 115.42(4.75) 1.Q73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.14 C 0.14 Y 0.12 F 0.11 I 0.07 E 0.06 K 0.05 R 0.05 V 0.04 T 0.04 H 0.04 Q 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 178.4 CA :: 59.3(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 :: 9.186(D) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.47(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.24 C 0.24 K 0.11 E 0.1 Q 0.08 H 0.07 R 0.06 V 0.02 P 0.01 M 0.01 C Shift Assignments>> C :: 178.2 CA :: 60.2 CB :: 28.8 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 :: 8.485 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 :: 117.66 Ave N Shift Values>> N :: 120.67(3.48) 1.D75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.27 C 0.13 I 0.08 L 0.08 D 0.07 K 0.03 N 0.01 C Shift Assignments>> C :: 179 CA :: 58 CB :: 40.2 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 :: 7.738 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 :: 120.94 Ave N Shift Values>> N :: 120.65(3.86) 1.F76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.15 Y 0.11 F 0.1 C Shift Assignments>> C :: 178.1 CA :: 62.9 CB :: 38.7 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.461 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.31 Ave N Shift Values>> N :: 120.45(4.18) 1.E77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 I 0.21 E 0.11 K 0.1 H 0.08 R 0.07 Q 0.07 V 0.03 M 0.01 HN Overlap>> 1.N87 1.N87 C Shift Assignments>> C :: 180.4 CA :: 60.3 CB :: 29.2 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 :: 8.457 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 :: 118.59 Ave N Shift Values>> N :: 120.67(3.48) 1.L78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.21 K 0.18 Y 0.17 L 0.15 D 0.1 C 0.09 I 0.03 R 0.02 N 0.01 C Shift Assignments>> C :: 179.8(D) CA :: 57.4(D) CB :: 41.2(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 :: 8.594(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 :: 121.87(D) Ave N Shift Values>> N :: 121.86(3.9) 1.A79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.5 L 0.15 C 0.12 M 0.12 V 0.05 T 0.02 C Shift Assignments>> C :: 179.5(D) CA :: 55.4(D) CB :: 20.5(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.878(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.44(D) Ave N Shift Values>> N :: 123.23(3.54) 1.V80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.7 P 0.18 C 0.09 I 0.01 C Shift Assignments>> C :: 177.8(D) CA :: 66.8(D) CB :: 31.9(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 :: 8.576(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 :: 118.12(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 175.6(D) CA :: 46.9(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.578(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 K 0.18 M 0.13 Q 0.12 V 0.09 R 0.08 H 0.06 E 0.04 C Shift Assignments>> C :: 179.1(D) CA :: 58.6(D) CB :: 33 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 :: 7.719(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 :: 120.47(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.55 P 0.33 C 0.1 C Shift Assignments>> C :: 177.9 CA :: 65.1(D) CB :: 32.7 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 :: 8.153(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 :: 118.16(D) Ave N Shift Values>> N :: 121.14(4.54) 1.M84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> R 0.17 H 0.16 C 0.15 M 0.14 K 0.12 E 0.12 Q 0.09 V 0.01 C Shift Assignments>> C :: 177.3 CA :: 56.3(D) CB :: 31.3 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.346(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 :: 116.06(D) Ave N Shift Values>> N :: 120.09(3.57) 1.N85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.13 C 0.12 Y 0.1 F 0.09 L 0.03 E 0.01 M 0.01 HN Overlap>> 1.L64 1.L64 C Shift Assignments>> C :: 175.6 CA :: 53.9 CB :: 38.4 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 :: 7.771 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 :: 117.66 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 M 0.18 C 0.18 R 0.11 Q 0.11 H 0.1 E 0.06 V 0.02 C Shift Assignments>> C :: 176.9 CA :: 56.8 CB :: 32.6 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 :: 7.991 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 :: 120.39 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.15 C 0.1 Y 0.09 F 0.08 L 0.04 M 0.01 E 0.01 HN Overlap>> 1.E77 1.E77 C Shift Assignments>> C :: 175.6 CA :: 53.6 CB :: 38.6 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 :: 8.359 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.59 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 H 0.16 K 0.16 E 0.14 R 0.13 C 0.13 M 0.04 I 0.01 L 0.01 C Shift Assignments>> C :: 176.2 CA :: 56.1 CB :: 29.3 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 :: 8.241 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.16 H 0.16 Q 0.15 R 0.15 C 0.14 K 0.11 M 0.06 I 0.01 C Shift Assignments>> C :: 176.8 CA :: 56.9 CB :: 29.9 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 :: 8.411 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.4 Ave N Shift Values>> N :: 120.67(3.48) 1.T90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.2 CA :: 62.1 CB :: 69.7 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.156 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.84 Ave N Shift Values>> N :: 115.42(4.75) 1.A91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 M 0.11 C 0.01 C Shift Assignments>> C :: 177.6 CA :: 52.6 CB :: 19.1 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.234 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.12 Ave N Shift Values>> N :: 123.23(3.54) 1.I92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.42 Y 0.2 F 0.17 C 0.17 C Shift Assignments>> C :: 176.3 CA :: 61.1 CB :: 38.7 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 :: 8.051 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 :: 119.43 Ave N Shift Values>> N :: 121.46(4.28) 1.S93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.3 CA :: 58.3 CB :: 63.8 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.251 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 119.06 Ave N Shift Values>> N :: 116.28(3.52) 1.V94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.41 P 0.3 C 0.2 K 0.02 R 0.01 H 0.01 C Shift Assignments>> C :: 176 CA :: 62.3 CB :: 32.4 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 :: 8.111 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 :: 121.65 Ave N Shift Values>> N :: 121.14(4.54) 1.A95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.12 C 0.01 C Shift Assignments>> C :: 177.7 CA :: 52.7 CB :: 19 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.171 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.32 Ave N Shift Values>> N :: 123.23(3.54) 1.K96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 K 0.19 C 0.17 Q 0.15 R 0.1 H 0.09 E 0.04 V 0.01 HN Overlap>> 1.A41 1.A41 C Shift Assignments>> C :: 176.1 CA :: 56.1 CB :: 32.9 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 :: 8.089 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 :: 119.8 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 R 0.18 D 0.18 K 0.14 F 0.06 C 0.04 Y 0.04 N 0.01 G 0.01 C Shift Assignments>> C :: 176.7 CA :: 54.9 CB :: 42.6 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 :: 8.013 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 :: 122.34 Ave N Shift Values>> N :: 121.86(3.9) 1.F98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.28 C 0.14 D 0.09 L 0.07 I 0.07 N 0.03 C Shift Assignments>> C :: 174.5 CA :: 57.3 CB :: 39.6 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.097 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.35 Ave N Shift Values>> N :: 120.45(4.18) 1.K99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 Q 0.21 K 0.19 M 0.17 R 0.05 H 0.04 V 0.04 E 0.03 C Shift Assignments>> C :: 180.9 CA :: 57.5 CB :: 33.8 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 :: 7.76 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 :: 127.07 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 69 #Clerical: 30 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 84 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 15 Shift Relative Order (SRO) Results: #Consistent: 99 #Suspicious: 0 C Shift Results: #Consistent: 177 #Duplicate: 61 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 54 #Duplicate: 29 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 54 #Duplicate: 29 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N30 CA = 52(D), Expected = 53.54, Std = 1.8800, ChiSquare = 4.1270e-01 1.N30 H = 8.93(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.4901e-01 1.N30 N = 120.47(D), Expected = 118.93, Std = 4.0300, ChiSquare = 7.0236e-01 1.R33 CA = 57.6(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.1936e-01 1.R33 CB = 29.8(D), Expected = 30.70, Std = 1.8300, ChiSquare = 6.2286e-01 1.R33 H = 8.434(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.5046e-01 1.R33 N = 124.68(D), Expected = 120.80, Std = 3.6800, ChiSquare = 2.9172e-01 1.G34 C = 174.9(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.8378e-01 1.G34 CA = 44.25(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.1171e-01 1.G34 H = 8.794(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.7532e-01 1.G34 N = 111.09(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.1367e-01 1.I35 CA = 61.5(D), Expected = 61.61, Std = 2.6800, ChiSquare = 9.6726e-01 1.I35 H = 7.311(D), Expected = 8.28, Std = 0.6800, ChiSquare = 1.5416e-01 1.I35 N = 121.4(D), Expected = 121.46, Std = 4.2800, ChiSquare = 9.8882e-01 1.V40 CA = 66.2(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.9456e-01 1.V40 H = 6.822(D), Expected = 8.29, Std = 0.6700, ChiSquare = 2.8449e-02 1.V40 N = 117.66(D), Expected = 121.14, Std = 4.5400, ChiSquare = 4.4337e-01 1.K43 CA = 56.8(D), Expected = 56.95, Std = 2.2000, ChiSquare = 9.4564e-01 1.K43 H = 7.392(D), Expected = 8.19, Std = 0.6000, ChiSquare = 1.8352e-01 1.K43 N = 116.77(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5626e-01 1.S48 CA = 56.8(D), Expected = 58.72, Std = 2.0700, ChiSquare = 3.5365e-01 1.G49 C = 176.5(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.6183e-01 1.G49 CA = 47.6(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.3132e-02 1.G49 H = 9.144(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.1046e-01 1.G49 N = 108.75(D), Expected = 109.67, Std = 3.8700, ChiSquare = 8.1209e-01 1.A50 C = 180.5(D), Expected = 177.74, Std = 2.1300, ChiSquare = 1.9505e-01 1.A50 CA = 54.6(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.6090e-01 1.A50 CB = 19.3(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.7409e-01 1.A50 H = 8.271(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.0580e-01 1.A50 N = 123.85(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.6097e-01 1.D51 C = 177.8(D), Expected = 176.40, Std = 1.7500, ChiSquare = 4.2371e-01 1.D51 CA = 56.7(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.2210e-01 1.D51 CB = 40.9(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.9015e-01 1.D51 H = 7.868(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.4602e-01 1.D51 N = 120(D), Expected = 120.65, Std = 3.8600, ChiSquare = 8.6627e-01 1.V52 C = 179.3(D), Expected = 175.62, Std = 1.9000, ChiSquare = 5.2765e-02 1.V52 CA = 66.7(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.4101e-01 1.V52 CB = 31.3(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.2436e-01 1.V52 H = 7.748(D), Expected = 8.29, Std = 0.6700, ChiSquare = 4.1854e-01 1.V52 N = 119.06(D), Expected = 121.14, Std = 4.5400, ChiSquare = 6.4684e-01 1.K53 C = 179.2(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.0054e-01 1.K53 CA = 60.1(D), Expected = 56.95, Std = 2.2000, ChiSquare = 1.5220e-01 1.K53 CB = 32.1(D), Expected = 32.79, Std = 1.7800, ChiSquare = 6.9828e-01 1.K53 H = 7.735(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.4825e-01 1.K53 N = 119.06(D), Expected = 121.05, Std = 3.7700, ChiSquare = 5.9760e-01 1.G54 C = 176.4(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.7838e-01 1.G54 CA = 46.9(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4739e-01 1.G54 H = 8.168(D), Expected = 8.33, Std = 0.6500, ChiSquare = 8.0318e-01 1.G54 N = 106.88(D), Expected = 109.67, Std = 3.8700, ChiSquare = 4.7095e-01 1.V55 C = 177.22(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.9973e-01 1.V55 CA = 66.7(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.4101e-01 1.V55 H = 8.222(D), Expected = 8.29, Std = 0.6700, ChiSquare = 9.1916e-01 1.V55 N = 122.51(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.6283e-01 1.C56 C = 176.7(D), Expected = 174.95, Std = 2.0700, ChiSquare = 3.9788e-01 1.C56 CA = 64.2(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.6433e-02 1.C56 CB = 27.1(D), Expected = 32.49, Std = 6.0100, ChiSquare = 3.6981e-01 1.C56 H = 7.577(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.2496e-01 1.C56 N = 117.23(D), Expected = 120.17, Std = 4.6400, ChiSquare = 5.2633e-01 1.T57 C = 177.3(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.1684e-01 1.T57 CA = 65.9(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.5536e-01 1.T57 CB = 68.8(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.6830e-01 1.T57 H = 8.043(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.5068e-01 1.T57 N = 115.46(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.9328e-01 1.E58 C = 177.4(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.8578e-01 1.E58 CA = 58.4(D), Expected = 57.32, Std = 2.0900, ChiSquare = 6.0533e-01 1.E58 H = 8.376(D), Expected = 8.33, Std = 0.5900, ChiSquare = 9.3786e-01 1.E58 N = 121.65(D), Expected = 120.67, Std = 3.4800, ChiSquare = 7.7824e-01 1.A59 C = 179.3(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.6393e-01 1.A59 CA = 55.2(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.9815e-01 1.A59 CB = 18.9(D), Expected = 19.01, Std = 1.8300, ChiSquare = 9.5207e-01 1.A59 H = 8.423(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.1014e-01 1.A59 N = 122.34(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.0150e-01 1.G60 C = 176.7(D), Expected = 173.87, Std = 1.8800, ChiSquare = 1.3224e-01 1.G60 CA = 46.6(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.5090e-01 1.G60 H = 7.426(D), Expected = 8.33, Std = 0.6500, ChiSquare = 1.6430e-01 1.G60 N = 99.96(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.2106e-02 1.A63 C = 179.8(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.3348e-01 1.A63 CA = 55.5(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.3329e-01 1.A63 H = 7.256(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.1564e-01 1.A63 N = 120.47(D), Expected = 123.23, Std = 3.5400, ChiSquare = 4.3559e-01 1.H70 CA = 55.4(D), Expected = 56.52, Std = 2.3100, ChiSquare = 6.2778e-01 1.H70 H = 7.492(D), Expected = 8.24, Std = 0.6800, ChiSquare = 2.7133e-01 1.H70 N = 117.19(D), Expected = 119.69, Std = 4.0000, ChiSquare = 5.3197e-01 1.T72 C = 175.9(D), Expected = 174.54, Std = 1.7600, ChiSquare = 4.3968e-01 1.T72 CA = 60.2(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.3544e-01 1.T72 H = 9.783(D), Expected = 8.24, Std = 0.6200, ChiSquare = 1.2821e-02 1.T72 N = 119.06(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.4349e-01 1.Q73 CA = 59.3(D), Expected = 56.57, Std = 2.1400, ChiSquare = 2.0206e-01 1.Q73 H = 9.186(D), Expected = 8.22, Std = 0.5900, ChiSquare = 1.0157e-01 1.Q73 N = 120.47(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.7201e-01 1.L78 C = 179.8(D), Expected = 176.99, Std = 1.9800, ChiSquare = 1.5584e-01 1.L78 CA = 57.4(D), Expected = 55.62, Std = 2.1300, ChiSquare = 4.0333e-01 1.L78 CB = 41.2(D), Expected = 42.31, Std = 1.8800, ChiSquare = 5.5491e-01 1.L78 H = 8.594(D), Expected = 8.23, Std = 0.6500, ChiSquare = 5.7548e-01 1.L78 N = 121.87(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.9795e-01 1.A79 C = 179.5(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.0864e-01 1.A79 CA = 55.4(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.5370e-01 1.A79 CB = 20.5(D), Expected = 19.01, Std = 1.8300, ChiSquare = 4.1553e-01 1.A79 H = 7.878(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.9150e-01 1.A79 N = 122.44(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.2341e-01 1.V80 C = 177.8(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.5123e-01 1.V80 CA = 66.8(D), Expected = 62.49, Std = 2.8600, ChiSquare = 1.3181e-01 1.V80 CB = 31.9(D), Expected = 32.73, Std = 1.7900, ChiSquare = 6.4287e-01 1.V80 H = 8.576(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.6948e-01 1.V80 N = 118.12(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.0592e-01 1.G81 C = 175.6(D), Expected = 173.87, Std = 1.8800, ChiSquare = 3.5746e-01 1.G81 CA = 46.9(D), Expected = 45.35, Std = 1.3400, ChiSquare = 2.4739e-01 1.G81 H = 7.578(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.4730e-01 1.G81 N = 105(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.2754e-01 1.K82 C = 179.1(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.1870e-01 1.K82 CA = 58.6(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.5325e-01 1.K82 H = 7.719(D), Expected = 8.19, Std = 0.6000, ChiSquare = 4.3245e-01 1.K82 N = 120.47(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.7773e-01 1.V83 CA = 65.1(D), Expected = 62.49, Std = 2.8600, ChiSquare = 3.6146e-01 1.V83 H = 8.153(D), Expected = 8.29, Std = 0.6700, ChiSquare = 8.3798e-01 1.V83 N = 118.16(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.1157e-01 1.M84 CA = 56.3(D), Expected = 56.11, Std = 2.2300, ChiSquare = 9.3210e-01 1.M84 H = 8.346(D), Expected = 8.26, Std = 0.6000, ChiSquare = 8.8603e-01 1.M84 N = 116.06(D), Expected = 120.09, Std = 3.5700, ChiSquare = 2.5896e-01