Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Anomalous PRTL>> M 0.74 A 0.24 C Shift Assignments>> C :: 171.36(D) CA :: 54.33 CB :: 32.50 CG :: 30.25 CE :: 15.87 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) N Shift Assignments>> N :: 39.95(A) Ave N Shift Values>> N :: 120.1(3.88) 1.Q2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> E 0.61 Q 0.38 C Shift Assignments>> C :: 175.08(D) CA :: 55.88 CB :: 30.45 CG :: 35.34 CD :: 180.44(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.311 HE21 :: 7.862 HE22 :: 6.949 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 125.24(D) NE2 :: 113.22(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Y3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> Y 0.58 G 0.41 C Shift Assignments>> C :: 174.98(D) CA :: 57.01 CB :: 43.67 CG :: 128.52 CD1 :: 134.72 CD2 :: 131.97 CE1 :: 118.34 CE2 :: 118.34 CZ :: 158.33 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.001 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 123.34(D) Ave N Shift Values>> N :: 120.79(4.69) 1.K4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> K 0.89 G 0.07 M 0.02 HN Overlap>> 1.A34 1.A34 C Shift Assignments>> C :: 173.31(D) CA :: 54.88 CB :: 36.25 CG :: 25.65 CD :: 29.08 CE :: 42.37 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.151 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.67(D) NZ :: 33.14 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> L 0.92 G 0.05 HN Overlap>> 1.L7 1.L7 C Shift Assignments>> C :: 174.80(D) CA :: 52.97 CB :: 42.54 CG :: 27.44 CD1 :: 25.95 CD2 :: 25.05 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.136 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.98(D) Ave N Shift Values>> N :: 121.98(4.07) 1.I6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> I 0.99 C Shift Assignments>> C :: 175.31(D) CA :: 59.97 CB :: 37.85 CG1 :: 27.47 CG2 :: 17.59 CD1 :: 12.77 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.942 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 126.26(D) Ave N Shift Values>> N :: 121.6(4.72) 1.L7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> L 0.87 G 0.09 K 0.02 HN Overlap>> 1.L5 1.L5 C Shift Assignments>> C :: 175.12(D) CA :: 54.66 CB :: 42.90 CG :: 27.18 CD1 :: 26.94 CD2 :: 25.11 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.173 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.08(D) Ave N Shift Values>> N :: 121.98(4.07) 1.N8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> N 0.85 D 0.14 C Shift Assignments>> C :: 176.43(D) CA :: 50.72 CB :: 38.37 CG :: 176.55 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.974 HD21 :: 7.723 HD22 :: 6.654 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 125.11(D) ND2 :: 110.85(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> G 0.66 L 0.26 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.22(D) CA :: 44.58 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.137 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.62(D) Ave N Shift Values>> N :: 109.91(4.29) 1.K10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> K 0.95 M 0.02 G 0.02 C Shift Assignments>> C :: 179.17(D) CA :: 59.27 CB :: 32.85 CG :: 25.83 CD :: 29.15 CE :: 42.07 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.882 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.07(D) NZ :: 33.13 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 173.42(D) CA :: 61.91 CB :: 69.49 CG2 :: 22.63 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.943 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 106.40(D) Ave N Shift Values>> N :: 115.7(5.05) 1.L12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> L 0.8 G 0.11 A 0.07 C Shift Assignments>> C :: 173.85(D) CA :: 54.43 CB :: 43.07 CG :: 27.93 CD1 :: 26.09 CD2 :: 23.01 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.323 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.76(D) Ave N Shift Values>> N :: 121.98(4.07) 1.K13 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Anomalous PRTL>> G 0.9 K 0.07 M 0.01 C Shift Assignments>> C :: 175.83(D) CA :: 53.34 CB :: 38.83 CG :: 26.12 CD :: 29.76 CE :: 43.00 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.835 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.25(D) NZ :: 31.33(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> G 0.77 L 0.18 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 171.37(D) CA :: 44.89 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.498 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.61(D) Ave N Shift Values>> N :: 109.91(4.29) 1.E15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> E 0.88 Q 0.08 D 0.01 C Shift Assignments>> C :: 174.11(D) CA :: 53.89 CB :: 34.16 CG :: 35.14 CD :: 181.88 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.796 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.07(D) Ave N Shift Values>> N :: 120.68(3.68) 1.T16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.04(D) CA :: 60.12 CB :: 70.51 CG2 :: 20.07 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.806 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.18(D) Ave N Shift Values>> N :: 115.7(5.05) 1.T17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.25(D) CA :: 60.32 CB :: 72.64 CG2 :: 21.79 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.332 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.05(D) Ave N Shift Values>> N :: 115.7(5.05) 1.T18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 171.27(D) CA :: 61.31 CB :: 70.84 CG2 :: 18.91 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.130 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.26(D) Ave N Shift Values>> N :: 115.7(5.05) 1.E19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> E 0.93 Q 0.06 C Shift Assignments>> C :: 175.90(D) CA :: 54.33 CB :: 30.56 CG :: 35.75 CD :: 182.18 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.775 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.35(D) Ave N Shift Values>> N :: 120.68(3.68) 1.A20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> L 0.63 A 0.14 K 0.12 M 0.08 C Shift Assignments>> C :: 177.79(D) CA :: 50.69 CB :: 23.67 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.318 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.88(D) Ave N Shift Values>> N :: 123.23(3.7) 1.V21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> V 0.99 HN Overlap>> 1.E27 1.E27 C Shift Assignments>> C :: 175.10(D) CA :: 63.47 CB :: 31.96 CG1 :: 20.20 CG2 :: 21.22 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.568 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 116.28(D) Ave N Shift Values>> N :: 121.02(4.96) 1.D22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> D 0.9 G 0.06 N 0.02 C Shift Assignments>> C :: 175.08(D) CA :: 52.53 CB :: 42.30 CG :: 179.88 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.215 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 115.52(D) Ave N Shift Values>> N :: 120.73(4.2) 1.A23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> M 0.48 A 0.47 I 0.02 C Shift Assignments>> C :: 179.73(D) CA :: 54.55 CB :: 18.20 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.180 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.82(D) Ave N Shift Values>> N :: 123.23(3.7) 1.A24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> M 0.48 A 0.48 I 0.02 C Shift Assignments>> C :: 181.53(D) CA :: 54.54 CB :: 18.20 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.992 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.75(D) Ave N Shift Values>> N :: 123.23(3.7) 1.T25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.92(D) CA :: 67.23 CB :: 67.82 CG2 :: 21.38 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.512 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.37(D) Ave N Shift Values>> N :: 115.7(5.05) 1.A26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> M 0.6 A 0.34 I 0.04 C Shift Assignments>> C :: 177.28(D) CA :: 55.02 CB :: 17.55 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.231 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.99(D) Ave N Shift Values>> N :: 123.23(3.7) 1.E27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> E 0.87 Q 0.12 HN Overlap>> 1.V21 1.V21 C Shift Assignments>> C :: 177.82(D) CA :: 59.09 CB :: 29.06 CG :: 35.54 CD :: 181.73 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.618 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.35(D) Ave N Shift Values>> N :: 120.68(3.68) 1.K28 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.9 G 0.06 M 0.03 C Shift Assignments>> C :: 179.24(D) CA :: 60.19 CB :: 32.79 CG :: 26.47 CD :: 30.07 CE :: 42.282 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 6.990 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.38(D) NZ :: 32.57(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 178.98(D) CA :: 66.31 CB :: 31.92 CG1 :: 22.19 CG2 :: 20.99 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.444 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.34(D) Ave N Shift Values>> N :: 121.02(4.96) 1.F30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> F 0.99 C Shift Assignments>> C :: 179.09(D) CA :: 57.54 CB :: 37.49 CG :: 138.38 CD1 :: 132.33 CD2 :: 132.33 CE1 :: 130.90 CE2 :: 130.90 CZ :: 130.90 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.647 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.68(D) Ave N Shift Values>> N :: 120.69(4.18) 1.K31 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.96 M 0.02 G 0.01 C Shift Assignments>> C :: 179.57(D) CA :: 60.11 CB :: 31.61 CG :: 27.25 CD :: 29.30 CE :: 41.24 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.029 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.76(D) NZ :: 32.20(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> Q 0.62 E 0.37 C Shift Assignments>> C :: 177.58(D) CA :: 58.92 CB :: 28.97 CG :: 34.18 CD :: 180.04(D) Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.829 HE21 :: 7.993 HE22 :: 6.825 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.29(D) NE2 :: 115.61(D) Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Y33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> Y 0.99 C Shift Assignments>> C :: 178.82(D) CA :: 61.59 CB :: 36.98 CG :: 129.82 CD1 :: 132.53 CD2 :: 132.53 CE1 :: 118.69 CE2 :: 118.69 CZ :: 159.36 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.597 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.99(D) Ave N Shift Values>> N :: 120.79(4.69) 1.A34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> M 0.66 A 0.23 I 0.08 V 0.01 HN Overlap>> 1.K4 1.K4 C Shift Assignments>> C :: 179.62(D) CA :: 56.07 CB :: 18.10 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.098 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.68(D) Ave N Shift Values>> N :: 123.23(3.7) 1.N35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> N 0.5 D 0.49 C Shift Assignments>> C :: 179.56(D) CA :: 57.04 CB :: 39.25 CG :: 176.11(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.383 HD21 :: 7.595 HD22 :: 7.147 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.20(D) ND2 :: 113.20(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> N 0.48 D 0.46 E 0.05 C Shift Assignments>> C :: 176.18(D) CA :: 55.91 CB :: 38.31 CG :: 177.80 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 9.022 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.08(D) Ave N Shift Values>> N :: 120.73(4.2) 1.N37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> N 0.5 D 0.49 C Shift Assignments>> C :: 174.28(D) CA :: 53.51 CB :: 40.35 CG :: 176.88(D) Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.233 HD21 :: 6.455 HD22 :: 5.798 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.04(D) ND2 :: 114.59(D) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> G 0.93 L 0.05 C Shift Assignments>> C :: 174.03(D) CA :: 46.80 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.873 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.35(D) Ave N Shift Values>> N :: 109.91(4.29) 1.V39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> V 0.99 C Shift Assignments>> C :: 175.20(D) CA :: 61.72 CB :: 31.94 CG1 :: 21.94 CG2 :: 18.20 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.194 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.79(D) Ave N Shift Values>> N :: 121.02(4.96) 1.D40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> D 0.96 G 0.02 N 0.01 C Shift Assignments>> C :: 174.89(D) CA :: 52.77 CB :: 41.71 CG :: 180.73 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.991 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 131.05(D) Ave N Shift Values>> N :: 120.73(4.2) 1.G41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> G 0.83 L 0.13 F 0.01 C Shift Assignments>> C :: 172.81(D) CA :: 45.10 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.817 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.10(D) Ave N Shift Values>> N :: 109.91(4.29) 1.E42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> E 0.9 Q 0.08 HN Overlap>> 1.A48 1.A48 C Shift Assignments>> C :: 177.94(D) CA :: 55.10 CB :: 31.48 CG :: 35.68 CD :: 181.82 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.572 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.02(D) Ave N Shift Values>> N :: 120.68(3.68) 1.W43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> W 0.99 C Shift Assignments>> C :: 177.42(D) CA :: 57.46 CB :: 33.81 CG :: 111.78 CD1 :: 127.17 CD2 :: 129.71 CE2 :: 138.49 CE3 :: 119.87 CZ2 :: 114.71 CZ3 :: 120.63 CH2 :: 123.17 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.182 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 124.95(D) NE1 :: 131.65 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.T44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.03(D) CA :: 60.94 CB :: 73.09 CG2 :: 21.12 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.898 HG1 :: 6.536 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 109.21(D) Ave N Shift Values>> N :: 115.7(5.05) 1.Y45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> Y 0.92 G 0.07 C Shift Assignments>> C :: 171.91(D) CA :: 57.84 CB :: 42.62 CG :: 127.79 CD1 :: 132.51 CD2 :: 132.19 CE1 :: 118.79 CE2 :: 116.22 CZ :: 157.53 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.235 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 118.61(D) Ave N Shift Values>> N :: 120.79(4.69) 1.D46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> D 0.73 G 0.25 N 0.01 C Shift Assignments>> C :: 176.30(D) CA :: 50.89 CB :: 42.60 CG :: 180.17 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.378 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 126.34(D) Ave N Shift Values>> N :: 120.73(4.2) 1.D47 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> D 0.81 G 0.17 N 0.01 C Shift Assignments>> C :: 177.51(D) CA :: 54.64 CB :: 43.00 CG :: 179.84 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.646 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 123.39(D) Ave N Shift Values>> N :: 120.73(4.2) 1.A48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> A 0.6 M 0.37 HN Overlap>> 1.E42 1.E42 C Shift Assignments>> C :: 179.70(D) CA :: 53.99 CB :: 19.00 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.565 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.98(D) Ave N Shift Values>> N :: 123.23(3.7) 1.T49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.84(D) CA :: 60.27 CB :: 69.90 CG2 :: 21.57 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 6.923 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 104.23(D) Ave N Shift Values>> N :: 115.7(5.05) 1.K50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> L 0.58 G 0.25 K 0.14 C Shift Assignments>> C :: 175.47(D) CA :: 55.59 CB :: 28.03 CG :: 24.39 CD :: 28.29 CE :: 43.33 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.940 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.71(D) NZ :: 33.86 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.44(D) CA :: 62.47 CB :: 71.71 CG2 :: 21.29 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.367 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.00(D) Ave N Shift Values>> N :: 115.7(5.05) 1.F52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> F 0.84 G 0.15 C Shift Assignments>> C :: 175.81(D) CA :: 56.58 CB :: 43.06 CG :: 140.02 CD1 :: 131.62 CD2 :: 131.62 CE1 :: 130.46 CE2 :: 130.46 CZ :: 130.46 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 10.655 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 130.28(D) Ave N Shift Values>> N :: 120.69(4.18) 1.T53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.25(D) CA :: 60.39 CB :: 71.89 CG2 :: 21.10 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.215 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.21(D) Ave N Shift Values>> N :: 115.7(5.05) 1.V54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> V 0.94 A 0.04 C Shift Assignments>> C :: 172.62(D) CA :: 58.48 CB :: 32.72 CG1 :: 21.86 CG2 :: 19.75 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.096 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.43(D) Ave N Shift Values>> N :: 121.02(4.96) 1.T55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.17(D) CA :: 61.32 CB :: 72.09 CG2 :: 21.51 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.357 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 124.10(D) Ave N Shift Values>> N :: 115.7(5.05) 1.E56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Duplicate PRTL>> E 0.88 D 0.11 C Shift Assignments>> C :: 180.50 CA :: 57.56 CB :: 33.31 CG :: 38.81 CD :: 183.20 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.841 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 131.08(D) Ave N Shift Values>> N :: 120.68(3.68) ########################################################################### Overall Results: #Consistent: 0 #Clerical: 52 #Suspicious: 0 #Anomalous: 4 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 56 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 56 #Suspicious: 0 C Shift Results: #Consistent: 215 #Duplicate: 59 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 66 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 4 #Duplicate: 60 #Unknown: 0 #Suspicious: 0 #Anomalous: 4 Error Summary: 1.M1 C = 171.36(D), Expected = 176.30, Std = 2.1300, ChiSquare = 2.0382e-02 1.M1 N = 39.95(A), Expected = 120.10, Std = 3.8800, ChiSquare = 0.0000e+00 1.Q2 C = 175.08(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.0390e-01 1.Q2 CD = 180.44(D), Expected = 179.68, Std = 1.1700, ChiSquare = 5.1597e-01 1.Q2 N = 125.24(D), Expected = 119.92, Std = 4.0100, ChiSquare = 1.8461e-01 1.Q2 NE2 = 113.22(D), Expected = 111.81, Std = 2.2000, ChiSquare = 5.2158e-01 1.Y3 C = 174.98(D), Expected = 175.39, Std = 1.8900, ChiSquare = 8.2826e-01 1.Y3 N = 123.34(D), Expected = 120.79, Std = 4.6900, ChiSquare = 5.8664e-01 1.K4 C = 173.31(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.2439e-01 1.K4 N = 122.67(D), Expected = 121.16, Std = 4.1100, ChiSquare = 7.1332e-01 1.L5 C = 174.80(D), Expected = 176.97, Std = 2.0900, ChiSquare = 2.9914e-01 1.L5 N = 126.98(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.1926e-01 1.I6 C = 175.31(D), Expected = 175.82, Std = 1.9500, ChiSquare = 7.9368e-01 1.I6 N = 126.26(D), Expected = 121.60, Std = 4.7200, ChiSquare = 3.2350e-01 1.L7 C = 175.12(D), Expected = 176.97, Std = 2.0900, ChiSquare = 3.7607e-01 1.L7 N = 127.08(D), Expected = 121.98, Std = 4.0700, ChiSquare = 2.1018e-01 1.N8 C = 176.43(D), Expected = 175.16, Std = 1.7600, ChiSquare = 4.7055e-01 1.N8 N = 125.11(D), Expected = 119.13, Std = 4.4200, ChiSquare = 1.7607e-01 1.N8 ND2 = 110.85(D), Expected = 112.83, Std = 2.6000, ChiSquare = 4.4634e-01 1.G9 C = 173.22(D), Expected = 174.04, Std = 1.9400, ChiSquare = 6.7253e-01 1.G9 N = 109.62(D), Expected = 109.91, Std = 4.2900, ChiSquare = 9.4611e-01 1.K10 C = 179.17(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.8618e-01 1.K10 N = 121.07(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.8253e-01 1.T11 C = 173.42(D), Expected = 174.60, Std = 1.8000, ChiSquare = 5.1211e-01 1.T11 N = 106.40(D), Expected = 115.70, Std = 5.0500, ChiSquare = 6.5536e-02 1.L12 C = 173.85(D), Expected = 176.97, Std = 2.0900, ChiSquare = 1.3548e-01 1.L12 N = 127.76(D), Expected = 121.98, Std = 4.0700, ChiSquare = 1.5556e-01 1.K13 C = 175.83(D), Expected = 176.46, Std = 2.0500, ChiSquare = 7.5860e-01 1.K13 N = 123.25(D), Expected = 121.16, Std = 4.1100, ChiSquare = 6.1109e-01 1.K13 NZ = 31.33(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.3933e-01 1.G14 C = 171.37(D), Expected = 174.04, Std = 1.9400, ChiSquare = 1.6873e-01 1.G14 N = 105.61(D), Expected = 109.91, Std = 4.2900, ChiSquare = 3.1618e-01 1.E15 C = 174.11(D), Expected = 176.93, Std = 2.1100, ChiSquare = 1.8139e-01 1.E15 N = 121.07(D), Expected = 120.68, Std = 3.6800, ChiSquare = 9.1560e-01 1.T16 C = 172.04(D), Expected = 174.60, Std = 1.8000, ChiSquare = 1.5496e-01 1.T16 N = 115.18(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.1799e-01 1.T17 C = 174.25(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.4583e-01 1.T17 N = 116.05(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.4475e-01 1.T18 C = 171.27(D), Expected = 174.60, Std = 1.8000, ChiSquare = 6.4314e-02 1.T18 N = 116.26(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.1170e-01 1.E19 C = 175.90(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.2544e-01 1.E19 N = 125.35(D), Expected = 120.68, Std = 3.6800, ChiSquare = 2.0443e-01 1.A20 C = 177.79(D), Expected = 177.80, Std = 2.1800, ChiSquare = 9.9634e-01 1.A20 N = 125.88(D), Expected = 123.23, Std = 3.7000, ChiSquare = 4.7386e-01 1.V21 C = 175.10(D), Expected = 175.69, Std = 2.0300, ChiSquare = 7.7133e-01 1.V21 N = 116.28(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.3925e-01 1.D22 C = 175.08(D), Expected = 176.41, Std = 1.7700, ChiSquare = 4.5240e-01 1.D22 N = 115.52(D), Expected = 120.73, Std = 4.2000, ChiSquare = 2.1480e-01 1.A23 C = 179.73(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.7598e-01 1.A23 N = 122.82(D), Expected = 123.23, Std = 3.7000, ChiSquare = 9.1177e-01 1.A24 C = 181.53(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.7079e-02 1.A24 N = 120.75(D), Expected = 123.23, Std = 3.7000, ChiSquare = 5.0269e-01 1.T25 C = 175.92(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.6336e-01 1.T25 N = 117.37(D), Expected = 115.70, Std = 5.0500, ChiSquare = 7.4088e-01 1.A26 C = 177.28(D), Expected = 177.80, Std = 2.1800, ChiSquare = 8.1147e-01 1.A26 N = 123.99(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.3726e-01 1.E27 C = 177.82(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.7317e-01 1.E27 N = 116.35(D), Expected = 120.68, Std = 3.6800, ChiSquare = 2.3934e-01 1.K28 C = 179.24(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.7507e-01 1.K28 N = 117.38(D), Expected = 121.16, Std = 4.1100, ChiSquare = 3.5773e-01 1.K28 NZ = 32.57(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.5346e-01 1.V29 C = 178.98(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.0508e-01 1.V29 N = 119.34(D), Expected = 121.02, Std = 4.9600, ChiSquare = 7.3483e-01 1.F30 C = 179.09(D), Expected = 175.49, Std = 2.1300, ChiSquare = 9.1001e-02 1.F30 N = 118.68(D), Expected = 120.69, Std = 4.1800, ChiSquare = 6.3061e-01 1.K31 C = 179.57(D), Expected = 176.46, Std = 2.0500, ChiSquare = 1.2925e-01 1.K31 N = 120.76(D), Expected = 121.16, Std = 4.1100, ChiSquare = 9.2247e-01 1.K31 NZ = 32.20(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.4921e-01 1.Q32 C = 177.58(D), Expected = 176.39, Std = 1.9600, ChiSquare = 5.4376e-01 1.Q32 CD = 180.04(D), Expected = 179.68, Std = 1.1700, ChiSquare = 7.5832e-01 1.Q32 N = 121.29(D), Expected = 119.92, Std = 4.0100, ChiSquare = 7.3262e-01 1.Q32 NE2 = 115.61(D), Expected = 111.81, Std = 2.2000, ChiSquare = 8.4119e-02 1.Y33 C = 178.82(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.9553e-02 1.Y33 N = 120.99(D), Expected = 120.79, Std = 4.6900, ChiSquare = 9.6599e-01 1.A34 C = 179.62(D), Expected = 177.80, Std = 2.1800, ChiSquare = 4.0380e-01 1.A34 N = 122.68(D), Expected = 123.23, Std = 3.7000, ChiSquare = 8.8183e-01 1.N35 C = 179.56(D), Expected = 175.16, Std = 1.7600, ChiSquare = 1.2419e-02 1.N35 CG = 176.11(D), Expected = 176.61, Std = 1.3300, ChiSquare = 7.0696e-01 1.N35 N = 118.20(D), Expected = 119.13, Std = 4.4200, ChiSquare = 8.3335e-01 1.N35 ND2 = 113.20(D), Expected = 112.83, Std = 2.6000, ChiSquare = 8.8684e-01 1.D36 C = 176.18(D), Expected = 176.41, Std = 1.7700, ChiSquare = 8.9661e-01 1.D36 N = 121.08(D), Expected = 120.73, Std = 4.2000, ChiSquare = 9.3359e-01 1.N37 C = 174.28(D), Expected = 175.16, Std = 1.7600, ChiSquare = 6.1707e-01 1.N37 CG = 176.88(D), Expected = 176.61, Std = 1.3300, ChiSquare = 8.3913e-01 1.N37 N = 115.04(D), Expected = 119.13, Std = 4.4200, ChiSquare = 3.5479e-01 1.N37 ND2 = 114.59(D), Expected = 112.83, Std = 2.6000, ChiSquare = 4.9845e-01 1.G38 C = 174.03(D), Expected = 174.04, Std = 1.9400, ChiSquare = 9.9589e-01 1.G38 N = 108.35(D), Expected = 109.91, Std = 4.2900, ChiSquare = 7.1613e-01 1.V39 C = 175.20(D), Expected = 175.69, Std = 2.0300, ChiSquare = 8.0926e-01 1.V39 N = 121.79(D), Expected = 121.02, Std = 4.9600, ChiSquare = 8.7663e-01 1.D40 C = 174.89(D), Expected = 176.41, Std = 1.7700, ChiSquare = 3.9047e-01 1.D40 N = 131.05(D), Expected = 120.73, Std = 4.2000, ChiSquare = 1.4005e-02 1.G41 C = 172.81(D), Expected = 174.04, Std = 1.9400, ChiSquare = 5.2607e-01 1.G41 N = 108.10(D), Expected = 109.91, Std = 4.2900, ChiSquare = 6.7309e-01 1.E42 C = 177.94(D), Expected = 176.93, Std = 2.1100, ChiSquare = 6.3217e-01 1.E42 N = 119.02(D), Expected = 120.68, Std = 3.6800, ChiSquare = 6.5193e-01 1.W43 C = 177.42(D), Expected = 176.10, Std = 1.8900, ChiSquare = 4.8492e-01 1.W43 N = 124.95(D), Expected = 121.87, Std = 4.5800, ChiSquare = 5.0127e-01 1.T44 C = 174.03(D), Expected = 174.60, Std = 1.8000, ChiSquare = 7.5150e-01 1.T44 N = 109.21(D), Expected = 115.70, Std = 5.0500, ChiSquare = 1.9874e-01 1.Y45 C = 171.91(D), Expected = 175.39, Std = 1.8900, ChiSquare = 6.5582e-02 1.Y45 N = 118.61(D), Expected = 120.79, Std = 4.6900, ChiSquare = 6.4206e-01 1.D46 C = 176.30(D), Expected = 176.41, Std = 1.7700, ChiSquare = 9.5045e-01 1.D46 N = 126.34(D), Expected = 120.73, Std = 4.2000, ChiSquare = 1.8164e-01 1.D47 C = 177.51(D), Expected = 176.41, Std = 1.7700, ChiSquare = 5.3429e-01 1.D47 N = 123.39(D), Expected = 120.73, Std = 4.2000, ChiSquare = 5.2652e-01 1.A48 C = 179.70(D), Expected = 177.80, Std = 2.1800, ChiSquare = 3.8345e-01 1.A48 N = 118.98(D), Expected = 123.23, Std = 3.7000, ChiSquare = 2.5070e-01 1.T49 C = 175.84(D), Expected = 174.60, Std = 1.8000, ChiSquare = 4.9089e-01 1.T49 N = 104.23(D), Expected = 115.70, Std = 5.0500, ChiSquare = 2.3130e-02 1.K50 C = 175.47(D), Expected = 176.46, Std = 2.0500, ChiSquare = 6.2915e-01 1.K50 N = 119.71(D), Expected = 121.16, Std = 4.1100, ChiSquare = 7.2424e-01 1.T51 C = 174.44(D), Expected = 174.60, Std = 1.8000, ChiSquare = 9.2917e-01 1.T51 N = 112.00(D), Expected = 115.70, Std = 5.0500, ChiSquare = 4.6376e-01 1.F52 C = 175.81(D), Expected = 175.49, Std = 2.1300, ChiSquare = 8.8058e-01 1.F52 N = 130.28(D), Expected = 120.69, Std = 4.1800, ChiSquare = 2.1776e-02 1.T53 C = 172.25(D), Expected = 174.60, Std = 1.8000, ChiSquare = 1.9170e-01 1.T53 N = 112.21(D), Expected = 115.70, Std = 5.0500, ChiSquare = 4.8951e-01 1.V54 C = 172.62(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.3045e-01 1.V54 N = 118.43(D), Expected = 121.02, Std = 4.9600, ChiSquare = 6.0155e-01 1.T55 C = 174.17(D), Expected = 174.60, Std = 1.8000, ChiSquare = 8.1119e-01 1.T55 N = 124.10(D), Expected = 115.70, Std = 5.0500, ChiSquare = 9.6239e-02 1.E56 N = 131.08(D), Expected = 120.68, Std = 3.6800, ChiSquare = 4.7120e-03