Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> C :: 174.564 CA :: 61.983 CB :: 69.951 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.56 P 0.36 K 0.02 R 0.01 HN Overlap>> 1.I68 1.K72 1.I68 1.K72 C Shift Assignments>> C :: 176.071 CA :: 62.355 CB :: 32.632 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 :: 8.294 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 :: 123.147 Ave N Shift Values>> N :: 121.14(4.54) 1.Q4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.25 E 0.21 R 0.2 L 0.02 I 0.01 C Shift Assignments>> C :: 175.942 CA :: 55.763 CB :: 29.300 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 :: 8.502 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 :: 124.742 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.502 CA :: 58.379 CB :: 63.755 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.375 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.755 Ave N Shift Values>> N :: 116.28(3.52) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.452 CA :: 58.251 CB :: 63.823 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.420 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 :: 118.154 Ave N Shift Values>> N :: 116.28(3.52) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 C Shift Assignments>> C :: 178.181 CA :: 53.129 CB :: 18.941 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.304 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.814 Ave N Shift Values>> N :: 123.23(3.54) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 Q 0.25 R 0.19 E 0.1 V 0.05 C Shift Assignments>> C :: 176.616 CA :: 56.878 CB :: 32.781 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 :: 8.121 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 :: 119.402 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.22 N 0.13 F 0.12 Y 0.09 K 0.08 C Shift Assignments>> C :: 176.505 CA :: 54.537 CB :: 40.844 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.082 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 :: 120.484 Ave N Shift Values>> N :: 120.65(3.86) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 K 0.22 D 0.17 F 0.11 R 0.1 Y 0.07 N 0.01 HN Overlap>> 1.Y51 1.Y51 1.R52 1.R52 C Shift Assignments>> C :: 177.782 CA :: 55.799 CB :: 42.045 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 :: 8.019 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 :: 122.357 Ave N Shift Values>> N :: 121.86(3.9) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 R 0.25 Q 0.16 E 0.15 V 0.05 HN Overlap>> 1.K40 1.K40 C Shift Assignments>> C :: 176.910 CA :: 56.934 CB :: 32.329 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 :: 8.102 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 :: 120.334 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 E 0.28 Q 0.24 K 0.12 V 0.01 I 0.01 C Shift Assignments>> C :: 176.222 CA :: 56.483 CB :: 30.441 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 :: 7.949 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 :: 120.507 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.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 K 0.19 D 0.18 R 0.15 F 0.08 Y 0.05 N 0.01 C Shift Assignments>> C :: 177.125 CA :: 55.364 CB :: 42.356 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 :: 8.004 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 :: 122.162 Ave N Shift Values>> N :: 121.86(3.9) 1.F14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.35 F 0.34 I 0.1 D 0.08 L 0.07 N 0.03 HN Overlap>> 1.R42 1.R42 C Shift Assignments>> C :: 175.777 CA :: 57.633 CB :: 39.446 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 :: 8.133 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 :: 120.059 Ave N Shift Values>> N :: 120.45(4.18) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.780 CA :: 58.303 CB :: 63.732 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.163 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.196 Ave N Shift Values>> N :: 116.28(3.52) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.09 C Shift Assignments>> C :: 174.184 CA :: 45.402 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.008 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.398 Ave N Shift Values>> N :: 109.67(3.87) 1.T17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.392 CA :: 61.967 CB :: 69.630 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 :: 8.005 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 :: 113.526 Ave N Shift Values>> N :: 115.42(4.75) 1.Q18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.25 R 0.2 E 0.2 L 0.02 I 0.01 HN Overlap>> 1.E76 1.E76 C Shift Assignments>> C :: 175.618 CA :: 55.576 CB :: 29.275 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 :: 8.348 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 :: 122.779 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 Y 0.25 F 0.21 C Shift Assignments>> C :: 176.069 CA :: 61.105 CB :: 38.712 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 :: 8.145 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.094 Ave N Shift Values>> N :: 121.46(4.28) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.520 CA :: 58.112 CB :: 63.801 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.321 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 :: 119.549 Ave N Shift Values>> N :: 116.28(3.52) 1.T21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.215 CA :: 61.765 CB :: 69.588 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 :: 8.129 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 :: 116.215 Ave N Shift Values>> N :: 115.42(4.75) 1.I22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 Y 0.26 F 0.23 C Shift Assignments>> C :: 175.488 CA :: 60.910 CB :: 38.770 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 :: 8.003 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.736 Ave N Shift Values>> N :: 121.46(4.28) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.99 C Shift Assignments>> C :: 177.346 CA :: 52.213 CB :: 19.361 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.315 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.578 Ave N Shift Values>> N :: 123.23(3.54) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.29 E 0.28 Q 0.24 K 0.14 I 0.01 V 0.01 C Shift Assignments>> C :: 176.497 CA :: 56.712 CB :: 30.267 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 :: 8.372 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 :: 121.032 Ave N Shift Values>> N :: 120.67(3.48) 1.SEP25 Overall Status: Residue type SEP not supported. 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.29 Q 0.26 E 0.26 K 0.14 I 0.01 HN Overlap>> 1.E74 1.R67 1.E74 1.R67 C Shift Assignments>> C :: 175.763 CA :: 56.063 CB :: 30.220 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 :: 8.296 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.144 Ave N Shift Values>> N :: 120.67(3.48) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.24 K 0.11 N 0.11 F 0.09 Y 0.06 R 0.01 HN Overlap>> 1.D61 1.D61 C Shift Assignments>> C :: 176.268 CA :: 54.121 CB :: 41.237 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.294 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.869 Ave N Shift Values>> N :: 120.65(3.86) 1.SEP28 Overall Status: Residue type SEP not supported. 1.Q29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.24 R 0.21 E 0.21 L 0.01 I 0.01 HN Overlap>> 1.Q39 1.Q39 C Shift Assignments>> C :: 175.664 CA :: 55.534 CB :: 29.386 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 :: 8.375 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.614 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.28 E 0.27 Q 0.25 K 0.15 I 0.01 V 0.01 HN Overlap>> 1.E70 1.E70 C Shift Assignments>> C :: 176.260 CA :: 56.472 CB :: 30.210 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 :: 8.238 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 :: 121.999 Ave N Shift Values>> N :: 120.67(3.48) 1.SEP31 Overall Status: Residue type SEP not supported. 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 P 0.23 K 0.05 Q 0.02 R 0.02 I 0.01 E 0.01 C Shift Assignments>> C :: 175.511 CA :: 61.854 CB :: 33.090 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 :: 8.187 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 :: 121.430 Ave N Shift Values>> N :: 121.14(4.54) 1.D33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.25 K 0.12 N 0.1 F 0.08 Y 0.06 R 0.02 C Shift Assignments>> C :: 175.503(D) CA :: 53.973(D) CB :: 41.414(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.361(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.375(D) Ave N Shift Values>> N :: 120.65(3.86) 1.SEP34 Overall Status: Residue type SEP not supported. 1.D35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.33 L 0.23 N 0.11 F 0.11 K 0.1 Y 0.08 R 0.01 HN Overlap>> 1.E71 1.E71 C Shift Assignments>> C :: 176.714(D) CA :: 54.495(D) CB :: 41.044(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.459(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.457(D) Ave N Shift Values>> N :: 120.65(3.86) 1.T36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.003(D) CA :: 63.411(D) CB :: 69.161(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 :: 115.133(D) Ave N Shift Values>> N :: 115.42(4.75) 1.D37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.29 L 0.23 F 0.13 K 0.12 Y 0.1 N 0.08 R 0.01 HN Overlap>> 1.E71 1.E71 C Shift Assignments>> C :: 176.941(D) CA :: 55.138(D) CB :: 41.004(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.330(D) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.512(D) Ave N Shift Values>> N :: 120.65(3.86) 1.S38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 175.756(D) CA :: 59.987(D) CB :: 63.311(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.185(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.587(D) Ave N Shift Values>> N :: 116.28(3.52) 1.Q39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.24 Q 0.23 E 0.18 R 0.16 I 0.08 L 0.06 HN Overlap>> 1.Q29 1.Q29 C Shift Assignments>> C :: 177.162(D) CA :: 57.575(D) CB :: 28.397(D) Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.317(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 :: 121.553(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.35 R 0.23 Q 0.16 E 0.14 V 0.09 HN Overlap>> 1.K11 1.K11 C Shift Assignments>> C :: 177.591(D) CA :: 57.739(D) CB :: 32.422(D) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.026(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 :: 120.325(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.28 R 0.25 Q 0.22 K 0.16 I 0.03 V 0.02 C Shift Assignments>> C :: 177.132(D) CA :: 57.616(D) CB :: 30.087(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 :: 8.029(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.879(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.R42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.29 R 0.27 Q 0.22 K 0.14 I 0.03 V 0.02 HN Overlap>> 1.F14 1.F14 C Shift Assignments>> C :: 177.353(D) CA :: 57.534(D) CB :: 30.251(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 :: 8.050(D) Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.049(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.E43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.26 Q 0.23 R 0.21 K 0.2 I 0.05 V 0.01 C Shift Assignments>> C :: 177.376(D) CA :: 57.780(D) CB :: 29.677(D) Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.165(D) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.902(D) Ave N Shift Values>> N :: 120.67(3.48) 1.I44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.71 Y 0.15 F 0.12 C Shift Assignments>> C :: 177.269(D) CA :: 62.488(D) CB :: 38.310(D) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.974(D) Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.863(D) Ave N Shift Values>> N :: 121.46(4.28) 1.L45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.25 K 0.24 D 0.16 F 0.12 R 0.1 Y 0.08 N 0.01 C Shift Assignments>> C :: 177.927(D) CA :: 56.080(D) CB :: 41.988(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 :: 8.110(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.132(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.394 CA :: 59.050 CB :: 63.474 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.967 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.694 Ave N Shift Values>> N :: 116.28(3.52) 1.R47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 E 0.25 Q 0.23 K 0.15 V 0.01 C Shift Assignments>> C :: 175.996 CA :: 55.990 CB :: 30.723 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 :: 7.880 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 :: 121.620 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.R48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 Q 0.29 E 0.2 K 0.16 HN Overlap>> 1.E75 1.E75 C Shift Assignments>> C :: 174.257 CA :: 54.139 CB :: 30.107 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 :: 8.105 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 :: 122.665 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.P49 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 176.823 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.352 CA :: 58.265 CB :: 63.579 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.254 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.059 Ave N Shift Values>> N :: 116.28(3.52) 1.Y51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.37 F 0.32 I 0.16 D 0.03 E 0.03 L 0.03 N 0.02 HN Overlap>> 1.L10 1.L58 1.L10 1.L58 C Shift Assignments>> C :: 175.481 CA :: 58.091 CB :: 38.669 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 :: 8.054 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 :: 122.270 Ave N Shift Values>> N :: 120.52(4.2) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 E 0.25 Q 0.21 K 0.18 V 0.01 HN Overlap>> 1.L10 1.L10 C Shift Assignments>> C :: 175.503 CA :: 56.039 CB :: 30.927 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 :: 7.983 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 :: 122.415 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.K53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 Q 0.27 R 0.19 E 0.09 V 0.04 HN Overlap>> 1.E75 1.E75 C Shift Assignments>> C :: 176.214 CA :: 56.572 CB :: 32.852 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 :: 8.139 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.793 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 Y 0.25 F 0.21 E 0.01 C Shift Assignments>> C :: 176.046 CA :: 61.030 CB :: 38.546 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 :: 8.070 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.495 Ave N Shift Values>> N :: 121.46(4.28) 1.L55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.2 K 0.19 R 0.12 F 0.08 Y 0.06 N 0.02 C Shift Assignments>> C :: 176.841 CA :: 55.149 CB :: 42.175 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 :: 8.206 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 :: 125.754 Ave N Shift Values>> N :: 121.86(3.9) 1.N56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.21 F 0.08 Y 0.08 L 0.06 C Shift Assignments>> C :: 174.643 CA :: 53.356 CB :: 38.956 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 :: 8.276 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.177 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.34 L 0.22 N 0.13 F 0.1 K 0.08 Y 0.08 C Shift Assignments>> C :: 176.218(D) CA :: 54.314(D) CB :: 40.954(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.218(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 :: 120.410(D) Ave N Shift Values>> N :: 120.65(3.86) 1.L58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.27 K 0.21 D 0.2 F 0.1 R 0.1 Y 0.07 N 0.02 HN Overlap>> 1.Y51 1.Y51 C Shift Assignments>> C :: 177.644(D) CA :: 55.425(D) CB :: 42.012(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 :: 8.154(D) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.308(D) Ave N Shift Values>> N :: 121.86(3.9) 1.S59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.704(D) CA :: 58.640(D) CB :: 63.655(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.232(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.127(D) Ave N Shift Values>> N :: 116.28(3.52) 1.S60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 174.046(D) CA :: 58.482(D) CB :: 63.726(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.201(D) Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.407(D) Ave N Shift Values>> N :: 116.28(3.52) 1.D61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.35 L 0.23 N 0.13 K 0.09 F 0.09 Y 0.07 R 0.01 HN Overlap>> 1.D27 1.D27 C Shift Assignments>> C :: 175.365(D) CA :: 54.070(D) CB :: 41.086(D) Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.197(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 :: 121.887(D) Ave N Shift Values>> N :: 120.65(3.86) 1.A62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.99 C Shift Assignments>> C :: 175.243(D) CA :: 50.463(D) CB :: 18.232(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.014(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.974(D) Ave N Shift Values>> N :: 123.23(3.54) 1.P63 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 177.587 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.13 R 0.02 F 0.01 C Shift Assignments>> C :: 173.721 CA :: 45.073 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.372 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.049 Ave N Shift Values>> N :: 109.67(3.87) 1.V65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.34 K 0.25 R 0.15 Q 0.1 E 0.09 P 0.02 HN Overlap>> 1.T77 1.T77 C Shift Assignments>> C :: 174.348 CA :: 59.693 CB :: 32.545 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 :: 7.816 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.770 Ave N Shift Values>> N :: 121.14(4.54) 1.P66 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.33 E 0.24 Q 0.2 K 0.19 V 0.01 HN Overlap>> 1.E74 1.E74 1.E70 1.E26 1.E70 1.E26 C Shift Assignments>> C :: 176.168 CA :: 55.859 CB :: 31.009 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 :: 8.359 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 :: 122.075 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.I68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.5 Y 0.25 F 0.21 E 0.01 HN Overlap>> 1.K72 1.V3 1.K72 1.V3 C Shift Assignments>> C :: 176.038 CA :: 60.996 CB :: 38.619 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 :: 8.230 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.141 Ave N Shift Values>> N :: 121.46(4.28) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.28 E 0.27 Q 0.25 K 0.15 I 0.01 V 0.01 C Shift Assignments>> C :: 176.054 CA :: 56.388 CB :: 30.147 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 :: 8.486 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 :: 125.007 Ave N Shift Values>> N :: 120.67(3.48) 1.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 E 0.27 Q 0.25 K 0.13 I 0.01 V 0.01 HN Overlap>> 1.E74 1.R67 1.E30 1.E74 1.R67 1.E30 C Shift Assignments>> C :: 176.095 CA :: 56.271 CB :: 30.353 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 :: 8.346 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.010 Ave N Shift Values>> N :: 120.67(3.48) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.27 Q 0.26 E 0.26 K 0.16 I 0.01 HN Overlap>> 1.D35 1.D35 1.D37 1.D37 C Shift Assignments>> C :: 175.969 CA :: 56.252 CB :: 30.081 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 :: 8.383 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.465 Ave N Shift Values>> N :: 120.67(3.48) 1.K72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.4 K 0.37 R 0.13 E 0.04 V 0.02 HN Overlap>> 1.I68 1.I68 1.V3 1.V3 C Shift Assignments>> C :: 176.386 CA :: 55.834 CB :: 33.426 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 :: 8.329 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.136 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.SEP73 Overall Status: Residue type SEP not supported. 1.E74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 E 0.26 Q 0.23 K 0.15 V 0.01 HN Overlap>> 1.R67 1.E70 1.E26 1.R67 1.E70 1.E26 C Shift Assignments>> C :: 175.544 CA :: 56.141 CB :: 30.691 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 :: 8.350 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.086 Ave N Shift Values>> N :: 120.67(3.48) 1.E75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.31 E 0.27 Q 0.23 K 0.15 V 0.01 I 0.01 HN Overlap>> 1.K53 1.K53 1.R48 1.R48 C Shift Assignments>> C :: 176.214 CA :: 56.408 CB :: 30.649 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 :: 8.124 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.713 Ave N Shift Values>> N :: 120.67(3.48) 1.E76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.28 E 0.27 Q 0.25 K 0.14 I 0.01 V 0.01 HN Overlap>> 1.Q18 1.Q18 C Shift Assignments>> C :: 175.748 CA :: 56.486 CB :: 30.224 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 :: 8.430 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.832 Ave N Shift Values>> N :: 120.67(3.48) 1.T77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 1.V65 1.V65 C Shift Assignments>> C :: 179.130 CA :: 63.143 CB :: 70.613 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.817 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 :: 120.754 Ave N Shift Values>> N :: 115.42(4.75) ########################################################################### Overall Results: #Consistent: 54 #Clerical: 18 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 68 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 72 #Suspicious: 0 C Shift Results: #Consistent: 150 #Duplicate: 54 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 49 #Duplicate: 18 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 49 #Duplicate: 18 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D33 C = 175.503(D), Expected = 176.40, Std = 1.7500, ChiSquare = 6.0825e-01 1.D33 CA = 53.973(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.2394e-01 1.D33 CB = 41.414(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.4168e-01 1.D33 H = 8.361(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.2993e-01 1.D33 N = 124.375(D), Expected = 120.65, Std = 3.8600, ChiSquare = 3.3453e-01 1.D35 C = 176.714(D), Expected = 176.40, Std = 1.7500, ChiSquare = 8.5760e-01 1.D35 CA = 54.495(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.2347e-01 1.D35 CB = 41.044(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.1936e-01 1.D35 H = 8.459(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.9726e-01 1.D35 N = 122.457(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.3969e-01 1.T36 C = 175.003(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.9250e-01 1.T36 CA = 63.411(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.4563e-01 1.T36 CB = 69.161(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.2703e-01 1.T36 H = 8.043(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.5068e-01 1.T36 N = 115.133(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.5182e-01 1.D37 C = 176.941(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.5721e-01 1.D37 CA = 55.138(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.2533e-01 1.D37 CB = 41.004(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.3899e-01 1.D37 H = 8.330(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.7249e-01 1.D37 N = 122.512(D), Expected = 120.65, Std = 3.8600, ChiSquare = 6.2953e-01 1.S38 C = 175.756(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.0896e-01 1.S38 CA = 59.987(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.4049e-01 1.S38 CB = 63.311(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.4109e-01 1.S38 H = 8.185(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.7208e-01 1.S38 N = 116.587(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.3050e-01 1.Q39 C = 177.162(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.6217e-01 1.Q39 CA = 57.575(D), Expected = 56.57, Std = 2.1400, ChiSquare = 6.3862e-01 1.Q39 CB = 28.397(D), Expected = 29.19, Std = 1.8200, ChiSquare = 6.6304e-01 1.Q39 H = 8.317(D), Expected = 8.22, Std = 0.5900, ChiSquare = 8.6941e-01 1.Q39 N = 121.553(D), Expected = 119.89, Std = 3.6000, ChiSquare = 6.4412e-01 1.K40 C = 177.591(D), Expected = 176.64, Std = 2.0000, ChiSquare = 6.3443e-01 1.K40 CA = 57.739(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.1987e-01 1.K40 CB = 32.422(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.3621e-01 1.K40 H = 8.026(D), Expected = 8.19, Std = 0.6000, ChiSquare = 7.8460e-01 1.K40 N = 120.325(D), Expected = 121.05, Std = 3.7700, ChiSquare = 8.4750e-01 1.R41 C = 177.132(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.2209e-01 1.R41 CA = 57.616(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.1419e-01 1.R41 CB = 30.087(D), Expected = 30.70, Std = 1.8300, ChiSquare = 7.3765e-01 1.R41 H = 8.029(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.2942e-01 1.R41 N = 119.879(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.0238e-01 1.R42 C = 177.353(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.4227e-01 1.R42 CA = 57.534(D), Expected = 56.77, Std = 2.3100, ChiSquare = 7.4084e-01 1.R42 CB = 30.251(D), Expected = 30.70, Std = 1.8300, ChiSquare = 8.0618e-01 1.R42 H = 8.050(D), Expected = 8.24, Std = 0.6100, ChiSquare = 7.5544e-01 1.R42 N = 120.049(D), Expected = 120.80, Std = 3.6800, ChiSquare = 8.3829e-01 1.E43 C = 177.376(D), Expected = 176.87, Std = 1.9500, ChiSquare = 7.9526e-01 1.E43 CA = 57.780(D), Expected = 57.32, Std = 2.0900, ChiSquare = 8.2580e-01 1.E43 CB = 29.677(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.4649e-01 1.E43 H = 8.165(D), Expected = 8.33, Std = 0.5900, ChiSquare = 7.7974e-01 1.E43 N = 120.902(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.4685e-01 1.I44 C = 177.269(D), Expected = 175.85, Std = 1.9200, ChiSquare = 4.5987e-01 1.I44 CA = 62.488(D), Expected = 61.61, Std = 2.6800, ChiSquare = 7.4320e-01 1.I44 CB = 38.310(D), Expected = 38.63, Std = 2.0200, ChiSquare = 8.7413e-01 1.I44 H = 7.974(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5271e-01 1.I44 N = 120.863(D), Expected = 121.46, Std = 4.2800, ChiSquare = 8.8907e-01 1.L45 C = 177.927(D), Expected = 176.99, Std = 1.9800, ChiSquare = 6.3605e-01 1.L45 CA = 56.080(D), Expected = 55.62, Std = 2.1300, ChiSquare = 8.2902e-01 1.L45 CB = 41.988(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.6401e-01 1.L45 H = 8.110(D), Expected = 8.23, Std = 0.6500, ChiSquare = 8.5353e-01 1.L45 N = 123.132(D), Expected = 121.86, Std = 3.9000, ChiSquare = 7.4431e-01 1.D57 C = 176.218(D), Expected = 176.40, Std = 1.7500, ChiSquare = 9.1717e-01 1.D57 CA = 54.314(D), Expected = 54.69, Std = 2.0300, ChiSquare = 8.5306e-01 1.D57 CB = 40.954(D), Expected = 40.88, Std = 1.6200, ChiSquare = 9.6357e-01 1.D57 H = 8.218(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.7397e-01 1.D57 N = 120.410(D), Expected = 120.65, Std = 3.8600, ChiSquare = 9.5042e-01 1.L58 C = 177.644(D), Expected = 176.99, Std = 1.9800, ChiSquare = 7.4117e-01 1.L58 CA = 55.425(D), Expected = 55.62, Std = 2.1300, ChiSquare = 9.2706e-01 1.L58 CB = 42.012(D), Expected = 42.31, Std = 1.8800, ChiSquare = 8.7405e-01 1.L58 H = 8.154(D), Expected = 8.23, Std = 0.6500, ChiSquare = 9.0692e-01 1.L58 N = 122.308(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.0855e-01 1.S59 C = 174.704(D), Expected = 174.62, Std = 1.7200, ChiSquare = 9.6105e-01 1.S59 CA = 58.640(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.6917e-01 1.S59 CB = 63.655(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.2195e-01 1.S59 H = 8.232(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.3516e-01 1.S59 N = 116.127(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.6533e-01 1.S60 C = 174.046(D), Expected = 174.62, Std = 1.7200, ChiSquare = 7.3859e-01 1.S60 CA = 58.482(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.0846e-01 1.S60 CB = 63.726(D), Expected = 63.80, Std = 1.4800, ChiSquare = 9.6012e-01 1.S60 H = 8.201(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.9348e-01 1.S60 N = 117.407(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.4884e-01 1.D61 C = 175.365(D), Expected = 176.40, Std = 1.7500, ChiSquare = 5.5423e-01 1.D61 CA = 54.070(D), Expected = 54.69, Std = 2.0300, ChiSquare = 7.6005e-01 1.D61 CB = 41.086(D), Expected = 40.88, Std = 1.6200, ChiSquare = 8.9881e-01 1.D61 H = 8.197(D), Expected = 8.31, Std = 0.5800, ChiSquare = 8.4553e-01 1.D61 N = 121.887(D), Expected = 120.65, Std = 3.8600, ChiSquare = 7.4861e-01 1.A62 C = 175.243(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.4108e-01 1.A62 CA = 50.463(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.7637e-01 1.A62 CB = 18.232(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.7074e-01 1.A62 H = 8.014(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.5656e-01 1.A62 N = 124.974(D), Expected = 123.23, Std = 3.5400, ChiSquare = 6.2226e-01