Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.ACE1 Overall Status: Residue type ACE not supported. 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.29 Y 0.23 T 0.16 E 0.1 K 0.08 H 0.07 L 0.02 C Shift Assignments>> CA :: 59.814 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) H Shift Assignments>> HA :: 3.532 HB2 :: 1.923 HB3 :: 1.923 HG2 :: 1.922 HG3 :: 1.866 HD2 :: 3.566 HD3 :: 3.522 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.P3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.9 C 0.05 G 0.03 C Shift Assignments>> CA :: 61.792 CD :: 48.893 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) H Shift Assignments>> HA :: 4.413 HB2 :: 2.338 HB3 :: 1.981 HG2 :: 1.686 HG3 :: 1.742 HD2 :: 3.138 HD3 :: 3.219 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.736 HA :: 4.325 HB2 :: 1.684 HB3 :: 1.684 HE2 :: 2.994 HE3 :: 2.994 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 :: 122.219 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.24 D 0.2 A 0.19 L 0.12 H 0.07 C 0.05 K 0.04 E 0.02 Y 0.02 C Shift Assignments>> CA :: 53.919 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 :: 8.630 HA :: 3.146 HB2 :: 1.494 HB3 :: 1.250 HG2 :: 0.702 HG3 :: 0.702 HD2 :: 1.566 HD3 :: 1.566 HE2 :: 2.985 HE3 :: 2.981 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 :: 128.845 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.5 P 0.17 C 0.17 Y 0.08 E 0.01 K 0.01 H 0.01 C Shift Assignments>> CA :: 61.771 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) H Shift Assignments>> HA :: 4.404 HB2 :: 2.405 HB3 :: 1.925 HG2 :: 1.667 HG3 :: 1.718 HD2 :: 3.449 HD3 :: 3.028 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.K7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.727 HA :: 4.185 HB2 :: 1.682 HB3 :: 1.682 HG2 :: 1.356 HG3 :: 1.356 HD2 :: 1.421 HD3 :: 1.422 HE2 :: 2.997 HE3 :: 2.997 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 :: 123.851 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.22 N 0.19 A 0.16 L 0.13 H 0.08 C 0.06 K 0.05 E 0.03 Y 0.03 C Shift Assignments>> CA :: 54.214 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 :: 8.549 HA :: 3.518 HB2 :: 1.531 HB3 :: 1.570 HG2 :: 1.041 HG3 :: 1.363 HD2 :: 1.578 HD3 :: 1.578 HE2 :: 2.950 HE3 :: 2.955 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.980 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.98 C 0.01 C Shift Assignments>> CA :: 62.146 CD :: 49.705 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) H Shift Assignments>> HA :: 4.331 HB2 :: 1.755 HB3 :: 1.672 HG2 :: 2.168 HD2 :: 2.799 HD3 :: 2.969 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 G 0.24 D 0.09 C 0.06 Y 0.04 K 0.02 C Shift Assignments>> CA :: 43.710 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.354 HA2 :: 3.871 HA3 :: 4.038 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.328 Ave N Shift Values>> N :: 109.67(3.87) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.33 D 0.26 N 0.19 L 0.1 C 0.09 K 0.01 C Shift Assignments>> CB :: 40.024 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 :: 8.522 HA :: 4.329 HB2 :: 2.652 HB3 :: 2.537 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 :: 119.162 Ave N Shift Values>> N :: 120.65(3.86) 1.N12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 C 0.19 E 0.05 Y 0.04 D 0.03 C Shift Assignments>> CA :: 52.135 CB :: 36.985 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 :: 8.638 HA :: 4.667 HB2 :: 2.864 HB3 :: 2.867 HD21 :: 7.720 HD22 :: 7.020 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 :: 116.249 ND2 :: 113.664 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 L 0.29 C 0.09 C Shift Assignments>> CA :: 52.044 CB :: 21.949 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.449 HA :: 4.290 HB1 :: 1.420 HB2 :: 1.420 HB3 :: 1.420 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.598 Ave N Shift Values>> N :: 123.23(3.54) 1.T14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 59.206 CB :: 67.815 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 :: 7.790 HA :: 4.576 HB :: 4.837 HG1 :: 5.767 HG21 :: 1.450 HG22 :: 1.450 HG23 :: 1.450 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 :: 111.964 Ave N Shift Values>> N :: 115.42(4.75) 1.P15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 65.179 CD :: 49.792 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) H Shift Assignments>> HA :: 4.259 HB2 :: 1.968 HB3 :: 2.095 HG2 :: 2.262 HG3 :: 2.430 HD2 :: 3.944 HD3 :: 3.959 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.E16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 9.082 HA :: 4.153 HB2 :: 2.131 HB3 :: 1.978 HG2 :: 2.436 HG3 :: 2.333 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.003 Ave N Shift Values>> N :: 120.67(3.48) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.22 C 0.22 E 0.17 K 0.14 H 0.11 L 0.05 T 0.02 D 0.02 C Shift Assignments>> CA :: 58.053 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.901 HA :: 4.243 HB2 :: 2.086 HB3 :: 1.875 HG2 :: 1.550 HG3 :: 1.391 HE2 :: 3.020 HE3 :: 3.020 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 :: 122.960 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.A19 1.A19 H Shift Assignments>> H :: 8.407 HA :: 4.150 HB2 :: 1.657 HB3 :: 1.861 HD11 :: 0.847 HD12 :: 0.847 HD13 :: 0.847 HD21 :: 0.884 HD22 :: 0.884 HD23 :: 0.884 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.152 Ave N Shift Values>> N :: 121.86(3.9) 1.A19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.L18 1.L18 H Shift Assignments>> H :: 8.367 HA :: 4.271 HB1 :: 1.513 HB2 :: 1.513 HB3 :: 1.513 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.215 Ave N Shift Values>> N :: 123.23(3.54) 1.A20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.963 HA :: 4.227 HB1 :: 1.599 HB2 :: 1.599 HB3 :: 1.599 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.794 Ave N Shift Values>> N :: 123.23(3.54) 1.Y21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 T 0.22 Y 0.21 E 0.08 K 0.07 H 0.05 P 0.02 L 0.01 C Shift Assignments>> CA :: 60.208 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 :: 8.075 HA :: 4.482 HB2 :: 3.189 HB3 :: 3.246 HD1 :: 7.151 HD2 :: 7.151 HE1 :: 6.572 HE2 :: 6.572 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.415 Ave N Shift Values>> N :: 120.52(4.2) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Y 0.24 E 0.13 K 0.11 H 0.09 T 0.07 L 0.03 D 0.01 C Shift Assignments>> CA :: 59.098 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 :: 8.249 HA :: 3.661 HB2 :: 2.113 HB3 :: 2.154 HG2 :: 2.554 HG3 :: 2.394 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.620 Ave N Shift Values>> N :: 120.67(3.48) 1.K23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.631 HA :: 4.145 HB2 :: 1.999 HB3 :: 2.001 HG2 :: 1.639 HG3 :: 1.639 HD2 :: 1.459 HD3 :: 1.459 HE2 :: 3.007 HE3 :: 3.007 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 :: 119.856 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.370 HA :: 4.084 HB2 :: 1.986 HB3 :: 2.230 HG2 :: 2.558 HG3 :: 2.225 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 :: 122.454 Ave N Shift Values>> N :: 120.67(3.48) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.2 K 0.17 C 0.15 Y 0.15 H 0.14 L 0.08 D 0.03 T 0.01 C Shift Assignments>> CA :: 57.346 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 :: 9.226 HA :: 3.943 HB2 :: 1.463 HB3 :: 1.571 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 HD21 :: 0.902 HD22 :: 0.902 HD23 :: 0.902 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 :: 123.915 Ave N Shift Values>> N :: 121.86(3.9) 1.A26 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.A27 1.A27 H Shift Assignments>> H :: 7.749 HA :: 4.228 HB1 :: 1.513 HB2 :: 1.513 HB3 :: 1.513 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.208 Ave N Shift Values>> N :: 123.23(3.54) 1.A27 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.A26 1.A26 H Shift Assignments>> H :: 7.798 HA :: 4.205 HB1 :: 1.560 HB2 :: 1.560 HB3 :: 1.560 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.301 Ave N Shift Values>> N :: 123.23(3.54) 1.Y28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 HN Overlap>> 1.E31 1.E31 C Shift Assignments>> CA :: 60.172 CB :: 37.257 CD1 :: 133.127 CD2 :: 133.127 CE1 :: 117.367 CE2 :: 117.367 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 :: 8.300 HA :: 4.370 HB2 :: 3.240 HB3 :: 3.341 HD1 :: 7.064 HD2 :: 7.064 HE1 :: 6.655 HE2 :: 6.655 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 :: 121.950 Ave N Shift Values>> N :: 120.52(4.2) 1.E29 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.647 HA :: 3.587 HB2 :: 2.014 HB3 :: 2.103 HG2 :: 2.384 HG3 :: 2.621 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.047 Ave N Shift Values>> N :: 120.67(3.48) 1.K30 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.647 HA :: 4.096 HB2 :: 1.961 HB3 :: 1.961 HG2 :: 1.600 HG3 :: 1.602 HD2 :: 1.423 HD3 :: 1.423 HE2 :: 2.993 HE3 :: 2.993 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 :: 120.252 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E31 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.Y28 1.Y28 H Shift Assignments>> H :: 8.243 HA :: 4.062 HB2 :: 1.958 HB3 :: 1.992 HG2 :: 2.119 HG3 :: 2.238 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 :: 121.939 Ave N Shift Values>> N :: 120.67(3.48) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 E 0.17 H 0.16 C 0.14 Y 0.13 L 0.1 D 0.05 N 0.01 C Shift Assignments>> CA :: 57.033 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 :: 8.996 HA :: 3.835 HB2 :: 1.516 HB3 :: 1.389 HD11 :: 0.830 HD12 :: 0.830 HD13 :: 0.830 HD21 :: 0.919 HD22 :: 0.919 HD23 :: 0.919 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 :: 122.212 Ave N Shift Values>> N :: 121.86(3.9) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.24 A 0.2 D 0.19 L 0.11 H 0.07 C 0.05 K 0.04 E 0.02 Y 0.02 C Shift Assignments>> CA :: 53.881 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.671 HA :: 4.117 HB1 :: 1.469 HB2 :: 1.469 HB3 :: 1.469 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.118 Ave N Shift Values>> N :: 123.23(3.54) 1.A34 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.475 HA :: 4.206 HB1 :: 1.461 HB2 :: 1.461 HB3 :: 1.461 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.237 Ave N Shift Values>> N :: 123.23(3.54) 1.Y35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CB :: 38.423 CD1 :: 132.685 CD2 :: 132.685 CE1 :: 117.507 CE2 :: 117.507 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.922 HA :: 4.162 HB2 :: 3.189 HB3 :: 3.063 HD1 :: 7.180 HD2 :: 7.180 HE1 :: 6.779 HE2 :: 6.779 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.697 Ave N Shift Values>> N :: 120.52(4.2) 1.NH236 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 34 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 20 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 14 Shift Relative Order (SRO) Results: #Consistent: 34 #Suspicious: 0 C Shift Results: #Consistent: 35 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 237 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 30 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0