Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.100 CB :: 63.694 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.499 HB2 :: 3.839 HB3 :: 3.839 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) 1.H3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.18 W 0.15 E 0.15 C 0.15 Q 0.14 M 0.1 K 0.08 V 0.01 C Shift Assignments>> CA :: 56.125 CB :: 30.448 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> HA :: 4.666 HB2 :: 3.168 HB3 :: 3.122 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.36 A 0.15 C Shift Assignments>> CA :: 55.043 CB :: 32.902 CG :: 31.694 CE :: 16.693 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) H Shift Assignments>> H :: 8.352 HA :: 4.467 HB2 :: 1.940 HB3 :: 2.055 HG2 :: 2.466 HG3 :: 2.517 HE1 :: 2.083 HE2 :: 2.083 HE3 :: 2.083 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 122.060 Ave N Shift Values>> N :: 120.1(3.88) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.17 C 0.02 C Shift Assignments>> CA :: 52.095 CB :: 19.279 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.549 HA :: 4.348 HB1 :: 1.433 HB2 :: 1.433 HB3 :: 1.433 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.109 Ave N Shift Values>> N :: 123.23(3.7) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 M 0.25 C 0.02 C Shift Assignments>> CA :: 52.993 CB :: 18.862 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.412 HA :: 4.247 HB1 :: 1.416 HB2 :: 1.416 HB3 :: 1.416 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.795 Ave N Shift Values>> N :: 123.23(3.7) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.36 K 0.12 Q 0.06 M 0.05 C Shift Assignments>> CA :: 56.975 CB :: 29.522 CG :: 36.130 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 :: 8.520 HA :: 4.279 HB2 :: 1.990 HB3 :: 2.114 HG2 :: 2.303 HG3 :: 2.303 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 :: 117.626 Ave N Shift Values>> N :: 120.68(3.68) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.19 K 0.12 C 0.11 N 0.09 F 0.09 Y 0.08 C Shift Assignments>> CA :: 54.530 CB :: 41.042 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 :: 8.103 HA :: 4.627 HB2 :: 2.755 HB3 :: 2.826 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 :: 119.361 Ave N Shift Values>> N :: 120.73(4.2) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.36 C 0.29 Q 0.2 K 0.07 E 0.06 C Shift Assignments>> CA :: 54.318 CB :: 31.478 CG :: 33.562 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 :: 7.791 HA :: 4.640 HB2 :: 1.629 HB3 :: 1.760 HG2 :: 1.852 HG3 :: 2.233 HE21 :: 6.587 HE22 :: 7.249 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 :: 118.205 NE2 :: 110.108 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 V 0.24 A 0.05 C Shift Assignments>> CA :: 57.713 CB :: 34.446 CG1 :: 21.336 CG2 :: 19.457 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 :: 8.693 HA :: 4.668 HB :: 2.016 HG11 :: 0.893 HG12 :: 0.893 HG13 :: 0.893 HG21 :: 0.822 HG22 :: 0.822 HG23 :: 0.822 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 :: 119.361 Ave N Shift Values>> N :: 121.02(4.96) 1.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.62 C 0.37 C Shift Assignments>> CA :: 61.331 CB :: 31.000 CG :: 27.297 CD :: 50.462 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.580 HB2 :: 1.729 HB3 :: 1.964 HG2 :: 1.903 HG3 :: 2.142 HD2 :: 3.649 HD3 :: 3.649 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.19 E 0.17 C 0.16 H 0.13 Q 0.12 K 0.11 M 0.04 V 0.03 C Shift Assignments>> CA :: 58.725 CB :: 29.785 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.879 HA :: 4.347 HB2 :: 2.634 HB3 :: 3.203 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 126.494 Ave N Shift Values>> N :: 119.95(4.79) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.38 K 0.09 M 0.05 Q 0.04 C Shift Assignments>> CA :: 58.598 CB :: 29.807 CG :: 36.181 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 :: 9.413 HA :: 4.132 HB2 :: 2.098 HB3 :: 2.098 HG2 :: 2.320 HG3 :: 2.320 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 :: 131.314 Ave N Shift Values>> N :: 120.68(3.68) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.48 M 0.01 C Shift Assignments>> CA :: 57.500 CB :: 32.715 CG :: 25.406 CD :: 28.479 CE :: 41.553 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 :: 9.302 HA :: 4.269 HB2 :: 0.972 HB3 :: 1.239 HG2 :: 1.129 HG3 :: 1.129 HD2 :: 1.211 HD3 :: 1.298 HE2 :: 2.832 HE3 :: 2.832 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 :: 121.096 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 K 0.18 M 0.14 W 0.12 Q 0.09 E 0.08 H 0.08 V 0.07 C Shift Assignments>> CA :: 58.139 CB :: 32.489 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.461 HA :: 5.168 HB2 :: 2.974 HB3 :: 3.530 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 116.470 Ave N Shift Values>> N :: 119.95(4.79) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 C 0.1 L 0.06 C Shift Assignments>> CA :: 45.951 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.197 HA2 :: 4.241 HA3 :: 3.836 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.578 Ave N Shift Values>> N :: 109.91(4.29) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.663 CB :: 63.493 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.278 HA :: 4.336 HB2 :: 3.629 HB3 :: 3.647 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.205 Ave N Shift Values>> N :: 116.3(3.95) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 C 0.26 A 0.06 C Shift Assignments>> CA :: 54.307 CB :: 41.436 CG :: 26.935 CD1 :: 24.706 CD2 :: 22.870 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 :: 8.418 HA :: 4.337 HB2 :: 1.066 HB3 :: 1.628 HG :: 1.578 HD11 :: 0.771 HD12 :: 0.771 HD13 :: 0.771 HD21 :: 0.599 HD22 :: 0.599 HD23 :: 0.599 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 :: 123.988 Ave N Shift Values>> N :: 121.98(4.07) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 V 0.11 A 0.02 C Shift Assignments>> CA :: 58.560 CB :: 35.935 CG1 :: 19.873 CG2 :: 19.042 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 :: 8.653 HA :: 4.304 HB :: 1.739 HG11 :: 0.764 HG12 :: 0.764 HG13 :: 0.764 HG21 :: 0.098 HG22 :: 0.098 HG23 :: 0.098 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 :: 127.073 Ave N Shift Values>> N :: 121.02(4.96) 1.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> CA :: 62.434 CB :: 30.987 CG :: 28.209 CD :: 51.088 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.347 HB2 :: 0.974 HB3 :: 1.592 HG2 :: 1.993 HG3 :: 1.813 HD2 :: 3.811 HD3 :: 3.539 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 C Shift Assignments>> CA :: 66.096 CB :: 31.748 CG1 :: 20.370 CG2 :: 21.211 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 :: 8.355 HA :: 3.535 HB :: 1.942 HG11 :: 0.868 HG12 :: 0.868 HG13 :: 0.868 HG21 :: 0.919 HG22 :: 0.919 HG23 :: 0.919 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 :: 123.024 Ave N Shift Values>> N :: 121.02(4.96) 1.W22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.5 C 0.44 H 0.04 C Shift Assignments>> CA :: 57.736 CB :: 27.357 CD1 :: 127.943 CE3 :: 120.369 CZ2 :: 114.815 CZ3 :: 122.545 CH2 :: 124.909 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 :: 7.028 HA :: 4.604 HB2 :: 3.356 HB3 :: 3.522 HD1 :: 7.317 HE1 :: 10.416 HE3 :: 7.704 HZ2 :: 7.546 HZ3 :: 7.264 HH2 :: 7.302 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 :: 116.084 NE1 :: 131.892 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 D 0.27 K 0.14 C 0.11 N 0.06 F 0.05 Y 0.04 G 0.01 C Shift Assignments>> CA :: 53.658 CB :: 42.138 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 :: 7.565 HA :: 5.159 HB2 :: 2.233 HB3 :: 2.854 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 :: 119.747 Ave N Shift Values>> N :: 120.73(4.2) 1.M24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 M 0.24 A 0.02 C Shift Assignments>> CA :: 58.342 CB :: 28.697 CG :: 32.893 CE :: 17.547 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) H Shift Assignments>> H :: 7.405 HA :: 4.602 HB2 :: 1.971 HB3 :: 2.334 HG2 :: 2.574 HG3 :: 2.691 HE1 :: 1.968 HE2 :: 1.968 HE3 :: 1.968 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 121.675 Ave N Shift Values>> N :: 120.1(3.88) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.65 C 0.33 C Shift Assignments>> CA :: 66.910 CB :: 30.555 CG :: 28.442 CD :: 49.841 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.292 HB2 :: 1.967 HB3 :: 2.410 HG2 :: 1.980 HG3 :: 2.255 HD2 :: 3.661 HD3 :: 3.782 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.43 K 0.06 M 0.01 Q 0.01 C Shift Assignments>> CA :: 59.181 CB :: 29.212 CG :: 36.890 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 :: 7.806 HA :: 4.146 HB2 :: 2.178 HB3 :: 2.113 HG2 :: 2.364 HG3 :: 2.401 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 :: 117.819 Ave N Shift Values>> N :: 120.68(3.68) 1.H27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.56 C 0.39 H 0.03 C Shift Assignments>> CA :: 59.861 CB :: 28.707 CD2 :: 127.943 CE1 :: 139.202 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.459 HA :: 4.233 HB2 :: 3.749 HB3 :: 3.166 HD2 :: 7.507 HE1 :: 7.787 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 121.868 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.M28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 M 0.35 A 0.03 C Shift Assignments>> CA :: 56.934 CB :: 29.110 CG :: 31.913 CE :: 16.052 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) H Shift Assignments>> H :: 9.013 HA :: 4.505 HB2 :: 2.084 HB3 :: 2.325 HG2 :: 2.908 HG3 :: 2.908 HE1 :: 2.139 HE2 :: 2.139 HE3 :: 2.139 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.241 Ave N Shift Values>> N :: 120.1(3.88) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.24 C 0.18 D 0.09 L 0.09 K 0.06 N 0.02 C Shift Assignments>> CA :: 57.497 CB :: 40.149 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 :: 8.132 HA :: 4.627 HB2 :: 2.722 HB3 :: 2.931 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 :: 121.868 Ave N Shift Values>> N :: 120.73(4.2) 1.Y30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 Y 0.46 H 0.01 C Shift Assignments>> CA :: 60.284 CB :: 36.194 CD1 :: 133.118 CE1 :: 117.750 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 :: 7.912 HA :: 4.372 HB2 :: 3.095 HB3 :: 3.166 HD1 :: 6.770 HD2 :: 6.770 HE1 :: 6.589 HE2 :: 6.589 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 :: 122.639 Ave N Shift Values>> N :: 120.79(4.69) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.52 C 0.42 H 0.04 C Shift Assignments>> CA :: 59.227 CB :: 28.036 CD2 :: 127.500 CE1 :: 140.061 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.334 HA :: 4.041 HB2 :: 2.888 HB3 :: 3.260 HD2 :: 6.863 HE1 :: 8.037 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 116.855 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.F32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 F 0.33 C 0.26 C Shift Assignments>> CA :: 59.916 CB :: 38.290 CD1 :: 131.600 CE1 :: 129.458 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 :: 8.351 HA :: 4.414 HB2 :: 3.212 HB3 :: 3.316 HD1 :: 7.353 HD2 :: 7.353 HE1 :: 7.309 HE2 :: 7.309 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 :: 119.361 Ave N Shift Values>> N :: 120.69(4.18) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.47 C 0.02 C Shift Assignments>> CA :: 54.298 CB :: 17.952 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.119 HA :: 4.104 HB1 :: 1.487 HB2 :: 1.487 HB3 :: 1.487 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.289 Ave N Shift Values>> N :: 123.23(3.7) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.33 G 0.01 A 0.01 C Shift Assignments>> CA :: 56.838 CB :: 42.079 CG :: 26.537 CD1 :: 24.573 CD2 :: 23.010 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 :: 7.647 HA :: 4.038 HB2 :: 1.483 HB3 :: 1.678 HG :: 1.410 HD11 :: 0.658 HD12 :: 0.658 HD13 :: 0.658 HD21 :: 0.745 HD22 :: 0.745 HD23 :: 0.745 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 :: 118.783 Ave N Shift Values>> N :: 121.98(4.07) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.39 K 0.11 Q 0.04 M 0.03 C Shift Assignments>> CA :: 57.562 CB :: 29.300 CG :: 36.394 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 :: 7.857 HA :: 4.064 HB2 :: 2.045 HB3 :: 2.045 HG2 :: 2.284 HG3 :: 2.454 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 :: 118.783 Ave N Shift Values>> N :: 120.68(3.68) 1.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.31 A 0.02 G 0.01 C Shift Assignments>> CA :: 55.746 CB :: 41.962 CG :: 26.550 CD1 :: 24.706 CD2 :: 23.150 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 :: 7.659 HA :: 4.187 HB2 :: 1.577 HB3 :: 1.658 HG :: 1.638 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 HD21 :: 0.828 HD22 :: 0.828 HD23 :: 0.828 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 :: 120.132 Ave N Shift Values>> N :: 121.98(4.07) 1.Q37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.28 C 0.26 E 0.09 M 0.06 C Shift Assignments>> CA :: 55.714 CB :: 28.793 CG :: 33.647 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 :: 7.841 HA :: 4.269 HB2 :: 2.041 HB3 :: 2.158 HG2 :: 2.373 HG3 :: 2.466 HE21 :: 6.830 HE22 :: 7.479 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 :: 118.976 NE2 :: 112.025 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.45 M 0.03 C Shift Assignments>> CA :: 56.130 CB :: 32.707 CG :: 24.520 CD :: 28.655 CE :: 41.798 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 :: 8.052 HA :: 4.373 HB2 :: 1.909 HB3 :: 1.798 HG2 :: 1.469 HG3 :: 1.500 HD2 :: 1.693 HD3 :: 1.693 HE2 :: 3.009 HE3 :: 3.009 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 :: 122.060 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.37 V 0.3 P 0.26 C 0.02 F 0.01 C Shift Assignments>> CB :: 64.683 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.945 HA :: 4.388 HB2 :: 3.862 HB3 :: 3.862 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 122.831 Ave N Shift Values>> N :: 116.3(3.95) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 39 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 38 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 39 #Suspicious: 0 C Shift Results: #Consistent: 126 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 258 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 36 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0