Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.5 D 0.21 C 0.08 F 0.06 Y 0.06 L 0.06 C Shift Assignments>> CA :: 52.948 CB :: 39.137 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>> HA :: 4.388 HB2 :: 2.828 HB3 :: 2.955 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) 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.33 R 0.26 D 0.15 K 0.06 F 0.05 G 0.04 C 0.04 Y 0.03 N 0.01 C Shift Assignments>> CA :: 54.558 CB :: 43.211 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.677 HA :: 4.910 HB2 :: 3.103 HB3 :: 3.250 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 G 0.23 C 0.19 R 0.04 C Shift Assignments>> CA :: 54.410 CB :: 44.080 CG :: 26.106 CD1 :: 26.179 CD2 :: 24.622 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 :: 8.454 HA :: 4.309 HB2 :: 1.334 HB3 :: 1.798 HG :: 1.550 HD11 :: 0.946 HD12 :: 0.946 HD13 :: 0.946 HD21 :: 0.818 HD22 :: 0.818 HD23 :: 0.818 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.287 Ave N Shift Values>> N :: 121.86(3.9) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.34 K 0.2 D 0.12 R 0.11 F 0.09 Y 0.05 C 0.03 N 0.01 C Shift Assignments>> CA :: 42.310 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.913 HA2 :: 3.595 HA3 :: 3.421 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.127 Ave N Shift Values>> N :: 109.67(3.87) 1.W5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 W 0.26 R 0.15 H 0.15 K 0.12 C Shift Assignments>> CA :: 59.414 CB :: 29.893 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 7.705 HA :: 3.812 HB2 :: 2.932 HB3 :: 3.069 HD1 :: 7.217 HE1 :: 10.220 HE3 :: 7.384 HZ2 :: 7.090 HZ3 :: 6.401 HH2 :: 6.812 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 118.078 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.F6 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.53 Y 0.26 F 0.15 K 0.03 C Shift Assignments>> CA :: 59.938 CB :: 36.602 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 :: 9.041 HA :: 3.585 HB2 :: 2.364 HB3 :: 2.745 HD1 :: 5.836(S) HD2 :: 5.836(S) HE1 :: 6.772 HE2 :: 6.772 HZ :: 6.515 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 :: 119.093 Ave N Shift Values>> N :: 120.45(4.18) 1.K7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.61 C 0.38 C Shift Assignments>> CA :: 54.517 CB :: 32.550 CG :: 24.469 CD :: 28.991 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 :: 7.878 HA :: 4.389 HB2 :: 1.750 HB3 :: 2.009 HG2 :: 1.222 HG3 :: 1.459 HD2 :: 1.636 HD3 :: 1.690 HE2 :: 2.982 HE3 :: 2.982 HZ1 :: 7.540(U) HZ2 :: 7.540(U) HZ3 :: 7.540(U) 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 :: 120.149 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.Y20 1.Y20 C Shift Assignments>> CA :: 59.417 CB :: 63.511 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.482 HA :: 4.904 HB2 :: 3.923 HB3 :: 3.967 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 :: 117.056 Ave N Shift Values>> N :: 116.28(3.52) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.15 C 0.07 C Shift Assignments>> CA :: 54.915 CB :: 46.522 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.210 HA :: 4.854 HB2 :: 3.005 HB3 :: 3.060 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.329 Ave N Shift Values>> N :: 120.17(4.64) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 D 0.17 L 0.12 C 0.07 N 0.05 R 0.04 K 0.01 F 0.01 C Shift Assignments>> CA :: 49.134 CB :: 42.581 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 :: 8.960 HA :: 5.055 HB2 :: 2.580 HB3 :: 2.909 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 :: 120.572 Ave N Shift Values>> N :: 120.65(3.86) 1.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 64.511 CB :: 32.194 CG :: 27.623 CD :: 50.718 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 :: 3.877 HB2 :: 1.911 HB3 :: 2.147 HG2 :: 1.801 HG3 :: 2.019 HD2 :: 3.840 HD3 :: 3.910 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.K12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.41 C 0.37 R 0.2 C Shift Assignments>> CA :: 56.745 CB :: 32.379 CG :: 25.214 CD :: 28.046 CE :: 41.887 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 :: 7.987 HA :: 4.197 HB2 :: 1.775 HB3 :: 1.841 HG2 :: 1.583 HG3 :: 1.678 HD2 :: 1.415 HD3 :: 1.415 HE2 :: 2.892 HE3 :: 2.892 HZ1 :: 7.497(U) HZ2 :: 7.497(U) HZ3 :: 7.497(U) 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 :: 123.559 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 C 0.1 D 0.1 Y 0.05 F 0.04 L 0.02 HN Overlap>> 1.Y31 1.Y31 C Shift Assignments>> CA :: 52.339 CB :: 38.173 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.558 HA :: 4.692 HB2 :: 2.512 HB3 :: 2.628 HD21 :: 6.665 HD22 :: 6.402 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 :: 112.670 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.17 F 0.15 Y 0.13 N 0.12 C 0.08 K 0.03 C Shift Assignments>> CA :: 55.184 CB :: 40.343 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 :: 8.607 HA :: 4.231 HB2 :: 2.614 HB3 :: 3.097 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 :: 122.674 Ave N Shift Values>> N :: 120.65(3.86) 1.K15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Indeterminable PRTL>> C 0.66 K 0.33 C Shift Assignments>> CA :: 54.614 CB :: 31.460 CG :: 24.525 CD :: 30.951 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 :: 8.091 HA :: 4.653 HB2 :: 1.615 HB3 :: 2.347 HG2 :: 1.381 HG3 :: 1.381 HD2 :: 1.482 HD3 :: 1.482 HZ1 :: 7.491(U) HZ2 :: 7.491(U) HZ3 :: 7.491(U) 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) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.29 F 0.26 C 0.18 D 0.1 N 0.09 L 0.06 C Shift Assignments>> CA :: 56.628 CB :: 38.876 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.916 HA :: 5.080 HB2 :: 2.890 HB3 :: 2.890 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.738 Ave N Shift Values>> N :: 120.17(4.64) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.26 K 0.16 F 0.07 R 0.05 Y 0.05 N 0.05 C 0.04 C Shift Assignments>> CA :: 54.363 CB :: 41.822 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.265 HA :: 4.479 HB2 :: 2.463 HB3 :: 3.462 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 121.246 Ave N Shift Values>> N :: 120.17(4.64) 1.K18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> C 0.5 R 0.35 K 0.12 P 0.01 C Shift Assignments>> CA :: 58.620 CB :: 32.325 CD :: 26.948 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 :: 8.279 HA :: 4.111 HB2 :: 1.703 HB3 :: 1.841 HG3 :: 1.165 HD2 :: 1.450 HD3 :: 1.450 HE2 :: 3.102 HE3 :: 3.102 HZ1 :: 7.167(U) HZ2 :: 7.167(U) HZ3 :: 7.167(U) 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 :: 119.963 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Y 0.31 F 0.2 K 0.02 N 0.02 D 0.01 C Shift Assignments>> CA :: 57.813 CB :: 37.059 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 :: 8.650 HA :: 4.089 HB2 :: 2.612 HB3 :: 3.259 HD21 :: 7.443 HD22 :: 6.906 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 :: 115.270 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 F 0.2 L 0.15 Y 0.14 K 0.08 N 0.05 C 0.05 HN Overlap>> 1.S8 1.S8 C Shift Assignments>> CB :: 40.984 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 :: 8.539 HA :: 5.130 HB2 :: 2.503 HB3 :: 3.317 HD1 :: 6.669 HD2 :: 6.669 HE1 :: 6.405 HE2 :: 6.405 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 :: 117.112 Ave N Shift Values>> N :: 120.52(4.2) 1.T21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.8 C 0.19 C Shift Assignments>> CA :: 60.674 CB :: 71.825 CG2 :: 20.794 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 :: 8.974 HA :: 4.604 HB :: 3.908 HG21 :: 1.111 HG22 :: 1.111 HG23 :: 1.111 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.244 Ave N Shift Values>> N :: 115.42(4.75) 1.C22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 F 0.22 N 0.16 C 0.16 D 0.13 L 0.06 C Shift Assignments>> CA :: 55.897 CB :: 38.828 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.285 HA :: 4.575 HB2 :: 2.633 HB3 :: 3.071 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 127.034 Ave N Shift Values>> N :: 120.17(4.64) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.587 CB :: 63.586 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.001 HA :: 4.355 HB2 :: 3.696 HB3 :: 3.986 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 :: 114.610 Ave N Shift Values>> N :: 116.28(3.52) 1.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.41 K 0.08 G 0.05 C Shift Assignments>> CA :: 58.111 CB :: 29.815 CG :: 28.249 CD :: 43.277 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 :: 8.879 HA :: 3.809 HB2 :: 1.736 HB3 :: 1.816 HG2 :: 1.609 HG3 :: 1.609 HD2 :: 3.196 HD3 :: 3.196 HE :: 7.233 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 :: 128.971 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.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.32 K 0.23 C Shift Assignments>> CA :: 58.603 CB :: 30.940 CG :: 28.161 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 :: 7.876 HA :: 4.100 HB2 :: 1.497 HB3 :: 1.676 HG2 :: 1.601 HG3 :: 1.734 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 :: 116.072 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.D26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.34 D 0.23 F 0.11 Y 0.11 C 0.09 L 0.08 C Shift Assignments>> CA :: 54.227 CB :: 39.270 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.394 HA :: 4.288 HB2 :: 1.022(S) HB3 :: 1.250(S) 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 :: 114.001 Ave N Shift Values>> N :: 120.65(3.86) 1.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.54 K 0.2 G 0.13 R 0.11 C Shift Assignments>> CB :: 26.275 CG :: 28.074 CD :: 43.252 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 :: 8.190 HA :: 3.781 HB2 :: 1.999 HB3 :: 2.345 HG2 :: 1.286 HG3 :: 1.410 HD2 :: 3.195 HD3 :: 3.195 HE :: 7.285 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) 1.W28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.22 C 0.21 H 0.2 W 0.19 K 0.15 C Shift Assignments>> CA :: 57.180 CB :: 31.196 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 6.858 HA :: 5.592 HB2 :: 2.599 HB3 :: 3.132 HD1 :: 6.866 HE1 :: 10.219 HZ2 :: 7.456 HZ3 :: 6.787 HH2 :: 7.052 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 111.750 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.22 D 0.19 Y 0.18 F 0.18 C 0.12 L 0.08 C Shift Assignments>> CA :: 55.289 CB :: 39.127 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.464 HA :: 4.925 HB2 :: 2.548 HB3 :: 3.329 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.719 Ave N Shift Values>> N :: 120.17(4.64) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 K 0.44 C Shift Assignments>> CA :: 53.777 CB :: 35.646 CG :: 24.709 CD :: 29.614 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 :: 9.341 HA :: 4.849 HB2 :: 1.904 HB3 :: 1.986 HG2 :: 1.581 HG3 :: 1.581 HD2 :: 1.744 HD3 :: 1.744 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 :: 126.255 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.36 F 0.3 C 0.23 D 0.03 L 0.02 N 0.02 HN Overlap>> 1.N13 1.N13 C Shift Assignments>> CA :: 57.939 CB :: 38.474 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 :: 7.649 HA :: 3.950 HB2 :: 2.224 HB3 :: 2.649 HD1 :: 6.507 HD2 :: 6.507 HE1 :: 6.450 HE2 :: 6.450 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 :: 112.606 Ave N Shift Values>> N :: 120.52(4.2) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.14 C 0.11 Y 0.08 F 0.08 L 0.03 C Shift Assignments>> CA :: 53.445 CB :: 38.457 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 :: 8.437 HA :: 4.453 HB2 :: 2.428 HB3 :: 2.553 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 :: 125.757 Ave N Shift Values>> N :: 120.65(3.86) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 G 0.01 C Shift Assignments>> CB :: 41.918 CD1 :: 23.210 CD2 :: 23.155 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 :: 6.536 HA :: 4.137 HB2 :: 1.266 HB3 :: 1.480 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 HD21 :: 0.743 HD22 :: 0.743 HD23 :: 0.743 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.203 Ave N Shift Values>> N :: 121.86(3.9) 1.NH234 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 27 #Clerical: 4 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 33 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 33 #Suspicious: 0 C Shift Results: #Consistent: 85 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 209 #Duplicate: 0 #Unknown: 12 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 28 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F6 HD1 = 5.836(S), Expected = 7.06, Std = 0.3100, ChiSquare = 7.8680e-05 1.F6 HD2 = 5.836(S), Expected = 7.06, Std = 0.3100, ChiSquare = 7.8680e-05 1.K7 HZ1 = 7.540(U) 1.K7 HZ2 = 7.540(U) 1.K7 HZ3 = 7.540(U) 1.K12 HZ1 = 7.497(U) 1.K12 HZ2 = 7.497(U) 1.K12 HZ3 = 7.497(U) 1.K15 HZ1 = 7.491(U) 1.K15 HZ2 = 7.491(U) 1.K15 HZ3 = 7.491(U) 1.K18 HZ1 = 7.167(U) 1.K18 HZ2 = 7.167(U) 1.K18 HZ3 = 7.167(U) 1.D26 HB2 = 1.022(S), Expected = 2.72, Std = 0.2600, ChiSquare = 6.5433e-11 1.D26 HB3 = 1.250(S), Expected = 2.66, Std = 0.2800, ChiSquare = 4.7607e-07