Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.87 M 0.1 C 0.01 C Shift Assignments>> CA :: 52.589 CB :: 19.228 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.314 HB1 :: 1.381 HB2 :: 1.381 HB3 :: 1.381 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.229 CB :: 63.806 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.333 HA :: 4.473 HB2 :: 3.869 HB3 :: 3.897 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 :: 115.210 Ave N Shift Values>> N :: 116.28(3.52) 1.T3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> CA :: 61.767 CB :: 69.761 CG2 :: 21.687 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 :: 8.151 HA :: 4.335 HB :: 4.220 HG21 :: 1.176 HG22 :: 1.176 HG23 :: 1.176 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 :: 115.621 Ave N Shift Values>> N :: 115.42(4.75) 1.Q4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.28 C 0.21 M 0.07 R 0.05 E 0.02 C Shift Assignments>> CA :: 53.636 CB :: 29.038 CG :: 33.428 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 :: 8.300 HA :: 4.625 HB2 :: 1.906 HB3 :: 2.074 HG2 :: 2.359 HG3 :: 2.359 HE21 :: 7.497 HE22 :: 6.851 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 :: 123.613 NE2 :: 112.616 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> CA :: 63.033 CB :: 32.165 CG :: 27.399 CD :: 50.675 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 :: 4.474 HB2 :: 1.862 HB3 :: 2.258 HG2 :: 1.986 HG3 :: 1.986 HD2 :: 3.650 HD3 :: 3.791 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.T6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> CA :: 61.937 CB :: 69.915 CG2 :: 21.684 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 :: 8.309 HA :: 4.222 HB :: 4.140 HG21 :: 1.164 HG22 :: 1.164 HG23 :: 1.164 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 :: 114.522 Ave N Shift Values>> N :: 115.42(4.75) 1.H7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.38 W 0.34 C 0.26 HN Overlap>> 1.D13 1.D13 C Shift Assignments>> CA :: 55.530 CB :: 30.680 CD2 :: 119.452 CE1 :: 137.084 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.153 HA :: 4.401 HB2 :: 2.648 HB3 :: 2.872 HD2 :: 6.144 HE1 :: 7.885 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.322 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.127 CB :: 63.334 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.072 HA :: 4.399 HB2 :: 3.564 HB3 :: 3.658 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 :: 119.360 Ave N Shift Values>> N :: 116.28(3.52) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.5 C 0.49 C Shift Assignments>> CA :: 56.905 CB :: 32.180 CD1 :: 127.492 CE3 :: 122.353 CZ2 :: 113.716 CZ3 :: 121.213 CH2 :: 123.545 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 :: 8.453 HA :: 4.762 HB2 :: 2.893 HB3 :: 3.046 HD1 :: 7.175 HE1 :: 10.271 HE3 :: 8.067 HZ2 :: 6.834 HZ3 :: 7.215 HH2 :: 6.665 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 :: 125.328 NE1 :: 128.762 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.42 A 0.03 R 0.01 G 0.01 C Shift Assignments>> CA :: 54.343 CB :: 35.885 CG :: 23.703 CD :: 28.988 CE :: 42.049 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 :: 9.004 HA :: 4.617 HB2 :: 1.730 HB3 :: 1.776 HG2 :: 1.318 HG3 :: 1.530 HD2 :: 1.682 HD3 :: 1.682 HE2 :: 3.012 HE3 :: 3.012 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 :: 120.976 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> CA :: 65.871 CB :: 31.517 CG1 :: 21.460 CG2 :: 23.038 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 :: 8.424 HA :: 3.221 HB :: 1.879 HG11 :: 0.909 HG12 :: 0.909 HG13 :: 0.909 HG21 :: 0.968 HG22 :: 0.968 HG23 :: 0.968 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 :: 120.708 Ave N Shift Values>> N :: 121.14(4.54) 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 L 0.23 R 0.12 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> CA :: 44.512 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.946 HA2 :: 3.716 HA3 :: 4.448 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 117.032 Ave N Shift Values>> N :: 109.67(3.87) 1.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 K 0.2 D 0.2 F 0.11 Y 0.08 R 0.05 C 0.05 N 0.02 HN Overlap>> 1.H7 1.H7 C Shift Assignments>> CA :: 55.578 CB :: 41.705 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 :: 8.073 HA :: 4.677 HB2 :: 3.004 HB3 :: 3.242 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 :: 121.248 Ave N Shift Values>> N :: 120.65(3.86) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.6 C 0.39 C Shift Assignments>> CA :: 54.580 CB :: 33.758 CG :: 25.285 CD :: 28.896 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 :: 8.450 HA :: 5.237 HB2 :: 1.873 HB3 :: 1.873 HG2 :: 1.594 HG3 :: 1.667 HD2 :: 1.715 HD3 :: 1.715 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 :: 119.008 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.2 K 0.16 C 0.14 R 0.13 H 0.12 W 0.08 Q 0.06 E 0.06 V 0.01 C Shift Assignments>> CA :: 55.577 CB :: 32.172 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.877 HA :: 5.082 HB2 :: 2.359 HB3 :: 2.702 HG :: 0.710 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 :: 115.546 Ave N Shift Values>> N :: 120.17(4.64) 1.M16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 A 0.26 C 0.21 C Shift Assignments>> CA :: 53.354 CB :: 32.874 CG :: 32.053 CE :: 16.557 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 9.166 HA :: 5.238 HB2 :: 1.715 HB3 :: 1.815 HG2 :: 2.334 HG3 :: 2.634 HE1 :: 1.982 HE2 :: 1.982 HE3 :: 1.982 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.620 Ave N Shift Values>> N :: 120.09(3.57) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.21 A 0.11 P 0.1 K 0.07 C Shift Assignments>> CA :: 50.343 CB :: 23.848 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.921 HA :: 4.923 HB1 :: 1.110 HB2 :: 1.110 HB3 :: 1.110 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.115 Ave N Shift Values>> N :: 123.23(3.54) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> CA :: 62.202 CB :: 32.723 CG1 :: 21.078 CG2 :: 22.395 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 :: 8.455 HA :: 4.312 HB :: 1.907 HG11 :: 0.674 HG12 :: 0.674 HG13 :: 0.674 HG21 :: 0.917 HG22 :: 0.917 HG23 :: 0.917 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 :: 121.936 Ave N Shift Values>> N :: 121.14(4.54) 1.W19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.64 C 0.35 C Shift Assignments>> CA :: 54.483 CB :: 29.261 CD1 :: 125.509 CE3 :: 121.700 CZ2 :: 114.600 CZ3 :: 121.362 CH2 :: 125.207 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 :: 9.264 HA :: 5.231 HB2 :: 2.341 HB3 :: 3.890 HD1 :: 7.552 HE1 :: 10.107 HE3 :: 7.529 HZ2 :: 7.139 HZ3 :: 6.640 HH2 :: 6.884 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 :: 130.954 NE1 :: 128.898 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.606 CB :: 62.215 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.571 HA :: 3.888 HB2 :: 3.736 HB3 :: 3.964 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 :: 126.957 Ave N Shift Values>> N :: 116.28(3.52) 1.E21 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.38 E 0.28 I 0.15 K 0.09 Q 0.07 R 0.01 C Shift Assignments>> CA :: 58.204 CB :: 27.856 CG :: 35.963 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 :: 5.068(S) HA :: 3.533 HB2 :: -0.254(A) HB3 :: 0.073(S) HG2 :: 1.517(S) HG3 :: 1.622 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 :: 117.163 Ave N Shift Values>> N :: 120.67(3.48) 1.D22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.31 L 0.28 R 0.09 K 0.09 N 0.07 C 0.04 F 0.04 Y 0.02 G 0.01 C Shift Assignments>> CA :: 52.529 CB :: 42.323 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 :: 6.399(S) HA :: 4.671 HB2 :: 2.261 HB3 :: 3.042 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 :: 112.871 Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.481 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.576 HA2 :: 3.570 HA3 :: 3.995 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.177 Ave N Shift Values>> N :: 109.67(3.87) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.36 K 0.26 C 0.22 M 0.06 E 0.06 R 0.02 C Shift Assignments>> CA :: 53.927 CB :: 29.321 CG :: 33.994 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 :: 8.898 HA :: 4.483 HB2 :: 1.885 HB3 :: 2.229 HG2 :: 2.100 HG3 :: 2.246 HE21 :: 7.317 HE22 :: 6.845 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 :: 120.900 NE2 :: 113.264 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.14 W 0.14 C 0.14 Q 0.13 E 0.13 H 0.11 R 0.09 I 0.05 M 0.02 L 0.01 C Shift Assignments>> CA :: 58.103 CB :: 28.922 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.191 HA :: 5.105 HB2 :: 2.513 HB3 :: 2.699 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 :: 117.736 Ave N Shift Values>> N :: 120.17(4.64) 1.Y26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 Y 0.28 C 0.28 C Shift Assignments>> CA :: 57.024 CB :: 43.787 CD1 :: 134.301 CD2 :: 134.301 CE1 :: 118.517 CE2 :: 118.517 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 :: 9.161 HA :: 4.826 HB2 :: 2.807 HB3 :: 3.563 HD1 :: 7.103 HD2 :: 7.103 HE1 :: 7.305 HE2 :: 7.305 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 :: 121.902 Ave N Shift Values>> N :: 120.52(4.2) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.39 I 0.06 M 0.06 K 0.02 C Shift Assignments>> CA :: 57.583 CB :: 30.446 CG :: 37.151 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 :: 8.834 HA :: 5.012 HB2 :: 2.026 HB3 :: 2.158 HG2 :: 2.308 HG3 :: 2.401 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 :: 122.378 Ave N Shift Values>> N :: 120.67(3.48) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.18 P 0.12 K 0.12 A 0.04 R 0.01 C Shift Assignments>> CA :: 51.035 CB :: 24.309 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.765 HA :: 5.019 HB1 :: 0.791 HB2 :: 0.791 HB3 :: 0.791 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.929 Ave N Shift Values>> N :: 123.23(3.54) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 M 0.21 E 0.09 C Shift Assignments>> CA :: 54.225 CB :: 33.774 CG :: 36.654 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 :: 8.175 HA :: 5.147 HB2 :: 1.804 HB3 :: 1.804 HG2 :: 1.939 HG3 :: 1.939 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 :: 118.276 Ave N Shift Values>> N :: 120.67(3.48) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 HN Overlap>> 1.E63 1.E63 C Shift Assignments>> CA :: 63.164 CB :: 38.290 CG1 :: 28.084 CG2 :: 18.594 CD1 :: 14.853 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 :: 8.372 HA :: 3.874 HB :: 1.918 HG12 :: 0.387 HG13 :: 1.543 HG21 :: 0.654 HG22 :: 0.654 HG23 :: 0.654 HD11 :: 0.506 HD12 :: 0.506 HD13 :: 0.506 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 :: 122.820 Ave N Shift Values>> N :: 121.46(4.28) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.26 M 0.18 Q 0.16 K 0.06 C Shift Assignments>> CA :: 57.236 CB :: 30.849 CG :: 35.073 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 :: 9.564 HA :: 4.546 HB2 :: 1.728 HB3 :: 2.041 HG2 :: 2.132 HG3 :: 2.236 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 :: 129.962 Ave N Shift Values>> N :: 120.67(3.48) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 M 0.2 E 0.12 C Shift Assignments>> CA :: 55.992 CB :: 33.809 CG :: 36.246 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 :: 7.726 HA :: 4.446 HB2 :: 1.930 HB3 :: 1.930 HG2 :: 2.169 HG3 :: 2.169 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 :: 116.652 Ave N Shift Values>> N :: 120.67(3.48) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.45 C Shift Assignments>> CA :: 61.079 CB :: 41.718 CG1 :: 28.867 CG2 :: 17.235 CD1 :: 14.023 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 :: 8.829 HA :: 4.481 HB :: 1.629 HG12 :: 0.762 HG13 :: 1.389 HG21 :: 0.858 HG22 :: 0.858 HG23 :: 0.858 HD11 :: 0.770 HD12 :: 0.770 HD13 :: 0.770 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 :: 123.735 Ave N Shift Values>> N :: 121.46(4.28) 1.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.32 L 0.13 C 0.05 F 0.04 Y 0.03 K 0.02 C Shift Assignments>> CA :: 51.914 CB :: 40.645 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 :: 8.841 HA :: 4.864 HB2 :: 2.365 HB3 :: 3.242 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 :: 127.933 Ave N Shift Values>> N :: 120.65(3.86) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.37 I 0.14 K 0.04 M 0.02 Q 0.02 C Shift Assignments>> CA :: 59.022 CB :: 29.805 CG :: 36.576 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 :: 8.989 HA :: 3.981 HB2 :: 2.002 HB3 :: 2.112 HG2 :: 2.252 HG3 :: 2.370 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 :: 124.193 Ave N Shift Values>> N :: 120.67(3.48) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.35 I 0.15 K 0.06 Q 0.03 M 0.01 C Shift Assignments>> CA :: 59.211 CB :: 29.436 CG :: 36.312 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 :: 8.366 HA :: 4.075 HB2 :: 2.032 HB3 :: 2.103 HG2 :: 2.244 HG3 :: 2.244 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 :: 119.504 Ave N Shift Values>> N :: 120.67(3.48) 1.N37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.27 L 0.09 F 0.07 C 0.07 Y 0.06 C Shift Assignments>> CA :: 53.108 CB :: 39.674 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 :: 7.649 HA :: 4.784 HB2 :: 2.393 HB3 :: 2.688 HD21 :: 8.614 HD22 :: 6.918 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 :: 113.850 ND2 :: 117.186 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.06 L 0.04 HN Overlap>> 1.T39 1.T39 C Shift Assignments>> CA :: 47.076 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.083 HA2 :: 4.008 HA3 :: 4.008 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.321 Ave N Shift Values>> N :: 109.67(3.87) 1.T39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.59 C 0.4 HN Overlap>> 1.G38 1.G38 C Shift Assignments>> CA :: 59.697 CB :: 72.671 CG2 :: 21.025 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 :: 8.100 HA :: 4.922 HB :: 3.902 HG21 :: 0.827 HG22 :: 0.827 HG23 :: 0.827 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 :: 110.409 Ave N Shift Values>> N :: 115.42(4.75) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 L 0.3 C 0.16 K 0.01 C Shift Assignments>> CA :: 50.047 CB :: 22.697 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.090 HA :: 5.046 HB1 :: 1.021 HB2 :: 1.021 HB3 :: 1.021 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.445 Ave N Shift Values>> N :: 123.23(3.54) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 M 0.04 C 0.01 C Shift Assignments>> CA :: 50.997 CB :: 19.349 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.643 HA :: 4.988 HB1 :: 1.313 HB2 :: 1.313 HB3 :: 1.313 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.923 Ave N Shift Values>> N :: 123.23(3.54) 1.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 I 0.29 A 0.05 C Shift Assignments>> CA :: 58.169 CB :: 41.461 CG1 :: 24.975 CG2 :: 18.572 CD1 :: 14.428 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 :: 8.844 HA :: 5.219 HB :: 1.143 HG12 :: 0.673 HG13 :: 0.796 HG21 :: 0.397 HG22 :: 0.397 HG23 :: 0.397 HD11 :: -0.012 HD12 :: -0.012 HD13 :: -0.012 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 :: 117.776 Ave N Shift Values>> N :: 121.46(4.28) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> CA :: 60.263 CB :: 70.546 CG2 :: 22.050 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 :: 8.221 HA :: 4.755 HB :: 3.732 HG21 :: 0.961 HG22 :: 0.961 HG23 :: 0.961 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 :: 115.169 Ave N Shift Values>> N :: 115.42(4.75) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 C Shift Assignments>> CA :: 59.638 CB :: 39.194 CD1 :: 132.347 CD2 :: 132.347 CE1 :: 130.982 CE2 :: 130.982 CZ :: 130.084 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 :: 8.784 HA :: 4.521 HB2 :: 2.742 HB3 :: 2.969 HD1 :: 7.057 HD2 :: 7.057 HE1 :: 7.269 HE2 :: 7.269 HZ :: 7.162 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 :: 126.285 Ave N Shift Values>> N :: 120.45(4.18) 1.A45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.21 C 0.01 C Shift Assignments>> CA :: 53.191 CB :: 18.520 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.730 HA :: 4.161 HB1 :: 1.326 HB2 :: 1.326 HB3 :: 1.326 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.736 Ave N Shift Values>> N :: 123.23(3.54) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> CA :: 46.389 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.067 HA2 :: 3.307 HA3 :: 4.005 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.678 Ave N Shift Values>> N :: 109.67(3.87) 1.Y47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.73 C 0.26 C Shift Assignments>> CA :: 59.707 CB :: 40.774 CD1 :: 132.545 CD2 :: 132.545 CE1 :: 118.334 CE2 :: 118.334 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 :: 7.804 HA :: 4.129 HB2 :: 2.240 HB3 :: 2.897 HD1 :: 6.857 HD2 :: 6.857 HE1 :: 6.731 HE2 :: 6.731 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 :: 120.842 Ave N Shift Values>> N :: 120.52(4.2) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.841 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.025 HA2 :: 3.730 HA3 :: 4.033 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.150 Ave N Shift Values>> N :: 109.67(3.87) 1.N49 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.54 C 0.12 D 0.1 Y 0.07 F 0.06 L 0.02 E 0.02 M 0.01 C Shift Assignments>> CA :: 53.278 CB :: 38.109 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 :: 7.965 HA :: 4.781 HB2 :: 2.673 HB3 :: 2.902 HD21 :: 8.371 HD22 :: 4.474(S) 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 :: 115.584 ND2 :: 115.235 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) SRO Rule Breaks>> (HD22 > HA : 0.9966) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 A 0.4 C 0.13 K 0.02 C Shift Assignments>> CA :: 51.103 CB :: 22.718 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.658 HA :: 5.481 HB1 :: 1.386 HB2 :: 1.386 HB3 :: 1.386 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.256 Ave N Shift Values>> N :: 123.23(3.54) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 M 0.23 E 0.09 Q 0.01 HN Overlap>> 1.V61 1.V61 C Shift Assignments>> CA :: 55.607 CB :: 33.992 CG :: 35.773 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 :: 8.501 HA :: 4.744 HB2 :: 2.148 HB3 :: 2.148 HG2 :: 2.393 HG3 :: 2.434 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 :: 118.590 Ave N Shift Values>> N :: 120.67(3.48) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> CA :: 61.973 CB :: 32.555 CG1 :: 21.026 CG2 :: 21.408 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 :: 8.478 HA :: 4.934 HB :: 1.876 HG11 :: 0.797 HG12 :: 0.797 HG13 :: 0.797 HG21 :: 0.903 HG22 :: 0.903 HG23 :: 0.903 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 :: 123.137 Ave N Shift Values>> N :: 121.14(4.54) 1.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 A 0.16 T 0.12 C Shift Assignments>> CA :: 58.287 CB :: 73.631 CG2 :: 20.118 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 :: 9.182 HA :: 5.200 HB :: 3.797 HG21 :: 1.048 HG22 :: 1.048 HG23 :: 1.048 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 :: 125.051 Ave N Shift Values>> N :: 115.42(4.75) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.5 P 0.47 S 0.01 C Shift Assignments>> CA :: 63.343 CB :: 32.260 CG :: 28.049 CD :: 52.330 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 :: 4.604 HB2 :: 1.766 HB3 :: 2.511 HG2 :: 1.933 HG3 :: 2.083 HD2 :: 3.796 HD3 :: 3.954 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.L55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.38 R 0.09 G 0.01 C Shift Assignments>> CA :: 57.749 CB :: 42.411 CG :: 27.505 CD1 :: 25.354 CD2 :: 23.772 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 :: 8.598 HA :: 3.661 HB2 :: 1.473 HB3 :: 1.552 HG :: 1.211 HD11 :: 0.798 HD12 :: 0.798 HD13 :: 0.798 HD21 :: 0.663 HD22 :: 0.663 HD23 :: 0.663 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 :: 125.952 Ave N Shift Values>> N :: 121.86(3.9) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.36 R 0.02 G 0.01 C Shift Assignments>> CA :: 56.821 CB :: 42.152 CG :: 27.057 CD1 :: 24.695 CD2 :: 24.035 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 :: 7.940 HA :: 4.222 HB2 :: 1.638 HB3 :: 1.638 HG :: 1.767 HD11 :: 0.955 HD12 :: 0.955 HD13 :: 0.955 HD21 :: 0.953 HD22 :: 0.953 HD23 :: 0.953 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 :: 115.309 Ave N Shift Values>> N :: 121.86(3.9) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.26 N 0.25 Y 0.19 F 0.13 C 0.08 D 0.03 E 0.01 L 0.01 C Shift Assignments>> CB :: 38.505 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 :: 7.627 HA :: 4.800 HB2 :: 2.809 HB3 :: 3.069 HD21 :: 7.392 HD22 :: 7.007 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 :: 115.219 ND2 :: 110.465 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L58 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.7 C 0.22 A 0.04 G 0.01 C Shift Assignments>> CA :: 54.726 CB :: 42.317 CG :: 25.903 CD1 :: 24.707 CD2 :: 23.165 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 :: 7.332 HA :: 4.507 HB2 :: 0.429(S) HB3 :: 1.539 HG :: 1.510 HD11 :: -0.173(S) HD12 :: -0.173(S) HD13 :: -0.173(S) HD21 :: 0.447 HD22 :: 0.447 HD23 :: 0.447 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 :: 120.177 Ave N Shift Values>> N :: 121.86(3.9) 1.K59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.57 C 0.31 R 0.07 G 0.02 C Shift Assignments>> CA :: 53.142 CB :: 34.567 CG :: 24.734 CD :: 28.930 CE :: 42.287 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 :: 8.529 HA :: 5.193 HB2 :: 1.659 HB3 :: 1.959 HG2 :: 1.479 HG3 :: 1.479 HD2 :: 1.683 HD3 :: 1.683 HE2 :: 2.966 HE3 :: 2.966 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 :: 120.913 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> CA :: 62.710 CB :: 32.318 CG :: 27.548 CD :: 50.764 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 :: 4.899 HB2 :: 1.827 HB3 :: 2.202 HG2 :: 1.660 HG3 :: 1.952 HD2 :: 3.691 HD3 :: 3.760 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.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.27 HN Overlap>> 1.E51 1.E51 C Shift Assignments>> CA :: 62.923 CB :: 32.267 CG1 :: 21.123 CG2 :: 21.383 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 :: 8.518 HA :: 3.912 HB :: 2.014 HG11 :: 0.883 HG12 :: 0.883 HG13 :: 0.883 HG21 :: 0.891 HG22 :: 0.891 HG23 :: 0.891 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 :: 118.654 Ave N Shift Values>> N :: 121.14(4.54) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.33 M 0.13 Q 0.05 K 0.04 I 0.01 C Shift Assignments>> CA :: 56.251 CB :: 30.557 CG :: 36.266 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 :: 8.390 HA :: 4.315 HB2 :: 1.895 HB3 :: 2.024 HG2 :: 2.221 HG3 :: 2.221 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 :: 124.334 Ave N Shift Values>> N :: 120.67(3.48) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.1 Q 0.1 R 0.09 M 0.09 K 0.08 L 0.07 E 0.07 W 0.06 C 0.06 F 0.05 Y 0.05 D 0.04 S 0.02 N 0.01 A 0.01 HN Overlap>> 1.I30 1.I30 C Shift Assignments>> CA :: 56.445 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 HA :: 4.298 HB2 :: 2.052 HB3 :: 2.052 HG2 :: 2.227 HG3 :: 2.227 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 :: 122.895 Ave N Shift Values>> N :: 120.67(3.48) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> CA :: 46.020 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.052 HA2 :: 3.743 HA3 :: 3.743 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.411 Ave N Shift Values>> N :: 109.67(3.87) 2.2MR1 Overall Status: Residue type 2MR not supported. ########################################################################### Overall Results: #Consistent: 60 #Clerical: 0 #Suspicious: 3 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 64 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 63 #Suspicious: 1 C Shift Results: #Consistent: 203 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 410 #Duplicate: 0 #Unknown: 0 #Suspicious: 9 #Anomalous: 1 N Shift Results: #Consistent: 67 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E21 H = 5.068(S), Expected = 8.33, Std = 0.5900, ChiSquare = 3.2240e-08 1.E21 HB2 = -0.254(A), Expected = 2.02, Std = 0.2100, ChiSquare = 2.5206e-27 1.E21 HB3 = 0.073(S), Expected = 1.99, Std = 0.2300, ChiSquare = 7.7641e-17 1.E21 HG2 = 1.517(S), Expected = 2.27, Std = 0.2100, ChiSquare = 3.3616e-04 1.D22 H = 6.399(S), Expected = 8.31, Std = 0.5800, ChiSquare = 9.8482e-04 1.N49 HD22 = 4.474(S), Expected = 7.14, Std = 0.4900, ChiSquare = 5.3037e-08 1.N49 SRO Rule Break>> HD22 > HA : 0.996558505408063 1.L58 HB2 = 0.429(S), Expected = 1.61, Std = 0.3400, ChiSquare = 5.1366e-04 1.L58 HD11 = -0.173(S), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7923e-04 1.L58 HD12 = -0.173(S), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7923e-04 1.L58 HD13 = -0.173(S), Expected = 0.75, Std = 0.2800, ChiSquare = 9.7923e-04