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: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.038 CA :: 58.773 CB :: 63.894 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.466 HB2 :: 3.894 HB3 :: 3.894 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.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 174.012 CA :: 45.215 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.368 HA2 :: 3.952 HA3 :: 3.952 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.621 Ave N Shift Values>> N :: 109.91(4.29) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.39 K 0.08 Q 0.05 I 0.04 C Shift Assignments>> C :: 176.604 CA :: 56.563 CB :: 30.374 CG :: 36.227 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 :: 8.218 HA :: 4.302 HB2 :: 2.028 HB3 :: 1.919 HG2 :: 2.232 HG3 :: 2.232 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 :: 120.655 Ave N Shift Values>> N :: 120.68(3.68) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 176.321 CA :: 61.141 CB :: 38.729 CG1 :: 27.210 CG2 :: 17.600 CD1 :: 12.932 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.213 HA :: 4.203 HB :: 1.858 HG12 :: 1.444 HG13 :: 1.156 HG21 :: 0.874 HG22 :: 0.874 HG23 :: 0.874 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.772 Ave N Shift Values>> N :: 121.6(4.72) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.933 CA :: 58.445 CB :: 64.037 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.361 HA :: 4.431 HB2 :: 3.830 HB3 :: 3.830 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 :: 119.812 Ave N Shift Values>> N :: 116.3(3.95) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 173.954 CA :: 45.192 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.315 HA2 :: 3.873 HA3 :: 3.873 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.740 Ave N Shift Values>> N :: 109.91(4.29) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.57 C 0.42 C Shift Assignments>> C :: 176.454 CA :: 57.974 CB :: 39.565 CD1 :: 131.673 CD2 :: 131.673 CE1 :: 131.621 CE2 :: 131.621 CZ :: 129.822 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 :: 8.119 HA :: 4.597 HB2 :: 3.155 HB3 :: 2.982 HD1 :: 7.204 HD2 :: 7.204 HE1 :: 7.310 HE2 :: 7.310 HZ :: 7.259 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 :: 119.816 Ave N Shift Values>> N :: 120.69(4.18) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 HN Overlap>> 1.G34 1.G34 C Shift Assignments>> C :: 173.918 CA :: 45.388 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.363 HA2 :: 3.877 HA3 :: 3.877 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.283 Ave N Shift Values>> N :: 109.91(4.29) 1.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.27 K 0.23 E 0.15 R 0.03 C Shift Assignments>> C :: 175.626 CA :: 55.843 CB :: 29.830 CG :: 34.005 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 :: 8.139 HA :: 4.380 HB2 :: 2.115 HB3 :: 1.971 HG2 :: 2.324 HG3 :: 2.324 HE21 :: 7.514 HE22 :: 6.857 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 :: 119.426 NE2 :: 112.203 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.15 R 0.15 C 0.13 W 0.13 Q 0.13 E 0.11 I 0.11 L 0.04 C Shift Assignments>> CA :: 58.478 CB :: 28.209 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.223 HA :: 4.511 HB2 :: 2.894 HB3 :: 2.894 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) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.59 C 0.24 G 0.08 R 0.08 C Shift Assignments>> CA :: 54.694 CB :: 43.241 CG :: 26.903 CD1 :: 25.202 CD2 :: 24.105 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 :: 8.127 HA :: 4.552 HB2 :: 1.542 HB3 :: 1.288 HG :: 1.450 HD11 :: 0.698 HD12 :: 0.698 HD13 :: 0.698 HD21 :: 0.702 HD22 :: 0.702 HD23 :: 0.702 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) 1.V17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 C Shift Assignments>> CA :: 61.646 CB :: 34.285 CG1 :: 21.593 CG2 :: 21.195 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 :: 8.326 HA :: 4.209 HB :: 1.890 HG11 :: 0.776 HG12 :: 0.776 HG13 :: 0.776 HG21 :: 0.843 HG22 :: 0.843 HG23 :: 0.843 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 :: 122.551 Ave N Shift Values>> N :: 121.02(4.96) 1.W18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 175.333 CA :: 55.768 CB :: 31.699 CD1 :: 127.050 CE3 :: 120.031 CZ2 :: 113.998 CZ3 :: 122.283 CH2 :: 124.195 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 :: 8.237 HA :: 5.290 HB2 :: 3.166 HB3 :: 2.853 HD1 :: 6.945 HE1 :: 9.411 HE3 :: 7.235 HZ2 :: 6.967 HZ3 :: 6.823 HH2 :: 6.793 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>> NE1 :: 128.403 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 V 0.3 C Shift Assignments>> C :: 171.836 CA :: 59.771 CB :: 35.097 CG1 :: 19.748 CG2 :: 19.593 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 :: 9.251 HA :: 4.475 HB :: 1.238 HG11 :: 0.071 HG12 :: 0.071 HG13 :: 0.071 HG21 :: -0.040 HG22 :: -0.040 HG23 :: -0.040 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 :: 120.457 Ave N Shift Values>> N :: 121.02(4.96) 1.Q20 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> K 0.3 C 0.29 Q 0.24 R 0.12 E 0.02 HN Overlap>> 1.E69 1.E69 C Shift Assignments>> C :: 175.521 CA :: 53.498 CB :: 29.018 CG :: 32.727 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 :: 7.917 HA :: 4.241 HB2 :: 1.099(S) HB3 :: -0.642(A) HG2 :: 1.539 HG3 :: 0.605(S) HE21 :: 7.365 HE22 :: 6.604 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 :: 126.138 NE2 :: 110.838 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.38 P 0.24 C 0.16 W 0.06 I 0.04 K 0.03 R 0.02 E 0.02 Q 0.01 C Shift Assignments>> C :: 177.190 CA :: 61.893 CB :: 32.460 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.977 HA :: 4.293 HB2 :: 3.605 HB3 :: 3.038 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 :: 112.281 Ave N Shift Values>> N :: 119.95(4.79) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 175.653 CA :: 60.156 CB :: 64.840 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.787 HA :: 4.232 HB2 :: 4.067 HB3 :: 3.963 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 :: 122.891 Ave N Shift Values>> N :: 116.3(3.95) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 F 0.45 C Shift Assignments>> C :: 177.419 CA :: 56.362 CB :: 36.596 CD1 :: 131.418 CD2 :: 131.418 CE1 :: 131.042 CE2 :: 131.042 CZ :: 129.869 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 :: 8.993 HA :: 4.944 HB2 :: 3.441 HB3 :: 3.340 HD1 :: 7.363 HD2 :: 7.363 HE1 :: 7.293 HE2 :: 7.293 HZ :: 7.303 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 :: 110.728 Ave N Shift Values>> N :: 120.69(4.18) 1.P24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 177.435 CA :: 64.757 CB :: 31.866 CG :: 27.512 CD :: 51.279 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 :: 4.316 HB2 :: 2.366 HB3 :: 1.960 HG2 :: 2.096 HG3 :: 2.058 HD2 :: 3.816 HD3 :: 4.158 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.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 C 0.23 Y 0.08 D 0.07 E 0.05 F 0.05 L 0.01 C Shift Assignments>> C :: 173.836 CA :: 53.113 CB :: 37.541 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.319 HA :: 4.667 HB2 :: 2.921 HB3 :: 2.852 HD21 :: 7.561 HD22 :: 6.869 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.069 ND2 :: 112.757 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.23 C 0.22 W 0.14 K 0.1 R 0.09 E 0.07 P 0.05 I 0.04 Q 0.02 C Shift Assignments>> C :: 176.234 CA :: 60.169 CB :: 32.108 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.016 HA :: 4.707 HB2 :: 2.789 HB3 :: 3.278 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 :: 123.574 Ave N Shift Values>> N :: 119.95(4.79) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.14 L 0.04 C Shift Assignments>> C :: 174.507 CA :: 46.633 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.289 HA2 :: 4.239 HA3 :: 3.947 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 121.439 Ave N Shift Values>> N :: 109.91(4.29) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.43 K 0.07 G 0.04 C Shift Assignments>> C :: 175.980 CA :: 58.253 CB :: 34.432 CG :: 27.301 CD :: 30.526 CE :: 43.043 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 :: 8.788 HA :: 4.343 HB2 :: 1.593 HB3 :: 1.593 HG2 :: 2.099 HG3 :: 1.394 HD2 :: 1.795 HD3 :: 1.795 HE2 :: 3.270 HE3 :: 3.046 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 :: 123.319 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.W29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 176.891 CA :: 57.156 CB :: 29.739 CD1 :: 128.104 CE3 :: 119.706 CZ2 :: 114.932 CZ3 :: 121.723 CH2 :: 124.315 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 :: 9.544 HA :: 4.950 HB2 :: 3.045 HB3 :: 3.045 HD1 :: 7.497 HE1 :: 9.971 HE3 :: 7.219 HZ2 :: 7.301 HZ3 :: 6.930 HH2 :: 7.098 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 :: 122.158 NE1 :: 129.115 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 C 0.36 R 0.1 K 0.01 C Shift Assignments>> C :: 173.678 CA :: 52.893 CB :: 33.414 CG :: 26.285 CD :: 44.527 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.863 HA :: 4.601 HB2 :: 2.029 HB3 :: 1.756 HG2 :: 2.254 HG3 :: 2.127 HD2 :: 3.716 HD3 :: 3.165 HE :: 8.610 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.422 NE :: 86.897 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.R31 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.44 C 0.35 K 0.09 G 0.09 L 0.01 C Shift Assignments>> C :: 176.081 CA :: 55.398 CB :: 30.545 CG :: 26.277 CD :: 43.491 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.206 HA :: 3.580 HB2 :: 1.018 HB3 :: 0.184(S) HG2 :: 0.640(S) HG3 :: 0.349(S) HD2 :: 2.715 HD3 :: 2.530 HE :: 7.545 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 124.641 NE :: 84.155 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.22 R 0.07 G 0.04 C Shift Assignments>> C :: 176.287 CA :: 53.761 CB :: 42.655 CG :: 27.019 CD1 :: 25.270 CD2 :: 23.366 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 :: 8.641 HA :: 4.549 HB2 :: 1.395 HB3 :: 1.367 HG :: 1.345 HD11 :: 0.537 HD12 :: 0.537 HD13 :: 0.537 HD21 :: 0.605 HD22 :: 0.605 HD23 :: 0.605 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 :: 110.970 Ave N Shift Values>> N :: 121.98(4.07) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.16 W 0.16 Q 0.15 E 0.15 C 0.14 R 0.1 I 0.07 L 0.02 V 0.01 C Shift Assignments>> C :: 174.715 CA :: 58.080 CB :: 28.943 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.363 HA :: 4.615 HB2 :: 2.874 HB3 :: 2.831 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 :: 120.997 Ave N Shift Values>> N :: 119.95(4.79) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 HN Overlap>> 1.G13 1.G13 C Shift Assignments>> C :: 173.405 CA :: 45.433 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.393 HA2 :: 4.045 HA3 :: 3.859 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.225 Ave N Shift Values>> N :: 109.91(4.29) 1.N35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 C 0.2 D 0.1 Y 0.07 F 0.05 E 0.03 L 0.01 C Shift Assignments>> C :: 174.639 CA :: 53.048 CB :: 37.875 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.620 HA :: 4.722 HB2 :: 2.811 HB3 :: 2.736 HD21 :: 7.553 HD22 :: 6.828 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> ND2 :: 112.136 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 174.502 CA :: 59.961 CB :: 39.539 CG1 :: 27.226 CG2 :: 17.597 CD1 :: 12.939 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.596 HA :: 4.118 HB :: 1.746 HG12 :: 1.288 HG13 :: 1.084 HG21 :: 0.731 HG22 :: 0.731 HG23 :: 0.731 HD11 :: 0.756 HD12 :: 0.756 HD13 :: 0.756 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.697 Ave N Shift Values>> N :: 121.6(4.72) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.17 C 0.16 N 0.15 K 0.05 R 0.04 G 0.03 F 0.03 Y 0.02 C Shift Assignments>> CA :: 50.729 CB :: 41.945 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 :: 8.224 HA :: 4.899 HB2 :: 2.844 HB3 :: 2.583 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 :: 125.484 Ave N Shift Values>> N :: 120.73(4.2) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 177.652 CA :: 64.084 CB :: 31.985 CG :: 27.311 CD :: 50.822 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 :: 4.113 HB2 :: 2.181 HB3 :: 2.012 HG2 :: 2.046 HG3 :: 1.926 HD2 :: 3.961 HD3 :: 3.894 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.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.666 CA :: 60.621 CB :: 63.451 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.499 HA :: 4.304 HB2 :: 3.965 HB3 :: 3.918 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 :: 113.838 Ave N Shift Values>> N :: 116.3(3.95) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 176.227 CA :: 61.117 CB :: 31.847 CG1 :: 21.201 CG2 :: 19.596 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 :: 7.506 HA :: 4.395 HB :: 2.335 HG11 :: 0.907 HG12 :: 0.907 HG13 :: 0.907 HG21 :: 0.963 HG22 :: 0.963 HG23 :: 0.963 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 :: 116.277 Ave N Shift Values>> N :: 121.02(4.96) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 C 0.26 R 0.03 C Shift Assignments>> C :: 174.966 CA :: 53.094 CB :: 41.327 CG :: 27.059 CD1 :: 23.216 CD2 :: 25.488 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 :: 7.441 HA :: 4.526 HB2 :: 1.679 HB3 :: 1.407 HG :: 1.645 HD11 :: 0.766 HD12 :: 0.766 HD13 :: 0.766 HD21 :: 0.674 HD22 :: 0.674 HD23 :: 0.674 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 :: 125.002 Ave N Shift Values>> N :: 121.98(4.07) 1.P42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 176.962 CA :: 62.689 CB :: 32.489 CG :: 27.530 CD :: 50.585 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 :: 4.552 HB2 :: 2.407 HB3 :: 2.142 HG2 :: 2.210 HG3 :: 2.119 HD2 :: 3.995 HD3 :: 3.739 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.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.17 F 0.12 C 0.12 K 0.12 Y 0.11 N 0.07 R 0.02 I 0.01 C Shift Assignments>> C :: 176.219 CA :: 55.310 CB :: 40.840 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 :: 8.532 HA :: 4.478 HB2 :: 2.670 HB3 :: 2.670 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 :: 119.910 Ave N Shift Values>> N :: 120.73(4.2) 1.N44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.23 D 0.06 Y 0.05 F 0.03 E 0.03 C Shift Assignments>> C :: 174.639 CA :: 52.285 CB :: 37.418 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.238 HA :: 4.725 HB2 :: 2.876 HB3 :: 2.716 HD21 :: 7.561 HD22 :: 6.782 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.625 ND2 :: 112.192 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.W45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.67 C 0.32 C Shift Assignments>> C :: 174.906 CA :: 61.794 CB :: 29.229 CD1 :: 126.107 CE3 :: 120.825 CZ2 :: 113.347 CZ3 :: 120.673 CH2 :: 122.798 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 :: 7.944 HA :: 3.850 HB2 :: 3.144 HB3 :: 3.144 HD1 :: 7.112 HE1 :: 10.211 HE3 :: 7.017 HZ2 :: 6.841 HZ3 :: 6.618 HH2 :: 6.786 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 :: 121.315 NE1 :: 129.017 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.S46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.8 T 0.19 C Shift Assignments>> C :: 173.777 CA :: 56.445 CB :: 66.725 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 5.966(S) HA :: 5.449 HB2 :: 3.526 HB3 :: 3.029 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 :: 121.144 Ave N Shift Values>> N :: 116.3(3.95) 1.C47 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.45 P 0.24 I 0.22 C 0.05 W 0.01 C Shift Assignments>> C :: 176.225 CA :: 66.287(A) CB :: 30.427 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.590 HA :: 3.402 HB2 :: 2.971 HB3 :: 2.678 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 :: 119.633 Ave N Shift Values>> N :: 119.95(4.79) 1.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 N 0.2 C 0.15 Y 0.12 F 0.12 L 0.09 K 0.01 I 0.01 C Shift Assignments>> C :: 177.073 CA :: 54.650 CB :: 39.684 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 :: 8.035 HA :: 4.571 HB2 :: 2.666 HB3 :: 2.589 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 :: 111.422 Ave N Shift Values>> N :: 120.73(4.2) 1.Q49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Q 0.27 C 0.27 K 0.24 E 0.17 R 0.03 C Shift Assignments>> C :: 177.084 CA :: 55.285 CB :: 28.971 CG :: 34.531 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 :: 7.803 HA :: 4.123 HB2 :: 2.122 HB3 :: 1.027(S) HG2 :: 1.983 HG3 :: 1.983 HE21 :: 7.371 HE22 :: 6.462 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 :: 117.490 NE2 :: 112.961 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 D 0.19 C 0.16 Y 0.1 F 0.08 L 0.04 E 0.01 HN Overlap>> 1.V53 1.V53 C Shift Assignments>> C :: 176.183 CA :: 53.700 CB :: 38.833 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.002 HA :: 4.764 HB2 :: 2.970 HB3 :: 3.406 HD21 :: 8.281 HD22 :: 7.651 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 121.527 ND2 :: 111.434 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.T51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 175.055 CA :: 62.878 CB :: 68.720 CG2 :: 22.328 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.348 HA :: 4.184 HB :: 4.464 HG21 :: 1.395 HG22 :: 1.395 HG23 :: 1.395 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.071 Ave N Shift Values>> N :: 115.7(5.05) 1.D52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.19 L 0.15 C 0.11 K 0.06 F 0.05 Y 0.05 R 0.01 C Shift Assignments>> C :: 176.953 CA :: 52.923 CB :: 40.954 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 :: 7.426 HA :: 4.673 HB2 :: 2.749 HB3 :: 3.079 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 :: 121.876 Ave N Shift Values>> N :: 120.73(4.2) 1.V53 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.N50 1.N50 C Shift Assignments>> C :: 175.893 CA :: 63.098 CB :: 30.938 CG1 :: 21.128 CG2 :: 18.911 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 :: 7.933 HA :: 3.898 HB :: 2.336 HG11 :: 1.035 HG12 :: 1.035 HG13 :: 1.035 HG21 :: 0.963 HG22 :: 0.963 HG23 :: 0.963 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 :: 121.464 Ave N Shift Values>> N :: 121.02(4.96) 1.Q54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.26 Q 0.21 K 0.18 I 0.02 R 0.01 C Shift Assignments>> C :: 175.957 CA :: 56.864 CB :: 29.940 CG :: 34.884 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 :: 8.136 HA :: 3.967 HB2 :: 1.603 HB3 :: 1.970 HG2 :: 2.286 HG3 :: 2.009 HE21 :: 7.675 HE22 :: 6.824 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 :: 116.973 NE2 :: 111.981 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Y55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.45 C Shift Assignments>> C :: 175.703 CA :: 56.856 CB :: 40.363 CD1 :: 134.019 CD2 :: 134.019 CE1 :: 118.005 CE2 :: 118.005 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 :: 7.329 HA :: 4.805 HB2 :: 3.461 HB3 :: 2.407 HD1 :: 7.217 HD2 :: 7.217 HE1 :: 6.861 HE2 :: 6.861 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 :: 113.865 Ave N Shift Values>> N :: 120.79(4.69) 1.N56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.18 D 0.12 Y 0.06 F 0.04 E 0.01 L 0.01 C Shift Assignments>> C :: 174.239 CA :: 52.415 CB :: 38.123 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.143 HA :: 5.304 HB2 :: 2.661 HB3 :: 3.172 HD21 :: 7.594 HD22 :: 6.529 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.669 ND2 :: 107.124 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 G 0.22 K 0.05 R 0.01 C Shift Assignments>> C :: 177.299 CA :: 54.559 CB :: 36.527(S) CG :: 27.340 CD :: 43.548 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 6.884 HA :: 4.686 HB2 :: 1.644 HB3 :: 1.970 HG2 :: 1.596 HG3 :: 1.596 HD2 :: 3.297 HD3 :: 3.202 HE :: 8.373 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 112.843 NE :: 85.173 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.C58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.28 V 0.23 I 0.19 C 0.12 W 0.08 R 0.02 E 0.02 C Shift Assignments>> C :: 175.355 CA :: 62.558 CB :: 30.521 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.474 HA :: 4.949 HB2 :: 2.545 HB3 :: 3.347 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 :: 122.546 Ave N Shift Values>> N :: 119.95(4.79) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 N 0.24 C 0.13 L 0.1 F 0.09 Y 0.08 K 0.02 C Shift Assignments>> C :: 176.828 CA :: 53.815 CB :: 40.026 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 :: 7.755 HA :: 4.477 HB2 :: 2.546 HB3 :: 2.804 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 :: 110.945 Ave N Shift Values>> N :: 120.73(4.2) 1.I60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 175.305 CA :: 59.676 CB :: 39.452 CG1 :: 28.758 CG2 :: 17.112 CD1 :: 13.817 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.330 HA :: 4.371 HB :: 1.941 HG12 :: 1.661 HG13 :: 1.107 HG21 :: 1.376 HG22 :: 1.376 HG23 :: 1.376 HD11 :: 0.875 HD12 :: 0.875 HD13 :: 0.875 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.148 Ave N Shift Values>> N :: 121.6(4.72) 1.P61 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>> C :: 176.531 CA :: 63.493 CB :: 32.694 CG :: 27.576 CD :: 51.715 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 :: 4.341 HB2 :: 2.021 HB3 :: 2.475 HG2 :: 2.184 HG3 :: 2.036 HD2 :: 4.193 HD3 :: 3.769 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.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 E 0.27 I 0.08 C Shift Assignments>> C :: 177.030 CA :: 57.297 CB :: 31.895 CG :: 38.090 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 :: 8.790 HA :: 4.174 HB2 :: 2.263 HB3 :: 2.100 HG2 :: 2.837 HG3 :: 2.737 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 :: 121.465 Ave N Shift Values>> N :: 120.68(3.68) 1.E63 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> E 0.43 C 0.42 I 0.05 K 0.05 Q 0.03 C Shift Assignments>> C :: 175.589 CA :: 57.000 CB :: 30.982 CG :: 36.326 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 :: 9.122 HA :: 4.259 HB2 :: 1.681 HB3 :: 1.948 HG2 :: 2.275 HG3 :: 2.275 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 :: 109.765(A) Ave N Shift Values>> N :: 120.68(3.68) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 174.108 CA :: 62.260 CB :: 69.641 CG2 :: 21.660 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.306 HA :: 4.282 HB :: 4.145 HG21 :: 1.202 HG22 :: 1.202 HG23 :: 1.202 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.690 Ave N Shift Values>> N :: 115.7(5.05) 1.W65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.45 C Shift Assignments>> C :: 176.218 CA :: 57.145 CB :: 29.948 CD1 :: 127.127 CE3 :: 120.753 CZ2 :: 114.283 CZ3 :: 121.827 CH2 :: 124.365 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 :: 8.357 HA :: 4.729 HB2 :: 3.110 HB3 :: 3.022 HD1 :: 7.022 HE1 :: 9.891 HE3 :: 7.323 HZ2 :: 7.225 HZ3 :: 6.835 HH2 :: 6.943 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 :: 126.065 NE1 :: 129.318 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.T66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.612 CA :: 61.676 CB :: 69.900 CG2 :: 21.272 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.968 HA :: 4.146 HB :: 4.071 HG21 :: 1.058 HG22 :: 1.058 HG23 :: 1.058 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.312 Ave N Shift Values>> N :: 115.7(5.05) 1.G67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 173.600 CA :: 45.204 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.197 HA2 :: 3.442 HA3 :: 3.697 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.668 Ave N Shift Values>> N :: 109.91(4.29) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.27 R 0.07 G 0.02 C Shift Assignments>> C :: 176.454 CA :: 55.024 CB :: 42.441 CG :: 26.897 CD1 :: 24.990 CD2 :: 23.187 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 :: 7.830 HA :: 4.283 HB2 :: 1.486 HB3 :: 1.486 HG :: 1.469 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 HD21 :: 0.756 HD22 :: 0.756 HD23 :: 0.756 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 :: 121.225 Ave N Shift Values>> N :: 121.98(4.07) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.42 I 0.09 K 0.02 Q 0.01 HN Overlap>> 1.Q20 1.Q20 C Shift Assignments>> C :: 181.112 CA :: 58.169 CB :: 31.170 CG :: 36.758 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 :: 7.902 HA :: 4.092 HB2 :: 2.028 HB3 :: 1.885 HG2 :: 2.189 HG3 :: 2.189 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 :: 126.095 Ave N Shift Values>> N :: 120.68(3.68) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 62 #Clerical: 0 #Suspicious: 4 #Anomalous: 3 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 64 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 5 Shift Relative Order (SRO) Results: #Consistent: 69 #Suspicious: 0 C Shift Results: #Consistent: 271 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 H Shift Results: #Consistent: 421 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 1 N Shift Results: #Consistent: 70 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.Q20 HB2 = 1.099(S), Expected = 2.05, Std = 0.2800, ChiSquare = 6.8271e-04 1.Q20 HB3 = -0.642(A), Expected = 2.04, Std = 0.2900, ChiSquare = 2.2814e-20 1.Q20 HG3 = 0.605(S), Expected = 2.32, Std = 0.2900, ChiSquare = 3.3432e-09 1.R31 HB3 = 0.184(S), Expected = 1.78, Std = 0.2800, ChiSquare = 1.1981e-08 1.R31 HG2 = 0.640(S), Expected = 1.58, Std = 0.2700, ChiSquare = 4.9865e-04 1.R31 HG3 = 0.349(S), Expected = 1.58, Std = 0.2700, ChiSquare = 5.1334e-06 1.S46 H = 5.966(S), Expected = 8.29, Std = 0.6200, ChiSquare = 1.7798e-04 1.C47 CA = 66.287(A), Expected = 57.43, Std = 3.4100, ChiSquare = 9.3943e-03 1.Q49 HB3 = 1.027(S), Expected = 2.04, Std = 0.2900, ChiSquare = 4.7744e-04 1.R57 CB = 36.527(S), Expected = 30.66, Std = 1.7700, ChiSquare = 9.1745e-04 1.E63 N = 109.765(A), Expected = 120.68, Std = 3.6800, ChiSquare = 3.0167e-03