Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.34 L 0.27 G 0.14 C 0.09 D 0.04 F 0.03 K 0.02 Y 0.02 C Shift Assignments>> CA :: 43.707 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.886 HA3 :: 3.886 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 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: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.76 L 0.09 C 0.08 R 0.04 C Shift Assignments>> C :: 174.042 CA :: 45.254 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.953 HA3 :: 3.953 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 C 0.41 K 0.08 Q 0.05 C Shift Assignments>> C :: 176.310 CA :: 56.864 CB :: 30.408 CG :: 36.277 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 :: 8.189 HA :: 4.190 HB2 :: 1.909 HB3 :: 1.995 HG2 :: 2.212 HG3 :: 2.268 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 :: 120.168 Ave N Shift Values>> N :: 120.68(3.68) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.32 R 0.18 G 0.02 C Shift Assignments>> C :: 174.008 CA :: 53.617 CB :: 32.516 CG :: 25.017 CD :: 29.399 CE :: 42.358 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 :: 8.303 HA :: 4.442 HB2 :: 1.560 HB3 :: 1.409 HG2 :: 1.127 HG3 :: 1.302 HD2 :: 1.425 HD3 :: 1.511 HE2 :: 2.906 HE3 :: 2.906 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.384 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 176.465 CA :: 63.810 CB :: 32.136 CG :: 26.818 CD :: 50.495 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 :: 4.209 HB2 :: 1.263 HB3 :: 2.020 HG2 :: 1.726 HG3 :: 1.870 HD2 :: 3.606 HD3 :: 3.691 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.Y13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.53 C 0.46 C Shift Assignments>> C :: 174.444 CA :: 57.575 CB :: 38.137 CD1 :: 133.240 CD2 :: 133.240 CE1 :: 118.398 CE2 :: 118.398 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 :: 7.828 HA :: 4.633 HB2 :: 2.785 HB3 :: 2.938 HD1 :: 7.004 HD2 :: 7.004 HE1 :: 6.910 HE2 :: 6.910 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 :: 118.430 Ave N Shift Values>> N :: 120.79(4.69) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 R 0.17 G 0.01 C Shift Assignments>> C :: 175.455 CA :: 54.800 CB :: 35.164 CG :: 24.718 CD :: 29.218 CE :: 42.135 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 :: 8.454 HA :: 5.039 HB2 :: 1.565 HB3 :: 1.626 HG2 :: 1.162 HG3 :: 1.248 HD2 :: 1.581 HD3 :: 1.581 HE2 :: 2.953 HE3 :: 2.953 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 :: 124.304 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 E 0.19 R 0.15 H 0.13 Q 0.12 K 0.12 V 0.05 C Shift Assignments>> C :: 177.944 CA :: 59.488 CB :: 29.705 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.138 HA :: 4.611 HB2 :: 2.918 HB3 :: 3.385 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 126.669 Ave N Shift Values>> N :: 119.95(4.79) 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 176.285 CA :: 64.724 CB :: 31.834 CG1 :: 20.783 CG2 :: 21.131 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 :: 9.093 HA :: 3.962 HB :: 2.264 HG11 :: 1.097 HG12 :: 1.097 HG13 :: 1.097 HG21 :: 1.060 HG22 :: 1.060 HG23 :: 1.060 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 :: 130.449 Ave N Shift Values>> N :: 121.02(4.96) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.35 K 0.15 Q 0.11 C Shift Assignments>> C :: 177.492 CA :: 58.471 CB :: 29.377 CG :: 35.592 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 :: 8.559 HA :: 4.214 HB2 :: 1.352 HB3 :: 1.352 HG2 :: 1.803 HG3 :: 1.887 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 :: 121.787 Ave N Shift Values>> N :: 120.68(3.68) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.2 R 0.12 V 0.11 Q 0.1 E 0.1 H 0.09 C Shift Assignments>> C :: 176.460 CA :: 58.471 CB :: 32.509 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.082 HA :: 5.192 HB2 :: 2.857 HB3 :: 3.442 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 :: 114.939 Ave N Shift Values>> N :: 119.95(4.79) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 C Shift Assignments>> C :: 173.676 CA :: 46.242 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.196 HA2 :: 3.798 HA3 :: 4.259 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.538 Ave N Shift Values>> N :: 109.91(4.29) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.31 R 0.29 G 0.01 C Shift Assignments>> C :: 175.052 CA :: 58.523 CB :: 33.810 CG :: 26.277 CD :: 29.258 CE :: 42.364 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 :: 7.926 HA :: 3.981 HB2 :: 1.481 HB3 :: 1.330 HG2 :: 1.187 HG3 :: 1.462 HD2 :: 1.522 HD3 :: 1.522 HE2 :: 2.906 HE3 :: 2.955 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 :: 123.263 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.32 L 0.24 R 0.24 C 0.1 F 0.02 D 0.02 Y 0.01 K 0.01 C Shift Assignments>> C :: 172.339 CA :: 44.194 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.976 HA2 :: 3.313 HA3 :: 4.999 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.411 Ave N Shift Values>> N :: 109.91(4.29) 1.Y22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.5 C 0.35 G 0.14 C Shift Assignments>> C :: 175.114 CA :: 58.193 CB :: 43.318 CD1 :: 133.252 CD2 :: 133.252 CE1 :: 117.628 CE2 :: 117.628 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 :: 8.712 HA :: 4.627 HB2 :: 3.423 HB3 :: 2.594 HD1 :: 7.105 HD2 :: 7.105 HE1 :: 6.328 HE2 :: 6.328 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 :: 118.701 Ave N Shift Values>> N :: 120.79(4.69) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.35 R 0.25 G 0.01 C Shift Assignments>> C :: 176.227 CA :: 58.595 CB :: 33.830 CG :: 25.814 CD :: 29.431 CE :: 42.180 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.060 HA :: 4.450 HB2 :: 2.002 HB3 :: 2.054 HG2 :: 1.624 HG3 :: 1.624 HD2 :: 1.804 HD3 :: 1.804 HE2 :: 3.049 HE3 :: 3.049 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 :: 120.476 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 R 0.33 G 0.15 K 0.09 C Shift Assignments>> C :: 176.136 CA :: 53.954 CB :: 32.890 CG :: 26.669 CD :: 43.594 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 :: 7.929 HA :: 4.786 HB2 :: 1.839 HB3 :: 1.932 HG2 :: 1.722 HG3 :: 1.655 HD2 :: 3.314 HD3 :: 3.228 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 :: 114.342 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.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 C 0.32 K 0.2 L 0.07 G 0.03 C Shift Assignments>> C :: 178.039 CA :: 58.968 CB :: 28.874 CG :: 26.721 CD :: 42.761 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 :: 8.379 HA :: 3.047 HB2 :: 1.465 HB3 :: 1.088 HG2 :: 1.258 HG3 :: 1.473 HD2 :: 3.008 HD3 :: 3.082 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 :: 127.212 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.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.33 R 0.05 G 0.01 C Shift Assignments>> C :: 178.591 CA :: 57.922 CB :: 42.295 CG :: 26.870 CD1 :: 24.667 CD2 :: 24.667 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 :: 8.321 HA :: 4.008 HB2 :: 1.524 HB3 :: 1.375 HG :: 1.518 HD11 :: 0.846 HD12 :: 0.846 HD13 :: 0.846 HD21 :: 0.846 HD22 :: 0.846 HD23 :: 0.846 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 :: 117.424 Ave N Shift Values>> N :: 121.98(4.07) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.18 K 0.16 Y 0.15 L 0.15 C 0.14 D 0.13 R 0.03 N 0.02 C Shift Assignments>> C :: 178.564 CA :: 56.775 CB :: 40.901 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 :: 6.677 HA :: 4.419 HB2 :: 2.739 HB3 :: 2.818 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 :: 116.153 Ave N Shift Values>> N :: 120.73(4.2) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 L 0.41 R 0.03 C Shift Assignments>> C :: 177.807 CA :: 57.793 CB :: 40.261 CG :: 27.467 CD1 :: 26.609 CD2 :: 22.769 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 :: 7.010 HA :: 3.620 HB2 :: 2.020 HB3 :: 1.324 HG :: 1.685 HD11 :: 1.001 HD12 :: 1.001 HD13 :: 1.001 HD21 :: 1.114 HD22 :: 1.114 HD23 :: 1.114 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 :: 122.965 Ave N Shift Values>> N :: 121.98(4.07) 1.D29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.26 C 0.19 D 0.08 L 0.08 K 0.04 N 0.01 C Shift Assignments>> C :: 179.252 CA :: 57.703 CB :: 39.968 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 :: 8.371 HA :: 4.299 HB2 :: 2.570 HB3 :: 2.685 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 :: 120.296 Ave N Shift Values>> N :: 120.73(4.2) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 C Shift Assignments>> C :: 178.386 CA :: 60.984 CB :: 38.859 CD1 :: 131.486 CD2 :: 131.486 CE1 :: 131.489 CE2 :: 131.489 CZ :: 129.880 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 :: 7.830 HA :: 4.238 HB2 :: 3.108 HB3 :: 3.207 HD1 :: 7.312 HD2 :: 7.312 HE1 :: 7.325 HE2 :: 7.325 HZ :: 7.287 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 :: 118.906 Ave N Shift Values>> N :: 120.69(4.18) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 H 0.18 C Shift Assignments>> C :: 176.042 CA :: 58.968 CB :: 28.055 CD2 :: 126.500 CE1 :: 139.414 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.773 HA :: 4.244 HB2 :: 3.357 HB3 :: 3.115 HD2 :: 6.942 HE1 :: 7.886 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 119.537 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.Q32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.22 K 0.19 Q 0.17 R 0.02 C Shift Assignments>> C :: 177.287 CA :: 59.097 CB :: 28.158 CG :: 34.986 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 :: 8.297 HA :: 3.694 HB2 :: 2.261 HB3 :: 2.293 HG2 :: 2.823 HG3 :: 2.823 HE21 :: 7.492 HE22 :: 7.091 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 :: 114.850 NE2 :: 112.357 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.R33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.36 G 0.09 K 0.06 L 0.02 C Shift Assignments>> C :: 178.499 CA :: 58.358 CB :: 29.730 CG :: 27.137 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 :: 7.132 HA :: 4.101 HB2 :: 1.679 HB3 :: 1.789 HG2 :: 1.618 HG3 :: 1.707 HD2 :: 2.998 HD3 :: 2.998 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 :: 117.557 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.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.81 C 0.18 C Shift Assignments>> C :: 177.300 CA :: 63.968 CB :: 31.122 CG1 :: 19.947 CG2 :: 19.654 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 :: 7.885 HA :: 3.874 HB :: 1.890 HG11 :: 0.629 HG12 :: 0.629 HG13 :: 0.629 HG21 :: 0.478 HG22 :: 0.478 HG23 :: 0.478 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 :: 116.405 Ave N Shift Values>> N :: 121.02(4.96) 1.H35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 H 0.16 C Shift Assignments>> C :: 175.854 CA :: 55.330 CB :: 28.661 CD2 :: 127.642 CE1 :: 139.924 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.235 HA :: 4.857 HB2 :: 3.195 HB3 :: 3.352 HD2 :: 6.719 HE1 :: 8.037 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 117.405 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.T36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 175.542 CA :: 62.772 CB :: 69.799 CG2 :: 21.642 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 :: 7.788 HA :: 4.328 HB :: 4.313 HG21 :: 1.239 HG22 :: 1.239 HG23 :: 1.239 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 :: 112.155 Ave N Shift Values>> N :: 115.7(5.05) 1.G37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 HN Overlap>> 1.G42 1.G42 C Shift Assignments>> C :: 174.293 CA :: 45.526 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.233 HA2 :: 3.942 HA3 :: 4.024 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.545 Ave N Shift Values>> N :: 109.91(4.29) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 C 0.41 K 0.08 Q 0.05 C Shift Assignments>> C :: 176.480 CA :: 56.756 CB :: 30.420 CG :: 36.277 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 :: 8.087 HA :: 4.226 HB2 :: 1.952 HB3 :: 2.008 HG2 :: 2.222 HG3 :: 2.286 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 :: 120.757 Ave N Shift Values>> N :: 120.68(3.68) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.2 G 0.01 C Shift Assignments>> C :: 176.535 CA :: 56.239 CB :: 32.799 CG :: 24.729 CD :: 29.038 CE :: 42.211 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 :: 8.322 HA :: 4.315 HB2 :: 1.760 HB3 :: 1.842 HG2 :: 1.410 HG3 :: 1.463 HD2 :: 1.672 HD3 :: 1.672 HE2 :: 2.992 HE3 :: 2.992 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.154 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.28 R 0.07 G 0.02 C Shift Assignments>> C :: 177.392 CA :: 55.167 CB :: 42.364 CG :: 26.950 CD1 :: 25.077 CD2 :: 23.342 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 :: 8.299 HA :: 4.398 HB2 :: 1.604 HB3 :: 1.671 HG :: 1.632 HD11 :: 0.912 HD12 :: 0.912 HD13 :: 0.912 HD21 :: 0.852 HD22 :: 0.852 HD23 :: 0.852 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.630 Ave N Shift Values>> N :: 121.98(4.07) 1.S41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.470 CA :: 58.290 CB :: 64.054 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.307 HA :: 4.449 HB2 :: 3.834 HB3 :: 3.834 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 :: 116.506 Ave N Shift Values>> N :: 116.3(3.95) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.58 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 Y 0.01 HN Overlap>> 1.G37 1.G37 C Shift Assignments>> C :: 171.726 CA :: 44.768 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.215 HA2 :: 4.145 HA3 :: 4.145 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.630 Ave N Shift Values>> N :: 109.91(4.29) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.377 CA :: 63.300 CB :: 32.225 CG :: 27.168 CD :: 49.807 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 :: 4.487 HB2 :: 2.307 HB3 :: 1.989 HG2 :: 2.026 HG3 :: 2.026 HD2 :: 3.634 HD3 :: 3.634 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.S44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.636 CA :: 58.396 CB :: 63.785 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.538 HA :: 4.462 HB2 :: 3.871 HB3 :: 3.871 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 :: 116.384 Ave N Shift Values>> N :: 116.3(3.95) 1.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.898 CA :: 58.388 CB :: 64.109 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.331 HA :: 4.452 HB2 :: 3.855 HB3 :: 3.855 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 :: 117.830 Ave N Shift Values>> N :: 116.3(3.95) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 C Shift Assignments>> C :: 178.968 CA :: 46.227 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.055 HA2 :: 3.768 HA3 :: 3.808 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.868 Ave N Shift Values>> N :: 109.91(4.29) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 46 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 39 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 7 Shift Relative Order (SRO) Results: #Consistent: 46 #Suspicious: 0 C Shift Results: #Consistent: 169 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 255 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 36 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0