Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.61 Q 0.23 E 0.1 K 0.03 C Shift Assignments>> CA :: 55.976 CB :: 33.446 CG :: 32.504 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> HA :: 4.343 HB2 :: 1.900 HG2 :: 2.364 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 62.802 CB :: 33.192 CG1 :: 21.239 CG2 :: 21.351 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 :: 8.021 HA :: 3.975 HB :: 1.938 HG11 :: 0.803 HG12 :: 0.803 HG13 :: 0.803 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 :: 121.358 Ave N Shift Values>> N :: 121.02(4.96) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.61 M 0.19 I 0.09 K 0.06 Q 0.03 C Shift Assignments>> CA :: 56.968 CB :: 30.819 CG :: 36.677 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 :: 8.353 HA :: 4.195 HB2 :: 1.888 HG2 :: 2.132 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 :: 124.728 Ave N Shift Values>> N :: 120.68(3.68) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.F77 1.F77 C Shift Assignments>> CA :: 58.859 CB :: 64.084 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.189 HA :: 4.284 HB2 :: 3.741 HB3 :: 3.742 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 :: 117.206 Ave N Shift Values>> N :: 116.3(3.95) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.56 R 0.38 M 0.04 C Shift Assignments>> CA :: 56.674 CB :: 33.415 CG :: 25.121 CD :: 29.567 CE :: 42.519 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 :: 8.119 HA :: 3.986 HB2 :: 1.679 HG2 :: 1.307 HD2 :: 1.579 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 :: 122.777 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 R 0.41 M 0.03 HN Overlap>> 1.T20 1.T20 C Shift Assignments>> CA :: 56.531 CB :: 33.430 CG :: 25.166 CD :: 29.357 CE :: 42.954 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 :: 8.111 HA :: 4.212 HB2 :: 1.652 HB3 :: 1.830 HG2 :: 1.567 HG3 :: 1.306 HD2 :: 1.724 HD3 :: 1.624 HE2 :: 2.863 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 :: 122.547 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 61.045 CB :: 39.221 CG2 :: 18.148 CD1 :: 12.913 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 :: 7.975 HA :: 4.043 HB :: 1.704 HG12 :: 1.386 HG13 :: 1.122 HG21 :: 0.933 HG22 :: 0.933 HG23 :: 0.933 HD11 :: 0.224 HD12 :: 0.727 HD13 :: 0.727 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 :: 123.836 Ave N Shift Values>> N :: 121.6(4.72) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.21 L 0.02 C Shift Assignments>> CA :: 52.668 CB :: 20.027 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.442 HA :: 4.264 HB1 :: 1.367 HB2 :: 1.299 HB3 :: 1.299 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 130.325 Ave N Shift Values>> N :: 123.23(3.7) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 K 0.48 M 0.03 C Shift Assignments>> CA :: 54.572 CB :: 35.552 CG :: 25.021 CD :: 29.479 CE :: 42.791 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 :: 8.068 HA :: 4.779 HB2 :: 1.235 HB3 :: 1.560 HG2 :: 1.295 HG3 :: 1.059 HD2 :: 1.458 HE2 :: 2.778 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 :: 117.661 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.76 R 0.2 M 0.02 A 0.01 C Shift Assignments>> CA :: 54.457 CB :: 34.941 CG :: 24.337 CD :: 28.606 CE :: 42.348 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 :: 9.150 HA :: 4.327 HB2 :: 1.173 HB3 :: 1.289 HG2 :: 0.595 HG3 :: 0.842 HD2 :: 1.279 HD3 :: 1.165 HE2 :: 2.587 HE3 :: 2.467 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 :: 123.396 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.55 R 0.41 M 0.02 C Shift Assignments>> CA :: 56.473 CB :: 33.807 CG :: 25.675 CD :: 29.303 CE :: 42.319 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 :: 8.381 HA :: 4.771 HB2 :: 1.535 HB3 :: 1.454 HG2 :: 1.091 HD2 :: 1.238 HD3 :: 1.261 HE2 :: 2.764 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 :: 125.807 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 61.408 CB :: 70.848 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 :: 8.716 HA :: 4.491 HB :: 3.760 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 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 :: 119.245 Ave N Shift Values>> N :: 115.7(5.05) 1.T20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 1.K13 1.K13 C Shift Assignments>> CA :: 62.590 CB :: 70.610 CG2 :: 22.172 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 :: 8.187 HA :: 4.912 HB :: 3.784 HG21 :: 0.937 HG22 :: 0.937 HG23 :: 0.937 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 :: 122.630 Ave N Shift Values>> N :: 115.7(5.05) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.05 C Shift Assignments>> CA :: 53.835 CB :: 45.299 CG :: 27.505 CD1 :: 24.946 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 :: 8.707 HA :: 4.429 HB2 :: 1.230 HB3 :: 1.284 HG :: 1.389 HD11 :: 0.731 HD12 :: 0.731 HD13 :: 0.731 HD21 :: 0.667 HD22 :: 0.667 HD23 :: 0.667 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 :: 126.794 Ave N Shift Values>> N :: 121.98(4.07) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.11 L 0.04 C Shift Assignments>> CA :: 50.828 CB :: 20.869 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.768 HA :: 4.834 HB1 :: 0.980 HB2 :: 0.980 HB3 :: 0.980 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.460 Ave N Shift Values>> N :: 123.23(3.7) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 R 0.38 D 0.05 F 0.05 Y 0.03 K 0.02 C Shift Assignments>> CA :: 55.964 CB :: 44.260 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 :: 8.267 HA :: 4.835 HB2 :: 3.202 HB3 :: 2.639 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 :: 120.500 Ave N Shift Values>> N :: 120.69(4.18) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 K 0.23 R 0.18 F 0.11 D 0.11 Y 0.08 I 0.01 N 0.01 C Shift Assignments>> CA :: 56.474 CB :: 42.236 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 :: 9.562 HA :: 4.568 HB2 :: 2.791 HB3 :: 2.581 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 :: 124.606 Ave N Shift Values>> N :: 120.73(4.2) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.5 E 0.41 M 0.03 K 0.03 Q 0.01 C Shift Assignments>> CA :: 60.959 CB :: 30.287 CG :: 36.589 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 :: 8.990 HA :: 3.742 HB2 :: 1.901 HB3 :: 1.835 HG2 :: 2.221 HG3 :: 2.120 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 :: 123.565 Ave N Shift Values>> N :: 120.68(3.68) 1.D26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.31 F 0.28 D 0.12 I 0.08 L 0.07 N 0.06 E 0.03 K 0.01 C Shift Assignments>> CA :: 56.926 CB :: 39.231 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 :: 8.334 HA :: 4.527 HB2 :: 2.694 HB3 :: 2.372 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 :: 118.092 Ave N Shift Values>> N :: 120.73(4.2) 1.V27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.98 P 0.01 C Shift Assignments>> CA :: 67.607 CB :: 32.260 CG1 :: 23.800 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 :: 8.026 HA :: 3.275 HB :: 2.301 HG11 :: 0.947 HG12 :: 0.947 HG13 :: 0.947 HG21 :: 0.653 HG22 :: 0.653 HG23 :: 0.653 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 :: 126.938 Ave N Shift Values>> N :: 121.02(4.96) 1.Y28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 F 0.15 Y 0.13 C Shift Assignments>> CA :: 63.011 CB :: 38.985 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 :: 8.367 HA :: 3.554 HB2 :: 2.965 HB3 :: 2.736 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 :: 118.599 Ave N Shift Values>> N :: 120.79(4.69) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.2 I 0.15 E 0.13 R 0.12 V 0.11 H 0.08 Q 0.06 K 0.05 P 0.03 M 0.03 C Shift Assignments>> CA :: 60.312 CB :: 30.311 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.851 HA :: 4.050 HB2 :: 3.369 HB3 :: 3.189 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 116.358 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.T30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 T 0.31 I 0.01 C Shift Assignments>> CA :: 68.442 CG2 :: 22.108 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 :: 7.870 HA :: 4.125 HB :: 3.649 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 :: 115.251 Ave N Shift Values>> N :: 115.7(5.05) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.84 K 0.13 R 0.01 C Shift Assignments>> CA :: 58.398 CB :: 42.398 CG :: 24.981 CD1 :: 24.419 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 :: 8.260 HA :: 3.734 HB2 :: 1.384 HB3 :: 1.410 HD11 :: 0.768 HD12 :: 0.768 HD13 :: 0.768 HD21 :: 0.474 HD22 :: 0.474 HD23 :: 0.474 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 :: 121.640 Ave N Shift Values>> N :: 121.98(4.07) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.61 R 0.35 M 0.03 C Shift Assignments>> CA :: 60.037 CB :: 31.717 CG :: 25.034 CD :: 29.458 CE :: 42.444 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 :: 8.224 HA :: 3.742 HB2 :: 1.436 HB3 :: 1.729 HG2 :: 1.158 HD2 :: 1.479 HE2 :: 2.816 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 :: 120.687 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 K 0.16 C Shift Assignments>> CA :: 58.553 CB :: 42.463 CG :: 25.773 CD1 :: 23.062 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 :: 7.607 HA :: 3.936 HB2 :: 1.898 HB3 :: 1.373 HG :: 1.598 HD11 :: 0.756 HD12 :: 0.756 HD13 :: 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 :: 119.051 Ave N Shift Values>> N :: 121.98(4.07) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 67.719 CB :: 32.060 CG1 :: 23.109 CG2 :: 23.071 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 :: 8.411 HA :: 3.461 HB :: 2.250 HG11 :: 1.048 HG12 :: 1.048 HG13 :: 1.048 HG21 :: 1.069 HG22 :: 1.069 HG23 :: 1.069 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 :: 120.057 Ave N Shift Values>> N :: 121.02(4.96) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.26 V 0.25 T 0.22 I 0.17 F 0.02 Y 0.01 W 0.01 S 0.01 C Shift Assignments>> CA :: 63.069 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.443 HA :: 3.973 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 :: 115.928 Ave N Shift Values>> N :: 116.3(3.95) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.369 CB :: 32.336 CG1 :: 22.837 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 :: 7.521 HA :: 3.748 HB :: 2.048 HG11 :: 1.017 HG12 :: 1.017 HG13 :: 1.017 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 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 :: 120.712 Ave N Shift Values>> N :: 121.02(4.96) 1.Y37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 F 0.2 Y 0.18 E 0.01 C Shift Assignments>> CA :: 62.036 CB :: 38.921 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 :: 7.968 HA :: 4.157 HB2 :: 3.149 HB3 :: 2.943 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 :: 121.113 Ave N Shift Values>> N :: 120.79(4.69) 1.L38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 K 0.17 A 0.09 C Shift Assignments>> CA :: 55.028 CB :: 42.674 CG :: 27.174 CD1 :: 22.484 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 :: 8.417 HA :: 4.051 HB2 :: 1.610 HB3 :: 1.504 HG :: 1.961 HD11 :: 0.989 HD12 :: 0.989 HD13 :: 0.989 HD21 :: 0.908 HD22 :: 0.908 HD23 :: 0.908 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 :: 114.228 Ave N Shift Values>> N :: 121.98(4.07) 1.N39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 Y 0.16 E 0.1 D 0.1 F 0.1 M 0.04 L 0.01 I 0.01 K 0.01 C Shift Assignments>> CA :: 54.292 CB :: 37.677 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 :: 7.822 HA :: 4.220 HB2 :: 3.112 HB3 :: 2.519 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 :: 117.898 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.58 K 0.41 C Shift Assignments>> CA :: 54.725 CB :: 35.662 CG :: 27.074 CD :: 44.183 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 :: 7.944 HA :: 4.525 HB2 :: 1.669 HB3 :: 1.179 HG2 :: 1.498 HG3 :: 1.660 HD2 :: 3.256 HD3 :: 2.769 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 :: 116.306 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.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 R 0.3 D 0.13 K 0.09 F 0.05 Y 0.04 N 0.01 C Shift Assignments>> CA :: 54.939 CB :: 43.261 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 :: 8.481 HA :: 4.311 HB2 :: 2.493 HB3 :: 2.572 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 :: 122.875 Ave N Shift Values>> N :: 120.73(4.2) 1.M42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 E 0.27 Q 0.16 I 0.05 K 0.02 C Shift Assignments>> CA :: 60.618 CB :: 34.191 CG :: 32.443 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.745 HA :: 3.591 HB2 :: 1.937 HG2 :: 2.189 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 125.065 Ave N Shift Values>> N :: 120.1(3.88) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 67.160 CB :: 68.463 CG2 :: 23.005 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 :: 8.314 HA :: 3.590 HB :: 4.141 HG21 :: 1.141 HG22 :: 1.156 HG23 :: 1.156 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 :: 112.506 Ave N Shift Values>> N :: 115.7(5.05) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 I 0.45 M 0.03 K 0.03 C Shift Assignments>> CA :: 59.658 CB :: 30.167 CG :: 37.355 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 :: 7.312 HA :: 4.089 HB2 :: 2.123 HB3 :: 2.255 HG2 :: 2.260 HG3 :: 2.300 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 :: 121.383 Ave N Shift Values>> N :: 120.68(3.68) 1.I45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 65.725 CB :: 37.747 CG2 :: 14.264 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 :: 7.207 HA :: 2.982 HB :: 1.302 HG12 :: 1.275 HG21 :: 0.443 HG22 :: 0.443 HG23 :: 0.443 HD11 :: 0.428 HD12 :: 0.428 HD13 :: 0.428 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 :: 118.923 Ave N Shift Values>> N :: 121.6(4.72) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.98 V 0.01 C Shift Assignments>> CA :: 66.580 CB :: 37.923 CG2 :: 18.243 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 :: 7.756 HA :: 3.089 HB :: 1.655 HG13 :: 0.721 HG21 :: 0.674 HG22 :: 0.674 HG23 :: 0.674 HD11 :: 0.599 HD12 :: 0.504 HD13 :: 0.504 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 :: 117.749 Ave N Shift Values>> N :: 121.6(4.72) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 E 0.07 C Shift Assignments>> CA :: 61.668 CB :: 29.922 CG :: 38.746 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 :: 8.164 HA :: 3.628 HB2 :: 2.097 HB3 :: 1.964 HG2 :: 2.281 HG3 :: 2.240 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.948 Ave N Shift Values>> N :: 120.68(3.68) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 E 0.09 HN Overlap>> 1.I72 1.I72 C Shift Assignments>> CA :: 61.253 CB :: 30.458 CG :: 38.972 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 :: 7.952 HA :: 3.538 HB2 :: 2.146 HG2 :: 2.368 HG3 :: 2.433 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 :: 119.281 Ave N Shift Values>> N :: 120.68(3.68) 1.A49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.67 A 0.23 I 0.08 C Shift Assignments>> CA :: 55.889 CB :: 17.733 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.458 HA :: 4.038 HB1 :: 1.246 HB2 :: 1.246 HB3 :: 1.246 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.358 Ave N Shift Values>> N :: 123.23(3.7) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 67.362 CB :: 31.916 CG1 :: 22.717 CG2 :: 22.727 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 :: 8.474 HA :: 3.449 HB :: 2.168 HG11 :: 0.906 HG12 :: 0.906 HG13 :: 0.906 HG21 :: 0.671 HG22 :: 0.671 HG23 :: 0.671 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.540 Ave N Shift Values>> N :: 121.02(4.96) 1.V51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 I 0.08 P 0.03 C Shift Assignments>> CA :: 68.759 CB :: 31.462 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 :: 8.361 HA :: 3.402 HB :: 1.833 HG11 :: 0.742 HG12 :: 0.742 HG13 :: 0.742 HG21 :: 0.155 HG22 :: 0.155 HG23 :: 0.155 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 :: 121.473 Ave N Shift Values>> N :: 121.02(4.96) 1.M52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.69 Q 0.16 E 0.1 K 0.01 C Shift Assignments>> CA :: 59.733 CB :: 33.079 CG :: 33.166 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.681 HA :: 4.063 HB2 :: 2.273 HB3 :: 2.265 HG2 :: 2.821 HG3 :: 2.549 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 117.866 Ave N Shift Values>> N :: 120.1(3.88) 1.W53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.4 V 0.3 I 0.17 W 0.06 R 0.01 E 0.01 C Shift Assignments>> CA :: 63.129 CB :: 30.767 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 :: 8.302 HA :: 3.929 HB2 :: 3.652 HB3 :: 3.213 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 :: 121.939 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 K 0.35 R 0.03 C Shift Assignments>> CA :: 59.240 CB :: 42.369 CG :: 26.524 CD1 :: 24.008 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 :: 8.779 HA :: 3.767 HB2 :: 2.331 HB3 :: 1.234 HG :: 2.290 HD11 :: 0.753 HD12 :: 0.753 HD13 :: 0.753 HD21 :: 0.930 HD22 :: 0.930 HD23 :: 0.930 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 :: 121.457 Ave N Shift Values>> N :: 121.98(4.07) 1.I55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 66.242 CB :: 39.123 CG2 :: 18.016 CD1 :: 15.675 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 :: 8.124 HA :: 3.353 HB :: 1.827 HG12 :: 0.936 HG13 :: 0.829 HD11 :: 0.771 HD12 :: 0.854 HD13 :: 0.854 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 :: 117.076 Ave N Shift Values>> N :: 121.6(4.72) 1.Q56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.29 E 0.26 I 0.07 R 0.04 M 0.03 C Shift Assignments>> CA :: 58.623 CB :: 28.723 CG :: 34.570 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 :: 8.152 HA :: 3.876 HB2 :: 1.843 HG2 :: 2.315 HG3 :: 2.199 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.099 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.31 D 0.29 Y 0.13 F 0.12 L 0.09 K 0.01 I 0.01 C Shift Assignments>> CA :: 54.239 CB :: 39.477 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 :: 7.377 HA :: 4.381 HB2 :: 2.048 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 :: 114.992 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.57 R 0.41 M 0.01 C Shift Assignments>> CA :: 61.414 CB :: 33.948 CG :: 25.736 CD :: 29.930 CE :: 42.039 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 :: 7.125 HA :: 3.543 HB2 :: 1.771 HB3 :: 1.993 HG2 :: 1.693 HG3 :: 1.260 HD2 :: 1.669 HE2 :: 2.806 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 :: 121.572 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.54 I 0.28 K 0.11 M 0.02 Q 0.02 C Shift Assignments>> CA :: 58.361 CB :: 29.149 CG :: 36.757 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 :: 8.283 HA :: 4.051 HB2 :: 2.040 HB3 :: 1.716 HG2 :: 2.192 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 :: 112.893 Ave N Shift Values>> N :: 120.68(3.68) 1.K60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 R 0.44 M 0.04 C Shift Assignments>> CA :: 56.329 CB :: 33.508 CG :: 25.441 CD :: 29.755 CE :: 42.619 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 :: 7.716 HA :: 4.313 HB2 :: 1.959 HB3 :: 1.719 HG2 :: 1.313 HD2 :: 1.584 HE2 :: 3.213 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 :: 117.009 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.19 L 0.19 K 0.08 F 0.06 Y 0.05 R 0.02 C Shift Assignments>> CA :: 52.830 CB :: 41.113 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 :: 7.149 HA :: 4.396 HB2 :: 1.849 HB3 :: 1.626 HG :: 1.104 HD11 :: 0.812 HD12 :: 0.781 HD13 :: 0.781 HD21 :: 0.693 HD22 :: 0.693 HD23 :: 0.693 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 :: 119.051 Ave N Shift Values>> N :: 121.98(4.07) 1.P62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.46 P 0.42 I 0.04 W 0.03 R 0.01 C Shift Assignments>> CA :: 63.124 CB :: 32.547 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 :: 4.158 HB2 :: 2.125 HB3 :: 1.602 HG2 :: 1.350 HG3 :: 1.139 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.N63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.34 F 0.27 I 0.1 E 0.08 D 0.07 N 0.05 L 0.03 M 0.01 C Shift Assignments>> CA :: 57.183 CB :: 38.593 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 :: 8.753 HA :: 4.084 HB2 :: 2.685 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 :: 121.680 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 I 0.4 K 0.08 M 0.01 Q 0.01 C Shift Assignments>> CA :: 59.489 CB :: 29.166 CG :: 36.699 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 :: 9.374 HA :: 4.043 HB2 :: 1.929 HG2 :: 2.176 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.088 Ave N Shift Values>> N :: 120.68(3.68) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 R 0.39 HN Overlap>> 1.F76 1.F76 C Shift Assignments>> CA :: 55.236 CB :: 43.696 CG :: 28.079 CD1 :: 24.279 CD2 :: 26.074 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 :: 7.558 HA :: 4.343 HB2 :: 1.385 HB3 :: 1.549 HG :: 1.530 HD11 :: 0.798 HD12 :: 0.798 HD13 :: 0.798 HD21 :: 0.784 HD22 :: 0.784 HD23 :: 0.784 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 :: 116.502 Ave N Shift Values>> N :: 121.98(4.07) 1.K66 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.4 V 0.31 I 0.16 W 0.06 R 0.01 E 0.01 C Shift Assignments>> CA :: 63.055(A) CB :: 30.862 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 :: 7.333 HA :: 4.183 HB2 :: 1.927 HB3 :: 1.842 HE2 :: 3.005 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 :: 119.570 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 66.115 CB :: 31.444 CG :: 28.800 CD :: 50.918 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 :: 4.343 HB2 :: 2.297 HB3 :: 1.750 HG2 :: 1.917 HD2 :: 3.702 HD3 :: 3.523 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.K68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.52 R 0.45 M 0.01 C Shift Assignments>> CA :: 58.256 CB :: 31.608 CG :: 25.116 CD :: 28.420 CE :: 42.334 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 :: 6.932 HA :: 4.123 HB2 :: 1.922 HG2 :: 1.485 HG3 :: 1.462 HD2 :: 1.690 HD3 :: 1.639 HE2 :: 2.877 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 :: 116.496 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 65.690 CB :: 37.689 CG2 :: 18.060 CD1 :: 14.102 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 :: 7.730 HA :: 3.493 HB :: 1.900 HG12 :: 0.726 HG21 :: 0.712 HG22 :: 0.712 HG23 :: 0.712 HD11 :: 0.640 HD12 :: 0.640 HD13 :: 0.640 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 :: 119.618 Ave N Shift Values>> N :: 121.6(4.72) 1.D70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 Y 0.26 K 0.11 L 0.1 I 0.09 D 0.07 R 0.01 C Shift Assignments>> CA :: 58.157 CB :: 40.509 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 :: 7.953 HA :: 4.295 HB2 :: 2.645 HB3 :: 2.566 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 :: 120.861 Ave N Shift Values>> N :: 120.73(4.2) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 I 0.36 K 0.05 M 0.05 Q 0.02 C Shift Assignments>> CA :: 60.149 CB :: 30.228 CG :: 36.439 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 :: 7.754 HA :: 3.933 HB2 :: 2.125 HB3 :: 2.224 HG2 :: 2.312 HG3 :: 2.161 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 :: 120.017 Ave N Shift Values>> N :: 120.68(3.68) 1.I72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.E48 1.E48 C Shift Assignments>> CA :: 65.984 CB :: 39.280 CD1 :: 14.770 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 :: 8.011 HA :: 3.735 HB :: 1.865 HG12 :: 1.009 HG13 :: 0.858 HG21 :: 0.856 HG22 :: 0.856 HG23 :: 0.856 HD11 :: 0.657 HD12 :: 0.657 HD13 :: 0.657 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 :: 119.194 Ave N Shift Values>> N :: 121.6(4.72) 1.S73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> CA :: 63.017 CB :: 63.493 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.647 HA :: 4.022 HB2 :: 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 :: 114.894 Ave N Shift Values>> N :: 116.3(3.95) 1.K74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 R 0.48 M 0.02 C Shift Assignments>> CA :: 59.185 CB :: 32.981 CG :: 25.661 CD :: 29.742 CE :: 42.767 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 :: 7.459 HA :: 4.025 HB2 :: 1.830 HB3 :: 1.921 HG2 :: 1.601 HG3 :: 1.613 HD2 :: 1.607 HE2 :: 2.886 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 :: 119.071 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.89 K 0.1 C Shift Assignments>> CA :: 58.494 CB :: 31.226 CG :: 28.201 CD :: 44.305 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 :: 7.436 HA :: 4.071 HB2 :: 1.788 HB3 :: 1.762 HG3 :: 1.314 HD2 :: 3.000 HD3 :: 3.106 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 :: 115.607 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.F76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 I 0.22 Y 0.2 K 0.13 R 0.07 L 0.04 HN Overlap>> 1.L65 1.L65 C Shift Assignments>> CA :: 60.829 CB :: 41.653 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 :: 7.604 HA :: 3.911 HB2 :: 2.421 HB3 :: 2.178 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 :: 116.463 Ave N Shift Values>> N :: 120.69(4.18) 1.F77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 Y 0.19 N 0.18 F 0.18 L 0.11 K 0.02 I 0.02 E 0.01 HN Overlap>> 1.S11 1.S11 C Shift Assignments>> CA :: 55.257 CB :: 39.633 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 :: 8.161 HA :: 5.047 HB2 :: 3.086 HB3 :: 2.896 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 :: 117.192 Ave N Shift Values>> N :: 120.69(4.18) 1.P78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 63.937 CB :: 32.547 CG :: 27.658 CD :: 50.747 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 :: 4.417 HB2 :: 2.251 HB3 :: 1.859 HG2 :: 0.842 HD2 :: 3.275 HD3 :: 3.496 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.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.22 L 0.01 C Shift Assignments>> CA :: 52.807 CB :: 19.768 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.223 HA :: 4.280 HB1 :: 1.324 HB2 :: 1.324 HB3 :: 1.324 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.839 Ave N Shift Values>> N :: 123.23(3.7) 1.K80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.2 K 0.19 M 0.17 E 0.17 V 0.07 W 0.04 Y 0.03 R 0.03 H 0.02 I 0.02 C Shift Assignments>> CA :: 58.129 CB :: 34.404 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 :: 7.689 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 :: 125.559 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) ########################################################################### Overall Results: #Consistent: 79 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 73 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 7 Shift Relative Order (SRO) Results: #Consistent: 80 #Suspicious: 0 C Shift Results: #Consistent: 226 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 464 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 69 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K66 CA = 63.055(A), Expected = 56.84, Std = 2.2500, ChiSquare = 5.7409e-03