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>> G 0.6 L 0.15 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.81 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.44 HA3 :: 3.72 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: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.70 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 :: 121.24 Ave N Shift Values>> N :: 116.3(3.95) 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.27 C 0.24 K 0.22 E 0.13 M 0.07 R 0.03 C Shift Assignments>> C :: 172.22 CA :: 55.62 CB :: 29.60 CG :: 33.97 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 :: 4.30 HB2 :: 2.11 HB3 :: 1.94 HG2 :: 2.30 HG3 :: 2.30 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.M5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.23 Q 0.22 K 0.15 M 0.06 I 0.01 R 0.01 C Shift Assignments>> CA :: 57.64 CB :: 30.34 CG :: 34.52 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 :: 7.98 HA :: 4.11 HB2 :: 2.09 HB3 :: 1.89 HG2 :: 2.26 HG3 :: 2.26 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 :: 126.78 Ave N Shift Values>> N :: 120.1(3.88) 1.H6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.45 C 0.44 W 0.1 C Shift Assignments>> CA :: 56.65 CB :: 31.07 CD2 :: 117.10 CE1 :: 134.90 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>> HA :: 4.57 HB2 :: 3.03 HB3 :: 3.03 HD2 :: 6.93 HE1 :: 7.50 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) 1.S7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 60.90 CB :: 63.39 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.12 HB2 :: 3.87 HB3 :: 3.87 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.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.72 M 0.23 C 0.02 C Shift Assignments>> C :: 175.24 CA :: 52.89 CB :: 19.15 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.27 HB1 :: 1.36 HB2 :: 1.36 HB3 :: 1.36 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.29 R 0.07 G 0.02 A 0.01 HN Overlap>> 1.M11 1.M11 C Shift Assignments>> C :: 171.29 CA :: 55.69 CB :: 42.37 CG :: 27.00 CD1 :: 24.92 CD2 :: 23.32 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 :: 8.03 HA :: 4.21 HB2 :: 1.57 HB3 :: 1.57 HG :: 1.47 HD11 :: 0.78 HD12 :: 0.78 HD13 :: 0.78 HD21 :: 0.84 HD22 :: 0.84 HD23 :: 0.84 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 :: 120.26 Ave N Shift Values>> N :: 121.98(4.07) 1.D10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.38 C 0.35 Q 0.14 K 0.06 E 0.03 R 0.01 HN Overlap>> 1.L9 1.L9 1.W15 1.W15 C Shift Assignments>> C :: 174.36 CA :: 56.00 CB :: 31.89 CG :: 32.60 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 :: 8.07 HA :: 4.36 HB2 :: 2.39 HB3 :: 2.39 HG2 :: 1.95 HG3 :: 1.95 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 :: 120.32 Ave N Shift Values>> N :: 120.1(3.88) 1.T12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 173.19 CA :: 65.05 CB :: 69.04 CG2 :: 21.60 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 :: 8.12 HA :: 4.01 HB :: 4.17 HG21 :: 1.21 HG22 :: 1.21 HG23 :: 1.21 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 :: 113.77 Ave N Shift Values>> N :: 115.7(5.05) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 K 0.08 G 0.07 L 0.01 C Shift Assignments>> C :: 174.72 CA :: 57.90 CB :: 30.11 CG :: 26.91 CD :: 43.41 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 :: 7.88 HA :: 4.06 HB2 :: 1.68 HB3 :: 1.68 HG2 :: 1.47 HG3 :: 1.47 HD2 :: 3.08 HD3 :: 3.08 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 :: 120.97 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.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 Y 0.38 C Shift Assignments>> C :: 174.09 CA :: 59.72 CB :: 38.21 CD1 :: 130.50 CD2 :: 130.50 CE1 :: 115.40 CE2 :: 115.40 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 :: 7.80 HA :: 4.33 HB2 :: 2.84 HB3 :: 2.84 HD1 :: 6.82 HD2 :: 6.82 HE1 :: 6.64 HE2 :: 6.64 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 :: 120.40 Ave N Shift Values>> N :: 120.79(4.69) 1.W15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 W 0.34 HN Overlap>> 1.M11 1.M11 C Shift Assignments>> C :: 174.13 CA :: 57.94 CB :: 29.62 CD1 :: 124.30 CE3 :: 118.50 CZ2 :: 112.10 CZ3 :: 122.10 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 :: 8.12 HA :: 4.61 HB2 :: 3.45 HB3 :: 3.35 HD1 :: 7.19 HE1 :: 10.33 HE3 :: 7.52 HZ2 :: 7.50 HZ3 :: 7.20 HH2 :: 7.09 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 :: 120.37 NE1 :: 129.21 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.38 K 0.09 G 0.07 C Shift Assignments>> CA :: 57.59 CB :: 30.64 CG :: 27.02 CD :: 43.38 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 :: 7.86 HA :: 4.19 HB2 :: 1.80 HB3 :: 1.80 HG2 :: 1.59 HG3 :: 1.59 HD2 :: 3.19 HD3 :: 3.19 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 :: 119.77 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.Q17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.26 Q 0.25 K 0.24 E 0.12 R 0.06 M 0.03 I 0.01 C Shift Assignments>> C :: 174.83 CA :: 57.41 CB :: 28.56 CG :: 33.96 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>> HA :: 4.12 HB2 :: 2.05 HB3 :: 2.05 HG2 :: 2.35 HG3 :: 2.35 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) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.33 R 0.02 C Shift Assignments>> C :: 174.38 CA :: 56.65 CB :: 41.63 CG :: 26.77 CD1 :: 24.47 CD2 :: 23.98 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 :: 8.04 HA :: 4.06 HB2 :: 1.30 HB3 :: 1.30 HG :: 1.18 HD11 :: 0.64 HD12 :: 0.64 HD13 :: 0.64 HD21 :: 0.50 HD22 :: 0.50 HD23 :: 0.50 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 :: 122.82 Ave N Shift Values>> N :: 121.98(4.07) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 L 0.16 F 0.15 K 0.14 C 0.13 Y 0.13 N 0.04 R 0.02 I 0.01 C Shift Assignments>> C :: 174.53 CA :: 56.00 CB :: 40.87 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 :: 8.24 HA :: 4.44 HB2 :: 2.69 HB3 :: 2.63 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 :: 119.10 Ave N Shift Values>> N :: 120.73(4.2) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 L 0.16 F 0.15 K 0.14 C 0.13 Y 0.13 N 0.04 R 0.02 I 0.01 C Shift Assignments>> CA :: 56.00 CB :: 40.87 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 :: 8.08 HA :: 4.44 HB2 :: 2.69 HB3 :: 2.63 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 :: 121.04 Ave N Shift Values>> N :: 120.73(4.2) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.37 C 0.35 M 0.08 K 0.07 I 0.06 Q 0.03 C Shift Assignments>> C :: 174.11 CA :: 57.07 CB :: 30.19 CG :: 36.45 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>> HA :: 4.21 HB2 :: 2.03 HB3 :: 1.95 HG2 :: 2.26 HG3 :: 2.18 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) 1.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.72 C 0.23 M 0.02 I 0.01 C Shift Assignments>> C :: 173.34 CA :: 62.47 CB :: 32.52 CG1 :: 21.05 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 :: 7.99 HA :: 4.02 HB :: 2.05 HG11 :: 0.89 HG12 :: 0.89 HG13 :: 0.89 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 :: 120.03 Ave N Shift Values>> N :: 121.02(4.96) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.21 C 0.02 C Shift Assignments>> C :: 174.93 CA :: 52.66 CB :: 19.11 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.21 HA :: 4.26 HB1 :: 1.36 HB2 :: 1.36 HB3 :: 1.36 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.48 Ave N Shift Values>> N :: 123.23(3.7) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.22 E 0.11 M 0.1 R 0.03 C Shift Assignments>> C :: 173.00 CA :: 55.65 CB :: 29.65 CG :: 33.85 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 :: 8.24 HA :: 4.34 HB2 :: 2.18 HB3 :: 1.97 HG2 :: 2.39 HG3 :: 2.39 HE21 :: 6.85 HE22 :: 7.46 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 :: 118.91 NE2 :: 111.77 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> CA :: 59.88 CB :: 69.79 CG2 :: 21.14 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 :: 7.83 HA :: 4.62 HB :: 4.15 HG21 :: 1.23 HG22 :: 1.23 HG23 :: 1.23 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 :: 117.99 Ave N Shift Values>> N :: 115.7(5.05) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 174.21 CA :: 62.76 CB :: 32.04 CG :: 27.35 CD :: 50.94 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 :: 4.50 HB2 :: 2.25 HB3 :: 1.83 HG2 :: 1.97 HG3 :: 1.97 HD2 :: 3.76 HD3 :: 3.72 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.M27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.4 A 0.37 C 0.22 C Shift Assignments>> CA :: 52.82 CB :: 32.71 CG :: 32.71 CE :: 17.17 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 :: 8.58 HA :: 4.71 HB2 :: 1.93 HB3 :: 1.93 HG2 :: 2.36 HG3 :: 2.61 HE1 :: 1.86 HE2 :: 1.86 HE3 :: 1.86 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 :: 120.94 Ave N Shift Values>> N :: 120.1(3.88) 1.P28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.79 C 0.2 C Shift Assignments>> C :: 174.69 CA :: 63.11 CB :: 32.30 CG :: 27.95 CD :: 50.68 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 :: 4.44 HB2 :: 2.41 HB3 :: 1.92 HG2 :: 2.03 HG3 :: 2.03 HD2 :: 3.88 HD3 :: 3.55 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.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.N33 1.N33 C Shift Assignments>> CA :: 60.90 CB :: 63.39 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.60 HA :: 4.12 HB2 :: 3.87 HB3 :: 3.87 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 :: 117.27 Ave N Shift Values>> N :: 116.3(3.95) 1.E30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.33 E 0.32 K 0.13 I 0.1 Q 0.07 M 0.02 C Shift Assignments>> C :: 173.93 CA :: 58.00 CB :: 28.99 CG :: 35.97 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>> HA :: 4.11 HB2 :: 1.78 HB3 :: 1.78 HG2 :: 1.96 HG3 :: 1.89 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) 1.Y31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 Y 0.35 C Shift Assignments>> C :: 173.37 CA :: 57.61 CB :: 39.00 CD1 :: 130.30 CD2 :: 130.30 CE1 :: 115.50 CE2 :: 115.50 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 :: 7.90 HA :: 4.64 HB2 :: 3.29 HB3 :: 2.74 HD1 :: 7.00 HD2 :: 7.00 HE1 :: 6.73 HE2 :: 6.73 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 :: 117.75 Ave N Shift Values>> N :: 120.79(4.69) 1.Q32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.25 K 0.24 E 0.11 M 0.06 R 0.06 C Shift Assignments>> C :: 173.10 CA :: 57.22 CB :: 29.19 CG :: 33.67 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 :: 7.75 HA :: 4.15 HB2 :: 2.04 HB3 :: 2.04 HG2 :: 2.35 HG3 :: 2.35 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 :: 119.88 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 C 0.18 D 0.14 Y 0.08 F 0.06 L 0.02 E 0.02 M 0.01 HN Overlap>> 1.S29 1.S29 C Shift Assignments>> CA :: 53.37 CB :: 38.39 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 :: 8.52 HA :: 4.69 HB2 :: 2.93 HB3 :: 2.75 HD21 :: 6.92 HD22 :: 7.58 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 :: 117.22 ND2 :: 113.20 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.M34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.45 C 0.41 A 0.12 C Shift Assignments>> C :: 172.40 CA :: 55.83 CB :: 34.15 CG :: 32.02 CE :: 17.17 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 :: 4.62 HB2 :: 2.09 HB3 :: 2.03 HG2 :: 2.50 HG3 :: 2.31 HE1 :: 1.86 HE2 :: 1.86 HE3 :: 1.86 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.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.14 C Shift Assignments>> C :: 171.20 CA :: 60.37 CB :: 71.11 CG2 :: 21.81 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 :: 8.28 HA :: 5.03 HB :: 3.92 HG21 :: 1.00 HG22 :: 1.00 HG23 :: 1.00 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 :: 116.75 Ave N Shift Values>> N :: 115.7(5.05) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 V 0.3 I 0.01 C Shift Assignments>> C :: 170.52 CA :: 59.74 CB :: 36.04 CG1 :: 22.20 CG2 :: 20.59 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 :: 9.24 HA :: 4.56 HB :: 2.10 HG11 :: 0.86 HG12 :: 0.86 HG13 :: 0.86 HG21 :: 0.86 HG22 :: 0.86 HG23 :: 0.86 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 :: 117.88 Ave N Shift Values>> N :: 121.02(4.96) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.17 L 0.16 C 0.11 K 0.07 F 0.06 Y 0.05 R 0.01 C Shift Assignments>> C :: 173.81 CA :: 53.14 CB :: 40.96 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 :: 8.33 HA :: 5.47 HB2 :: 2.57 HB3 :: 2.57 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 :: 123.58 Ave N Shift Values>> N :: 120.73(4.2) 1.I38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 I 0.22 G 0.19 A 0.01 C Shift Assignments>> C :: 171.70 CA :: 59.26 CB :: 43.15 CG1 :: 25.27 CG2 :: 18.96 CD1 :: 14.87 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 :: 9.31 HA :: 5.06 HB :: 1.53 HG12 :: 1.46 HG13 :: 1.46 HG21 :: 0.68 HG22 :: 0.68 HG23 :: 0.68 HD11 :: 0.51 HD12 :: 0.51 HD13 :: 0.51 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 :: 116.25 Ave N Shift Values>> N :: 121.6(4.72) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 L 0.28 C 0.14 A 0.01 C Shift Assignments>> C :: 172.35 CA :: 53.06 CB :: 45.38 CG :: 27.35 CD1 :: 25.24 CD2 :: 23.80 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 :: 8.84 HA :: 4.83 HB2 :: 1.54 HB3 :: 1.23 HG :: 1.26 HD11 :: 0.80 HD12 :: 0.80 HD13 :: 0.80 HD21 :: 0.72 HD22 :: 0.72 HD23 :: 0.72 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 :: 121.57 Ave N Shift Values>> N :: 121.98(4.07) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 K 0.16 Q 0.15 M 0.13 V 0.09 W 0.07 R 0.05 E 0.04 H 0.04 C Shift Assignments>> C :: 174.41 CA :: 58.53 CB :: 33.41 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.46 HA :: 4.39 HB2 :: 3.26 HB3 :: 2.63 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 :: 127.49 Ave N Shift Values>> N :: 119.95(4.79) 1.N41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 C 0.19 D 0.15 Y 0.15 F 0.12 L 0.04 E 0.03 I 0.01 C Shift Assignments>> C :: 172.28 CA :: 54.86 CB :: 38.71 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 :: 9.28 HA :: 4.62 HB2 :: 2.79 HB3 :: 2.56 HD21 :: 6.63 HD22 :: 6.96 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 :: 126.32 ND2 :: 111.90 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 L 0.19 R 0.12 F 0.11 C 0.11 D 0.1 Y 0.09 I 0.01 N 0.01 C Shift Assignments>> C :: 174.40 CA :: 56.65 CB :: 41.91 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 :: 9.36 HA :: 4.94 HB2 :: 2.77 HB3 :: 2.62 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 :: 123.07 Ave N Shift Values>> N :: 120.73(4.2) 1.C43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 W 0.13 K 0.12 R 0.11 M 0.11 E 0.09 H 0.08 V 0.08 Q 0.04 I 0.01 C Shift Assignments>> C :: 174.14 CA :: 58.59 CB :: 31.96 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.26 HA :: 4.94 HB2 :: 3.20 HB3 :: 2.68 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 :: 121.59 Ave N Shift Values>> N :: 119.95(4.79) 1.N44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 Y 0.18 N 0.18 F 0.12 E 0.09 D 0.08 I 0.02 M 0.02 L 0.02 C Shift Assignments>> C :: 171.35 CA :: 55.45 CB :: 37.97 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 :: 7.65 HA :: 4.77 HB2 :: 3.07 HB3 :: 2.94 HD21 :: 6.75 HD22 :: 7.44 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 :: 118.00 ND2 :: 112.20 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.29 R 0.25 L 0.25 C 0.1 F 0.02 D 0.02 Y 0.01 K 0.01 C Shift Assignments>> C :: 170.73 CA :: 44.13 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.22 HA2 :: 4.21 HA3 :: 3.51 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.32 Ave N Shift Values>> N :: 109.91(4.29) 1.R46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.34 C 0.32 K 0.26 G 0.05 C Shift Assignments>> C :: 172.90 CA :: 54.46 CB :: 32.27 CG :: 28.27 CD :: 43.08 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 :: 8.60 HA :: 5.42 HB2 :: 1.82 HB3 :: 1.61 HG2 :: 1.59 HG3 :: 1.48 HD2 :: 3.12 HD3 :: 3.12 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 :: 124.92 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.S47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.84 T 0.15 C Shift Assignments>> C :: 170.83 CA :: 57.72 CB :: 66.39 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.35 HA :: 4.79 HB2 :: 3.73 HB3 :: 3.57 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 :: 115.75 Ave N Shift Values>> N :: 116.3(3.95) 1.T48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 HN Overlap>> 1.A67 1.A67 C Shift Assignments>> C :: 171.92 CA :: 62.35 CB :: 70.32 CG2 :: 21.88 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 :: 8.57 HA :: 5.21 HB :: 3.74 HG21 :: 1.12 HG22 :: 1.12 HG23 :: 1.12 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 :: 120.42 Ave N Shift Values>> N :: 115.7(5.05) 1.V49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 V 0.11 I 0.04 A 0.02 C Shift Assignments>> C :: 171.70 CA :: 58.54 CB :: 36.42 CG1 :: 21.96 CG2 :: 19.23 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 :: 9.02 HA :: 4.80 HB :: 2.24 HG11 :: 0.88 HG12 :: 0.88 HG13 :: 0.88 HG21 :: 0.68 HG22 :: 0.68 HG23 :: 0.68 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 :: 119.32 Ave N Shift Values>> N :: 121.02(4.96) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.22 E 0.15 M 0.06 R 0.03 C Shift Assignments>> C :: 173.27 CA :: 55.86 CB :: 29.25 CG :: 34.24 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 :: 8.32 HA :: 4.45 HB2 :: 2.03 HB3 :: 2.03 HG2 :: 2.44 HG3 :: 2.44 HE21 :: 6.88 HE22 :: 7.67 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 :: 119.39 NE2 :: 112.20 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.F51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 F 0.23 Y 0.09 C Shift Assignments>> C :: 171.97 CA :: 58.85 CB :: 40.10 CD1 :: 129.10 CD2 :: 129.10 CE1 :: 128.70 CE2 :: 128.70 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 :: 8.69 HA :: 4.43 HB2 :: 2.89 HB3 :: 2.81 HD1 :: 6.99 HD2 :: 6.99 HE1 :: 7.05 HE2 :: 7.05 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 :: 125.01 Ave N Shift Values>> N :: 120.69(4.18) 1.H52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 H 0.18 Y 0.08 W 0.06 C Shift Assignments>> CA :: 57.23 CB :: 34.13 CD2 :: 116.30 CE1 :: 134.90 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 :: 6.48 HA :: 4.10 HB2 :: 3.10 HB3 :: 2.81 HD2 :: 7.17 HE1 :: 7.50 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 :: 126.10 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.I53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.81 C 0.18 C Shift Assignments>> CA :: 62.78 CB :: 38.92 CG1 :: 28.05 CG2 :: 18.18 CD1 :: 13.94 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>> HA :: 3.76 HB :: 1.67 HG12 :: 1.38 HG13 :: 1.11 HG21 :: 0.83 HG22 :: 0.83 HG23 :: 0.83 HD11 :: 0.88 HD12 :: 0.88 HD13 :: 0.88 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) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.57 C 0.29 R 0.06 A 0.05 C Shift Assignments>> C :: 174.46 CA :: 55.43 CB :: 41.76 CG :: 27.11 CD1 :: 25.09 CD2 :: 22.34 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>> HA :: 4.37 HB2 :: 1.70 HB3 :: 1.45 HG :: 1.66 HD11 :: 0.68 HD12 :: 0.68 HD13 :: 0.68 HD21 :: 0.81 HD22 :: 0.81 HD23 :: 0.81 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.G55 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.12 C 0.08 R 0.06 C Shift Assignments>> C :: 182.88(A) CA :: 45.07 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.10 HA2 :: 4.28 HA3 :: 3.76 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.00 Ave N Shift Values>> N :: 109.91(4.29) 1.M56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.39 A 0.18 C Shift Assignments>> C :: 170.32 CA :: 55.11 CB :: 35.27 CG :: 32.76 CE :: 16.93 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 :: 8.65 HA :: 4.50 HB2 :: 1.86 HB3 :: 1.66 HG2 :: 2.52 HG3 :: 2.42 HE1 :: 2.00 HE2 :: 2.00 HE3 :: 2.00 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 :: 120.63 Ave N Shift Values>> N :: 120.1(3.88) 1.K57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.45 C 0.38 R 0.08 M 0.05 A 0.01 C Shift Assignments>> C :: 172.23 CA :: 54.85 CB :: 33.42 CG :: 23.84 CD :: 29.33 CE :: 41.65 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 :: 7.85 HA :: 3.52 HB2 :: 0.97 HB3 :: 0.68(S) HG2 :: 0.56 HG3 :: 0.31(S) HD2 :: 1.35 HD3 :: 1.31 HE2 :: 2.74 HE3 :: 2.74 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 :: 125.14 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 C 0.16 E 0.11 R 0.1 V 0.1 I 0.09 H 0.07 Q 0.05 K 0.04 M 0.03 P 0.02 C Shift Assignments>> C :: 175.08 CA :: 60.10 CB :: 30.62 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.68 HA :: 3.63 HB2 :: 2.84 HB3 :: 2.55 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 :: 126.47 Ave N Shift Values>> N :: 119.95(4.79) 1.K59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.37 R 0.21 M 0.01 C Shift Assignments>> C :: 173.46 CA :: 57.85 CB :: 33.08 CG :: 25.55 CD :: 29.20 CE :: 41.96 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 :: 7.45 HA :: 4.02 HB2 :: 1.86 HB3 :: 1.68 HG2 :: 1.52 HG3 :: 1.46 HD2 :: 1.74 HD3 :: 1.74 HE2 :: 3.06 HE3 :: 3.06 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 :: 128.51 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 174.92 CA :: 63.99 CB :: 38.51 CG1 :: 28.33 CG2 :: 18.40 CD1 :: 14.15 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 :: 9.12 HA :: 3.84 HB :: 1.92 HG12 :: 1.36 HG13 :: 1.03 HG21 :: 0.83 HG22 :: 0.83 HG23 :: 0.83 HD11 :: 0.78 HD12 :: 0.78 HD13 :: 0.78 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 :: 122.83 Ave N Shift Values>> N :: 121.6(4.72) 1.C61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 K 0.15 M 0.11 V 0.1 W 0.1 Q 0.09 R 0.08 E 0.06 H 0.05 I 0.01 HN Overlap>> 1.Q68 1.Q68 C Shift Assignments>> C :: 173.53 CA :: 58.75 CB :: 32.74 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.90 HA :: 4.96 HB2 :: 3.17 HB3 :: 2.42 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 :: 120.65 Ave N Shift Values>> N :: 119.95(4.79) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 I 0.35 E 0.14 K 0.02 C Shift Assignments>> C :: 170.72 CA :: 58.96 CB :: 26.79 CG :: 36.92 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 :: 7.24 HA :: 3.83 HB2 :: 2.14 HB3 :: 2.45 HG2 :: 2.03 HG3 :: 1.92 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 :: 114.65 Ave N Shift Values>> N :: 120.68(3.68) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.13 CB :: 64.18 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.13 HA :: 4.39 HB2 :: 3.87 HB3 :: 3.87 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 :: 114.69 Ave N Shift Values>> N :: 116.3(3.95) 1.Y64 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.72 Y 0.27 C Shift Assignments>> C :: 174.14 CA :: 59.03 CB :: 38.35 CD1 :: 130.20 CD2 :: 130.20 CE1 :: 114.90 CE2 :: 114.90(A) 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>> HA :: 4.61 HB2 :: 3.11 HB3 :: 3.11 HD1 :: 6.75 HD2 :: 6.75 HE1 :: 6.50 HE2 :: 6.50 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) 1.N65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 N 0.31 M 0.1 E 0.05 K 0.03 Y 0.03 Q 0.01 P 0.01 F 0.01 D 0.01 C Shift Assignments>> C :: 170.80 CA :: 51.73 CB :: 35.88 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 :: 9.41 HA :: 5.01 HB2 :: 3.02 HB3 :: 2.66 HD21 :: 8.08 HD22 :: 7.08 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 :: 124.59 ND2 :: 113.90 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.T66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 T 0.44 A 0.02 C Shift Assignments>> C :: 169.06 CA :: 58.65 CB :: 72.83 CG2 :: 21.88 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 :: 8.04 HA :: 4.96 HB :: 3.91 HG21 :: 0.93 HG22 :: 0.93 HG23 :: 0.93 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 :: 110.13 Ave N Shift Values>> N :: 115.7(5.05) 1.A67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.34 L 0.33 C 0.16 M 0.11 K 0.03 HN Overlap>> 1.T48 1.T48 C Shift Assignments>> C :: 173.64 CA :: 51.07 CB :: 22.56 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.56 HA :: 4.69 HB1 :: 1.41 HB2 :: 1.41 HB3 :: 1.41 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.40 Ave N Shift Values>> N :: 123.23(3.7) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.23 Q 0.2 K 0.19 M 0.04 I 0.03 R 0.01 HN Overlap>> 1.C61 1.C61 C Shift Assignments>> C :: 173.32 CA :: 57.61 CB :: 29.25 CG :: 34.84 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 :: 8.91 HA :: 4.38 HB2 :: 2.12 HB3 :: 1.96 HG2 :: 2.44 HG3 :: 2.34 HE21 :: 6.82 HE22 :: 7.60 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 :: 120.57 NE2 :: 110.70 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.16 C 0.03 L 0.01 C Shift Assignments>> C :: 174.63 CA :: 52.08 CB :: 19.75 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.92 HA :: 4.37 HB1 :: 1.21 HB2 :: 1.21 HB3 :: 1.21 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.72 Ave N Shift Values>> N :: 123.23(3.7) 1.G70 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 HN Overlap>> 1.G71 1.G71 C Shift Assignments>> C :: 171.58 CA :: 45.20 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.33 HA2 :: 4.00 HA3 :: 4.00 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.44 Ave N Shift Values>> N :: 109.91(4.29) 1.G71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.1 C 0.08 R 0.04 HN Overlap>> 1.G70 1.G70 C Shift Assignments>> C :: 171.15 CA :: 45.17 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.33 HA2 :: 3.94 HA3 :: 3.94 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.43 Ave N Shift Values>> N :: 109.91(4.29) 1.R72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.35 K 0.11 G 0.06 C Shift Assignments>> C :: 173.35 CA :: 55.70 CB :: 30.90 CG :: 27.04 CD :: 43.30 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 :: 8.21 HA :: 4.34 HB2 :: 1.75 HB3 :: 1.70 HG2 :: 1.57 HG3 :: 1.57 HD2 :: 3.08 HD3 :: 3.08 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 :: 120.59 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.R73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.34 K 0.13 G 0.06 C Shift Assignments>> C :: 173.20 CA :: 55.56 CB :: 30.69 CG :: 27.41 CD :: 43.30 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 :: 8.45 HA :: 4.35 HB2 :: 1.74 HB3 :: 1.74 HG2 :: 1.57 HG3 :: 1.57 HD2 :: 3.13 HD3 :: 3.13 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 :: 123.80 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.I74 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 :: 173.23 CA :: 61.03 CB :: 38.92 CG1 :: 27.25 CG2 :: 17.58 CD1 :: 13.01 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 :: 8.36 HA :: 4.16 HB :: 1.81 HG12 :: 1.41 HG13 :: 1.12 HG21 :: 0.85 HG22 :: 0.85 HG23 :: 0.85 HD11 :: 0.80 HD12 :: 0.80 HD13 :: 0.80 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 :: 123.33 Ave N Shift Values>> N :: 121.6(4.72) 1.S75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.D77 1.D77 C Shift Assignments>> C :: 171.62 CA :: 57.89 CB :: 64.00 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.34 HA :: 4.45 HB2 :: 3.79 HB3 :: 3.79 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 :: 119.95 Ave N Shift Values>> N :: 116.3(3.95) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.27 K 0.04 G 0.02 A 0.01 C Shift Assignments>> C :: 173.73 CA :: 55.51 CB :: 42.29 CD1 :: 24.97 CD2 :: 23.76 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 :: 8.40 HA :: 4.30 HB2 :: 1.58 HB3 :: 1.58 HD11 :: 0.88 HD12 :: 0.88 HD13 :: 0.88 HD21 :: 0.79 HD22 :: 0.79 HD23 :: 0.79 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 :: 124.86 Ave N Shift Values>> N :: 121.98(4.07) 1.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.2 K 0.14 C 0.11 F 0.08 N 0.08 Y 0.07 R 0.04 HN Overlap>> 1.S75 1.S75 C Shift Assignments>> C :: 173.19 CA :: 54.54 CB :: 41.25 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 :: 8.24 HA :: 4.53 HB2 :: 2.65 HB3 :: 2.57 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 :: 119.92 Ave N Shift Values>> N :: 120.73(4.2) 1.Q78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.26 C 0.24 K 0.2 M 0.13 E 0.11 R 0.02 C Shift Assignments>> C :: 171.81 CA :: 55.45 CB :: 29.92 CG :: 33.86 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 :: 8.12 HA :: 4.31 HB2 :: 1.95 HB3 :: 1.95 HG2 :: 2.30 HG3 :: 2.30 HE21 :: 6.81 HE22 :: 7.58 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 :: 120.08 NE2 :: 112.20 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.34 I 0.13 K 0.06 M 0.05 Q 0.02 C Shift Assignments>> CA :: 58.60 CB :: 30.03 CG :: 36.42 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 :: 7.94 HA :: 4.02 HB2 :: 1.97 HB3 :: 1.97 HG2 :: 2.27 HG3 :: 2.13 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 :: 115.07 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 2.ZN1 Overall Status: Residue type not supported. ########################################################################### Overall Results: #Consistent: 76 #Clerical: 0 #Suspicious: 1 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 76 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 79 #Suspicious: 0 C Shift Results: #Consistent: 306 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 H Shift Results: #Consistent: 495 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 72 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G55 C = 182.88(A), Expected = 174.04, Std = 1.9400, ChiSquare = 5.1963e-06 1.K57 HB3 = 0.68(S), Expected = 1.78, Std = 0.2600, ChiSquare = 2.3289e-05 1.K57 HG3 = 0.31(S), Expected = 1.37, Std = 0.2900, ChiSquare = 2.5701e-04 1.Y64 CE2 = 114.90(A), Expected = 117.91, Std = 2.6000, ChiSquare = 2.4699e-01