============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 48 0.840 -16.049 -1.975 35.739 -99.200 -91.000 HIS 49 0.900 -11.126 -1.791 33.516 -99.200 -91.000 HIS 50 0.900 -11.476 4.955 29.555 -99.200 -91.000 TYR 74 0.840 -30.187 4.029 33.098 -99.200 -91.000 TYR 75 0.840 -21.760 4.968 36.447 -99.200 -91.000 PHE 82 1.000 -17.382 18.120 35.501 -99.200 -91.000 TYR 83 0.840 -16.021 26.906 32.767 -99.200 -91.000 TYR 87 0.840 -1.097 27.185 32.055 -99.200 -91.000 TYR 95 0.840 7.423 19.976 32.119 -99.200 -91.000 PHE 108 1.000 -0.040 26.879 14.966 -99.200 -91.000 TYR 113 0.840 0.453 29.782 9.269 -99.200 -91.000 PHE 115 1.000 5.965 28.523 13.998 -99.200 -91.000 PHE 130 1.000 -6.569 26.378 30.462 -99.200 -91.000 TYR 139 0.840 -20.055 37.287 40.263 -99.200 -91.000 PHE 150 1.000 -30.304 33.827 31.105 -99.200 -91.000 HIS 157 0.900 -21.050 29.870 23.009 -99.200 -91.000 TRP 161 1.040 -19.105 37.094 24.109 -99.200 -91.000 TRP6 161 1.020 -18.160 38.593 22.545 -99.200 -91.000 TYR 173 0.840 -4.550 37.911 26.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ulyA1 ALA 2 HA 0.03 -0.03 0.21 -0.75 4.34 3.80 1ulyA1 ALA 2 HB3 0.01 -0.04 0.19 -0.04 1.41 1.53 1ulyA1 LYS 3 H 0.01 -0.02 0.16 -0.55 8.42 8.03 1ulyA1 LYS 3 HA 0.02 0.38 0.86 -0.75 4.32 4.83 1ulyA1 LYS 3 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 1ulyA1 LYS 3 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1ulyA1 LYS 3 HG2 0.00 0.15 0.01 -0.04 1.46 1.58 1ulyA1 LYS 3 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.38 1ulyA1 LYS 3 HD2 -0.02 -0.07 -0.31 -0.04 1.69 1.26 1ulyA1 LYS 3 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.58 1ulyA1 LYS 3 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1ulyA1 LYS 3 HE3 0.00 -0.05 -0.12 -0.04 2.99 2.79 1ulyA1 LYS 4 H 0.01 0.03 0.11 -0.55 8.42 8.01 1ulyA1 LYS 4 HA -0.01 0.09 0.63 -0.75 4.32 4.28 1ulyA1 LYS 4 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1ulyA1 LYS 4 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1ulyA1 LYS 4 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1ulyA1 LYS 4 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1ulyA1 LYS 4 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1ulyA1 LYS 4 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 1ulyA1 LYS 4 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1ulyA1 LYS 4 HE3 0.06 0.04 -0.17 -0.04 2.99 2.89 1ulyA1 VAL 5 H 0.03 0.18 -0.02 -0.55 8.24 7.88 1ulyA1 VAL 5 HA 0.04 0.26 0.90 -0.75 4.13 4.58 1ulyA1 VAL 5 HB 0.06 -0.02 -0.05 -0.04 2.12 2.07 1ulyA1 VAL 5 HG13 0.22 0.00 -0.23 -0.04 0.97 0.92 1ulyA1 VAL 5 HG23 0.10 -0.03 -0.27 -0.04 0.95 0.72 1ulyA1 LYS 6 H 0.16 0.49 0.17 -0.55 8.42 8.69 1ulyA1 LYS 6 HA 0.13 0.16 0.74 -0.75 4.32 4.60 1ulyA1 LYS 6 HB2 0.17 0.20 -0.22 -0.04 1.87 1.97 1ulyA1 LYS 6 HB3 0.44 -0.05 -0.01 -0.04 1.79 2.13 1ulyA1 LYS 6 HG2 0.18 -0.08 -0.35 -0.04 1.46 1.17 1ulyA1 LYS 6 HG3 0.13 0.03 0.01 -0.04 1.46 1.59 1ulyA1 LYS 6 HD2 0.23 0.13 -0.14 -0.04 1.69 1.87 1ulyA1 LYS 6 HD3 0.46 -0.06 -0.15 -0.04 1.68 1.88 1ulyA1 LYS 6 HE2 0.02 -0.10 -0.10 -0.04 2.99 2.76 1ulyA1 LYS 6 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.97 1ulyA1 VAL 7 H 0.12 0.21 0.11 -0.55 8.24 8.13 1ulyA1 VAL 7 HA 0.21 0.12 0.91 -0.75 4.13 4.62 1ulyA1 VAL 7 HB 0.08 -0.01 0.08 -0.04 2.12 2.22 1ulyA1 VAL 7 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 1ulyA1 VAL 7 HG23 0.08 0.01 -0.19 -0.04 0.95 0.80 1ulyA1 ILE 8 H 0.12 0.93 0.37 -0.55 8.25 9.13 1ulyA1 ILE 8 HA 0.02 0.14 1.05 -0.75 4.18 4.64 1ulyA1 ILE 8 HB -0.01 0.04 0.09 -0.04 1.89 1.97 1ulyA1 ILE 8 HG12 -0.07 0.04 -0.14 -0.04 1.49 1.28 1ulyA1 ILE 8 HG13 0.02 0.00 -0.37 -0.04 1.21 0.82 1ulyA1 ILE 8 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.66 1ulyA1 ILE 8 HD13 -0.46 0.01 -0.14 -0.04 0.88 0.26 1ulyA1 THR 9 H 0.01 0.16 0.17 -0.55 8.28 8.08 1ulyA1 THR 9 HA 0.02 0.20 0.91 -0.75 4.39 4.76 1ulyA1 THR 9 HB 0.01 -0.01 0.13 -0.04 4.32 4.42 1ulyA1 THR 9 HG23 0.04 0.01 -0.19 -0.04 1.22 1.04 1ulyA1 ASP 10 H -0.01 0.08 0.06 -0.55 8.40 7.98 1ulyA1 ASP 10 HA -0.01 0.20 0.66 -0.75 4.63 4.72 1ulyA1 ASP 10 HB2 -0.01 0.09 0.15 -0.04 2.71 2.89 1ulyA1 ASP 10 HB3 -0.03 -0.01 0.23 -0.04 2.70 2.85 1ulyA1 PRO 11 HA -0.04 0.07 0.32 -0.51 4.44 4.28 1ulyA1 PRO 11 HB2 -0.03 0.01 0.06 -0.04 2.28 2.28 1ulyA1 PRO 11 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.98 1ulyA1 PRO 11 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 1ulyA1 PRO 11 HG3 -0.03 0.07 0.14 -0.04 2.03 2.17 1ulyA1 PRO 11 HD2 -0.02 0.04 0.26 -0.04 3.68 3.92 1ulyA1 PRO 11 HD3 -0.02 0.57 0.57 -0.04 3.65 4.73 1ulyA1 GLU 12 H -0.03 0.10 -0.30 -0.55 8.60 7.82 1ulyA1 GLU 12 HA -0.03 0.09 0.46 -0.75 4.29 4.05 1ulyA1 GLU 12 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 1ulyA1 GLU 12 HB3 -0.02 0.07 -0.00 -0.04 1.99 2.00 1ulyA1 GLU 12 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1ulyA1 GLU 12 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 1ulyA1 VAL 13 H -0.04 0.16 -0.09 -0.55 8.24 7.72 1ulyA1 VAL 13 HA -0.05 0.10 0.51 -0.75 4.13 3.93 1ulyA1 VAL 13 HB -0.09 0.20 0.14 -0.04 2.12 2.33 1ulyA1 VAL 13 HG13 -0.05 -0.01 0.10 -0.04 0.97 0.98 1ulyA1 VAL 13 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 1ulyA1 ILE 14 H -0.05 0.42 -0.14 -0.55 8.25 7.92 1ulyA1 ILE 14 HA -0.06 0.05 0.23 -0.75 4.18 3.65 1ulyA1 ILE 14 HB -0.05 0.00 -0.01 -0.04 1.89 1.79 1ulyA1 ILE 14 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.33 1ulyA1 ILE 14 HG13 -0.04 0.03 -0.23 -0.04 1.21 0.94 1ulyA1 ILE 14 HG23 -0.05 -0.00 -0.25 -0.04 0.93 0.59 1ulyA1 ILE 14 HD13 -0.02 0.02 -0.22 -0.04 0.88 0.61 1ulyA1 LYS 15 H -0.04 0.41 -0.30 -0.55 8.42 7.94 1ulyA1 LYS 15 HA -0.04 -0.03 0.33 -0.75 4.32 3.83 1ulyA1 LYS 15 HB2 -0.03 0.12 0.12 -0.04 1.87 2.03 1ulyA1 LYS 15 HB3 -0.03 -0.07 -0.04 -0.04 1.79 1.61 1ulyA1 LYS 15 HG2 -0.03 -0.08 -0.02 -0.04 1.46 1.29 1ulyA1 LYS 15 HG3 -0.04 0.15 0.08 -0.04 1.46 1.61 1ulyA1 LYS 15 HD2 -0.03 0.00 -0.10 -0.04 1.69 1.53 1ulyA1 LYS 15 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1ulyA1 LYS 15 HE2 -0.03 -0.08 -0.09 -0.04 2.99 2.75 1ulyA1 LYS 15 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1ulyA1 VAL 16 H -0.04 0.30 -0.41 -0.55 8.24 7.54 1ulyA1 VAL 16 HA -0.02 -0.05 0.24 -0.75 4.13 3.54 1ulyA1 VAL 16 HB -0.05 0.20 0.17 -0.04 2.12 2.40 1ulyA1 VAL 16 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.85 1ulyA1 VAL 16 HG23 -0.03 0.08 0.05 -0.04 0.95 1.01 1ulyA1 LEU 18 HA -0.01 -0.09 0.23 -0.75 4.35 3.72 1ulyA1 LEU 18 HB2 -0.02 0.17 0.05 -0.04 1.64 1.79 1ulyA1 LEU 18 HB3 -0.02 -0.11 -0.11 -0.04 1.64 1.36 1ulyA1 LEU 18 HG -0.01 -0.06 0.00 -0.04 1.64 1.54 1ulyA1 LEU 18 HD13 -0.01 0.10 0.01 -0.04 0.93 0.98 1ulyA1 LEU 18 HD23 -0.04 -0.04 -0.07 -0.04 0.89 0.71 1ulyA1 GLU 19 H -0.03 0.41 -0.14 -0.55 8.60 8.30 1ulyA1 GLU 19 HA -0.02 -0.04 0.41 -0.75 4.29 3.88 1ulyA1 GLU 19 HB2 -0.01 0.23 0.19 -0.04 2.09 2.46 1ulyA1 GLU 19 HB3 -0.06 -0.14 0.15 -0.04 1.99 1.90 1ulyA1 GLU 19 HG2 0.01 0.02 0.10 -0.04 2.34 2.44 1ulyA1 GLU 19 HG3 0.07 0.04 0.06 -0.04 2.34 2.47 1ulyA1 ASP 20 H -0.03 0.10 0.22 -0.55 8.40 8.14 1ulyA1 ASP 20 HA -0.03 0.18 0.44 -0.75 4.63 4.46 1ulyA1 ASP 20 HB2 -0.02 -0.04 0.22 -0.04 2.71 2.82 1ulyA1 ASP 20 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 1ulyA1 THR 21 H -0.13 0.09 -0.03 -0.55 8.28 7.67 1ulyA1 THR 21 HA -0.11 0.12 0.43 -0.75 4.39 4.08 1ulyA1 THR 21 HB -0.77 -0.01 0.01 -0.04 4.32 3.51 1ulyA1 THR 21 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.02 1ulyA1 ARG 22 H -0.27 0.09 -0.31 -0.55 8.46 7.42 1ulyA1 ARG 22 HA -0.16 -0.02 0.32 -0.75 4.34 3.72 1ulyA1 ARG 22 HB2 -0.11 -0.03 0.09 -0.04 1.90 1.81 1ulyA1 ARG 22 HB3 -0.06 0.14 -0.16 -0.04 1.80 1.67 1ulyA1 ARG 22 HG2 -0.03 0.11 -0.02 -0.04 1.67 1.69 1ulyA1 ARG 22 HG3 -0.06 -0.09 -0.01 -0.04 1.67 1.47 1ulyA1 ARG 22 HD2 0.12 0.00 0.08 -0.04 3.22 3.39 1ulyA1 ARG 22 HD3 -0.14 -0.17 0.02 -0.04 3.22 2.89 1ulyA1 ARG 23 H -0.07 0.51 -0.32 -0.55 8.46 8.02 1ulyA1 ARG 23 HA -0.01 0.03 0.32 -0.75 4.34 3.93 1ulyA1 ARG 23 HB2 -0.03 0.22 0.18 -0.04 1.90 2.23 1ulyA1 ARG 23 HB3 -0.01 -0.07 -0.06 -0.04 1.80 1.62 1ulyA1 ARG 23 HG2 0.00 -0.07 -0.03 -0.04 1.67 1.53 1ulyA1 ARG 23 HG3 -0.02 0.09 -0.12 -0.04 1.67 1.58 1ulyA1 ARG 23 HD2 -0.02 0.26 -0.15 -0.04 3.22 3.28 1ulyA1 ARG 23 HD3 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1ulyA1 LYS 24 H -0.05 0.44 -0.09 -0.55 8.42 8.17 1ulyA1 LYS 24 HA -0.01 0.00 0.38 -0.75 4.32 3.93 1ulyA1 LYS 24 HB2 -0.04 0.08 0.14 -0.04 1.87 2.01 1ulyA1 LYS 24 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1ulyA1 LYS 24 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1ulyA1 LYS 24 HG3 -0.03 0.25 0.12 -0.04 1.46 1.76 1ulyA1 LYS 24 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.53 1ulyA1 LYS 24 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1ulyA1 LYS 24 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.81 1ulyA1 LYS 24 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ulyA1 ILE 25 H -0.05 0.55 -0.26 -0.55 8.25 7.94 1ulyA1 ILE 25 HA -0.01 -0.01 0.39 -0.75 4.18 3.79 1ulyA1 ILE 25 HB -0.04 0.18 0.13 -0.04 1.89 2.11 1ulyA1 ILE 25 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.34 1ulyA1 ILE 25 HG13 -0.07 0.26 0.01 -0.04 1.21 1.36 1ulyA1 ILE 25 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1ulyA1 ILE 25 HD13 -0.04 -0.05 -0.12 -0.04 0.88 0.63 1ulyA1 LEU 26 H 0.00 0.63 -0.08 -0.55 8.37 8.37 1ulyA1 LEU 26 HA 0.05 -0.03 0.32 -0.75 4.35 3.94 1ulyA1 LEU 26 HB2 0.05 0.14 0.14 -0.04 1.64 1.93 1ulyA1 LEU 26 HB3 0.12 -0.02 -0.03 -0.04 1.64 1.66 1ulyA1 LEU 26 HG 0.04 0.14 -0.01 -0.04 1.64 1.77 1ulyA1 LEU 26 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 1ulyA1 LEU 26 HD23 0.18 -0.03 -0.10 -0.04 0.89 0.90 1ulyA1 LYS 27 H 0.00 0.62 -0.13 -0.55 8.42 8.35 1ulyA1 LYS 27 HA -0.01 0.01 0.40 -0.75 4.32 3.96 1ulyA1 LYS 27 HB2 -0.00 0.05 0.08 -0.04 1.87 1.96 1ulyA1 LYS 27 HB3 -0.00 0.08 0.11 -0.04 1.79 1.94 1ulyA1 LYS 27 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1ulyA1 LYS 27 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 1ulyA1 LYS 27 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 1ulyA1 LYS 27 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1ulyA1 LYS 27 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1ulyA1 LYS 27 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1ulyA1 LEU 28 H 0.00 0.60 -0.16 -0.55 8.37 8.27 1ulyA1 LEU 28 HA 0.01 -0.03 0.45 -0.75 4.35 4.02 1ulyA1 LEU 28 HB2 0.01 0.18 0.27 -0.04 1.64 2.05 1ulyA1 LEU 28 HB3 0.02 -0.06 -0.03 -0.04 1.64 1.53 1ulyA1 LEU 28 HG 0.00 0.04 0.03 -0.04 1.64 1.68 1ulyA1 LEU 28 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1ulyA1 LEU 28 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 1ulyA1 LEU 29 H 0.02 0.62 -0.04 -0.55 8.37 8.42 1ulyA1 LEU 29 HA 0.04 0.18 0.49 -0.75 4.35 4.30 1ulyA1 LEU 29 HB2 0.04 0.11 0.10 -0.04 1.64 1.84 1ulyA1 LEU 29 HB3 0.04 -0.14 0.02 -0.04 1.64 1.52 1ulyA1 LEU 29 HG 0.09 -0.01 -0.06 -0.04 1.64 1.62 1ulyA1 LEU 29 HD13 0.06 0.04 0.07 -0.04 0.93 1.06 1ulyA1 LEU 29 HD23 0.06 -0.02 -0.21 -0.04 0.89 0.68 1ulyA1 ARG 30 H -0.00 0.37 -0.64 -0.55 8.46 7.63 1ulyA1 ARG 30 HA -0.03 0.03 0.50 -0.75 4.34 4.09 1ulyA1 ARG 30 HB2 -0.01 0.08 0.14 -0.04 1.90 2.06 1ulyA1 ARG 30 HB3 -0.03 -0.12 0.11 -0.04 1.80 1.72 1ulyA1 ARG 30 HG2 -0.08 0.05 0.10 -0.04 1.67 1.70 1ulyA1 ARG 30 HG3 -0.03 0.29 0.17 -0.04 1.67 2.06 1ulyA1 ARG 30 HD2 -0.05 -0.08 0.04 -0.04 3.22 3.09 1ulyA1 ARG 30 HD3 -0.03 0.00 0.13 -0.04 3.22 3.29 1ulyA1 ASN 31 H 0.01 0.45 -0.06 -0.55 8.53 8.38 1ulyA1 ASN 31 HA 0.01 -0.03 0.47 -0.75 4.76 4.44 1ulyA1 ASN 31 HB2 0.02 0.20 0.18 -0.04 2.88 3.24 1ulyA1 ASN 31 HB3 0.02 -0.09 0.03 -0.04 2.79 2.70 1ulyA1 ASN 31 HD21 0.01 -0.09 0.06 -0.04 7.03 6.97 1ulyA1 ASN 31 HD22 0.01 0.22 0.21 -0.04 7.74 8.14 1ulyA1 LYS 32 H 0.03 0.35 -0.16 -0.55 8.42 8.08 1ulyA1 LYS 32 HA 0.02 0.03 0.28 -0.75 4.32 3.89 1ulyA1 LYS 32 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 1ulyA1 LYS 32 HB3 0.02 0.17 0.26 -0.04 1.79 2.20 1ulyA1 LYS 32 HG2 0.03 -0.03 -0.49 -0.04 1.46 0.92 1ulyA1 LYS 32 HG3 0.05 0.00 -0.24 -0.04 1.46 1.23 1ulyA1 LYS 32 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.59 1ulyA1 LYS 32 HD3 0.04 -0.07 -0.10 -0.04 1.68 1.51 1ulyA1 LYS 32 HE2 0.10 0.03 -0.18 -0.04 2.99 2.90 1ulyA1 LYS 32 HE3 0.09 0.05 -0.07 -0.04 2.99 3.02 1ulyA1 GLU 33 H 0.06 0.07 0.05 -0.55 8.60 8.23 1ulyA1 GLU 33 HA 0.11 0.38 0.56 -0.75 4.29 4.59 1ulyA1 GLU 33 HB2 0.15 -0.04 -0.35 -0.04 2.09 1.81 1ulyA1 GLU 33 HB3 0.07 -0.01 -0.07 -0.04 1.99 1.94 1ulyA1 GLU 33 HG2 0.08 -0.03 0.04 -0.04 2.34 2.39 1ulyA1 GLU 33 HG3 0.15 -0.05 -0.09 -0.04 2.34 2.31 1ulyA1 THR 35 HA -0.06 0.25 0.41 -0.75 4.39 4.24 1ulyA1 THR 35 HB -0.16 -0.09 0.15 -0.04 4.32 4.18 1ulyA1 THR 35 HG23 -0.85 0.06 -0.09 -0.04 1.22 0.30 1ulyA1 ILE 36 H 0.04 0.18 0.17 -0.55 8.25 8.10 1ulyA1 ILE 36 HA 0.00 0.10 0.40 -0.75 4.18 3.92 1ulyA1 ILE 36 HB 0.05 -0.02 0.14 -0.04 1.89 2.02 1ulyA1 ILE 36 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.37 1ulyA1 ILE 36 HG13 0.07 0.02 0.06 -0.04 1.21 1.31 1ulyA1 ILE 36 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1ulyA1 ILE 36 HD13 0.17 0.01 0.04 -0.04 0.88 1.06 1ulyA1 SER 37 H -0.02 0.08 -0.18 -0.55 8.46 7.79 1ulyA1 SER 37 HA -0.00 0.06 0.45 -0.75 4.49 4.25 1ulyA1 SER 37 HB2 -0.03 0.01 0.07 -0.04 3.95 3.95 1ulyA1 SER 37 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 1ulyA1 GLN 38 H -0.03 0.13 -0.15 -0.55 8.47 7.88 1ulyA1 GLN 38 HA 0.00 0.01 0.36 -0.75 4.36 3.98 1ulyA1 GLN 38 HB2 -0.01 0.23 0.06 -0.04 2.15 2.39 1ulyA1 GLN 38 HB3 0.02 0.02 -0.05 -0.04 2.02 1.97 1ulyA1 GLN 38 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 1ulyA1 GLN 38 HG3 -0.03 -0.16 0.06 -0.04 2.39 2.21 1ulyA1 GLN 38 HE21 0.17 0.04 0.02 -0.04 6.97 7.16 1ulyA1 GLN 38 HE22 0.06 -0.06 -0.00 -0.04 7.69 7.64 1ulyA1 LEU 39 H 0.00 0.55 -0.17 -0.55 8.37 8.21 1ulyA1 LEU 39 HA 0.01 0.05 0.33 -0.75 4.35 3.99 1ulyA1 LEU 39 HB2 0.00 0.04 0.10 -0.04 1.64 1.75 1ulyA1 LEU 39 HB3 0.01 -0.06 -0.08 -0.04 1.64 1.47 1ulyA1 LEU 39 HG -0.01 -0.07 -0.03 -0.04 1.64 1.50 1ulyA1 LEU 39 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1ulyA1 LEU 39 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1ulyA1 SER 40 H 0.01 0.41 -0.31 -0.55 8.46 8.02 1ulyA1 SER 40 HA 0.02 -0.06 0.32 -0.75 4.49 4.01 1ulyA1 SER 40 HB2 0.02 -0.07 0.07 -0.04 3.95 3.93 1ulyA1 SER 40 HB3 0.01 0.20 0.26 -0.04 3.93 4.35 1ulyA1 GLU 41 H 0.01 0.52 -0.07 -0.55 8.60 8.52 1ulyA1 GLU 41 HA 0.01 -0.02 0.39 -0.75 4.29 3.92 1ulyA1 GLU 41 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1ulyA1 GLU 41 HB3 0.01 0.08 0.08 -0.04 1.99 2.12 1ulyA1 GLU 41 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1ulyA1 GLU 41 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 1ulyA1 ILE 42 H 0.01 0.47 -0.18 -0.55 8.25 8.01 1ulyA1 ILE 42 HA 0.01 0.04 0.53 -0.75 4.18 4.01 1ulyA1 ILE 42 HB 0.01 0.08 0.14 -0.04 1.89 2.08 1ulyA1 ILE 42 HG12 0.01 -0.05 0.00 -0.04 1.49 1.42 1ulyA1 ILE 42 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1ulyA1 ILE 42 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1ulyA1 ILE 42 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 1ulyA1 LEU 43 H 0.01 0.71 0.04 -0.55 8.37 8.59 1ulyA1 LEU 43 HA 0.01 0.11 0.56 -0.75 4.35 4.28 1ulyA1 LEU 43 HB2 0.01 0.19 0.05 -0.04 1.64 1.86 1ulyA1 LEU 43 HB3 0.01 -0.12 0.02 -0.04 1.64 1.51 1ulyA1 LEU 43 HG -0.01 -0.06 0.00 -0.04 1.64 1.53 1ulyA1 LEU 43 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 1ulyA1 LEU 43 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.72 1ulyA1 GLY 44 H 0.01 0.34 -0.46 -0.55 8.43 7.77 1ulyA1 GLY 44 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1ulyA1 GLY 44 HA3 0.01 0.00 0.35 -0.51 4.01 3.87 1ulyA1 LYS 45 H 0.02 0.21 -0.34 -0.55 8.42 7.76 1ulyA1 LYS 45 HA 0.03 0.14 0.89 -0.75 4.32 4.62 1ulyA1 LYS 45 HB2 0.04 0.03 -0.08 -0.04 1.87 1.82 1ulyA1 LYS 45 HB3 0.07 -0.05 -0.10 -0.04 1.79 1.66 1ulyA1 LYS 45 HG2 0.08 -0.07 -0.05 -0.04 1.46 1.38 1ulyA1 LYS 45 HG3 0.06 -0.09 0.04 -0.04 1.46 1.44 1ulyA1 LYS 45 HD2 0.03 0.15 -0.52 -0.04 1.69 1.30 1ulyA1 LYS 45 HD3 0.02 0.08 -0.09 -0.04 1.68 1.66 1ulyA1 LYS 45 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 1ulyA1 LYS 45 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 1ulyA1 THR 46 H 0.03 0.10 0.12 -0.55 8.28 7.98 1ulyA1 THR 46 HA 0.02 0.20 0.42 -0.75 4.39 4.28 1ulyA1 THR 46 HB 0.03 -0.03 0.16 -0.04 4.32 4.43 1ulyA1 THR 46 HG23 0.02 -0.07 -0.04 -0.04 1.22 1.09 1ulyA1 PRO 47 HA 0.02 0.16 0.47 -0.51 4.44 4.58 1ulyA1 PRO 47 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 1ulyA1 PRO 47 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1ulyA1 PRO 47 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 1ulyA1 PRO 47 HG3 0.00 0.12 0.07 -0.04 2.03 2.19 1ulyA1 PRO 47 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1ulyA1 PRO 47 HD3 0.01 0.24 0.19 -0.04 3.65 4.06 1ulyA1 GLN 48 H 0.00 0.16 -0.10 -0.55 8.47 7.98 1ulyA1 GLN 48 HA -0.05 0.11 0.41 -0.75 4.36 4.07 1ulyA1 GLN 48 HB2 0.07 0.05 -0.08 -0.04 2.15 2.15 1ulyA1 GLN 48 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 1ulyA1 GLN 48 HG2 -0.01 0.06 0.05 -0.04 2.40 2.46 1ulyA1 GLN 48 HG3 0.02 -0.16 0.06 -0.04 2.39 2.26 1ulyA1 GLN 48 HE21 0.03 0.03 -0.01 -0.04 6.97 6.97 1ulyA1 GLN 48 HE22 0.02 0.01 -0.01 -0.04 7.69 7.68 1ulyA1 THR 49 H 0.05 0.08 -0.31 -0.55 8.28 7.55 1ulyA1 THR 49 HA 0.11 0.08 0.42 -0.75 4.39 4.25 1ulyA1 THR 49 HB 0.02 0.02 0.07 -0.04 4.32 4.39 1ulyA1 THR 49 HG23 0.05 0.12 0.08 -0.04 1.22 1.43 1ulyA1 ILE 50 H 0.06 0.54 -0.16 -0.55 8.25 8.14 1ulyA1 ILE 50 HA 0.17 0.02 0.36 -0.75 4.18 3.98 1ulyA1 ILE 50 HB 0.04 0.10 0.11 -0.04 1.89 2.10 1ulyA1 ILE 50 HG12 0.06 0.16 -0.12 -0.04 1.49 1.55 1ulyA1 ILE 50 HG13 0.04 0.04 -0.13 -0.04 1.21 1.11 1ulyA1 ILE 50 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1ulyA1 ILE 50 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.81 1ulyA1 TYR 51 H 0.09 0.51 -0.27 -0.55 8.29 8.07 1ulyA1 TYR 51 HA -0.12 -0.02 0.37 -0.75 4.56 4.04 1ulyA1 TYR 51 HB2 -0.12 -0.00 0.11 -0.04 3.06 3.01 1ulyA1 TYR 51 HB3 -0.24 0.24 0.21 -0.04 2.98 3.15 1ulyA1 TYR 51 HD2 -0.49 0.02 -0.04 -0.04 7.15 6.59 1ulyA1 TYR 51 HE2 -0.13 0.00 -0.04 -0.04 6.85 6.65 1ulyA1 HIS 52 H -0.03 0.41 -0.25 -0.55 8.41 8.00 1ulyA1 HIS 52 HA -0.26 0.03 0.48 -0.75 4.63 4.13 1ulyA1 HIS 52 HB2 -0.20 0.13 0.16 -0.04 3.26 3.32 1ulyA1 HIS 52 HB3 -0.15 -0.03 0.01 -0.04 3.20 2.99 1ulyA1 HIS 52 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 1ulyA1 HIS 52 HE1 0.04 -0.06 -0.05 -0.04 7.75 7.64 1ulyA1 HIS 53 H -0.09 0.45 -0.12 -0.55 8.41 8.10 1ulyA1 HIS 53 HA -0.03 0.03 0.45 -0.75 4.63 4.33 1ulyA1 HIS 53 HB2 -0.04 0.11 0.18 -0.04 3.26 3.47 1ulyA1 HIS 53 HB3 -0.04 -0.02 -0.06 -0.04 3.20 3.04 1ulyA1 HIS 53 HD2 0.01 -0.02 -0.20 -0.04 6.97 6.71 1ulyA1 HIS 53 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 1ulyA1 ILE 54 H -0.08 0.81 -0.02 -0.55 8.25 8.41 1ulyA1 ILE 54 HA -0.18 0.02 0.33 -0.75 4.18 3.59 1ulyA1 ILE 54 HB -0.33 0.10 0.10 -0.04 1.89 1.72 1ulyA1 ILE 54 HG12 -0.14 0.04 -0.00 -0.04 1.49 1.34 1ulyA1 ILE 54 HG13 -0.30 -0.06 -0.08 -0.04 1.21 0.74 1ulyA1 ILE 54 HG23 -1.02 -0.01 -0.24 -0.04 0.93 -0.38 1ulyA1 ILE 54 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.45 1ulyA1 GLU 55 H -0.31 0.52 -0.29 -0.55 8.60 7.97 1ulyA1 GLU 55 HA -0.18 -0.01 0.39 -0.75 4.29 3.73 1ulyA1 GLU 55 HB2 -0.27 0.13 0.23 -0.04 2.09 2.14 1ulyA1 GLU 55 HB3 -0.16 -0.05 -0.00 -0.04 1.99 1.73 1ulyA1 GLU 55 HG2 -0.95 0.16 0.09 -0.04 2.34 1.60 1ulyA1 GLU 55 HG3 -0.84 -0.07 -0.01 -0.04 2.34 1.38 1ulyA1 LYS 56 H -0.07 0.55 -0.18 -0.55 8.42 8.17 1ulyA1 LYS 56 HA -0.03 -0.01 0.43 -0.75 4.32 3.95 1ulyA1 LYS 56 HB2 0.02 0.15 0.28 -0.04 1.87 2.27 1ulyA1 LYS 56 HB3 0.00 0.00 -0.01 -0.04 1.79 1.75 1ulyA1 LYS 56 HG2 0.01 -0.03 0.03 -0.04 1.46 1.44 1ulyA1 LYS 56 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1ulyA1 LYS 56 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 1ulyA1 LYS 56 HD3 -0.01 0.16 0.02 -0.04 1.68 1.81 1ulyA1 LYS 56 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ulyA1 LYS 56 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ulyA1 LEU 57 H -0.04 0.65 -0.04 -0.55 8.37 8.39 1ulyA1 LEU 57 HA -0.03 0.04 0.40 -0.75 4.35 4.00 1ulyA1 LEU 57 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 1ulyA1 LEU 57 HB3 -0.01 -0.07 -0.11 -0.04 1.64 1.41 1ulyA1 LEU 57 HG -0.02 0.10 0.01 -0.04 1.64 1.69 1ulyA1 LEU 57 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 1ulyA1 LEU 57 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 1ulyA1 LYS 58 H -0.06 0.67 -0.25 -0.55 8.42 8.23 1ulyA1 LYS 58 HA 0.05 0.20 0.46 -0.75 4.32 4.28 1ulyA1 LYS 58 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 1ulyA1 LYS 58 HB3 -0.01 0.12 0.18 -0.04 1.79 2.04 1ulyA1 LYS 58 HG2 0.06 -0.00 -0.13 -0.04 1.46 1.35 1ulyA1 LYS 58 HG3 0.15 0.01 -0.01 -0.04 1.46 1.56 1ulyA1 LYS 58 HD2 0.28 -0.04 -0.09 -0.04 1.69 1.80 1ulyA1 LYS 58 HD3 0.07 0.01 -0.03 -0.04 1.68 1.68 1ulyA1 LYS 58 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1ulyA1 LYS 58 HE3 0.11 -0.07 -0.02 -0.04 2.99 2.97 1ulyA1 GLU 59 H -0.02 0.65 -0.03 -0.55 8.60 8.66 1ulyA1 GLU 59 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1ulyA1 GLU 59 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.16 1ulyA1 GLU 59 HB3 -0.02 0.12 0.16 -0.04 1.99 2.21 1ulyA1 GLU 59 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 1ulyA1 GLU 59 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.33 1ulyA1 ALA 60 H -0.02 0.28 -0.55 -0.55 8.40 7.56 1ulyA1 ALA 60 HA -0.03 0.06 0.66 -0.75 4.34 4.27 1ulyA1 ALA 60 HB3 -0.05 -0.02 0.13 -0.04 1.41 1.42 1ulyA1 GLY 61 H -0.00 0.50 -0.39 -0.55 8.43 7.99 1ulyA1 GLY 61 HA2 0.02 0.08 0.33 -0.51 4.01 3.93 1ulyA1 GLY 61 HA3 -0.01 -0.00 0.43 -0.51 4.01 3.92 1ulyA1 LEU 62 H -0.03 0.39 -0.23 -0.55 8.37 7.96 1ulyA1 LEU 62 HA -0.07 0.10 0.59 -0.75 4.35 4.22 1ulyA1 LEU 62 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 1ulyA1 LEU 62 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1ulyA1 LEU 62 HG -0.16 0.07 -0.14 -0.04 1.64 1.37 1ulyA1 LEU 62 HD13 -0.16 -0.00 -0.09 -0.04 0.93 0.64 1ulyA1 LEU 62 HD23 -0.73 -0.00 -0.14 -0.04 0.89 -0.03 1ulyA1 VAL 63 H 0.06 0.31 -0.13 -0.55 8.24 7.93 1ulyA1 VAL 63 HA 0.15 0.26 0.75 -0.75 4.13 4.53 1ulyA1 VAL 63 HB 0.20 -0.03 -0.09 -0.04 2.12 2.17 1ulyA1 VAL 63 HG13 0.08 -0.01 -0.35 -0.04 0.97 0.64 1ulyA1 VAL 63 HG23 0.02 -0.06 -0.39 -0.04 0.95 0.48 1ulyA1 GLU 64 H 0.18 0.49 0.22 -0.55 8.60 8.95 1ulyA1 GLU 64 HA 0.13 0.08 0.62 -0.75 4.29 4.37 1ulyA1 GLU 64 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 1ulyA1 GLU 64 HB3 0.07 0.10 -0.23 -0.04 1.99 1.89 1ulyA1 GLU 64 HG2 0.08 0.12 -0.23 -0.04 2.34 2.27 1ulyA1 GLU 64 HG3 0.04 -0.06 -0.38 -0.04 2.34 1.90 1ulyA1 VAL 65 H -0.04 0.15 0.10 -0.55 8.24 7.90 1ulyA1 VAL 65 HA -0.47 0.13 0.61 -0.75 4.13 3.65 1ulyA1 VAL 65 HB -0.11 0.02 0.12 -0.04 2.12 2.11 1ulyA1 VAL 65 HG13 -0.18 -0.02 -0.16 -0.04 0.97 0.57 1ulyA1 VAL 65 HG23 -0.38 -0.01 -0.05 -0.04 0.95 0.47 1ulyA1 LYS 66 H -0.08 0.85 0.47 -0.55 8.42 9.11 1ulyA1 LYS 66 HA -0.02 0.12 0.64 -0.75 4.32 4.31 1ulyA1 LYS 66 HB2 0.03 0.03 0.03 -0.04 1.87 1.91 1ulyA1 LYS 66 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1ulyA1 LYS 66 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 1ulyA1 LYS 66 HG3 0.03 -0.03 -0.09 -0.04 1.46 1.33 1ulyA1 LYS 66 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1ulyA1 LYS 66 HD3 0.00 0.01 -0.09 -0.04 1.68 1.57 1ulyA1 LYS 66 HE2 0.02 0.00 -0.12 -0.04 2.99 2.86 1ulyA1 LYS 66 HE3 0.04 0.00 -0.20 -0.04 2.99 2.79 1ulyA1 ARG 67 H -0.01 0.22 0.18 -0.55 8.46 8.29 1ulyA1 ARG 67 HA -0.02 0.06 0.34 -0.75 4.34 3.97 1ulyA1 ARG 67 HB2 -0.04 0.00 0.16 -0.04 1.90 1.98 1ulyA1 ARG 67 HB3 -0.05 0.29 0.01 -0.04 1.80 2.01 1ulyA1 ARG 67 HG2 -0.15 -0.06 -0.21 -0.04 1.67 1.21 1ulyA1 ARG 67 HG3 -0.07 -0.03 -0.39 -0.04 1.67 1.14 1ulyA1 ARG 67 HD2 -0.15 0.04 -0.07 -0.04 3.22 2.99 1ulyA1 ARG 67 HD3 -0.18 0.02 -0.08 -0.04 3.22 2.94 1ulyA1 THR 68 H 0.02 0.21 0.20 -0.55 8.28 8.16 1ulyA1 THR 68 HA 0.11 0.27 1.17 -0.75 4.39 5.18 1ulyA1 THR 68 HB 0.03 0.05 0.01 -0.04 4.32 4.37 1ulyA1 THR 68 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.99 1ulyA1 GLU 69 H 0.10 0.68 0.29 -0.55 8.60 9.12 1ulyA1 GLU 69 HA 0.06 0.17 0.59 -0.75 4.29 4.35 1ulyA1 GLU 69 HB2 0.14 0.07 -0.20 -0.04 2.09 2.05 1ulyA1 GLU 69 HB3 0.32 -0.01 -0.06 -0.04 1.99 2.19 1ulyA1 GLU 69 HG2 0.09 0.10 0.03 -0.04 2.34 2.51 1ulyA1 GLU 69 HG3 0.06 -0.00 0.10 -0.04 2.34 2.45 1ulyA1 LYS 71 HA 0.03 -0.10 0.27 -0.75 4.32 3.76 1ulyA1 LYS 71 HB2 0.01 0.10 0.24 -0.04 1.87 2.18 1ulyA1 LYS 71 HB3 0.02 -0.07 0.09 -0.04 1.79 1.79 1ulyA1 LYS 71 HG2 0.07 -0.03 -0.11 -0.04 1.46 1.36 1ulyA1 LYS 71 HG3 0.06 0.03 -0.33 -0.04 1.46 1.18 1ulyA1 LYS 71 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 1ulyA1 LYS 71 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 1ulyA1 LYS 71 HE2 0.18 0.01 -0.05 -0.04 2.99 3.08 1ulyA1 LYS 71 HE3 0.09 0.00 -0.08 -0.04 2.99 2.96 1ulyA1 GLY 72 H 0.02 0.13 0.13 -0.55 8.43 8.16 1ulyA1 GLY 72 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1ulyA1 GLY 72 HA3 0.01 0.04 0.64 -0.51 4.01 4.18 1ulyA1 ASN 73 H 0.00 0.19 0.23 -0.55 8.53 8.40 1ulyA1 ASN 73 HA 0.00 0.17 0.71 -0.75 4.76 4.89 1ulyA1 ASN 73 HB2 -0.00 -0.00 0.15 -0.04 2.88 2.99 1ulyA1 ASN 73 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 1ulyA1 ASN 73 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1ulyA1 ASN 73 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1ulyA1 LEU 74 H 0.00 0.37 -0.41 -0.55 8.37 7.79 1ulyA1 LEU 74 HA -0.00 0.12 0.87 -0.75 4.35 4.58 1ulyA1 LEU 74 HB2 -0.01 -0.04 -0.14 -0.04 1.64 1.42 1ulyA1 LEU 74 HB3 -0.00 0.07 0.08 -0.04 1.64 1.75 1ulyA1 LEU 74 HG -0.01 0.07 -0.45 -0.04 1.64 1.21 1ulyA1 LEU 74 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 1ulyA1 LEU 74 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.75 1ulyA1 VAL 75 H 0.00 0.12 0.03 -0.55 8.24 7.84 1ulyA1 VAL 75 HA 0.02 0.32 0.45 -0.75 4.13 4.16 1ulyA1 VAL 75 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1ulyA1 VAL 75 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1ulyA1 VAL 75 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.80 1ulyA1 GLU 76 H 0.02 0.76 0.43 -0.55 8.60 9.27 1ulyA1 GLU 76 HA 0.00 0.15 1.05 -0.75 4.29 4.74 1ulyA1 GLU 76 HB2 -0.07 0.11 0.09 -0.04 2.09 2.18 1ulyA1 GLU 76 HB3 -0.12 -0.03 0.05 -0.04 1.99 1.85 1ulyA1 GLU 76 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1ulyA1 GLU 76 HG3 -0.02 0.13 -0.23 -0.04 2.34 2.18 1ulyA1 LYS 77 H 0.01 0.10 0.22 -0.55 8.42 8.19 1ulyA1 LYS 77 HA -0.01 0.23 0.98 -0.75 4.32 4.76 1ulyA1 LYS 77 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.78 1ulyA1 LYS 77 HB3 -0.36 0.04 -0.02 -0.04 1.79 1.41 1ulyA1 LYS 77 HG2 -0.04 0.04 -0.10 -0.04 1.46 1.31 1ulyA1 LYS 77 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.28 1ulyA1 LYS 77 HD2 0.15 -0.03 -0.02 -0.04 1.69 1.75 1ulyA1 LYS 77 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.56 1ulyA1 LYS 77 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1ulyA1 LYS 77 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 1ulyA1 TYR 78 H 0.10 0.82 0.38 -0.55 8.29 9.04 1ulyA1 TYR 78 HA 0.04 0.18 0.79 -0.75 4.56 4.81 1ulyA1 TYR 78 HB2 -0.04 -0.01 0.15 -0.04 3.06 3.12 1ulyA1 TYR 78 HB3 -0.01 0.02 -0.09 -0.04 2.98 2.86 1ulyA1 TYR 78 HD2 0.00 0.12 -0.27 -0.04 7.15 6.96 1ulyA1 TYR 78 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 1ulyA1 TYR 79 H 0.25 0.22 0.18 -0.55 8.29 8.39 1ulyA1 TYR 79 HA 0.06 0.31 1.07 -0.75 4.56 5.25 1ulyA1 TYR 79 HB2 0.02 -0.01 0.05 -0.04 3.06 3.08 1ulyA1 TYR 79 HB3 0.03 0.05 -0.08 -0.04 2.98 2.95 1ulyA1 TYR 79 HD2 0.01 0.04 -0.23 -0.04 7.15 6.92 1ulyA1 TYR 79 HE2 -0.00 -0.02 -0.14 -0.04 6.85 6.65 1ulyA1 GLY 80 H 0.14 0.54 0.35 -0.55 8.43 8.91 1ulyA1 GLY 80 HA2 0.09 0.19 0.82 -0.51 4.01 4.60 1ulyA1 GLY 80 HA3 0.07 0.04 0.26 -0.51 4.01 3.87 1ulyA1 ARG 81 H 0.05 0.20 0.06 -0.55 8.46 8.22 1ulyA1 ARG 81 HA 0.14 0.13 0.50 -0.75 4.34 4.36 1ulyA1 ARG 81 HB2 -0.06 0.01 -0.08 -0.04 1.90 1.72 1ulyA1 ARG 81 HB3 -0.10 0.05 0.10 -0.04 1.80 1.82 1ulyA1 ARG 81 HG2 0.05 -0.05 0.01 -0.04 1.67 1.64 1ulyA1 ARG 81 HG3 0.02 -0.08 -0.05 -0.04 1.67 1.53 1ulyA1 ARG 81 HD2 -0.05 0.11 -0.10 -0.04 3.22 3.14 1ulyA1 ARG 81 HD3 -0.08 -0.02 -0.12 -0.04 3.22 2.96 1ulyA1 THR 82 H 0.29 0.49 0.19 -0.55 8.28 8.70 1ulyA1 THR 82 HA 0.10 0.03 0.42 -0.75 4.39 4.18 1ulyA1 THR 82 HB 0.31 0.03 0.08 -0.04 4.32 4.71 1ulyA1 THR 82 HG23 0.14 -0.01 -0.07 -0.04 1.22 1.23 1ulyA1 ALA 83 H -0.07 0.14 -0.22 -0.55 8.40 7.69 1ulyA1 ALA 83 HA -0.05 0.25 0.50 -0.75 4.34 4.29 1ulyA1 ALA 83 HB3 -0.06 0.00 -0.33 -0.04 1.41 0.98 1ulyA1 ASP 84 H -0.10 0.66 0.20 -0.55 8.40 8.61 1ulyA1 ASP 84 HA -0.15 0.02 0.43 -0.75 4.63 4.19 1ulyA1 ASP 84 HB2 -0.06 0.30 0.36 -0.04 2.71 3.26 1ulyA1 ASP 84 HB3 -0.06 -0.13 0.12 -0.04 2.70 2.59 1ulyA1 VAL 85 H -0.20 0.33 -0.07 -0.55 8.24 7.76 1ulyA1 VAL 85 HA -0.29 0.16 0.82 -0.75 4.13 4.07 1ulyA1 VAL 85 HB -0.04 -0.03 0.06 -0.04 2.12 2.06 1ulyA1 VAL 85 HG13 -0.36 -0.01 -0.12 -0.04 0.97 0.44 1ulyA1 VAL 85 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.65 1ulyA1 PHE 86 H -0.18 0.19 0.12 -0.55 8.34 7.91 1ulyA1 PHE 86 HA -0.01 0.34 1.01 -0.75 4.62 5.21 1ulyA1 PHE 86 HB2 -0.07 -0.03 0.02 -0.04 3.15 3.02 1ulyA1 PHE 86 HB3 -0.02 -0.01 -0.09 -0.04 3.06 2.90 1ulyA1 PHE 86 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 1ulyA1 PHE 86 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 1ulyA1 PHE 86 HZ 0.01 -0.01 0.12 -0.04 7.32 7.41 1ulyA1 TYR 87 H 0.28 0.57 0.36 -0.55 8.29 8.95 1ulyA1 TYR 87 HA 0.10 0.15 0.91 -0.75 4.56 4.97 1ulyA1 TYR 87 HB2 0.08 -0.02 0.04 -0.04 3.06 3.12 1ulyA1 TYR 87 HB3 0.07 0.01 -0.06 -0.04 2.98 2.96 1ulyA1 TYR 87 HD2 0.03 -0.00 -0.14 -0.04 7.15 6.99 1ulyA1 TYR 87 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.68 1ulyA1 ILE 88 H 0.25 0.21 0.16 -0.55 8.25 8.32 1ulyA1 ILE 88 HA 0.13 0.38 1.09 -0.75 4.18 5.02 1ulyA1 ILE 88 HB 0.05 -0.02 -0.00 -0.04 1.89 1.87 1ulyA1 ILE 88 HG12 0.25 0.00 -0.02 -0.04 1.49 1.69 1ulyA1 ILE 88 HG13 0.24 -0.10 -0.48 -0.04 1.21 0.83 1ulyA1 ILE 88 HG23 0.05 0.03 -0.25 -0.04 0.93 0.72 1ulyA1 ILE 88 HD13 0.07 0.02 -0.11 -0.04 0.88 0.82 1ulyA1 ASN 89 H 0.06 0.34 0.09 -0.55 8.53 8.48 1ulyA1 ASN 89 HA 0.20 0.15 0.85 -0.75 4.76 5.21 1ulyA1 ASN 89 HB2 0.13 0.08 -0.16 -0.04 2.88 2.90 1ulyA1 ASN 89 HB3 0.06 0.02 0.09 -0.04 2.79 2.91 1ulyA1 ASN 89 HD21 0.08 0.12 -0.11 -0.04 7.03 7.09 1ulyA1 ASN 89 HD22 0.06 0.01 -0.11 -0.04 7.74 7.65 1ulyA1 LEU 90 H -0.70 0.26 0.04 -0.55 8.37 7.42 1ulyA1 LEU 90 HA -0.26 0.10 0.49 -0.75 4.35 3.94 1ulyA1 LEU 90 HB2 -0.73 0.04 0.02 -0.04 1.64 0.92 1ulyA1 LEU 90 HB3 -0.51 0.04 0.07 -0.04 1.64 1.20 1ulyA1 LEU 90 HG -0.49 -0.01 -0.06 -0.04 1.64 1.04 1ulyA1 LEU 90 HD13 -0.18 0.02 -0.02 -0.04 0.93 0.71 1ulyA1 LEU 90 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.65 1ulyA1 TYR 91 H 0.04 0.06 -0.51 -0.55 8.29 7.33 1ulyA1 TYR 91 HA -0.11 0.17 0.89 -0.75 4.56 4.75 1ulyA1 TYR 91 HB2 -0.05 0.03 0.15 -0.04 3.06 3.15 1ulyA1 TYR 91 HB3 -0.05 0.02 0.15 -0.04 2.98 3.06 1ulyA1 TYR 91 HD2 -0.25 -0.09 -0.04 -0.04 7.15 6.72 1ulyA1 TYR 91 HE2 -0.20 0.04 -0.09 -0.04 6.85 6.56 1ulyA1 LEU 92 H -0.08 0.22 -0.30 -0.55 8.37 7.66 1ulyA1 LEU 92 HA 0.01 0.23 0.74 -0.75 4.35 4.57 1ulyA1 LEU 92 HB2 -0.04 -0.09 0.10 -0.04 1.64 1.57 1ulyA1 LEU 92 HB3 -0.01 0.05 0.22 -0.04 1.64 1.87 1ulyA1 LEU 92 HG -0.02 0.07 -0.12 -0.04 1.64 1.53 1ulyA1 LEU 92 HD13 -0.02 0.07 0.09 -0.04 0.93 1.03 1ulyA1 LEU 92 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1ulyA1 GLY 93 H -0.03 0.13 -0.36 -0.55 8.43 7.62 1ulyA1 GLY 93 HA2 -0.03 0.04 0.24 -0.51 4.01 3.75 1ulyA1 GLY 93 HA3 -0.02 0.16 0.43 -0.51 4.01 4.07 1ulyA1 ASP 94 H -0.07 0.02 -0.49 -0.55 8.40 7.32 1ulyA1 ASP 94 HA -0.04 0.12 0.60 -0.75 4.63 4.55 1ulyA1 ASP 94 HB2 -0.05 0.13 0.06 -0.04 2.71 2.82 1ulyA1 ASP 94 HB3 -0.08 0.00 0.12 -0.04 2.70 2.70 1ulyA1 GLU 95 H -0.03 0.23 0.22 -0.55 8.60 8.47 1ulyA1 GLU 95 HA -0.13 0.10 0.34 -0.75 4.29 3.85 1ulyA1 GLU 95 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 1ulyA1 GLU 95 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 1ulyA1 GLU 95 HG2 0.26 -0.01 -0.16 -0.04 2.34 2.40 1ulyA1 GLU 95 HG3 0.04 0.02 0.04 -0.04 2.34 2.39 1ulyA1 GLU 96 H 0.00 0.11 -0.07 -0.55 8.60 8.10 1ulyA1 GLU 96 HA 0.14 0.10 0.41 -0.75 4.29 4.19 1ulyA1 GLU 96 HB2 0.03 0.03 0.08 -0.04 2.09 2.18 1ulyA1 GLU 96 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1ulyA1 GLU 96 HG2 -0.01 0.03 -0.32 -0.04 2.34 2.01 1ulyA1 GLU 96 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1ulyA1 LEU 97 H -0.08 0.09 -0.33 -0.55 8.37 7.50 1ulyA1 LEU 97 HA -0.10 0.08 0.47 -0.75 4.35 4.04 1ulyA1 LEU 97 HB2 -0.15 0.05 0.15 -0.04 1.64 1.65 1ulyA1 LEU 97 HB3 -0.22 0.14 0.08 -0.04 1.64 1.61 1ulyA1 LEU 97 HG -0.08 -0.08 0.03 -0.04 1.64 1.47 1ulyA1 LEU 97 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 1ulyA1 LEU 97 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.75 1ulyA1 ARG 98 H -0.23 0.42 -0.13 -0.55 8.46 7.97 1ulyA1 ARG 98 HA -0.47 0.08 0.44 -0.75 4.34 3.64 1ulyA1 ARG 98 HB2 -0.47 0.15 0.14 -0.04 1.90 1.69 1ulyA1 ARG 98 HB3 -0.41 -0.02 0.00 -0.04 1.80 1.34 1ulyA1 ARG 98 HG2 -0.25 0.09 -0.05 -0.04 1.67 1.42 1ulyA1 ARG 98 HG3 -0.22 -0.02 -0.06 -0.04 1.67 1.32 1ulyA1 ARG 98 HD2 -0.69 0.09 0.02 -0.04 3.22 2.61 1ulyA1 ARG 98 HD3 -0.23 -0.13 0.01 -0.04 3.22 2.83 1ulyA1 TYR 99 H -0.16 0.37 -0.22 -0.55 8.29 7.73 1ulyA1 TYR 99 HA -0.05 0.05 0.49 -0.75 4.56 4.30 1ulyA1 TYR 99 HB2 -0.05 0.09 0.12 -0.04 3.06 3.18 1ulyA1 TYR 99 HB3 -0.04 -0.02 0.04 -0.04 2.98 2.92 1ulyA1 TYR 99 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 1ulyA1 TYR 99 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1ulyA1 ILE 100 H -0.03 0.36 -0.28 -0.55 8.25 7.74 1ulyA1 ILE 100 HA 0.01 0.05 0.54 -0.75 4.18 4.02 1ulyA1 ILE 100 HB -0.07 0.12 0.23 -0.04 1.89 2.12 1ulyA1 ILE 100 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 1ulyA1 ILE 100 HG13 0.00 0.09 0.04 -0.04 1.21 1.30 1ulyA1 ILE 100 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 1ulyA1 ILE 100 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1ulyA1 ALA 101 H -0.14 0.56 -0.05 -0.55 8.40 8.21 1ulyA1 ALA 101 HA -0.04 0.02 0.42 -0.75 4.34 3.98 1ulyA1 ALA 101 HB3 -0.23 0.06 0.12 -0.04 1.41 1.31 1ulyA1 ARG 102 H -0.04 0.47 -0.17 -0.55 8.46 8.17 1ulyA1 ARG 102 HA 0.04 0.07 0.46 -0.75 4.34 4.16 1ulyA1 ARG 102 HB2 0.05 0.06 0.17 -0.04 1.90 2.14 1ulyA1 ARG 102 HB3 0.10 -0.03 -0.04 -0.04 1.80 1.79 1ulyA1 ARG 102 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 1ulyA1 ARG 102 HG3 0.04 0.04 0.02 -0.04 1.67 1.73 1ulyA1 ARG 102 HD2 -0.11 0.11 -0.07 -0.04 3.22 3.11 1ulyA1 ARG 102 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.10 1ulyA1 SER 103 H 0.03 0.38 -0.42 -0.55 8.46 7.91 1ulyA1 SER 103 HA 0.03 -0.01 0.47 -0.75 4.49 4.22 1ulyA1 SER 103 HB2 0.01 0.15 0.22 -0.04 3.95 4.29 1ulyA1 SER 103 HB3 0.01 -0.08 0.07 -0.04 3.93 3.88 1ulyA1 ARG 104 H 0.01 0.56 -0.15 -0.55 8.46 8.33 1ulyA1 ARG 104 HA 0.00 0.01 0.50 -0.75 4.34 4.09 1ulyA1 ARG 104 HB2 0.03 0.16 0.21 -0.04 1.90 2.25 1ulyA1 ARG 104 HB3 0.03 -0.04 0.03 -0.04 1.80 1.78 1ulyA1 ARG 104 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 1ulyA1 ARG 104 HG3 0.00 0.01 0.05 -0.04 1.67 1.70 1ulyA1 ARG 104 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1ulyA1 ARG 104 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 1ulyA1 LEU 105 H 0.03 0.56 -0.04 -0.55 8.37 8.37 1ulyA1 LEU 105 HA 0.02 0.03 0.45 -0.75 4.35 4.10 1ulyA1 LEU 105 HB2 0.05 0.04 0.13 -0.04 1.64 1.83 1ulyA1 LEU 105 HB3 0.06 -0.00 0.06 -0.04 1.64 1.71 1ulyA1 LEU 105 HG 0.09 0.15 0.09 -0.04 1.64 1.92 1ulyA1 LEU 105 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 1ulyA1 LEU 105 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 1ulyA1 LYS 106 H 0.02 0.43 -0.41 -0.55 8.42 7.90 1ulyA1 LYS 106 HA 0.02 0.02 0.53 -0.75 4.32 4.14 1ulyA1 LYS 106 HB2 0.02 0.17 0.18 -0.04 1.87 2.19 1ulyA1 LYS 106 HB3 0.02 -0.10 0.04 -0.04 1.79 1.71 1ulyA1 LYS 106 HG2 0.05 -0.09 0.03 -0.04 1.46 1.41 1ulyA1 LYS 106 HG3 0.04 0.35 0.11 -0.04 1.46 1.93 1ulyA1 LYS 106 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 1ulyA1 LYS 106 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1ulyA1 LYS 106 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1ulyA1 LYS 106 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.94 1ulyA1 THR 107 H -0.02 0.43 -0.20 -0.55 8.28 7.94 1ulyA1 THR 107 HA -0.04 0.00 0.42 -0.75 4.39 4.02 1ulyA1 THR 107 HB -0.04 0.21 0.18 -0.04 4.32 4.63 1ulyA1 THR 107 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.05 1ulyA1 LYS 108 H -0.12 0.37 -0.28 -0.55 8.42 7.84 1ulyA1 LYS 108 HA -0.33 0.04 0.47 -0.75 4.32 3.74 1ulyA1 LYS 108 HB2 -0.16 0.14 0.12 -0.04 1.87 1.93 1ulyA1 LYS 108 HB3 -0.52 -0.00 -0.03 -0.04 1.79 1.20 1ulyA1 LYS 108 HG2 -0.15 -0.02 0.02 -0.04 1.46 1.27 1ulyA1 LYS 108 HG3 -0.13 -0.04 -0.01 -0.04 1.46 1.25 1ulyA1 LYS 108 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1ulyA1 LYS 108 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1ulyA1 LYS 108 HE2 -0.03 0.18 0.02 -0.04 2.99 3.11 1ulyA1 LYS 108 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.83 1ulyA1 ILE 109 H -0.16 0.32 -0.37 -0.55 8.25 7.49 1ulyA1 ILE 109 HA -0.06 0.04 0.49 -0.75 4.18 3.89 1ulyA1 ILE 109 HB 0.05 0.15 0.21 -0.04 1.89 2.26 1ulyA1 ILE 109 HG12 0.28 -0.07 -0.01 -0.04 1.49 1.65 1ulyA1 ILE 109 HG13 0.09 0.12 0.00 -0.04 1.21 1.38 1ulyA1 ILE 109 HG23 0.33 -0.03 -0.10 -0.04 0.93 1.09 1ulyA1 ILE 109 HD13 0.12 -0.01 -0.06 -0.04 0.88 0.89 1ulyA1 ASP 110 H -0.07 0.50 -0.16 -0.55 8.40 8.12 1ulyA1 ASP 110 HA 0.02 -0.00 0.42 -0.75 4.63 4.31 1ulyA1 ASP 110 HB2 -0.04 0.20 0.16 -0.04 2.71 2.98 1ulyA1 ASP 110 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1ulyA1 ILE 111 H -0.18 0.34 -0.32 -0.55 8.25 7.54 1ulyA1 ILE 111 HA -0.01 0.01 0.38 -0.75 4.18 3.81 1ulyA1 ILE 111 HB -0.35 0.20 0.18 -0.04 1.89 1.88 1ulyA1 ILE 111 HG12 -0.05 -0.05 0.03 -0.04 1.49 1.38 1ulyA1 ILE 111 HG13 -0.11 0.22 0.09 -0.04 1.21 1.37 1ulyA1 ILE 111 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1ulyA1 ILE 111 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.73 1ulyA1 PHE 112 H -0.28 0.42 -0.21 -0.55 8.34 7.72 1ulyA1 PHE 112 HA 0.08 0.04 0.40 -0.75 4.62 4.38 1ulyA1 PHE 112 HB2 0.39 0.08 0.17 -0.04 3.15 3.75 1ulyA1 PHE 112 HB3 0.23 -0.06 -0.01 -0.04 3.06 3.17 1ulyA1 PHE 112 HD2 -0.12 -0.06 -0.04 -0.04 7.28 7.03 1ulyA1 PHE 112 HE2 -0.13 -0.02 -0.09 -0.04 7.38 7.09 1ulyA1 PHE 112 HZ -0.10 -0.02 -0.07 -0.04 7.32 7.08 1ulyA1 LYS 113 H 0.27 0.56 -0.00 -0.55 8.42 8.70 1ulyA1 LYS 113 HA 0.10 0.25 0.47 -0.75 4.32 4.39 1ulyA1 LYS 113 HB2 0.04 0.06 0.17 -0.04 1.87 2.10 1ulyA1 LYS 113 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 1ulyA1 LYS 113 HG2 -0.36 0.10 0.12 -0.04 1.46 1.28 1ulyA1 LYS 113 HG3 -0.01 0.09 0.10 -0.04 1.46 1.59 1ulyA1 LYS 113 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1ulyA1 LYS 113 HD3 -0.13 -0.02 0.05 -0.04 1.68 1.54 1ulyA1 LYS 113 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 1ulyA1 LYS 113 HE3 -0.10 -0.06 0.05 -0.04 2.99 2.83 1ulyA1 ARG 114 H 0.09 0.64 -0.22 -0.55 8.46 8.42 1ulyA1 ARG 114 HA 0.04 -0.03 0.42 -0.75 4.34 4.02 1ulyA1 ARG 114 HB2 0.03 0.02 0.12 -0.04 1.90 2.03 1ulyA1 ARG 114 HB3 0.05 0.11 0.15 -0.04 1.80 2.07 1ulyA1 ARG 114 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.59 1ulyA1 ARG 114 HG3 0.04 0.01 -0.07 -0.04 1.67 1.62 1ulyA1 ARG 114 HD2 0.02 -0.03 0.06 -0.04 3.22 3.23 1ulyA1 ARG 114 HD3 0.02 0.01 0.09 -0.04 3.22 3.30 1ulyA1 LEU 115 H 0.20 0.40 -0.42 -0.55 8.37 7.99 1ulyA1 LEU 115 HA 0.11 0.04 0.62 -0.75 4.35 4.37 1ulyA1 LEU 115 HB2 0.38 0.09 0.19 -0.04 1.64 2.27 1ulyA1 LEU 115 HB3 0.29 -0.09 0.16 -0.04 1.64 1.95 1ulyA1 LEU 115 HG 0.13 0.07 0.01 -0.04 1.64 1.82 1ulyA1 LEU 115 HD13 0.20 -0.04 -0.06 -0.04 0.93 0.99 1ulyA1 LEU 115 HD23 0.10 -0.02 0.02 -0.04 0.89 0.95 1ulyA1 GLY 116 H 0.13 0.48 -0.46 -0.55 8.43 8.03 1ulyA1 GLY 116 HA2 0.03 -0.01 0.28 -0.51 4.01 3.79 1ulyA1 GLY 116 HA3 -0.01 0.09 0.68 -0.51 4.01 4.26 1ulyA1 TYR 117 H 0.39 0.50 -0.07 -0.55 8.29 8.56 1ulyA1 TYR 117 HA 0.10 0.07 0.60 -0.75 4.56 4.57 1ulyA1 TYR 117 HB2 0.37 -0.03 -0.12 -0.04 3.06 3.23 1ulyA1 TYR 117 HB3 0.38 -0.04 -0.13 -0.04 2.98 3.15 1ulyA1 TYR 117 HD2 0.08 -0.05 -0.09 -0.04 7.15 7.05 1ulyA1 TYR 117 HE2 0.00 0.03 -0.13 -0.04 6.85 6.71 1ulyA1 GLN 118 H 0.14 0.16 0.21 -0.55 8.47 8.44 1ulyA1 GLN 118 HA -0.23 0.16 0.97 -0.75 4.36 4.50 1ulyA1 GLN 118 HB2 0.02 -0.01 0.14 -0.04 2.15 2.25 1ulyA1 GLN 118 HB3 -0.04 -0.04 0.03 -0.04 2.02 1.92 1ulyA1 GLN 118 HG2 -0.06 0.03 -0.13 -0.04 2.40 2.20 1ulyA1 GLN 118 HG3 -0.02 0.17 -0.17 -0.04 2.39 2.34 1ulyA1 GLN 118 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 1ulyA1 GLN 118 HE22 -0.01 0.03 0.04 -0.04 7.69 7.70 1ulyA1 PHE 119 H -0.47 0.30 0.23 -0.55 8.34 7.85 1ulyA1 PHE 119 HA 0.03 0.09 0.48 -0.75 4.62 4.48 1ulyA1 PHE 119 HB2 0.03 -0.12 0.03 -0.04 3.15 3.06 1ulyA1 PHE 119 HB3 0.04 0.41 0.01 -0.04 3.06 3.48 1ulyA1 PHE 119 HD2 0.08 -0.03 -0.69 -0.04 7.28 6.59 1ulyA1 PHE 119 HE2 0.16 -0.03 -0.18 -0.04 7.38 7.29 1ulyA1 PHE 119 HZ 0.29 0.05 0.01 -0.04 7.32 7.63 1ulyA1 GLU 120 H 0.23 0.23 0.12 -0.55 8.60 8.64 1ulyA1 GLU 120 HA 0.08 0.14 0.75 -0.75 4.29 4.51 1ulyA1 GLU 120 HB2 0.08 0.09 0.14 -0.04 2.09 2.36 1ulyA1 GLU 120 HB3 0.10 -0.05 0.26 -0.04 1.99 2.26 1ulyA1 GLU 120 HG2 0.05 0.08 0.08 -0.04 2.34 2.51 1ulyA1 GLU 120 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 1ulyA1 GLU 121 H 0.11 0.31 0.17 -0.55 8.60 8.64 1ulyA1 GLU 121 HA 0.43 0.08 0.27 -0.75 4.29 4.32 1ulyA1 GLU 121 HB2 0.17 0.04 0.03 -0.04 2.09 2.29 1ulyA1 GLU 121 HB3 0.15 0.10 0.11 -0.04 1.99 2.30 1ulyA1 GLU 121 HG2 0.07 -0.16 0.04 -0.04 2.34 2.25 1ulyA1 GLU 121 HG3 0.06 0.05 -0.02 -0.04 2.34 2.39 1ulyA1 ASN 122 H 0.09 0.06 -0.25 -0.55 8.53 7.88 1ulyA1 ASN 122 HA 0.07 0.12 0.43 -0.75 4.76 4.62 1ulyA1 ASN 122 HB2 0.05 -0.05 0.07 -0.04 2.88 2.91 1ulyA1 ASN 122 HB3 0.04 0.06 -0.04 -0.04 2.79 2.81 1ulyA1 ASN 122 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 1ulyA1 ASN 122 HD22 0.04 -0.03 0.03 -0.04 7.74 7.74 1ulyA1 GLU 123 H 0.08 0.16 -0.10 -0.55 8.60 8.19 1ulyA1 GLU 123 HA 0.03 0.07 0.43 -0.75 4.29 4.07 1ulyA1 GLU 123 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 1ulyA1 GLU 123 HB3 0.05 0.07 0.11 -0.04 1.99 2.19 1ulyA1 GLU 123 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 1ulyA1 GLU 123 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1ulyA1 LEU 124 H 0.08 0.34 -0.13 -0.55 8.37 8.12 1ulyA1 LEU 124 HA -0.05 0.03 0.32 -0.75 4.35 3.89 1ulyA1 LEU 124 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 1ulyA1 LEU 124 HB3 0.00 0.06 -0.04 -0.04 1.64 1.63 1ulyA1 LEU 124 HG -0.45 -0.01 -0.11 -0.04 1.64 1.02 1ulyA1 LEU 124 HD13 -0.66 0.01 -0.13 -0.04 0.93 0.11 1ulyA1 LEU 124 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.66 1ulyA1 LEU 125 H 0.07 0.50 -0.15 -0.55 8.37 8.25 1ulyA1 LEU 125 HA 0.06 0.04 0.32 -0.75 4.35 4.00 1ulyA1 LEU 125 HB2 0.08 -0.01 0.11 -0.04 1.64 1.78 1ulyA1 LEU 125 HB3 0.06 0.05 0.11 -0.04 1.64 1.82 1ulyA1 LEU 125 HG 0.06 0.01 -0.18 -0.04 1.64 1.49 1ulyA1 LEU 125 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 1ulyA1 LEU 125 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.87 1ulyA1 ASN 126 H 0.04 0.29 -0.34 -0.55 8.53 7.97 1ulyA1 ASN 126 HA 0.04 -0.02 0.40 -0.75 4.76 4.42 1ulyA1 ASN 126 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 1ulyA1 ASN 126 HB3 0.02 -0.10 0.02 -0.04 2.79 2.69 1ulyA1 ASN 126 HD21 0.03 -0.11 -0.07 -0.04 7.03 6.84 1ulyA1 ASN 126 HD22 0.03 -0.07 0.00 -0.04 7.74 7.66 1ulyA1 ILE 127 H 0.00 0.49 -0.09 -0.55 8.25 8.11 1ulyA1 ILE 127 HA -0.01 -0.05 0.35 -0.75 4.18 3.70 1ulyA1 ILE 127 HB -0.04 0.11 0.15 -0.04 1.89 2.07 1ulyA1 ILE 127 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.38 1ulyA1 ILE 127 HG13 -0.01 0.09 0.02 -0.04 1.21 1.26 1ulyA1 ILE 127 HG23 -0.07 -0.03 0.09 -0.04 0.93 0.88 1ulyA1 ILE 127 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1ulyA1 ASP 129 HA 0.14 -0.13 0.30 -0.75 4.63 4.19 1ulyA1 ASP 129 HB2 0.08 0.08 0.12 -0.04 2.71 2.96 1ulyA1 ASP 129 HB3 0.07 0.04 0.08 -0.04 2.70 2.84 1ulyA1 ARG 130 H 0.02 0.64 -0.58 -0.55 8.46 7.99 1ulyA1 ARG 130 HA -0.02 -0.04 0.38 -0.75 4.34 3.91 1ulyA1 ARG 130 HB2 0.00 0.19 0.15 -0.04 1.90 2.20 1ulyA1 ARG 130 HB3 0.01 -0.13 0.13 -0.04 1.80 1.76 1ulyA1 ARG 130 HG2 0.01 -0.11 0.02 -0.04 1.67 1.55 1ulyA1 ARG 130 HG3 0.02 0.25 0.04 -0.04 1.67 1.93 1ulyA1 ARG 130 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 1ulyA1 ARG 130 HD3 0.00 -0.08 0.01 -0.04 3.22 3.11 1ulyA1 SER 132 HA 0.07 -0.08 0.32 -0.75 4.49 4.04 1ulyA1 SER 132 HB2 0.13 0.06 0.07 -0.04 3.95 4.17 1ulyA1 SER 132 HB3 0.14 0.13 0.01 -0.04 3.93 4.17 1ulyA1 GLN 133 H -0.26 0.66 -0.92 -0.55 8.47 7.41 1ulyA1 GLN 133 HA -1.29 -0.07 0.49 -0.75 4.36 2.73 1ulyA1 GLN 133 HB2 -0.85 0.06 0.11 -0.04 2.15 1.43 1ulyA1 GLN 133 HB3 -0.25 0.15 0.21 -0.04 2.02 2.09 1ulyA1 GLN 133 HG2 -0.16 -0.03 -0.22 -0.04 2.40 1.95 1ulyA1 GLN 133 HG3 -0.31 -0.09 0.07 -0.04 2.39 2.02 1ulyA1 GLN 133 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.95 1ulyA1 GLN 133 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 1ulyA1 LYS 134 H -0.08 0.72 0.34 -0.55 8.42 8.85 1ulyA1 LYS 134 HA -0.06 0.02 0.46 -0.75 4.32 3.98 1ulyA1 LYS 134 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 1ulyA1 LYS 134 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.66 1ulyA1 LYS 134 HG2 0.01 0.22 0.18 -0.04 1.46 1.83 1ulyA1 LYS 134 HG3 0.16 -0.03 0.05 -0.04 1.46 1.60 1ulyA1 LYS 134 HD2 0.02 -0.04 0.05 -0.04 1.69 1.68 1ulyA1 LYS 134 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1ulyA1 LYS 134 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1ulyA1 LYS 134 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.95 1ulyA1 GLU 135 H -0.05 0.20 -0.26 -0.55 8.60 7.94 1ulyA1 GLU 135 HA -0.18 0.04 0.43 -0.75 4.29 3.82 1ulyA1 GLU 135 HB2 -0.09 0.14 0.13 -0.04 2.09 2.22 1ulyA1 GLU 135 HB3 -0.18 -0.01 0.01 -0.04 1.99 1.78 1ulyA1 GLU 135 HG2 -0.19 -0.03 -0.02 -0.04 2.34 2.06 1ulyA1 GLU 135 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1ulyA1 PHE 136 H 0.10 0.67 -0.05 -0.55 8.34 8.51 1ulyA1 PHE 136 HA 0.01 0.05 0.49 -0.75 4.62 4.41 1ulyA1 PHE 136 HB2 -0.08 0.15 0.25 -0.04 3.15 3.43 1ulyA1 PHE 136 HB3 0.07 -0.12 0.07 -0.04 3.06 3.05 1ulyA1 PHE 136 HD2 0.05 0.37 0.15 -0.04 7.28 7.81 1ulyA1 PHE 136 HE2 0.11 0.03 -0.02 -0.04 7.38 7.45 1ulyA1 PHE 136 HZ 0.07 0.03 -0.01 -0.04 7.32 7.37 1ulyA1 ASP 137 H 0.04 0.58 -0.15 -0.55 8.40 8.32 1ulyA1 ASP 137 HA 0.06 -0.00 0.44 -0.75 4.63 4.36 1ulyA1 ASP 137 HB2 -0.03 0.13 0.19 -0.04 2.71 2.96 1ulyA1 ASP 137 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.62 1ulyA1 ALA 138 H -0.06 0.52 -0.15 -0.55 8.40 8.16 1ulyA1 ALA 138 HA -0.06 0.03 0.53 -0.75 4.34 4.08 1ulyA1 ALA 138 HB3 -0.12 0.03 0.14 -0.04 1.41 1.42 1ulyA1 THR 139 H -0.08 0.59 -0.08 -0.55 8.28 8.16 1ulyA1 THR 139 HA -0.13 0.02 0.43 -0.75 4.39 3.95 1ulyA1 THR 139 HB -0.07 0.11 0.16 -0.04 4.32 4.48 1ulyA1 THR 139 HG23 -0.10 -0.02 -0.11 -0.04 1.22 0.95 1ulyA1 VAL 140 H 0.00 0.58 -0.16 -0.55 8.24 8.11 1ulyA1 VAL 140 HA -0.03 0.01 0.38 -0.75 4.13 3.75 1ulyA1 VAL 140 HB 0.05 0.09 0.11 -0.04 2.12 2.33 1ulyA1 VAL 140 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 1ulyA1 VAL 140 HG23 0.14 0.01 -0.14 -0.04 0.95 0.92 1ulyA1 ARG 141 H -0.02 0.44 -0.28 -0.55 8.46 8.04 1ulyA1 ARG 141 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1ulyA1 ARG 141 HB2 -0.02 0.31 0.26 -0.04 1.90 2.40 1ulyA1 ARG 141 HB3 -0.04 0.11 0.17 -0.04 1.80 1.99 1ulyA1 ARG 141 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.62 1ulyA1 ARG 141 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1ulyA1 ARG 141 HD2 -0.04 0.04 -0.27 -0.04 3.22 2.90 1ulyA1 ARG 141 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1ulyA1 ILE 142 H -0.07 0.52 -0.12 -0.55 8.25 8.03 1ulyA1 ILE 142 HA 0.01 0.08 0.61 -0.75 4.18 4.12 1ulyA1 ILE 142 HB -0.02 -0.04 0.03 -0.04 1.89 1.82 1ulyA1 ILE 142 HG12 -0.07 0.07 -0.01 -0.04 1.49 1.44 1ulyA1 ILE 142 HG13 -0.13 0.11 -0.23 -0.04 1.21 0.91 1ulyA1 ILE 142 HG23 -0.06 0.10 -0.01 -0.04 0.93 0.92 1ulyA1 ILE 142 HD13 -0.01 -0.05 -0.15 -0.04 0.88 0.63 1ulyA1 SER 143 H -0.17 0.61 -0.16 -0.55 8.46 8.19 1ulyA1 SER 143 HA -0.19 0.01 0.41 -0.75 4.49 3.96 1ulyA1 SER 143 HB2 -0.59 -0.07 -0.01 -0.04 3.95 3.24 1ulyA1 SER 143 HB3 -0.92 0.06 0.08 -0.04 3.93 3.11 1ulyA1 LYS 144 H -0.03 0.47 -0.42 -0.55 8.42 7.88 1ulyA1 LYS 144 HA 0.01 0.04 0.47 -0.75 4.32 4.09 1ulyA1 LYS 144 HB2 0.03 0.19 0.11 -0.04 1.87 2.17 1ulyA1 LYS 144 HB3 0.04 -0.05 -0.04 -0.04 1.79 1.70 1ulyA1 LYS 144 HG2 0.03 -0.06 -0.00 -0.04 1.46 1.39 1ulyA1 LYS 144 HG3 0.02 0.20 0.00 -0.04 1.46 1.63 1ulyA1 LYS 144 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1ulyA1 LYS 144 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.60 1ulyA1 LYS 144 HE2 0.03 -0.01 -0.12 -0.04 2.99 2.85 1ulyA1 LYS 144 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.87 1ulyA1 TYR 145 H 0.12 0.32 -0.17 -0.55 8.29 8.01 1ulyA1 TYR 145 HA -0.01 0.03 0.39 -0.75 4.56 4.21 1ulyA1 TYR 145 HB2 -0.03 0.03 0.12 -0.04 3.06 3.14 1ulyA1 TYR 145 HB3 -0.04 0.14 0.13 -0.04 2.98 3.17 1ulyA1 TYR 145 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 1ulyA1 TYR 145 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1ulyA1 ILE 146 H 0.01 0.37 -0.42 -0.55 8.25 7.66 1ulyA1 ILE 146 HA -0.14 0.03 0.35 -0.75 4.18 3.67 1ulyA1 ILE 146 HB -0.04 0.16 0.08 -0.04 1.89 2.05 1ulyA1 ILE 146 HG12 0.01 0.44 0.05 -0.04 1.49 1.95 1ulyA1 ILE 146 HG13 -0.03 -0.05 -0.08 -0.04 1.21 1.01 1ulyA1 ILE 146 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1ulyA1 ILE 146 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.74 1ulyA1 GLU 147 H -0.03 0.49 -0.25 -0.55 8.60 8.27 1ulyA1 GLU 147 HA -0.00 -0.03 0.35 -0.75 4.29 3.86 1ulyA1 GLU 147 HB2 0.03 0.06 0.10 -0.04 2.09 2.24 1ulyA1 GLU 147 HB3 0.01 0.17 0.18 -0.04 1.99 2.30 1ulyA1 GLU 147 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 1ulyA1 GLU 147 HG3 0.04 0.26 0.07 -0.04 2.34 2.67 1ulyA1 GLU 148 H -0.09 0.34 -0.42 -0.55 8.60 7.89 1ulyA1 GLU 148 HA -0.04 0.12 0.69 -0.75 4.29 4.31 1ulyA1 GLU 148 HB2 -0.04 -0.07 0.13 -0.04 2.09 2.07 1ulyA1 GLU 148 HB3 -0.03 0.01 0.07 -0.04 1.99 2.00 1ulyA1 GLU 148 HG2 -0.14 0.08 0.12 -0.04 2.34 2.37 1ulyA1 GLU 148 HG3 -0.25 0.03 -0.18 -0.04 2.34 1.90 1ulyA1 LYS 149 H -0.18 0.43 -0.40 -0.55 8.42 7.72 1ulyA1 LYS 149 HA -0.12 0.12 0.88 -0.75 4.32 4.45 1ulyA1 LYS 149 HB2 -0.46 0.29 0.15 -0.04 1.87 1.80 1ulyA1 LYS 149 HB3 -0.19 -0.08 0.15 -0.04 1.79 1.63 1ulyA1 LYS 149 HG2 -0.31 -0.02 0.01 -0.04 1.46 1.10 1ulyA1 LYS 149 HG3 -0.14 -0.08 0.08 -0.04 1.46 1.28 1ulyA1 LYS 149 HD2 -0.20 0.11 -0.22 -0.04 1.69 1.34 1ulyA1 LYS 149 HD3 -0.64 0.08 -0.08 -0.04 1.68 0.99 1ulyA1 LYS 149 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ulyA1 LYS 149 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.87 1ulyA1 GLU 150 H -0.05 0.31 -0.34 -0.55 8.60 7.97 1ulyA1 GLU 150 HA -0.01 0.07 0.34 -0.75 4.29 3.93 1ulyA1 GLU 150 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 1ulyA1 GLU 150 HB3 0.00 -0.07 -0.02 -0.04 1.99 1.86 1ulyA1 GLU 150 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 1ulyA1 GLU 150 HG3 -0.01 0.21 0.10 -0.04 2.34 2.60 1ulyA1 ASP 151 H -0.02 0.19 -0.23 -0.55 8.40 7.79 1ulyA1 ASP 151 HA 0.01 0.06 0.41 -0.75 4.63 4.35 1ulyA1 ASP 151 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1ulyA1 ASP 151 HB3 0.00 0.01 0.00 -0.04 2.70 2.68 1ulyA1 ALA 152 H -0.01 0.36 -0.35 -0.55 8.40 7.86 1ulyA1 ALA 152 HA 0.04 0.08 0.56 -0.75 4.34 4.26 1ulyA1 ALA 152 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1ulyA1 LEU 153 H 0.05 0.51 -0.38 -0.55 8.37 8.01 1ulyA1 LEU 153 HA 0.34 0.17 0.92 -0.75 4.35 5.03 1ulyA1 LEU 153 HB2 0.05 0.10 0.04 -0.04 1.64 1.79 1ulyA1 LEU 153 HB3 0.13 -0.06 0.09 -0.04 1.64 1.76 1ulyA1 LEU 153 HG -0.15 -0.03 -0.05 -0.04 1.64 1.37 1ulyA1 LEU 153 HD13 -0.02 0.08 -0.38 -0.04 0.93 0.56 1ulyA1 LEU 153 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.71 1ulyA1 LYS 154 H 0.07 0.29 -0.12 -0.55 8.42 8.11 1ulyA1 LYS 154 HA 0.05 0.06 0.37 -0.75 4.32 4.04 1ulyA1 LYS 154 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1ulyA1 LYS 154 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 1ulyA1 LYS 154 HG2 0.03 0.23 0.12 -0.04 1.46 1.80 1ulyA1 LYS 154 HG3 0.01 -0.07 -0.03 -0.04 1.46 1.33 1ulyA1 LYS 154 HD2 0.01 -0.06 0.10 -0.04 1.69 1.70 1ulyA1 LYS 154 HD3 0.01 0.03 0.09 -0.04 1.68 1.76 1ulyA1 LYS 154 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1ulyA1 LYS 154 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1ulyA1 ASP 155 H 0.02 0.06 -0.61 -0.55 8.40 7.33 1ulyA1 ASP 155 HA -0.12 0.15 0.61 -0.75 4.63 4.52 1ulyA1 ASP 155 HB2 -0.40 -0.03 0.15 -0.04 2.71 2.39 1ulyA1 ASP 155 HB3 -0.15 -0.02 0.02 -0.04 2.70 2.51 1ulyA1 PHE 156 H 0.14 0.62 -0.29 -0.55 8.34 8.26 1ulyA1 PHE 156 HA 0.01 0.13 1.01 -0.75 4.62 5.02 1ulyA1 PHE 156 HB2 0.02 0.10 0.03 -0.04 3.15 3.26 1ulyA1 PHE 156 HB3 0.02 -0.09 0.04 -0.04 3.06 2.98 1ulyA1 PHE 156 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.22 1ulyA1 PHE 156 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 1ulyA1 PHE 156 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1ulyA1 SER 157 H 0.16 0.07 0.16 -0.55 8.46 8.31 1ulyA1 SER 157 HA 0.06 0.21 0.53 -0.75 4.49 4.54 1ulyA1 SER 157 HB2 0.06 0.04 0.17 -0.04 3.95 4.17 1ulyA1 SER 157 HB3 0.06 0.12 0.15 -0.04 3.93 4.22 1ulyA1 ASN 158 H 0.05 0.25 0.20 -0.55 8.53 8.48 1ulyA1 ASN 158 HA 0.06 0.12 0.41 -0.75 4.76 4.60 1ulyA1 ASN 158 HB2 0.01 0.02 0.10 -0.04 2.88 2.97 1ulyA1 ASN 158 HB3 0.00 0.06 0.03 -0.04 2.79 2.84 1ulyA1 ASN 158 HD21 -0.01 0.04 0.07 -0.04 7.03 7.10 1ulyA1 ASN 158 HD22 -0.01 0.04 0.08 -0.04 7.74 7.81 1ulyA1 GLU 159 H 0.07 0.07 -0.21 -0.55 8.60 7.98 1ulyA1 GLU 159 HA 0.08 0.15 0.45 -0.75 4.29 4.21 1ulyA1 GLU 159 HB2 0.09 0.09 0.07 -0.04 2.09 2.31 1ulyA1 GLU 159 HB3 0.09 -0.06 0.09 -0.04 1.99 2.08 1ulyA1 GLU 159 HG2 0.17 -0.01 -0.34 -0.04 2.34 2.12 1ulyA1 GLU 159 HG3 0.36 0.00 -0.09 -0.04 2.34 2.57 1ulyA1 ASP 160 H 0.13 0.09 -0.19 -0.55 8.40 7.88 1ulyA1 ASP 160 HA 0.18 0.07 0.39 -0.75 4.63 4.51 1ulyA1 ASP 160 HB2 0.17 0.10 0.09 -0.04 2.71 3.03 1ulyA1 ASP 160 HB3 0.11 0.04 -0.00 -0.04 2.70 2.81 1ulyA1 ILE 161 H 0.10 0.43 -0.29 -0.55 8.25 7.94 1ulyA1 ILE 161 HA 0.01 0.03 0.36 -0.75 4.18 3.82 1ulyA1 ILE 161 HB 0.06 0.09 0.07 -0.04 1.89 2.07 1ulyA1 ILE 161 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 1ulyA1 ILE 161 HG13 0.10 0.12 -0.08 -0.04 1.21 1.31 1ulyA1 ILE 161 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.75 1ulyA1 ILE 161 HD13 0.09 0.01 -0.17 -0.04 0.88 0.77 1ulyA1 ILE 162 H 0.07 0.56 -0.21 -0.55 8.25 8.12 1ulyA1 ILE 162 HA 0.11 0.02 0.38 -0.75 4.18 3.94 1ulyA1 ILE 162 HB -0.05 0.10 0.23 -0.04 1.89 2.13 1ulyA1 ILE 162 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1ulyA1 ILE 162 HG13 0.03 0.22 0.11 -0.04 1.21 1.52 1ulyA1 ILE 162 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.54 1ulyA1 ILE 162 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 1ulyA1 HIS 163 H 0.13 0.58 -0.11 -0.55 8.41 8.47 1ulyA1 HIS 163 HA 0.05 0.02 0.44 -0.75 4.63 4.38 1ulyA1 HIS 163 HB2 0.12 0.08 0.13 -0.04 3.26 3.55 1ulyA1 HIS 163 HB3 0.22 -0.05 0.02 -0.04 3.20 3.35 1ulyA1 HIS 163 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1ulyA1 HIS 163 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1ulyA1 ALA 164 H 0.16 0.47 -0.38 -0.55 8.40 8.09 1ulyA1 ALA 164 HA 0.27 -0.00 0.48 -0.75 4.34 4.33 1ulyA1 ALA 164 HB3 0.03 0.05 0.09 -0.04 1.41 1.53 1ulyA1 ILE 165 H 0.07 0.57 -0.14 -0.55 8.25 8.20 1ulyA1 ILE 165 HA 0.01 -0.01 0.36 -0.75 4.18 3.77 1ulyA1 ILE 165 HB 0.03 0.22 0.16 -0.04 1.89 2.25 1ulyA1 ILE 165 HG12 -0.06 -0.07 -0.07 -0.04 1.49 1.26 1ulyA1 ILE 165 HG13 0.02 0.24 0.06 -0.04 1.21 1.48 1ulyA1 ILE 165 HG23 -0.21 -0.03 -0.12 -0.04 0.93 0.53 1ulyA1 ILE 165 HD13 -0.07 -0.02 -0.08 -0.04 0.88 0.66 1ulyA1 GLU 166 H 0.02 0.39 -0.31 -0.55 8.60 8.16 1ulyA1 GLU 166 HA -0.10 0.02 0.38 -0.75 4.29 3.84 1ulyA1 GLU 166 HB2 -0.16 0.20 0.15 -0.04 2.09 2.24 1ulyA1 GLU 166 HB3 -0.25 -0.04 0.01 -0.04 1.99 1.66 1ulyA1 GLU 166 HG2 -0.11 -0.04 0.02 -0.04 2.34 2.16 1ulyA1 GLU 166 HG3 -0.07 0.25 0.08 -0.04 2.34 2.57 1ulyA1 TRP 167 H 0.18 0.46 -0.15 -0.55 7.97 7.91 1ulyA1 TRP 167 HA -0.01 0.01 0.43 -0.75 4.62 4.30 1ulyA1 TRP 167 HB2 -0.01 0.15 0.21 -0.04 3.23 3.54 1ulyA1 TRP 167 HB3 -0.01 -0.04 -0.01 -0.04 3.23 3.13 1ulyA1 TRP 167 HD1 0.04 0.22 -0.00 -0.04 7.22 7.44 1ulyA1 TRP 167 HE1 0.02 -0.03 -0.02 -0.04 10.20 10.13 1ulyA1 TRP 167 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.53 1ulyA1 TRP 167 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1ulyA1 TRP 167 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 1ulyA1 TRP 167 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 1ulyA1 LEU 168 H 0.16 0.67 -0.05 -0.55 8.37 8.61 1ulyA1 LEU 168 HA 0.07 0.01 0.41 -0.75 4.35 4.08 1ulyA1 LEU 168 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 1ulyA1 LEU 168 HB3 0.01 -0.04 0.00 -0.04 1.64 1.56 1ulyA1 LEU 168 HG 0.08 0.16 0.04 -0.04 1.64 1.87 1ulyA1 LEU 168 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.82 1ulyA1 LEU 168 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 1ulyA1 SER 169 H -0.01 0.66 -0.28 -0.55 8.46 8.28 1ulyA1 SER 169 HA -0.07 0.00 0.40 -0.75 4.49 4.07 1ulyA1 SER 169 HB2 -0.09 0.02 0.04 -0.04 3.95 3.87 1ulyA1 SER 169 HB3 -0.09 0.13 0.18 -0.04 3.93 4.11 1ulyA1 THR 170 H -0.05 0.64 -0.11 -0.55 8.28 8.21 1ulyA1 THR 170 HA -0.13 -0.02 0.44 -0.75 4.39 3.92 1ulyA1 THR 170 HB -0.03 0.10 0.19 -0.04 4.32 4.54 1ulyA1 THR 170 HG23 -0.05 -0.02 -0.11 -0.04 1.22 0.99 1ulyA1 ALA 171 H 0.04 0.66 -0.13 -0.55 8.40 8.43 1ulyA1 ALA 171 HA 0.04 -0.00 0.37 -0.75 4.34 4.00 1ulyA1 ALA 171 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1ulyA1 GLU 172 H -0.04 0.33 -0.51 -0.55 8.60 7.83 1ulyA1 GLU 172 HA -0.05 0.02 0.43 -0.75 4.29 3.94 1ulyA1 GLU 172 HB2 -0.08 0.17 0.25 -0.04 2.09 2.39 1ulyA1 GLU 172 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 1ulyA1 GLU 172 HG2 -0.05 0.01 0.03 -0.04 2.34 2.28 1ulyA1 GLU 172 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.27 1ulyA1 LEU 173 H -0.17 0.56 0.04 -0.55 8.37 8.25 1ulyA1 LEU 173 HA -0.27 -0.05 0.38 -0.75 4.35 3.66 1ulyA1 LEU 173 HB2 -0.40 0.15 0.13 -0.04 1.64 1.47 1ulyA1 LEU 173 HB3 -1.40 -0.07 0.01 -0.04 1.64 0.15 1ulyA1 LEU 173 HG -0.31 0.17 0.09 -0.04 1.64 1.54 1ulyA1 LEU 173 HD13 -0.47 -0.02 -0.04 -0.04 0.93 0.36 1ulyA1 LEU 173 HD23 -0.53 -0.01 -0.22 -0.04 0.89 0.08 1ulyA1 ALA 174 H -0.06 0.47 -0.52 -0.55 8.40 7.75 1ulyA1 ALA 174 HA 0.08 -0.01 0.34 -0.75 4.34 4.00 1ulyA1 ALA 174 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 1ulyA1 ARG 175 H -0.02 0.62 -0.37 -0.55 8.46 8.14 1ulyA1 ARG 175 HA 0.01 0.09 0.71 -0.75 4.34 4.40 1ulyA1 ARG 175 HB2 -0.02 0.18 0.15 -0.04 1.90 2.17 1ulyA1 ARG 175 HB3 -0.01 -0.11 0.15 -0.04 1.80 1.79 1ulyA1 ARG 175 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1ulyA1 ARG 175 HG3 -0.01 0.18 0.01 -0.04 1.67 1.82 1ulyA1 ARG 175 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 1ulyA1 ARG 175 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1ulyA1 ASP 176 H 0.02 0.54 -0.36 -0.55 8.40 8.06 1ulyA1 ASP 176 HA 0.02 0.09 0.83 -0.75 4.63 4.82 1ulyA1 ASP 176 HB2 -0.01 0.08 0.08 -0.04 2.71 2.82 1ulyA1 ASP 176 HB3 0.05 0.23 0.32 -0.04 2.70 3.26 1ulyA1 GLU 177 H 0.02 0.28 0.14 -0.55 8.60 8.50 1ulyA1 GLU 177 HA 0.03 0.11 0.36 -0.75 4.29 4.04 1ulyA1 GLU 177 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1ulyA1 GLU 177 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 1ulyA1 GLU 177 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1ulyA1 GLU 177 HG3 0.01 0.09 0.06 -0.04 2.34 2.46 1ulyA1 GLU 178 H 0.03 0.10 -0.18 -0.55 8.60 8.01 1ulyA1 GLU 178 HA 0.01 0.09 0.44 -0.75 4.29 4.08 1ulyA1 GLU 178 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 1ulyA1 GLU 178 HB3 0.04 -0.01 0.06 -0.04 1.99 2.05 1ulyA1 GLU 178 HG2 0.01 0.01 -0.13 -0.04 2.34 2.20 1ulyA1 GLU 178 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1ulyA1 TYR 179 H 0.14 0.13 -0.22 -0.55 8.29 7.78 1ulyA1 TYR 179 HA -0.03 0.04 0.41 -0.75 4.56 4.22 1ulyA1 TYR 179 HB2 -0.03 -0.09 0.15 -0.04 3.06 3.04 1ulyA1 TYR 179 HB3 -0.02 0.39 0.23 -0.04 2.98 3.53 1ulyA1 TYR 179 HD2 -0.03 0.05 -0.14 -0.04 7.15 6.98 1ulyA1 TYR 179 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1ulyA1 LEU 180 H 0.09 0.51 -0.06 -0.55 8.37 8.36 1ulyA1 LEU 180 HA -0.08 0.04 0.39 -0.75 4.35 3.94 1ulyA1 LEU 180 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1ulyA1 LEU 180 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 1ulyA1 LEU 180 HG 0.10 0.19 -0.08 -0.04 1.64 1.80 1ulyA1 LEU 180 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 1ulyA1 LEU 180 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.92 1ulyA1 GLU 181 H -0.04 0.54 -0.22 -0.55 8.60 8.33 1ulyA1 GLU 181 HA -0.05 0.01 0.45 -0.75 4.29 3.94 1ulyA1 GLU 181 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.14 1ulyA1 GLU 181 HB3 -0.03 0.14 0.21 -0.04 1.99 2.27 1ulyA1 GLU 181 HG2 -0.04 0.01 -0.22 -0.04 2.34 2.05 1ulyA1 GLU 181 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 1ulyA1 LEU 182 H -0.12 0.55 -0.09 -0.55 8.37 8.16 1ulyA1 LEU 182 HA -0.10 -0.03 0.48 -0.75 4.35 3.95 1ulyA1 LEU 182 HB2 -0.26 0.12 0.24 -0.04 1.64 1.70 1ulyA1 LEU 182 HB3 -0.15 0.04 0.08 -0.04 1.64 1.57 1ulyA1 LEU 182 HG -0.05 0.18 0.09 -0.04 1.64 1.81 1ulyA1 LEU 182 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.85 1ulyA1 LEU 182 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.85 1ulyA1 LEU 183 H -0.35 0.69 -0.12 -0.55 8.37 8.04 1ulyA1 LEU 183 HA -0.25 0.01 0.41 -0.75 4.35 3.77 1ulyA1 LEU 183 HB2 -0.57 0.00 0.07 -0.04 1.64 1.11 1ulyA1 LEU 183 HB3 -0.23 0.15 0.17 -0.04 1.64 1.70 1ulyA1 LEU 183 HG -0.10 -0.01 -0.19 -0.04 1.64 1.29 1ulyA1 LEU 183 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.80 1ulyA1 LEU 183 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1ulyA1 LYS 184 H -0.11 0.47 -0.20 -0.55 8.42 8.02 1ulyA1 LYS 184 HA -0.07 0.05 0.52 -0.75 4.32 4.07 1ulyA1 LYS 184 HB2 -0.05 0.09 0.15 -0.04 1.87 2.02 1ulyA1 LYS 184 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.68 1ulyA1 LYS 184 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 1ulyA1 LYS 184 HG3 -0.06 0.23 0.07 -0.04 1.46 1.66 1ulyA1 LYS 184 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1ulyA1 LYS 184 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1ulyA1 LYS 184 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1ulyA1 LYS 184 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1ulyA1 ARG 185 H -0.08 0.51 -0.12 -0.55 8.46 8.22 1ulyA1 ARG 185 HA -0.04 0.01 0.46 -0.75 4.34 4.01 1ulyA1 ARG 185 HB2 -0.07 0.18 0.24 -0.04 1.90 2.21 1ulyA1 ARG 185 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 1ulyA1 ARG 185 HG2 -0.03 -0.00 0.04 -0.04 1.67 1.64 1ulyA1 ARG 185 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.60 1ulyA1 ARG 185 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 1ulyA1 ARG 185 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1ulyA1 LEU 186 H -0.10 0.53 -0.16 -0.55 8.37 8.09 1ulyA1 LEU 186 HA -0.12 -0.04 0.38 -0.75 4.35 3.82 1ulyA1 LEU 186 HB2 -0.12 0.06 0.13 -0.04 1.64 1.67 1ulyA1 LEU 186 HB3 -0.12 0.20 0.14 -0.04 1.64 1.83 1ulyA1 LEU 186 HG -0.15 -0.01 -0.16 -0.04 1.64 1.28 1ulyA1 LEU 186 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.72 1ulyA1 LEU 186 HD23 -0.10 0.00 -0.03 -0.04 0.89 0.72 1ulyA1 GLY 187 H -0.08 0.35 -0.31 -0.55 8.43 7.84 1ulyA1 GLY 187 HA2 -0.07 0.04 0.36 -0.51 4.01 3.83 1ulyA1 GLY 187 HA3 -0.05 0.02 0.29 -0.51 4.01 3.75 1ulyA1 SER 188 H -0.05 0.31 -0.50 -0.55 8.46 7.67 1ulyA1 SER 188 HA -0.02 0.07 0.59 -0.75 4.49 4.38 1ulyA1 SER 188 HB2 -0.03 0.08 0.17 -0.04 3.95 4.13 1ulyA1 SER 188 HB3 -0.01 -0.10 0.03 -0.04 3.93 3.81 1ulyA1 ILE 189 H -0.06 0.58 0.06 -0.55 8.25 8.28 1ulyA1 ILE 189 HA 0.00 0.00 0.50 -0.75 4.18 3.93 1ulyA1 ILE 189 HB -0.11 0.08 0.12 -0.04 1.89 1.94 1ulyA1 ILE 189 HG12 0.00 -0.10 0.01 -0.04 1.49 1.37 1ulyA1 ILE 189 HG13 -0.03 0.12 0.02 -0.04 1.21 1.28 1ulyA1 ILE 189 HG23 -0.16 -0.05 -0.18 -0.04 0.93 0.51 1ulyA1 ILE 189 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.63 1ulyA1 LEU 190 H -0.12 0.66 -0.09 -0.55 8.37 8.28 1ulyA1 LEU 190 HA -0.10 0.07 0.87 -0.75 4.35 4.43 1ulyA1 LEU 190 HB2 -0.29 0.12 0.12 -0.04 1.64 1.55 1ulyA1 LEU 190 HB3 -0.31 0.00 0.08 -0.04 1.64 1.37 1ulyA1 LEU 190 HG -0.72 -0.06 -0.12 -0.04 1.64 0.70 1ulyA1 LEU 190 HD13 -0.89 -0.00 -0.05 -0.04 0.93 -0.06 1ulyA1 LEU 190 HD23 -0.96 -0.01 -0.09 -0.04 0.89 -0.21 1ulyA1 LYS 191 H 0.20 0.18 -0.01 -0.55 8.42 8.24 1ulyA1 LYS 191 HA 0.20 0.17 0.51 -0.75 4.32 4.45 1ulyA1 LYS 191 HB2 0.05 0.04 -0.05 -0.04 1.87 1.86 1ulyA1 LYS 191 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 1ulyA1 LYS 191 HG2 0.02 -0.10 -0.03 -0.04 1.46 1.31 1ulyA1 LYS 191 HG3 0.03 0.27 -0.16 -0.04 1.46 1.56 1ulyA1 LYS 191 HD2 -0.01 0.59 -0.02 -0.04 1.69 2.21 1ulyA1 LYS 191 HD3 0.02 -0.11 -0.71 -0.04 1.68 0.83 1ulyA1 LYS 191 HE2 0.01 0.17 0.10 -0.04 2.99 3.23 1ulyA1 LYS 191 HE3 0.02 -0.11 -0.02 -0.04 2.99 2.83