============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 0.413 8.588 -22.825 -99.200 -91.000 TYR 28 0.840 5.112 7.011 -20.360 -99.200 -91.000 HIS 37 0.900 11.417 5.130 -24.762 -99.200 -91.000 PHE 43 1.000 24.411 3.102 -24.993 -99.200 -91.000 HIS 46 0.900 14.085 7.481 -25.987 -99.200 -91.000 HIS 56 0.900 24.444 -9.829 -15.517 -99.200 -91.000 HIS 65 0.900 26.029 8.062 -11.079 -99.200 -91.000 TYR 73 0.840 11.199 1.652 -5.708 -99.200 -91.000 HIS 91 0.900 15.831 9.846 -9.557 -99.200 -91.000 HIS 94 0.900 12.066 12.222 -9.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2junA16 ALA 114 HA -0.02 -0.03 0.10 -0.75 4.34 3.64 2junA16 ALA 114 HB3 -0.01 0.00 0.06 -0.04 1.41 1.41 2junA16 GLU 115 H 0.00 0.12 0.11 -0.55 8.60 8.28 2junA16 GLU 115 HA 0.01 0.17 0.84 -0.75 4.29 4.56 2junA16 GLU 115 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 2junA16 GLU 115 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 2junA16 GLU 115 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2junA16 GLU 115 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2junA16 LYS 116 H 0.02 -0.07 0.08 -0.55 8.42 7.90 2junA16 LYS 116 HA 0.06 -0.02 0.33 -0.75 4.32 3.93 2junA16 LYS 116 HB2 0.03 0.16 -0.49 -0.04 1.87 1.52 2junA16 LYS 116 HB3 0.05 0.07 0.13 -0.04 1.79 2.00 2junA16 LYS 116 HG2 0.10 0.02 0.05 -0.04 1.46 1.59 2junA16 LYS 116 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.31 2junA16 LYS 116 HD2 0.00 0.00 -0.17 -0.04 1.69 1.48 2junA16 LYS 116 HD3 0.03 0.03 -0.09 -0.04 1.68 1.61 2junA16 LYS 116 HE2 0.08 0.07 0.00 -0.04 2.99 3.11 2junA16 LYS 116 HE3 -0.05 -0.04 -0.05 -0.04 2.99 2.82 2junA16 VAL 117 H 0.05 0.15 0.17 -0.55 8.24 8.06 2junA16 VAL 117 HA 0.02 0.13 0.75 -0.75 4.13 4.28 2junA16 VAL 117 HB 0.02 0.02 0.01 -0.04 2.12 2.12 2junA16 VAL 117 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 2junA16 VAL 117 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 2junA16 LEU 118 H 0.03 0.16 0.17 -0.55 8.37 8.19 2junA16 LEU 118 HA 0.04 0.07 1.00 -0.75 4.35 4.70 2junA16 LEU 118 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 2junA16 LEU 118 HB3 0.03 0.05 -0.09 -0.04 1.64 1.59 2junA16 LEU 118 HG 0.02 0.09 -0.22 -0.04 1.64 1.49 2junA16 LEU 118 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2junA16 LEU 118 HD23 0.02 -0.02 -0.23 -0.04 0.89 0.61 2junA16 CYS 119 H 0.05 0.55 0.22 -0.55 8.50 8.77 2junA16 CYS 119 HA 0.12 0.11 0.36 -0.75 4.58 4.42 2junA16 CYS 119 HB2 0.07 -0.02 -0.27 -0.04 2.97 2.71 2junA16 CYS 119 HB3 0.05 -0.05 0.09 -0.04 2.97 3.02 2junA16 GLN 120 H 0.14 0.31 0.38 -0.55 8.47 8.75 2junA16 GLN 120 HA 0.07 0.09 0.44 -0.75 4.36 4.21 2junA16 GLN 120 HB2 0.08 0.06 0.20 -0.04 2.15 2.45 2junA16 GLN 120 HB3 0.16 0.00 0.17 -0.04 2.02 2.31 2junA16 GLN 120 HG2 0.17 0.00 -0.07 -0.04 2.40 2.47 2junA16 GLN 120 HG3 0.08 -0.00 0.14 -0.04 2.39 2.57 2junA16 GLN 120 HE21 0.06 -0.00 0.05 -0.04 6.97 7.03 2junA16 GLN 120 HE22 0.05 0.00 0.03 -0.04 7.69 7.74 2junA16 PHE 121 H 0.28 -0.02 -0.36 -0.55 8.34 7.69 2junA16 PHE 121 HA -0.02 0.28 0.79 -0.75 4.62 4.92 2junA16 PHE 121 HB2 0.12 -0.00 0.03 -0.04 3.15 3.26 2junA16 PHE 121 HB3 -0.40 -0.09 0.14 -0.04 3.06 2.68 2junA16 PHE 121 HD2 -0.15 -0.02 -0.01 -0.04 7.28 7.05 2junA16 PHE 121 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.29 2junA16 PHE 121 HZ -0.02 0.01 -0.02 -0.04 7.32 7.26 2junA16 CYS 122 H -0.00 0.41 -0.39 -0.55 8.50 7.96 2junA16 CYS 122 HA -0.06 0.16 0.93 -0.75 4.58 4.86 2junA16 CYS 122 HB2 0.02 0.32 0.16 -0.04 2.97 3.42 2junA16 CYS 122 HB3 -0.01 -0.13 0.11 -0.04 2.97 2.89 2junA16 ASP 123 H -0.07 0.15 0.05 -0.55 8.40 7.98 2junA16 ASP 123 HA -0.07 0.22 0.79 -0.75 4.63 4.82 2junA16 ASP 123 HB2 -0.14 0.00 -0.15 -0.04 2.71 2.38 2junA16 ASP 123 HB3 -0.08 0.02 0.13 -0.04 2.70 2.73 2junA16 GLN 124 H -0.03 -0.04 -0.17 -0.55 8.47 7.68 2junA16 GLN 124 HA -0.02 0.18 0.70 -0.75 4.36 4.46 2junA16 GLN 124 HB2 -0.01 -0.15 0.15 -0.04 2.15 2.09 2junA16 GLN 124 HB3 -0.01 0.19 -0.07 -0.04 2.02 2.08 2junA16 GLN 124 HG2 -0.01 0.08 -0.01 -0.04 2.40 2.41 2junA16 GLN 124 HG3 -0.02 -0.12 -0.09 -0.04 2.39 2.12 2junA16 GLN 124 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.94 2junA16 GLN 124 HE22 -0.00 -0.10 0.02 -0.04 7.69 7.57 2junA16 ASP 125 H -0.02 -0.14 -0.59 -0.55 8.40 7.10 2junA16 ASP 125 HA -0.01 -0.14 0.27 -0.75 4.63 3.99 2junA16 ASP 125 HB2 -0.02 -0.06 -0.34 -0.04 2.71 2.25 2junA16 ASP 125 HB3 -0.02 0.23 0.21 -0.04 2.70 3.08 2junA16 PRO 126 HA -0.01 0.02 0.35 -0.51 4.44 4.29 2junA16 PRO 126 HB2 -0.00 0.15 0.01 -0.04 2.28 2.40 2junA16 PRO 126 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2junA16 PRO 126 HG2 -0.00 0.03 0.01 -0.04 2.03 2.03 2junA16 PRO 126 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2junA16 PRO 126 HD2 -0.01 0.13 0.25 -0.04 3.68 4.01 2junA16 PRO 126 HD3 -0.01 0.08 0.19 -0.04 3.65 3.87 2junA16 ALA 127 H -0.00 0.16 0.13 -0.55 8.40 8.14 2junA16 ALA 127 HA -0.01 -0.09 0.57 -0.75 4.34 4.06 2junA16 ALA 127 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2junA16 GLN 128 H 0.01 0.01 0.19 -0.55 8.47 8.13 2junA16 GLN 128 HA 0.01 0.31 0.83 -0.75 4.36 4.76 2junA16 GLN 128 HB2 0.01 -0.05 0.12 -0.04 2.15 2.19 2junA16 GLN 128 HB3 0.02 -0.02 0.07 -0.04 2.02 2.06 2junA16 GLN 128 HG2 0.01 -0.01 0.17 -0.04 2.40 2.53 2junA16 GLN 128 HG3 0.01 0.12 0.02 -0.04 2.39 2.49 2junA16 GLN 128 HE21 0.01 0.08 0.08 -0.04 6.97 7.10 2junA16 GLN 128 HE22 0.01 -0.03 0.06 -0.04 7.69 7.69 2junA16 ASP 129 H 0.02 0.17 0.20 -0.55 8.40 8.24 2junA16 ASP 129 HA 0.03 0.07 1.05 -0.75 4.63 5.03 2junA16 ASP 129 HB2 0.03 0.26 0.06 -0.04 2.71 3.03 2junA16 ASP 129 HB3 0.02 0.02 0.01 -0.04 2.70 2.72 2junA16 ALA 130 H 0.05 0.38 0.04 -0.55 8.40 8.32 2junA16 ALA 130 HA 0.06 -0.17 0.27 -0.75 4.34 3.75 2junA16 ALA 130 HB3 0.05 0.02 -0.34 -0.04 1.41 1.09 2junA16 VAL 131 H 0.04 -0.10 0.41 -0.55 8.24 8.04 2junA16 VAL 131 HA 0.05 0.32 0.96 -0.75 4.13 4.70 2junA16 VAL 131 HB 0.04 0.03 0.14 -0.04 2.12 2.29 2junA16 VAL 131 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 2junA16 VAL 131 HG23 0.03 -0.06 0.06 -0.04 0.95 0.94 2junA16 LYS 132 H 0.03 0.05 0.27 -0.55 8.42 8.22 2junA16 LYS 132 HA 0.01 0.24 0.91 -0.75 4.32 4.73 2junA16 LYS 132 HB2 0.04 -0.12 -0.07 -0.04 1.87 1.67 2junA16 LYS 132 HB3 0.04 -0.03 -0.07 -0.04 1.79 1.69 2junA16 LYS 132 HG2 0.03 0.08 0.09 -0.04 1.46 1.61 2junA16 LYS 132 HG3 0.03 -0.02 -0.12 -0.04 1.46 1.30 2junA16 LYS 132 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2junA16 LYS 132 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 2junA16 LYS 132 HE2 0.03 0.08 0.02 -0.04 2.99 3.08 2junA16 LYS 132 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 2junA16 THR 133 H 0.02 0.22 0.14 -0.55 8.28 8.10 2junA16 THR 133 HA -0.06 0.04 0.80 -0.75 4.39 4.41 2junA16 THR 133 HB 0.00 -0.12 -0.05 -0.04 4.32 4.12 2junA16 THR 133 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.86 2junA16 CYS 134 H -0.05 0.39 0.22 -0.55 8.50 8.51 2junA16 CYS 134 HA 0.09 0.10 0.91 -0.75 4.58 4.93 2junA16 CYS 134 HB2 0.25 0.09 -0.00 -0.04 2.97 3.27 2junA16 CYS 134 HB3 0.14 0.02 0.14 -0.04 2.97 3.22 2junA16 VAL 135 H 0.05 0.24 0.33 -0.55 8.24 8.31 2junA16 VAL 135 HA 0.00 0.13 0.49 -0.75 4.13 4.00 2junA16 VAL 135 HB -0.00 0.07 0.00 -0.04 2.12 2.14 2junA16 VAL 135 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.92 2junA16 VAL 135 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 2junA16 THR 136 H 0.03 0.26 0.06 -0.55 8.28 8.09 2junA16 THR 136 HA -0.02 0.13 0.45 -0.75 4.39 4.19 2junA16 THR 136 HB -0.06 0.00 0.03 -0.04 4.32 4.25 2junA16 THR 136 HG23 -0.10 0.02 0.07 -0.04 1.22 1.17 2junA16 CYS 137 H 0.06 -0.03 -0.54 -0.55 8.50 7.45 2junA16 CYS 137 HA 0.05 0.23 0.70 -0.75 4.58 4.81 2junA16 CYS 137 HB2 0.08 -0.06 0.04 -0.04 2.97 2.99 2junA16 CYS 137 HB3 0.04 0.02 -0.02 -0.04 2.97 2.97 2junA16 GLU 138 H -0.01 0.05 -0.27 -0.55 8.60 7.83 2junA16 GLU 138 HA -0.03 -0.00 0.32 -0.75 4.29 3.82 2junA16 GLU 138 HB2 -0.02 0.03 -0.32 -0.04 2.09 1.74 2junA16 GLU 138 HB3 -0.03 0.14 0.20 -0.04 1.99 2.26 2junA16 GLU 138 HG2 -0.02 -0.05 0.14 -0.04 2.34 2.37 2junA16 GLU 138 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 2junA16 VAL 139 H -0.13 0.22 -0.07 -0.55 8.24 7.71 2junA16 VAL 139 HA -0.21 0.18 0.76 -0.75 4.13 4.11 2junA16 VAL 139 HB -0.67 -0.09 -0.16 -0.04 2.12 1.16 2junA16 VAL 139 HG13 -0.49 0.02 -0.01 -0.04 0.97 0.45 2junA16 VAL 139 HG23 -0.12 0.11 -0.38 -0.04 0.95 0.52 2junA16 SER 140 H -0.32 0.21 0.14 -0.55 8.46 7.94 2junA16 SER 140 HA -0.21 0.10 1.11 -0.75 4.49 4.72 2junA16 SER 140 HB2 -0.12 0.03 0.08 -0.04 3.95 3.89 2junA16 SER 140 HB3 -0.08 -0.07 0.16 -0.04 3.93 3.89 2junA16 TYR 141 H -0.08 0.35 0.23 -0.55 8.29 8.24 2junA16 TYR 141 HA 0.01 0.09 0.87 -0.75 4.56 4.78 2junA16 TYR 141 HB2 -0.07 0.06 -0.08 -0.04 3.06 2.93 2junA16 TYR 141 HB3 -0.02 -0.17 0.10 -0.04 2.98 2.85 2junA16 TYR 141 HD2 -0.08 0.01 -0.05 -0.04 7.15 6.99 2junA16 TYR 141 HE2 -0.16 0.03 -0.08 -0.04 6.85 6.59 2junA16 CYS 142 H 0.14 0.06 0.12 -0.55 8.50 8.28 2junA16 CYS 142 HA 0.06 0.00 1.03 -0.75 4.58 4.92 2junA16 CYS 142 HB2 0.04 0.16 0.25 -0.04 2.97 3.38 2junA16 CYS 142 HB3 0.06 0.02 -0.28 -0.04 2.97 2.73 2junA16 ASP 143 H 0.03 0.26 0.24 -0.55 8.40 8.38 2junA16 ASP 143 HA 0.03 0.16 0.40 -0.75 4.63 4.46 2junA16 ASP 143 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 2junA16 ASP 143 HB3 0.02 -0.02 0.13 -0.04 2.70 2.78 2junA16 GLU 144 H 0.02 0.02 -0.16 -0.55 8.60 7.93 2junA16 GLU 144 HA 0.00 0.18 0.38 -0.75 4.29 4.10 2junA16 GLU 144 HB2 0.00 -0.06 0.13 -0.04 2.09 2.12 2junA16 GLU 144 HB3 -0.01 0.00 0.03 -0.04 1.99 1.98 2junA16 GLU 144 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 2junA16 GLU 144 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 2junA16 CYS 145 H -0.01 0.01 -0.08 -0.55 8.50 7.87 2junA16 CYS 145 HA -0.05 0.13 0.37 -0.75 4.58 4.27 2junA16 CYS 145 HB2 -0.09 -0.07 0.06 -0.04 2.97 2.82 2junA16 CYS 145 HB3 -0.22 0.10 0.05 -0.04 2.97 2.86 2junA16 LEU 146 H 0.00 0.37 -0.42 -0.55 8.37 7.77 2junA16 LEU 146 HA -0.11 -0.05 0.29 -0.75 4.35 3.73 2junA16 LEU 146 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.54 2junA16 LEU 146 HB3 0.02 0.08 0.14 -0.04 1.64 1.84 2junA16 LEU 146 HG 0.05 0.17 -0.13 -0.04 1.64 1.69 2junA16 LEU 146 HD13 0.06 -0.04 -0.11 -0.04 0.93 0.79 2junA16 LEU 146 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2junA16 LYS 147 H -0.00 0.41 -0.35 -0.55 8.42 7.92 2junA16 LYS 147 HA 0.02 0.31 0.46 -0.75 4.32 4.36 2junA16 LYS 147 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 2junA16 LYS 147 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 2junA16 LYS 147 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 2junA16 LYS 147 HG3 0.02 0.03 0.07 -0.04 1.46 1.53 2junA16 LYS 147 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 2junA16 LYS 147 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2junA16 LYS 147 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2junA16 LYS 147 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2junA16 ALA 148 H -0.03 0.19 -0.41 -0.55 8.40 7.60 2junA16 ALA 148 HA -0.01 0.07 0.53 -0.75 4.34 4.19 2junA16 ALA 148 HB3 -0.03 -0.03 0.09 -0.04 1.41 1.40 2junA16 THR 149 H -0.08 0.61 0.09 -0.55 8.28 8.35 2junA16 THR 149 HA 0.00 0.08 0.54 -0.75 4.39 4.26 2junA16 THR 149 HB -0.10 -0.06 0.04 -0.04 4.32 4.15 2junA16 THR 149 HG23 -0.51 -0.03 -0.05 -0.04 1.22 0.59 2junA16 HIS 150 H -0.03 0.28 -0.21 -0.55 8.41 7.90 2junA16 HIS 150 HA -0.14 0.16 0.87 -0.75 4.63 4.77 2junA16 HIS 150 HB2 -0.03 0.14 0.21 -0.04 3.26 3.54 2junA16 HIS 150 HB3 -0.06 -0.04 -0.02 -0.04 3.20 3.04 2junA16 HIS 150 HD2 0.03 -0.07 -0.12 -0.04 6.97 6.77 2junA16 HIS 150 HE1 -0.22 0.01 -0.14 -0.04 7.75 7.36 2junA16 PRO 151 HA 0.03 0.14 0.47 -0.51 4.44 4.56 2junA16 PRO 151 HB2 0.02 -0.07 0.01 -0.04 2.28 2.20 2junA16 PRO 151 HB3 0.02 0.06 0.08 -0.04 2.02 2.15 2junA16 PRO 151 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 2junA16 PRO 151 HG3 0.02 -0.00 0.02 -0.04 2.03 2.02 2junA16 PRO 151 HD2 0.01 0.06 0.15 -0.04 3.68 3.85 2junA16 PRO 151 HD3 0.03 0.24 -0.36 -0.04 3.65 3.52 2junA16 ASN 152 H 0.02 0.04 0.17 -0.55 8.53 8.22 2junA16 ASN 152 HA 0.02 -0.03 0.35 -0.75 4.76 4.35 2junA16 ASN 152 HB2 0.03 0.03 -0.42 -0.04 2.88 2.48 2junA16 ASN 152 HB3 0.04 0.05 0.14 -0.04 2.79 2.98 2junA16 ASN 152 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 2junA16 ASN 152 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2junA16 LYS 153 H 0.03 0.00 0.15 -0.55 8.42 8.05 2junA16 LYS 153 HA 0.03 0.18 0.61 -0.75 4.32 4.39 2junA16 LYS 153 HB2 0.01 -0.06 -0.16 -0.04 1.87 1.62 2junA16 LYS 153 HB3 0.01 0.00 -0.07 -0.04 1.79 1.69 2junA16 LYS 153 HG2 0.02 -0.03 0.08 -0.04 1.46 1.49 2junA16 LYS 153 HG3 0.02 0.23 0.03 -0.04 1.46 1.71 2junA16 LYS 153 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2junA16 LYS 153 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2junA16 LYS 153 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 2junA16 LYS 153 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2junA16 LYS 154 H 0.02 0.16 0.17 -0.55 8.42 8.22 2junA16 LYS 154 HA 0.02 -0.10 -0.09 -0.75 4.32 3.40 2junA16 LYS 154 HB2 -0.04 -0.16 0.22 -0.04 1.87 1.84 2junA16 LYS 154 HB3 -0.02 0.18 -0.41 -0.04 1.79 1.50 2junA16 LYS 154 HG2 0.01 0.07 -0.36 -0.04 1.46 1.14 2junA16 LYS 154 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 2junA16 LYS 154 HD2 0.01 -0.15 -0.09 -0.04 1.69 1.41 2junA16 LYS 154 HD3 0.01 0.03 -0.19 -0.04 1.68 1.49 2junA16 LYS 154 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2junA16 LYS 154 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 2junA16 PRO 155 HA -0.00 0.02 0.38 -0.51 4.44 4.33 2junA16 PRO 155 HB2 0.14 0.05 -0.03 -0.04 2.28 2.39 2junA16 PRO 155 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 2junA16 PRO 155 HG2 0.08 0.06 0.10 -0.04 2.03 2.23 2junA16 PRO 155 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 2junA16 PRO 155 HD2 0.04 0.13 0.31 -0.04 3.68 4.12 2junA16 PRO 155 HD3 0.03 0.08 0.21 -0.04 3.65 3.92 2junA16 PHE 156 H -0.13 0.13 0.15 -0.55 8.34 7.93 2junA16 PHE 156 HA 0.01 0.01 0.40 -0.75 4.62 4.28 2junA16 PHE 156 HB2 0.00 0.07 -0.35 -0.04 3.15 2.83 2junA16 PHE 156 HB3 0.00 0.03 0.11 -0.04 3.06 3.15 2junA16 PHE 156 HD2 -0.00 -0.01 -0.07 -0.04 7.28 7.15 2junA16 PHE 156 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 2junA16 PHE 156 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2junA16 THR 157 H 0.06 0.23 -0.05 -0.55 8.28 7.97 2junA16 THR 157 HA 0.06 -0.01 0.06 -0.75 4.39 3.74 2junA16 THR 157 HB 0.05 -0.08 -0.22 -0.04 4.32 4.02 2junA16 THR 157 HG23 0.07 -0.05 0.02 -0.04 1.22 1.22 2junA16 GLY 158 H 0.18 -0.07 -0.68 -0.55 8.43 7.31 2junA16 GLY 158 HA2 0.08 0.01 0.21 -0.51 4.01 3.81 2junA16 GLY 158 HA3 0.08 0.27 0.83 -0.51 4.01 4.69 2junA16 HIS 159 H 0.12 0.13 -0.15 -0.55 8.41 7.97 2junA16 HIS 159 HA -0.07 0.21 0.90 -0.75 4.63 4.92 2junA16 HIS 159 HB2 -0.38 0.08 -0.09 -0.04 3.26 2.83 2junA16 HIS 159 HB3 -0.20 -0.06 -0.13 -0.04 3.20 2.77 2junA16 HIS 159 HD2 -0.17 0.07 -0.40 -0.04 6.97 6.43 2junA16 HIS 159 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65 2junA16 ARG 160 H -0.06 0.17 0.14 -0.55 8.46 8.15 2junA16 ARG 160 HA 0.06 0.17 0.87 -0.75 4.34 4.70 2junA16 ARG 160 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 2junA16 ARG 160 HB3 0.03 0.03 0.04 -0.04 1.80 1.86 2junA16 ARG 160 HG2 0.11 0.03 -0.04 -0.04 1.67 1.73 2junA16 ARG 160 HG3 0.03 -0.01 -0.14 -0.04 1.67 1.51 2junA16 ARG 160 HD2 0.00 0.05 -0.03 -0.04 3.22 3.20 2junA16 ARG 160 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 2junA16 LEU 161 H 0.04 0.25 0.18 -0.55 8.37 8.30 2junA16 LEU 161 HA 0.06 -0.16 0.94 -0.75 4.35 4.43 2junA16 LEU 161 HB2 0.06 0.15 -0.05 -0.04 1.64 1.75 2junA16 LEU 161 HB3 0.07 0.23 0.23 -0.04 1.64 2.12 2junA16 LEU 161 HG 0.15 -0.02 -0.67 -0.04 1.64 1.05 2junA16 LEU 161 HD13 0.10 0.04 -0.23 -0.04 0.93 0.80 2junA16 LEU 161 HD23 0.20 0.02 -0.26 -0.04 0.89 0.80 2junA16 ILE 162 H 0.05 0.36 0.24 -0.55 8.25 8.35 2junA16 ILE 162 HA 0.03 0.00 0.81 -0.75 4.18 4.27 2junA16 ILE 162 HB 0.03 0.07 0.11 -0.04 1.89 2.06 2junA16 ILE 162 HG12 0.21 -0.03 -0.04 -0.04 1.49 1.59 2junA16 ILE 162 HG13 0.10 -0.09 -0.13 -0.04 1.21 1.04 2junA16 ILE 162 HG23 -0.01 -0.01 0.00 -0.04 0.93 0.87 2junA16 ILE 162 HD13 0.11 0.07 -0.06 -0.04 0.88 0.96 2junA16 GLU 163 H 0.01 -0.06 0.18 -0.55 8.60 8.18 2junA16 GLU 163 HA -0.00 0.12 0.36 -0.75 4.29 4.02 2junA16 GLU 163 HB2 0.00 -0.04 -0.07 -0.04 2.09 1.94 2junA16 GLU 163 HB3 0.01 0.14 0.12 -0.04 1.99 2.21 2junA16 GLU 163 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.08 2junA16 GLU 163 HG3 0.01 0.23 -0.01 -0.04 2.34 2.53 2junA16 PRO 164 HA -0.02 0.11 0.34 -0.51 4.44 4.37 2junA16 PRO 164 HB2 -0.10 0.04 0.05 -0.04 2.28 2.23 2junA16 PRO 164 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.97 2junA16 PRO 164 HG2 -0.06 0.11 0.01 -0.04 2.03 2.04 2junA16 PRO 164 HG3 -0.08 0.01 0.10 -0.04 2.03 2.01 2junA16 PRO 164 HD2 -0.02 0.15 -0.04 -0.04 3.68 3.73 2junA16 PRO 164 HD3 -0.02 0.03 0.04 -0.04 3.65 3.66 2junA16 ILE 165 H -0.01 0.01 -0.55 -0.55 8.25 7.15 2junA16 ILE 165 HA 0.00 0.23 0.90 -0.75 4.18 4.56 2junA16 ILE 165 HB 0.02 -0.10 0.19 -0.04 1.89 1.97 2junA16 ILE 165 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.40 2junA16 ILE 165 HG13 -0.03 -0.09 -0.17 -0.04 1.21 0.88 2junA16 ILE 165 HG23 0.11 0.03 0.01 -0.04 0.93 1.05 2junA16 ILE 165 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.83 2junA16 PRO 166 HA 0.01 0.02 0.41 -0.51 4.44 4.37 2junA16 PRO 166 HB2 0.00 -0.08 0.10 -0.04 2.28 2.26 2junA16 PRO 166 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2junA16 PRO 166 HG2 -0.01 -0.00 -0.06 -0.04 2.03 1.92 2junA16 PRO 166 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 2junA16 PRO 166 HD2 -0.01 0.17 0.08 -0.04 3.68 3.89 2junA16 PRO 166 HD3 0.00 0.16 -0.45 -0.04 3.65 3.33 2junA16 ASP 167 H 0.00 0.02 0.12 -0.55 8.40 8.00 2junA16 ASP 167 HA -0.01 -0.04 0.35 -0.75 4.63 4.18 2junA16 ASP 167 HB2 -0.04 -0.05 -0.36 -0.04 2.71 2.22 2junA16 ASP 167 HB3 -0.08 0.21 0.01 -0.04 2.70 2.80 2junA16 SER 168 H -0.02 0.08 0.13 -0.55 8.46 8.10 2junA16 SER 168 HA 0.02 0.03 0.56 -0.75 4.49 4.35 2junA16 SER 168 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2junA16 SER 168 HB3 0.01 0.08 -0.13 -0.04 3.93 3.85 2junA16 HIS 169 H 0.09 -0.09 0.09 -0.55 8.41 7.95 2junA16 HIS 169 HA -0.00 0.24 0.88 -0.75 4.63 4.99 2junA16 HIS 169 HB2 -0.00 0.12 -0.07 -0.04 3.26 3.26 2junA16 HIS 169 HB3 -0.00 -0.06 0.06 -0.04 3.20 3.15 2junA16 HIS 169 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.91 2junA16 HIS 169 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.69 2junA16 ILE 170 H 0.10 -0.00 0.19 -0.55 8.25 7.99 2junA16 ILE 170 HA 0.04 0.28 0.98 -0.75 4.18 4.73 2junA16 ILE 170 HB 0.01 -0.11 0.18 -0.04 1.89 1.92 2junA16 ILE 170 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 2junA16 ILE 170 HG13 -0.01 0.11 -0.48 -0.04 1.21 0.79 2junA16 ILE 170 HG23 0.00 0.02 -0.05 -0.04 0.93 0.85 2junA16 ILE 170 HD13 -0.11 0.01 -0.02 -0.04 0.88 0.72 2junA16 ARG 171 H 0.03 0.15 0.18 -0.55 8.46 8.27 2junA16 ARG 171 HA 0.02 0.16 0.59 -0.75 4.34 4.36 2junA16 ARG 171 HB2 0.01 -0.00 -0.24 -0.04 1.90 1.62 2junA16 ARG 171 HB3 0.01 0.00 0.15 -0.04 1.80 1.92 2junA16 ARG 171 HG2 0.01 -0.02 0.09 -0.04 1.67 1.70 2junA16 ARG 171 HG3 0.01 -0.01 0.15 -0.04 1.67 1.78 2junA16 ARG 171 HD2 0.01 0.19 0.06 -0.04 3.22 3.44 2junA16 ARG 171 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2junA16 GLY 172 H 0.03 -0.05 0.15 -0.55 8.43 8.02 2junA16 GLY 172 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 2junA16 GLY 172 HA3 0.02 0.27 0.87 -0.51 4.01 4.66 2junA16 LEU 173 H 0.03 0.13 0.20 -0.55 8.37 8.18 2junA16 LEU 173 HA 0.04 0.21 0.91 -0.75 4.35 4.76 2junA16 LEU 173 HB2 0.03 -0.09 0.04 -0.04 1.64 1.58 2junA16 LEU 173 HB3 0.03 0.23 0.14 -0.04 1.64 2.00 2junA16 LEU 173 HG 0.03 0.04 -0.14 -0.04 1.64 1.54 2junA16 LEU 173 HD13 0.03 -0.05 0.04 -0.04 0.93 0.91 2junA16 LEU 173 HD23 0.02 0.06 -0.03 -0.04 0.89 0.90 2junA16 MET 174 H 0.02 0.23 0.22 -0.55 8.47 8.40 2junA16 MET 174 HA 0.02 0.08 0.94 -0.75 4.52 4.81 2junA16 MET 174 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 2junA16 MET 174 HB3 0.01 0.15 -0.01 -0.04 2.03 2.14 2junA16 MET 174 HG2 0.03 0.08 0.07 -0.04 2.63 2.76 2junA16 MET 174 HG3 0.02 -0.01 -0.00 -0.04 2.56 2.53 2junA16 MET 174 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 2junA16 CYS 175 H 0.04 0.26 0.14 -0.55 8.50 8.39 2junA16 CYS 175 HA 0.03 0.12 0.56 -0.75 4.58 4.54 2junA16 CYS 175 HB2 0.13 0.20 0.13 -0.04 2.97 3.38 2junA16 CYS 175 HB3 0.13 -0.11 0.03 -0.04 2.97 2.98 2junA16 LEU 176 H -0.01 0.06 0.20 -0.55 8.37 8.07 2junA16 LEU 176 HA -0.05 0.15 0.48 -0.75 4.35 4.17 2junA16 LEU 176 HB2 -0.03 0.08 0.26 -0.04 1.64 1.92 2junA16 LEU 176 HB3 -0.10 -0.13 0.22 -0.04 1.64 1.59 2junA16 LEU 176 HG -0.06 0.04 -0.09 -0.04 1.64 1.49 2junA16 LEU 176 HD13 -0.01 0.06 0.10 -0.04 0.93 1.04 2junA16 LEU 176 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 2junA16 GLU 177 H -0.35 0.04 -0.08 -0.55 8.60 7.67 2junA16 GLU 177 HA -0.11 0.28 0.78 -0.75 4.29 4.49 2junA16 GLU 177 HB2 -0.12 0.03 -0.10 -0.04 2.09 1.85 2junA16 GLU 177 HB3 -0.27 -0.01 0.15 -0.04 1.99 1.81 2junA16 GLU 177 HG2 -0.06 -0.05 0.10 -0.04 2.34 2.29 2junA16 GLU 177 HG3 -0.04 0.07 0.06 -0.04 2.34 2.39 2junA16 HIS 178 H -0.06 0.27 -0.45 -0.55 8.41 7.63 2junA16 HIS 178 HA 0.00 0.17 0.81 -0.75 4.63 4.86 2junA16 HIS 178 HB2 -0.00 -0.08 0.14 -0.04 3.26 3.28 2junA16 HIS 178 HB3 -0.00 0.04 0.13 -0.04 3.20 3.32 2junA16 HIS 178 HD2 -0.00 -0.10 -0.05 -0.04 6.97 6.78 2junA16 HIS 178 HE1 0.01 0.08 -0.05 -0.04 7.75 7.74 2junA16 GLU 179 H 0.05 0.21 -0.03 -0.55 8.60 8.28 2junA16 GLU 179 HA 0.03 0.16 0.51 -0.75 4.29 4.23 2junA16 GLU 179 HB2 0.01 0.07 -0.01 -0.04 2.09 2.12 2junA16 GLU 179 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 2junA16 GLU 179 HG2 0.02 -0.02 0.04 -0.04 2.34 2.33 2junA16 GLU 179 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.27 2junA16 ASP 180 H 0.05 0.03 -0.04 -0.55 8.40 7.88 2junA16 ASP 180 HA 0.01 0.14 0.41 -0.75 4.63 4.45 2junA16 ASP 180 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 2junA16 ASP 180 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 2junA16 GLU 181 H 0.05 0.02 -0.69 -0.55 8.60 7.43 2junA16 GLU 181 HA -0.00 0.19 0.87 -0.75 4.29 4.59 2junA16 GLU 181 HB2 -0.04 -0.05 -0.11 -0.04 2.09 1.85 2junA16 GLU 181 HB3 -0.06 -0.10 0.02 -0.04 1.99 1.82 2junA16 GLU 181 HG2 -0.03 0.13 0.01 -0.04 2.34 2.42 2junA16 GLU 181 HG3 -0.06 -0.09 -0.02 -0.04 2.34 2.13 2junA16 LYS 182 H 0.01 0.15 0.06 -0.55 8.42 8.08 2junA16 LYS 182 HA 0.02 0.12 0.63 -0.75 4.32 4.34 2junA16 LYS 182 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2junA16 LYS 182 HB3 0.01 0.10 -0.03 -0.04 1.79 1.83 2junA16 LYS 182 HG2 0.02 0.14 0.10 -0.04 1.46 1.68 2junA16 LYS 182 HG3 0.01 0.00 -0.01 -0.04 1.46 1.43 2junA16 LYS 182 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 2junA16 LYS 182 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2junA16 LYS 182 HE2 0.01 0.06 -0.10 -0.04 2.99 2.92 2junA16 LYS 182 HE3 0.02 0.02 -0.10 -0.04 2.99 2.89 2junA16 VAL 183 H 0.02 0.31 0.18 -0.55 8.24 8.19 2junA16 VAL 183 HA -0.00 -0.14 0.49 -0.75 4.13 3.72 2junA16 VAL 183 HB 0.01 0.13 -0.06 -0.04 2.12 2.15 2junA16 VAL 183 HG13 0.01 -0.06 -0.34 -0.04 0.97 0.53 2junA16 VAL 183 HG23 0.02 0.02 0.07 -0.04 0.95 1.03 2junA16 ASN 184 H -0.00 -0.03 0.44 -0.55 8.53 8.39 2junA16 ASN 184 HA 0.01 0.26 0.89 -0.75 4.76 5.17 2junA16 ASN 184 HB2 -0.00 -0.12 0.12 -0.04 2.88 2.84 2junA16 ASN 184 HB3 0.00 0.05 0.21 -0.04 2.79 3.00 2junA16 ASN 184 HD21 -0.01 -0.09 0.02 -0.04 7.03 6.91 2junA16 ASN 184 HD22 -0.00 0.00 -0.06 -0.04 7.74 7.64 2junA16 MET 185 H 0.01 0.47 0.23 -0.55 8.47 8.63 2junA16 MET 185 HA 0.04 0.30 0.79 -0.75 4.52 4.90 2junA16 MET 185 HB2 -0.02 -0.20 -0.36 -0.04 2.15 1.53 2junA16 MET 185 HB3 -0.00 0.00 -0.12 -0.04 2.03 1.87 2junA16 MET 185 HG2 0.02 0.18 0.04 -0.04 2.63 2.84 2junA16 MET 185 HG3 0.01 0.13 -0.17 -0.04 2.56 2.49 2junA16 MET 185 HE3 0.01 0.02 -0.06 -0.04 2.10 2.03 2junA16 TYR 186 H 0.11 0.25 0.20 -0.55 8.29 8.30 2junA16 TYR 186 HA -0.02 0.14 0.98 -0.75 4.56 4.90 2junA16 TYR 186 HB2 -0.01 0.03 -0.19 -0.04 3.06 2.86 2junA16 TYR 186 HB3 -0.00 -0.05 0.02 -0.04 2.98 2.91 2junA16 TYR 186 HD2 -0.00 -0.10 -0.30 -0.04 7.15 6.72 2junA16 TYR 186 HE2 0.00 -0.04 -0.17 -0.04 6.85 6.61 2junA16 CYS 187 H -0.61 0.84 0.25 -0.55 8.50 8.43 2junA16 CYS 187 HA -0.01 0.20 0.85 -0.75 4.58 4.86 2junA16 CYS 187 HB2 -0.02 0.02 -0.15 -0.04 2.97 2.78 2junA16 CYS 187 HB3 -0.13 0.01 -0.04 -0.04 2.97 2.77 2junA16 VAL 188 H 0.01 0.41 0.21 -0.55 8.24 8.32 2junA16 VAL 188 HA 0.11 0.17 0.67 -0.75 4.13 4.33 2junA16 VAL 188 HB 0.02 0.00 0.23 -0.04 2.12 2.33 2junA16 VAL 188 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.90 2junA16 VAL 188 HG23 0.11 0.02 0.00 -0.04 0.95 1.05 2junA16 THR 189 H -0.09 0.09 0.11 -0.55 8.28 7.84 2junA16 THR 189 HA -0.09 0.13 0.35 -0.75 4.39 4.03 2junA16 THR 189 HB -0.49 -0.02 -0.06 -0.04 4.32 3.70 2junA16 THR 189 HG23 -0.18 0.03 0.01 -0.04 1.22 1.04 2junA16 ASP 190 H -0.12 -0.15 -0.80 -0.55 8.40 6.78 2junA16 ASP 190 HA -0.08 0.22 0.68 -0.75 4.63 4.69 2junA16 ASP 190 HB2 -0.05 -0.10 -0.17 -0.04 2.71 2.36 2junA16 ASP 190 HB3 -0.02 0.03 -0.16 -0.04 2.70 2.50 2junA16 ASP 191 H -0.13 -0.10 -0.40 -0.55 8.40 7.22 2junA16 ASP 191 HA 0.01 0.01 0.43 -0.75 4.63 4.33 2junA16 ASP 191 HB2 0.01 -0.08 -0.52 -0.04 2.71 2.08 2junA16 ASP 191 HB3 0.04 0.11 0.24 -0.04 2.70 3.06 2junA16 GLN 192 H -0.42 -0.02 -0.20 -0.55 8.47 7.28 2junA16 GLN 192 HA -0.11 0.28 0.87 -0.75 4.36 4.65 2junA16 GLN 192 HB2 -0.09 -0.05 -0.26 -0.04 2.15 1.70 2junA16 GLN 192 HB3 -0.10 0.01 -0.05 -0.04 2.02 1.85 2junA16 GLN 192 HG2 -0.01 0.21 0.20 -0.04 2.40 2.76 2junA16 GLN 192 HG3 -0.01 -0.09 0.06 -0.04 2.39 2.30 2junA16 GLN 192 HE21 0.01 -0.11 0.14 -0.04 6.97 6.97 2junA16 GLN 192 HE22 0.01 0.27 0.17 -0.04 7.69 8.10 2junA16 LEU 193 H -0.05 0.20 0.15 -0.55 8.37 8.12 2junA16 LEU 193 HA -0.04 0.16 0.91 -0.75 4.35 4.62 2junA16 LEU 193 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 2junA16 LEU 193 HB3 0.04 0.04 0.05 -0.04 1.64 1.72 2junA16 LEU 193 HG 0.28 -0.02 -0.08 -0.04 1.64 1.78 2junA16 LEU 193 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 2junA16 LEU 193 HD23 0.16 0.05 -0.01 -0.04 0.89 1.04 2junA16 ILE 194 H -0.05 0.75 0.18 -0.55 8.25 8.58 2junA16 ILE 194 HA -0.11 0.14 0.69 -0.75 4.18 4.15 2junA16 ILE 194 HB -0.33 -0.12 0.03 -0.04 1.89 1.43 2junA16 ILE 194 HG12 -0.18 -0.01 -0.49 -0.04 1.49 0.77 2junA16 ILE 194 HG13 -0.10 -0.09 -0.51 -0.04 1.21 0.47 2junA16 ILE 194 HG23 -0.60 0.02 -0.38 -0.04 0.93 -0.07 2junA16 ILE 194 HD13 -0.16 0.01 -0.27 -0.04 0.88 0.43 2junA16 CYS 195 H -0.08 0.17 0.15 -0.55 8.50 8.19 2junA16 CYS 195 HA -0.03 0.01 1.13 -0.75 4.58 4.94 2junA16 CYS 195 HB2 -0.04 0.22 0.01 -0.04 2.97 3.13 2junA16 CYS 195 HB3 0.00 0.08 -0.27 -0.04 2.97 2.74 2junA16 ALA 196 H -0.03 0.31 0.16 -0.55 8.40 8.29 2junA16 ALA 196 HA -0.02 0.11 0.34 -0.75 4.34 4.01 2junA16 ALA 196 HB3 -0.02 0.07 0.07 -0.04 1.41 1.48 2junA16 LEU 197 H -0.09 0.10 -0.37 -0.55 8.37 7.47 2junA16 LEU 197 HA -0.09 0.16 0.44 -0.75 4.35 4.11 2junA16 LEU 197 HB2 -0.15 0.05 0.04 -0.04 1.64 1.54 2junA16 LEU 197 HB3 -0.35 -0.01 -0.05 -0.04 1.64 1.19 2junA16 LEU 197 HG -0.20 -0.02 0.07 -0.04 1.64 1.45 2junA16 LEU 197 HD13 -0.08 0.02 0.01 -0.04 0.93 0.83 2junA16 LEU 197 HD23 -0.51 0.01 -0.03 -0.04 0.89 0.32 2junA16 CYS 198 H -0.07 0.44 -0.36 -0.55 8.50 7.96 2junA16 CYS 198 HA 0.02 0.16 0.55 -0.75 4.58 4.56 2junA16 CYS 198 HB2 -0.05 0.08 0.17 -0.04 2.97 3.13 2junA16 CYS 198 HB3 0.14 0.02 -0.08 -0.04 2.97 3.01 2junA16 LYS 199 H -0.02 0.31 -0.15 -0.55 8.42 8.00 2junA16 LYS 199 HA 0.05 -0.18 0.22 -0.75 4.32 3.66 2junA16 LYS 199 HB2 0.01 -0.06 -0.04 -0.04 1.87 1.73 2junA16 LYS 199 HB3 0.00 0.12 -0.06 -0.04 1.79 1.82 2junA16 LYS 199 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.28 2junA16 LYS 199 HG3 0.06 0.17 -0.14 -0.04 1.46 1.50 2junA16 LYS 199 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 2junA16 LYS 199 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 2junA16 LYS 199 HE2 0.04 0.19 0.07 -0.04 2.99 3.25 2junA16 LYS 199 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2junA16 LEU 200 H -0.02 0.18 -0.43 -0.55 8.37 7.56 2junA16 LEU 200 HA -0.01 0.15 0.49 -0.75 4.35 4.22 2junA16 LEU 200 HB2 -0.03 0.14 0.14 -0.04 1.64 1.84 2junA16 LEU 200 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 2junA16 LEU 200 HG -0.01 0.04 0.01 -0.04 1.64 1.63 2junA16 LEU 200 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.83 2junA16 LEU 200 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 2junA16 VAL 201 H -0.02 0.34 -0.08 -0.55 8.24 7.93 2junA16 VAL 201 HA -0.01 0.07 0.35 -0.75 4.13 3.78 2junA16 VAL 201 HB 0.01 -0.09 0.11 -0.04 2.12 2.11 2junA16 VAL 201 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2junA16 VAL 201 HG23 -0.02 -0.02 0.11 -0.04 0.95 0.98 2junA16 GLY 202 H -0.01 0.03 -0.58 -0.55 8.43 7.33 2junA16 GLY 202 HA2 -0.03 0.02 0.20 -0.51 4.01 3.69 2junA16 GLY 202 HA3 -0.03 0.28 0.90 -0.51 4.01 4.65 2junA16 ARG 203 H -0.00 0.37 0.16 -0.55 8.46 8.44 2junA16 ARG 203 HA -0.14 0.21 0.61 -0.75 4.34 4.27 2junA16 ARG 203 HB2 0.12 0.07 0.16 -0.04 1.90 2.20 2junA16 ARG 203 HB3 0.07 -0.04 -0.04 -0.04 1.80 1.75 2junA16 ARG 203 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.66 2junA16 ARG 203 HG3 0.02 0.02 -0.09 -0.04 1.67 1.58 2junA16 ARG 203 HD2 0.12 -0.02 0.01 -0.04 3.22 3.28 2junA16 ARG 203 HD3 0.13 -0.07 -0.01 -0.04 3.22 3.22 2junA16 HIS 204 H 0.01 0.19 -0.10 -0.55 8.41 7.97 2junA16 HIS 204 HA -0.58 0.21 0.61 -0.75 4.63 4.11 2junA16 HIS 204 HB2 -0.04 -0.07 -0.23 -0.04 3.26 2.88 2junA16 HIS 204 HB3 0.02 -0.01 0.00 -0.04 3.20 3.18 2junA16 HIS 204 HD2 -0.04 -0.10 -0.41 -0.04 6.97 6.37 2junA16 HIS 204 HE1 0.08 0.01 -0.16 -0.04 7.75 7.64 2junA16 ARG 205 H -0.09 0.13 -0.21 -0.55 8.46 7.74 2junA16 ARG 205 HA 0.01 0.15 0.54 -0.75 4.34 4.29 2junA16 ARG 205 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.92 2junA16 ARG 205 HB3 -0.03 -0.00 0.05 -0.04 1.80 1.77 2junA16 ARG 205 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 2junA16 ARG 205 HG3 -0.00 0.15 0.10 -0.04 1.67 1.88 2junA16 ARG 205 HD2 -0.01 0.07 0.01 -0.04 3.22 3.25 2junA16 ARG 205 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2junA16 ASP 206 H -0.07 0.07 -0.10 -0.55 8.40 7.76 2junA16 ASP 206 HA 0.02 0.16 0.47 -0.75 4.63 4.53 2junA16 ASP 206 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 2junA16 ASP 206 HB3 0.04 0.01 -0.08 -0.04 2.70 2.63 2junA16 HIS 207 H 0.05 -0.09 -0.92 -0.55 8.41 6.91 2junA16 HIS 207 HA 0.01 0.09 0.45 -0.75 4.63 4.42 2junA16 HIS 207 HB2 0.09 0.14 -0.06 -0.04 3.26 3.39 2junA16 HIS 207 HB3 0.07 -0.14 -0.06 -0.04 3.20 3.02 2junA16 HIS 207 HD2 -0.04 0.04 -0.28 -0.04 6.97 6.65 2junA16 HIS 207 HE1 -0.24 0.01 -0.10 -0.04 7.75 7.38 2junA16 GLN 208 H 0.05 0.01 0.12 -0.55 8.47 8.09 2junA16 GLN 208 HA 0.06 0.27 0.86 -0.75 4.36 4.79 2junA16 GLN 208 HB2 0.02 0.03 0.11 -0.04 2.15 2.28 2junA16 GLN 208 HB3 0.02 -0.13 0.25 -0.04 2.02 2.13 2junA16 GLN 208 HG2 0.03 0.05 -0.05 -0.04 2.40 2.40 2junA16 GLN 208 HG3 0.03 0.07 0.03 -0.04 2.39 2.48 2junA16 GLN 208 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2junA16 GLN 208 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2junA16 VAL 209 H 0.07 0.32 0.10 -0.55 8.24 8.18 2junA16 VAL 209 HA 0.08 0.20 1.03 -0.75 4.13 4.69 2junA16 VAL 209 HB 0.06 -0.03 0.16 -0.04 2.12 2.27 2junA16 VAL 209 HG13 0.08 -0.06 -0.31 -0.04 0.97 0.64 2junA16 VAL 209 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 2junA16 ALA 210 H 0.09 0.23 0.24 -0.55 8.40 8.41 2junA16 ALA 210 HA 0.04 0.19 0.98 -0.75 4.34 4.80 2junA16 ALA 210 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2junA16 ALA 211 H 0.02 0.22 0.17 -0.55 8.40 8.26 2junA16 ALA 211 HA 0.02 0.16 0.94 -0.75 4.34 4.70 2junA16 ALA 211 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 2junA16 LEU 212 H 0.01 0.18 0.03 -0.55 8.37 8.04 2junA16 LEU 212 HA 0.00 0.05 0.50 -0.75 4.35 4.14 2junA16 LEU 212 HB2 0.00 0.09 -0.39 -0.04 1.64 1.30 2junA16 LEU 212 HB3 0.00 -0.02 0.03 -0.04 1.64 1.62 2junA16 LEU 212 HG 0.00 0.08 -0.08 -0.04 1.64 1.59 2junA16 LEU 212 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 2junA16 LEU 212 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 2junA16 SER 213 H 0.00 0.12 0.11 -0.55 8.46 8.14 2junA16 SER 213 HA 0.00 0.07 0.61 -0.75 4.49 4.42 2junA16 SER 213 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 2junA16 SER 213 HB3 0.00 -0.05 0.13 -0.04 3.93 3.97 2junA16 GLU 214 H 0.00 0.12 0.12 -0.55 8.60 8.29 2junA16 GLU 214 HA -0.00 0.25 0.71 -0.75 4.29 4.49 2junA16 GLU 214 HB2 -0.00 0.07 -0.14 -0.04 2.09 1.98 2junA16 GLU 214 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.02 2junA16 GLU 214 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 2junA16 GLU 214 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33