============================================================================= 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 1.381 7.749 -23.007 -99.200 -91.000 TYR 28 0.840 6.067 6.607 -20.429 -99.200 -91.000 HIS 37 0.900 11.526 3.783 -24.423 -99.200 -91.000 PHE 43 1.000 22.718 4.891 -24.900 -99.200 -91.000 HIS 46 0.900 14.213 6.902 -26.374 -99.200 -91.000 HIS 56 0.900 16.995 -9.362 -3.546 -99.200 -91.000 HIS 65 0.900 26.414 8.901 -10.509 -99.200 -91.000 TYR 73 0.840 11.434 1.580 -5.560 -99.200 -91.000 HIS 91 0.900 16.060 10.086 -9.254 -99.200 -91.000 HIS 94 0.900 11.967 12.081 -9.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2junA17 ALA 114 HA 0.01 -0.12 0.18 -0.75 4.34 3.66 2junA17 ALA 114 HB3 0.01 0.04 -0.02 -0.04 1.41 1.39 2junA17 GLU 115 H 0.01 0.04 0.06 -0.55 8.60 8.16 2junA17 GLU 115 HA 0.01 0.06 0.35 -0.75 4.29 3.96 2junA17 GLU 115 HB2 0.00 -0.09 0.12 -0.04 2.09 2.08 2junA17 GLU 115 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 2junA17 GLU 115 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 2junA17 GLU 115 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.37 2junA17 LYS 116 H 0.02 -0.02 -0.09 -0.55 8.42 7.77 2junA17 LYS 116 HA 0.06 0.08 0.55 -0.75 4.32 4.26 2junA17 LYS 116 HB2 0.02 -0.08 0.03 -0.04 1.87 1.80 2junA17 LYS 116 HB3 0.04 0.10 -0.08 -0.04 1.79 1.81 2junA17 LYS 116 HG2 0.09 0.09 0.02 -0.04 1.46 1.62 2junA17 LYS 116 HG3 0.03 -0.07 -0.04 -0.04 1.46 1.34 2junA17 LYS 116 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2junA17 LYS 116 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 2junA17 LYS 116 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.92 2junA17 LYS 116 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2junA17 VAL 117 H 0.03 0.14 0.16 -0.55 8.24 8.02 2junA17 VAL 117 HA 0.01 0.11 0.49 -0.75 4.13 3.99 2junA17 VAL 117 HB -0.01 0.02 0.07 -0.04 2.12 2.16 2junA17 VAL 117 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.89 2junA17 VAL 117 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 2junA17 LEU 118 H 0.02 0.17 0.16 -0.55 8.37 8.17 2junA17 LEU 118 HA 0.03 -0.03 0.63 -0.75 4.35 4.22 2junA17 LEU 118 HB2 0.03 -0.01 0.04 -0.04 1.64 1.65 2junA17 LEU 118 HB3 0.03 0.07 -0.05 -0.04 1.64 1.65 2junA17 LEU 118 HG 0.02 0.07 -0.07 -0.04 1.64 1.62 2junA17 LEU 118 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2junA17 LEU 118 HD23 0.02 -0.03 -0.15 -0.04 0.89 0.69 2junA17 CYS 119 H 0.05 0.44 0.29 -0.55 8.50 8.74 2junA17 CYS 119 HA 0.10 0.10 0.33 -0.75 4.58 4.36 2junA17 CYS 119 HB2 0.09 -0.03 -0.30 -0.04 2.97 2.69 2junA17 CYS 119 HB3 0.08 -0.02 0.03 -0.04 2.97 3.02 2junA17 GLN 120 H 0.11 0.27 0.32 -0.55 8.47 8.63 2junA17 GLN 120 HA 0.08 0.11 0.45 -0.75 4.36 4.24 2junA17 GLN 120 HB2 0.08 0.06 0.23 -0.04 2.15 2.49 2junA17 GLN 120 HB3 0.17 -0.00 0.01 -0.04 2.02 2.16 2junA17 GLN 120 HG2 0.06 -0.00 0.13 -0.04 2.40 2.55 2junA17 GLN 120 HG3 0.05 0.03 0.09 -0.04 2.39 2.52 2junA17 GLN 120 HE21 0.04 0.02 0.05 -0.04 6.97 7.04 2junA17 GLN 120 HE22 0.06 -0.01 0.03 -0.04 7.69 7.73 2junA17 PHE 121 H 0.34 -0.01 -0.35 -0.55 8.34 7.77 2junA17 PHE 121 HA 0.06 0.27 0.75 -0.75 4.62 4.94 2junA17 PHE 121 HB2 0.36 0.01 0.02 -0.04 3.15 3.49 2junA17 PHE 121 HB3 -0.02 -0.11 0.13 -0.04 3.06 3.02 2junA17 PHE 121 HD2 -0.05 -0.03 -0.02 -0.04 7.28 7.14 2junA17 PHE 121 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 2junA17 PHE 121 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2junA17 CYS 122 H 0.05 0.45 -0.46 -0.55 8.50 7.99 2junA17 CYS 122 HA -0.00 0.15 0.95 -0.75 4.58 4.93 2junA17 CYS 122 HB2 0.06 0.32 0.10 -0.04 2.97 3.41 2junA17 CYS 122 HB3 0.02 -0.14 0.08 -0.04 2.97 2.88 2junA17 ASP 123 H -0.04 0.15 0.04 -0.55 8.40 8.00 2junA17 ASP 123 HA -0.05 0.23 0.79 -0.75 4.63 4.85 2junA17 ASP 123 HB2 -0.12 0.00 -0.16 -0.04 2.71 2.39 2junA17 ASP 123 HB3 -0.07 0.02 0.13 -0.04 2.70 2.74 2junA17 GLN 124 H -0.01 -0.02 -0.17 -0.55 8.47 7.72 2junA17 GLN 124 HA -0.01 0.18 0.68 -0.75 4.36 4.45 2junA17 GLN 124 HB2 0.00 -0.21 0.18 -0.04 2.15 2.08 2junA17 GLN 124 HB3 -0.00 0.23 -0.06 -0.04 2.02 2.15 2junA17 GLN 124 HG2 -0.00 0.08 0.00 -0.04 2.40 2.44 2junA17 GLN 124 HG3 -0.00 -0.11 -0.06 -0.04 2.39 2.18 2junA17 GLN 124 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2junA17 GLN 124 HE22 0.02 -0.07 0.03 -0.04 7.69 7.62 2junA17 ASP 125 H -0.00 -0.13 -0.58 -0.55 8.40 7.14 2junA17 ASP 125 HA -0.00 -0.13 0.26 -0.75 4.63 4.00 2junA17 ASP 125 HB2 -0.01 -0.06 -0.39 -0.04 2.71 2.21 2junA17 ASP 125 HB3 -0.01 0.19 0.22 -0.04 2.70 3.06 2junA17 PRO 126 HA 0.00 0.04 0.34 -0.51 4.44 4.31 2junA17 PRO 126 HB2 0.01 0.14 -0.01 -0.04 2.28 2.38 2junA17 PRO 126 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2junA17 PRO 126 HG2 0.00 0.01 -0.01 -0.04 2.03 1.98 2junA17 PRO 126 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2junA17 PRO 126 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 2junA17 PRO 126 HD3 0.00 0.08 0.18 -0.04 3.65 3.87 2junA17 ALA 127 H 0.01 0.19 0.14 -0.55 8.40 8.18 2junA17 ALA 127 HA 0.01 -0.01 0.72 -0.75 4.34 4.31 2junA17 ALA 127 HB3 0.02 0.06 0.08 -0.04 1.41 1.52 2junA17 GLN 128 H 0.03 0.00 0.17 -0.55 8.47 8.12 2junA17 GLN 128 HA 0.02 0.26 0.73 -0.75 4.36 4.61 2junA17 GLN 128 HB2 0.03 -0.07 0.14 -0.04 2.15 2.22 2junA17 GLN 128 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2junA17 GLN 128 HG2 0.02 0.05 0.10 -0.04 2.40 2.53 2junA17 GLN 128 HG3 0.02 0.07 -0.02 -0.04 2.39 2.41 2junA17 GLN 128 HE21 0.01 0.07 0.01 -0.04 6.97 7.03 2junA17 GLN 128 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 2junA17 ASP 129 H 0.03 0.15 0.18 -0.55 8.40 8.22 2junA17 ASP 129 HA 0.04 0.06 0.97 -0.75 4.63 4.94 2junA17 ASP 129 HB2 0.03 0.20 -0.07 -0.04 2.71 2.83 2junA17 ASP 129 HB3 0.02 0.04 -0.06 -0.04 2.70 2.66 2junA17 ALA 130 H 0.04 0.54 0.14 -0.55 8.40 8.56 2junA17 ALA 130 HA 0.06 -0.16 0.59 -0.75 4.34 4.07 2junA17 ALA 130 HB3 0.03 0.04 -0.30 -0.04 1.41 1.14 2junA17 VAL 131 H 0.04 -0.09 0.31 -0.55 8.24 7.95 2junA17 VAL 131 HA 0.04 0.36 0.96 -0.75 4.13 4.73 2junA17 VAL 131 HB 0.04 0.02 0.14 -0.04 2.12 2.27 2junA17 VAL 131 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2junA17 VAL 131 HG23 0.03 -0.03 0.08 -0.04 0.95 0.98 2junA17 LYS 132 H 0.02 0.03 0.25 -0.55 8.42 8.16 2junA17 LYS 132 HA -0.02 0.24 0.92 -0.75 4.32 4.70 2junA17 LYS 132 HB2 0.01 -0.12 -0.03 -0.04 1.87 1.69 2junA17 LYS 132 HB3 -0.03 -0.01 -0.08 -0.04 1.79 1.64 2junA17 LYS 132 HG2 -0.02 0.06 0.05 -0.04 1.46 1.50 2junA17 LYS 132 HG3 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2junA17 LYS 132 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2junA17 LYS 132 HD3 -0.05 0.03 -0.07 -0.04 1.68 1.55 2junA17 LYS 132 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 2junA17 LYS 132 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2junA17 THR 133 H -0.05 0.18 0.13 -0.55 8.28 7.99 2junA17 THR 133 HA -0.10 0.03 0.83 -0.75 4.39 4.39 2junA17 THR 133 HB -0.05 -0.09 -0.07 -0.04 4.32 4.07 2junA17 THR 133 HG23 -0.10 0.02 -0.31 -0.04 1.22 0.79 2junA17 CYS 134 H -0.07 0.44 0.24 -0.55 8.50 8.56 2junA17 CYS 134 HA -0.05 0.25 1.01 -0.75 4.58 5.05 2junA17 CYS 134 HB2 -0.12 0.07 0.05 -0.04 2.97 2.92 2junA17 CYS 134 HB3 0.13 0.02 0.14 -0.04 2.97 3.22 2junA17 VAL 135 H -0.03 0.31 -0.03 -0.55 8.24 7.94 2junA17 VAL 135 HA -0.03 0.15 0.44 -0.75 4.13 3.94 2junA17 VAL 135 HB -0.04 -0.06 0.03 -0.04 2.12 2.01 2junA17 VAL 135 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 2junA17 VAL 135 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 2junA17 THR 136 H -0.02 0.07 0.04 -0.55 8.28 7.82 2junA17 THR 136 HA -0.04 0.12 0.36 -0.75 4.39 4.07 2junA17 THR 136 HB -0.17 -0.01 0.06 -0.04 4.32 4.16 2junA17 THR 136 HG23 -0.16 0.04 0.04 -0.04 1.22 1.10 2junA17 CYS 137 H 0.03 -0.07 -0.83 -0.55 8.50 7.09 2junA17 CYS 137 HA 0.04 0.21 0.66 -0.75 4.58 4.73 2junA17 CYS 137 HB2 0.16 -0.04 0.03 -0.04 2.97 3.07 2junA17 CYS 137 HB3 0.19 0.02 -0.03 -0.04 2.97 3.11 2junA17 GLU 138 H -0.02 0.08 -0.22 -0.55 8.60 7.90 2junA17 GLU 138 HA -0.04 -0.02 0.35 -0.75 4.29 3.81 2junA17 GLU 138 HB2 -0.02 0.02 -0.44 -0.04 2.09 1.60 2junA17 GLU 138 HB3 -0.03 0.05 0.23 -0.04 1.99 2.20 2junA17 GLU 138 HG2 -0.03 -0.05 0.11 -0.04 2.34 2.32 2junA17 GLU 138 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.31 2junA17 VAL 139 H -0.12 0.24 -0.12 -0.55 8.24 7.70 2junA17 VAL 139 HA -0.21 0.14 0.64 -0.75 4.13 3.95 2junA17 VAL 139 HB -0.53 -0.08 -0.17 -0.04 2.12 1.29 2junA17 VAL 139 HG13 -0.52 0.00 -0.07 -0.04 0.97 0.34 2junA17 VAL 139 HG23 -0.06 0.10 -0.31 -0.04 0.95 0.64 2junA17 SER 140 H -0.33 0.22 0.14 -0.55 8.46 7.94 2junA17 SER 140 HA -0.25 0.02 1.03 -0.75 4.49 4.54 2junA17 SER 140 HB2 -0.15 -0.08 0.12 -0.04 3.95 3.79 2junA17 SER 140 HB3 -0.14 0.00 0.20 -0.04 3.93 3.95 2junA17 TYR 141 H -0.09 0.23 0.20 -0.55 8.29 8.08 2junA17 TYR 141 HA 0.04 0.11 0.90 -0.75 4.56 4.86 2junA17 TYR 141 HB2 0.03 0.04 -0.06 -0.04 3.06 3.04 2junA17 TYR 141 HB3 0.07 -0.16 0.10 -0.04 2.98 2.94 2junA17 TYR 141 HD2 0.08 -0.06 -0.08 -0.04 7.15 7.04 2junA17 TYR 141 HE2 -0.13 0.02 -0.11 -0.04 6.85 6.59 2junA17 CYS 142 H 0.20 0.06 0.12 -0.55 8.50 8.34 2junA17 CYS 142 HA 0.07 0.05 1.00 -0.75 4.58 4.96 2junA17 CYS 142 HB2 0.06 0.15 0.27 -0.04 2.97 3.40 2junA17 CYS 142 HB3 0.08 0.05 -0.24 -0.04 2.97 2.82 2junA17 ASP 143 H 0.05 0.23 0.22 -0.55 8.40 8.35 2junA17 ASP 143 HA 0.04 0.14 0.37 -0.75 4.63 4.43 2junA17 ASP 143 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 2junA17 ASP 143 HB3 0.03 -0.00 0.09 -0.04 2.70 2.77 2junA17 GLU 144 H 0.04 0.04 -0.12 -0.55 8.60 8.02 2junA17 GLU 144 HA 0.03 0.16 0.36 -0.75 4.29 4.08 2junA17 GLU 144 HB2 0.03 -0.06 0.13 -0.04 2.09 2.15 2junA17 GLU 144 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 2junA17 GLU 144 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2junA17 GLU 144 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2junA17 CYS 145 H 0.06 0.02 -0.10 -0.55 8.50 7.93 2junA17 CYS 145 HA 0.03 0.12 0.38 -0.75 4.58 4.35 2junA17 CYS 145 HB2 0.06 -0.07 0.07 -0.04 2.97 2.99 2junA17 CYS 145 HB3 -0.05 0.10 0.05 -0.04 2.97 3.03 2junA17 LEU 146 H 0.09 0.42 -0.37 -0.55 8.37 7.97 2junA17 LEU 146 HA 0.25 -0.04 0.29 -0.75 4.35 4.10 2junA17 LEU 146 HB2 0.08 -0.00 -0.05 -0.04 1.64 1.62 2junA17 LEU 146 HB3 0.05 0.09 0.11 -0.04 1.64 1.85 2junA17 LEU 146 HG 0.02 0.12 0.01 -0.04 1.64 1.75 2junA17 LEU 146 HD13 -0.19 -0.03 -0.10 -0.04 0.93 0.57 2junA17 LEU 146 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.74 2junA17 LYS 147 H 0.05 0.36 -0.64 -0.55 8.42 7.63 2junA17 LYS 147 HA 0.04 0.20 0.47 -0.75 4.32 4.28 2junA17 LYS 147 HB2 0.03 0.04 0.13 -0.04 1.87 2.03 2junA17 LYS 147 HB3 0.02 0.02 0.05 -0.04 1.79 1.85 2junA17 LYS 147 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 2junA17 LYS 147 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2junA17 LYS 147 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2junA17 LYS 147 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2junA17 LYS 147 HE2 0.01 0.05 -0.12 -0.04 2.99 2.89 2junA17 LYS 147 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2junA17 ALA 148 H 0.02 0.27 -0.09 -0.55 8.40 8.06 2junA17 ALA 148 HA -0.01 0.08 0.53 -0.75 4.34 4.18 2junA17 ALA 148 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 2junA17 THR 149 H -0.02 0.58 0.04 -0.55 8.28 8.33 2junA17 THR 149 HA -0.18 0.09 0.53 -0.75 4.39 4.07 2junA17 THR 149 HB -0.60 -0.01 -0.09 -0.04 4.32 3.58 2junA17 THR 149 HG23 -0.17 -0.02 -0.03 -0.04 1.22 0.97 2junA17 HIS 150 H 0.06 0.21 -0.35 -0.55 8.41 7.79 2junA17 HIS 150 HA -0.15 0.21 0.90 -0.75 4.63 4.83 2junA17 HIS 150 HB2 -0.04 0.09 0.24 -0.04 3.26 3.52 2junA17 HIS 150 HB3 -0.09 -0.01 0.06 -0.04 3.20 3.12 2junA17 HIS 150 HD2 -0.35 0.03 -0.08 -0.04 6.97 6.52 2junA17 HIS 150 HE1 0.13 -0.06 -0.10 -0.04 7.75 7.68 2junA17 PRO 151 HA 0.01 0.15 0.45 -0.51 4.44 4.55 2junA17 PRO 151 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.21 2junA17 PRO 151 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 2junA17 PRO 151 HG2 -0.02 -0.00 -0.10 -0.04 2.03 1.87 2junA17 PRO 151 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.96 2junA17 PRO 151 HD2 -0.09 0.12 0.11 -0.04 3.68 3.78 2junA17 PRO 151 HD3 -0.08 0.24 -0.37 -0.04 3.65 3.40 2junA17 ASN 152 H 0.01 0.11 0.14 -0.55 8.53 8.25 2junA17 ASN 152 HA 0.02 -0.05 0.42 -0.75 4.76 4.40 2junA17 ASN 152 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 2junA17 ASN 152 HB3 0.01 -0.00 0.16 -0.04 2.79 2.92 2junA17 ASN 152 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2junA17 ASN 152 HD22 0.01 -0.00 0.06 -0.04 7.74 7.77 2junA17 LYS 153 H 0.04 0.03 0.30 -0.55 8.42 8.22 2junA17 LYS 153 HA 0.03 0.13 0.53 -0.75 4.32 4.25 2junA17 LYS 153 HB2 0.03 0.20 -0.34 -0.04 1.87 1.72 2junA17 LYS 153 HB3 0.06 -0.16 0.03 -0.04 1.79 1.67 2junA17 LYS 153 HG2 0.02 -0.06 0.07 -0.04 1.46 1.46 2junA17 LYS 153 HG3 0.02 0.13 0.04 -0.04 1.46 1.60 2junA17 LYS 153 HD2 0.02 0.09 -0.12 -0.04 1.69 1.64 2junA17 LYS 153 HD3 0.03 -0.07 -0.07 -0.04 1.68 1.52 2junA17 LYS 153 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2junA17 LYS 153 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2junA17 LYS 154 H 0.04 -0.02 0.15 -0.55 8.42 8.03 2junA17 LYS 154 HA 0.09 -0.11 0.28 -0.75 4.32 3.82 2junA17 LYS 154 HB2 0.04 -0.10 0.05 -0.04 1.87 1.83 2junA17 LYS 154 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 2junA17 LYS 154 HG2 0.03 0.02 -0.14 -0.04 1.46 1.32 2junA17 LYS 154 HG3 0.03 0.04 -0.23 -0.04 1.46 1.26 2junA17 LYS 154 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2junA17 LYS 154 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2junA17 LYS 154 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2junA17 LYS 154 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2junA17 PRO 155 HA 0.06 0.03 0.34 -0.51 4.44 4.37 2junA17 PRO 155 HB2 0.11 0.03 0.04 -0.04 2.28 2.43 2junA17 PRO 155 HB3 0.05 0.04 0.12 -0.04 2.02 2.19 2junA17 PRO 155 HG2 0.09 0.04 0.04 -0.04 2.03 2.16 2junA17 PRO 155 HG3 0.05 0.04 0.08 -0.04 2.03 2.17 2junA17 PRO 155 HD2 0.05 0.15 0.30 -0.04 3.68 4.14 2junA17 PRO 155 HD3 0.04 0.08 0.20 -0.04 3.65 3.93 2junA17 PHE 156 H 0.07 0.13 0.08 -0.55 8.34 8.08 2junA17 PHE 156 HA 0.03 0.06 0.43 -0.75 4.62 4.38 2junA17 PHE 156 HB2 0.02 -0.01 -0.38 -0.04 3.15 2.74 2junA17 PHE 156 HB3 0.03 0.01 0.32 -0.04 3.06 3.38 2junA17 PHE 156 HD2 0.04 -0.10 -0.13 -0.04 7.28 7.04 2junA17 PHE 156 HE2 0.02 0.01 -0.15 -0.04 7.38 7.23 2junA17 PHE 156 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 2junA17 THR 157 H 0.19 0.79 -0.51 -0.55 8.28 8.20 2junA17 THR 157 HA 0.10 0.08 -0.13 -0.75 4.39 3.69 2junA17 THR 157 HB 0.07 0.14 -0.01 -0.04 4.32 4.48 2junA17 THR 157 HG23 0.04 -0.03 -0.45 -0.04 1.22 0.74 2junA17 GLY 158 H 0.41 0.03 -0.59 -0.55 8.43 7.73 2junA17 GLY 158 HA2 0.21 -0.03 0.29 -0.51 4.01 3.97 2junA17 GLY 158 HA3 0.20 0.17 0.57 -0.51 4.01 4.43 2junA17 HIS 159 H 0.34 0.28 -0.62 -0.55 8.41 7.86 2junA17 HIS 159 HA 0.16 0.16 0.89 -0.75 4.63 5.09 2junA17 HIS 159 HB2 0.26 0.09 -0.04 -0.04 3.26 3.53 2junA17 HIS 159 HB3 0.13 -0.16 0.12 -0.04 3.20 3.25 2junA17 HIS 159 HD2 0.12 0.12 -0.62 -0.04 6.97 6.54 2junA17 HIS 159 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.58 2junA17 ARG 160 H 0.03 0.02 0.20 -0.55 8.46 8.17 2junA17 ARG 160 HA -0.31 0.25 0.88 -0.75 4.34 4.40 2junA17 ARG 160 HB2 -0.05 0.04 0.15 -0.04 1.90 1.99 2junA17 ARG 160 HB3 -0.07 -0.15 0.07 -0.04 1.80 1.62 2junA17 ARG 160 HG2 -0.12 0.01 0.14 -0.04 1.67 1.66 2junA17 ARG 160 HG3 -0.24 0.09 0.09 -0.04 1.67 1.56 2junA17 ARG 160 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.12 2junA17 ARG 160 HD3 -0.04 0.01 0.02 -0.04 3.22 3.18 2junA17 LEU 161 H -0.15 0.28 0.29 -0.55 8.37 8.24 2junA17 LEU 161 HA -0.06 0.07 0.66 -0.75 4.35 4.27 2junA17 LEU 161 HB2 -0.11 0.02 -0.30 -0.04 1.64 1.21 2junA17 LEU 161 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.47 2junA17 LEU 161 HG -0.08 0.10 0.24 -0.04 1.64 1.86 2junA17 LEU 161 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.58 2junA17 LEU 161 HD23 -0.06 -0.07 0.02 -0.04 0.89 0.74 2junA17 ILE 162 H -0.04 0.32 0.10 -0.55 8.25 8.08 2junA17 ILE 162 HA -0.03 0.05 1.01 -0.75 4.18 4.46 2junA17 ILE 162 HB -0.01 0.08 0.14 -0.04 1.89 2.06 2junA17 ILE 162 HG12 0.10 -0.02 -0.08 -0.04 1.49 1.44 2junA17 ILE 162 HG13 0.01 -0.00 -0.55 -0.04 1.21 0.63 2junA17 ILE 162 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 2junA17 ILE 162 HD13 0.04 0.02 -0.15 -0.04 0.88 0.76 2junA17 GLU 163 H -0.03 0.06 0.05 -0.55 8.60 8.14 2junA17 GLU 163 HA -0.01 0.13 0.37 -0.75 4.29 4.01 2junA17 GLU 163 HB2 -0.00 -0.10 -0.12 -0.04 2.09 1.82 2junA17 GLU 163 HB3 -0.01 0.15 -0.00 -0.04 1.99 2.09 2junA17 GLU 163 HG2 0.01 0.18 -0.01 -0.04 2.34 2.47 2junA17 GLU 163 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.14 2junA17 PRO 164 HA -0.02 0.09 0.30 -0.51 4.44 4.29 2junA17 PRO 164 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 2junA17 PRO 164 HB3 -0.04 0.01 0.01 -0.04 2.02 1.95 2junA17 PRO 164 HG2 -0.02 0.08 -0.07 -0.04 2.03 1.98 2junA17 PRO 164 HG3 -0.05 0.00 -0.02 -0.04 2.03 1.92 2junA17 PRO 164 HD2 -0.03 0.14 0.10 -0.04 3.68 3.86 2junA17 PRO 164 HD3 -0.05 -0.02 -0.13 -0.04 3.65 3.41 2junA17 ILE 165 H -0.01 0.04 0.09 -0.55 8.25 7.82 2junA17 ILE 165 HA 0.01 -0.00 0.36 -0.75 4.18 3.79 2junA17 ILE 165 HB 0.01 0.17 0.12 -0.04 1.89 2.15 2junA17 ILE 165 HG12 0.01 0.00 -0.01 -0.04 1.49 1.45 2junA17 ILE 165 HG13 0.00 -0.15 -0.33 -0.04 1.21 0.68 2junA17 ILE 165 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 2junA17 ILE 165 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 2junA17 PRO 166 HA 0.02 0.14 0.34 -0.51 4.44 4.43 2junA17 PRO 166 HB2 0.02 -0.05 0.10 -0.04 2.28 2.31 2junA17 PRO 166 HB3 0.02 0.11 0.10 -0.04 2.02 2.22 2junA17 PRO 166 HG2 0.01 0.04 -0.04 -0.04 2.03 1.99 2junA17 PRO 166 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2junA17 PRO 166 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 2junA17 PRO 166 HD3 0.00 0.05 0.08 -0.04 3.65 3.74 2junA17 ASP 167 H 0.02 0.11 0.12 -0.55 8.40 8.11 2junA17 ASP 167 HA 0.02 -0.01 0.33 -0.75 4.63 4.21 2junA17 ASP 167 HB2 0.02 0.24 0.18 -0.04 2.71 3.11 2junA17 ASP 167 HB3 0.01 -0.03 0.14 -0.04 2.70 2.79 2junA17 SER 168 H 0.05 0.12 -0.05 -0.55 8.46 8.02 2junA17 SER 168 HA 0.05 0.12 0.79 -0.75 4.49 4.69 2junA17 SER 168 HB2 0.03 0.26 -0.28 -0.04 3.95 3.92 2junA17 SER 168 HB3 0.04 -0.07 0.10 -0.04 3.93 3.95 2junA17 HIS 169 H 0.10 0.23 0.01 -0.55 8.41 8.21 2junA17 HIS 169 HA 0.00 0.24 0.82 -0.75 4.63 4.94 2junA17 HIS 169 HB2 -0.00 -0.06 -0.10 -0.04 3.26 3.07 2junA17 HIS 169 HB3 -0.00 0.03 0.10 -0.04 3.20 3.28 2junA17 HIS 169 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 2junA17 HIS 169 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 2junA17 ILE 170 H 0.01 -0.02 -0.12 -0.55 8.25 7.58 2junA17 ILE 170 HA -0.03 0.25 0.86 -0.75 4.18 4.50 2junA17 ILE 170 HB 0.00 -0.11 0.16 -0.04 1.89 1.90 2junA17 ILE 170 HG12 0.01 0.08 -0.04 -0.04 1.49 1.51 2junA17 ILE 170 HG13 0.03 -0.19 -0.05 -0.04 1.21 0.96 2junA17 ILE 170 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.84 2junA17 ILE 170 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 2junA17 ARG 171 H -0.02 -0.10 0.13 -0.55 8.46 7.93 2junA17 ARG 171 HA -0.04 0.25 0.93 -0.75 4.34 4.73 2junA17 ARG 171 HB2 -0.01 0.05 0.03 -0.04 1.90 1.93 2junA17 ARG 171 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.74 2junA17 ARG 171 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 2junA17 ARG 171 HG3 -0.00 -0.09 0.13 -0.04 1.67 1.67 2junA17 ARG 171 HD2 -0.00 0.19 -0.01 -0.04 3.22 3.36 2junA17 ARG 171 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2junA17 GLY 172 H -0.01 -0.22 0.06 -0.55 8.43 7.72 2junA17 GLY 172 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2junA17 GLY 172 HA3 -0.01 0.27 0.81 -0.51 4.01 4.57 2junA17 LEU 173 H 0.02 0.13 0.19 -0.55 8.37 8.16 2junA17 LEU 173 HA 0.01 0.19 0.90 -0.75 4.35 4.69 2junA17 LEU 173 HB2 0.02 -0.02 0.10 -0.04 1.64 1.69 2junA17 LEU 173 HB3 0.01 0.05 0.13 -0.04 1.64 1.78 2junA17 LEU 173 HG 0.01 -0.08 -0.13 -0.04 1.64 1.39 2junA17 LEU 173 HD13 0.02 0.07 0.01 -0.04 0.93 0.98 2junA17 LEU 173 HD23 0.01 0.06 0.02 -0.04 0.89 0.94 2junA17 MET 174 H 0.01 0.15 0.18 -0.55 8.47 8.26 2junA17 MET 174 HA 0.02 0.10 0.94 -0.75 4.52 4.82 2junA17 MET 174 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2junA17 MET 174 HB3 0.01 0.14 -0.02 -0.04 2.03 2.12 2junA17 MET 174 HG2 0.03 0.09 0.06 -0.04 2.63 2.77 2junA17 MET 174 HG3 0.02 0.01 0.01 -0.04 2.56 2.55 2junA17 MET 174 HE3 0.01 0.02 -0.04 -0.04 2.10 2.04 2junA17 CYS 175 H 0.04 0.25 0.13 -0.55 8.50 8.38 2junA17 CYS 175 HA 0.02 0.14 0.50 -0.75 4.58 4.48 2junA17 CYS 175 HB2 0.12 0.20 0.13 -0.04 2.97 3.38 2junA17 CYS 175 HB3 0.13 -0.12 0.02 -0.04 2.97 2.96 2junA17 LEU 176 H -0.02 0.09 0.17 -0.55 8.37 8.06 2junA17 LEU 176 HA -0.06 0.14 0.47 -0.75 4.35 4.14 2junA17 LEU 176 HB2 -0.06 0.05 0.27 -0.04 1.64 1.85 2junA17 LEU 176 HB3 -0.13 -0.11 0.19 -0.04 1.64 1.55 2junA17 LEU 176 HG -0.08 0.04 0.02 -0.04 1.64 1.57 2junA17 LEU 176 HD13 -0.12 0.01 0.16 -0.04 0.93 0.93 2junA17 LEU 176 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.76 2junA17 GLU 177 H -0.35 0.05 -0.08 -0.55 8.60 7.67 2junA17 GLU 177 HA -0.11 0.27 0.78 -0.75 4.29 4.48 2junA17 GLU 177 HB2 -0.14 0.01 -0.09 -0.04 2.09 1.83 2junA17 GLU 177 HB3 -0.29 -0.01 0.16 -0.04 1.99 1.81 2junA17 GLU 177 HG2 -0.07 -0.04 0.09 -0.04 2.34 2.28 2junA17 GLU 177 HG3 -0.05 0.07 0.05 -0.04 2.34 2.37 2junA17 HIS 178 H -0.06 0.28 -0.46 -0.55 8.41 7.63 2junA17 HIS 178 HA 0.00 0.16 0.80 -0.75 4.63 4.84 2junA17 HIS 178 HB2 -0.01 -0.06 0.14 -0.04 3.26 3.29 2junA17 HIS 178 HB3 -0.00 0.03 0.13 -0.04 3.20 3.32 2junA17 HIS 178 HD2 -0.01 -0.09 -0.05 -0.04 6.97 6.78 2junA17 HIS 178 HE1 0.00 0.07 -0.04 -0.04 7.75 7.74 2junA17 GLU 179 H 0.05 0.20 -0.03 -0.55 8.60 8.28 2junA17 GLU 179 HA 0.03 0.16 0.50 -0.75 4.29 4.23 2junA17 GLU 179 HB2 0.02 0.07 -0.00 -0.04 2.09 2.13 2junA17 GLU 179 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 2junA17 GLU 179 HG2 0.02 0.06 -0.00 -0.04 2.34 2.37 2junA17 GLU 179 HG3 0.03 -0.22 0.10 -0.04 2.34 2.21 2junA17 ASP 180 H 0.05 0.02 -0.05 -0.55 8.40 7.88 2junA17 ASP 180 HA 0.02 0.14 0.41 -0.75 4.63 4.44 2junA17 ASP 180 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 2junA17 ASP 180 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 2junA17 GLU 181 H 0.05 0.01 -0.64 -0.55 8.60 7.46 2junA17 GLU 181 HA -0.00 0.19 0.89 -0.75 4.29 4.61 2junA17 GLU 181 HB2 -0.04 -0.06 -0.09 -0.04 2.09 1.86 2junA17 GLU 181 HB3 -0.06 -0.09 0.02 -0.04 1.99 1.82 2junA17 GLU 181 HG2 -0.02 0.14 0.07 -0.04 2.34 2.49 2junA17 GLU 181 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.20 2junA17 LYS 182 H 0.00 0.15 0.05 -0.55 8.42 8.08 2junA17 LYS 182 HA 0.02 0.11 0.63 -0.75 4.32 4.32 2junA17 LYS 182 HB2 0.00 -0.01 0.08 -0.04 1.87 1.91 2junA17 LYS 182 HB3 0.00 0.12 -0.01 -0.04 1.79 1.86 2junA17 LYS 182 HG2 0.01 0.14 0.06 -0.04 1.46 1.63 2junA17 LYS 182 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2junA17 LYS 182 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2junA17 LYS 182 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2junA17 LYS 182 HE2 0.00 0.06 -0.14 -0.04 2.99 2.88 2junA17 LYS 182 HE3 0.00 -0.05 -0.13 -0.04 2.99 2.77 2junA17 VAL 183 H 0.01 0.30 0.17 -0.55 8.24 8.17 2junA17 VAL 183 HA -0.00 -0.14 0.40 -0.75 4.13 3.64 2junA17 VAL 183 HB 0.01 0.08 -0.11 -0.04 2.12 2.05 2junA17 VAL 183 HG13 0.01 -0.04 -0.31 -0.04 0.97 0.59 2junA17 VAL 183 HG23 0.02 0.03 0.08 -0.04 0.95 1.05 2junA17 ASN 184 H -0.01 0.01 0.45 -0.55 8.53 8.44 2junA17 ASN 184 HA 0.01 0.24 0.84 -0.75 4.76 5.10 2junA17 ASN 184 HB2 -0.00 0.01 -0.16 -0.04 2.88 2.69 2junA17 ASN 184 HB3 -0.00 -0.10 0.12 -0.04 2.79 2.77 2junA17 ASN 184 HD21 -0.00 -0.06 0.04 -0.04 7.03 6.96 2junA17 ASN 184 HD22 -0.00 0.04 0.06 -0.04 7.74 7.80 2junA17 MET 185 H 0.01 0.53 0.32 -0.55 8.47 8.78 2junA17 MET 185 HA 0.04 0.29 0.89 -0.75 4.52 4.98 2junA17 MET 185 HB2 -0.03 -0.17 -0.39 -0.04 2.15 1.52 2junA17 MET 185 HB3 -0.01 0.00 -0.10 -0.04 2.03 1.88 2junA17 MET 185 HG2 0.01 0.23 0.08 -0.04 2.63 2.91 2junA17 MET 185 HG3 -0.01 -0.16 -0.22 -0.04 2.56 2.13 2junA17 MET 185 HE3 0.01 0.01 -0.12 -0.04 2.10 1.96 2junA17 TYR 186 H 0.09 0.25 0.20 -0.55 8.29 8.29 2junA17 TYR 186 HA -0.03 0.18 0.96 -0.75 4.56 4.91 2junA17 TYR 186 HB2 -0.01 0.04 -0.19 -0.04 3.06 2.86 2junA17 TYR 186 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.91 2junA17 TYR 186 HD2 -0.01 -0.08 -0.26 -0.04 7.15 6.76 2junA17 TYR 186 HE2 -0.01 -0.01 -0.19 -0.04 6.85 6.59 2junA17 CYS 187 H -0.58 0.84 0.25 -0.55 8.50 8.46 2junA17 CYS 187 HA -0.10 0.19 0.85 -0.75 4.58 4.77 2junA17 CYS 187 HB2 -0.07 0.02 -0.15 -0.04 2.97 2.73 2junA17 CYS 187 HB3 -0.18 0.02 -0.03 -0.04 2.97 2.73 2junA17 VAL 188 H -0.08 0.38 0.19 -0.55 8.24 8.18 2junA17 VAL 188 HA -0.03 0.17 0.68 -0.75 4.13 4.20 2junA17 VAL 188 HB -0.02 -0.04 0.27 -0.04 2.12 2.28 2junA17 VAL 188 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 2junA17 VAL 188 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 2junA17 THR 189 H -0.18 0.07 0.13 -0.55 8.28 7.76 2junA17 THR 189 HA -0.13 0.14 0.37 -0.75 4.39 4.02 2junA17 THR 189 HB -0.70 -0.06 0.00 -0.04 4.32 3.51 2junA17 THR 189 HG23 -0.18 0.03 0.01 -0.04 1.22 1.04 2junA17 ASP 190 H -0.23 -0.14 -0.74 -0.55 8.40 6.74 2junA17 ASP 190 HA -0.14 0.19 0.69 -0.75 4.63 4.62 2junA17 ASP 190 HB2 -0.12 -0.08 -0.16 -0.04 2.71 2.31 2junA17 ASP 190 HB3 -0.08 0.03 -0.16 -0.04 2.70 2.45 2junA17 ASP 191 H -0.23 -0.10 -0.39 -0.55 8.40 7.14 2junA17 ASP 191 HA -0.17 0.02 0.46 -0.75 4.63 4.18 2junA17 ASP 191 HB2 -0.04 -0.04 -0.45 -0.04 2.71 2.14 2junA17 ASP 191 HB3 0.00 0.06 0.33 -0.04 2.70 3.05 2junA17 GLN 192 H -0.41 -0.02 -0.19 -0.55 8.47 7.30 2junA17 GLN 192 HA -0.05 0.26 0.90 -0.75 4.36 4.72 2junA17 GLN 192 HB2 -0.11 -0.11 -0.22 -0.04 2.15 1.67 2junA17 GLN 192 HB3 -0.08 0.09 0.05 -0.04 2.02 2.03 2junA17 GLN 192 HG2 -0.01 0.18 0.23 -0.04 2.40 2.76 2junA17 GLN 192 HG3 -0.04 -0.08 -0.08 -0.04 2.39 2.14 2junA17 GLN 192 HE21 0.01 -0.14 0.18 -0.04 6.97 6.98 2junA17 GLN 192 HE22 -0.01 0.47 0.15 -0.04 7.69 8.25 2junA17 LEU 193 H -0.01 0.23 0.19 -0.55 8.37 8.24 2junA17 LEU 193 HA 0.04 0.16 0.93 -0.75 4.35 4.73 2junA17 LEU 193 HB2 0.04 0.03 0.14 -0.04 1.64 1.81 2junA17 LEU 193 HB3 0.05 0.02 0.08 -0.04 1.64 1.76 2junA17 LEU 193 HG 0.25 -0.05 -0.04 -0.04 1.64 1.75 2junA17 LEU 193 HD13 0.08 -0.00 0.04 -0.04 0.93 1.01 2junA17 LEU 193 HD23 0.17 0.04 0.00 -0.04 0.89 1.07 2junA17 ILE 194 H -0.03 0.68 0.15 -0.55 8.25 8.51 2junA17 ILE 194 HA -0.08 0.15 0.58 -0.75 4.18 4.08 2junA17 ILE 194 HB -0.30 -0.13 0.05 -0.04 1.89 1.46 2junA17 ILE 194 HG12 -0.15 -0.02 -0.50 -0.04 1.49 0.78 2junA17 ILE 194 HG13 -0.13 -0.05 -0.53 -0.04 1.21 0.45 2junA17 ILE 194 HG23 -0.44 0.03 -0.43 -0.04 0.93 0.06 2junA17 ILE 194 HD13 -0.36 0.01 -0.27 -0.04 0.88 0.21 2junA17 CYS 195 H -0.08 0.16 0.14 -0.55 8.50 8.18 2junA17 CYS 195 HA -0.03 0.02 1.12 -0.75 4.58 4.93 2junA17 CYS 195 HB2 -0.04 0.21 0.00 -0.04 2.97 3.10 2junA17 CYS 195 HB3 -0.00 0.08 -0.27 -0.04 2.97 2.74 2junA17 ALA 196 H -0.04 0.32 0.16 -0.55 8.40 8.29 2junA17 ALA 196 HA -0.03 0.12 0.34 -0.75 4.34 4.01 2junA17 ALA 196 HB3 -0.02 0.07 0.05 -0.04 1.41 1.46 2junA17 LEU 197 H -0.09 0.10 -0.35 -0.55 8.37 7.48 2junA17 LEU 197 HA -0.09 0.15 0.42 -0.75 4.35 4.07 2junA17 LEU 197 HB2 -0.16 0.04 0.04 -0.04 1.64 1.53 2junA17 LEU 197 HB3 -0.37 -0.01 -0.05 -0.04 1.64 1.17 2junA17 LEU 197 HG -0.20 -0.02 0.07 -0.04 1.64 1.44 2junA17 LEU 197 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 2junA17 LEU 197 HD23 -0.49 0.01 -0.03 -0.04 0.89 0.34 2junA17 CYS 198 H -0.08 0.44 -0.40 -0.55 8.50 7.90 2junA17 CYS 198 HA 0.02 0.13 0.54 -0.75 4.58 4.51 2junA17 CYS 198 HB2 -0.07 0.11 0.15 -0.04 2.97 3.12 2junA17 CYS 198 HB3 0.10 0.03 -0.09 -0.04 2.97 2.97 2junA17 LYS 199 H -0.02 0.27 -0.17 -0.55 8.42 7.95 2junA17 LYS 199 HA 0.08 -0.07 0.19 -0.75 4.32 3.76 2junA17 LYS 199 HB2 -0.00 -0.09 -0.02 -0.04 1.87 1.73 2junA17 LYS 199 HB3 0.00 0.09 -0.04 -0.04 1.79 1.80 2junA17 LYS 199 HG2 0.04 0.02 -0.02 -0.04 1.46 1.45 2junA17 LYS 199 HG3 0.06 0.08 0.01 -0.04 1.46 1.58 2junA17 LYS 199 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 2junA17 LYS 199 HD3 0.01 -0.09 -0.07 -0.04 1.68 1.49 2junA17 LYS 199 HE2 0.01 -0.03 -0.13 -0.04 2.99 2.79 2junA17 LYS 199 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2junA17 LEU 200 H -0.02 0.19 -0.43 -0.55 8.37 7.57 2junA17 LEU 200 HA -0.01 0.14 0.46 -0.75 4.35 4.19 2junA17 LEU 200 HB2 -0.02 0.07 0.05 -0.04 1.64 1.69 2junA17 LEU 200 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 2junA17 LEU 200 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 2junA17 LEU 200 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2junA17 LEU 200 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.63 2junA17 VAL 201 H -0.02 0.33 -0.12 -0.55 8.24 7.88 2junA17 VAL 201 HA -0.01 0.07 0.36 -0.75 4.13 3.79 2junA17 VAL 201 HB 0.01 -0.10 0.14 -0.04 2.12 2.13 2junA17 VAL 201 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.89 2junA17 VAL 201 HG23 -0.02 -0.02 0.11 -0.04 0.95 0.99 2junA17 GLY 202 H 0.00 0.16 -0.53 -0.55 8.43 7.52 2junA17 GLY 202 HA2 -0.03 0.08 0.20 -0.51 4.01 3.75 2junA17 GLY 202 HA3 -0.03 0.26 0.82 -0.51 4.01 4.55 2junA17 ARG 203 H 0.00 0.14 0.01 -0.55 8.46 8.06 2junA17 ARG 203 HA -0.13 0.09 0.33 -0.75 4.34 3.88 2junA17 ARG 203 HB2 0.15 0.07 0.13 -0.04 1.90 2.21 2junA17 ARG 203 HB3 0.06 -0.02 -0.03 -0.04 1.80 1.76 2junA17 ARG 203 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 2junA17 ARG 203 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 2junA17 ARG 203 HD2 0.12 -0.00 0.03 -0.04 3.22 3.32 2junA17 ARG 203 HD3 0.14 -0.06 0.00 -0.04 3.22 3.26 2junA17 HIS 204 H 0.05 0.22 -0.53 -0.55 8.41 7.60 2junA17 HIS 204 HA -0.36 0.17 0.67 -0.75 4.63 4.36 2junA17 HIS 204 HB2 -0.00 -0.07 -0.22 -0.04 3.26 2.93 2junA17 HIS 204 HB3 0.08 -0.01 0.00 -0.04 3.20 3.23 2junA17 HIS 204 HD2 -0.01 -0.09 -0.42 -0.04 6.97 6.41 2junA17 HIS 204 HE1 0.06 0.01 -0.17 -0.04 7.75 7.60 2junA17 ARG 205 H -0.11 0.47 -0.16 -0.55 8.46 8.10 2junA17 ARG 205 HA 0.01 0.21 0.64 -0.75 4.34 4.45 2junA17 ARG 205 HB2 -0.05 0.03 0.20 -0.04 1.90 2.04 2junA17 ARG 205 HB3 -0.03 0.01 0.01 -0.04 1.80 1.75 2junA17 ARG 205 HG2 -0.00 -0.02 0.08 -0.04 1.67 1.68 2junA17 ARG 205 HG3 -0.01 0.21 0.03 -0.04 1.67 1.86 2junA17 ARG 205 HD2 -0.01 0.11 -0.02 -0.04 3.22 3.26 2junA17 ARG 205 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 2junA17 ASP 206 H -0.10 0.12 0.04 -0.55 8.40 7.92 2junA17 ASP 206 HA 0.01 0.15 0.47 -0.75 4.63 4.50 2junA17 ASP 206 HB2 -0.06 -0.01 0.10 -0.04 2.71 2.70 2junA17 ASP 206 HB3 -0.01 0.00 -0.04 -0.04 2.70 2.61 2junA17 HIS 207 H 0.02 -0.07 -0.88 -0.55 8.41 6.94 2junA17 HIS 207 HA -0.00 0.07 0.48 -0.75 4.63 4.42 2junA17 HIS 207 HB2 0.07 0.06 -0.11 -0.04 3.26 3.24 2junA17 HIS 207 HB3 0.06 -0.10 -0.12 -0.04 3.20 2.99 2junA17 HIS 207 HD2 -0.04 0.07 -0.18 -0.04 6.97 6.77 2junA17 HIS 207 HE1 -0.24 0.02 -0.09 -0.04 7.75 7.39 2junA17 GLN 208 H 0.04 0.03 0.15 -0.55 8.47 8.14 2junA17 GLN 208 HA 0.05 0.23 0.77 -0.75 4.36 4.66 2junA17 GLN 208 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 2junA17 GLN 208 HB3 0.01 -0.11 0.27 -0.04 2.02 2.15 2junA17 GLN 208 HG2 0.03 0.09 -0.08 -0.04 2.40 2.40 2junA17 GLN 208 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 2junA17 GLN 208 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 2junA17 GLN 208 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2junA17 VAL 209 H 0.05 0.32 0.16 -0.55 8.24 8.22 2junA17 VAL 209 HA 0.06 0.19 1.03 -0.75 4.13 4.65 2junA17 VAL 209 HB 0.04 -0.02 0.18 -0.04 2.12 2.28 2junA17 VAL 209 HG13 0.05 -0.06 -0.32 -0.04 0.97 0.60 2junA17 VAL 209 HG23 0.04 0.01 -0.11 -0.04 0.95 0.84 2junA17 ALA 210 H 0.09 0.27 0.26 -0.55 8.40 8.47 2junA17 ALA 210 HA 0.04 0.20 0.96 -0.75 4.34 4.79 2junA17 ALA 210 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 2junA17 ALA 211 H 0.02 0.22 0.10 -0.55 8.40 8.19 2junA17 ALA 211 HA 0.02 0.17 0.93 -0.75 4.34 4.70 2junA17 ALA 211 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2junA17 LEU 212 H 0.01 0.26 0.08 -0.55 8.37 8.17 2junA17 LEU 212 HA 0.00 0.13 0.79 -0.75 4.35 4.51 2junA17 LEU 212 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 2junA17 LEU 212 HB3 0.00 0.03 0.16 -0.04 1.64 1.79 2junA17 LEU 212 HG -0.00 0.07 -0.05 -0.04 1.64 1.62 2junA17 LEU 212 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.82 2junA17 LEU 212 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2junA17 SER 213 H 0.00 0.25 0.19 -0.55 8.46 8.35 2junA17 SER 213 HA 0.00 0.22 0.91 -0.75 4.49 4.86 2junA17 SER 213 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 2junA17 SER 213 HB3 0.00 0.02 -0.02 -0.04 3.93 3.90 2junA17 GLU 214 H -0.00 0.12 0.06 -0.55 8.60 8.23 2junA17 GLU 214 HA -0.00 0.05 0.20 -0.75 4.29 3.78 2junA17 GLU 214 HB2 -0.00 -0.02 -0.46 -0.04 2.09 1.56 2junA17 GLU 214 HB3 -0.00 0.06 0.14 -0.04 1.99 2.15 2junA17 GLU 214 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 2junA17 GLU 214 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28