============================================================================= 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 1.108 8.717 -22.553 -99.200 -91.000 TYR 28 0.840 5.736 6.910 -20.421 -99.200 -91.000 HIS 37 0.900 12.360 3.559 -24.637 -99.200 -91.000 PHE 43 1.000 23.140 3.281 -26.754 -99.200 -91.000 HIS 46 0.900 14.577 6.691 -26.444 -99.200 -91.000 HIS 56 0.900 18.295 -12.052 -2.404 -99.200 -91.000 HIS 65 0.900 26.091 9.091 -10.553 -99.200 -91.000 TYR 73 0.840 11.756 0.858 -5.843 -99.200 -91.000 HIS 91 0.900 15.839 9.851 -9.248 -99.200 -91.000 HIS 94 0.900 11.730 11.728 -9.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2junA13 ALA 114 HA 0.00 -0.12 0.19 -0.75 4.34 3.65 2junA13 ALA 114 HB3 0.01 0.00 -0.02 -0.04 1.41 1.35 2junA13 GLU 115 H -0.01 0.06 0.06 -0.55 8.60 8.17 2junA13 GLU 115 HA -0.01 0.11 0.45 -0.75 4.29 4.08 2junA13 GLU 115 HB2 -0.03 -0.00 0.11 -0.04 2.09 2.13 2junA13 GLU 115 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.93 2junA13 GLU 115 HG2 -0.08 -0.02 -0.03 -0.04 2.34 2.17 2junA13 GLU 115 HG3 -0.10 0.01 -0.05 -0.04 2.34 2.16 2junA13 LYS 116 H -0.00 0.02 -0.01 -0.55 8.42 7.87 2junA13 LYS 116 HA 0.04 0.19 0.81 -0.75 4.32 4.60 2junA13 LYS 116 HB2 0.01 -0.07 0.04 -0.04 1.87 1.82 2junA13 LYS 116 HB3 0.03 0.09 -0.06 -0.04 1.79 1.81 2junA13 LYS 116 HG2 0.03 0.09 -0.03 -0.04 1.46 1.51 2junA13 LYS 116 HG3 -0.02 -0.08 -0.16 -0.04 1.46 1.15 2junA13 LYS 116 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2junA13 LYS 116 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 2junA13 LYS 116 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 2junA13 LYS 116 HE3 0.03 0.08 -0.04 -0.04 2.99 3.01 2junA13 VAL 117 H 0.04 0.24 0.13 -0.55 8.24 8.10 2junA13 VAL 117 HA 0.02 0.09 0.61 -0.75 4.13 4.09 2junA13 VAL 117 HB 0.01 0.01 -0.08 -0.04 2.12 2.03 2junA13 VAL 117 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2junA13 VAL 117 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 2junA13 LEU 118 H 0.02 0.16 0.14 -0.55 8.37 8.15 2junA13 LEU 118 HA 0.03 -0.02 0.71 -0.75 4.35 4.32 2junA13 LEU 118 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 2junA13 LEU 118 HB3 0.03 0.09 -0.06 -0.04 1.64 1.65 2junA13 LEU 118 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 2junA13 LEU 118 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2junA13 LEU 118 HD23 0.02 -0.02 -0.23 -0.04 0.89 0.61 2junA13 CYS 119 H 0.05 0.40 0.29 -0.55 8.50 8.70 2junA13 CYS 119 HA 0.11 0.10 0.35 -0.75 4.58 4.39 2junA13 CYS 119 HB2 0.07 -0.06 -0.30 -0.04 2.97 2.65 2junA13 CYS 119 HB3 0.06 -0.03 0.03 -0.04 2.97 2.99 2junA13 GLN 120 H 0.13 0.27 0.34 -0.55 8.47 8.67 2junA13 GLN 120 HA 0.08 0.10 0.44 -0.75 4.36 4.22 2junA13 GLN 120 HB2 0.09 0.09 0.21 -0.04 2.15 2.49 2junA13 GLN 120 HB3 0.18 -0.00 0.09 -0.04 2.02 2.25 2junA13 GLN 120 HG2 0.13 -0.01 0.06 -0.04 2.40 2.54 2junA13 GLN 120 HG3 0.07 -0.00 0.13 -0.04 2.39 2.55 2junA13 GLN 120 HE21 0.05 0.02 0.07 -0.04 6.97 7.07 2junA13 GLN 120 HE22 0.04 -0.00 0.05 -0.04 7.69 7.73 2junA13 PHE 121 H 0.29 -0.01 -0.34 -0.55 8.34 7.73 2junA13 PHE 121 HA -0.00 0.27 0.75 -0.75 4.62 4.88 2junA13 PHE 121 HB2 0.15 0.01 0.04 -0.04 3.15 3.31 2junA13 PHE 121 HB3 -0.32 -0.10 0.14 -0.04 3.06 2.75 2junA13 PHE 121 HD2 -0.14 -0.03 -0.02 -0.04 7.28 7.05 2junA13 PHE 121 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 2junA13 PHE 121 HZ -0.02 0.02 -0.02 -0.04 7.32 7.25 2junA13 CYS 122 H 0.01 0.45 -0.46 -0.55 8.50 7.95 2junA13 CYS 122 HA -0.05 0.15 0.96 -0.75 4.58 4.89 2junA13 CYS 122 HB2 0.03 0.33 0.12 -0.04 2.97 3.41 2junA13 CYS 122 HB3 -0.01 -0.15 0.11 -0.04 2.97 2.88 2junA13 ASP 123 H -0.07 0.16 0.04 -0.55 8.40 7.98 2junA13 ASP 123 HA -0.06 0.22 0.80 -0.75 4.63 4.82 2junA13 ASP 123 HB2 -0.15 0.02 -0.17 -0.04 2.71 2.38 2junA13 ASP 123 HB3 -0.09 0.01 0.11 -0.04 2.70 2.69 2junA13 GLN 124 H -0.03 -0.03 -0.17 -0.55 8.47 7.69 2junA13 GLN 124 HA -0.02 0.18 0.68 -0.75 4.36 4.44 2junA13 GLN 124 HB2 -0.01 -0.13 0.16 -0.04 2.15 2.12 2junA13 GLN 124 HB3 -0.01 0.17 -0.07 -0.04 2.02 2.06 2junA13 GLN 124 HG2 -0.02 0.08 -0.01 -0.04 2.40 2.41 2junA13 GLN 124 HG3 -0.02 -0.14 -0.08 -0.04 2.39 2.11 2junA13 GLN 124 HE21 -0.01 0.15 -0.06 -0.04 6.97 7.01 2junA13 GLN 124 HE22 -0.00 -0.08 -0.06 -0.04 7.69 7.51 2junA13 ASP 125 H -0.02 -0.14 -0.62 -0.55 8.40 7.08 2junA13 ASP 125 HA -0.01 -0.14 0.26 -0.75 4.63 3.99 2junA13 ASP 125 HB2 -0.02 -0.06 -0.33 -0.04 2.71 2.26 2junA13 ASP 125 HB3 -0.02 0.24 0.21 -0.04 2.70 3.10 2junA13 PRO 126 HA -0.01 0.03 0.35 -0.51 4.44 4.29 2junA13 PRO 126 HB2 -0.00 0.15 0.01 -0.04 2.28 2.39 2junA13 PRO 126 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2junA13 PRO 126 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 2junA13 PRO 126 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2junA13 PRO 126 HD2 -0.01 0.13 0.25 -0.04 3.68 4.01 2junA13 PRO 126 HD3 -0.01 0.08 0.19 -0.04 3.65 3.87 2junA13 ALA 127 H -0.00 0.17 0.13 -0.55 8.40 8.15 2junA13 ALA 127 HA -0.01 -0.08 0.60 -0.75 4.34 4.10 2junA13 ALA 127 HB3 0.00 0.08 0.10 -0.04 1.41 1.55 2junA13 GLN 128 H 0.01 0.02 0.17 -0.55 8.47 8.12 2junA13 GLN 128 HA 0.01 0.29 0.82 -0.75 4.36 4.73 2junA13 GLN 128 HB2 0.01 -0.03 0.10 -0.04 2.15 2.20 2junA13 GLN 128 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 2junA13 GLN 128 HG2 0.01 -0.01 0.17 -0.04 2.40 2.54 2junA13 GLN 128 HG3 0.01 0.11 0.02 -0.04 2.39 2.49 2junA13 GLN 128 HE21 0.00 0.10 0.03 -0.04 6.97 7.06 2junA13 GLN 128 HE22 0.01 -0.04 0.05 -0.04 7.69 7.66 2junA13 ASP 129 H 0.02 0.19 0.18 -0.55 8.40 8.25 2junA13 ASP 129 HA 0.03 -0.01 1.06 -0.75 4.63 4.96 2junA13 ASP 129 HB2 0.03 0.21 -0.06 -0.04 2.71 2.84 2junA13 ASP 129 HB3 0.02 0.01 -0.06 -0.04 2.70 2.64 2junA13 ALA 130 H 0.04 0.37 0.12 -0.55 8.40 8.39 2junA13 ALA 130 HA 0.05 -0.19 0.36 -0.75 4.34 3.81 2junA13 ALA 130 HB3 0.05 0.03 -0.29 -0.04 1.41 1.16 2junA13 VAL 131 H 0.03 -0.08 0.35 -0.55 8.24 8.00 2junA13 VAL 131 HA 0.04 0.32 0.93 -0.75 4.13 4.67 2junA13 VAL 131 HB 0.04 0.05 0.17 -0.04 2.12 2.34 2junA13 VAL 131 HG13 0.03 0.03 -0.07 -0.04 0.97 0.93 2junA13 VAL 131 HG23 0.02 -0.05 0.05 -0.04 0.95 0.93 2junA13 LYS 132 H 0.02 0.12 0.24 -0.55 8.42 8.24 2junA13 LYS 132 HA -0.01 0.22 0.85 -0.75 4.32 4.63 2junA13 LYS 132 HB2 0.01 -0.10 -0.06 -0.04 1.87 1.68 2junA13 LYS 132 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 2junA13 LYS 132 HG2 0.01 0.04 0.08 -0.04 1.46 1.55 2junA13 LYS 132 HG3 0.01 0.01 -0.22 -0.04 1.46 1.23 2junA13 LYS 132 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 2junA13 LYS 132 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2junA13 LYS 132 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2junA13 LYS 132 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2junA13 THR 133 H -0.01 0.19 0.13 -0.55 8.28 8.04 2junA13 THR 133 HA -0.08 0.02 0.81 -0.75 4.39 4.39 2junA13 THR 133 HB -0.02 -0.10 -0.06 -0.04 4.32 4.09 2junA13 THR 133 HG23 -0.08 0.04 -0.29 -0.04 1.22 0.85 2junA13 CYS 134 H -0.07 0.41 0.24 -0.55 8.50 8.53 2junA13 CYS 134 HA 0.06 0.12 0.94 -0.75 4.58 4.96 2junA13 CYS 134 HB2 0.25 0.05 -0.00 -0.04 2.97 3.23 2junA13 CYS 134 HB3 0.11 0.04 0.12 -0.04 2.97 3.20 2junA13 VAL 135 H 0.02 0.37 0.37 -0.55 8.24 8.45 2junA13 VAL 135 HA -0.02 0.13 0.48 -0.75 4.13 3.96 2junA13 VAL 135 HB -0.01 0.00 0.00 -0.04 2.12 2.07 2junA13 VAL 135 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 2junA13 VAL 135 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.75 2junA13 THR 136 H -0.06 0.26 0.12 -0.55 8.28 8.06 2junA13 THR 136 HA -0.09 0.10 0.36 -0.75 4.39 4.01 2junA13 THR 136 HB -0.37 0.01 0.04 -0.04 4.32 3.96 2junA13 THR 136 HG23 -0.22 0.04 0.07 -0.04 1.22 1.06 2junA13 CYS 137 H -0.03 -0.07 -0.77 -0.55 8.50 7.09 2junA13 CYS 137 HA -0.01 0.20 0.61 -0.75 4.58 4.62 2junA13 CYS 137 HB2 0.04 -0.05 0.02 -0.04 2.97 2.94 2junA13 CYS 137 HB3 0.02 0.02 -0.04 -0.04 2.97 2.93 2junA13 GLU 138 H -0.05 0.09 -0.24 -0.55 8.60 7.85 2junA13 GLU 138 HA -0.06 -0.02 0.35 -0.75 4.29 3.81 2junA13 GLU 138 HB2 -0.05 0.02 -0.45 -0.04 2.09 1.58 2junA13 GLU 138 HB3 -0.05 0.05 0.25 -0.04 1.99 2.20 2junA13 GLU 138 HG2 -0.05 -0.06 0.10 -0.04 2.34 2.29 2junA13 GLU 138 HG3 -0.05 -0.00 0.02 -0.04 2.34 2.27 2junA13 VAL 139 H -0.15 0.26 -0.08 -0.55 8.24 7.72 2junA13 VAL 139 HA -0.21 0.13 0.63 -0.75 4.13 3.93 2junA13 VAL 139 HB -0.64 -0.08 -0.18 -0.04 2.12 1.17 2junA13 VAL 139 HG13 -0.52 0.01 -0.04 -0.04 0.97 0.39 2junA13 VAL 139 HG23 -0.12 0.10 -0.34 -0.04 0.95 0.56 2junA13 SER 140 H -0.31 0.21 0.14 -0.55 8.46 7.95 2junA13 SER 140 HA -0.22 0.03 1.05 -0.75 4.49 4.60 2junA13 SER 140 HB2 -0.12 -0.10 0.07 -0.04 3.95 3.76 2junA13 SER 140 HB3 -0.10 0.01 0.22 -0.04 3.93 4.02 2junA13 TYR 141 H -0.09 0.30 0.26 -0.55 8.29 8.21 2junA13 TYR 141 HA 0.01 0.10 0.86 -0.75 4.56 4.77 2junA13 TYR 141 HB2 -0.07 0.03 -0.07 -0.04 3.06 2.91 2junA13 TYR 141 HB3 -0.01 -0.16 0.09 -0.04 2.98 2.85 2junA13 TYR 141 HD2 -0.04 -0.02 -0.04 -0.04 7.15 7.01 2junA13 TYR 141 HE2 -0.16 0.03 -0.09 -0.04 6.85 6.58 2junA13 CYS 142 H 0.14 0.07 0.10 -0.55 8.50 8.27 2junA13 CYS 142 HA 0.05 0.03 0.95 -0.75 4.58 4.86 2junA13 CYS 142 HB2 0.03 0.15 0.21 -0.04 2.97 3.32 2junA13 CYS 142 HB3 0.06 0.02 -0.31 -0.04 2.97 2.70 2junA13 ASP 143 H 0.02 0.23 0.21 -0.55 8.40 8.32 2junA13 ASP 143 HA 0.00 0.14 0.36 -0.75 4.63 4.38 2junA13 ASP 143 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 2junA13 ASP 143 HB3 0.01 -0.04 0.15 -0.04 2.70 2.77 2junA13 GLU 144 H 0.01 0.05 -0.10 -0.55 8.60 8.01 2junA13 GLU 144 HA -0.01 0.15 0.35 -0.75 4.29 4.03 2junA13 GLU 144 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 2junA13 GLU 144 HB3 -0.00 -0.13 0.09 -0.04 1.99 1.91 2junA13 GLU 144 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.22 2junA13 GLU 144 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2junA13 CYS 145 H -0.01 0.01 -0.13 -0.55 8.50 7.83 2junA13 CYS 145 HA -0.04 0.11 0.36 -0.75 4.58 4.25 2junA13 CYS 145 HB2 -0.05 -0.10 0.07 -0.04 2.97 2.85 2junA13 CYS 145 HB3 -0.20 0.10 0.02 -0.04 2.97 2.85 2junA13 LEU 146 H -0.02 0.46 -0.31 -0.55 8.37 7.96 2junA13 LEU 146 HA -0.19 -0.05 0.25 -0.75 4.35 3.60 2junA13 LEU 146 HB2 -0.04 0.01 -0.07 -0.04 1.64 1.50 2junA13 LEU 146 HB3 -0.03 0.13 0.09 -0.04 1.64 1.79 2junA13 LEU 146 HG -0.15 0.06 -0.07 -0.04 1.64 1.44 2junA13 LEU 146 HD13 -0.18 -0.03 -0.12 -0.04 0.93 0.56 2junA13 LEU 146 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 2junA13 LYS 147 H -0.03 0.40 -0.62 -0.55 8.42 7.61 2junA13 LYS 147 HA -0.00 0.08 0.44 -0.75 4.32 4.08 2junA13 LYS 147 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 2junA13 LYS 147 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 2junA13 LYS 147 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.43 2junA13 LYS 147 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 2junA13 LYS 147 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 2junA13 LYS 147 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.58 2junA13 LYS 147 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2junA13 LYS 147 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2junA13 ALA 148 H -0.03 0.29 0.00 -0.55 8.40 8.12 2junA13 ALA 148 HA -0.01 0.04 0.41 -0.75 4.34 4.03 2junA13 ALA 148 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.40 2junA13 THR 149 H -0.04 0.61 -0.03 -0.55 8.28 8.27 2junA13 THR 149 HA 0.03 0.02 0.35 -0.75 4.39 4.04 2junA13 THR 149 HB 0.12 -0.03 -0.09 -0.04 4.32 4.29 2junA13 THR 149 HG23 -0.08 -0.02 -0.07 -0.04 1.22 1.01 2junA13 HIS 150 H 0.01 0.41 -0.38 -0.55 8.41 7.91 2junA13 HIS 150 HA -0.21 0.16 0.84 -0.75 4.63 4.67 2junA13 HIS 150 HB2 -0.05 0.20 0.20 -0.04 3.26 3.58 2junA13 HIS 150 HB3 -0.12 -0.10 0.03 -0.04 3.20 2.96 2junA13 HIS 150 HD2 -0.12 0.11 -0.75 -0.04 6.97 6.16 2junA13 HIS 150 HE1 0.12 -0.11 -0.12 -0.04 7.75 7.60 2junA13 PRO 151 HA -0.00 0.12 0.44 -0.51 4.44 4.49 2junA13 PRO 151 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.17 2junA13 PRO 151 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2junA13 PRO 151 HG2 -0.06 -0.02 -0.03 -0.04 2.03 1.88 2junA13 PRO 151 HG3 -0.03 0.02 0.03 -0.04 2.03 2.00 2junA13 PRO 151 HD2 -0.12 0.02 0.22 -0.04 3.68 3.75 2junA13 PRO 151 HD3 -0.02 0.37 -0.24 -0.04 3.65 3.71 2junA13 ASN 152 H -0.01 0.11 0.15 -0.55 8.53 8.23 2junA13 ASN 152 HA -0.01 -0.07 0.41 -0.75 4.76 4.34 2junA13 ASN 152 HB2 -0.00 0.02 0.20 -0.04 2.88 3.06 2junA13 ASN 152 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.81 2junA13 ASN 152 HD21 0.00 -0.04 0.06 -0.04 7.03 7.02 2junA13 ASN 152 HD22 0.00 0.00 0.04 -0.04 7.74 7.75 2junA13 LYS 153 H -0.02 0.01 0.28 -0.55 8.42 8.13 2junA13 LYS 153 HA -0.01 0.19 0.71 -0.75 4.32 4.45 2junA13 LYS 153 HB2 -0.08 0.02 0.06 -0.04 1.87 1.84 2junA13 LYS 153 HB3 -0.05 0.04 0.21 -0.04 1.79 1.95 2junA13 LYS 153 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.40 2junA13 LYS 153 HG3 -0.04 0.03 -0.47 -0.04 1.46 0.94 2junA13 LYS 153 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 2junA13 LYS 153 HD3 -0.08 0.17 0.08 -0.04 1.68 1.80 2junA13 LYS 153 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2junA13 LYS 153 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.88 2junA13 LYS 154 H -0.00 -0.04 0.05 -0.55 8.42 7.87 2junA13 LYS 154 HA 0.04 -0.04 -0.02 -0.75 4.32 3.54 2junA13 LYS 154 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2junA13 LYS 154 HB3 0.03 0.08 0.01 -0.04 1.79 1.86 2junA13 LYS 154 HG2 0.03 -0.21 0.07 -0.04 1.46 1.31 2junA13 LYS 154 HG3 0.01 0.07 0.04 -0.04 1.46 1.54 2junA13 LYS 154 HD2 0.03 0.09 0.04 -0.04 1.69 1.82 2junA13 LYS 154 HD3 0.06 -0.13 0.11 -0.04 1.68 1.68 2junA13 LYS 154 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 2junA13 LYS 154 HE3 0.03 0.05 0.02 -0.04 2.99 3.05 2junA13 PRO 155 HA 0.06 -0.07 0.36 -0.51 4.44 4.29 2junA13 PRO 155 HB2 0.08 0.04 -0.02 -0.04 2.28 2.33 2junA13 PRO 155 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 2junA13 PRO 155 HG2 0.05 0.07 0.10 -0.04 2.03 2.21 2junA13 PRO 155 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 2junA13 PRO 155 HD2 0.03 0.17 0.27 -0.04 3.68 4.11 2junA13 PRO 155 HD3 0.03 0.04 0.18 -0.04 3.65 3.86 2junA13 PHE 156 H 0.13 0.05 0.12 -0.55 8.34 8.09 2junA13 PHE 156 HA 0.00 -0.06 0.41 -0.75 4.62 4.22 2junA13 PHE 156 HB2 0.00 -0.06 -0.14 -0.04 3.15 2.91 2junA13 PHE 156 HB3 -0.00 0.30 0.28 -0.04 3.06 3.59 2junA13 PHE 156 HD2 0.00 0.05 0.03 -0.04 7.28 7.32 2junA13 PHE 156 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 2junA13 PHE 156 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 2junA13 THR 157 H -0.13 0.03 0.02 -0.55 8.28 7.64 2junA13 THR 157 HA -0.09 0.37 0.15 -0.75 4.39 4.07 2junA13 THR 157 HB -0.19 0.18 0.03 -0.04 4.32 4.29 2junA13 THR 157 HG23 -0.06 0.03 -0.10 -0.04 1.22 1.05 2junA13 GLY 158 H -0.77 -0.12 -0.53 -0.55 8.43 6.47 2junA13 GLY 158 HA2 -0.61 0.01 0.19 -0.51 4.01 3.09 2junA13 GLY 158 HA3 -0.15 0.28 0.83 -0.51 4.01 4.45 2junA13 HIS 159 H -0.36 -0.01 -0.05 -0.55 8.41 7.45 2junA13 HIS 159 HA -0.22 0.20 0.95 -0.75 4.63 4.80 2junA13 HIS 159 HB2 -0.53 -0.02 -0.02 -0.04 3.26 2.65 2junA13 HIS 159 HB3 -0.33 -0.03 -0.10 -0.04 3.20 2.70 2junA13 HIS 159 HD2 -0.23 0.06 -0.62 -0.04 6.97 6.14 2junA13 HIS 159 HE1 -0.01 0.02 -0.10 -0.04 7.75 7.62 2junA13 ARG 160 H -0.12 0.15 0.18 -0.55 8.46 8.12 2junA13 ARG 160 HA 0.00 0.19 0.86 -0.75 4.34 4.64 2junA13 ARG 160 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.89 2junA13 ARG 160 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 2junA13 ARG 160 HG2 0.11 0.04 -0.11 -0.04 1.67 1.67 2junA13 ARG 160 HG3 0.00 0.03 -0.08 -0.04 1.67 1.58 2junA13 ARG 160 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 2junA13 ARG 160 HD3 0.11 0.04 -0.03 -0.04 3.22 3.30 2junA13 LEU 161 H 0.03 0.25 0.22 -0.55 8.37 8.32 2junA13 LEU 161 HA 0.03 -0.16 0.93 -0.75 4.35 4.39 2junA13 LEU 161 HB2 0.04 0.07 0.03 -0.04 1.64 1.75 2junA13 LEU 161 HB3 0.04 0.22 0.32 -0.04 1.64 2.17 2junA13 LEU 161 HG 0.12 0.01 -0.35 -0.04 1.64 1.39 2junA13 LEU 161 HD13 0.09 0.01 -0.24 -0.04 0.93 0.74 2junA13 LEU 161 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.76 2junA13 ILE 162 H 0.02 0.34 0.24 -0.55 8.25 8.30 2junA13 ILE 162 HA 0.02 0.06 0.85 -0.75 4.18 4.35 2junA13 ILE 162 HB -0.00 0.06 -0.02 -0.04 1.89 1.89 2junA13 ILE 162 HG12 0.12 -0.01 -0.08 -0.04 1.49 1.48 2junA13 ILE 162 HG13 0.05 -0.10 -0.21 -0.04 1.21 0.90 2junA13 ILE 162 HG23 -0.01 0.03 0.04 -0.04 0.93 0.96 2junA13 ILE 162 HD13 0.05 0.03 -0.14 -0.04 0.88 0.77 2junA13 GLU 163 H 0.00 -0.02 0.14 -0.55 8.60 8.18 2junA13 GLU 163 HA 0.01 0.06 0.38 -0.75 4.29 3.98 2junA13 GLU 163 HB2 0.01 0.01 0.07 -0.04 2.09 2.13 2junA13 GLU 163 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 2junA13 GLU 163 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 2junA13 GLU 163 HG3 0.01 0.07 -0.36 -0.04 2.34 2.01 2junA13 PRO 164 HA -0.02 0.10 0.47 -0.51 4.44 4.48 2junA13 PRO 164 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 2junA13 PRO 164 HB3 0.01 0.05 0.18 -0.04 2.02 2.21 2junA13 PRO 164 HG2 0.02 -0.03 0.00 -0.04 2.03 1.98 2junA13 PRO 164 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 2junA13 PRO 164 HD2 0.01 0.01 0.20 -0.04 3.68 3.87 2junA13 PRO 164 HD3 0.01 0.28 0.22 -0.04 3.65 4.12 2junA13 ILE 165 H 0.01 0.19 0.10 -0.55 8.25 8.00 2junA13 ILE 165 HA 0.03 0.15 0.91 -0.75 4.18 4.52 2junA13 ILE 165 HB 0.06 0.02 0.01 -0.04 1.89 1.93 2junA13 ILE 165 HG12 0.05 0.02 -0.04 -0.04 1.49 1.48 2junA13 ILE 165 HG13 0.05 -0.08 -0.21 -0.04 1.21 0.93 2junA13 ILE 165 HG23 0.05 0.03 0.15 -0.04 0.93 1.11 2junA13 ILE 165 HD13 0.11 0.02 -0.04 -0.04 0.88 0.93 2junA13 PRO 166 HA 0.02 0.12 0.44 -0.51 4.44 4.51 2junA13 PRO 166 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 2junA13 PRO 166 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2junA13 PRO 166 HG2 0.03 -0.20 0.12 -0.04 2.03 1.94 2junA13 PRO 166 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 2junA13 PRO 166 HD2 0.02 0.15 0.15 -0.04 3.68 3.96 2junA13 PRO 166 HD3 0.02 0.13 -0.43 -0.04 3.65 3.33 2junA13 ASP 167 H 0.03 0.01 -0.09 -0.55 8.40 7.81 2junA13 ASP 167 HA 0.02 0.25 0.55 -0.75 4.63 4.70 2junA13 ASP 167 HB2 0.03 0.18 -0.10 -0.04 2.71 2.77 2junA13 ASP 167 HB3 0.04 -0.19 0.03 -0.04 2.70 2.54 2junA13 SER 168 H 0.05 0.02 0.16 -0.55 8.46 8.14 2junA13 SER 168 HA 0.05 -0.12 0.41 -0.75 4.49 4.07 2junA13 SER 168 HB2 0.07 0.16 -0.27 -0.04 3.95 3.87 2junA13 SER 168 HB3 0.07 0.08 0.21 -0.04 3.93 4.24 2junA13 HIS 169 H 0.10 -0.13 -0.00 -0.55 8.41 7.83 2junA13 HIS 169 HA 0.01 0.23 0.60 -0.75 4.63 4.72 2junA13 HIS 169 HB2 0.01 0.14 -0.37 -0.04 3.26 3.00 2junA13 HIS 169 HB3 0.01 -0.04 0.01 -0.04 3.20 3.13 2junA13 HIS 169 HD2 0.01 -0.03 0.07 -0.04 6.97 6.97 2junA13 HIS 169 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 2junA13 ILE 170 H 0.02 -0.12 0.06 -0.55 8.25 7.66 2junA13 ILE 170 HA -0.04 0.16 0.43 -0.75 4.18 3.98 2junA13 ILE 170 HB 0.03 0.27 0.03 -0.04 1.89 2.17 2junA13 ILE 170 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 2junA13 ILE 170 HG13 -0.00 0.03 0.12 -0.04 1.21 1.31 2junA13 ILE 170 HG23 0.04 -0.06 -0.11 -0.04 0.93 0.76 2junA13 ILE 170 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 2junA13 ARG 171 H 0.02 -0.28 0.21 -0.55 8.46 7.86 2junA13 ARG 171 HA 0.00 0.20 0.68 -0.75 4.34 4.47 2junA13 ARG 171 HB2 0.01 -0.02 -0.25 -0.04 1.90 1.59 2junA13 ARG 171 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 2junA13 ARG 171 HG2 0.01 0.05 0.02 -0.04 1.67 1.70 2junA13 ARG 171 HG3 0.00 0.03 0.16 -0.04 1.67 1.82 2junA13 ARG 171 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2junA13 ARG 171 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2junA13 GLY 172 H 0.03 -0.16 0.22 -0.55 8.43 7.97 2junA13 GLY 172 HA2 0.03 -0.16 0.49 -0.51 4.01 3.85 2junA13 GLY 172 HA3 0.02 0.21 0.51 -0.51 4.01 4.25 2junA13 LEU 173 H 0.02 0.06 0.21 -0.55 8.37 8.12 2junA13 LEU 173 HA 0.02 0.15 0.71 -0.75 4.35 4.47 2junA13 LEU 173 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 2junA13 LEU 173 HB3 0.01 0.18 0.08 -0.04 1.64 1.88 2junA13 LEU 173 HG 0.01 0.01 0.10 -0.04 1.64 1.73 2junA13 LEU 173 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2junA13 LEU 173 HD23 0.02 0.01 0.03 -0.04 0.89 0.92 2junA13 MET 174 H 0.01 0.11 0.19 -0.55 8.47 8.23 2junA13 MET 174 HA 0.02 0.09 0.88 -0.75 4.52 4.75 2junA13 MET 174 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 2junA13 MET 174 HB3 0.02 0.06 -0.02 -0.04 2.03 2.05 2junA13 MET 174 HG2 0.03 0.04 0.03 -0.04 2.63 2.69 2junA13 MET 174 HG3 0.02 0.04 -0.07 -0.04 2.56 2.50 2junA13 MET 174 HE3 0.01 0.02 -0.01 -0.04 2.10 2.09 2junA13 CYS 175 H 0.05 0.22 0.13 -0.55 8.50 8.35 2junA13 CYS 175 HA 0.02 0.08 0.39 -0.75 4.58 4.32 2junA13 CYS 175 HB2 0.12 0.20 0.15 -0.04 2.97 3.40 2junA13 CYS 175 HB3 0.11 -0.12 0.02 -0.04 2.97 2.95 2junA13 LEU 176 H -0.02 0.06 0.17 -0.55 8.37 8.03 2junA13 LEU 176 HA -0.02 0.16 0.45 -0.75 4.35 4.19 2junA13 LEU 176 HB2 -0.04 -0.07 0.22 -0.04 1.64 1.71 2junA13 LEU 176 HB3 -0.09 0.03 0.06 -0.04 1.64 1.59 2junA13 LEU 176 HG 0.00 0.12 0.17 -0.04 1.64 1.89 2junA13 LEU 176 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 2junA13 LEU 176 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 2junA13 GLU 177 H -0.35 0.05 -0.09 -0.55 8.60 7.65 2junA13 GLU 177 HA -0.10 0.27 0.77 -0.75 4.29 4.47 2junA13 GLU 177 HB2 -0.24 -0.04 0.07 -0.04 2.09 1.84 2junA13 GLU 177 HB3 -0.13 0.01 0.21 -0.04 1.99 2.04 2junA13 GLU 177 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 2junA13 GLU 177 HG3 -0.07 0.11 -0.33 -0.04 2.34 2.01 2junA13 HIS 178 H -0.05 0.28 -0.47 -0.55 8.41 7.62 2junA13 HIS 178 HA 0.00 0.17 0.82 -0.75 4.63 4.87 2junA13 HIS 178 HB2 -0.00 -0.06 0.14 -0.04 3.26 3.30 2junA13 HIS 178 HB3 -0.00 0.03 0.14 -0.04 3.20 3.32 2junA13 HIS 178 HD2 0.00 -0.09 -0.04 -0.04 6.97 6.80 2junA13 HIS 178 HE1 0.01 0.07 -0.04 -0.04 7.75 7.74 2junA13 GLU 179 H 0.06 0.22 -0.04 -0.55 8.60 8.29 2junA13 GLU 179 HA 0.03 0.15 0.49 -0.75 4.29 4.21 2junA13 GLU 179 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 2junA13 GLU 179 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2junA13 GLU 179 HG2 0.01 0.04 -0.02 -0.04 2.34 2.34 2junA13 GLU 179 HG3 0.03 -0.16 0.00 -0.04 2.34 2.17 2junA13 ASP 180 H 0.05 0.01 -0.10 -0.55 8.40 7.82 2junA13 ASP 180 HA 0.02 0.15 0.46 -0.75 4.63 4.50 2junA13 ASP 180 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 2junA13 ASP 180 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2junA13 GLU 181 H 0.05 0.05 -0.58 -0.55 8.60 7.57 2junA13 GLU 181 HA -0.00 0.18 0.85 -0.75 4.29 4.56 2junA13 GLU 181 HB2 -0.04 -0.06 -0.10 -0.04 2.09 1.84 2junA13 GLU 181 HB3 -0.05 -0.09 0.04 -0.04 1.99 1.86 2junA13 GLU 181 HG2 -0.02 0.13 -0.00 -0.04 2.34 2.40 2junA13 GLU 181 HG3 -0.05 -0.11 -0.01 -0.04 2.34 2.12 2junA13 LYS 182 H 0.01 0.15 0.05 -0.55 8.42 8.07 2junA13 LYS 182 HA 0.02 0.09 0.55 -0.75 4.32 4.23 2junA13 LYS 182 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 2junA13 LYS 182 HB3 0.01 0.10 0.04 -0.04 1.79 1.89 2junA13 LYS 182 HG2 0.01 0.11 0.02 -0.04 1.46 1.56 2junA13 LYS 182 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 2junA13 LYS 182 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2junA13 LYS 182 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2junA13 LYS 182 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2junA13 LYS 182 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 2junA13 VAL 183 H 0.01 0.29 0.17 -0.55 8.24 8.16 2junA13 VAL 183 HA -0.01 -0.09 0.64 -0.75 4.13 3.92 2junA13 VAL 183 HB -0.01 0.11 -0.13 -0.04 2.12 2.05 2junA13 VAL 183 HG13 0.00 -0.03 -0.25 -0.04 0.97 0.66 2junA13 VAL 183 HG23 0.01 0.04 0.10 -0.04 0.95 1.06 2junA13 ASN 184 H -0.01 0.01 0.37 -0.55 8.53 8.36 2junA13 ASN 184 HA 0.02 0.24 0.83 -0.75 4.76 5.10 2junA13 ASN 184 HB2 0.00 -0.02 -0.18 -0.04 2.88 2.64 2junA13 ASN 184 HB3 0.00 -0.06 0.08 -0.04 2.79 2.78 2junA13 ASN 184 HD21 0.01 0.11 0.04 -0.04 7.03 7.14 2junA13 ASN 184 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2junA13 MET 185 H -0.00 0.54 0.27 -0.55 8.47 8.74 2junA13 MET 185 HA 0.04 0.29 0.91 -0.75 4.52 5.01 2junA13 MET 185 HB2 -0.03 -0.15 -0.40 -0.04 2.15 1.52 2junA13 MET 185 HB3 -0.00 0.02 -0.12 -0.04 2.03 1.88 2junA13 MET 185 HG2 0.02 0.19 0.04 -0.04 2.63 2.83 2junA13 MET 185 HG3 -0.00 -0.13 -0.26 -0.04 2.56 2.12 2junA13 MET 185 HE3 0.02 0.03 -0.09 -0.04 2.10 2.01 2junA13 TYR 186 H 0.11 0.24 0.19 -0.55 8.29 8.27 2junA13 TYR 186 HA -0.02 0.18 0.95 -0.75 4.56 4.92 2junA13 TYR 186 HB2 -0.00 0.01 -0.21 -0.04 3.06 2.82 2junA13 TYR 186 HB3 -0.00 -0.05 0.03 -0.04 2.98 2.92 2junA13 TYR 186 HD2 0.00 -0.08 -0.39 -0.04 7.15 6.64 2junA13 TYR 186 HE2 0.00 -0.00 -0.12 -0.04 6.85 6.69 2junA13 CYS 187 H -0.35 0.84 0.23 -0.55 8.50 8.67 2junA13 CYS 187 HA 0.10 0.21 0.85 -0.75 4.58 4.99 2junA13 CYS 187 HB2 0.04 0.02 -0.16 -0.04 2.97 2.83 2junA13 CYS 187 HB3 -0.04 0.00 -0.05 -0.04 2.97 2.84 2junA13 VAL 188 H 0.07 0.39 0.18 -0.55 8.24 8.34 2junA13 VAL 188 HA 0.17 0.20 0.70 -0.75 4.13 4.45 2junA13 VAL 188 HB 0.03 -0.08 0.25 -0.04 2.12 2.28 2junA13 VAL 188 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2junA13 VAL 188 HG23 0.07 0.03 0.09 -0.04 0.95 1.09 2junA13 THR 189 H -0.09 0.09 0.11 -0.55 8.28 7.84 2junA13 THR 189 HA -0.08 0.12 0.35 -0.75 4.39 4.03 2junA13 THR 189 HB -0.63 -0.05 -0.01 -0.04 4.32 3.58 2junA13 THR 189 HG23 -0.16 0.02 -0.00 -0.04 1.22 1.04 2junA13 ASP 190 H -0.10 -0.10 -0.71 -0.55 8.40 6.94 2junA13 ASP 190 HA -0.07 0.18 0.67 -0.75 4.63 4.65 2junA13 ASP 190 HB2 -0.02 -0.07 -0.17 -0.04 2.71 2.40 2junA13 ASP 190 HB3 -0.03 0.01 -0.17 -0.04 2.70 2.46 2junA13 ASP 191 H -0.01 -0.08 -0.44 -0.55 8.40 7.32 2junA13 ASP 191 HA 0.22 0.06 0.44 -0.75 4.63 4.60 2junA13 ASP 191 HB2 0.04 -0.03 -0.32 -0.04 2.71 2.36 2junA13 ASP 191 HB3 0.04 0.01 0.12 -0.04 2.70 2.84 2junA13 GLN 192 H -0.27 -0.01 -0.25 -0.55 8.47 7.39 2junA13 GLN 192 HA -0.31 0.24 0.82 -0.75 4.36 4.36 2junA13 GLN 192 HB2 -0.11 -0.10 -0.27 -0.04 2.15 1.62 2junA13 GLN 192 HB3 -0.14 0.10 -0.07 -0.04 2.02 1.88 2junA13 GLN 192 HG2 -0.07 0.12 0.10 -0.04 2.40 2.50 2junA13 GLN 192 HG3 -0.05 0.00 -0.21 -0.04 2.39 2.09 2junA13 GLN 192 HE21 -0.01 -0.13 0.17 -0.04 6.97 6.95 2junA13 GLN 192 HE22 -0.00 0.15 0.09 -0.04 7.69 7.89 2junA13 LEU 193 H -0.21 0.26 0.12 -0.55 8.37 8.00 2junA13 LEU 193 HA -0.29 0.16 0.89 -0.75 4.35 4.35 2junA13 LEU 193 HB2 -0.07 0.16 0.09 -0.04 1.64 1.79 2junA13 LEU 193 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.57 2junA13 LEU 193 HG -0.01 -0.05 -0.10 -0.04 1.64 1.44 2junA13 LEU 193 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2junA13 LEU 193 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 2junA13 ILE 194 H -0.09 0.72 0.15 -0.55 8.25 8.48 2junA13 ILE 194 HA -0.10 0.13 0.64 -0.75 4.18 4.10 2junA13 ILE 194 HB -0.31 -0.14 0.06 -0.04 1.89 1.46 2junA13 ILE 194 HG12 -0.14 -0.01 -0.51 -0.04 1.49 0.78 2junA13 ILE 194 HG13 -0.13 -0.05 -0.53 -0.04 1.21 0.46 2junA13 ILE 194 HG23 -0.43 0.04 -0.42 -0.04 0.93 0.08 2junA13 ILE 194 HD13 -0.31 0.01 -0.27 -0.04 0.88 0.26 2junA13 CYS 195 H -0.07 0.16 0.17 -0.55 8.50 8.21 2junA13 CYS 195 HA -0.03 0.03 1.15 -0.75 4.58 4.98 2junA13 CYS 195 HB2 -0.03 0.24 0.09 -0.04 2.97 3.24 2junA13 CYS 195 HB3 0.01 0.06 -0.18 -0.04 2.97 2.81 2junA13 ALA 196 H -0.03 0.30 0.17 -0.55 8.40 8.29 2junA13 ALA 196 HA -0.02 0.12 0.34 -0.75 4.34 4.03 2junA13 ALA 196 HB3 -0.02 0.07 0.06 -0.04 1.41 1.48 2junA13 LEU 197 H -0.08 0.10 -0.36 -0.55 8.37 7.48 2junA13 LEU 197 HA -0.08 0.16 0.44 -0.75 4.35 4.11 2junA13 LEU 197 HB2 -0.14 0.04 0.05 -0.04 1.64 1.55 2junA13 LEU 197 HB3 -0.31 -0.01 -0.04 -0.04 1.64 1.24 2junA13 LEU 197 HG -0.19 -0.02 0.07 -0.04 1.64 1.46 2junA13 LEU 197 HD13 -0.08 0.02 0.01 -0.04 0.93 0.83 2junA13 LEU 197 HD23 -0.46 0.01 -0.03 -0.04 0.89 0.37 2junA13 CYS 198 H -0.07 0.46 -0.35 -0.55 8.50 7.99 2junA13 CYS 198 HA 0.03 0.13 0.55 -0.75 4.58 4.54 2junA13 CYS 198 HB2 -0.07 0.10 0.17 -0.04 2.97 3.13 2junA13 CYS 198 HB3 0.09 0.03 -0.08 -0.04 2.97 2.97 2junA13 LYS 199 H -0.02 0.28 -0.17 -0.55 8.42 7.95 2junA13 LYS 199 HA 0.08 -0.07 0.18 -0.75 4.32 3.76 2junA13 LYS 199 HB2 0.01 -0.08 -0.02 -0.04 1.87 1.73 2junA13 LYS 199 HB3 0.01 0.10 -0.05 -0.04 1.79 1.80 2junA13 LYS 199 HG2 0.05 0.02 -0.04 -0.04 1.46 1.44 2junA13 LYS 199 HG3 0.08 0.08 -0.01 -0.04 1.46 1.57 2junA13 LYS 199 HD2 0.04 0.04 -0.01 -0.04 1.69 1.72 2junA13 LYS 199 HD3 0.02 -0.09 -0.06 -0.04 1.68 1.51 2junA13 LYS 199 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.81 2junA13 LYS 199 HE3 0.02 0.07 0.01 -0.04 2.99 3.05 2junA13 LEU 200 H -0.01 0.16 -0.44 -0.55 8.37 7.53 2junA13 LEU 200 HA -0.01 0.15 0.47 -0.75 4.35 4.21 2junA13 LEU 200 HB2 -0.03 0.14 0.13 -0.04 1.64 1.84 2junA13 LEU 200 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 2junA13 LEU 200 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 2junA13 LEU 200 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2junA13 LEU 200 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 2junA13 VAL 201 H -0.02 0.32 -0.13 -0.55 8.24 7.86 2junA13 VAL 201 HA -0.01 0.07 0.37 -0.75 4.13 3.80 2junA13 VAL 201 HB 0.01 -0.11 0.15 -0.04 2.12 2.14 2junA13 VAL 201 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 2junA13 VAL 201 HG23 -0.02 -0.02 0.12 -0.04 0.95 0.98 2junA13 GLY 202 H 0.01 0.17 -0.44 -0.55 8.43 7.62 2junA13 GLY 202 HA2 -0.03 0.07 0.22 -0.51 4.01 3.77 2junA13 GLY 202 HA3 -0.03 0.26 0.80 -0.51 4.01 4.54 2junA13 ARG 203 H 0.00 0.14 0.03 -0.55 8.46 8.08 2junA13 ARG 203 HA -0.15 0.10 0.33 -0.75 4.34 3.87 2junA13 ARG 203 HB2 0.18 0.06 0.11 -0.04 1.90 2.21 2junA13 ARG 203 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.71 2junA13 ARG 203 HG2 -0.00 0.04 0.02 -0.04 1.67 1.68 2junA13 ARG 203 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 2junA13 ARG 203 HD2 0.09 0.04 0.01 -0.04 3.22 3.32 2junA13 ARG 203 HD3 0.14 -0.06 0.07 -0.04 3.22 3.33 2junA13 HIS 204 H 0.04 0.20 -0.51 -0.55 8.41 7.60 2junA13 HIS 204 HA -0.49 0.18 0.67 -0.75 4.63 4.23 2junA13 HIS 204 HB2 0.01 -0.06 -0.21 -0.04 3.26 2.96 2junA13 HIS 204 HB3 0.12 -0.00 0.01 -0.04 3.20 3.28 2junA13 HIS 204 HD2 -0.00 -0.06 -0.40 -0.04 6.97 6.46 2junA13 HIS 204 HE1 0.08 0.00 -0.18 -0.04 7.75 7.61 2junA13 ARG 205 H -0.10 0.47 -0.19 -0.55 8.46 8.09 2junA13 ARG 205 HA 0.02 0.21 0.56 -0.75 4.34 4.37 2junA13 ARG 205 HB2 -0.04 0.04 0.21 -0.04 1.90 2.07 2junA13 ARG 205 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 2junA13 ARG 205 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 2junA13 ARG 205 HG3 -0.01 0.19 0.01 -0.04 1.67 1.83 2junA13 ARG 205 HD2 -0.01 0.14 -0.07 -0.04 3.22 3.24 2junA13 ARG 205 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 2junA13 ASP 206 H -0.07 0.13 -0.00 -0.55 8.40 7.91 2junA13 ASP 206 HA 0.03 0.16 0.49 -0.75 4.63 4.55 2junA13 ASP 206 HB2 -0.03 -0.01 0.06 -0.04 2.71 2.69 2junA13 ASP 206 HB3 0.04 0.00 0.06 -0.04 2.70 2.75 2junA13 HIS 207 H 0.06 -0.04 -0.96 -0.55 8.41 6.93 2junA13 HIS 207 HA 0.03 0.05 0.49 -0.75 4.63 4.44 2junA13 HIS 207 HB2 0.11 0.08 -0.04 -0.04 3.26 3.38 2junA13 HIS 207 HB3 0.11 -0.09 -0.13 -0.04 3.20 3.04 2junA13 HIS 207 HD2 -0.02 0.05 -0.20 -0.04 6.97 6.76 2junA13 HIS 207 HE1 -0.23 0.01 -0.08 -0.04 7.75 7.40 2junA13 GLN 208 H 0.07 0.06 0.16 -0.55 8.47 8.22 2junA13 GLN 208 HA 0.06 0.17 0.62 -0.75 4.36 4.46 2junA13 GLN 208 HB2 0.04 0.04 0.16 -0.04 2.15 2.34 2junA13 GLN 208 HB3 0.03 -0.09 0.26 -0.04 2.02 2.18 2junA13 GLN 208 HG2 0.04 0.10 -0.07 -0.04 2.40 2.42 2junA13 GLN 208 HG3 0.03 0.01 0.04 -0.04 2.39 2.43 2junA13 GLN 208 HE21 0.02 0.00 -0.05 -0.04 6.97 6.90 2junA13 GLN 208 HE22 0.01 0.06 -0.04 -0.04 7.69 7.68 2junA13 VAL 209 H 0.07 0.30 0.24 -0.55 8.24 8.31 2junA13 VAL 209 HA 0.10 0.20 1.01 -0.75 4.13 4.68 2junA13 VAL 209 HB 0.08 -0.06 0.18 -0.04 2.12 2.28 2junA13 VAL 209 HG13 0.10 -0.06 -0.31 -0.04 0.97 0.67 2junA13 VAL 209 HG23 0.06 0.00 -0.09 -0.04 0.95 0.88 2junA13 ALA 210 H 0.08 0.27 0.24 -0.55 8.40 8.44 2junA13 ALA 210 HA 0.03 0.19 0.96 -0.75 4.34 4.76 2junA13 ALA 210 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 2junA13 ALA 211 H 0.02 0.21 0.08 -0.55 8.40 8.16 2junA13 ALA 211 HA 0.02 0.09 0.79 -0.75 4.34 4.48 2junA13 ALA 211 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2junA13 LEU 212 H 0.02 0.21 0.15 -0.55 8.37 8.20 2junA13 LEU 212 HA 0.00 0.06 0.40 -0.75 4.35 4.06 2junA13 LEU 212 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 2junA13 LEU 212 HB3 0.01 0.07 0.01 -0.04 1.64 1.68 2junA13 LEU 212 HG -0.00 -0.03 -0.05 -0.04 1.64 1.52 2junA13 LEU 212 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 2junA13 LEU 212 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 2junA13 SER 213 H 0.00 0.14 0.17 -0.55 8.46 8.23 2junA13 SER 213 HA 0.00 0.19 0.93 -0.75 4.49 4.86 2junA13 SER 213 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 2junA13 SER 213 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2junA13 GLU 214 H -0.00 0.22 0.05 -0.55 8.60 8.32 2junA13 GLU 214 HA -0.00 0.27 0.75 -0.75 4.29 4.56 2junA13 GLU 214 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 2junA13 GLU 214 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2junA13 GLU 214 HG2 0.00 0.00 -0.56 -0.04 2.34 1.74 2junA13 GLU 214 HG3 0.00 0.01 -0.11 -0.04 2.34 2.20