============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 5 1.040 -30.822 40.783 63.917 -99.200 -91.000 TRP6 5 1.020 -33.014 41.232 63.129 -99.200 -91.000 HIS 10 0.900 -29.122 47.663 57.678 -99.200 -91.000 PHE 15 1.000 -25.065 50.833 46.341 -99.200 -91.000 TYR 19 0.840 -15.704 55.637 33.694 -99.200 -91.000 HIS 25 0.900 -7.885 66.118 26.729 -99.200 -91.000 TYR 29 0.840 -4.762 57.610 20.337 -99.200 -91.000 TYR 30 0.840 -7.507 47.440 17.453 -99.200 -91.000 PHE 47 1.000 -11.806 49.510 36.310 -99.200 -91.000 PHE 48 1.000 -3.323 46.268 30.465 -99.200 -91.000 HIS 56 0.900 -0.392 42.750 39.462 -99.200 -91.000 PHE 62 1.000 -3.573 42.414 35.414 -99.200 -91.000 PHE 66 1.000 -7.720 45.079 29.782 -99.200 -91.000 PHE 67 1.000 -8.314 42.421 23.828 -99.200 -91.000 PHE 70 1.000 -11.546 46.830 25.888 -99.200 -91.000 PHE 89 1.000 -2.781 43.556 25.844 -99.200 -91.000 PHE 94 1.000 -4.861 49.210 26.970 -99.200 -91.000 PHE 98 1.000 1.347 54.924 33.226 -99.200 -91.000 TYR 100 0.840 -6.965 62.419 32.257 -99.200 -91.000 PHE 101 1.000 -6.636 56.567 33.858 -99.200 -91.000 PHE 124 1.000 -22.788 59.947 52.254 -99.200 -91.000 TYR 128 0.840 -24.796 55.561 54.355 -99.200 -91.000 PHE 130 1.000 -21.133 55.334 64.845 -99.200 -91.000 PHE 143 1.000 -19.076 53.012 56.670 -99.200 -91.000 PHE 151 1.000 -7.929 38.067 41.814 -99.200 -91.000 HIS 157 0.900 -5.923 33.421 41.503 -99.200 -91.000 HIS 189 0.900 -29.126 51.430 40.260 -99.200 -91.000 TRP 191 1.040 -32.071 48.673 48.833 -99.200 -91.000 TRP6 191 1.020 -29.708 48.820 48.951 -99.200 -91.000 HIS 196 0.900 -37.876 42.457 56.909 -99.200 -91.000 TRP 202 1.040 -25.790 38.019 56.730 -99.200 -91.000 TRP6 202 1.020 -27.474 38.737 55.238 -99.200 -91.000 TRP 206 1.040 -21.620 42.659 47.832 -99.200 -91.000 TRP6 206 1.020 -21.839 44.070 49.716 -99.200 -91.000 PHE 211 1.000 -11.151 34.267 43.467 -99.200 -91.000 PHE 214 1.000 -23.007 33.963 49.916 -99.200 -91.000 TYR 216 0.840 -21.539 37.445 54.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oisA1 ASP 141 HA -0.04 -0.07 0.15 -0.75 4.63 3.91 1oisA1 ASP 141 HB2 -0.08 -0.00 -0.12 -0.04 2.71 2.47 1oisA1 ASP 141 HB3 -0.05 0.01 0.04 -0.04 2.70 2.66 1oisA1 THR 142 H -0.05 0.05 0.06 -0.55 8.28 7.78 1oisA1 THR 142 HA -0.06 0.00 0.47 -0.75 4.39 4.04 1oisA1 THR 142 HB -0.04 -0.02 0.12 -0.04 4.32 4.33 1oisA1 THR 142 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.02 1oisA1 ILE 143 H -0.09 0.07 0.20 -0.55 8.25 7.88 1oisA1 ILE 143 HA -0.23 0.07 0.49 -0.75 4.18 3.76 1oisA1 ILE 143 HB -0.11 -0.07 0.12 -0.04 1.89 1.80 1oisA1 ILE 143 HG12 -0.19 -0.03 0.02 -0.04 1.49 1.25 1oisA1 ILE 143 HG13 -0.15 0.14 0.04 -0.04 1.21 1.20 1oisA1 ILE 143 HG23 -0.22 -0.02 -0.18 -0.04 0.93 0.47 1oisA1 ILE 143 HD13 -0.09 -0.02 0.04 -0.04 0.88 0.77 1oisA1 LYS 144 H -0.30 0.72 0.36 -0.55 8.42 8.65 1oisA1 LYS 144 HA -0.02 0.09 0.64 -0.75 4.32 4.28 1oisA1 LYS 144 HB2 -0.09 0.13 -0.30 -0.04 1.87 1.56 1oisA1 LYS 144 HB3 0.16 -0.04 -0.25 -0.04 1.79 1.61 1oisA1 LYS 144 HG2 0.00 -0.18 -0.25 -0.04 1.46 0.99 1oisA1 LYS 144 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.28 1oisA1 LYS 144 HD2 -0.08 -0.04 -0.54 -0.04 1.69 0.99 1oisA1 LYS 144 HD3 -0.11 0.13 -0.37 -0.04 1.68 1.30 1oisA1 LYS 144 HE2 -0.03 -0.14 -0.02 -0.04 2.99 2.75 1oisA1 LYS 144 HE3 -0.03 -0.11 -0.09 -0.04 2.99 2.72 1oisA1 TRP 145 H -0.49 0.34 0.11 -0.55 7.97 7.38 1oisA1 TRP 145 HE1 -0.20 0.40 0.02 -0.04 10.20 10.37 1oisA1 TRP 145 HA -0.03 0.10 0.47 -0.75 4.62 4.41 1oisA1 TRP 145 HB2 -0.03 -0.06 -0.07 -0.04 3.23 3.03 1oisA1 TRP 145 HB3 -0.04 0.14 -0.10 -0.04 3.23 3.19 1oisA1 TRP 145 HD1 -0.09 -0.01 -0.26 -0.04 7.22 6.81 1oisA1 TRP 145 HE3 -0.03 -0.11 -1.20 -0.04 7.59 6.22 1oisA1 TRP 145 HZ2 -0.12 0.05 -0.52 -0.04 7.44 6.80 1oisA1 TRP 145 HZ3 -0.02 -0.02 -0.14 -0.04 7.13 6.91 1oisA1 TRP 145 HH2 0.01 0.07 -0.42 -0.04 7.19 6.81 1oisA1 VAL 146 H 0.26 0.12 0.14 -0.55 8.24 8.21 1oisA1 VAL 146 HA 0.04 0.18 0.79 -0.75 4.13 4.38 1oisA1 VAL 146 HB 0.10 -0.07 0.18 -0.04 2.12 2.28 1oisA1 VAL 146 HG13 0.04 0.00 -0.03 -0.04 0.97 0.95 1oisA1 VAL 146 HG23 0.02 0.02 -0.05 -0.04 0.95 0.91 1oisA1 THR 147 H 0.24 0.07 0.26 -0.55 8.28 8.29 1oisA1 THR 147 HA 0.27 0.23 0.94 -0.75 4.39 5.08 1oisA1 THR 147 HB 0.03 0.07 0.03 -0.04 4.32 4.41 1oisA1 THR 147 HG23 0.08 0.02 -0.14 -0.04 1.22 1.14 1oisA1 LEU 148 H -0.20 0.20 0.14 -0.55 8.37 7.96 1oisA1 LEU 148 HA -0.29 0.18 0.92 -0.75 4.35 4.40 1oisA1 LEU 148 HB2 -1.38 0.04 -0.21 -0.04 1.64 0.04 1oisA1 LEU 148 HB3 -1.73 -0.10 -0.04 -0.04 1.64 -0.28 1oisA1 LEU 148 HG -0.34 0.02 -0.21 -0.04 1.64 1.07 1oisA1 LEU 148 HD13 -0.29 0.01 -0.09 -0.04 0.93 0.52 1oisA1 LEU 148 HD23 -0.99 0.01 -0.21 -0.04 0.89 -0.34 1oisA1 LYS 149 H -0.13 0.72 0.33 -0.55 8.42 8.78 1oisA1 LYS 149 HA -0.15 0.17 0.95 -0.75 4.32 4.54 1oisA1 LYS 149 HB2 -0.07 -0.03 0.12 -0.04 1.87 1.85 1oisA1 LYS 149 HB3 -0.07 0.00 0.06 -0.04 1.79 1.75 1oisA1 LYS 149 HG2 -0.07 0.09 0.06 -0.04 1.46 1.50 1oisA1 LYS 149 HG3 -0.09 0.03 0.14 -0.04 1.46 1.50 1oisA1 LYS 149 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.58 1oisA1 LYS 149 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.62 1oisA1 LYS 149 HE2 -0.04 -0.03 -0.11 -0.04 2.99 2.76 1oisA1 LYS 149 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1oisA1 HIS 150 H -0.24 0.33 0.21 -0.55 8.41 8.17 1oisA1 HIS 150 HA -0.10 0.11 0.55 -0.75 4.63 4.44 1oisA1 HIS 150 HB2 -0.07 0.06 0.14 -0.04 3.26 3.34 1oisA1 HIS 150 HB3 -0.11 0.05 -0.10 -0.04 3.20 2.99 1oisA1 HIS 150 HD2 -0.23 -0.10 -0.13 -0.04 6.97 6.47 1oisA1 HIS 150 HE1 -0.11 -0.03 0.00 -0.04 7.75 7.57 1oisA1 ASN 151 H 0.00 0.31 0.16 -0.55 8.53 8.45 1oisA1 ASN 151 HD21 -0.16 -0.11 0.02 -0.04 7.03 6.74 1oisA1 ASN 151 HD22 -0.35 0.37 0.13 -0.04 7.74 7.85 1oisA1 ASN 151 HA -0.07 0.22 0.92 -0.75 4.76 5.08 1oisA1 ASN 151 HB2 -0.43 0.18 0.02 -0.04 2.88 2.60 1oisA1 ASN 151 HB3 -0.28 -0.03 0.15 -0.04 2.79 2.59 1oisA1 GLY 152 H 0.40 -0.00 -0.32 -0.55 8.43 7.97 1oisA1 GLY 152 HA2 0.19 -0.01 0.22 -0.51 4.01 3.90 1oisA1 GLY 152 HA3 0.15 0.08 0.36 -0.51 4.01 4.09 1oisA1 VAL 153 H 0.31 0.16 0.16 -0.55 8.24 8.32 1oisA1 VAL 153 HA 0.18 0.29 0.95 -0.75 4.13 4.79 1oisA1 VAL 153 HB -0.20 0.04 -0.18 -0.04 2.12 1.74 1oisA1 VAL 153 HG13 0.11 -0.02 -0.27 -0.04 0.97 0.74 1oisA1 VAL 153 HG23 -0.46 -0.03 -0.28 -0.04 0.95 0.15 1oisA1 ILE 154 H -0.11 0.74 0.39 -0.55 8.25 8.72 1oisA1 ILE 154 HA -0.15 0.13 0.78 -0.75 4.18 4.20 1oisA1 ILE 154 HB -0.05 -0.08 0.12 -0.04 1.89 1.84 1oisA1 ILE 154 HG12 -1.06 0.05 -0.11 -0.04 1.49 0.33 1oisA1 ILE 154 HG13 -0.57 0.04 -0.13 -0.04 1.21 0.51 1oisA1 ILE 154 HG23 0.14 0.01 -0.13 -0.04 0.93 0.91 1oisA1 ILE 154 HD13 0.18 -0.03 -0.08 -0.04 0.88 0.90 1oisA1 PHE 155 H 0.21 0.15 0.14 -0.55 8.34 8.29 1oisA1 PHE 155 HA -0.08 0.13 0.74 -0.75 4.62 4.66 1oisA1 PHE 155 HB2 -0.05 -0.06 0.10 -0.04 3.15 3.09 1oisA1 PHE 155 HB3 -0.10 0.14 0.03 -0.04 3.06 3.09 1oisA1 PHE 155 HD2 -0.09 0.11 0.02 -0.04 7.28 7.27 1oisA1 PHE 155 HE2 -0.13 0.01 -0.23 -0.04 7.38 7.00 1oisA1 PHE 155 HZ -0.19 -0.07 -0.13 -0.04 7.32 6.89 1oisA1 PRO 156 HA 0.03 0.06 0.53 -0.51 4.44 4.56 1oisA1 PRO 156 HB2 0.05 0.06 0.03 -0.04 2.28 2.38 1oisA1 PRO 156 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1oisA1 PRO 156 HG2 0.06 -0.01 0.04 -0.04 2.03 2.09 1oisA1 PRO 156 HG3 0.02 0.02 -0.07 -0.04 2.03 1.96 1oisA1 PRO 156 HD2 0.11 0.02 0.20 -0.04 3.68 3.97 1oisA1 PRO 156 HD3 -0.03 0.37 0.14 -0.04 3.65 4.09 1oisA1 PRO 157 HA 0.02 0.05 0.36 -0.51 4.44 4.36 1oisA1 PRO 157 HB2 0.02 0.15 0.04 -0.04 2.28 2.44 1oisA1 PRO 157 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.06 1oisA1 PRO 157 HG2 0.05 0.02 -0.05 -0.04 2.03 2.02 1oisA1 PRO 157 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 1oisA1 PRO 157 HD2 0.03 0.04 0.18 -0.04 3.68 3.90 1oisA1 PRO 157 HD3 0.01 0.11 0.18 -0.04 3.65 3.90 1oisA1 PRO 158 HA 0.07 0.06 0.54 -0.51 4.44 4.59 1oisA1 PRO 158 HB2 0.04 0.06 0.06 -0.04 2.28 2.39 1oisA1 PRO 158 HB3 0.02 -0.01 0.10 -0.04 2.02 2.10 1oisA1 PRO 158 HG2 0.01 0.05 -0.05 -0.04 2.03 1.99 1oisA1 PRO 158 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 1oisA1 PRO 158 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 1oisA1 PRO 158 HD3 0.00 0.11 0.14 -0.04 3.65 3.87 1oisA1 TYR 159 H 0.18 0.04 0.11 -0.55 8.29 8.07 1oisA1 TYR 159 HA 0.05 0.09 0.44 -0.75 4.56 4.39 1oisA1 TYR 159 HB2 0.05 0.02 0.05 -0.04 3.06 3.14 1oisA1 TYR 159 HB3 0.02 -0.06 0.03 -0.04 2.98 2.92 1oisA1 TYR 159 HD2 0.04 -0.03 -0.13 -0.04 7.15 6.99 1oisA1 TYR 159 HE2 0.04 -0.05 -0.08 -0.04 6.85 6.72 1oisA1 GLN 160 H -0.46 0.15 0.09 -0.55 8.47 7.70 1oisA1 GLN 160 HE21 -0.06 -0.10 -0.01 -0.04 6.97 6.77 1oisA1 GLN 160 HE22 -0.08 0.24 -0.07 -0.04 7.69 7.73 1oisA1 GLN 160 HA -0.22 0.17 0.77 -0.75 4.36 4.31 1oisA1 GLN 160 HB2 -0.10 0.03 -0.02 -0.04 2.15 2.03 1oisA1 GLN 160 HB3 -0.16 -0.05 0.13 -0.04 2.02 1.89 1oisA1 GLN 160 HG2 -0.05 -0.07 -0.03 -0.04 2.40 2.21 1oisA1 GLN 160 HG3 -0.12 0.20 -0.21 -0.04 2.39 2.22 1oisA1 PRO 161 HA -0.22 -0.03 0.41 -0.51 4.44 4.09 1oisA1 PRO 161 HB2 -0.04 0.14 -0.01 -0.04 2.28 2.32 1oisA1 PRO 161 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 1oisA1 PRO 161 HG2 -0.08 0.03 0.05 -0.04 2.03 1.98 1oisA1 PRO 161 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 1oisA1 PRO 161 HD2 -0.13 0.11 0.23 -0.04 3.68 3.85 1oisA1 PRO 161 HD3 -0.11 0.12 0.06 -0.04 3.65 3.68 1oisA1 LEU 162 H -0.01 0.00 0.13 -0.55 8.37 7.95 1oisA1 LEU 162 HA -0.11 0.12 0.46 -0.75 4.35 4.07 1oisA1 LEU 162 HB2 -0.09 0.01 0.08 -0.04 1.64 1.59 1oisA1 LEU 162 HB3 -0.33 0.05 0.11 -0.04 1.64 1.42 1oisA1 LEU 162 HG 0.14 -0.02 0.02 -0.04 1.64 1.75 1oisA1 LEU 162 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1oisA1 LEU 162 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.78 1oisA1 PRO 163 HA -0.07 0.09 0.50 -0.51 4.44 4.45 1oisA1 PRO 163 HB2 -0.09 -0.10 0.01 -0.04 2.28 2.06 1oisA1 PRO 163 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1oisA1 PRO 163 HG2 -0.83 -0.04 0.07 -0.04 2.03 1.18 1oisA1 PRO 163 HG3 -0.23 0.08 0.06 -0.04 2.03 1.89 1oisA1 PRO 163 HD2 -0.56 0.07 0.22 -0.04 3.68 3.37 1oisA1 PRO 163 HD3 -0.11 0.20 0.13 -0.04 3.65 3.83 1oisA1 SER 164 H 0.00 0.15 0.15 -0.55 8.46 8.21 1oisA1 SER 164 HA -0.05 0.15 0.23 -0.75 4.49 4.07 1oisA1 SER 164 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 1oisA1 SER 164 HB3 0.00 0.03 0.11 -0.04 3.93 4.04 1oisA1 HIS 165 H 0.02 0.01 -0.52 -0.55 8.41 7.38 1oisA1 HIS 165 HA -0.02 0.18 0.65 -0.75 4.63 4.69 1oisA1 HIS 165 HB2 -0.00 0.00 0.11 -0.04 3.26 3.33 1oisA1 HIS 165 HB3 -0.02 -0.02 -0.00 -0.04 3.20 3.12 1oisA1 HIS 165 HD2 -0.00 -0.01 -0.11 -0.04 6.97 6.80 1oisA1 HIS 165 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1oisA1 ILE 166 H -0.33 0.62 -0.38 -0.55 8.25 7.62 1oisA1 ILE 166 HA -0.17 0.08 0.79 -0.75 4.18 4.13 1oisA1 ILE 166 HB -0.55 0.09 0.09 -0.04 1.89 1.48 1oisA1 ILE 166 HG12 -1.17 -0.09 -0.16 -0.04 1.49 0.03 1oisA1 ILE 166 HG13 -1.45 0.01 -0.04 -0.04 1.21 -0.31 1oisA1 ILE 166 HG23 -0.35 -0.02 -0.22 -0.04 0.93 0.30 1oisA1 ILE 166 HD13 -0.18 0.05 -0.17 -0.04 0.88 0.54 1oisA1 LYS 167 H 0.01 0.21 0.08 -0.55 8.42 8.17 1oisA1 LYS 167 HA -0.08 0.19 0.87 -0.75 4.32 4.55 1oisA1 LYS 167 HB2 -0.44 -0.05 -0.15 -0.04 1.87 1.19 1oisA1 LYS 167 HB3 -0.24 0.10 0.09 -0.04 1.79 1.70 1oisA1 LYS 167 HG2 -0.11 -0.03 -0.74 -0.04 1.46 0.54 1oisA1 LYS 167 HG3 -0.17 -0.02 -0.20 -0.04 1.46 1.03 1oisA1 LYS 167 HD2 -0.12 0.03 -0.24 -0.04 1.69 1.32 1oisA1 LYS 167 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.56 1oisA1 LYS 167 HE2 -0.06 0.34 -0.05 -0.04 2.99 3.18 1oisA1 LYS 167 HE3 -0.07 -0.06 -0.10 -0.04 2.99 2.72 1oisA1 LEU 168 H -0.06 0.21 0.20 -0.55 8.37 8.17 1oisA1 LEU 168 HA 0.02 0.09 0.65 -0.75 4.35 4.36 1oisA1 LEU 168 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 1oisA1 LEU 168 HB3 -0.00 -0.00 0.12 -0.04 1.64 1.71 1oisA1 LEU 168 HG -0.09 0.06 -0.33 -0.04 1.64 1.24 1oisA1 LEU 168 HD13 -0.66 0.04 -0.06 -0.04 0.93 0.21 1oisA1 LEU 168 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 1oisA1 TYR 169 H 0.08 0.52 0.34 -0.55 8.29 8.69 1oisA1 TYR 169 HA -0.00 0.32 0.83 -0.75 4.56 4.96 1oisA1 TYR 169 HB2 -0.05 -0.06 0.10 -0.04 3.06 3.01 1oisA1 TYR 169 HB3 -0.03 -0.08 -0.19 -0.04 2.98 2.64 1oisA1 TYR 169 HD2 -0.01 0.04 -0.44 -0.04 7.15 6.69 1oisA1 TYR 169 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.77 1oisA1 TYR 170 H 0.12 0.74 0.13 -0.55 8.29 8.72 1oisA1 TYR 170 HA -0.05 0.37 0.88 -0.75 4.56 5.01 1oisA1 TYR 170 HB2 -0.02 -0.07 -0.16 -0.04 3.06 2.77 1oisA1 TYR 170 HB3 -0.01 0.06 0.03 -0.04 2.98 3.01 1oisA1 TYR 170 HD2 -0.00 0.02 -0.18 -0.04 7.15 6.96 1oisA1 TYR 170 HE2 0.04 0.11 0.03 -0.04 6.85 6.98 1oisA1 ASP 171 H -0.35 0.63 0.22 -0.55 8.40 8.36 1oisA1 ASP 171 HA -0.16 0.04 0.38 -0.75 4.63 4.13 1oisA1 ASP 171 HB2 0.02 0.21 0.02 -0.04 2.71 2.92 1oisA1 ASP 171 HB3 -0.03 -0.00 0.28 -0.04 2.70 2.91 1oisA1 GLY 172 H 0.00 0.05 -0.37 -0.55 8.43 7.57 1oisA1 GLY 172 HA2 0.05 -0.04 0.20 -0.51 4.01 3.71 1oisA1 GLY 172 HA3 0.03 0.12 0.24 -0.51 4.01 3.89 1oisA1 LYS 173 H 0.11 0.36 -0.54 -0.55 8.42 7.80 1oisA1 LYS 173 HA 0.13 0.20 0.87 -0.75 4.32 4.77 1oisA1 LYS 173 HB2 0.06 0.04 0.02 -0.04 1.87 1.96 1oisA1 LYS 173 HB3 0.03 0.06 -0.01 -0.04 1.79 1.83 1oisA1 LYS 173 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 1oisA1 LYS 173 HG3 0.06 -0.02 -0.19 -0.04 1.46 1.27 1oisA1 LYS 173 HD2 0.04 -0.07 0.02 -0.04 1.69 1.65 1oisA1 LYS 173 HD3 0.06 0.21 0.03 -0.04 1.68 1.94 1oisA1 LYS 173 HE2 0.11 0.09 0.04 -0.04 2.99 3.18 1oisA1 LYS 173 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 1oisA1 PRO 174 HA -0.77 0.14 0.56 -0.51 4.44 3.85 1oisA1 PRO 174 HB2 -0.27 0.04 -0.08 -0.04 2.28 1.93 1oisA1 PRO 174 HB3 -0.68 0.01 0.00 -0.04 2.02 1.32 1oisA1 PRO 174 HG2 -0.08 0.02 0.10 -0.04 2.03 2.02 1oisA1 PRO 174 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 1oisA1 PRO 174 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 1oisA1 PRO 174 HD3 0.17 0.16 0.15 -0.04 3.65 4.09 1oisA1 VAL 175 H -0.26 0.61 0.29 -0.55 8.24 8.33 1oisA1 VAL 175 HA -0.07 0.11 0.72 -0.75 4.13 4.14 1oisA1 VAL 175 HB -0.04 -0.04 0.04 -0.04 2.12 2.04 1oisA1 VAL 175 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.61 1oisA1 VAL 175 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1oisA1 ASP 176 H -0.05 0.12 0.08 -0.55 8.40 8.00 1oisA1 ASP 176 HA -0.05 0.19 0.65 -0.75 4.63 4.67 1oisA1 ASP 176 HB2 -0.04 -0.24 0.22 -0.04 2.71 2.61 1oisA1 ASP 176 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 1oisA1 LEU 177 H -0.01 0.27 0.15 -0.55 8.37 8.22 1oisA1 LEU 177 HA -0.02 0.14 0.90 -0.75 4.35 4.62 1oisA1 LEU 177 HB2 0.05 0.00 0.05 -0.04 1.64 1.70 1oisA1 LEU 177 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 1oisA1 LEU 177 HG 0.04 0.03 -0.21 -0.04 1.64 1.47 1oisA1 LEU 177 HD13 0.21 -0.00 -0.15 -0.04 0.93 0.94 1oisA1 LEU 177 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 1oisA1 PRO 178 HA -0.00 0.18 0.57 -0.51 4.44 4.68 1oisA1 PRO 178 HB2 -0.03 -0.09 0.07 -0.04 2.28 2.18 1oisA1 PRO 178 HB3 -0.03 0.21 0.14 -0.04 2.02 2.30 1oisA1 PRO 178 HG2 -0.07 -0.26 0.07 -0.04 2.03 1.73 1oisA1 PRO 178 HG3 -0.07 0.30 -0.02 -0.04 2.03 2.20 1oisA1 PRO 178 HD2 -0.06 -0.04 0.11 -0.04 3.68 3.65 1oisA1 PRO 178 HD3 -0.05 0.35 0.11 -0.04 3.65 4.02 1oisA1 PRO 179 HA 0.18 0.05 0.30 -0.51 4.44 4.46 1oisA1 PRO 179 HB2 0.21 0.07 -0.04 -0.04 2.28 2.48 1oisA1 PRO 179 HB3 0.13 0.08 0.11 -0.04 2.02 2.30 1oisA1 PRO 179 HG2 0.03 -0.06 0.10 -0.04 2.03 2.06 1oisA1 PRO 179 HG3 0.04 0.12 0.09 -0.04 2.03 2.24 1oisA1 PRO 179 HD2 0.01 0.14 0.24 -0.04 3.68 4.03 1oisA1 PRO 179 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 1oisA1 GLN 180 H -0.01 0.18 -0.21 -0.55 8.47 7.88 1oisA1 GLN 180 HE21 -0.03 0.07 0.04 -0.04 6.97 7.01 1oisA1 GLN 180 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 1oisA1 GLN 180 HA -0.11 0.11 0.43 -0.75 4.36 4.03 1oisA1 GLN 180 HB2 -0.06 0.05 0.02 -0.04 2.15 2.12 1oisA1 GLN 180 HB3 -0.06 0.02 0.04 -0.04 2.02 1.98 1oisA1 GLN 180 HG2 -0.02 0.06 0.01 -0.04 2.40 2.40 1oisA1 GLN 180 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1oisA1 ALA 181 H -0.06 0.19 -0.23 -0.55 8.40 7.76 1oisA1 ALA 181 HA -0.07 0.06 0.35 -0.75 4.34 3.92 1oisA1 ALA 181 HB3 -0.13 0.04 -0.00 -0.04 1.41 1.28 1oisA1 GLU 182 H 0.02 0.61 -0.22 -0.55 8.60 8.47 1oisA1 GLU 182 HA 0.14 -0.02 0.36 -0.75 4.29 4.02 1oisA1 GLU 182 HB2 0.09 0.07 -0.13 -0.04 2.09 2.07 1oisA1 GLU 182 HB3 0.15 0.11 -0.02 -0.04 1.99 2.19 1oisA1 GLU 182 HG2 0.19 -0.02 -0.13 -0.04 2.34 2.34 1oisA1 GLU 182 HG3 0.10 -0.04 0.02 -0.04 2.34 2.38 1oisA1 GLU 183 H -0.27 0.56 -0.32 -0.55 8.60 8.02 1oisA1 GLU 183 HA -0.67 0.05 0.38 -0.75 4.29 3.30 1oisA1 GLU 183 HB2 -1.40 0.10 0.08 -0.04 2.09 0.83 1oisA1 GLU 183 HB3 -0.51 0.11 0.10 -0.04 1.99 1.65 1oisA1 GLU 183 HG2 -0.89 -0.03 -0.25 -0.04 2.34 1.13 1oisA1 GLU 183 HG3 -0.88 -0.00 -0.03 -0.04 2.34 1.39 1oisA1 VAL 184 H -0.21 0.40 -0.22 -0.55 8.24 7.66 1oisA1 VAL 184 HA -0.31 0.04 0.40 -0.75 4.13 3.50 1oisA1 VAL 184 HB 0.19 0.09 0.15 -0.04 2.12 2.51 1oisA1 VAL 184 HG13 0.32 -0.02 -0.11 -0.04 0.97 1.13 1oisA1 VAL 184 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 1oisA1 ALA 185 H 0.24 0.64 -0.13 -0.55 8.40 8.60 1oisA1 ALA 185 HA 0.43 0.00 0.36 -0.75 4.34 4.38 1oisA1 ALA 185 HB3 0.32 0.02 0.06 -0.04 1.41 1.77 1oisA1 GLY 186 H 0.06 0.53 -0.37 -0.55 8.43 8.10 1oisA1 GLY 186 HA2 0.43 -0.08 0.31 -0.51 4.01 4.16 1oisA1 GLY 186 HA3 0.19 0.15 0.27 -0.51 4.01 4.12 1oisA1 PHE 187 H -0.19 0.41 -0.41 -0.55 8.34 7.60 1oisA1 PHE 187 HA -0.07 0.07 0.40 -0.75 4.62 4.26 1oisA1 PHE 187 HB2 0.09 0.15 0.06 -0.04 3.15 3.41 1oisA1 PHE 187 HB3 0.02 -0.15 -0.01 -0.04 3.06 2.88 1oisA1 PHE 187 HD2 0.02 -0.04 -0.10 -0.04 7.28 7.12 1oisA1 PHE 187 HE2 0.00 -0.02 -0.16 -0.04 7.38 7.16 1oisA1 PHE 187 HZ -0.03 -0.01 -0.22 -0.04 7.32 7.02 1oisA1 PHE 188 H 0.03 0.37 -0.22 -0.55 8.34 7.96 1oisA1 PHE 188 HA -0.27 0.05 0.44 -0.75 4.62 4.08 1oisA1 PHE 188 HB2 -2.10 0.02 0.05 -0.04 3.15 1.08 1oisA1 PHE 188 HB3 -1.17 0.08 0.11 -0.04 3.06 2.04 1oisA1 PHE 188 HD2 -1.26 -0.01 -0.14 -0.04 7.28 5.82 1oisA1 PHE 188 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.26 1oisA1 PHE 188 HZ 0.20 0.23 0.03 -0.04 7.32 7.73 1oisA1 ALA 189 H 0.01 0.59 -0.04 -0.55 8.40 8.41 1oisA1 ALA 189 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 1oisA1 ALA 189 HB3 0.51 0.01 0.01 -0.04 1.41 1.89 1oisA1 ALA 190 H 0.06 0.62 -0.26 -0.55 8.40 8.27 1oisA1 ALA 190 HA 0.26 0.01 0.46 -0.75 4.34 4.32 1oisA1 ALA 190 HB3 -0.22 0.04 0.08 -0.04 1.41 1.27 1oisA1 LEU 191 H -0.15 0.38 -0.50 -0.55 8.37 7.56 1oisA1 LEU 191 HA -0.09 0.09 0.69 -0.75 4.35 4.29 1oisA1 LEU 191 HB2 -0.33 0.19 0.11 -0.04 1.64 1.57 1oisA1 LEU 191 HB3 -0.28 -0.22 0.13 -0.04 1.64 1.24 1oisA1 LEU 191 HG -0.07 0.13 -0.01 -0.04 1.64 1.66 1oisA1 LEU 191 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1oisA1 LEU 191 HD23 -0.09 -0.02 -0.00 -0.04 0.89 0.73 1oisA1 LEU 192 H -0.20 0.44 -0.48 -0.55 8.37 7.58 1oisA1 LEU 192 HA -0.53 0.04 0.27 -0.75 4.35 3.37 1oisA1 LEU 192 HB2 -0.22 0.15 0.19 -0.04 1.64 1.71 1oisA1 LEU 192 HB3 -1.09 -0.02 0.04 -0.04 1.64 0.52 1oisA1 LEU 192 HG -0.29 0.03 -0.06 -0.04 1.64 1.28 1oisA1 LEU 192 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1oisA1 LEU 192 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 1oisA1 GLU 193 H -0.43 0.15 -0.32 -0.55 8.60 7.45 1oisA1 GLU 193 HA -0.25 0.26 0.96 -0.75 4.29 4.51 1oisA1 GLU 193 HB2 -0.13 -0.01 0.14 -0.04 2.09 2.05 1oisA1 GLU 193 HB3 -0.44 -0.03 -0.03 -0.04 1.99 1.45 1oisA1 GLU 193 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1oisA1 GLU 193 HG3 -0.02 -0.00 -0.19 -0.04 2.34 2.09 1oisA1 SER 194 H -0.22 0.55 -0.21 -0.55 8.46 8.03 1oisA1 SER 194 HA -0.11 0.15 0.65 -0.75 4.49 4.43 1oisA1 SER 194 HB2 -0.09 -0.09 0.17 -0.04 3.95 3.91 1oisA1 SER 194 HB3 -0.10 0.07 0.10 -0.04 3.93 3.97 1oisA1 ASP 195 H -0.19 0.17 0.16 -0.55 8.40 8.00 1oisA1 ASP 195 HA -0.16 0.15 0.42 -0.75 4.63 4.28 1oisA1 ASP 195 HB2 -0.35 -0.03 0.16 -0.04 2.71 2.45 1oisA1 ASP 195 HB3 -0.29 0.02 -0.02 -0.04 2.70 2.38 1oisA1 HIS 196 H -0.42 0.07 -0.17 -0.55 8.41 7.35 1oisA1 HIS 196 HA -0.46 0.05 0.43 -0.75 4.63 3.89 1oisA1 HIS 196 HB2 -0.72 0.03 0.06 -0.04 3.26 2.60 1oisA1 HIS 196 HB3 -2.25 0.05 0.00 -0.04 3.20 0.96 1oisA1 HIS 196 HD2 -0.28 0.00 0.06 -0.04 6.97 6.70 1oisA1 HIS 196 HE1 -0.15 0.03 -0.00 -0.04 7.75 7.59 1oisA1 ALA 197 H -0.29 0.18 -0.45 -0.55 8.40 7.30 1oisA1 ALA 197 HA -0.02 0.01 0.20 -0.75 4.34 3.77 1oisA1 ALA 197 HB3 -0.32 0.09 -0.05 -0.04 1.41 1.08 1oisA1 LYS 198 H -0.09 0.34 -0.56 -0.55 8.42 7.56 1oisA1 LYS 198 HA 0.08 0.21 0.96 -0.75 4.32 4.81 1oisA1 LYS 198 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 1oisA1 LYS 198 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 1oisA1 LYS 198 HG2 -0.09 0.12 0.08 -0.04 1.46 1.53 1oisA1 LYS 198 HG3 -0.05 -0.04 -0.16 -0.04 1.46 1.17 1oisA1 LYS 198 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 1oisA1 LYS 198 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1oisA1 LYS 198 HE2 -0.09 -0.04 0.00 -0.04 2.99 2.83 1oisA1 LYS 198 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1oisA1 ASN 199 H -0.01 0.37 -0.13 -0.55 8.53 8.22 1oisA1 ASN 199 HD21 0.12 0.08 0.01 -0.04 7.03 7.20 1oisA1 ASN 199 HD22 0.09 0.03 0.04 -0.04 7.74 7.86 1oisA1 ASN 199 HA 0.02 0.11 0.63 -0.75 4.76 4.77 1oisA1 ASN 199 HB2 -0.04 0.06 0.13 -0.04 2.88 2.99 1oisA1 ASN 199 HB3 0.07 0.14 0.29 -0.04 2.79 3.25 1oisA1 PRO 200 HA -0.02 0.08 0.41 -0.51 4.44 4.39 1oisA1 PRO 200 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 1oisA1 PRO 200 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 1oisA1 PRO 200 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 1oisA1 PRO 200 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1oisA1 PRO 200 HD2 0.03 0.03 0.29 -0.04 3.68 3.99 1oisA1 PRO 200 HD3 0.02 0.36 0.33 -0.04 3.65 4.32 1oisA1 VAL 201 H 0.08 0.12 -0.33 -0.55 8.24 7.56 1oisA1 VAL 201 HA 0.05 0.09 0.43 -0.75 4.13 3.95 1oisA1 VAL 201 HB 0.12 -0.01 0.02 -0.04 2.12 2.21 1oisA1 VAL 201 HG13 0.10 0.04 -0.09 -0.04 0.97 0.98 1oisA1 VAL 201 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.95 1oisA1 PHE 202 H 0.24 0.07 -0.24 -0.55 8.34 7.86 1oisA1 PHE 202 HA 0.10 0.29 0.16 -0.75 4.62 4.41 1oisA1 PHE 202 HB2 0.10 -0.11 0.08 -0.04 3.15 3.18 1oisA1 PHE 202 HB3 0.10 0.32 0.17 -0.04 3.06 3.62 1oisA1 PHE 202 HD2 0.16 -0.00 -0.23 -0.04 7.28 7.17 1oisA1 PHE 202 HE2 -0.14 0.04 -0.11 -0.04 7.38 7.12 1oisA1 PHE 202 HZ -0.12 0.03 -0.12 -0.04 7.32 7.07 1oisA1 GLN 203 H 0.17 0.51 -0.19 -0.55 8.47 8.41 1oisA1 GLN 203 HE21 0.16 -0.08 -0.04 -0.04 6.97 6.97 1oisA1 GLN 203 HE22 0.23 0.56 0.02 -0.04 7.69 8.46 1oisA1 GLN 203 HA -0.05 0.02 0.25 -0.75 4.36 3.82 1oisA1 GLN 203 HB2 -0.29 0.04 0.06 -0.04 2.15 1.92 1oisA1 GLN 203 HB3 -1.28 -0.08 -0.05 -0.04 2.02 0.56 1oisA1 GLN 203 HG2 0.03 0.01 -0.06 -0.04 2.40 2.34 1oisA1 GLN 203 HG3 0.12 0.19 -0.21 -0.04 2.39 2.45 1oisA1 LYS 204 H -0.06 0.52 -0.26 -0.55 8.42 8.06 1oisA1 LYS 204 HA -0.02 -0.05 0.45 -0.75 4.32 3.95 1oisA1 LYS 204 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 1oisA1 LYS 204 HB3 0.01 0.17 0.23 -0.04 1.79 2.16 1oisA1 LYS 204 HG2 0.02 0.03 -0.37 -0.04 1.46 1.11 1oisA1 LYS 204 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.36 1oisA1 LYS 204 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1oisA1 LYS 204 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1oisA1 LYS 204 HE2 0.04 0.06 0.11 -0.04 2.99 3.15 1oisA1 LYS 204 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1oisA1 ASN 205 H 0.01 0.68 -0.07 -0.55 8.53 8.60 1oisA1 ASN 205 HD21 0.08 0.32 0.04 -0.04 7.03 7.43 1oisA1 ASN 205 HD22 0.07 0.48 -0.22 -0.04 7.74 8.03 1oisA1 ASN 205 HA -0.01 -0.03 0.40 -0.75 4.76 4.36 1oisA1 ASN 205 HB2 -0.04 0.26 0.07 -0.04 2.88 3.13 1oisA1 ASN 205 HB3 -0.02 -0.12 -0.33 -0.04 2.79 2.27 1oisA1 PHE 206 H -0.00 0.65 -0.12 -0.55 8.34 8.32 1oisA1 PHE 206 HA -0.07 0.12 0.43 -0.75 4.62 4.35 1oisA1 PHE 206 HB2 -0.20 0.02 0.12 -0.04 3.15 3.04 1oisA1 PHE 206 HB3 -0.16 0.13 0.17 -0.04 3.06 3.16 1oisA1 PHE 206 HD2 -0.11 0.05 -0.01 -0.04 7.28 7.17 1oisA1 PHE 206 HE2 0.07 0.04 -0.17 -0.04 7.38 7.29 1oisA1 PHE 206 HZ -0.17 -0.06 -0.06 -0.04 7.32 6.99 1oisA1 PHE 207 H 0.01 0.59 -0.21 -0.55 8.34 8.18 1oisA1 PHE 207 HA -0.66 -0.03 0.33 -0.75 4.62 3.51 1oisA1 PHE 207 HB2 -0.01 0.14 0.15 -0.04 3.15 3.38 1oisA1 PHE 207 HB3 -0.05 0.08 0.13 -0.04 3.06 3.18 1oisA1 PHE 207 HD2 0.08 0.05 -0.08 -0.04 7.28 7.29 1oisA1 PHE 207 HE2 0.15 0.11 -0.23 -0.04 7.38 7.37 1oisA1 PHE 207 HZ 0.19 -0.07 -0.58 -0.04 7.32 6.81 1oisA1 ASN 208 H -0.02 0.67 -0.09 -0.55 8.53 8.55 1oisA1 ASN 208 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 1oisA1 ASN 208 HD22 0.01 0.01 -0.05 -0.04 7.74 7.68 1oisA1 ASN 208 HA -0.12 0.01 0.50 -0.75 4.76 4.39 1oisA1 ASN 208 HB2 -0.03 0.13 0.18 -0.04 2.88 3.12 1oisA1 ASN 208 HB3 -0.04 -0.04 0.05 -0.04 2.79 2.72 1oisA1 ASP 209 H -0.12 0.63 -0.16 -0.55 8.40 8.21 1oisA1 ASP 209 HA -0.09 0.03 0.43 -0.75 4.63 4.24 1oisA1 ASP 209 HB2 -0.04 0.20 0.24 -0.04 2.71 3.07 1oisA1 ASP 209 HB3 -0.02 -0.07 0.10 -0.04 2.70 2.68 1oisA1 PHE 210 H -0.26 0.66 -0.13 -0.55 8.34 8.05 1oisA1 PHE 210 HA -0.20 -0.02 0.36 -0.75 4.62 4.01 1oisA1 PHE 210 HB2 -0.73 0.03 0.00 -0.04 3.15 2.41 1oisA1 PHE 210 HB3 -0.83 0.11 0.16 -0.04 3.06 2.45 1oisA1 PHE 210 HD2 -0.38 0.03 -0.08 -0.04 7.28 6.81 1oisA1 PHE 210 HE2 0.03 0.02 -0.10 -0.04 7.38 7.28 1oisA1 PHE 210 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 1oisA1 LEU 211 H -0.40 0.69 -0.15 -0.55 8.37 7.96 1oisA1 LEU 211 HA -0.56 -0.01 0.43 -0.75 4.35 3.45 1oisA1 LEU 211 HB2 -0.30 0.14 0.18 -0.04 1.64 1.62 1oisA1 LEU 211 HB3 -0.24 -0.04 0.04 -0.04 1.64 1.35 1oisA1 LEU 211 HG -1.05 0.07 0.01 -0.04 1.64 0.63 1oisA1 LEU 211 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.74 1oisA1 LEU 211 HD23 -0.25 -0.04 -0.03 -0.04 0.89 0.53 1oisA1 GLN 212 H -0.22 0.46 -0.31 -0.55 8.47 7.85 1oisA1 GLN 212 HE21 -0.06 -0.00 0.02 -0.04 6.97 6.89 1oisA1 GLN 212 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.58 1oisA1 GLN 212 HA -0.14 0.03 0.47 -0.75 4.36 3.96 1oisA1 GLN 212 HB2 -0.10 0.04 0.12 -0.04 2.15 2.16 1oisA1 GLN 212 HB3 -0.11 0.15 0.21 -0.04 2.02 2.23 1oisA1 GLN 212 HG2 -0.07 -0.00 0.01 -0.04 2.40 2.29 1oisA1 GLN 212 HG3 -0.08 -0.01 -0.17 -0.04 2.39 2.09 1oisA1 VAL 213 H -0.19 0.60 -0.05 -0.55 8.24 8.06 1oisA1 VAL 213 HA -0.11 0.05 0.43 -0.75 4.13 3.75 1oisA1 VAL 213 HB -0.15 0.08 0.10 -0.04 2.12 2.11 1oisA1 VAL 213 HG13 -0.09 0.01 -0.28 -0.04 0.97 0.57 1oisA1 VAL 213 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1oisA1 LEU 214 H -0.39 0.57 -0.24 -0.55 8.37 7.76 1oisA1 LEU 214 HA -0.29 -0.05 0.36 -0.75 4.35 3.61 1oisA1 LEU 214 HB2 -0.70 0.23 0.22 -0.04 1.64 1.34 1oisA1 LEU 214 HB3 -0.35 0.06 0.01 -0.04 1.64 1.32 1oisA1 LEU 214 HG -0.78 -0.01 -0.01 -0.04 1.64 0.80 1oisA1 LEU 214 HD13 -0.33 -0.01 -0.01 -0.04 0.93 0.54 1oisA1 LEU 214 HD23 -0.20 -0.04 -0.03 -0.04 0.89 0.58 1oisA1 LYS 215 H -0.22 0.61 -0.17 -0.55 8.42 8.09 1oisA1 LYS 215 HA -0.12 -0.00 0.43 -0.75 4.32 3.87 1oisA1 LYS 215 HB2 -0.13 0.15 0.24 -0.04 1.87 2.09 1oisA1 LYS 215 HB3 -0.09 -0.02 -0.03 -0.04 1.79 1.61 1oisA1 LYS 215 HG2 -0.10 -0.05 0.06 -0.04 1.46 1.32 1oisA1 LYS 215 HG3 -0.13 0.10 0.08 -0.04 1.46 1.46 1oisA1 LYS 215 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1oisA1 LYS 215 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.53 1oisA1 LYS 215 HE2 -0.09 0.05 0.05 -0.04 2.99 2.95 1oisA1 LYS 215 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1oisA1 GLU 216 H -0.12 0.52 -0.14 -0.55 8.60 8.32 1oisA1 GLU 216 HA -0.07 0.02 0.39 -0.75 4.29 3.88 1oisA1 GLU 216 HB2 -0.08 0.06 0.11 -0.04 2.09 2.14 1oisA1 GLU 216 HB3 -0.06 -0.05 0.07 -0.04 1.99 1.92 1oisA1 GLU 216 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.23 1oisA1 GLU 216 HG3 -0.09 0.40 0.19 -0.04 2.34 2.80 1oisA1 SER 217 H -0.11 0.41 -0.40 -0.55 8.46 7.81 1oisA1 SER 217 HA -0.06 0.09 0.64 -0.75 4.49 4.41 1oisA1 SER 217 HB2 -0.10 0.06 0.08 -0.04 3.95 3.95 1oisA1 SER 217 HB3 -0.06 -0.11 0.17 -0.04 3.93 3.88 1oisA1 GLY 218 H -0.08 0.43 -0.42 -0.55 8.43 7.82 1oisA1 GLY 218 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.75 1oisA1 GLY 218 HA3 -0.05 0.08 0.56 -0.51 4.01 4.09 1oisA1 GLY 219 H -0.11 0.42 -0.08 -0.55 8.43 8.12 1oisA1 GLY 219 HA2 -0.13 -0.08 0.28 -0.51 4.01 3.57 1oisA1 GLY 219 HA3 -0.09 0.08 0.54 -0.51 4.01 4.03 1oisA1 PRO 220 HA -0.06 0.15 0.64 -0.51 4.44 4.66 1oisA1 PRO 220 HB2 -0.06 -0.22 -0.01 -0.04 2.28 1.94 1oisA1 PRO 220 HB3 -0.06 0.07 0.05 -0.04 2.02 2.05 1oisA1 PRO 220 HG2 -0.11 -0.16 0.08 -0.04 2.03 1.80 1oisA1 PRO 220 HG3 -0.09 0.09 0.05 -0.04 2.03 2.03 1oisA1 PRO 220 HD2 -0.09 0.09 0.22 -0.04 3.68 3.86 1oisA1 PRO 220 HD3 -0.12 0.12 0.22 -0.04 3.65 3.82 1oisA1 LEU 221 H -0.04 0.68 0.30 -0.55 8.37 8.77 1oisA1 LEU 221 HA -0.03 0.22 0.53 -0.75 4.35 4.31 1oisA1 LEU 221 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 1oisA1 LEU 221 HB3 -0.03 0.01 0.06 -0.04 1.64 1.65 1oisA1 LEU 221 HG -0.03 0.01 -0.15 -0.04 1.64 1.43 1oisA1 LEU 221 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1oisA1 LEU 221 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 1oisA1 ASN 222 H -0.04 0.05 0.01 -0.55 8.53 8.00 1oisA1 ASN 222 HD21 -0.05 0.36 0.28 -0.04 7.03 7.57 1oisA1 ASN 222 HD22 -0.04 0.02 0.05 -0.04 7.74 7.73 1oisA1 ASN 222 HA -0.02 0.27 0.85 -0.75 4.76 5.10 1oisA1 ASN 222 HB2 -0.02 0.08 0.18 -0.04 2.88 3.07 1oisA1 ASN 222 HB3 -0.03 0.01 0.05 -0.04 2.79 2.78 1oisA1 GLY 223 H -0.04 0.25 -0.66 -0.55 8.43 7.44 1oisA1 GLY 223 HA2 -0.04 0.04 0.22 -0.51 4.01 3.72 1oisA1 GLY 223 HA3 -0.03 0.07 0.25 -0.51 4.01 3.80 1oisA1 ILE 224 H -0.06 -0.05 -0.11 -0.55 8.25 7.48 1oisA1 ILE 224 HA -0.02 0.36 1.03 -0.75 4.18 4.79 1oisA1 ILE 224 HB -0.07 -0.15 -0.05 -0.04 1.89 1.57 1oisA1 ILE 224 HG12 0.01 0.10 -0.09 -0.04 1.49 1.46 1oisA1 ILE 224 HG13 -0.03 0.01 -0.30 -0.04 1.21 0.86 1oisA1 ILE 224 HG23 -0.04 0.01 -0.23 -0.04 0.93 0.63 1oisA1 ILE 224 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.64 1oisA1 GLU 225 H -0.11 -0.04 0.00 -0.55 8.60 7.91 1oisA1 GLU 225 HA -0.12 -0.03 0.34 -0.75 4.29 3.72 1oisA1 GLU 225 HB2 -0.05 0.08 -0.50 -0.04 2.09 1.58 1oisA1 GLU 225 HB3 -0.06 0.00 0.16 -0.04 1.99 2.05 1oisA1 GLU 225 HG2 -0.06 -0.02 -0.04 -0.04 2.34 2.19 1oisA1 GLU 225 HG3 -0.03 0.02 -0.08 -0.04 2.34 2.20 1oisA1 ILE 226 H -0.19 0.12 0.04 -0.55 8.25 7.67 1oisA1 ILE 226 HA -0.95 0.11 0.65 -0.75 4.18 3.23 1oisA1 ILE 226 HB -0.06 0.02 0.10 -0.04 1.89 1.91 1oisA1 ILE 226 HG12 -0.50 0.07 -0.19 -0.04 1.49 0.83 1oisA1 ILE 226 HG13 -0.25 -0.13 -0.15 -0.04 1.21 0.64 1oisA1 ILE 226 HG23 0.35 0.01 -0.17 -0.04 0.93 1.07 1oisA1 ILE 226 HD13 0.11 0.01 -0.10 -0.04 0.88 0.86 1oisA1 LYS 227 H 0.07 0.17 0.16 -0.55 8.42 8.26 1oisA1 LYS 227 HA 0.16 0.26 0.93 -0.75 4.32 4.92 1oisA1 LYS 227 HB2 0.16 0.00 0.04 -0.04 1.87 2.03 1oisA1 LYS 227 HB3 0.12 -0.01 0.03 -0.04 1.79 1.89 1oisA1 LYS 227 HG2 0.04 0.03 -0.10 -0.04 1.46 1.38 1oisA1 LYS 227 HG3 0.02 0.01 -0.39 -0.04 1.46 1.05 1oisA1 LYS 227 HD2 0.07 0.03 -0.04 -0.04 1.69 1.71 1oisA1 LYS 227 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 1oisA1 LYS 227 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1oisA1 LYS 227 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 1oisA1 GLU 228 H 0.46 0.07 0.12 -0.55 8.60 8.70 1oisA1 GLU 228 HA 0.03 0.27 1.10 -0.75 4.29 4.94 1oisA1 GLU 228 HB2 0.06 -0.02 0.04 -0.04 2.09 2.13 1oisA1 GLU 228 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 1oisA1 GLU 228 HG2 0.07 0.11 -0.12 -0.04 2.34 2.36 1oisA1 GLU 228 HG3 0.14 -0.07 -0.38 -0.04 2.34 1.98 1oisA1 PHE 229 H -0.46 0.24 0.14 -0.55 8.34 7.70 1oisA1 PHE 229 HA -0.86 0.11 0.33 -0.75 4.62 3.43 1oisA1 PHE 229 HB2 -1.02 0.07 0.09 -0.04 3.15 2.24 1oisA1 PHE 229 HB3 -0.37 -0.04 0.13 -0.04 3.06 2.74 1oisA1 PHE 229 HD2 -0.03 -0.03 -0.08 -0.04 7.28 7.09 1oisA1 PHE 229 HE2 -0.38 0.02 -0.04 -0.04 7.38 6.93 1oisA1 PHE 229 HZ 0.03 0.09 -0.02 -0.04 7.32 7.37 1oisA1 SER 230 H -0.03 0.07 -0.07 -0.55 8.46 7.88 1oisA1 SER 230 HA -0.16 0.16 0.39 -0.75 4.49 4.13 1oisA1 SER 230 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.84 1oisA1 SER 230 HB3 -0.03 0.06 0.07 -0.04 3.93 3.99 1oisA1 ARG 231 H -0.20 0.21 -0.60 -0.55 8.46 7.31 1oisA1 ARG 231 HA -0.29 0.16 0.74 -0.75 4.34 4.20 1oisA1 ARG 231 HB2 -0.74 0.08 0.07 -0.04 1.90 1.27 1oisA1 ARG 231 HB3 -1.03 -0.10 0.16 -0.04 1.80 0.79 1oisA1 ARG 231 HG2 -0.23 0.04 -0.01 -0.04 1.67 1.43 1oisA1 ARG 231 HG3 -0.16 -0.09 -0.09 -0.04 1.67 1.29 1oisA1 ARG 231 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.12 1oisA1 ARG 231 HD3 -0.24 0.04 0.02 -0.04 3.22 3.00 1oisA1 CYS 232 H -0.32 0.45 -0.21 -0.55 8.50 7.87 1oisA1 CYS 232 HA -0.17 0.16 0.82 -0.75 4.58 4.64 1oisA1 CYS 232 HB2 -0.47 0.26 0.21 -0.04 2.97 2.93 1oisA1 CYS 232 HB3 -0.90 -0.09 -0.04 -0.04 2.97 1.90 1oisA1 ASP 233 H -0.27 0.64 0.32 -0.55 8.40 8.54 1oisA1 ASP 233 HA -0.06 0.14 0.90 -0.75 4.63 4.85 1oisA1 ASP 233 HB2 -0.07 0.11 -0.08 -0.04 2.71 2.63 1oisA1 ASP 233 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.80 1oisA1 PHE 234 H 0.26 0.30 0.11 -0.55 8.34 8.45 1oisA1 PHE 234 HA 0.14 0.16 0.85 -0.75 4.62 5.02 1oisA1 PHE 234 HB2 0.17 0.10 0.04 -0.04 3.15 3.41 1oisA1 PHE 234 HB3 0.21 -0.04 0.15 -0.04 3.06 3.34 1oisA1 PHE 234 HD2 0.14 0.03 -0.04 -0.04 7.28 7.36 1oisA1 PHE 234 HE2 -0.21 0.04 -0.03 -0.04 7.38 7.14 1oisA1 PHE 234 HZ 0.15 0.01 -0.06 -0.04 7.32 7.39 1oisA1 THR 235 H 0.15 0.12 -0.11 -0.55 8.28 7.89 1oisA1 THR 235 HA 0.23 0.11 0.33 -0.75 4.39 4.30 1oisA1 THR 235 HB 0.04 0.01 0.06 -0.04 4.32 4.40 1oisA1 THR 235 HG23 0.11 0.02 -0.06 -0.04 1.22 1.25 1oisA1 LYS 236 H 0.11 0.15 -0.14 -0.55 8.42 7.98 1oisA1 LYS 236 HA 0.07 0.09 0.44 -0.75 4.32 4.16 1oisA1 LYS 236 HB2 0.04 0.00 0.10 -0.04 1.87 1.96 1oisA1 LYS 236 HB3 0.16 0.14 0.10 -0.04 1.79 2.15 1oisA1 LYS 236 HG2 0.09 0.00 0.06 -0.04 1.46 1.57 1oisA1 LYS 236 HG3 0.05 -0.04 0.05 -0.04 1.46 1.47 1oisA1 LYS 236 HD2 0.09 0.10 0.04 -0.04 1.69 1.88 1oisA1 LYS 236 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 1oisA1 LYS 236 HE2 -0.11 -0.06 0.01 -0.04 2.99 2.78 1oisA1 LYS 236 HE3 0.22 0.02 0.02 -0.04 2.99 3.21 1oisA1 MET 237 H 0.15 0.11 -0.28 -0.55 8.47 7.90 1oisA1 MET 237 HA -0.18 0.08 0.35 -0.75 4.52 4.01 1oisA1 MET 237 HB2 0.28 0.09 0.12 -0.04 2.15 2.59 1oisA1 MET 237 HB3 0.25 0.02 -0.07 -0.04 2.03 2.18 1oisA1 MET 237 HG2 -0.00 0.05 -0.14 -0.04 2.63 2.50 1oisA1 MET 237 HG3 0.08 0.03 -0.29 -0.04 2.56 2.34 1oisA1 MET 237 HE3 0.13 0.01 -0.08 -0.04 2.10 2.12 1oisA1 PHE 238 H 0.33 0.55 -0.09 -0.55 8.34 8.57 1oisA1 PHE 238 HA 0.31 0.08 0.28 -0.75 4.62 4.54 1oisA1 PHE 238 HB2 0.13 0.08 0.13 -0.04 3.15 3.45 1oisA1 PHE 238 HB3 0.10 0.03 0.16 -0.04 3.06 3.31 1oisA1 PHE 238 HD2 0.07 0.14 0.04 -0.04 7.28 7.49 1oisA1 PHE 238 HE2 0.01 0.04 -0.03 -0.04 7.38 7.37 1oisA1 PHE 238 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 1oisA1 ASP 239 H 0.15 0.67 -0.06 -0.55 8.40 8.60 1oisA1 ASP 239 HA -0.26 0.01 0.40 -0.75 4.63 4.03 1oisA1 ASP 239 HB2 0.05 0.06 0.16 -0.04 2.71 2.93 1oisA1 ASP 239 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1oisA1 TYR 240 H -0.00 0.47 -0.36 -0.55 8.29 7.85 1oisA1 TYR 240 HA -0.11 0.02 0.47 -0.75 4.56 4.18 1oisA1 TYR 240 HB2 -0.18 0.02 0.10 -0.04 3.06 2.96 1oisA1 TYR 240 HB3 -0.45 0.14 0.17 -0.04 2.98 2.80 1oisA1 TYR 240 HD2 -0.35 0.02 -0.07 -0.04 7.15 6.71 1oisA1 TYR 240 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1oisA1 PHE 241 H -0.23 0.57 -0.10 -0.55 8.34 8.03 1oisA1 PHE 241 HA -0.12 0.03 0.53 -0.75 4.62 4.30 1oisA1 PHE 241 HB2 -0.06 0.14 0.21 -0.04 3.15 3.40 1oisA1 PHE 241 HB3 -0.02 -0.03 0.07 -0.04 3.06 3.04 1oisA1 PHE 241 HD2 0.13 -0.05 -0.15 -0.04 7.28 7.17 1oisA1 PHE 241 HE2 0.20 -0.06 -0.04 -0.04 7.38 7.44 1oisA1 PHE 241 HZ 0.16 -0.04 -0.00 -0.04 7.32 7.40 1oisA1 GLN 242 H -0.24 0.61 -0.12 -0.55 8.47 8.18 1oisA1 GLN 242 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1oisA1 GLN 242 HE22 -0.16 -0.01 -0.07 -0.04 7.69 7.40 1oisA1 GLN 242 HA -0.14 0.01 0.36 -0.75 4.36 3.83 1oisA1 GLN 242 HB2 -0.30 0.10 0.14 -0.04 2.15 2.05 1oisA1 GLN 242 HB3 -0.21 -0.05 0.04 -0.04 2.02 1.76 1oisA1 GLN 242 HG2 -1.09 0.26 0.08 -0.04 2.40 1.61 1oisA1 GLN 242 HG3 -1.01 -0.07 -0.03 -0.04 2.39 1.24 1oisA1 LEU 243 H -0.18 0.51 -0.24 -0.55 8.37 7.91 1oisA1 LEU 243 HA -0.10 -0.03 0.40 -0.75 4.35 3.88 1oisA1 LEU 243 HB2 -0.08 -0.05 0.12 -0.04 1.64 1.59 1oisA1 LEU 243 HB3 -0.19 0.13 0.28 -0.04 1.64 1.81 1oisA1 LEU 243 HG -0.10 -0.06 -0.09 -0.04 1.64 1.35 1oisA1 LEU 243 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1oisA1 LEU 243 HD23 -0.39 0.01 -0.06 -0.04 0.89 0.41 1oisA1 GLN 244 H -0.30 0.65 -0.14 -0.55 8.47 8.13 1oisA1 GLN 244 HE21 0.20 0.01 -0.02 -0.04 6.97 7.12 1oisA1 GLN 244 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 1oisA1 GLN 244 HA -0.17 -0.02 0.37 -0.75 4.36 3.78 1oisA1 GLN 244 HB2 -0.09 0.21 0.27 -0.04 2.15 2.50 1oisA1 GLN 244 HB3 -0.06 -0.04 -0.00 -0.04 2.02 1.88 1oisA1 GLN 244 HG2 -0.38 -0.07 0.05 -0.04 2.40 1.96 1oisA1 GLN 244 HG3 -0.90 0.17 0.04 -0.04 2.39 1.65 1oisA1 LYS 245 H -0.06 0.66 -0.07 -0.55 8.42 8.39 1oisA1 LYS 245 HA -0.03 -0.01 0.39 -0.75 4.32 3.92 1oisA1 LYS 245 HB2 -0.05 0.17 0.22 -0.04 1.87 2.17 1oisA1 LYS 245 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 1oisA1 LYS 245 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 1oisA1 LYS 245 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 1oisA1 LYS 245 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 1oisA1 LYS 245 HD3 -0.02 -0.03 -0.18 -0.04 1.68 1.41 1oisA1 LYS 245 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1oisA1 LYS 245 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1oisA1 GLU 246 H -0.06 0.61 -0.13 -0.55 8.60 8.47 1oisA1 GLU 246 HA -0.03 -0.02 0.34 -0.75 4.29 3.83 1oisA1 GLU 246 HB2 -0.05 -0.00 0.12 -0.04 2.09 2.13 1oisA1 GLU 246 HB3 -0.05 0.12 0.18 -0.04 1.99 2.19 1oisA1 GLU 246 HG2 -0.03 0.02 -0.23 -0.04 2.34 2.06 1oisA1 GLU 246 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.27 1oisA1 GLN 247 H -0.05 0.65 -0.11 -0.55 8.47 8.41 1oisA1 GLN 247 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 1oisA1 GLN 247 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1oisA1 GLN 247 HA -0.02 -0.02 0.38 -0.75 4.36 3.94 1oisA1 GLN 247 HB2 -0.05 0.17 0.17 -0.04 2.15 2.39 1oisA1 GLN 247 HB3 -0.02 -0.06 0.04 -0.04 2.02 1.93 1oisA1 GLN 247 HG2 -0.03 -0.07 0.04 -0.04 2.40 2.30 1oisA1 GLN 247 HG3 -0.05 0.14 0.07 -0.04 2.39 2.51 1oisA1 LYS 248 H -0.03 0.51 -0.30 -0.55 8.42 8.05 1oisA1 LYS 248 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1oisA1 LYS 248 HB2 -0.01 0.21 0.20 -0.04 1.87 2.22 1oisA1 LYS 248 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1oisA1 LYS 248 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.37 1oisA1 LYS 248 HG3 -0.02 0.02 0.01 -0.04 1.46 1.44 1oisA1 LYS 248 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.57 1oisA1 LYS 248 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 1oisA1 LYS 248 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1oisA1 LYS 248 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 1oisA1 LYS 249 H -0.02 0.46 -0.33 -0.55 8.42 7.99 1oisA1 LYS 249 HA -0.01 -0.02 0.32 -0.75 4.32 3.86 1oisA1 LYS 249 HB2 -0.01 0.12 0.07 -0.04 1.87 2.01 1oisA1 LYS 249 HB3 -0.01 -0.10 0.12 -0.04 1.79 1.76 1oisA1 LYS 249 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1oisA1 LYS 249 HG3 -0.02 0.08 0.18 -0.04 1.46 1.66 1oisA1 LYS 249 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1oisA1 LYS 249 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.64 1oisA1 LYS 249 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1oisA1 LYS 249 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1oisA1 GLN 250 H -0.01 0.41 -0.62 -0.55 8.47 7.71 1oisA1 GLN 250 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.86 1oisA1 GLN 250 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.66 1oisA1 GLN 250 HA -0.00 0.08 0.71 -0.75 4.36 4.39 1oisA1 GLN 250 HB2 -0.01 0.27 0.13 -0.04 2.15 2.50 1oisA1 GLN 250 HB3 -0.00 -0.07 0.14 -0.04 2.02 2.05 1oisA1 GLN 250 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 1oisA1 GLN 250 HG3 -0.01 -0.00 -0.04 -0.04 2.39 2.30 1oisA1 LEU 251 H -0.00 0.44 -0.29 -0.55 8.37 7.97 1oisA1 LEU 251 HA 0.00 -0.07 0.40 -0.75 4.35 3.93 1oisA1 LEU 251 HB2 0.00 0.12 0.15 -0.04 1.64 1.87 1oisA1 LEU 251 HB3 0.00 -0.20 0.10 -0.04 1.64 1.50 1oisA1 LEU 251 HG -0.00 0.05 0.06 -0.04 1.64 1.70 1oisA1 LEU 251 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 1oisA1 LEU 251 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.79 1oisA1 GLU 255 HA 0.01 -0.07 0.18 -0.75 4.29 3.65 1oisA1 GLU 255 HB2 0.01 0.36 -1.41 -0.04 2.09 1.00 1oisA1 GLU 255 HB3 0.01 -0.06 -0.32 -0.04 1.99 1.58 1oisA1 GLU 255 HG2 0.01 -0.11 -0.05 -0.04 2.34 2.15 1oisA1 GLU 255 HG3 0.01 0.01 0.21 -0.04 2.34 2.53 1oisA1 LYS 256 H 0.01 0.40 0.47 -0.55 8.42 8.75 1oisA1 LYS 256 HA 0.01 0.07 0.39 -0.75 4.32 4.03 1oisA1 LYS 256 HB2 0.01 -0.04 0.23 -0.04 1.87 2.03 1oisA1 LYS 256 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1oisA1 LYS 256 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 1oisA1 LYS 256 HG3 0.01 0.16 0.18 -0.04 1.46 1.76 1oisA1 LYS 256 HD2 0.01 0.03 0.06 -0.04 1.69 1.74 1oisA1 LYS 256 HD3 0.01 -0.08 0.04 -0.04 1.68 1.60 1oisA1 LYS 256 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 1oisA1 LYS 256 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1oisA1 LYS 257 H 0.01 0.22 0.00 -0.55 8.42 8.10 1oisA1 LYS 257 HA 0.02 0.06 0.37 -0.75 4.32 4.02 1oisA1 LYS 257 HB2 0.02 0.05 0.08 -0.04 1.87 1.98 1oisA1 LYS 257 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 1oisA1 LYS 257 HG2 0.02 0.03 0.03 -0.04 1.46 1.49 1oisA1 LYS 257 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1oisA1 LYS 257 HD2 0.01 -0.19 0.04 -0.04 1.69 1.52 1oisA1 LYS 257 HD3 0.01 0.07 0.05 -0.04 1.68 1.78 1oisA1 LYS 257 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1oisA1 LYS 257 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1oisA1 GLN 258 H 0.02 0.23 -0.45 -0.55 8.47 7.71 1oisA1 GLN 258 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1oisA1 GLN 258 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1oisA1 GLN 258 HA 0.02 0.03 0.38 -0.75 4.36 4.04 1oisA1 GLN 258 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1oisA1 GLN 258 HB3 0.02 0.17 0.14 -0.04 2.02 2.30 1oisA1 GLN 258 HG2 0.02 -0.07 -0.01 -0.04 2.40 2.31 1oisA1 GLN 258 HG3 0.02 -0.02 0.03 -0.04 2.39 2.39 1oisA1 ILE 259 H 0.02 0.72 -0.01 -0.55 8.25 8.43 1oisA1 ILE 259 HA 0.03 -0.01 0.40 -0.75 4.18 3.84 1oisA1 ILE 259 HB 0.02 0.21 0.20 -0.04 1.89 2.28 1oisA1 ILE 259 HG12 0.01 -0.06 0.03 -0.04 1.49 1.43 1oisA1 ILE 259 HG13 0.01 0.18 0.06 -0.04 1.21 1.42 1oisA1 ILE 259 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.81 1oisA1 ILE 259 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1oisA1 ARG 260 H 0.03 0.58 -0.17 -0.55 8.46 8.35 1oisA1 ARG 260 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 1oisA1 ARG 260 HB2 0.03 0.06 0.10 -0.04 1.90 2.04 1oisA1 ARG 260 HB3 0.03 0.25 0.20 -0.04 1.80 2.24 1oisA1 ARG 260 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.62 1oisA1 ARG 260 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 1oisA1 ARG 260 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1oisA1 ARG 260 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1oisA1 LEU 261 H 0.04 0.44 -0.42 -0.55 8.37 7.88 1oisA1 LEU 261 HA 0.05 0.02 0.51 -0.75 4.35 4.18 1oisA1 LEU 261 HB2 0.04 0.16 0.22 -0.04 1.64 2.01 1oisA1 LEU 261 HB3 0.04 -0.07 0.03 -0.04 1.64 1.59 1oisA1 LEU 261 HG 0.03 0.37 0.07 -0.04 1.64 2.06 1oisA1 LEU 261 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1oisA1 LEU 261 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.81 1oisA1 GLU 262 H 0.05 0.64 0.11 -0.55 8.60 8.85 1oisA1 GLU 262 HA 0.07 0.03 0.51 -0.75 4.29 4.15 1oisA1 GLU 262 HB2 0.04 0.06 0.14 -0.04 2.09 2.29 1oisA1 GLU 262 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 1oisA1 GLU 262 HG2 0.04 -0.04 0.03 -0.04 2.34 2.32 1oisA1 GLU 262 HG3 0.03 0.21 0.03 -0.04 2.34 2.58 1oisA1 ARG 263 H 0.08 0.54 -0.28 -0.55 8.46 8.25 1oisA1 ARG 263 HA 0.15 0.07 0.48 -0.75 4.34 4.29 1oisA1 ARG 263 HB2 0.07 0.06 0.07 -0.04 1.90 2.06 1oisA1 ARG 263 HB3 0.09 0.08 0.15 -0.04 1.80 2.07 1oisA1 ARG 263 HG2 0.16 -0.05 -0.23 -0.04 1.67 1.51 1oisA1 ARG 263 HG3 0.12 -0.00 -0.01 -0.04 1.67 1.73 1oisA1 ARG 263 HD2 0.08 -0.02 -0.05 -0.04 3.22 3.19 1oisA1 ARG 263 HD3 0.06 0.01 -0.04 -0.04 3.22 3.20 1oisA1 GLU 264 H 0.10 0.52 0.03 -0.55 8.60 8.71 1oisA1 GLU 264 HA 0.13 0.01 0.39 -0.75 4.29 4.06 1oisA1 GLU 264 HB2 0.08 0.07 0.13 -0.04 2.09 2.33 1oisA1 GLU 264 HB3 0.08 -0.04 0.06 -0.04 1.99 2.05 1oisA1 GLU 264 HG2 0.09 -0.07 0.06 -0.04 2.34 2.38 1oisA1 GLU 264 HG3 0.08 0.15 0.21 -0.04 2.34 2.74 1oisA1 LYS 265 H 0.11 0.40 -0.43 -0.55 8.42 7.95 1oisA1 LYS 265 HA 0.08 0.02 0.47 -0.75 4.32 4.13 1oisA1 LYS 265 HB2 0.08 0.23 0.15 -0.04 1.87 2.29 1oisA1 LYS 265 HB3 0.12 0.08 0.08 -0.04 1.79 2.02 1oisA1 LYS 265 HG2 0.08 -0.01 -0.03 -0.04 1.46 1.46 1oisA1 LYS 265 HG3 0.06 -0.04 0.08 -0.04 1.46 1.52 1oisA1 LYS 265 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 1oisA1 LYS 265 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.64 1oisA1 LYS 265 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.94 1oisA1 LYS 265 HE3 0.06 0.07 0.02 -0.04 2.99 3.10 1oisA1 PHE 266 H 0.26 0.33 -0.25 -0.55 8.34 8.13 1oisA1 PHE 266 HA 0.10 0.03 0.47 -0.75 4.62 4.48 1oisA1 PHE 266 HB2 0.08 0.01 0.17 -0.04 3.15 3.38 1oisA1 PHE 266 HB3 0.09 0.15 0.29 -0.04 3.06 3.54 1oisA1 PHE 266 HD2 0.11 -0.00 -0.02 -0.04 7.28 7.33 1oisA1 PHE 266 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.35 1oisA1 PHE 266 HZ 0.06 0.02 -0.02 -0.04 7.32 7.34 1oisA1 GLU 267 H 0.21 0.70 -0.02 -0.55 8.60 8.95 1oisA1 GLU 267 HA -0.03 0.06 0.42 -0.75 4.29 3.99 1oisA1 GLU 267 HB2 0.15 0.04 0.03 -0.04 2.09 2.26 1oisA1 GLU 267 HB3 0.18 -0.08 0.07 -0.04 1.99 2.13 1oisA1 GLU 267 HG2 0.37 -0.01 -0.04 -0.04 2.34 2.62 1oisA1 GLU 267 HG3 0.36 0.25 0.01 -0.04 2.34 2.92 1oisA1 GLU 268 H -0.00 0.31 -0.84 -0.55 8.60 7.53 1oisA1 GLU 268 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 1oisA1 GLU 268 HB2 0.05 0.08 0.18 -0.04 2.09 2.36 1oisA1 GLU 268 HB3 0.00 0.18 0.14 -0.04 1.99 2.27 1oisA1 GLU 268 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 1oisA1 GLU 268 HG3 0.06 -0.01 -0.16 -0.04 2.34 2.19 1oisA1 ASP 269 H -0.17 0.36 -0.27 -0.55 8.40 7.77 1oisA1 ASP 269 HA -0.18 0.05 0.31 -0.75 4.63 4.06 1oisA1 ASP 269 HB2 -0.78 0.08 0.02 -0.04 2.71 1.98 1oisA1 ASP 269 HB3 -0.40 -0.03 0.09 -0.04 2.70 2.32 1oisA1 TYR 270 H -0.21 0.23 -0.42 -0.55 8.29 7.34 1oisA1 TYR 270 HA -0.18 0.18 0.82 -0.75 4.56 4.62 1oisA1 TYR 270 HB2 -0.57 -0.01 -0.01 -0.04 3.06 2.43 1oisA1 TYR 270 HB3 -0.11 0.03 -0.01 -0.04 2.98 2.85 1oisA1 TYR 270 HD2 -0.19 0.05 -0.29 -0.04 7.15 6.68 1oisA1 TYR 270 HE2 -0.47 0.12 -0.09 -0.04 6.85 6.36 1oisA1 LYS 271 H -0.54 0.43 0.01 -0.55 8.42 7.76 1oisA1 LYS 271 HA -0.91 0.06 0.56 -0.75 4.32 3.27 1oisA1 LYS 271 HB2 -0.71 0.04 0.11 -0.04 1.87 1.27 1oisA1 LYS 271 HB3 -0.77 0.07 0.10 -0.04 1.79 1.14 1oisA1 LYS 271 HG2 -1.09 -0.07 0.13 -0.04 1.46 0.39 1oisA1 LYS 271 HG3 -0.30 -0.01 0.16 -0.04 1.46 1.27 1oisA1 LYS 271 HD2 -0.14 -0.01 0.00 -0.04 1.69 1.50 1oisA1 LYS 271 HD3 -0.39 0.02 -0.01 -0.04 1.68 1.27 1oisA1 LYS 271 HE2 -0.17 -0.03 0.03 -0.04 2.99 2.77 1oisA1 LYS 271 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 1oisA1 PHE 272 H -0.22 0.26 -0.40 -0.55 8.34 7.43 1oisA1 PHE 272 HA -0.07 0.21 1.09 -0.75 4.62 5.10 1oisA1 PHE 272 HB2 -0.10 0.03 -0.01 -0.04 3.15 3.04 1oisA1 PHE 272 HB3 -0.06 0.01 0.03 -0.04 3.06 2.99 1oisA1 PHE 272 HD2 -0.06 0.12 -0.14 -0.04 7.28 7.16 1oisA1 PHE 272 HE2 -0.03 -0.04 -0.04 -0.04 7.38 7.23 1oisA1 PHE 272 HZ -0.01 -0.05 -0.03 -0.04 7.32 7.19 1oisA1 CYS 273 H 0.10 0.68 0.39 -0.55 8.50 9.12 1oisA1 CYS 273 HA 0.01 0.17 0.85 -0.75 4.58 4.85 1oisA1 CYS 273 HB2 0.01 0.23 0.26 -0.04 2.97 3.43 1oisA1 CYS 273 HB3 -0.01 0.02 -0.14 -0.04 2.97 2.80 1oisA1 GLU 274 H -0.03 0.72 0.26 -0.55 8.60 9.00 1oisA1 GLU 274 HA -0.02 0.25 0.77 -0.75 4.29 4.54 1oisA1 GLU 274 HB2 -0.03 0.06 -0.11 -0.04 2.09 1.96 1oisA1 GLU 274 HB3 -0.04 -0.05 0.14 -0.04 1.99 1.99 1oisA1 GLU 274 HG2 -0.03 -0.17 -0.25 -0.04 2.34 1.85 1oisA1 GLU 274 HG3 -0.02 0.04 -0.49 -0.04 2.34 1.83 1oisA1 LEU 275 H -0.02 0.81 0.16 -0.55 8.37 8.78 1oisA1 LEU 275 HA -0.08 0.16 0.99 -0.75 4.35 4.67 1oisA1 LEU 275 HB2 -0.07 0.01 -0.03 -0.04 1.64 1.50 1oisA1 LEU 275 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 1oisA1 LEU 275 HG 0.05 -0.04 -0.11 -0.04 1.64 1.50 1oisA1 LEU 275 HD13 -0.08 0.08 0.11 -0.04 0.93 1.00 1oisA1 LEU 275 HD23 0.02 0.02 -0.01 -0.04 0.89 0.89 1oisA1 ASP 276 H 0.03 0.69 0.28 -0.55 8.40 8.86 1oisA1 ASP 276 HA 0.05 -0.07 0.42 -0.75 4.63 4.28 1oisA1 ASP 276 HB2 0.04 0.21 0.02 -0.04 2.71 2.94 1oisA1 ASP 276 HB3 0.04 0.02 0.26 -0.04 2.70 2.98 1oisA1 GLY 277 H -0.00 0.05 -0.38 -0.55 8.43 7.55 1oisA1 GLY 277 HA2 -0.01 -0.01 0.17 -0.51 4.01 3.65 1oisA1 GLY 277 HA3 -0.00 0.06 0.18 -0.51 4.01 3.73 1oisA1 ARG 278 H -0.00 0.58 -0.71 -0.55 8.46 7.77 1oisA1 ARG 278 HA -0.02 0.14 1.00 -0.75 4.34 4.71 1oisA1 ARG 278 HB2 0.00 0.13 0.08 -0.04 1.90 2.07 1oisA1 ARG 278 HB3 -0.00 0.05 -0.11 -0.04 1.80 1.70 1oisA1 ARG 278 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1oisA1 ARG 278 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 1oisA1 ARG 278 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1oisA1 ARG 278 HD3 -0.00 0.04 0.00 -0.04 3.22 3.22 1oisA1 ARG 279 H -0.04 0.11 0.15 -0.55 8.46 8.13 1oisA1 ARG 279 HA -0.02 0.22 0.61 -0.75 4.34 4.39 1oisA1 ARG 279 HB2 -0.09 -0.03 0.14 -0.04 1.90 1.88 1oisA1 ARG 279 HB3 -0.10 -0.05 0.19 -0.04 1.80 1.79 1oisA1 ARG 279 HG2 -0.31 -0.05 -0.02 -0.04 1.67 1.26 1oisA1 ARG 279 HG3 -0.25 -0.00 -0.16 -0.04 1.67 1.22 1oisA1 ARG 279 HD2 -0.05 -0.01 -0.09 -0.04 3.22 3.02 1oisA1 ARG 279 HD3 0.05 0.26 0.09 -0.04 3.22 3.57 1oisA1 GLU 280 H 0.04 0.72 0.47 -0.55 8.60 9.29 1oisA1 GLU 280 HA 0.07 0.16 0.95 -0.75 4.29 4.72 1oisA1 GLU 280 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 1oisA1 GLU 280 HB3 0.04 0.01 0.14 -0.04 1.99 2.14 1oisA1 GLU 280 HG2 0.01 0.17 -0.30 -0.04 2.34 2.18 1oisA1 GLU 280 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.26 1oisA1 GLN 281 H 0.11 0.13 0.20 -0.55 8.47 8.36 1oisA1 GLN 281 HE21 0.04 -0.05 0.01 -0.04 6.97 6.92 1oisA1 GLN 281 HE22 -0.02 0.05 0.01 -0.04 7.69 7.69 1oisA1 GLN 281 HA 0.12 0.32 1.00 -0.75 4.36 5.05 1oisA1 GLN 281 HB2 0.24 -0.03 0.10 -0.04 2.15 2.42 1oisA1 GLN 281 HB3 0.07 -0.08 0.08 -0.04 2.02 2.05 1oisA1 GLN 281 HG2 -0.07 0.02 -0.08 -0.04 2.40 2.23 1oisA1 GLN 281 HG3 -0.40 0.24 0.20 -0.04 2.39 2.38 1oisA1 VAL 282 H -0.18 0.92 0.36 -0.55 8.24 8.79 1oisA1 VAL 282 HA 0.01 0.02 0.97 -0.75 4.13 4.39 1oisA1 VAL 282 HB -0.08 0.16 -0.07 -0.04 2.12 2.09 1oisA1 VAL 282 HG13 0.12 -0.02 -0.33 -0.04 0.97 0.69 1oisA1 VAL 282 HG23 -0.03 -0.02 -0.35 -0.04 0.95 0.51 1oisA1 GLY 283 H 0.06 0.68 0.30 -0.55 8.43 8.92 1oisA1 GLY 283 HA2 0.12 0.11 0.95 -0.51 4.01 4.69 1oisA1 GLY 283 HA3 0.05 -0.02 0.32 -0.51 4.01 3.85 1oisA1 ASN 284 H -0.03 0.11 0.14 -0.55 8.53 8.20 1oisA1 ASN 284 HD21 -0.02 -0.09 0.05 -0.04 7.03 6.93 1oisA1 ASN 284 HD22 -0.02 0.25 0.17 -0.04 7.74 8.11 1oisA1 ASN 284 HA -0.10 0.01 0.34 -0.75 4.76 4.25 1oisA1 ASN 284 HB2 0.04 0.42 0.64 -0.04 2.88 3.94 1oisA1 ASN 284 HB3 0.04 0.05 0.44 -0.04 2.79 3.29 1oisA1 PHE 285 H -0.25 0.05 -0.02 -0.55 8.34 7.58 1oisA1 PHE 285 HA 0.07 0.15 0.33 -0.75 4.62 4.41 1oisA1 PHE 285 HB2 0.08 0.03 0.12 -0.04 3.15 3.33 1oisA1 PHE 285 HB3 0.05 0.17 -0.04 -0.04 3.06 3.20 1oisA1 PHE 285 HD2 -0.05 -0.00 -0.16 -0.04 7.28 7.02 1oisA1 PHE 285 HE2 -0.04 0.00 0.01 -0.04 7.38 7.31 1oisA1 PHE 285 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.21 1oisA1 LYS 286 H -0.27 0.01 -0.60 -0.55 8.42 7.00 1oisA1 LYS 286 HA -0.13 0.25 0.99 -0.75 4.32 4.67 1oisA1 LYS 286 HB2 -0.28 -0.10 -0.01 -0.04 1.87 1.44 1oisA1 LYS 286 HB3 -0.13 0.13 -0.09 -0.04 1.79 1.66 1oisA1 LYS 286 HG2 -0.11 0.09 -0.09 -0.04 1.46 1.31 1oisA1 LYS 286 HG3 -0.75 -0.12 -0.22 -0.04 1.46 0.33 1oisA1 LYS 286 HD2 -0.09 0.05 -0.08 -0.04 1.69 1.53 1oisA1 LYS 286 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1oisA1 LYS 286 HE2 -0.37 -0.03 -0.06 -0.04 2.99 2.48 1oisA1 LYS 286 HE3 -0.26 -0.03 -0.05 -0.04 2.99 2.60 1oisA1 VAL 287 H -0.19 0.62 0.18 -0.55 8.24 8.30 1oisA1 VAL 287 HA 0.10 0.04 0.74 -0.75 4.13 4.26 1oisA1 VAL 287 HB -0.73 -0.05 -0.04 -0.04 2.12 1.26 1oisA1 VAL 287 HG13 -0.72 0.02 -0.09 -0.04 0.97 0.14 1oisA1 VAL 287 HG23 -0.24 0.01 -0.10 -0.04 0.95 0.59 1oisA1 GLU 288 H 0.13 0.05 0.08 -0.55 8.60 8.31 1oisA1 GLU 288 HA -0.00 0.08 0.43 -0.75 4.29 4.04 1oisA1 GLU 288 HB2 0.08 -0.08 0.06 -0.04 2.09 2.11 1oisA1 GLU 288 HB3 0.02 0.10 -0.02 -0.04 1.99 2.04 1oisA1 GLU 288 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1oisA1 GLU 288 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 1oisA1 PRO 289 HA 0.01 0.10 0.50 -0.51 4.44 4.54 1oisA1 PRO 289 HB2 -0.02 0.06 -0.04 -0.04 2.28 2.24 1oisA1 PRO 289 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 1oisA1 PRO 289 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 1oisA1 PRO 289 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 1oisA1 PRO 289 HD2 -0.02 0.04 0.14 -0.04 3.68 3.80 1oisA1 PRO 289 HD3 -0.01 0.09 0.22 -0.04 3.65 3.90 1oisA1 PRO 290 HA -0.06 0.16 0.26 -0.51 4.44 4.29 1oisA1 PRO 290 HB2 0.16 -0.01 -0.01 -0.04 2.28 2.39 1oisA1 PRO 290 HB3 0.06 -0.11 -0.06 -0.04 2.02 1.88 1oisA1 PRO 290 HG2 0.26 0.02 0.00 -0.04 2.03 2.28 1oisA1 PRO 290 HG3 0.14 -0.02 0.05 -0.04 2.03 2.16 1oisA1 PRO 290 HD2 0.07 0.11 0.18 -0.04 3.68 4.00 1oisA1 PRO 290 HD3 0.04 0.08 0.17 -0.04 3.65 3.90 1oisA1 ASP 291 H -0.25 0.45 0.30 -0.55 8.40 8.36 1oisA1 ASP 291 HA -1.87 0.03 0.27 -0.75 4.63 2.31 1oisA1 ASP 291 HB2 -0.35 0.25 -0.27 -0.04 2.71 2.30 1oisA1 ASP 291 HB3 -0.23 -0.01 -0.12 -0.04 2.70 2.30 1oisA1 LEU 292 H -0.23 0.16 0.09 -0.55 8.37 7.85 1oisA1 LEU 292 HA 0.01 0.15 0.73 -0.75 4.35 4.49 1oisA1 LEU 292 HB2 0.10 -0.03 -0.01 -0.04 1.64 1.66 1oisA1 LEU 292 HB3 -0.10 0.04 -0.11 -0.04 1.64 1.44 1oisA1 LEU 292 HG 0.22 -0.06 -0.11 -0.04 1.64 1.65 1oisA1 LEU 292 HD13 0.03 0.02 -0.13 -0.04 0.93 0.81 1oisA1 LEU 292 HD23 0.30 0.05 -0.17 -0.04 0.89 1.03 1oisA1 PHE 293 H 0.10 0.88 0.19 -0.55 8.34 8.96 1oisA1 PHE 293 HA -0.05 0.07 0.51 -0.75 4.62 4.40 1oisA1 PHE 293 HB2 -0.09 0.01 0.00 -0.04 3.15 3.03 1oisA1 PHE 293 HB3 -0.10 0.04 0.13 -0.04 3.06 3.09 1oisA1 PHE 293 HD2 -0.06 0.11 -0.25 -0.04 7.28 7.05 1oisA1 PHE 293 HE2 -0.32 -0.04 -0.19 -0.04 7.38 6.79 1oisA1 PHE 293 HZ -0.24 -0.03 -0.09 -0.04 7.32 6.92 1oisA1 ARG 294 H -0.44 0.24 0.09 -0.55 8.46 7.80 1oisA1 ARG 294 HA -0.32 0.07 0.85 -0.75 4.34 4.18 1oisA1 ARG 294 HB2 -0.32 0.02 0.17 -0.04 1.90 1.73 1oisA1 ARG 294 HB3 -0.58 0.00 0.04 -0.04 1.80 1.22 1oisA1 ARG 294 HG2 -0.99 -0.05 -0.04 -0.04 1.67 0.55 1oisA1 ARG 294 HG3 -0.17 0.07 -0.37 -0.04 1.67 1.16 1oisA1 ARG 294 HD2 -0.22 0.01 -0.02 -0.04 3.22 2.95 1oisA1 ARG 294 HD3 -0.17 0.08 0.01 -0.04 3.22 3.10 1oisA1 GLY 295 H -0.35 0.12 0.10 -0.55 8.43 7.76 1oisA1 GLY 295 HA2 -0.44 0.18 0.83 -0.51 4.01 4.07 1oisA1 GLY 295 HA3 -0.24 -0.01 0.24 -0.51 4.01 3.49 1oisA1 ARG 296 H 0.14 0.12 0.14 -0.55 8.46 8.30 1oisA1 ARG 296 HA 0.06 0.21 0.84 -0.75 4.34 4.71 1oisA1 ARG 296 HB2 0.04 0.00 0.12 -0.04 1.90 2.02 1oisA1 ARG 296 HB3 0.04 0.05 0.02 -0.04 1.80 1.88 1oisA1 ARG 296 HG2 0.12 -0.05 0.09 -0.04 1.67 1.79 1oisA1 ARG 296 HG3 0.06 0.00 -0.06 -0.04 1.67 1.63 1oisA1 ARG 296 HD2 0.05 0.02 0.01 -0.04 3.22 3.25 1oisA1 ARG 296 HD3 0.03 0.02 0.01 -0.04 3.22 3.25 1oisA1 GLY 297 H 0.03 0.15 0.17 -0.55 8.43 8.24 1oisA1 GLY 297 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1oisA1 GLY 297 HA3 0.04 -0.00 0.30 -0.51 4.01 3.84 1oisA1 ALA 298 H 0.05 0.14 0.13 -0.55 8.40 8.17 1oisA1 ALA 298 HA 0.07 0.18 0.69 -0.75 4.34 4.52 1oisA1 ALA 298 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1oisA1 HIS 299 H 0.18 0.29 -0.72 -0.55 8.41 7.61 1oisA1 HIS 299 HA 0.12 0.10 0.42 -0.75 4.63 4.52 1oisA1 HIS 299 HB2 0.14 0.23 0.02 -0.04 3.26 3.61 1oisA1 HIS 299 HB3 0.19 -0.13 -0.02 -0.04 3.20 3.20 1oisA1 HIS 299 HD2 0.22 -0.02 0.05 -0.04 6.97 7.17 1oisA1 HIS 299 HE1 0.54 0.08 -0.06 -0.04 7.75 8.26 1oisA1 PRO 300 HA 0.14 0.11 0.36 -0.51 4.44 4.54 1oisA1 PRO 300 HB2 0.08 0.04 0.06 -0.04 2.28 2.42 1oisA1 PRO 300 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 1oisA1 PRO 300 HG2 0.11 0.01 0.05 -0.04 2.03 2.16 1oisA1 PRO 300 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1oisA1 PRO 300 HD2 -0.28 0.01 0.24 -0.04 3.68 3.60 1oisA1 PRO 300 HD3 -0.02 0.27 0.29 -0.04 3.65 4.15 1oisA1 LYS 301 H 0.74 0.03 -0.45 -0.55 8.42 8.18 1oisA1 LYS 301 HA 0.13 0.28 0.81 -0.75 4.32 4.79 1oisA1 LYS 301 HB2 0.18 -0.05 -0.09 -0.04 1.87 1.86 1oisA1 LYS 301 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.74 1oisA1 LYS 301 HG2 0.03 0.07 -0.09 -0.04 1.46 1.43 1oisA1 LYS 301 HG3 0.22 -0.07 -0.12 -0.04 1.46 1.46 1oisA1 LYS 301 HD2 -0.24 -0.07 -0.07 -0.04 1.69 1.26 1oisA1 LYS 301 HD3 -0.40 0.03 0.00 -0.04 1.68 1.27 1oisA1 LYS 301 HE2 -0.15 0.20 0.06 -0.04 2.99 3.06 1oisA1 LYS 301 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 1oisA1 THR 302 H 0.30 0.31 -0.34 -0.55 8.28 8.01 1oisA1 THR 302 HA 0.05 -0.00 0.37 -0.75 4.39 4.06 1oisA1 THR 302 HB 0.17 0.01 0.08 -0.04 4.32 4.53 1oisA1 THR 302 HG23 0.27 0.04 -0.12 -0.04 1.22 1.36 1oisA1 GLY 303 H -0.04 0.79 0.36 -0.55 8.43 8.99 1oisA1 GLY 303 HA2 -1.40 -0.03 0.32 -0.51 4.01 2.38 1oisA1 GLY 303 HA3 -0.68 0.19 0.74 -0.51 4.01 3.75 1oisA1 LYS 304 H 0.05 0.41 -0.12 -0.55 8.42 8.21 1oisA1 LYS 304 HA -0.02 0.10 0.49 -0.75 4.32 4.14 1oisA1 LYS 304 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 1oisA1 LYS 304 HB3 -0.06 0.02 0.01 -0.04 1.79 1.72 1oisA1 LYS 304 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.39 1oisA1 LYS 304 HG3 0.01 0.08 -0.05 -0.04 1.46 1.45 1oisA1 LYS 304 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 1oisA1 LYS 304 HD3 -0.10 0.01 0.03 -0.04 1.68 1.57 1oisA1 LYS 304 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 1oisA1 LYS 304 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 1oisA1 LEU 305 H 0.01 0.13 0.14 -0.55 8.37 8.11 1oisA1 LEU 305 HA 0.06 0.13 0.73 -0.75 4.35 4.51 1oisA1 LEU 305 HB2 0.14 0.02 0.05 -0.04 1.64 1.81 1oisA1 LEU 305 HB3 0.04 -0.04 0.14 -0.04 1.64 1.74 1oisA1 LEU 305 HG 0.07 -0.04 -0.63 -0.04 1.64 1.00 1oisA1 LEU 305 HD13 0.30 0.03 -0.14 -0.04 0.93 1.08 1oisA1 LEU 305 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1oisA1 LYS 306 H -0.01 0.78 0.34 -0.55 8.42 8.97 1oisA1 LYS 306 HA -0.04 -0.06 0.64 -0.75 4.32 4.10 1oisA1 LYS 306 HB2 -0.05 0.05 0.16 -0.04 1.87 1.99 1oisA1 LYS 306 HB3 -0.01 0.05 0.02 -0.04 1.79 1.80 1oisA1 LYS 306 HG2 -0.04 -0.11 -0.04 -0.04 1.46 1.22 1oisA1 LYS 306 HG3 0.05 0.01 -0.10 -0.04 1.46 1.37 1oisA1 LYS 306 HD2 0.04 0.04 -0.07 -0.04 1.69 1.66 1oisA1 LYS 306 HD3 0.16 -0.08 -0.07 -0.04 1.68 1.64 1oisA1 LYS 306 HE2 0.07 -0.02 -0.44 -0.04 2.99 2.56 1oisA1 LYS 306 HE3 -0.04 0.05 -0.24 -0.04 2.99 2.73 1oisA1 ARG 307 H -0.01 0.07 0.07 -0.55 8.46 8.03 1oisA1 ARG 307 HA 0.04 0.06 0.53 -0.75 4.34 4.22 1oisA1 ARG 307 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.87 1oisA1 ARG 307 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 1oisA1 ARG 307 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.55 1oisA1 ARG 307 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 1oisA1 ARG 307 HD2 -0.03 0.01 0.00 -0.04 3.22 3.17 1oisA1 ARG 307 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1oisA1 ARG 308 H 0.03 0.06 0.13 -0.55 8.46 8.13 1oisA1 ARG 308 HA 0.01 0.12 0.45 -0.75 4.34 4.18 1oisA1 ARG 308 HB2 0.05 -0.01 0.12 -0.04 1.90 2.02 1oisA1 ARG 308 HB3 0.02 -0.07 0.06 -0.04 1.80 1.76 1oisA1 ARG 308 HG2 -0.00 0.09 -0.32 -0.04 1.67 1.39 1oisA1 ARG 308 HG3 0.03 0.08 0.02 -0.04 1.67 1.76 1oisA1 ARG 308 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.06 1oisA1 ARG 308 HD3 0.01 0.07 -0.06 -0.04 3.22 3.19 1oisA1 VAL 309 H -0.03 0.24 0.13 -0.55 8.24 8.03 1oisA1 VAL 309 HA -0.07 0.04 0.62 -0.75 4.13 3.97 1oisA1 VAL 309 HB -0.28 0.03 0.10 -0.04 2.12 1.92 1oisA1 VAL 309 HG13 -0.74 -0.00 -0.16 -0.04 0.97 0.03 1oisA1 VAL 309 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 1oisA1 ASN 310 H -0.06 0.13 0.14 -0.55 8.53 8.20 1oisA1 ASN 310 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 1oisA1 ASN 310 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 1oisA1 ASN 310 HA -0.22 0.27 0.79 -0.75 4.76 4.85 1oisA1 ASN 310 HB2 -0.06 -0.03 0.08 -0.04 2.88 2.83 1oisA1 ASN 310 HB3 -0.19 -0.03 0.11 -0.04 2.79 2.64 1oisA1 PRO 311 HA 0.02 0.09 0.38 -0.51 4.44 4.41 1oisA1 PRO 311 HB2 -0.49 0.16 -0.04 -0.04 2.28 1.87 1oisA1 PRO 311 HB3 -1.24 0.04 -0.07 -0.04 2.02 0.71 1oisA1 PRO 311 HG2 -1.10 0.05 0.01 -0.04 2.03 0.95 1oisA1 PRO 311 HG3 -1.61 0.10 0.05 -0.04 2.03 0.53 1oisA1 PRO 311 HD2 -0.88 0.08 0.18 -0.04 3.68 3.03 1oisA1 PRO 311 HD3 -1.04 0.21 0.20 -0.04 3.65 2.98 1oisA1 GLU 312 H -0.10 0.06 -0.27 -0.55 8.60 7.74 1oisA1 GLU 312 HA 0.07 0.17 0.21 -0.75 4.29 3.98 1oisA1 GLU 312 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 1oisA1 GLU 312 HB3 0.03 0.03 0.03 -0.04 1.99 2.03 1oisA1 GLU 312 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1oisA1 GLU 312 HG3 0.01 0.14 -0.01 -0.04 2.34 2.44 1oisA1 ASP 313 H 0.04 0.43 -0.44 -0.55 8.40 7.89 1oisA1 ASP 313 HA 0.09 0.13 0.67 -0.75 4.63 4.76 1oisA1 ASP 313 HB2 -0.01 0.14 0.09 -0.04 2.71 2.89 1oisA1 ASP 313 HB3 0.08 -0.05 0.15 -0.04 2.70 2.84 1oisA1 ILE 314 H 0.23 0.32 -0.16 -0.55 8.25 8.09 1oisA1 ILE 314 HA 0.33 0.32 0.87 -0.75 4.18 4.95 1oisA1 ILE 314 HB 0.62 0.03 0.10 -0.04 1.89 2.60 1oisA1 ILE 314 HG12 -0.20 -0.01 -0.24 -0.04 1.49 1.01 1oisA1 ILE 314 HG13 -0.09 -0.09 -0.29 -0.04 1.21 0.70 1oisA1 ILE 314 HG23 0.33 -0.02 -0.21 -0.04 0.93 0.99 1oisA1 ILE 314 HD13 -0.28 -0.01 -0.25 -0.04 0.88 0.30 1oisA1 VAL 315 H 0.29 0.60 0.38 -0.55 8.24 8.96 1oisA1 VAL 315 HA 0.22 0.26 1.03 -0.75 4.13 4.89 1oisA1 VAL 315 HB 0.23 -0.08 0.10 -0.04 2.12 2.33 1oisA1 VAL 315 HG13 0.33 -0.01 -0.22 -0.04 0.97 1.03 1oisA1 VAL 315 HG23 0.19 0.03 -0.16 -0.04 0.95 0.97 1oisA1 LEU 316 H 0.06 0.60 0.30 -0.55 8.37 8.78 1oisA1 LEU 316 HA 0.14 0.21 0.96 -0.75 4.35 4.91 1oisA1 LEU 316 HB2 -0.25 -0.06 0.20 -0.04 1.64 1.49 1oisA1 LEU 316 HB3 -0.20 0.08 0.05 -0.04 1.64 1.53 1oisA1 LEU 316 HG -0.86 -0.02 -0.01 -0.04 1.64 0.71 1oisA1 LEU 316 HD13 -1.44 0.01 -0.01 -0.04 0.93 -0.54 1oisA1 LEU 316 HD23 -0.49 -0.00 -0.06 -0.04 0.89 0.29 1oisA1 ASN 317 H 0.26 0.91 0.24 -0.55 8.53 9.40 1oisA1 ASN 317 HD21 0.11 0.40 0.04 -0.04 7.03 7.54 1oisA1 ASN 317 HD22 -0.30 0.27 -0.10 -0.04 7.74 7.57 1oisA1 ASN 317 HA -0.03 0.15 0.87 -0.75 4.76 5.00 1oisA1 ASN 317 HB2 -0.40 -0.12 -0.27 -0.04 2.88 2.06 1oisA1 ASN 317 HB3 -0.18 0.23 0.06 -0.04 2.79 2.86 1oisA1 LEU 318 H -0.01 0.67 0.26 -0.55 8.37 8.75 1oisA1 LEU 318 HA -0.36 0.03 0.41 -0.75 4.35 3.68 1oisA1 LEU 318 HB2 -0.16 0.05 0.17 -0.04 1.64 1.66 1oisA1 LEU 318 HB3 -0.29 0.00 0.06 -0.04 1.64 1.38 1oisA1 LEU 318 HG -0.28 -0.06 -0.39 -0.04 1.64 0.87 1oisA1 LEU 318 HD13 -0.02 0.06 -0.13 -0.04 0.93 0.79 1oisA1 LEU 318 HD23 -0.24 0.01 -0.14 -0.04 0.89 0.48 1oisA1 SER 319 H -0.27 0.64 0.33 -0.55 8.46 8.62 1oisA1 SER 319 HA 0.35 0.05 0.57 -0.75 4.49 4.70 1oisA1 SER 319 HB2 -0.05 0.18 0.19 -0.04 3.95 4.23 1oisA1 SER 319 HB3 0.05 -0.10 0.05 -0.04 3.93 3.88 1oisA1 LYS 320 H 0.03 0.10 0.21 -0.55 8.42 8.20 1oisA1 LYS 320 HA -1.17 0.18 0.32 -0.75 4.32 2.90 1oisA1 LYS 320 HB2 -0.13 -0.09 0.19 -0.04 1.87 1.79 1oisA1 LYS 320 HB3 -0.27 0.04 0.05 -0.04 1.79 1.57 1oisA1 LYS 320 HG2 -0.48 0.05 0.08 -0.04 1.46 1.07 1oisA1 LYS 320 HG3 -0.15 -0.00 0.16 -0.04 1.46 1.43 1oisA1 LYS 320 HD2 -0.05 -0.04 0.09 -0.04 1.69 1.66 1oisA1 LYS 320 HD3 -0.08 -0.00 0.06 -0.04 1.68 1.62 1oisA1 LYS 320 HE2 0.03 0.07 0.11 -0.04 2.99 3.16 1oisA1 LYS 320 HE3 -0.01 -0.03 0.07 -0.04 2.99 2.98 1oisA1 ASP 321 H -0.05 -0.01 -0.07 -0.55 8.40 7.72 1oisA1 ASP 321 HA -0.04 0.13 0.34 -0.75 4.63 4.31 1oisA1 ASP 321 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.64 1oisA1 ASP 321 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 1oisA1 ALA 322 H -0.03 0.05 -0.69 -0.55 8.40 7.18 1oisA1 ALA 322 HA -0.04 -0.01 0.29 -0.75 4.34 3.83 1oisA1 ALA 322 HB3 -0.07 0.02 0.11 -0.04 1.41 1.42 1oisA1 PRO 323 HA -0.00 0.02 0.51 -0.51 4.44 4.45 1oisA1 PRO 323 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 1oisA1 PRO 323 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.06 1oisA1 PRO 323 HG2 -0.05 0.04 0.13 -0.04 2.03 2.10 1oisA1 PRO 323 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.02 1oisA1 PRO 323 HD2 -0.05 -0.03 0.22 -0.04 3.68 3.78 1oisA1 PRO 323 HD3 -0.03 0.13 0.18 -0.04 3.65 3.89 1oisA1 VAL 324 H 0.02 0.06 0.18 -0.55 8.24 7.95 1oisA1 VAL 324 HA -0.08 0.15 0.45 -0.75 4.13 3.90 1oisA1 VAL 324 HB 0.07 -0.09 0.11 -0.04 2.12 2.17 1oisA1 VAL 324 HG13 0.07 0.02 -0.14 -0.04 0.97 0.87 1oisA1 VAL 324 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 1oisA1 PRO 325 HA 0.09 0.07 0.52 -0.51 4.44 4.61 1oisA1 PRO 325 HB2 0.24 0.15 -0.11 -0.04 2.28 2.52 1oisA1 PRO 325 HB3 0.02 -0.02 0.13 -0.04 2.02 2.11 1oisA1 PRO 325 HG2 -0.11 -0.05 0.00 -0.04 2.03 1.84 1oisA1 PRO 325 HG3 -0.16 -0.06 -0.14 -0.04 2.03 1.62 1oisA1 PRO 325 HD2 -0.22 -0.02 0.20 -0.04 3.68 3.59 1oisA1 PRO 325 HD3 -0.20 0.34 0.28 -0.04 3.65 4.03 1oisA1 PRO 326 HA 0.23 -0.06 0.43 -0.51 4.44 4.53 1oisA1 PRO 326 HB2 0.10 0.15 0.02 -0.04 2.28 2.52 1oisA1 PRO 326 HB3 0.11 -0.04 0.13 -0.04 2.02 2.18 1oisA1 PRO 326 HG2 0.17 0.03 0.08 -0.04 2.03 2.27 1oisA1 PRO 326 HG3 0.11 -0.03 0.08 -0.04 2.03 2.15 1oisA1 PRO 326 HD2 0.13 0.05 0.23 -0.04 3.68 4.05 1oisA1 PRO 326 HD3 0.11 0.14 0.22 -0.04 3.65 4.07 1oisA1 ALA 327 H 0.10 0.01 0.17 -0.55 8.40 8.14 1oisA1 ALA 327 HA -0.53 0.07 0.45 -0.75 4.34 3.58 1oisA1 ALA 327 HB3 -0.91 0.02 -0.08 -0.04 1.41 0.41 1oisA1 PRO 328 HA -0.04 0.19 0.54 -0.51 4.44 4.62 1oisA1 PRO 328 HB2 -0.17 -0.03 0.07 -0.04 2.28 2.10 1oisA1 PRO 328 HB3 -0.11 0.08 0.11 -0.04 2.02 2.06 1oisA1 PRO 328 HG2 -0.77 -0.06 0.00 -0.04 2.03 1.16 1oisA1 PRO 328 HG3 -1.08 0.07 0.05 -0.04 2.03 1.02 1oisA1 PRO 328 HD2 -0.90 -0.00 0.14 -0.04 3.68 2.88 1oisA1 PRO 328 HD3 -0.22 0.22 0.10 -0.04 3.65 3.71 1oisA1 GLU 329 H -0.02 0.11 0.11 -0.55 8.60 8.25 1oisA1 GLU 329 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1oisA1 GLU 329 HB2 0.04 -0.08 -0.05 -0.04 2.09 1.96 1oisA1 GLU 329 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 1oisA1 GLU 329 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 1oisA1 GLU 329 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1oisA1 GLY 330 H -0.12 0.06 -0.08 -0.55 8.43 7.75 1oisA1 GLY 330 HA2 -0.08 0.24 0.93 -0.51 4.01 4.59 1oisA1 GLY 330 HA3 -0.14 -0.07 0.38 -0.51 4.01 3.67 1oisA1 HIS 331 H -0.05 0.76 -0.09 -0.55 8.41 8.49 1oisA1 HIS 331 HA -0.15 0.13 0.84 -0.75 4.63 4.69 1oisA1 HIS 331 HB2 -0.38 0.09 -0.12 -0.04 3.26 2.81 1oisA1 HIS 331 HB3 -0.33 -0.04 0.03 -0.04 3.20 2.82 1oisA1 HIS 331 HD2 -0.24 -0.07 -0.35 -0.04 6.97 6.26 1oisA1 HIS 331 HE1 -0.15 -0.01 -0.01 -0.04 7.75 7.54 1oisA1 LYS 332 H -0.05 0.19 0.14 -0.55 8.42 8.15 1oisA1 LYS 332 HA -0.11 0.16 0.78 -0.75 4.32 4.39 1oisA1 LYS 332 HB2 0.04 0.05 0.06 -0.04 1.87 1.97 1oisA1 LYS 332 HB3 -0.01 0.00 -0.11 -0.04 1.79 1.63 1oisA1 LYS 332 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.35 1oisA1 LYS 332 HG3 -0.00 -0.13 0.01 -0.04 1.46 1.30 1oisA1 LYS 332 HD2 0.09 0.50 -0.25 -0.04 1.69 1.99 1oisA1 LYS 332 HD3 0.06 -0.07 -0.06 -0.04 1.68 1.56 1oisA1 LYS 332 HE2 0.05 -0.08 -0.19 -0.04 2.99 2.73 1oisA1 LYS 332 HE3 0.06 0.05 -0.04 -0.04 2.99 3.03 1oisA1 TRP 333 H 0.11 0.11 0.09 -0.55 7.97 7.72 1oisA1 TRP 333 HE1 0.09 0.57 -0.14 -0.04 10.20 10.69 1oisA1 TRP 333 HA 0.07 0.13 0.46 -0.75 4.62 4.53 1oisA1 TRP 333 HB2 0.07 -0.05 -0.01 -0.04 3.23 3.21 1oisA1 TRP 333 HB3 0.10 0.08 0.05 -0.04 3.23 3.42 1oisA1 TRP 333 HD1 0.07 -0.05 0.01 -0.04 7.22 7.21 1oisA1 TRP 333 HE3 0.14 0.12 0.10 -0.04 7.59 7.91 1oisA1 TRP 333 HZ2 0.22 0.18 -0.15 -0.04 7.44 7.64 1oisA1 TRP 333 HZ3 0.19 -0.04 -0.06 -0.04 7.13 7.18 1oisA1 TRP 333 HH2 0.29 -0.01 -0.02 -0.04 7.19 7.41 1oisA1 GLY 334 H 0.40 0.49 0.32 -0.55 8.43 9.09 1oisA1 GLY 334 HA2 0.15 -0.00 0.50 -0.51 4.01 4.14 1oisA1 GLY 334 HA3 0.19 0.11 0.20 -0.51 4.01 4.00 1oisA1 GLU 335 H 0.29 0.33 0.03 -0.55 8.60 8.70 1oisA1 GLU 335 HA 0.14 0.05 0.34 -0.75 4.29 4.06 1oisA1 GLU 335 HB2 0.14 0.24 -0.19 -0.04 2.09 2.23 1oisA1 GLU 335 HB3 0.17 -0.09 -0.09 -0.04 1.99 1.93 1oisA1 GLU 335 HG2 0.08 -0.01 -0.20 -0.04 2.34 2.17 1oisA1 GLU 335 HG3 0.10 0.03 0.04 -0.04 2.34 2.47 1oisA1 ILE 336 H 0.07 0.22 0.06 -0.55 8.25 8.04 1oisA1 ILE 336 HA -0.06 0.18 0.95 -0.75 4.18 4.50 1oisA1 ILE 336 HB 0.01 -0.05 0.19 -0.04 1.89 2.01 1oisA1 ILE 336 HG12 0.13 -0.09 -0.19 -0.04 1.49 1.29 1oisA1 ILE 336 HG13 0.09 0.01 -0.01 -0.04 1.21 1.26 1oisA1 ILE 336 HG23 -0.16 0.02 -0.12 -0.04 0.93 0.63 1oisA1 ILE 336 HD13 -0.13 0.04 0.02 -0.04 0.88 0.77 1oisA1 ARG 337 H -0.06 0.85 0.25 -0.55 8.46 8.95 1oisA1 ARG 337 HA -0.13 0.11 0.79 -0.75 4.34 4.36 1oisA1 ARG 337 HB2 0.10 -0.01 -0.06 -0.04 1.90 1.90 1oisA1 ARG 337 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 1oisA1 ARG 337 HG2 -0.00 -0.13 -0.02 -0.04 1.67 1.47 1oisA1 ARG 337 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 1oisA1 ARG 337 HD2 0.15 0.02 -0.10 -0.04 3.22 3.25 1oisA1 ARG 337 HD3 0.09 -0.03 -0.06 -0.04 3.22 3.18 1oisA1 HIS 338 H 0.01 0.12 0.02 -0.55 8.41 8.01 1oisA1 HIS 338 HA 0.20 0.42 0.81 -0.75 4.63 5.31 1oisA1 HIS 338 HB2 0.07 -0.06 0.18 -0.04 3.26 3.41 1oisA1 HIS 338 HB3 0.15 -0.11 0.20 -0.04 3.20 3.39 1oisA1 HIS 338 HD2 0.05 -0.06 -0.05 -0.04 6.97 6.86 1oisA1 HIS 338 HE1 0.00 0.11 -0.14 -0.04 7.75 7.67 1oisA1 ASP 339 H 0.10 0.22 -0.11 -0.55 8.40 8.06 1oisA1 ASP 339 HA -0.09 0.14 0.95 -0.75 4.63 4.87 1oisA1 ASP 339 HB2 -0.05 0.02 -0.00 -0.04 2.71 2.64 1oisA1 ASP 339 HB3 -0.17 0.06 0.10 -0.04 2.70 2.64 1oisA1 ASN 340 H -0.43 0.22 0.12 -0.55 8.53 7.89 1oisA1 ASN 340 HD21 -0.25 0.05 -0.01 -0.04 7.03 6.78 1oisA1 ASN 340 HD22 -0.37 -0.20 0.14 -0.04 7.74 7.27 1oisA1 ASN 340 HA -2.18 0.21 0.46 -0.75 4.76 2.50 1oisA1 ASN 340 HB2 -1.31 0.26 0.23 -0.04 2.88 2.03 1oisA1 ASN 340 HB3 -1.28 0.01 0.07 -0.04 2.79 1.54 1oisA1 THR 341 H -0.31 0.03 -0.30 -0.55 8.28 7.15 1oisA1 THR 341 HA -0.24 0.23 0.73 -0.75 4.39 4.36 1oisA1 THR 341 HB -0.11 0.01 0.01 -0.04 4.32 4.19 1oisA1 THR 341 HG23 -0.15 0.03 -0.14 -0.04 1.22 0.91 1oisA1 VAL 342 H -0.23 0.28 -0.30 -0.55 8.24 7.45 1oisA1 VAL 342 HA -0.10 0.21 0.94 -0.75 4.13 4.42 1oisA1 VAL 342 HB -0.49 -0.12 0.01 -0.04 2.12 1.48 1oisA1 VAL 342 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1oisA1 VAL 342 HG23 -0.68 0.01 -0.06 -0.04 0.95 0.19 1oisA1 GLN 343 H -0.03 0.12 0.09 -0.55 8.47 8.10 1oisA1 GLN 343 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1oisA1 GLN 343 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1oisA1 GLN 343 HA 0.17 0.24 0.70 -0.75 4.36 4.72 1oisA1 GLN 343 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 1oisA1 GLN 343 HB3 0.04 -0.03 0.03 -0.04 2.02 2.03 1oisA1 GLN 343 HG2 0.11 0.02 0.01 -0.04 2.40 2.50 1oisA1 GLN 343 HG3 0.12 0.00 -0.12 -0.04 2.39 2.35 1oisA1 TRP 344 H -0.19 -0.05 -0.19 -0.55 7.97 7.00 1oisA1 TRP 344 HE1 -0.02 -0.01 -0.08 -0.04 10.20 10.05 1oisA1 TRP 344 HA -0.04 0.15 0.75 -0.75 4.62 4.72 1oisA1 TRP 344 HB2 0.10 0.08 0.07 -0.04 3.23 3.44 1oisA1 TRP 344 HB3 -0.13 -0.05 0.03 -0.04 3.23 3.04 1oisA1 TRP 344 HD1 -0.25 -0.04 -0.03 -0.04 7.22 6.86 1oisA1 TRP 344 HE3 0.08 -0.01 -0.79 -0.04 7.59 6.83 1oisA1 TRP 344 HZ2 0.04 -0.02 -0.12 -0.04 7.44 7.30 1oisA1 TRP 344 HZ3 0.09 0.08 -0.52 -0.04 7.13 6.74 1oisA1 TRP 344 HH2 0.07 -0.01 -0.20 -0.04 7.19 7.01 1oisA1 LEU 345 H 0.25 0.80 0.41 -0.55 8.37 9.28 1oisA1 LEU 345 HA -0.10 0.26 0.81 -0.75 4.35 4.58 1oisA1 LEU 345 HB2 -0.12 0.05 0.03 -0.04 1.64 1.56 1oisA1 LEU 345 HB3 -0.76 -0.03 -0.04 -0.04 1.64 0.76 1oisA1 LEU 345 HG -0.55 0.03 -0.09 -0.04 1.64 0.99 1oisA1 LEU 345 HD13 -0.12 -0.02 -0.26 -0.04 0.93 0.49 1oisA1 LEU 345 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.39 1oisA1 ALA 346 H 0.35 0.18 0.31 -0.55 8.40 8.69 1oisA1 ALA 346 HA 0.39 0.42 0.86 -0.75 4.34 5.26 1oisA1 ALA 346 HB3 0.32 -0.00 -0.06 -0.04 1.41 1.62 1oisA1 MET 347 H 0.17 0.61 0.35 -0.55 8.47 9.05 1oisA1 MET 347 HA -0.65 0.32 0.88 -0.75 4.52 4.32 1oisA1 MET 347 HB2 -1.71 -0.01 -0.10 -0.04 2.15 0.29 1oisA1 MET 347 HB3 -1.24 -0.03 -0.03 -0.04 2.03 0.70 1oisA1 MET 347 HG2 -0.34 0.06 -0.14 -0.04 2.63 2.17 1oisA1 MET 347 HG3 -1.15 -0.00 0.03 -0.04 2.56 1.40 1oisA1 MET 347 HE3 -0.70 -0.01 -0.07 -0.04 2.10 1.27 1oisA1 TRP 348 H -0.69 0.56 0.37 -0.55 7.97 7.66 1oisA1 TRP 348 HE1 -0.06 -0.03 -0.14 -0.04 10.20 9.93 1oisA1 TRP 348 HA -0.04 0.18 0.50 -0.75 4.62 4.51 1oisA1 TRP 348 HB2 -0.02 0.03 0.08 -0.04 3.23 3.28 1oisA1 TRP 348 HB3 0.01 0.07 -0.14 -0.04 3.23 3.12 1oisA1 TRP 348 HD1 -0.06 0.20 -0.34 -0.04 7.22 6.98 1oisA1 TRP 348 HE3 -0.03 -0.03 -0.52 -0.04 7.59 6.97 1oisA1 TRP 348 HZ2 -0.07 -0.03 -0.09 -0.04 7.44 7.22 1oisA1 TRP 348 HZ3 -0.02 -0.01 -0.34 -0.04 7.13 6.72 1oisA1 TRP 348 HH2 -0.06 0.15 -0.29 -0.04 7.19 6.95 1oisA1 ARG 349 H 0.15 0.22 0.16 -0.55 8.46 8.44 1oisA1 ARG 349 HA -0.32 0.27 0.93 -0.75 4.34 4.46 1oisA1 ARG 349 HB2 -0.11 -0.02 0.04 -0.04 1.90 1.77 1oisA1 ARG 349 HB3 -0.21 0.05 -0.10 -0.04 1.80 1.50 1oisA1 ARG 349 HG2 -1.09 -0.00 -0.30 -0.04 1.67 0.24 1oisA1 ARG 349 HG3 -0.46 -0.04 -0.15 -0.04 1.67 0.99 1oisA1 ARG 349 HD2 -0.27 -0.06 -0.05 -0.04 3.22 2.80 1oisA1 ARG 349 HD3 -0.40 0.12 -0.10 -0.04 3.22 2.80 1oisA1 GLU 350 H -0.14 0.62 0.20 -0.55 8.60 8.74 1oisA1 GLU 350 HA 0.08 0.19 0.76 -0.75 4.29 4.57 1oisA1 GLU 350 HB2 -0.00 -0.10 0.05 -0.04 2.09 2.00 1oisA1 GLU 350 HB3 0.04 0.11 -0.01 -0.04 1.99 2.09 1oisA1 GLU 350 HG2 -0.02 0.07 -0.07 -0.04 2.34 2.28 1oisA1 GLU 350 HG3 -0.09 0.36 0.09 -0.04 2.34 2.67 1oisA1 ASN 351 H -0.03 0.20 0.13 -0.55 8.53 8.28 1oisA1 ASN 351 HD21 -0.06 0.59 0.20 -0.04 7.03 7.72 1oisA1 ASN 351 HD22 -0.08 -0.01 -0.03 -0.04 7.74 7.57 1oisA1 ASN 351 HA -0.09 0.20 0.47 -0.75 4.76 4.59 1oisA1 ASN 351 HB2 -0.07 0.06 0.12 -0.04 2.88 2.95 1oisA1 ASN 351 HB3 -0.04 0.06 0.07 -0.04 2.79 2.84 1oisA1 ILE 352 H -0.20 0.03 -0.16 -0.55 8.25 7.37 1oisA1 ILE 352 HA -0.42 0.20 0.48 -0.75 4.18 3.69 1oisA1 ILE 352 HB -0.80 -0.07 0.02 -0.04 1.89 1.01 1oisA1 ILE 352 HG12 -0.24 -0.09 -0.01 -0.04 1.49 1.11 1oisA1 ILE 352 HG13 -0.42 0.01 -0.08 -0.04 1.21 0.68 1oisA1 ILE 352 HG23 -1.65 0.01 -0.15 -0.04 0.93 -0.90 1oisA1 ILE 352 HD13 -0.21 0.04 -0.31 -0.04 0.88 0.35 1oisA1 PHE 353 H -0.21 0.01 -0.08 -0.55 8.34 7.51 1oisA1 PHE 353 HA -0.09 0.32 0.95 -0.75 4.62 5.04 1oisA1 PHE 353 HB2 -0.11 -0.05 0.01 -0.04 3.15 2.95 1oisA1 PHE 353 HB3 -0.07 0.05 0.12 -0.04 3.06 3.11 1oisA1 PHE 353 HD2 -0.13 0.02 -0.04 -0.04 7.28 7.09 1oisA1 PHE 353 HE2 -0.29 -0.00 -0.08 -0.04 7.38 6.96 1oisA1 PHE 353 HZ -0.76 -0.05 -0.11 -0.04 7.32 6.36 1oisA1 ASN 354 H -0.10 0.18 -0.16 -0.55 8.53 7.90 1oisA1 ASN 354 HD21 -0.06 -0.01 -0.05 -0.04 7.03 6.87 1oisA1 ASN 354 HD22 -0.05 0.01 -0.17 -0.04 7.74 7.48 1oisA1 ASN 354 HA -0.13 0.13 0.32 -0.75 4.76 4.32 1oisA1 ASN 354 HB2 -0.04 0.09 -0.51 -0.04 2.88 2.38 1oisA1 ASN 354 HB3 -0.10 -0.03 0.19 -0.04 2.79 2.82 1oisA1 SER 355 H -0.05 -0.11 -0.38 -0.55 8.46 7.38 1oisA1 SER 355 HA -0.17 0.20 0.75 -0.75 4.49 4.52 1oisA1 SER 355 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 1oisA1 SER 355 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.92 1oisA1 PHE 356 H 0.01 0.09 0.16 -0.55 8.34 8.05 1oisA1 PHE 356 HA -0.39 0.25 0.78 -0.75 4.62 4.51 1oisA1 PHE 356 HB2 -0.28 -0.06 0.08 -0.04 3.15 2.84 1oisA1 PHE 356 HB3 -1.15 0.08 -0.05 -0.04 3.06 1.89 1oisA1 PHE 356 HD2 -0.25 0.00 -0.03 -0.04 7.28 6.96 1oisA1 PHE 356 HE2 -0.06 0.00 -0.07 -0.04 7.38 7.22 1oisA1 PHE 356 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 1oisA1 LYS 357 H -0.79 0.83 0.46 -0.55 8.42 8.36 1oisA1 LYS 357 HA -0.52 0.11 0.81 -0.75 4.32 3.97 1oisA1 LYS 357 HB2 -2.52 -0.02 -0.04 -0.04 1.87 -0.75 1oisA1 LYS 357 HB3 -0.89 0.04 0.01 -0.04 1.79 0.91 1oisA1 LYS 357 HG2 -0.41 -0.01 -0.27 -0.04 1.46 0.73 1oisA1 LYS 357 HG3 -0.07 -0.00 -0.17 -0.04 1.46 1.18 1oisA1 LYS 357 HD2 -0.24 0.12 -0.09 -0.04 1.69 1.43 1oisA1 LYS 357 HD3 -0.12 -0.08 -0.21 -0.04 1.68 1.23 1oisA1 LYS 357 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 1oisA1 LYS 357 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.91 1oisA1 TYR 358 H -0.39 0.21 0.17 -0.55 8.29 7.73 1oisA1 TYR 358 HA -0.58 0.33 1.06 -0.75 4.56 4.61 1oisA1 TYR 358 HB2 -0.19 -0.04 -0.05 -0.04 3.06 2.74 1oisA1 TYR 358 HB3 -0.15 0.03 -0.07 -0.04 2.98 2.75 1oisA1 TYR 358 HD2 -0.66 0.04 -0.08 -0.04 7.15 6.41 1oisA1 TYR 358 HE2 -0.68 -0.00 -0.10 -0.04 6.85 6.03 1oisA1 VAL 359 H 0.06 0.56 0.28 -0.55 8.24 8.60 1oisA1 VAL 359 HA 0.08 0.27 0.86 -0.75 4.13 4.58 1oisA1 VAL 359 HB 0.15 -0.19 0.13 -0.04 2.12 2.17 1oisA1 VAL 359 HG13 0.11 0.01 -0.31 -0.04 0.97 0.75 1oisA1 VAL 359 HG23 0.32 0.12 -0.17 -0.04 0.95 1.19 1oisA1 ARG 360 H 0.06 0.48 0.20 -0.55 8.46 8.65 1oisA1 ARG 360 HA 0.07 0.15 0.90 -0.75 4.34 4.71 1oisA1 ARG 360 HB2 0.03 0.05 -0.01 -0.04 1.90 1.92 1oisA1 ARG 360 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 1oisA1 ARG 360 HG2 0.11 -0.07 -0.85 -0.04 1.67 0.82 1oisA1 ARG 360 HG3 0.03 0.03 -0.21 -0.04 1.67 1.48 1oisA1 ARG 360 HD2 0.05 0.01 -0.13 -0.04 3.22 3.11 1oisA1 ARG 360 HD3 -0.20 -0.04 -0.11 -0.04 3.22 2.83 1oisA1 LEU 361 H 0.02 0.14 0.15 -0.55 8.37 8.13 1oisA1 LEU 361 HA 0.02 0.08 0.70 -0.75 4.35 4.39 1oisA1 LEU 361 HB2 0.02 -0.06 0.11 -0.04 1.64 1.67 1oisA1 LEU 361 HB3 0.02 0.12 0.15 -0.04 1.64 1.89 1oisA1 LEU 361 HG -0.02 0.00 0.03 -0.04 1.64 1.61 1oisA1 LEU 361 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1oisA1 LEU 361 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.69 1oisA1 ALA 362 H 0.02 0.64 0.24 -0.55 8.40 8.76 1oisA1 ALA 362 HA 0.03 -0.02 0.38 -0.75 4.34 3.96 1oisA1 ALA 362 HB3 0.03 -0.00 -0.05 -0.04 1.41 1.35 1oisA1 ALA 363 H 0.02 0.04 0.06 -0.55 8.40 7.97 1oisA1 ALA 363 HA 0.01 0.13 0.17 -0.75 4.34 3.90 1oisA1 ALA 363 HB3 0.01 0.00 0.08 -0.04 1.41 1.46