============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 1 1.040 135.215 73.482 -14.489 -99.200 -91.000 TRP6 1 1.020 134.711 75.107 -12.837 -99.200 -91.000 TRP 3 1.040 133.148 78.718 -9.873 -99.200 -91.000 TRP6 3 1.020 131.994 77.050 -8.657 -99.200 -91.000 TYR 6 0.840 130.340 71.919 -11.975 -99.200 -91.000 PHE 20 1.000 130.793 81.882 1.214 -99.200 -91.000 HIS 28 0.900 138.973 94.957 -1.481 -99.200 -91.000 PHE 33 1.000 151.935 88.259 5.293 -99.200 -91.000 HIS 46 0.900 151.088 71.492 20.940 -99.200 -91.000 TYR 50 0.840 150.853 83.742 20.572 -99.200 -91.000 PHE 51 1.000 156.526 77.018 18.453 -99.200 -91.000 TYR 61 0.840 144.169 87.866 0.951 -99.200 -91.000 HIS 66 0.900 160.669 75.820 7.962 -99.200 -91.000 PHE 67 1.000 155.458 75.759 13.514 -99.200 -91.000 TYR 70 0.840 160.823 73.657 16.432 -99.200 -91.000 HIS 74 0.900 156.689 69.483 12.689 -99.200 -91.000 PHE 76 1.000 151.121 77.314 10.282 -99.200 -91.000 TRP 77 1.040 149.713 75.571 2.175 -99.200 -91.000 TRP6 77 1.020 150.442 77.041 0.460 -99.200 -91.000 HIS 86 0.900 149.242 88.176 16.348 -99.200 -91.000 TRP 90 1.040 151.075 90.844 18.703 -99.200 -91.000 TRP6 90 1.020 150.785 88.682 19.650 -99.200 -91.000 PHE 91 1.000 158.769 88.336 21.928 -99.200 -91.000 HIS 96 0.900 149.958 87.712 23.520 -99.200 -91.000 TYR 104 0.840 168.592 82.156 18.465 -99.200 -91.000 PHE 105 1.000 164.199 85.760 18.862 -99.200 -91.000 TRP 107 1.040 161.428 89.211 16.589 -99.200 -91.000 TRP6 107 1.020 161.396 87.958 14.572 -99.200 -91.000 TYR 110 0.840 166.156 84.184 14.010 -99.200 -91.000 HIS 122 0.900 152.174 97.300 4.641 -99.200 -91.000 PHE 124 1.000 152.086 90.347 10.171 -99.200 -91.000 HIS 129 0.900 148.645 98.224 17.215 -99.200 -91.000 PHE 136 1.000 133.583 86.361 26.475 -99.200 -91.000 PHE 166 1.000 136.327 84.727 24.069 -99.200 -91.000 HIS 169 0.900 144.020 75.367 29.242 -99.200 -91.000 PHE 170 1.000 137.908 72.753 26.430 -99.200 -91.000 TRP 173 1.040 140.962 68.086 30.359 -99.200 -91.000 TRP6 173 1.020 141.037 65.715 30.052 -99.200 -91.000 TYR 177 0.840 141.947 67.801 24.558 -99.200 -91.000 TYR 179 0.840 136.857 76.063 21.544 -99.200 -91.000 TRP 180 1.040 143.414 81.530 19.455 -99.200 -91.000 TRP6 180 1.020 143.915 83.518 20.657 -99.200 -91.000 TYR 187 0.840 131.210 74.943 18.384 -99.200 -91.000 HIS 189 0.900 126.585 77.003 25.992 -99.200 -91.000 TRP 193 1.040 123.988 76.820 28.595 -99.200 -91.000 TRP6 193 1.020 124.494 74.671 27.735 -99.200 -91.000 TYR 207 0.840 137.745 70.034 41.614 -99.200 -91.000 PHE 213 1.000 133.852 72.079 39.248 -99.200 -91.000 TRP 215 1.040 130.850 76.227 37.152 -99.200 -91.000 TRP6 215 1.020 132.964 76.935 36.349 -99.200 -91.000 TYR 218 0.840 137.953 75.231 39.143 -99.200 -91.000 TRP 230 1.040 127.328 91.880 31.242 -99.200 -91.000 TRP6 230 1.020 129.077 92.620 29.830 -99.200 -91.000 PHE 232 1.000 129.401 83.538 27.969 -99.200 -91.000 HIS 238 0.900 124.906 77.274 8.003 -99.200 -91.000 PHE 240 1.000 127.371 79.195 3.532 -99.200 -91.000 HIS 268 0.900 125.358 78.311 15.161 -99.200 -91.000 HIS 273 0.900 130.463 65.370 -2.940 -99.200 -91.000 PHE 274 1.000 136.956 69.082 -1.123 -99.200 -91.000 TRP 277 1.040 137.674 64.968 -5.903 -99.200 -91.000 TRP6 277 1.020 139.728 63.786 -5.946 -99.200 -91.000 HIS 279 0.900 128.479 62.124 -1.847 -99.200 -91.000 TYR 281 0.840 138.590 61.406 -0.906 -99.200 -91.000 PHE 283 1.000 135.842 69.233 4.422 -99.200 -91.000 TRP 284 1.040 129.251 66.913 9.467 -99.200 -91.000 TRP6 284 1.020 127.337 68.251 9.008 -99.200 -91.000 HIS 289 0.900 138.475 76.161 8.734 -99.200 -91.000 HIS 293 0.900 138.379 81.184 1.023 -99.200 -91.000 TRP 297 1.040 138.804 83.817 -1.581 -99.200 -91.000 TRP6 297 1.020 140.731 82.448 -1.244 -99.200 -91.000 HIS 303 0.900 145.145 78.594 -4.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rjeA1 TRP 206 HA -0.05 -0.10 0.22 -0.75 4.62 3.94 2rjeA1 TRP 206 HB2 -0.10 0.03 0.06 -0.04 3.23 3.18 2rjeA1 TRP 206 HB3 -0.12 0.00 0.00 -0.04 3.23 3.07 2rjeA1 TRP 206 HD1 -0.14 0.04 0.02 -0.04 7.22 7.10 2rjeA1 TRP 206 HE1 -0.55 0.04 0.02 -0.04 10.20 9.67 2rjeA1 TRP 206 HE3 -0.22 0.02 -0.44 -0.04 7.59 6.90 2rjeA1 TRP 206 HZ2 -1.35 0.03 -0.01 -0.04 7.44 6.07 2rjeA1 TRP 206 HZ3 -0.86 -0.09 -0.17 -0.04 7.13 5.97 2rjeA1 TRP 206 HH2 -2.57 -0.02 -0.08 -0.04 7.19 4.48 2rjeA1 SER 207 H -1.03 0.20 0.15 -0.55 8.46 7.24 2rjeA1 SER 207 HA -0.14 0.19 0.63 -0.75 4.49 4.42 2rjeA1 SER 207 HB2 -0.07 -0.02 0.16 -0.04 3.95 3.98 2rjeA1 SER 207 HB3 -0.11 0.19 -0.13 -0.04 3.93 3.84 2rjeA1 TRP 208 H 0.05 0.21 0.14 -0.55 7.97 7.82 2rjeA1 TRP 208 HA -0.33 0.15 0.53 -0.75 4.62 4.22 2rjeA1 TRP 208 HB2 0.05 -0.01 0.14 -0.04 3.23 3.37 2rjeA1 TRP 208 HB3 0.07 0.07 -0.08 -0.04 3.23 3.24 2rjeA1 TRP 208 HD1 0.25 0.02 0.03 -0.04 7.22 7.48 2rjeA1 TRP 208 HE1 0.24 -0.08 0.01 -0.04 10.20 10.33 2rjeA1 TRP 208 HE3 0.31 -0.04 -0.00 -0.04 7.59 7.81 2rjeA1 TRP 208 HZ2 0.18 0.06 -0.14 -0.04 7.44 7.51 2rjeA1 TRP 208 HZ3 0.39 0.07 -0.05 -0.04 7.13 7.50 2rjeA1 TRP 208 HH2 0.24 0.14 0.10 -0.04 7.19 7.63 2rjeA1 GLU 209 H 0.08 0.11 -0.02 -0.55 8.60 8.22 2rjeA1 GLU 209 HA 0.07 0.12 0.39 -0.75 4.29 4.11 2rjeA1 GLU 209 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2rjeA1 GLU 209 HB3 0.01 0.08 0.05 -0.04 1.99 2.09 2rjeA1 GLU 209 HG2 0.03 0.09 0.04 -0.04 2.34 2.46 2rjeA1 GLU 209 HG3 0.07 0.03 0.06 -0.04 2.34 2.46 2rjeA1 SER 210 H -0.15 0.07 -0.19 -0.55 8.46 7.65 2rjeA1 SER 210 HA -0.07 0.07 0.37 -0.75 4.49 4.11 2rjeA1 SER 210 HB2 -0.28 0.04 0.05 -0.04 3.95 3.72 2rjeA1 SER 210 HB3 -0.12 0.06 0.02 -0.04 3.93 3.85 2rjeA1 TYR 211 H -0.27 0.31 -0.29 -0.55 8.29 7.49 2rjeA1 TYR 211 HA -0.12 0.05 0.46 -0.75 4.56 4.20 2rjeA1 TYR 211 HB2 -0.76 0.04 0.15 -0.04 3.06 2.45 2rjeA1 TYR 211 HB3 -0.28 0.05 0.17 -0.04 2.98 2.88 2rjeA1 TYR 211 HD2 0.19 -0.01 -0.03 -0.04 7.15 7.27 2rjeA1 TYR 211 HE2 0.20 0.02 -0.04 -0.04 6.85 6.98 2rjeA1 LEU 212 H 0.10 0.60 -0.08 -0.55 8.37 8.45 2rjeA1 LEU 212 HA -0.00 0.03 0.50 -0.75 4.35 4.12 2rjeA1 LEU 212 HB2 0.10 0.02 0.14 -0.04 1.64 1.85 2rjeA1 LEU 212 HB3 0.07 0.22 0.07 -0.04 1.64 1.96 2rjeA1 LEU 212 HG 0.51 0.07 -0.01 -0.04 1.64 2.18 2rjeA1 LEU 212 HD13 0.10 -0.04 -0.08 -0.04 0.93 0.87 2rjeA1 LEU 212 HD23 0.26 0.01 -0.31 -0.04 0.89 0.80 2rjeA1 GLU 213 H -0.01 0.49 -0.08 -0.55 8.60 8.45 2rjeA1 GLU 213 HA -0.01 0.04 0.54 -0.75 4.29 4.10 2rjeA1 GLU 213 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2rjeA1 GLU 213 HB3 -0.03 0.08 0.21 -0.04 1.99 2.20 2rjeA1 GLU 213 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 2rjeA1 GLU 213 HG3 -0.02 0.04 -0.24 -0.04 2.34 2.08 2rjeA1 GLU 214 H -0.06 0.62 -0.03 -0.55 8.60 8.59 2rjeA1 GLU 214 HA -0.03 0.01 0.41 -0.75 4.29 3.92 2rjeA1 GLU 214 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 2rjeA1 GLU 214 HB3 -0.05 0.14 0.23 -0.04 1.99 2.26 2rjeA1 GLU 214 HG2 -0.06 0.07 -0.38 -0.04 2.34 1.93 2rjeA1 GLU 214 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 2rjeA1 GLN 215 H -0.17 0.33 -0.33 -0.55 8.47 7.76 2rjeA1 GLN 215 HA -0.09 0.11 0.63 -0.75 4.36 4.26 2rjeA1 GLN 215 HB2 -0.26 0.00 0.06 -0.04 2.15 1.90 2rjeA1 GLN 215 HB3 -0.14 -0.04 0.08 -0.04 2.02 1.88 2rjeA1 GLN 215 HG2 -0.58 0.04 0.02 -0.04 2.40 1.84 2rjeA1 GLN 215 HG3 -1.14 -0.07 -0.01 -0.04 2.39 1.12 2rjeA1 GLN 215 HE21 0.08 -0.03 -0.05 -0.04 6.97 6.93 2rjeA1 GLN 215 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 2rjeA1 LYS 216 H -0.05 0.27 -0.48 -0.55 8.42 7.61 2rjeA1 LYS 216 HA -0.01 0.03 0.36 -0.75 4.32 3.95 2rjeA1 LYS 216 HB2 -0.01 0.05 0.20 -0.04 1.87 2.07 2rjeA1 LYS 216 HB3 -0.01 -0.09 0.16 -0.04 1.79 1.82 2rjeA1 LYS 216 HG2 -0.02 0.06 -0.27 -0.04 1.46 1.19 2rjeA1 LYS 216 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.29 2rjeA1 LYS 216 HD2 -0.01 0.02 0.10 -0.04 1.69 1.76 2rjeA1 LYS 216 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 2rjeA1 LYS 216 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2rjeA1 LYS 216 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2rjeA1 ALA 217 H -0.01 0.40 0.03 -0.55 8.40 8.27 2rjeA1 ALA 217 HA 0.02 0.19 0.89 -0.75 4.34 4.68 2rjeA1 ALA 217 HB3 0.04 0.03 -0.03 -0.04 1.41 1.41 2rjeA1 ILE 218 H 0.05 0.23 0.16 -0.55 8.25 8.14 2rjeA1 ILE 218 HA 0.04 0.15 0.94 -0.75 4.18 4.55 2rjeA1 ILE 218 HB 0.01 0.04 0.12 -0.04 1.89 2.03 2rjeA1 ILE 218 HG12 0.03 0.02 0.00 -0.04 1.49 1.49 2rjeA1 ILE 218 HG13 0.04 -0.07 -0.16 -0.04 1.21 0.98 2rjeA1 ILE 218 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2rjeA1 ILE 218 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 2rjeA1 THR 219 H -0.01 0.12 0.15 -0.55 8.28 7.99 2rjeA1 THR 219 HA 0.00 0.05 1.03 -0.75 4.39 4.72 2rjeA1 THR 219 HB -0.20 0.11 0.14 -0.04 4.32 4.32 2rjeA1 THR 219 HG23 -0.47 -0.02 -0.03 -0.04 1.22 0.66 2rjeA1 ALA 220 H 0.09 0.55 0.27 -0.55 8.40 8.77 2rjeA1 ALA 220 HA -0.00 0.08 0.59 -0.75 4.34 4.25 2rjeA1 ALA 220 HB3 0.17 0.00 0.03 -0.04 1.41 1.57 2rjeA1 PRO 221 HA 0.01 0.04 0.55 -0.51 4.44 4.54 2rjeA1 PRO 221 HB2 -0.05 -0.05 0.05 -0.04 2.28 2.20 2rjeA1 PRO 221 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 2rjeA1 PRO 221 HG2 -0.05 0.06 0.10 -0.04 2.03 2.10 2rjeA1 PRO 221 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 2rjeA1 PRO 221 HD2 -0.11 0.08 0.22 -0.04 3.68 3.83 2rjeA1 PRO 221 HD3 -0.03 0.28 0.32 -0.04 3.65 4.18 2rjeA1 VAL 222 H 0.03 0.16 0.19 -0.55 8.24 8.06 2rjeA1 VAL 222 HA 0.10 0.12 0.43 -0.75 4.13 4.03 2rjeA1 VAL 222 HB 0.02 -0.05 0.12 -0.04 2.12 2.17 2rjeA1 VAL 222 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 2rjeA1 VAL 222 HG23 -0.05 0.01 0.09 -0.04 0.95 0.97 2rjeA1 SER 223 H 0.04 0.01 -0.36 -0.55 8.46 7.61 2rjeA1 SER 223 HA 0.05 0.10 0.20 -0.75 4.49 4.09 2rjeA1 SER 223 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2rjeA1 SER 223 HB3 0.01 -0.06 0.04 -0.04 3.93 3.88 2rjeA1 LEU 224 H -0.00 0.40 -0.56 -0.55 8.37 7.66 2rjeA1 LEU 224 HA -0.20 0.05 0.45 -0.75 4.35 3.89 2rjeA1 LEU 224 HB2 -0.71 0.20 -0.06 -0.04 1.64 1.03 2rjeA1 LEU 224 HB3 -1.45 -0.11 -0.05 -0.04 1.64 -0.01 2rjeA1 LEU 224 HG -0.26 -0.05 -0.01 -0.04 1.64 1.28 2rjeA1 LEU 224 HD13 -0.66 -0.03 -0.10 -0.04 0.93 0.10 2rjeA1 LEU 224 HD23 -0.23 -0.03 -0.11 -0.04 0.89 0.48 2rjeA1 PHE 225 H 0.34 0.41 -0.33 -0.55 8.34 8.21 2rjeA1 PHE 225 HA 0.19 0.11 0.51 -0.75 4.62 4.67 2rjeA1 PHE 225 HB2 0.06 0.09 -0.03 -0.04 3.15 3.23 2rjeA1 PHE 225 HB3 0.08 0.02 -0.01 -0.04 3.06 3.11 2rjeA1 PHE 225 HD2 0.02 0.09 -0.10 -0.04 7.28 7.26 2rjeA1 PHE 225 HE2 0.02 0.05 -0.35 -0.04 7.38 7.06 2rjeA1 PHE 225 HZ 0.18 -0.05 -0.21 -0.04 7.32 7.19 2rjeA1 GLN 226 H 0.22 0.16 0.13 -0.55 8.47 8.44 2rjeA1 GLN 226 HA 0.11 0.12 0.60 -0.75 4.36 4.44 2rjeA1 GLN 226 HB2 0.11 -0.04 0.10 -0.04 2.15 2.28 2rjeA1 GLN 226 HB3 0.09 -0.07 0.10 -0.04 2.02 2.10 2rjeA1 GLN 226 HG2 0.10 0.08 0.08 -0.04 2.40 2.62 2rjeA1 GLN 226 HG3 0.07 0.03 0.06 -0.04 2.39 2.51 2rjeA1 GLN 226 HE21 0.09 0.05 -0.06 -0.04 6.97 7.00 2rjeA1 GLN 226 HE22 0.10 0.03 -0.07 -0.04 7.69 7.71 2rjeA1 ASP 227 H 0.10 0.19 0.16 -0.55 8.40 8.30 2rjeA1 ASP 227 HA 0.10 0.09 0.40 -0.75 4.63 4.47 2rjeA1 ASP 227 HB2 0.09 -0.03 0.12 -0.04 2.71 2.85 2rjeA1 ASP 227 HB3 0.09 0.01 0.01 -0.04 2.70 2.77 2rjeA1 SER 228 H 0.10 0.08 -0.19 -0.55 8.46 7.91 2rjeA1 SER 228 HA 0.14 0.06 0.40 -0.75 4.49 4.34 2rjeA1 SER 228 HB2 0.11 0.08 0.04 -0.04 3.95 4.14 2rjeA1 SER 228 HB3 0.09 -0.02 0.08 -0.04 3.93 4.05 2rjeA1 GLN 229 H 0.12 0.15 -0.33 -0.55 8.47 7.87 2rjeA1 GLN 229 HA 0.08 0.15 0.62 -0.75 4.36 4.45 2rjeA1 GLN 229 HB2 0.20 0.03 0.10 -0.04 2.15 2.45 2rjeA1 GLN 229 HB3 0.05 0.06 0.08 -0.04 2.02 2.18 2rjeA1 GLN 229 HG2 -0.10 0.22 0.05 -0.04 2.40 2.52 2rjeA1 GLN 229 HG3 0.04 -0.15 -0.06 -0.04 2.39 2.18 2rjeA1 GLN 229 HE21 0.01 0.40 0.05 -0.04 6.97 7.40 2rjeA1 GLN 229 HE22 -0.01 0.46 -0.29 -0.04 7.69 7.81 2rjeA1 ALA 230 H 0.13 0.28 -0.25 -0.55 8.40 8.01 2rjeA1 ALA 230 HA 0.03 0.10 0.66 -0.75 4.34 4.38 2rjeA1 ALA 230 HB3 0.05 -0.03 0.02 -0.04 1.41 1.41 2rjeA1 VAL 231 H 0.18 0.37 -0.03 -0.55 8.24 8.21 2rjeA1 VAL 231 HA 0.12 -0.12 0.27 -0.75 4.13 3.65 2rjeA1 VAL 231 HB 0.13 0.04 0.09 -0.04 2.12 2.33 2rjeA1 VAL 231 HG13 0.12 0.04 0.06 -0.04 0.97 1.14 2rjeA1 VAL 231 HG23 0.12 -0.05 -0.03 -0.04 0.95 0.94 2rjeA1 THR 232 H 0.06 -0.01 0.23 -0.55 8.28 8.01 2rjeA1 THR 232 HA -0.39 0.30 0.95 -0.75 4.39 4.50 2rjeA1 THR 232 HB -0.25 0.02 -0.00 -0.04 4.32 4.05 2rjeA1 THR 232 HG23 -0.19 0.09 -0.10 -0.04 1.22 0.98 2rjeA1 HIS 233 H 0.18 -0.04 0.09 -0.55 8.41 8.10 2rjeA1 HIS 233 HA -0.11 0.26 0.46 -0.75 4.63 4.48 2rjeA1 HIS 233 HB2 -0.05 0.02 0.11 -0.04 3.26 3.30 2rjeA1 HIS 233 HB3 -0.06 -0.04 0.05 -0.04 3.20 3.11 2rjeA1 HIS 233 HD2 -0.02 -0.00 -0.05 -0.04 6.97 6.85 2rjeA1 HIS 233 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2rjeA1 ASN 234 H -0.43 0.01 -0.28 -0.55 8.53 7.28 2rjeA1 ASN 234 HA -0.25 0.05 0.72 -0.75 4.76 4.53 2rjeA1 ASN 234 HB2 -0.20 0.02 -0.10 -0.04 2.88 2.56 2rjeA1 ASN 234 HB3 0.01 0.10 -0.04 -0.04 2.79 2.82 2rjeA1 ASN 234 HD21 -0.32 -0.03 -0.07 -0.04 7.03 6.57 2rjeA1 ASN 234 HD22 -0.37 0.05 -0.07 -0.04 7.74 7.31 2rjeA1 LYS 235 H -0.04 0.06 0.12 -0.55 8.42 8.00 2rjeA1 LYS 235 HA 0.00 0.17 0.55 -0.75 4.32 4.29 2rjeA1 LYS 235 HB2 0.00 -0.06 -0.00 -0.04 1.87 1.76 2rjeA1 LYS 235 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 2rjeA1 LYS 235 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 2rjeA1 LYS 235 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.37 2rjeA1 LYS 235 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2rjeA1 LYS 235 HD3 -0.05 0.10 -0.24 -0.04 1.68 1.44 2rjeA1 LYS 235 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2rjeA1 LYS 235 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2rjeA1 ASN 236 H 0.11 0.21 0.10 -0.55 8.53 8.40 2rjeA1 ASN 236 HA 0.08 0.06 0.81 -0.75 4.76 4.96 2rjeA1 ASN 236 HB2 0.14 0.10 0.18 -0.04 2.88 3.26 2rjeA1 ASN 236 HB3 0.06 0.01 0.20 -0.04 2.79 3.02 2rjeA1 ASN 236 HD21 0.01 -0.07 -0.35 -0.04 7.03 6.58 2rjeA1 ASN 236 HD22 0.05 0.51 0.04 -0.04 7.74 8.31 2rjeA1 GLY 237 H -0.10 0.22 0.07 -0.55 8.43 8.07 2rjeA1 GLY 237 HA2 -0.07 0.14 0.56 -0.51 4.01 4.13 2rjeA1 GLY 237 HA3 -0.19 -0.01 0.24 -0.51 4.01 3.54 2rjeA1 PHE 238 H 0.02 0.03 -0.19 -0.55 8.34 7.65 2rjeA1 PHE 238 HA -0.13 0.04 0.50 -0.75 4.62 4.28 2rjeA1 PHE 238 HB2 -0.14 0.02 -0.03 -0.04 3.15 2.96 2rjeA1 PHE 238 HB3 -0.13 0.00 -0.09 -0.04 3.06 2.80 2rjeA1 PHE 238 HD2 -0.21 -0.04 -0.03 -0.04 7.28 6.96 2rjeA1 PHE 238 HE2 -0.42 0.14 -0.04 -0.04 7.38 7.02 2rjeA1 PHE 238 HZ -1.27 0.04 -0.20 -0.04 7.32 5.85 2rjeA1 LYS 239 H 0.06 0.15 0.17 -0.55 8.42 8.24 2rjeA1 LYS 239 HA 0.02 0.18 0.82 -0.75 4.32 4.59 2rjeA1 LYS 239 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.81 2rjeA1 LYS 239 HB3 0.00 -0.01 0.04 -0.04 1.79 1.79 2rjeA1 LYS 239 HG2 -0.04 0.15 -0.26 -0.04 1.46 1.27 2rjeA1 LYS 239 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.31 2rjeA1 LYS 239 HD2 -0.00 -0.07 -0.03 -0.04 1.69 1.54 2rjeA1 LYS 239 HD3 0.00 0.17 -0.14 -0.04 1.68 1.67 2rjeA1 LYS 239 HE2 -0.03 0.07 -0.22 -0.04 2.99 2.77 2rjeA1 LYS 239 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.79 2rjeA1 LEU 240 H 0.00 0.13 0.07 -0.55 8.37 8.03 2rjeA1 LEU 240 HA -0.02 0.06 0.27 -0.75 4.35 3.90 2rjeA1 LEU 240 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2rjeA1 LEU 240 HB3 -0.02 0.08 0.00 -0.04 1.64 1.66 2rjeA1 LEU 240 HG -0.01 -0.04 0.06 -0.04 1.64 1.62 2rjeA1 LEU 240 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2rjeA1 LEU 240 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 2rjeA1 GLY 241 H -0.01 0.66 0.30 -0.55 8.43 8.84 2rjeA1 GLY 241 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 2rjeA1 GLY 241 HA3 0.02 0.07 0.47 -0.51 4.01 4.05 2rjeA1 MET 242 H 0.04 0.45 -0.17 -0.55 8.47 8.24 2rjeA1 MET 242 HA 0.07 0.21 0.56 -0.75 4.52 4.60 2rjeA1 MET 242 HB2 0.11 -0.03 0.16 -0.04 2.15 2.35 2rjeA1 MET 242 HB3 0.10 -0.07 0.04 -0.04 2.03 2.06 2rjeA1 MET 242 HG2 0.02 0.03 -0.11 -0.04 2.63 2.53 2rjeA1 MET 242 HG3 0.03 0.07 -0.03 -0.04 2.56 2.59 2rjeA1 MET 242 HE3 -0.06 0.03 0.03 -0.04 2.10 2.06 2rjeA1 LYS 243 H 0.12 0.47 0.49 -0.55 8.42 8.95 2rjeA1 LYS 243 HA 0.19 0.35 1.23 -0.75 4.32 5.34 2rjeA1 LYS 243 HB2 0.39 -0.09 0.05 -0.04 1.87 2.17 2rjeA1 LYS 243 HB3 0.62 -0.02 0.10 -0.04 1.79 2.45 2rjeA1 LYS 243 HG2 0.22 0.03 -0.12 -0.04 1.46 1.56 2rjeA1 LYS 243 HG3 0.20 0.12 -0.05 -0.04 1.46 1.68 2rjeA1 LYS 243 HD2 0.48 -0.07 -0.11 -0.04 1.69 1.96 2rjeA1 LYS 243 HD3 0.51 -0.03 -0.08 -0.04 1.68 2.04 2rjeA1 LYS 243 HE2 0.07 0.05 -0.05 -0.04 2.99 3.01 2rjeA1 LYS 243 HE3 -0.12 -0.03 -0.07 -0.04 2.99 2.73 2rjeA1 LEU 244 H 0.30 0.63 0.44 -0.55 8.37 9.20 2rjeA1 LEU 244 HA -0.02 -0.06 0.74 -0.75 4.35 4.26 2rjeA1 LEU 244 HB2 0.17 0.17 0.15 -0.04 1.64 2.10 2rjeA1 LEU 244 HB3 0.34 0.01 -0.27 -0.04 1.64 1.68 2rjeA1 LEU 244 HG 0.10 0.00 -0.20 -0.04 1.64 1.50 2rjeA1 LEU 244 HD13 0.07 0.04 -0.19 -0.04 0.93 0.82 2rjeA1 LEU 244 HD23 0.10 -0.02 -0.32 -0.04 0.89 0.60 2rjeA1 GLU 245 H -0.00 0.71 0.31 -0.55 8.60 9.07 2rjeA1 GLU 245 HA 0.22 0.31 0.95 -0.75 4.29 5.01 2rjeA1 GLU 245 HB2 0.13 0.03 -0.07 -0.04 2.09 2.14 2rjeA1 GLU 245 HB3 0.28 0.03 -0.06 -0.04 1.99 2.20 2rjeA1 GLU 245 HG2 0.50 0.08 -0.14 -0.04 2.34 2.74 2rjeA1 GLU 245 HG3 0.40 -0.11 -0.36 -0.04 2.34 2.23 2rjeA1 GLY 246 H 0.20 0.44 0.29 -0.55 8.43 8.82 2rjeA1 GLY 246 HA2 0.00 0.12 0.61 -0.51 4.01 4.24 2rjeA1 GLY 246 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2rjeA1 ILE 247 H -0.02 0.52 0.20 -0.55 8.25 8.40 2rjeA1 ILE 247 HA -0.10 0.31 0.64 -0.75 4.18 4.28 2rjeA1 ILE 247 HB -0.11 -0.03 0.10 -0.04 1.89 1.81 2rjeA1 ILE 247 HG12 -0.20 0.12 -0.11 -0.04 1.49 1.26 2rjeA1 ILE 247 HG13 -0.04 -0.10 -0.07 -0.04 1.21 0.96 2rjeA1 ILE 247 HG23 0.02 -0.03 -0.32 -0.04 0.93 0.55 2rjeA1 ILE 247 HD13 -0.48 -0.04 -0.04 -0.04 0.88 0.28 2rjeA1 ASP 248 H 0.12 0.57 0.19 -0.55 8.40 8.73 2rjeA1 ASP 248 HA 0.08 0.14 0.61 -0.75 4.63 4.70 2rjeA1 ASP 248 HB2 0.16 0.02 -0.01 -0.04 2.71 2.84 2rjeA1 ASP 248 HB3 0.18 0.15 0.16 -0.04 2.70 3.15 2rjeA1 PRO 249 HA -0.14 0.09 0.26 -0.51 4.44 4.14 2rjeA1 PRO 249 HB2 -0.27 0.02 -0.04 -0.04 2.28 1.95 2rjeA1 PRO 249 HB3 -0.23 0.03 0.05 -0.04 2.02 1.83 2rjeA1 PRO 249 HG2 -1.38 0.04 0.02 -0.04 2.03 0.67 2rjeA1 PRO 249 HG3 -0.91 0.07 -0.00 -0.04 2.03 1.15 2rjeA1 PRO 249 HD2 -0.46 0.04 0.14 -0.04 3.68 3.36 2rjeA1 PRO 249 HD3 -0.84 0.38 0.25 -0.04 3.65 3.40 2rjeA1 GLN 250 H -0.19 0.04 -0.38 -0.55 8.47 7.40 2rjeA1 GLN 250 HA -0.23 0.18 0.60 -0.75 4.36 4.15 2rjeA1 GLN 250 HB2 -0.25 -0.04 -0.03 -0.04 2.15 1.79 2rjeA1 GLN 250 HB3 -0.37 -0.02 0.06 -0.04 2.02 1.65 2rjeA1 GLN 250 HG2 -0.16 -0.01 -0.04 -0.04 2.40 2.15 2rjeA1 GLN 250 HG3 -0.14 -0.01 -0.01 -0.04 2.39 2.19 2rjeA1 GLN 250 HE21 -0.07 0.02 -0.06 -0.04 6.97 6.82 2rjeA1 GLN 250 HE22 -0.09 0.00 -0.09 -0.04 7.69 7.47 2rjeA1 HIS 251 H -0.06 0.27 -0.47 -0.55 8.41 7.61 2rjeA1 HIS 251 HA -0.01 0.14 0.58 -0.75 4.63 4.60 2rjeA1 HIS 251 HB2 0.02 -0.03 0.10 -0.04 3.26 3.32 2rjeA1 HIS 251 HB3 0.04 -0.08 0.09 -0.04 3.20 3.20 2rjeA1 HIS 251 HD2 -0.18 -0.04 -0.19 -0.04 6.97 6.52 2rjeA1 HIS 251 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.60 2rjeA1 PRO 252 HA 0.13 0.13 0.19 -0.51 4.44 4.38 2rjeA1 PRO 252 HB2 0.13 -0.06 -0.21 -0.04 2.28 2.10 2rjeA1 PRO 252 HB3 0.30 -0.04 0.00 -0.04 2.02 2.25 2rjeA1 PRO 252 HG2 0.09 0.32 -0.03 -0.04 2.03 2.37 2rjeA1 PRO 252 HG3 0.06 0.12 -0.02 -0.04 2.03 2.15 2rjeA1 PRO 252 HD2 0.05 0.26 0.05 -0.04 3.68 3.99 2rjeA1 PRO 252 HD3 -0.06 0.18 -0.40 -0.04 3.65 3.33 2rjeA1 SER 253 H 0.11 0.03 -0.55 -0.55 8.46 7.50 2rjeA1 SER 253 HA 0.10 0.18 0.74 -0.75 4.49 4.75 2rjeA1 SER 253 HB2 0.04 0.02 0.05 -0.04 3.95 4.01 2rjeA1 SER 253 HB3 0.03 -0.03 -0.03 -0.04 3.93 3.85 2rjeA1 MET 254 H 0.06 0.54 0.03 -0.55 8.47 8.55 2rjeA1 MET 254 HA 0.06 0.12 0.59 -0.75 4.52 4.54 2rjeA1 MET 254 HB2 0.28 0.05 0.11 -0.04 2.15 2.56 2rjeA1 MET 254 HB3 0.12 0.00 0.00 -0.04 2.03 2.11 2rjeA1 MET 254 HG2 0.11 -0.14 -0.09 -0.04 2.63 2.46 2rjeA1 MET 254 HG3 0.08 -0.03 -0.01 -0.04 2.56 2.56 2rjeA1 MET 254 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.98 2rjeA1 TYR 255 H 0.12 0.23 0.22 -0.55 8.29 8.31 2rjeA1 TYR 255 HA 0.23 0.34 0.78 -0.75 4.56 5.16 2rjeA1 TYR 255 HB2 0.14 0.20 0.13 -0.04 3.06 3.49 2rjeA1 TYR 255 HB3 0.21 -0.09 -0.10 -0.04 2.98 2.96 2rjeA1 TYR 255 HD2 0.23 0.01 -0.20 -0.04 7.15 7.15 2rjeA1 TYR 255 HE2 0.29 0.02 -0.16 -0.04 6.85 6.96 2rjeA1 PHE 256 H 0.36 0.61 0.32 -0.55 8.34 9.08 2rjeA1 PHE 256 HA 0.00 0.22 0.89 -0.75 4.62 4.98 2rjeA1 PHE 256 HB2 0.12 0.06 -0.09 -0.04 3.15 3.19 2rjeA1 PHE 256 HB3 0.16 0.09 -0.07 -0.04 3.06 3.20 2rjeA1 PHE 256 HD2 0.16 0.04 -0.25 -0.04 7.28 7.19 2rjeA1 PHE 256 HE2 -0.10 -0.01 -0.10 -0.04 7.38 7.12 2rjeA1 PHE 256 HZ -0.20 -0.03 -0.06 -0.04 7.32 6.99 2rjeA1 ILE 257 H -0.02 0.26 0.12 -0.55 8.25 8.07 2rjeA1 ILE 257 HA 0.14 0.20 0.87 -0.75 4.18 4.64 2rjeA1 ILE 257 HB -0.25 -0.02 0.14 -0.04 1.89 1.73 2rjeA1 ILE 257 HG12 -0.71 -0.05 0.01 -0.04 1.49 0.69 2rjeA1 ILE 257 HG13 -0.48 0.00 -0.03 -0.04 1.21 0.66 2rjeA1 ILE 257 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.86 2rjeA1 ILE 257 HD13 -1.61 -0.00 -0.01 -0.04 0.88 -0.78 2rjeA1 LEU 258 H 0.17 0.70 0.33 -0.55 8.37 9.03 2rjeA1 LEU 258 HA -0.06 0.28 0.95 -0.75 4.35 4.76 2rjeA1 LEU 258 HB2 -0.03 -0.05 -0.23 -0.04 1.64 1.30 2rjeA1 LEU 258 HB3 -0.20 -0.04 -0.18 -0.04 1.64 1.19 2rjeA1 LEU 258 HG -0.04 0.05 -0.53 -0.04 1.64 1.09 2rjeA1 LEU 258 HD13 -0.06 0.02 -0.28 -0.04 0.93 0.57 2rjeA1 LEU 258 HD23 -0.74 0.03 -0.34 -0.04 0.89 -0.21 2rjeA1 THR 259 H -0.01 0.53 0.32 -0.55 8.28 8.57 2rjeA1 THR 259 HA 0.08 0.35 1.02 -0.75 4.39 5.09 2rjeA1 THR 259 HB 0.14 -0.07 0.04 -0.04 4.32 4.39 2rjeA1 THR 259 HG23 0.06 0.07 -0.20 -0.04 1.22 1.10 2rjeA1 VAL 260 H 0.01 0.66 0.17 -0.55 8.24 8.53 2rjeA1 VAL 260 HA -0.17 0.12 0.58 -0.75 4.13 3.91 2rjeA1 VAL 260 HB 0.00 -0.06 0.19 -0.04 2.12 2.21 2rjeA1 VAL 260 HG13 -0.07 -0.02 -0.38 -0.04 0.97 0.46 2rjeA1 VAL 260 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 2rjeA1 ALA 261 H -0.23 0.81 0.46 -0.55 8.40 8.91 2rjeA1 ALA 261 HA -0.11 0.09 0.69 -0.75 4.34 4.26 2rjeA1 ALA 261 HB3 -0.18 -0.01 -0.04 -0.04 1.41 1.14 2rjeA1 GLU 262 H -0.23 0.30 0.16 -0.55 8.60 8.29 2rjeA1 GLU 262 HA -0.07 0.10 0.56 -0.75 4.29 4.12 2rjeA1 GLU 262 HB2 -0.15 0.10 -0.34 -0.04 2.09 1.65 2rjeA1 GLU 262 HB3 -0.39 -0.08 -0.14 -0.04 1.99 1.33 2rjeA1 GLU 262 HG2 0.14 0.06 -0.15 -0.04 2.34 2.36 2rjeA1 GLU 262 HG3 0.03 0.03 0.07 -0.04 2.34 2.42 2rjeA1 VAL 263 H 0.03 0.31 0.15 -0.55 8.24 8.18 2rjeA1 VAL 263 HA 0.09 0.22 0.90 -0.75 4.13 4.58 2rjeA1 VAL 263 HB 0.03 -0.07 0.08 -0.04 2.12 2.11 2rjeA1 VAL 263 HG13 0.06 0.05 -0.07 -0.04 0.97 0.97 2rjeA1 VAL 263 HG23 0.00 0.01 -0.33 -0.04 0.95 0.60 2rjeA1 CYS 264 H 0.30 0.55 -0.01 -0.55 8.50 8.79 2rjeA1 CYS 264 HA 0.02 0.11 0.67 -0.75 4.58 4.63 2rjeA1 CYS 264 HB2 0.11 -0.02 -0.06 -0.04 2.97 2.96 2rjeA1 CYS 264 HB3 0.02 -0.02 0.07 -0.04 2.97 3.00 2rjeA1 GLY 265 H 0.01 0.15 0.09 -0.55 8.43 8.13 2rjeA1 GLY 265 HA2 -0.01 0.22 0.34 -0.51 4.01 4.05 2rjeA1 GLY 265 HA3 0.02 -0.08 0.18 -0.51 4.01 3.63 2rjeA1 TYR 266 H -0.04 0.11 0.13 -0.55 8.29 7.94 2rjeA1 TYR 266 HA -0.02 0.12 0.75 -0.75 4.56 4.66 2rjeA1 TYR 266 HB2 -0.32 0.09 0.13 -0.04 3.06 2.91 2rjeA1 TYR 266 HB3 -0.23 0.00 0.09 -0.04 2.98 2.80 2rjeA1 TYR 266 HD2 0.14 0.03 -0.04 -0.04 7.15 7.23 2rjeA1 TYR 266 HE2 0.06 0.07 -0.20 -0.04 6.85 6.74 2rjeA1 ARG 267 H 0.19 0.46 -0.32 -0.55 8.46 8.24 2rjeA1 ARG 267 HA 0.13 0.15 1.06 -0.75 4.34 4.92 2rjeA1 ARG 267 HB2 0.33 0.09 0.06 -0.04 1.90 2.34 2rjeA1 ARG 267 HB3 0.44 0.03 0.03 -0.04 1.80 2.26 2rjeA1 ARG 267 HG2 0.33 -0.00 -0.15 -0.04 1.67 1.80 2rjeA1 ARG 267 HG3 0.36 -0.12 -0.20 -0.04 1.67 1.67 2rjeA1 ARG 267 HD2 0.11 -0.04 -0.13 -0.04 3.22 3.12 2rjeA1 ARG 267 HD3 -0.06 0.03 -0.08 -0.04 3.22 3.07 2rjeA1 LEU 268 H 0.15 0.73 0.33 -0.55 8.37 9.04 2rjeA1 LEU 268 HA 0.01 0.12 0.74 -0.75 4.35 4.47 2rjeA1 LEU 268 HB2 -0.26 0.01 0.02 -0.04 1.64 1.37 2rjeA1 LEU 268 HB3 -0.13 0.04 -0.10 -0.04 1.64 1.41 2rjeA1 LEU 268 HG -0.34 -0.05 -0.14 -0.04 1.64 1.07 2rjeA1 LEU 268 HD13 -0.78 -0.01 -0.21 -0.04 0.93 -0.11 2rjeA1 LEU 268 HD23 -0.38 0.01 -0.39 -0.04 0.89 0.09 2rjeA1 ARG 269 H -0.59 0.64 0.24 -0.55 8.46 8.20 2rjeA1 ARG 269 HA -1.08 0.28 0.81 -0.75 4.34 3.60 2rjeA1 ARG 269 HB2 -2.60 0.01 -0.12 -0.04 1.90 -0.85 2rjeA1 ARG 269 HB3 -0.83 -0.12 0.06 -0.04 1.80 0.87 2rjeA1 ARG 269 HG2 -0.52 -0.04 -0.30 -0.04 1.67 0.77 2rjeA1 ARG 269 HG3 -0.90 0.06 -0.18 -0.04 1.67 0.61 2rjeA1 ARG 269 HD2 -0.27 0.03 -0.16 -0.04 3.22 2.79 2rjeA1 ARG 269 HD3 -0.61 0.00 -0.18 -0.04 3.22 2.40 2rjeA1 LEU 270 H -0.80 0.78 0.35 -0.55 8.37 8.16 2rjeA1 LEU 270 HA -0.37 0.20 0.82 -0.75 4.35 4.24 2rjeA1 LEU 270 HB2 -1.40 0.07 0.04 -0.04 1.64 0.31 2rjeA1 LEU 270 HB3 -0.60 -0.03 -0.14 -0.04 1.64 0.83 2rjeA1 LEU 270 HG -0.53 -0.04 -0.38 -0.04 1.64 0.65 2rjeA1 LEU 270 HD13 -0.42 0.01 -0.19 -0.04 0.93 0.29 2rjeA1 LEU 270 HD23 -0.30 -0.00 -0.35 -0.04 0.89 0.20 2rjeA1 HIS 271 H -0.13 0.52 0.30 -0.55 8.41 8.56 2rjeA1 HIS 271 HA -0.04 0.11 0.79 -0.75 4.63 4.73 2rjeA1 HIS 271 HB2 -0.09 0.01 -0.06 -0.04 3.26 3.08 2rjeA1 HIS 271 HB3 -0.06 0.03 0.09 -0.04 3.20 3.23 2rjeA1 HIS 271 HD2 0.06 -0.07 -0.27 -0.04 6.97 6.64 2rjeA1 HIS 271 HE1 0.10 -0.02 -0.30 -0.04 7.75 7.48 2rjeA1 PHE 272 H 0.03 0.19 -0.02 -0.55 8.34 7.98 2rjeA1 PHE 272 HA -0.06 0.22 0.67 -0.75 4.62 4.70 2rjeA1 PHE 272 HB2 -0.13 -0.05 0.08 -0.04 3.15 3.00 2rjeA1 PHE 272 HB3 -0.05 0.04 -0.06 -0.04 3.06 2.95 2rjeA1 PHE 272 HD2 -0.32 -0.01 -0.12 -0.04 7.28 6.79 2rjeA1 PHE 272 HE2 -0.36 0.14 -0.07 -0.04 7.38 7.05 2rjeA1 PHE 272 HZ -0.34 -0.07 0.01 -0.04 7.32 6.87 2rjeA1 ASP 273 H 0.07 0.41 0.20 -0.55 8.40 8.54 2rjeA1 ASP 273 HA 0.16 0.01 0.24 -0.75 4.63 4.28 2rjeA1 ASP 273 HB2 0.06 0.01 0.11 -0.04 2.71 2.86 2rjeA1 ASP 273 HB3 0.17 -0.00 -0.04 -0.04 2.70 2.78 2rjeA1 GLY 274 H 0.17 0.16 0.16 -0.55 8.43 8.37 2rjeA1 GLY 274 HA2 0.03 0.03 0.41 -0.51 4.01 3.97 2rjeA1 GLY 274 HA3 -0.10 -0.04 0.70 -0.51 4.01 4.07 2rjeA1 TYR 275 H 0.17 0.51 -0.41 -0.55 8.29 8.00 2rjeA1 TYR 275 HA 0.06 0.12 0.76 -0.75 4.56 4.74 2rjeA1 TYR 275 HB2 -0.01 0.11 0.02 -0.04 3.06 3.15 2rjeA1 TYR 275 HB3 0.05 -0.12 0.14 -0.04 2.98 3.01 2rjeA1 TYR 275 HD2 0.00 0.04 -0.10 -0.04 7.15 7.05 2rjeA1 TYR 275 HE2 0.12 0.06 -0.03 -0.04 6.85 6.95 2rjeA1 SER 276 H 0.33 0.09 0.15 -0.55 8.46 8.49 2rjeA1 SER 276 HA 0.15 0.12 0.51 -0.75 4.49 4.51 2rjeA1 SER 276 HB2 0.06 0.09 0.13 -0.04 3.95 4.19 2rjeA1 SER 276 HB3 -0.03 0.03 0.15 -0.04 3.93 4.03 2rjeA1 GLU 277 H 0.12 0.18 0.19 -0.55 8.60 8.54 2rjeA1 GLU 277 HA 0.32 0.13 0.57 -0.75 4.29 4.56 2rjeA1 GLU 277 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 2rjeA1 GLU 277 HB3 0.00 0.04 0.12 -0.04 1.99 2.12 2rjeA1 GLU 277 HG2 0.00 0.03 -0.21 -0.04 2.34 2.13 2rjeA1 GLU 277 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.31 2rjeA1 CYS 278 H -0.08 -0.00 -0.28 -0.55 8.50 7.59 2rjeA1 CYS 278 HA -0.05 0.14 0.51 -0.75 4.58 4.42 2rjeA1 CYS 278 HB2 -0.13 0.06 0.11 -0.04 2.97 2.97 2rjeA1 CYS 278 HB3 -0.11 -0.04 0.09 -0.04 2.97 2.87 2rjeA1 HIS 279 H -0.11 0.29 -0.45 -0.55 8.41 7.59 2rjeA1 HIS 279 HA 0.03 0.18 0.68 -0.75 4.63 4.77 2rjeA1 HIS 279 HB2 -0.02 0.03 0.00 -0.04 3.26 3.23 2rjeA1 HIS 279 HB3 -0.25 -0.02 0.10 -0.04 3.20 2.99 2rjeA1 HIS 279 HD2 -0.04 -0.03 0.08 -0.04 6.97 6.93 2rjeA1 HIS 279 HE1 -0.08 0.01 -0.04 -0.04 7.75 7.60 2rjeA1 ASP 280 H 0.13 0.33 -0.32 -0.55 8.40 7.99 2rjeA1 ASP 280 HA 0.11 0.15 0.55 -0.75 4.63 4.68 2rjeA1 ASP 280 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 2rjeA1 ASP 280 HB3 -0.15 -0.05 -0.04 -0.04 2.70 2.41 2rjeA1 PHE 281 H -0.40 0.38 0.36 -0.55 8.34 8.12 2rjeA1 PHE 281 HA 0.02 0.13 0.67 -0.75 4.62 4.69 2rjeA1 PHE 281 HB2 0.05 0.00 0.09 -0.04 3.15 3.25 2rjeA1 PHE 281 HB3 0.06 0.12 -0.11 -0.04 3.06 3.09 2rjeA1 PHE 281 HD2 0.04 0.17 -0.16 -0.04 7.28 7.28 2rjeA1 PHE 281 HE2 -0.48 -0.04 -0.15 -0.04 7.38 6.67 2rjeA1 PHE 281 HZ -0.27 0.04 -0.13 -0.04 7.32 6.92 2rjeA1 TRP 282 H 0.41 0.19 0.15 -0.55 7.97 8.18 2rjeA1 TRP 282 HA -0.12 0.29 0.97 -0.75 4.62 5.00 2rjeA1 TRP 282 HB2 0.04 -0.01 0.03 -0.04 3.23 3.25 2rjeA1 TRP 282 HB3 0.02 0.06 -0.10 -0.04 3.23 3.18 2rjeA1 TRP 282 HD1 0.02 -0.01 -0.16 -0.04 7.22 7.04 2rjeA1 TRP 282 HE1 -0.00 -0.04 -0.19 -0.04 10.20 9.93 2rjeA1 TRP 282 HE3 0.00 0.08 -0.32 -0.04 7.59 7.31 2rjeA1 TRP 282 HZ2 -0.02 -0.03 -0.13 -0.04 7.44 7.22 2rjeA1 TRP 282 HZ3 0.00 -0.05 -0.42 -0.04 7.13 6.62 2rjeA1 TRP 282 HH2 -0.03 -0.01 -0.25 -0.04 7.19 6.85 2rjeA1 VAL 283 H 0.03 0.60 0.39 -0.55 8.24 8.71 2rjeA1 VAL 283 HA 0.13 0.14 0.68 -0.75 4.13 4.32 2rjeA1 VAL 283 HB -0.02 -0.05 0.16 -0.04 2.12 2.16 2rjeA1 VAL 283 HG13 0.16 0.00 -0.21 -0.04 0.97 0.88 2rjeA1 VAL 283 HG23 -0.24 0.02 -0.18 -0.04 0.95 0.51 2rjeA1 ASN 284 H 0.04 0.11 0.15 -0.55 8.53 8.29 2rjeA1 ASN 284 HA 0.06 0.27 0.97 -0.75 4.76 5.30 2rjeA1 ASN 284 HB2 0.09 -0.08 0.01 -0.04 2.88 2.86 2rjeA1 ASN 284 HB3 0.22 0.06 0.13 -0.04 2.79 3.16 2rjeA1 ASN 284 HD21 0.13 0.18 -0.10 -0.04 7.03 7.20 2rjeA1 ASN 284 HD22 0.12 -0.08 0.01 -0.04 7.74 7.75 2rjeA1 ALA 285 H -0.61 0.69 0.29 -0.55 8.40 8.23 2rjeA1 ALA 285 HA -0.33 0.05 0.31 -0.75 4.34 3.62 2rjeA1 ALA 285 HB3 -0.59 0.01 0.07 -0.04 1.41 0.86 2rjeA1 ASN 286 H -0.17 0.09 -0.24 -0.55 8.53 7.67 2rjeA1 ASN 286 HA 0.02 0.22 0.85 -0.75 4.76 5.09 2rjeA1 ASN 286 HB2 0.14 -0.04 0.16 -0.04 2.88 3.09 2rjeA1 ASN 286 HB3 0.31 0.01 0.04 -0.04 2.79 3.10 2rjeA1 ASN 286 HD21 0.27 0.43 0.15 -0.04 7.03 7.83 2rjeA1 ASN 286 HD22 0.22 -0.12 0.08 -0.04 7.74 7.87 2rjeA1 SER 287 H -0.10 0.43 -0.39 -0.55 8.46 7.85 2rjeA1 SER 287 HA -0.05 0.08 0.48 -0.75 4.49 4.25 2rjeA1 SER 287 HB2 -0.07 -0.06 0.17 -0.04 3.95 3.95 2rjeA1 SER 287 HB3 -0.14 0.11 0.10 -0.04 3.93 3.96 2rjeA1 PRO 288 HA -0.13 0.12 0.73 -0.51 4.44 4.65 2rjeA1 PRO 288 HB2 -0.15 0.01 0.07 -0.04 2.28 2.16 2rjeA1 PRO 288 HB3 -0.06 0.03 0.08 -0.04 2.02 2.02 2rjeA1 PRO 288 HG2 -0.17 0.03 -0.02 -0.04 2.03 1.82 2rjeA1 PRO 288 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 2rjeA1 PRO 288 HD2 -0.11 0.03 0.23 -0.04 3.68 3.79 2rjeA1 PRO 288 HD3 -0.05 0.22 0.25 -0.04 3.65 4.03 2rjeA1 ASP 289 H -0.21 0.05 -0.28 -0.55 8.40 7.41 2rjeA1 ASP 289 HA -0.43 0.18 0.49 -0.75 4.63 4.11 2rjeA1 ASP 289 HB2 -0.14 0.01 0.02 -0.04 2.71 2.56 2rjeA1 ASP 289 HB3 -0.20 -0.01 0.13 -0.04 2.70 2.58 2rjeA1 ILE 290 H -0.44 0.26 -0.48 -0.55 8.25 7.04 2rjeA1 ILE 290 HA -0.29 0.19 0.96 -0.75 4.18 4.29 2rjeA1 ILE 290 HB 0.13 0.01 -0.02 -0.04 1.89 1.97 2rjeA1 ILE 290 HG12 -0.15 -0.12 -0.13 -0.04 1.49 1.05 2rjeA1 ILE 290 HG13 0.12 0.04 -0.17 -0.04 1.21 1.15 2rjeA1 ILE 290 HG23 -0.12 -0.03 -0.23 -0.04 0.93 0.51 2rjeA1 ILE 290 HD13 -0.35 0.01 -0.13 -0.04 0.88 0.37 2rjeA1 HIS 291 H -0.28 0.68 0.33 -0.55 8.41 8.59 2rjeA1 HIS 291 HA -0.77 0.29 0.82 -0.75 4.63 4.22 2rjeA1 HIS 291 HB2 -0.84 -0.15 -0.14 -0.04 3.26 2.09 2rjeA1 HIS 291 HB3 -1.37 0.02 0.02 -0.04 3.20 1.83 2rjeA1 HIS 291 HD2 -1.08 -0.08 -0.38 -0.04 6.97 5.38 2rjeA1 HIS 291 HE1 -0.45 -0.08 -0.12 -0.04 7.75 7.06 2rjeA1 PRO 292 HA -0.77 0.11 0.63 -0.51 4.44 3.89 2rjeA1 PRO 292 HB2 -0.21 0.08 -0.04 -0.04 2.28 2.07 2rjeA1 PRO 292 HB3 -0.34 0.08 0.03 -0.04 2.02 1.75 2rjeA1 PRO 292 HG2 -0.11 -0.01 0.05 -0.04 2.03 1.92 2rjeA1 PRO 292 HG3 -0.16 0.08 0.10 -0.04 2.03 2.00 2rjeA1 PRO 292 HD2 -0.42 0.11 0.25 -0.04 3.68 3.58 2rjeA1 PRO 292 HD3 -0.83 0.22 0.16 -0.04 3.65 3.16 2rjeA1 ALA 293 H -0.40 0.23 0.21 -0.55 8.40 7.90 2rjeA1 ALA 293 HA -0.57 -0.03 0.49 -0.75 4.34 3.47 2rjeA1 ALA 293 HB3 -1.54 0.02 0.06 -0.04 1.41 -0.09 2rjeA1 GLY 294 H 0.25 0.09 0.15 -0.55 8.43 8.38 2rjeA1 GLY 294 HA2 0.27 -0.05 0.35 -0.51 4.01 4.07 2rjeA1 GLY 294 HA3 0.01 0.23 0.69 -0.51 4.01 4.43 2rjeA1 TRP 295 H 0.25 0.61 -0.20 -0.55 7.97 8.08 2rjeA1 TRP 295 HA -0.09 0.10 0.31 -0.75 4.62 4.18 2rjeA1 TRP 295 HB2 -0.16 0.08 0.05 -0.04 3.23 3.16 2rjeA1 TRP 295 HB3 -0.06 -0.03 -0.00 -0.04 3.23 3.10 2rjeA1 TRP 295 HD1 -0.24 0.08 -0.06 -0.04 7.22 6.95 2rjeA1 TRP 295 HE1 -0.36 -0.08 -0.41 -0.04 10.20 9.31 2rjeA1 TRP 295 HE3 -0.15 -0.12 -0.29 -0.04 7.59 6.99 2rjeA1 TRP 295 HZ2 -0.65 -0.01 -0.15 -0.04 7.44 6.59 2rjeA1 TRP 295 HZ3 -1.43 -0.00 -0.24 -0.04 7.13 5.42 2rjeA1 TRP 295 HH2 -1.43 0.04 -0.19 -0.04 7.19 5.56 2rjeA1 PHE 296 H 0.67 0.03 -0.24 -0.55 8.34 8.25 2rjeA1 PHE 296 HA -0.45 0.06 0.18 -0.75 4.62 3.66 2rjeA1 PHE 296 HB2 0.04 0.18 -0.28 -0.04 3.15 3.04 2rjeA1 PHE 296 HB3 0.23 -0.05 -0.10 -0.04 3.06 3.11 2rjeA1 PHE 296 HD2 0.21 0.06 -0.06 -0.04 7.28 7.45 2rjeA1 PHE 296 HE2 0.34 -0.03 -0.01 -0.04 7.38 7.65 2rjeA1 PHE 296 HZ 0.25 0.08 -0.01 -0.04 7.32 7.60 2rjeA1 GLU 297 H -0.91 0.13 -0.27 -0.55 8.60 7.00 2rjeA1 GLU 297 HA -0.54 0.15 0.36 -0.75 4.29 3.51 2rjeA1 GLU 297 HB2 -0.35 0.02 0.05 -0.04 2.09 1.77 2rjeA1 GLU 297 HB3 -0.86 0.01 0.07 -0.04 1.99 1.17 2rjeA1 GLU 297 HG2 -0.98 -0.14 0.07 -0.04 2.34 1.25 2rjeA1 GLU 297 HG3 -0.33 0.17 0.07 -0.04 2.34 2.21 2rjeA1 LYS 298 H -0.32 0.32 -0.15 -0.55 8.42 7.72 2rjeA1 LYS 298 HA -0.17 0.05 0.56 -0.75 4.32 4.01 2rjeA1 LYS 298 HB2 -0.19 0.09 0.07 -0.04 1.87 1.80 2rjeA1 LYS 298 HB3 -0.10 -0.00 0.06 -0.04 1.79 1.70 2rjeA1 LYS 298 HG2 -0.07 -0.04 0.03 -0.04 1.46 1.34 2rjeA1 LYS 298 HG3 -0.11 0.02 0.03 -0.04 1.46 1.36 2rjeA1 LYS 298 HD2 -0.00 0.01 -0.13 -0.04 1.69 1.53 2rjeA1 LYS 298 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 2rjeA1 LYS 298 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2rjeA1 LYS 298 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2rjeA1 THR 299 H -0.44 0.18 -0.43 -0.55 8.28 7.04 2rjeA1 THR 299 HA -0.27 0.22 0.93 -0.75 4.39 4.52 2rjeA1 THR 299 HB -0.41 -0.02 0.11 -0.04 4.32 3.96 2rjeA1 THR 299 HG23 -0.61 -0.01 -0.15 -0.04 1.22 0.40 2rjeA1 GLY 300 H -0.30 0.19 -0.02 -0.55 8.43 7.76 2rjeA1 GLY 300 HA2 -0.19 -0.00 0.31 -0.51 4.01 3.61 2rjeA1 GLY 300 HA3 -0.27 0.08 0.45 -0.51 4.01 3.75 2rjeA1 HIS 301 H -0.27 0.33 0.02 -0.55 8.41 7.94 2rjeA1 HIS 301 HA -0.01 0.19 0.94 -0.75 4.63 5.00 2rjeA1 HIS 301 HB2 -0.45 -0.14 -0.08 -0.04 3.26 2.55 2rjeA1 HIS 301 HB3 -0.20 0.05 -0.04 -0.04 3.20 2.96 2rjeA1 HIS 301 HD2 0.37 0.02 -0.04 -0.04 6.97 7.28 2rjeA1 HIS 301 HE1 -0.16 0.05 -0.02 -0.04 7.75 7.57 2rjeA1 LYS 302 H 0.22 0.18 0.12 -0.55 8.42 8.38 2rjeA1 LYS 302 HA 0.17 0.10 0.63 -0.75 4.32 4.47 2rjeA1 LYS 302 HB2 0.13 -0.00 0.12 -0.04 1.87 2.07 2rjeA1 LYS 302 HB3 0.05 0.03 -0.06 -0.04 1.79 1.76 2rjeA1 LYS 302 HG2 0.06 0.02 -0.04 -0.04 1.46 1.46 2rjeA1 LYS 302 HG3 0.07 0.02 -0.05 -0.04 1.46 1.46 2rjeA1 LYS 302 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 2rjeA1 LYS 302 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2rjeA1 LYS 302 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 2rjeA1 LYS 302 HE3 0.02 0.04 -0.01 -0.04 2.99 3.01 2rjeA1 LEU 303 H -0.04 0.20 0.10 -0.55 8.37 8.08 2rjeA1 LEU 303 HA -0.10 0.19 0.81 -0.75 4.35 4.49 2rjeA1 LEU 303 HB2 -0.84 -0.09 -0.12 -0.04 1.64 0.56 2rjeA1 LEU 303 HB3 -1.11 -0.01 0.02 -0.04 1.64 0.50 2rjeA1 LEU 303 HG -0.65 0.24 -0.31 -0.04 1.64 0.87 2rjeA1 LEU 303 HD13 -0.05 0.01 -0.39 -0.04 0.93 0.45 2rjeA1 LEU 303 HD23 -0.71 -0.05 -0.13 -0.04 0.89 -0.03 2rjeA1 GLN 304 H -0.38 0.76 0.27 -0.55 8.47 8.58 2rjeA1 GLN 304 HA -0.30 0.08 0.65 -0.75 4.36 4.03 2rjeA1 GLN 304 HB2 -1.46 -0.06 0.13 -0.04 2.15 0.72 2rjeA1 GLN 304 HB3 -0.55 0.03 0.08 -0.04 2.02 1.54 2rjeA1 GLN 304 HG2 -0.66 0.12 0.10 -0.04 2.40 1.92 2rjeA1 GLN 304 HG3 -1.08 -0.07 -0.02 -0.04 2.39 1.18 2rjeA1 GLN 304 HE21 -0.08 -0.01 -0.09 -0.04 6.97 6.75 2rjeA1 GLN 304 HE22 -0.11 -0.01 -0.09 -0.04 7.69 7.44 2rjeA1 PRO 305 HA -0.73 0.05 0.57 -0.51 4.44 3.82 2rjeA1 PRO 305 HB2 -0.09 0.11 -0.02 -0.04 2.28 2.25 2rjeA1 PRO 305 HB3 -0.22 -0.03 -0.09 -0.04 2.02 1.64 2rjeA1 PRO 305 HG2 -0.04 0.06 0.00 -0.04 2.03 2.01 2rjeA1 PRO 305 HG3 -0.05 0.04 0.11 -0.04 2.03 2.09 2rjeA1 PRO 305 HD2 -0.13 0.02 0.18 -0.04 3.68 3.71 2rjeA1 PRO 305 HD3 -0.17 0.18 0.25 -0.04 3.65 3.87 2rjeA1 PRO 306 HA -0.01 0.22 0.47 -0.51 4.44 4.60 2rjeA1 PRO 306 HB2 -0.06 -0.01 -0.10 -0.04 2.28 2.06 2rjeA1 PRO 306 HB3 -0.05 0.00 -0.11 -0.04 2.02 1.82 2rjeA1 PRO 306 HG2 -1.05 0.01 0.02 -0.04 2.03 0.96 2rjeA1 PRO 306 HG3 -0.66 0.02 0.05 -0.04 2.03 1.39 2rjeA1 PRO 306 HD2 -0.84 0.07 0.12 -0.04 3.68 2.98 2rjeA1 PRO 306 HD3 -1.17 0.09 0.15 -0.04 3.65 2.68 2rjeA1 LYS 307 H -0.28 0.29 0.24 -0.55 8.42 8.12 2rjeA1 LYS 307 HA -0.29 0.04 0.28 -0.75 4.32 3.60 2rjeA1 LYS 307 HB2 -1.67 -0.01 -0.10 -0.04 1.87 0.05 2rjeA1 LYS 307 HB3 -0.41 0.09 0.06 -0.04 1.79 1.49 2rjeA1 LYS 307 HG2 -0.21 -0.00 -0.16 -0.04 1.46 1.04 2rjeA1 LYS 307 HG3 -0.40 -0.03 0.00 -0.04 1.46 0.99 2rjeA1 LYS 307 HD2 -0.14 -0.06 -0.01 -0.04 1.69 1.44 2rjeA1 LYS 307 HD3 -0.38 0.13 -0.03 -0.04 1.68 1.37 2rjeA1 LYS 307 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 2rjeA1 LYS 307 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.89 2rjeA1 GLY 308 H -0.05 0.15 0.11 -0.55 8.43 8.09 2rjeA1 GLY 308 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.83 2rjeA1 GLY 308 HA3 -0.02 0.09 0.54 -0.51 4.01 4.11 2rjeA1 TYR 309 H 0.12 0.41 -0.79 -0.55 8.29 7.47 2rjeA1 TYR 309 HA -0.00 0.03 0.03 -0.75 4.56 3.86 2rjeA1 TYR 309 HB2 -0.05 0.03 -0.11 -0.04 3.06 2.89 2rjeA1 TYR 309 HB3 -0.08 0.02 0.00 -0.04 2.98 2.88 2rjeA1 TYR 309 HD2 0.08 0.03 0.02 -0.04 7.15 7.24 2rjeA1 TYR 309 HE2 0.19 -0.02 0.03 -0.04 6.85 7.01 2rjeA1 PHE 314 HA 0.08 -0.09 0.29 -0.75 4.62 4.15 2rjeA1 PHE 314 HB2 -0.14 0.06 -0.25 -0.04 3.15 2.78 2rjeA1 PHE 314 HB3 -0.13 0.01 -0.03 -0.04 3.06 2.87 2rjeA1 PHE 314 HD2 -0.48 0.02 -0.18 -0.04 7.28 6.59 2rjeA1 PHE 314 HE2 -1.77 -0.03 -0.10 -0.04 7.38 5.44 2rjeA1 PHE 314 HZ -1.71 0.00 -0.11 -0.04 7.32 5.47 2rjeA1 SER 315 H -0.78 0.19 0.09 -0.55 8.46 7.41 2rjeA1 SER 315 HA -0.19 0.18 0.86 -0.75 4.49 4.59 2rjeA1 SER 315 HB2 -0.04 0.15 0.05 -0.04 3.95 4.07 2rjeA1 SER 315 HB3 -0.11 0.07 0.02 -0.04 3.93 3.87 2rjeA1 TRP 316 H 0.09 0.24 0.09 -0.55 7.97 7.84 2rjeA1 TRP 316 HA -0.06 0.11 0.53 -0.75 4.62 4.44 2rjeA1 TRP 316 HB2 0.11 0.01 0.12 -0.04 3.23 3.43 2rjeA1 TRP 316 HB3 0.11 0.07 -0.08 -0.04 3.23 3.30 2rjeA1 TRP 316 HD1 0.52 0.05 0.02 -0.04 7.22 7.76 2rjeA1 TRP 316 HE1 0.32 -0.02 -0.00 -0.04 10.20 10.46 2rjeA1 TRP 316 HE3 0.27 -0.04 -0.02 -0.04 7.59 7.75 2rjeA1 TRP 316 HZ2 0.08 0.09 -0.15 -0.04 7.44 7.42 2rjeA1 TRP 316 HZ3 0.29 0.05 -0.09 -0.04 7.13 7.33 2rjeA1 TRP 316 HH2 0.15 0.07 -0.03 -0.04 7.19 7.34 2rjeA1 SER 317 H 0.16 0.13 -0.07 -0.55 8.46 8.14 2rjeA1 SER 317 HA 0.14 0.11 0.36 -0.75 4.49 4.35 2rjeA1 SER 317 HB2 0.06 0.07 0.03 -0.04 3.95 4.08 2rjeA1 SER 317 HB3 0.09 0.05 0.10 -0.04 3.93 4.12 2rjeA1 GLN 318 H 0.01 0.05 -0.26 -0.55 8.47 7.72 2rjeA1 GLN 318 HA 0.05 0.07 0.38 -0.75 4.36 4.11 2rjeA1 GLN 318 HB2 0.01 -0.00 0.08 -0.04 2.15 2.20 2rjeA1 GLN 318 HB3 -0.05 0.03 0.13 -0.04 2.02 2.08 2rjeA1 GLN 318 HG2 0.12 0.04 -0.17 -0.04 2.40 2.34 2rjeA1 GLN 318 HG3 0.06 -0.00 0.01 -0.04 2.39 2.41 2rjeA1 GLN 318 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 2rjeA1 GLN 318 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.67 2rjeA1 TYR 319 H 0.01 0.44 -0.10 -0.55 8.29 8.08 2rjeA1 TYR 319 HA 0.05 0.05 0.47 -0.75 4.56 4.38 2rjeA1 TYR 319 HB2 -0.39 0.02 0.11 -0.04 3.06 2.75 2rjeA1 TYR 319 HB3 -0.15 0.01 0.14 -0.04 2.98 2.94 2rjeA1 TYR 319 HD2 -0.06 -0.01 -0.03 -0.04 7.15 7.01 2rjeA1 TYR 319 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.76 2rjeA1 LEU 320 H 0.22 0.73 -0.05 -0.55 8.37 8.73 2rjeA1 LEU 320 HA 0.05 -0.02 0.48 -0.75 4.35 4.10 2rjeA1 LEU 320 HB2 0.16 0.07 0.12 -0.04 1.64 1.94 2rjeA1 LEU 320 HB3 0.12 0.12 0.02 -0.04 1.64 1.86 2rjeA1 LEU 320 HG 0.59 0.10 0.01 -0.04 1.64 2.30 2rjeA1 LEU 320 HD13 0.15 -0.02 -0.05 -0.04 0.93 0.96 2rjeA1 LEU 320 HD23 0.39 0.01 -0.21 -0.04 0.89 1.03 2rjeA1 ARG 321 H 0.07 0.50 -0.10 -0.55 8.46 8.38 2rjeA1 ARG 321 HA 0.03 0.04 0.57 -0.75 4.34 4.23 2rjeA1 ARG 321 HB2 0.04 0.07 0.14 -0.04 1.90 2.12 2rjeA1 ARG 321 HB3 0.04 0.07 0.13 -0.04 1.80 2.00 2rjeA1 ARG 321 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 2rjeA1 ARG 321 HG3 0.03 -0.02 0.05 -0.04 1.67 1.68 2rjeA1 ARG 321 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 2rjeA1 ARG 321 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2rjeA1 SER 322 H 0.03 0.53 -0.07 -0.55 8.46 8.40 2rjeA1 SER 322 HA 0.02 0.00 0.38 -0.75 4.49 4.14 2rjeA1 SER 322 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 2rjeA1 SER 322 HB3 0.06 -0.05 0.03 -0.04 3.93 3.93 2rjeA1 THR 323 H -0.13 0.43 -0.15 -0.55 8.28 7.88 2rjeA1 THR 323 HA -0.07 0.11 0.55 -0.75 4.39 4.22 2rjeA1 THR 323 HB -0.13 -0.03 0.07 -0.04 4.32 4.18 2rjeA1 THR 323 HG23 -0.56 0.01 0.01 -0.04 1.22 0.64 2rjeA1 ARG 324 H -0.02 0.30 -0.36 -0.55 8.46 7.82 2rjeA1 ARG 324 HA 0.01 0.07 0.34 -0.75 4.34 4.01 2rjeA1 ARG 324 HB2 -0.00 0.11 0.13 -0.04 1.90 2.10 2rjeA1 ARG 324 HB3 0.01 -0.10 0.21 -0.04 1.80 1.88 2rjeA1 ARG 324 HG2 -0.00 0.11 -0.26 -0.04 1.67 1.47 2rjeA1 ARG 324 HG3 0.00 -0.09 -0.04 -0.04 1.67 1.51 2rjeA1 ARG 324 HD2 0.01 -0.11 0.05 -0.04 3.22 3.13 2rjeA1 ARG 324 HD3 0.01 0.06 0.12 -0.04 3.22 3.37 2rjeA1 ALA 325 H 0.00 0.10 -0.09 -0.55 8.40 7.87 2rjeA1 ALA 325 HA 0.03 0.20 0.68 -0.75 4.34 4.49 2rjeA1 ALA 325 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 2rjeA1 GLN 326 H 0.05 0.25 0.14 -0.55 8.47 8.37 2rjeA1 GLN 326 HA 0.04 0.11 0.81 -0.75 4.36 4.57 2rjeA1 GLN 326 HB2 0.02 0.02 0.01 -0.04 2.15 2.17 2rjeA1 GLN 326 HB3 0.03 -0.00 0.08 -0.04 2.02 2.08 2rjeA1 GLN 326 HG2 0.01 0.25 -0.32 -0.04 2.40 2.30 2rjeA1 GLN 326 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 2rjeA1 GLN 326 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.90 2rjeA1 GLN 326 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2rjeA1 ALA 327 H 0.01 0.12 0.12 -0.55 8.40 8.10 2rjeA1 ALA 327 HA -0.01 0.09 0.93 -0.75 4.34 4.60 2rjeA1 ALA 327 HB3 -0.22 -0.02 0.11 -0.04 1.41 1.24 2rjeA1 ALA 328 H 0.07 0.64 0.31 -0.55 8.40 8.87 2rjeA1 ALA 328 HA -0.00 0.07 0.49 -0.75 4.34 4.14 2rjeA1 ALA 328 HB3 0.24 -0.01 0.00 -0.04 1.41 1.60 2rjeA1 PRO 329 HA 0.01 0.06 0.47 -0.51 4.44 4.46 2rjeA1 PRO 329 HB2 -0.25 -0.09 0.00 -0.04 2.28 1.91 2rjeA1 PRO 329 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 2rjeA1 PRO 329 HG2 -0.08 0.06 0.08 -0.04 2.03 2.05 2rjeA1 PRO 329 HG3 -0.01 0.08 0.11 -0.04 2.03 2.16 2rjeA1 PRO 329 HD2 -0.27 0.08 0.17 -0.04 3.68 3.63 2rjeA1 PRO 329 HD3 -0.07 0.18 0.26 -0.04 3.65 3.97 2rjeA1 LYS 330 H 0.05 0.13 0.17 -0.55 8.42 8.23 2rjeA1 LYS 330 HA 0.16 0.10 0.34 -0.75 4.32 4.17 2rjeA1 LYS 330 HB2 0.10 -0.04 0.11 -0.04 1.87 2.00 2rjeA1 LYS 330 HB3 0.11 0.07 0.02 -0.04 1.79 1.95 2rjeA1 LYS 330 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 2rjeA1 LYS 330 HG3 0.02 -0.04 0.12 -0.04 1.46 1.53 2rjeA1 LYS 330 HD2 0.06 -0.03 0.03 -0.04 1.69 1.71 2rjeA1 LYS 330 HD3 0.10 0.03 0.01 -0.04 1.68 1.78 2rjeA1 LYS 330 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2rjeA1 LYS 330 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 2rjeA1 HIS 331 H 0.11 0.03 -0.25 -0.55 8.41 7.75 2rjeA1 HIS 331 HA 0.06 0.11 0.19 -0.75 4.63 4.23 2rjeA1 HIS 331 HB2 -0.00 0.04 0.05 -0.04 3.26 3.31 2rjeA1 HIS 331 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 2rjeA1 HIS 331 HD2 -0.02 -0.07 -0.02 -0.04 6.97 6.81 2rjeA1 HIS 331 HE1 -0.10 0.02 -0.08 -0.04 7.75 7.55 2rjeA1 LEU 332 H -0.47 0.30 -0.53 -0.55 8.37 7.12 2rjeA1 LEU 332 HA -0.39 0.03 0.34 -0.75 4.35 3.58 2rjeA1 LEU 332 HB2 -1.13 0.10 -0.09 -0.04 1.64 0.47 2rjeA1 LEU 332 HB3 -1.36 -0.04 -0.00 -0.04 1.64 0.19 2rjeA1 LEU 332 HG -0.83 -0.01 -0.05 -0.04 1.64 0.71 2rjeA1 LEU 332 HD13 -1.13 -0.01 -0.16 -0.04 0.93 -0.41 2rjeA1 LEU 332 HD23 -0.55 -0.02 -0.09 -0.04 0.89 0.18 2rjeA1 PHE 333 H 0.11 0.46 -0.37 -0.55 8.34 7.99 2rjeA1 PHE 333 HA 0.01 0.12 0.45 -0.75 4.62 4.44 2rjeA1 PHE 333 HB2 -0.04 0.10 0.07 -0.04 3.15 3.24 2rjeA1 PHE 333 HB3 -0.07 0.08 -0.07 -0.04 3.06 2.96 2rjeA1 PHE 333 HD2 -0.11 0.16 -0.21 -0.04 7.28 7.07 2rjeA1 PHE 333 HE2 -0.06 0.02 -0.33 -0.04 7.38 6.97 2rjeA1 PHE 333 HZ 0.15 -0.06 -0.18 -0.04 7.32 7.19 2rjeA1 VAL 334 H 0.05 0.27 0.15 -0.55 8.24 8.17 2rjeA1 VAL 334 HA 0.07 0.09 0.53 -0.75 4.13 4.06 2rjeA1 VAL 334 HB 0.05 -0.08 0.07 -0.04 2.12 2.12 2rjeA1 VAL 334 HG13 0.06 0.03 0.07 -0.04 0.97 1.08 2rjeA1 VAL 334 HG23 0.01 0.08 -0.20 -0.04 0.95 0.80 2rjeA1 SER 335 H 0.06 0.22 -0.17 -0.55 8.46 8.03 2rjeA1 SER 335 HA 0.06 0.05 0.95 -0.75 4.49 4.79 2rjeA1 SER 335 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.88 2rjeA1 SER 335 HB3 -0.09 0.17 0.20 -0.04 3.93 4.17 2rjeA1 GLN 336 H 0.04 0.06 0.13 -0.55 8.47 8.15 2rjeA1 GLN 336 HA -0.06 0.24 0.77 -0.75 4.36 4.56 2rjeA1 GLN 336 HB2 -0.25 -0.04 0.02 -0.04 2.15 1.84 2rjeA1 GLN 336 HB3 -0.24 -0.00 0.15 -0.04 2.02 1.89 2rjeA1 GLN 336 HG2 -0.02 0.02 -0.06 -0.04 2.40 2.30 2rjeA1 GLN 336 HG3 0.08 0.02 -0.57 -0.04 2.39 1.88 2rjeA1 GLN 336 HE21 0.16 -0.15 -0.14 -0.04 6.97 6.81 2rjeA1 GLN 336 HE22 0.16 0.46 -0.03 -0.04 7.69 8.23 2rjeA1 SER 337 H 0.12 0.07 0.04 -0.55 8.46 8.15 2rjeA1 SER 337 HA 0.16 -0.10 0.38 -0.75 4.49 4.18 2rjeA1 SER 337 HB2 0.11 0.21 0.10 -0.04 3.95 4.33 2rjeA1 SER 337 HB3 0.12 0.06 0.26 -0.04 3.93 4.33 2rjeA1 HIS 338 H 0.08 -0.09 -0.21 -0.55 8.41 7.64 2rjeA1 HIS 338 HA 0.08 0.26 0.79 -0.75 4.63 5.00 2rjeA1 HIS 338 HB2 0.09 -0.05 -0.01 -0.04 3.26 3.25 2rjeA1 HIS 338 HB3 0.07 -0.00 0.08 -0.04 3.20 3.30 2rjeA1 HIS 338 HD2 0.06 0.11 -0.14 -0.04 6.97 6.95 2rjeA1 HIS 338 HE1 0.07 -0.06 -0.02 -0.04 7.75 7.70 2rjeA1 SER 339 H 0.15 -0.08 -0.05 -0.55 8.46 7.92 2rjeA1 SER 339 HA 0.11 0.25 0.87 -0.75 4.49 4.97 2rjeA1 SER 339 HB2 0.09 0.08 0.09 -0.04 3.95 4.17 2rjeA1 SER 339 HB3 0.11 -0.04 0.01 -0.04 3.93 3.97 2rjeA1 PRO 340 HA 0.09 0.08 0.39 -0.51 4.44 4.49 2rjeA1 PRO 340 HB2 0.08 0.09 0.04 -0.04 2.28 2.46 2rjeA1 PRO 340 HB3 0.07 -0.01 0.11 -0.04 2.02 2.14 2rjeA1 PRO 340 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 2rjeA1 PRO 340 HG3 0.07 0.01 0.09 -0.04 2.03 2.16 2rjeA1 PRO 340 HD2 0.08 0.03 0.23 -0.04 3.68 3.98 2rjeA1 PRO 340 HD3 0.08 0.16 0.18 -0.04 3.65 4.02 2rjeA1 PRO 341 HA 0.14 0.50 0.45 -0.51 4.44 5.02 2rjeA1 PRO 341 HB2 0.14 0.10 -0.01 -0.04 2.28 2.47 2rjeA1 PRO 341 HB3 0.15 -0.01 0.07 -0.04 2.02 2.19 2rjeA1 PRO 341 HG2 0.10 -0.04 -0.05 -0.04 2.03 1.99 2rjeA1 PRO 341 HG3 0.10 0.02 0.03 -0.04 2.03 2.13 2rjeA1 PRO 341 HD2 0.09 -0.01 0.16 -0.04 3.68 3.88 2rjeA1 PRO 341 HD3 0.10 0.21 0.15 -0.04 3.65 4.07 2rjeA1 PRO 342 HA 0.16 0.02 0.52 -0.51 4.44 4.63 2rjeA1 PRO 342 HB2 0.16 0.01 0.00 -0.04 2.28 2.41 2rjeA1 PRO 342 HB3 0.17 0.13 0.10 -0.04 2.02 2.38 2rjeA1 PRO 342 HG2 0.23 -0.00 0.07 -0.04 2.03 2.28 2rjeA1 PRO 342 HG3 0.44 0.00 -0.19 -0.04 2.03 2.24 2rjeA1 PRO 342 HD2 0.20 0.04 0.12 -0.04 3.68 3.99 2rjeA1 PRO 342 HD3 0.20 0.29 0.07 -0.04 3.65 4.17 2rjeA1 LEU 343 H 0.18 0.12 0.18 -0.55 8.37 8.31 2rjeA1 LEU 343 HA 0.18 0.01 0.29 -0.75 4.35 4.07 2rjeA1 LEU 343 HB2 0.28 0.01 0.13 -0.04 1.64 2.02 2rjeA1 LEU 343 HB3 0.37 -0.03 -0.02 -0.04 1.64 1.92 2rjeA1 LEU 343 HG 0.14 0.10 0.06 -0.04 1.64 1.89 2rjeA1 LEU 343 HD13 0.09 -0.01 0.01 -0.04 0.93 0.97 2rjeA1 LEU 343 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.94 2rjeA1 GLY 344 H 0.13 0.12 0.11 -0.55 8.43 8.25 2rjeA1 GLY 344 HA2 -0.12 -0.04 0.33 -0.51 4.01 3.66 2rjeA1 GLY 344 HA3 -0.60 0.11 0.52 -0.51 4.01 3.53 2rjeA1 PHE 345 H 0.08 0.50 -0.35 -0.55 8.34 8.02 2rjeA1 PHE 345 HA -0.39 0.08 0.83 -0.75 4.62 4.39 2rjeA1 PHE 345 HB2 -0.32 0.13 0.03 -0.04 3.15 2.95 2rjeA1 PHE 345 HB3 -0.74 -0.05 -0.09 -0.04 3.06 2.14 2rjeA1 PHE 345 HD2 -0.78 0.05 -0.22 -0.04 7.28 6.28 2rjeA1 PHE 345 HE2 -0.54 0.13 -0.18 -0.04 7.38 6.74 2rjeA1 PHE 345 HZ -1.21 0.03 -0.20 -0.04 7.32 5.89 2rjeA1 GLN 346 H -0.16 0.21 0.08 -0.55 8.47 8.05 2rjeA1 GLN 346 HA 0.01 0.18 0.84 -0.75 4.36 4.64 2rjeA1 GLN 346 HB2 -0.07 -0.02 -0.01 -0.04 2.15 2.01 2rjeA1 GLN 346 HB3 -0.02 0.09 0.01 -0.04 2.02 2.06 2rjeA1 GLN 346 HG2 -0.04 -0.08 -0.36 -0.04 2.40 1.88 2rjeA1 GLN 346 HG3 -0.02 -0.01 -0.08 -0.04 2.39 2.24 2rjeA1 GLN 346 HE21 0.05 0.02 -0.07 -0.04 6.97 6.93 2rjeA1 GLN 346 HE22 0.04 -0.11 -0.14 -0.04 7.69 7.44 2rjeA1 VAL 347 H 0.02 0.13 0.05 -0.55 8.24 7.89 2rjeA1 VAL 347 HA 0.01 0.07 0.30 -0.75 4.13 3.75 2rjeA1 VAL 347 HB 0.00 -0.02 0.05 -0.04 2.12 2.11 2rjeA1 VAL 347 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.84 2rjeA1 VAL 347 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 2rjeA1 GLY 348 H -0.00 0.78 0.36 -0.55 8.43 9.03 2rjeA1 GLY 348 HA2 0.01 -0.03 0.42 -0.51 4.01 3.90 2rjeA1 GLY 348 HA3 -0.01 0.14 0.70 -0.51 4.01 4.33 2rjeA1 MET 349 H -0.05 0.40 -0.32 -0.55 8.47 7.95 2rjeA1 MET 349 HA -0.05 0.18 0.73 -0.75 4.52 4.62 2rjeA1 MET 349 HB2 -0.14 0.05 0.14 -0.04 2.15 2.15 2rjeA1 MET 349 HB3 -0.18 -0.06 -0.01 -0.04 2.03 1.74 2rjeA1 MET 349 HG2 -0.12 -0.00 -0.11 -0.04 2.63 2.36 2rjeA1 MET 349 HG3 -0.09 0.04 -0.05 -0.04 2.56 2.41 2rjeA1 MET 349 HE3 -0.12 -0.01 -0.03 -0.04 2.10 1.90 2rjeA1 LYS 350 H -0.07 0.41 0.45 -0.55 8.42 8.65 2rjeA1 LYS 350 HA 0.09 0.27 1.03 -0.75 4.32 4.95 2rjeA1 LYS 350 HB2 0.05 -0.08 0.04 -0.04 1.87 1.84 2rjeA1 LYS 350 HB3 0.39 -0.02 0.17 -0.04 1.79 2.30 2rjeA1 LYS 350 HG2 0.16 0.08 -0.20 -0.04 1.46 1.46 2rjeA1 LYS 350 HG3 0.11 0.07 -0.07 -0.04 1.46 1.53 2rjeA1 LYS 350 HD2 0.58 -0.10 -0.07 -0.04 1.69 2.05 2rjeA1 LYS 350 HD3 0.50 0.01 -0.07 -0.04 1.68 2.08 2rjeA1 LYS 350 HE2 0.04 0.11 -0.04 -0.04 2.99 3.06 2rjeA1 LYS 350 HE3 -0.17 -0.03 -0.07 -0.04 2.99 2.67 2rjeA1 LEU 351 H 0.18 0.71 0.39 -0.55 8.37 9.10 2rjeA1 LEU 351 HA -0.09 -0.11 0.61 -0.75 4.35 4.01 2rjeA1 LEU 351 HB2 0.24 0.21 0.13 -0.04 1.64 2.18 2rjeA1 LEU 351 HB3 0.14 0.04 -0.20 -0.04 1.64 1.58 2rjeA1 LEU 351 HG 0.09 -0.03 -0.49 -0.04 1.64 1.17 2rjeA1 LEU 351 HD13 0.28 0.01 -0.19 -0.04 0.93 0.98 2rjeA1 LEU 351 HD23 0.04 0.01 -0.42 -0.04 0.89 0.49 2rjeA1 GLU 352 H 0.07 0.75 0.20 -0.55 8.60 9.08 2rjeA1 GLU 352 HA 0.27 0.37 0.99 -0.75 4.29 5.16 2rjeA1 GLU 352 HB2 0.18 0.03 -0.06 -0.04 2.09 2.20 2rjeA1 GLU 352 HB3 0.27 0.02 -0.11 -0.04 1.99 2.13 2rjeA1 GLU 352 HG2 0.70 0.08 -0.17 -0.04 2.34 2.91 2rjeA1 GLU 352 HG3 0.21 -0.10 -0.32 -0.04 2.34 2.10 2rjeA1 ALA 353 H 0.16 0.54 0.24 -0.55 8.40 8.79 2rjeA1 ALA 353 HA 0.13 0.29 1.07 -0.75 4.34 5.08 2rjeA1 ALA 353 HB3 -0.02 0.01 -0.19 -0.04 1.41 1.16 2rjeA1 VAL 354 H 0.23 0.74 0.29 -0.55 8.24 8.95 2rjeA1 VAL 354 HA 0.16 0.21 0.75 -0.75 4.13 4.50 2rjeA1 VAL 354 HB 0.28 -0.06 0.16 -0.04 2.12 2.46 2rjeA1 VAL 354 HG13 0.08 0.00 -0.25 -0.04 0.97 0.76 2rjeA1 VAL 354 HG23 0.16 0.01 -0.03 -0.04 0.95 1.06 2rjeA1 ASP 355 H -0.00 0.65 0.24 -0.55 8.40 8.75 2rjeA1 ASP 355 HA -0.28 0.12 0.73 -0.75 4.63 4.44 2rjeA1 ASP 355 HB2 -0.74 0.04 0.06 -0.04 2.71 2.02 2rjeA1 ASP 355 HB3 -0.33 0.16 0.19 -0.04 2.70 2.68 2rjeA1 ARG 356 H -0.03 0.34 0.05 -0.55 8.46 8.26 2rjeA1 ARG 356 HA -0.26 0.05 0.14 -0.75 4.34 3.51 2rjeA1 ARG 356 HB2 -0.40 0.07 0.07 -0.04 1.90 1.60 2rjeA1 ARG 356 HB3 -0.44 -0.01 0.04 -0.04 1.80 1.35 2rjeA1 ARG 356 HG2 -1.33 -0.05 -0.02 -0.04 1.67 0.23 2rjeA1 ARG 356 HG3 -0.64 0.14 -0.03 -0.04 1.67 1.10 2rjeA1 ARG 356 HD2 -1.47 -0.02 -0.01 -0.04 3.22 1.67 2rjeA1 ARG 356 HD3 -1.68 0.06 -0.00 -0.04 3.22 1.56 2rjeA1 MET 357 H -0.12 0.03 -0.44 -0.55 8.47 7.40 2rjeA1 MET 357 HA -0.08 0.18 0.79 -0.75 4.52 4.66 2rjeA1 MET 357 HB2 0.03 -0.04 -0.03 -0.04 2.15 2.07 2rjeA1 MET 357 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.01 2rjeA1 MET 357 HG2 -0.06 0.02 0.00 -0.04 2.63 2.55 2rjeA1 MET 357 HG3 -0.05 -0.02 -0.09 -0.04 2.56 2.36 2rjeA1 MET 357 HE3 -0.10 0.03 0.04 -0.04 2.10 2.02 2rjeA1 ASN 358 H -0.16 0.52 -0.39 -0.55 8.53 7.96 2rjeA1 ASN 358 HA -0.10 0.11 0.62 -0.75 4.76 4.64 2rjeA1 ASN 358 HB2 -0.29 -0.03 0.14 -0.04 2.88 2.66 2rjeA1 ASN 358 HB3 -0.17 -0.05 0.15 -0.04 2.79 2.69 2rjeA1 ASN 358 HD21 -0.03 0.02 -0.15 -0.04 7.03 6.82 2rjeA1 ASN 358 HD22 -0.27 -0.08 -0.22 -0.04 7.74 7.13 2rjeA1 PRO 359 HA -0.05 0.19 0.12 -0.51 4.44 4.20 2rjeA1 PRO 359 HB2 -0.02 -0.01 -0.05 -0.04 2.28 2.16 2rjeA1 PRO 359 HB3 -0.05 0.02 -0.02 -0.04 2.02 1.93 2rjeA1 PRO 359 HG2 -0.07 -0.01 -0.04 -0.04 2.03 1.87 2rjeA1 PRO 359 HG3 -0.09 0.21 -0.06 -0.04 2.03 2.05 2rjeA1 PRO 359 HD2 -0.06 0.04 0.00 -0.04 3.68 3.62 2rjeA1 PRO 359 HD3 -0.08 0.20 -0.36 -0.04 3.65 3.38 2rjeA1 SER 360 H -0.05 0.06 -0.40 -0.55 8.46 7.53 2rjeA1 SER 360 HA 0.00 0.11 0.62 -0.75 4.49 4.47 2rjeA1 SER 360 HB2 -0.01 0.00 0.09 -0.04 3.95 3.98 2rjeA1 SER 360 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 2rjeA1 LEU 361 H -0.06 0.54 -0.03 -0.55 8.37 8.28 2rjeA1 LEU 361 HA -0.01 0.14 0.83 -0.75 4.35 4.55 2rjeA1 LEU 361 HB2 -0.17 0.02 0.17 -0.04 1.64 1.62 2rjeA1 LEU 361 HB3 -0.11 -0.01 -0.03 -0.04 1.64 1.45 2rjeA1 LEU 361 HG -0.12 -0.03 -0.03 -0.04 1.64 1.43 2rjeA1 LEU 361 HD13 -0.25 -0.01 -0.00 -0.04 0.93 0.63 2rjeA1 LEU 361 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 2rjeA1 VAL 362 H 0.06 0.27 0.15 -0.55 8.24 8.18 2rjeA1 VAL 362 HA 0.15 0.21 0.69 -0.75 4.13 4.43 2rjeA1 VAL 362 HB 0.21 0.06 0.08 -0.04 2.12 2.43 2rjeA1 VAL 362 HG13 0.24 -0.02 -0.30 -0.04 0.97 0.84 2rjeA1 VAL 362 HG23 0.23 0.02 -0.18 -0.04 0.95 0.98 2rjeA1 CYS 363 H 0.20 0.63 0.21 -0.55 8.50 8.98 2rjeA1 CYS 363 HA 0.02 0.22 0.85 -0.75 4.58 4.91 2rjeA1 CYS 363 HB2 0.43 0.01 -0.12 -0.04 2.97 3.26 2rjeA1 CYS 363 HB3 0.15 0.09 -0.02 -0.04 2.97 3.14 2rjeA1 VAL 364 H -0.15 0.54 0.22 -0.55 8.24 8.30 2rjeA1 VAL 364 HA 0.16 0.05 0.64 -0.75 4.13 4.22 2rjeA1 VAL 364 HB -0.45 0.01 0.15 -0.04 2.12 1.79 2rjeA1 VAL 364 HG13 -0.27 -0.02 -0.06 -0.04 0.97 0.58 2rjeA1 VAL 364 HG23 -1.38 0.00 -0.02 -0.04 0.95 -0.48 2rjeA1 ALA 365 H 0.34 0.51 0.48 -0.55 8.40 9.19 2rjeA1 ALA 365 HA -0.10 0.12 1.03 -0.75 4.34 4.64 2rjeA1 ALA 365 HB3 -0.30 -0.02 -0.21 -0.04 1.41 0.84 2rjeA1 SER 366 H -0.06 0.51 0.37 -0.55 8.46 8.74 2rjeA1 SER 366 HA 0.07 0.28 0.95 -0.75 4.49 5.04 2rjeA1 SER 366 HB2 0.15 -0.09 -0.04 -0.04 3.95 3.92 2rjeA1 SER 366 HB3 0.08 0.12 -0.12 -0.04 3.93 3.97 2rjeA1 VAL 367 H 0.00 0.76 0.24 -0.55 8.24 8.70 2rjeA1 VAL 367 HA 0.02 0.31 0.91 -0.75 4.13 4.62 2rjeA1 VAL 367 HB -0.03 0.07 0.17 -0.04 2.12 2.29 2rjeA1 VAL 367 HG13 0.04 -0.04 -0.28 -0.04 0.97 0.65 2rjeA1 VAL 367 HG23 -0.08 -0.00 -0.12 -0.04 0.95 0.71 2rjeA1 THR 368 H -0.05 0.55 0.27 -0.55 8.28 8.50 2rjeA1 THR 368 HA -0.00 0.16 0.97 -0.75 4.39 4.77 2rjeA1 THR 368 HB -0.06 0.01 0.08 -0.04 4.32 4.31 2rjeA1 THR 368 HG23 -0.04 0.01 -0.22 -0.04 1.22 0.93 2rjeA1 ASP 369 H -0.02 0.20 0.18 -0.55 8.40 8.21 2rjeA1 ASP 369 HA 0.16 0.16 0.59 -0.75 4.63 4.79 2rjeA1 ASP 369 HB2 0.08 0.04 -0.31 -0.04 2.71 2.48 2rjeA1 ASP 369 HB3 -0.21 -0.08 -0.08 -0.04 2.70 2.29 2rjeA1 VAL 370 H 0.32 0.34 0.13 -0.55 8.24 8.49 2rjeA1 VAL 370 HA 0.40 0.22 0.89 -0.75 4.13 4.89 2rjeA1 VAL 370 HB 0.18 -0.05 0.10 -0.04 2.12 2.31 2rjeA1 VAL 370 HG13 0.22 0.03 -0.08 -0.04 0.97 1.09 2rjeA1 VAL 370 HG23 0.15 -0.02 -0.26 -0.04 0.95 0.79 2rjeA1 VAL 371 H 0.46 0.80 0.14 -0.55 8.24 9.10 2rjeA1 VAL 371 HA 0.31 0.11 0.82 -0.75 4.13 4.62 2rjeA1 VAL 371 HB 0.18 -0.01 -0.02 -0.04 2.12 2.23 2rjeA1 VAL 371 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.92 2rjeA1 VAL 371 HG23 0.57 -0.01 -0.29 -0.04 0.95 1.18 2rjeA1 ASP 372 H 0.19 0.15 0.11 -0.55 8.40 8.30 2rjeA1 ASP 372 HA 0.14 0.20 0.27 -0.75 4.63 4.48 2rjeA1 ASP 372 HB2 0.09 0.12 -0.09 -0.04 2.71 2.80 2rjeA1 ASP 372 HB3 0.10 0.02 0.20 -0.04 2.70 2.98 2rjeA1 SER 373 H 0.09 0.06 0.20 -0.55 8.46 8.27 2rjeA1 SER 373 HA 0.12 0.21 0.43 -0.75 4.49 4.50 2rjeA1 SER 373 HB2 0.07 -0.03 0.17 -0.04 3.95 4.12 2rjeA1 SER 373 HB3 0.08 -0.00 0.08 -0.04 3.93 4.05 2rjeA1 ARG 374 H 0.17 0.52 -0.29 -0.55 8.46 8.31 2rjeA1 ARG 374 HA -0.02 0.25 1.02 -0.75 4.34 4.83 2rjeA1 ARG 374 HB2 0.20 0.01 -0.01 -0.04 1.90 2.05 2rjeA1 ARG 374 HB3 0.25 0.01 0.03 -0.04 1.80 2.06 2rjeA1 ARG 374 HG2 0.00 0.03 -0.28 -0.04 1.67 1.38 2rjeA1 ARG 374 HG3 0.03 -0.10 -0.15 -0.04 1.67 1.41 2rjeA1 ARG 374 HD2 0.06 0.01 -0.20 -0.04 3.22 3.05 2rjeA1 ARG 374 HD3 -0.02 -0.03 -0.10 -0.04 3.22 3.03 2rjeA1 PHE 375 H -0.45 0.62 0.42 -0.55 8.34 8.38 2rjeA1 PHE 375 HA 0.19 0.15 0.86 -0.75 4.62 5.07 2rjeA1 PHE 375 HB2 -0.03 0.00 0.11 -0.04 3.15 3.20 2rjeA1 PHE 375 HB3 0.04 0.06 -0.05 -0.04 3.06 3.08 2rjeA1 PHE 375 HD2 -0.19 0.03 -0.30 -0.04 7.28 6.79 2rjeA1 PHE 375 HE2 -0.63 -0.03 -0.24 -0.04 7.38 6.44 2rjeA1 PHE 375 HZ -0.83 0.06 -0.36 -0.04 7.32 6.15 2rjeA1 LEU 376 H -0.17 0.55 0.31 -0.55 8.37 8.51 2rjeA1 LEU 376 HA -0.80 0.21 0.80 -0.75 4.35 3.80 2rjeA1 LEU 376 HB2 -2.31 0.04 -0.13 -0.04 1.64 -0.79 2rjeA1 LEU 376 HB3 -0.58 -0.14 0.07 -0.04 1.64 0.95 2rjeA1 LEU 376 HG -0.37 0.00 -0.44 -0.04 1.64 0.79 2rjeA1 LEU 376 HD13 -0.90 0.02 -0.35 -0.04 0.93 -0.34 2rjeA1 LEU 376 HD23 -0.22 0.00 -0.19 -0.04 0.89 0.45 2rjeA1 VAL 377 H -0.40 0.76 0.33 -0.55 8.24 8.38 2rjeA1 VAL 377 HA -0.15 0.22 0.79 -0.75 4.13 4.24 2rjeA1 VAL 377 HB -0.90 0.06 0.19 -0.04 2.12 1.43 2rjeA1 VAL 377 HG13 -0.59 -0.02 -0.25 -0.04 0.97 0.07 2rjeA1 VAL 377 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 2rjeA1 HIS 378 H -0.13 0.66 0.35 -0.55 8.41 8.75 2rjeA1 HIS 378 HA -0.08 0.11 0.84 -0.75 4.63 4.76 2rjeA1 HIS 378 HB2 -0.06 -0.00 -0.14 -0.04 3.26 3.02 2rjeA1 HIS 378 HB3 -0.05 0.03 -0.00 -0.04 3.20 3.14 2rjeA1 HIS 378 HD2 0.07 -0.04 -0.27 -0.04 6.97 6.68 2rjeA1 HIS 378 HE1 0.19 0.09 -0.20 -0.04 7.75 7.78 2rjeA1 PHE 379 H -0.12 0.16 -0.01 -0.55 8.34 7.81 2rjeA1 PHE 379 HA -0.10 0.20 0.79 -0.75 4.62 4.76 2rjeA1 PHE 379 HB2 -0.13 -0.05 0.08 -0.04 3.15 3.01 2rjeA1 PHE 379 HB3 -0.12 0.06 -0.04 -0.04 3.06 2.93 2rjeA1 PHE 379 HD2 -0.09 -0.02 -0.21 -0.04 7.28 6.93 2rjeA1 PHE 379 HE2 -0.03 0.22 -0.24 -0.04 7.38 7.29 2rjeA1 PHE 379 HZ 0.17 0.25 -0.30 -0.04 7.32 7.40 2rjeA1 ASP 380 H 0.02 0.38 0.21 -0.55 8.40 8.47 2rjeA1 ASP 380 HA 0.14 -0.01 0.19 -0.75 4.63 4.20 2rjeA1 ASP 380 HB2 0.07 0.01 0.08 -0.04 2.71 2.84 2rjeA1 ASP 380 HB3 0.20 0.02 -0.04 -0.04 2.70 2.83 2rjeA1 ASN 381 H 0.21 0.13 0.17 -0.55 8.53 8.50 2rjeA1 ASN 381 HA 0.04 0.00 0.35 -0.75 4.76 4.40 2rjeA1 ASN 381 HB2 -0.19 0.08 0.18 -0.04 2.88 2.91 2rjeA1 ASN 381 HB3 -0.24 0.01 0.19 -0.04 2.79 2.71 2rjeA1 ASN 381 HD21 0.09 -0.07 -0.12 -0.04 7.03 6.88 2rjeA1 ASN 381 HD22 -0.05 0.63 -0.15 -0.04 7.74 8.13 2rjeA1 TRP 382 H 0.26 0.59 -0.25 -0.55 7.97 8.02 2rjeA1 TRP 382 HA 0.08 0.12 0.91 -0.75 4.62 4.98 2rjeA1 TRP 382 HB2 0.06 0.09 0.05 -0.04 3.23 3.38 2rjeA1 TRP 382 HB3 0.15 -0.12 0.15 -0.04 3.23 3.37 2rjeA1 TRP 382 HD1 -0.03 0.12 -0.33 -0.04 7.22 6.94 2rjeA1 TRP 382 HE1 -0.12 0.10 -0.06 -0.04 10.20 10.08 2rjeA1 TRP 382 HE3 0.05 -0.05 0.06 -0.04 7.59 7.61 2rjeA1 TRP 382 HZ2 -0.12 0.04 -0.04 -0.04 7.44 7.28 2rjeA1 TRP 382 HZ3 -0.02 -0.02 0.01 -0.04 7.13 7.07 2rjeA1 TRP 382 HH2 -0.08 -0.01 -0.00 -0.04 7.19 7.06 2rjeA1 ASP 383 H 0.48 0.07 0.13 -0.55 8.40 8.53 2rjeA1 ASP 383 HA 0.27 0.19 0.62 -0.75 4.63 4.96 2rjeA1 ASP 383 HB2 0.18 -0.06 0.19 -0.04 2.71 2.98 2rjeA1 ASP 383 HB3 0.19 0.07 0.12 -0.04 2.70 3.04 2rjeA1 ASP 384 H 0.22 0.17 0.15 -0.55 8.40 8.38 2rjeA1 ASP 384 HA 0.34 0.15 0.41 -0.75 4.63 4.77 2rjeA1 ASP 384 HB2 0.15 0.02 0.09 -0.04 2.71 2.92 2rjeA1 ASP 384 HB3 0.15 0.04 0.09 -0.04 2.70 2.93 2rjeA1 THR 385 H 0.04 0.02 -0.34 -0.55 8.28 7.45 2rjeA1 THR 385 HA -0.15 0.26 0.42 -0.75 4.39 4.16 2rjeA1 THR 385 HB -0.32 0.08 0.13 -0.04 4.32 4.16 2rjeA1 THR 385 HG23 -0.16 0.02 0.08 -0.04 1.22 1.12 2rjeA1 TYR 386 H 0.05 0.11 -0.34 -0.55 8.29 7.57 2rjeA1 TYR 386 HA -0.04 0.15 0.61 -0.75 4.56 4.53 2rjeA1 TYR 386 HB2 -0.03 0.01 -0.03 -0.04 3.06 2.97 2rjeA1 TYR 386 HB3 -0.48 -0.05 0.07 -0.04 2.98 2.48 2rjeA1 TYR 386 HD2 -0.13 0.08 -0.02 -0.04 7.15 7.03 2rjeA1 TYR 386 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 2rjeA1 ASP 387 H 0.19 0.27 -0.34 -0.55 8.40 7.97 2rjeA1 ASP 387 HA 0.13 0.13 0.46 -0.75 4.63 4.60 2rjeA1 ASP 387 HB2 0.08 0.07 0.03 -0.04 2.71 2.86 2rjeA1 ASP 387 HB3 -0.07 -0.02 -0.10 -0.04 2.70 2.48 2rjeA1 TYR 388 H -0.32 0.41 0.34 -0.55 8.29 8.17 2rjeA1 TYR 388 HA 0.03 0.11 0.36 -0.75 4.56 4.31 2rjeA1 TYR 388 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 2rjeA1 TYR 388 HB3 0.03 0.16 0.05 -0.04 2.98 3.18 2rjeA1 TYR 388 HD2 0.06 0.15 -0.26 -0.04 7.15 7.06 2rjeA1 TYR 388 HE2 0.20 -0.03 -0.03 -0.04 6.85 6.96 2rjeA1 TRP 389 H 0.40 0.16 0.15 -0.55 7.97 8.13 2rjeA1 TRP 389 HA -0.06 0.26 0.77 -0.75 4.62 4.84 2rjeA1 TRP 389 HB2 -0.01 -0.04 0.11 -0.04 3.23 3.26 2rjeA1 TRP 389 HB3 -0.04 0.02 -0.07 -0.04 3.23 3.09 2rjeA1 TRP 389 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.16 2rjeA1 TRP 389 HE1 -0.00 0.43 0.01 -0.04 10.20 10.59 2rjeA1 TRP 389 HE3 0.01 0.02 -0.36 -0.04 7.59 7.22 2rjeA1 TRP 389 HZ2 0.19 0.08 -0.12 -0.04 7.44 7.55 2rjeA1 TRP 389 HZ3 0.18 0.01 -0.39 -0.04 7.13 6.89 2rjeA1 TRP 389 HH2 0.34 -0.02 -0.26 -0.04 7.19 7.22 2rjeA1 CYS 390 H -0.32 0.66 0.44 -0.55 8.50 8.74 2rjeA1 CYS 390 HA -0.05 0.09 0.54 -0.75 4.58 4.42 2rjeA1 CYS 390 HB2 -0.06 -0.15 0.25 -0.04 2.97 2.97 2rjeA1 CYS 390 HB3 0.14 0.11 -0.11 -0.04 2.97 3.06 2rjeA1 ASP 391 H -0.19 0.09 0.24 -0.55 8.40 7.99 2rjeA1 ASP 391 HA -0.42 0.30 0.95 -0.75 4.63 4.71 2rjeA1 ASP 391 HB2 -0.04 0.20 0.26 -0.04 2.71 3.09 2rjeA1 ASP 391 HB3 -0.08 -0.01 -0.05 -0.04 2.70 2.52 2rjeA1 PRO 392 HA -0.18 0.09 0.36 -0.51 4.44 4.20 2rjeA1 PRO 392 HB2 0.09 -0.04 0.07 -0.04 2.28 2.36 2rjeA1 PRO 392 HB3 0.17 0.40 0.21 -0.04 2.02 2.76 2rjeA1 PRO 392 HG2 0.11 0.01 0.10 -0.04 2.03 2.21 2rjeA1 PRO 392 HG3 -0.17 0.04 0.04 -0.04 2.03 1.90 2rjeA1 PRO 392 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2rjeA1 PRO 392 HD3 0.02 0.27 0.33 -0.04 3.65 4.23 2rjeA1 SER 393 H -0.00 -0.00 -0.41 -0.55 8.46 7.50 2rjeA1 SER 393 HA 0.06 0.49 0.92 -0.75 4.49 5.20 2rjeA1 SER 393 HB2 0.02 0.01 -0.09 -0.04 3.95 3.85 2rjeA1 SER 393 HB3 0.05 -0.03 -0.10 -0.04 3.93 3.81 2rjeA1 SER 394 H -0.02 0.44 -0.11 -0.55 8.46 8.22 2rjeA1 SER 394 HA -0.09 0.03 0.41 -0.75 4.49 4.09 2rjeA1 SER 394 HB2 -0.00 -0.08 0.20 -0.04 3.95 4.03 2rjeA1 SER 394 HB3 0.05 0.08 0.11 -0.04 3.93 4.13 2rjeA1 PRO 395 HA -0.33 0.22 0.58 -0.51 4.44 4.39 2rjeA1 PRO 395 HB2 -0.59 -0.02 0.09 -0.04 2.28 1.72 2rjeA1 PRO 395 HB3 -0.88 0.08 0.15 -0.04 2.02 1.34 2rjeA1 PRO 395 HG2 -1.35 -0.01 0.02 -0.04 2.03 0.65 2rjeA1 PRO 395 HG3 -0.86 -0.01 0.09 -0.04 2.03 1.21 2rjeA1 PRO 395 HD2 -0.27 -0.00 0.25 -0.04 3.68 3.61 2rjeA1 PRO 395 HD3 -0.40 0.20 0.25 -0.04 3.65 3.65 2rjeA1 TYR 396 H -0.16 0.00 -0.49 -0.55 8.29 7.09 2rjeA1 TYR 396 HA -0.11 0.16 0.61 -0.75 4.56 4.47 2rjeA1 TYR 396 HB2 0.01 0.01 0.01 -0.04 3.06 3.04 2rjeA1 TYR 396 HB3 0.04 0.02 0.13 -0.04 2.98 3.13 2rjeA1 TYR 396 HD2 -0.11 0.02 -0.02 -0.04 7.15 7.00 2rjeA1 TYR 396 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 2rjeA1 ILE 397 H -0.20 0.37 -0.21 -0.55 8.25 7.66 2rjeA1 ILE 397 HA -0.06 0.23 1.12 -0.75 4.18 4.72 2rjeA1 ILE 397 HB 0.34 -0.01 -0.02 -0.04 1.89 2.15 2rjeA1 ILE 397 HG12 0.11 0.07 0.00 -0.04 1.49 1.64 2rjeA1 ILE 397 HG13 0.43 0.05 -0.29 -0.04 1.21 1.35 2rjeA1 ILE 397 HG23 0.23 -0.04 -0.23 -0.04 0.93 0.85 2rjeA1 ILE 397 HD13 0.32 -0.01 -0.13 -0.04 0.88 1.02 2rjeA1 HIS 398 H -0.08 0.55 0.33 -0.55 8.41 8.67 2rjeA1 HIS 398 HA -0.79 0.19 0.71 -0.75 4.63 3.97 2rjeA1 HIS 398 HB2 -0.46 -0.10 -0.10 -0.04 3.26 2.55 2rjeA1 HIS 398 HB3 -0.82 -0.02 -0.00 -0.04 3.20 2.31 2rjeA1 HIS 398 HD2 -0.68 -0.07 -0.35 -0.04 6.97 5.82 2rjeA1 HIS 398 HE1 -0.50 -0.01 -0.07 -0.04 7.75 7.12 2rjeA1 PRO 399 HA -0.32 0.10 0.60 -0.51 4.44 4.31 2rjeA1 PRO 399 HB2 -0.17 0.15 -0.04 -0.04 2.28 2.17 2rjeA1 PRO 399 HB3 -0.22 0.10 0.08 -0.04 2.02 1.94 2rjeA1 PRO 399 HG2 -0.11 -0.02 0.04 -0.04 2.03 1.90 2rjeA1 PRO 399 HG3 -0.31 0.10 0.10 -0.04 2.03 1.88 2rjeA1 PRO 399 HD2 -0.33 0.07 0.20 -0.04 3.68 3.58 2rjeA1 PRO 399 HD3 -1.27 0.23 0.16 -0.04 3.65 2.73 2rjeA1 VAL 400 H -0.30 0.23 0.21 -0.55 8.24 7.84 2rjeA1 VAL 400 HA -0.64 -0.02 0.49 -0.75 4.13 3.21 2rjeA1 VAL 400 HB -0.50 0.04 0.14 -0.04 2.12 1.76 2rjeA1 VAL 400 HG13 -1.12 -0.01 -0.13 -0.04 0.97 -0.34 2rjeA1 VAL 400 HG23 -1.33 0.05 -0.06 -0.04 0.95 -0.44 2rjeA1 GLY 401 H 0.00 0.10 0.15 -0.55 8.43 8.14 2rjeA1 GLY 401 HA2 0.11 -0.04 0.31 -0.51 4.01 3.88 2rjeA1 GLY 401 HA3 -0.02 0.23 0.56 -0.51 4.01 4.27 2rjeA1 TRP 402 H 0.19 0.57 -0.21 -0.55 7.97 7.97 2rjeA1 TRP 402 HA -0.08 0.08 0.38 -0.75 4.62 4.25 2rjeA1 TRP 402 HB2 -0.13 0.12 0.04 -0.04 3.23 3.23 2rjeA1 TRP 402 HB3 -0.08 -0.05 0.01 -0.04 3.23 3.07 2rjeA1 TRP 402 HD1 -0.10 -0.00 -0.00 -0.04 7.22 7.07 2rjeA1 TRP 402 HE1 -0.11 0.02 -0.04 -0.04 10.20 10.02 2rjeA1 TRP 402 HE3 -0.16 -0.10 -0.27 -0.04 7.59 7.02 2rjeA1 TRP 402 HZ2 -0.20 0.01 -0.07 -0.04 7.44 7.14 2rjeA1 TRP 402 HZ3 -0.13 0.02 -0.15 -0.04 7.13 6.82 2rjeA1 TRP 402 HH2 -0.14 0.02 -0.09 -0.04 7.19 6.94 2rjeA1 CYS 403 H 0.34 0.06 -0.15 -0.55 8.50 8.21 2rjeA1 CYS 403 HA -0.21 0.09 0.26 -0.75 4.58 3.97 2rjeA1 CYS 403 HB2 0.21 -0.17 -0.03 -0.04 2.97 2.93 2rjeA1 CYS 403 HB3 0.08 0.43 -0.24 -0.04 2.97 3.19 2rjeA1 GLN 404 H 0.09 -0.05 -0.32 -0.55 8.47 7.63 2rjeA1 GLN 404 HA -0.01 0.10 0.38 -0.75 4.36 4.08 2rjeA1 GLN 404 HB2 0.10 -0.08 0.08 -0.04 2.15 2.22 2rjeA1 GLN 404 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 2rjeA1 GLN 404 HG2 0.00 0.05 -0.14 -0.04 2.40 2.27 2rjeA1 GLN 404 HG3 0.02 0.02 0.03 -0.04 2.39 2.43 2rjeA1 GLN 404 HE21 0.03 -0.04 0.00 -0.04 6.97 6.93 2rjeA1 GLN 404 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2rjeA1 LYS 405 H -0.08 0.56 -0.05 -0.55 8.42 8.29 2rjeA1 LYS 405 HA -0.10 -0.01 0.46 -0.75 4.32 3.92 2rjeA1 LYS 405 HB2 -0.08 -0.04 0.11 -0.04 1.87 1.81 2rjeA1 LYS 405 HB3 -0.25 0.13 0.16 -0.04 1.79 1.78 2rjeA1 LYS 405 HG2 -0.17 0.03 -0.18 -0.04 1.46 1.10 2rjeA1 LYS 405 HG3 -0.08 -0.06 0.04 -0.04 1.46 1.31 2rjeA1 LYS 405 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 2rjeA1 LYS 405 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2rjeA1 LYS 405 HE2 -0.38 0.07 -0.02 -0.04 2.99 2.62 2rjeA1 LYS 405 HE3 -0.18 -0.01 -0.08 -0.04 2.99 2.69 2rjeA1 GLN 406 H -0.45 0.46 -0.25 -0.55 8.47 7.69 2rjeA1 GLN 406 HA -0.35 0.04 0.35 -0.75 4.36 3.65 2rjeA1 GLN 406 HB2 -0.86 -0.00 0.07 -0.04 2.15 1.32 2rjeA1 GLN 406 HB3 -0.61 -0.04 0.06 -0.04 2.02 1.38 2rjeA1 GLN 406 HG2 -1.05 -0.04 -0.03 -0.04 2.40 1.24 2rjeA1 GLN 406 HG3 -3.04 -0.05 -0.09 -0.04 2.39 -0.83 2rjeA1 GLN 406 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.79 2rjeA1 GLN 406 HE22 -0.38 -0.01 -0.05 -0.04 7.69 7.20 2rjeA1 GLY 407 H -0.16 0.36 -0.52 -0.55 8.43 7.56 2rjeA1 GLY 407 HA2 -0.08 -0.01 0.29 -0.51 4.01 3.70 2rjeA1 GLY 407 HA3 -0.10 -0.01 0.56 -0.51 4.01 3.95 2rjeA1 LYS 408 H -0.16 0.55 -0.06 -0.55 8.42 8.19 2rjeA1 LYS 408 HA -0.06 0.18 0.76 -0.75 4.32 4.45 2rjeA1 LYS 408 HB2 -0.15 -0.13 -0.01 -0.04 1.87 1.54 2rjeA1 LYS 408 HB3 -0.00 0.07 -0.02 -0.04 1.79 1.80 2rjeA1 LYS 408 HG2 -0.08 0.01 -0.08 -0.04 1.46 1.27 2rjeA1 LYS 408 HG3 -0.24 0.11 -0.29 -0.04 1.46 1.00 2rjeA1 LYS 408 HD2 -0.72 -0.05 -0.08 -0.04 1.69 0.80 2rjeA1 LYS 408 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.62 2rjeA1 LYS 408 HE2 0.15 -0.02 -0.05 -0.04 2.99 3.03 2rjeA1 LYS 408 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 2rjeA1 PRO 409 HA 0.01 0.03 0.49 -0.51 4.44 4.46 2rjeA1 PRO 409 HB2 -0.00 0.03 -0.07 -0.04 2.28 2.20 2rjeA1 PRO 409 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 2rjeA1 PRO 409 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2rjeA1 PRO 409 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2rjeA1 PRO 409 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2rjeA1 PRO 409 HD3 -0.02 0.20 0.19 -0.04 3.65 3.99 2rjeA1 LEU 410 H 0.01 0.15 0.15 -0.55 8.37 8.14 2rjeA1 LEU 410 HA 0.05 0.28 0.87 -0.75 4.35 4.79 2rjeA1 LEU 410 HB2 0.11 -0.09 -0.01 -0.04 1.64 1.61 2rjeA1 LEU 410 HB3 -0.02 -0.00 0.09 -0.04 1.64 1.66 2rjeA1 LEU 410 HG -0.30 0.07 -0.43 -0.04 1.64 0.95 2rjeA1 LEU 410 HD13 0.17 0.04 -0.21 -0.04 0.93 0.89 2rjeA1 LEU 410 HD23 -0.14 -0.04 -0.10 -0.04 0.89 0.57 2rjeA1 THR 411 H -0.02 0.79 0.28 -0.55 8.28 8.78 2rjeA1 THR 411 HA -0.09 0.12 0.65 -0.75 4.39 4.32 2rjeA1 THR 411 HB -0.04 -0.07 -0.01 -0.04 4.32 4.16 2rjeA1 THR 411 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 2rjeA1 PRO 412 HA -1.05 0.00 0.42 -0.51 4.44 3.31 2rjeA1 PRO 412 HB2 -0.58 0.08 0.06 -0.04 2.28 1.80 2rjeA1 PRO 412 HB3 -1.20 -0.04 0.08 -0.04 2.02 0.82 2rjeA1 PRO 412 HG2 -0.12 -0.02 0.03 -0.04 2.03 1.87 2rjeA1 PRO 412 HG3 -0.18 0.17 0.09 -0.04 2.03 2.08 2rjeA1 PRO 412 HD2 -0.10 0.02 0.14 -0.04 3.68 3.70 2rjeA1 PRO 412 HD3 -0.15 0.30 0.32 -0.04 3.65 4.08 2rjeA1 PRO 413 HA -0.02 0.18 0.43 -0.51 4.44 4.52 2rjeA1 PRO 413 HB2 0.00 0.00 -0.09 -0.04 2.28 2.16 2rjeA1 PRO 413 HB3 -0.02 0.05 -0.11 -0.04 2.02 1.90 2rjeA1 PRO 413 HG2 -0.66 0.02 0.02 -0.04 2.03 1.37 2rjeA1 PRO 413 HG3 -0.42 0.03 0.06 -0.04 2.03 1.66 2rjeA1 PRO 413 HD2 -0.90 0.08 0.14 -0.04 3.68 2.96 2rjeA1 PRO 413 HD3 -1.43 0.04 0.20 -0.04 3.65 2.41 2rjeA1 GLN 414 H -0.45 0.25 0.12 -0.55 8.47 7.85 2rjeA1 GLN 414 HA -0.41 -0.02 0.45 -0.75 4.36 3.63 2rjeA1 GLN 414 HB2 -2.56 -0.01 0.01 -0.04 2.15 -0.44 2rjeA1 GLN 414 HB3 -0.82 0.14 0.04 -0.04 2.02 1.35 2rjeA1 GLN 414 HG2 -0.59 -0.02 -0.02 -0.04 2.40 1.72 2rjeA1 GLN 414 HG3 -1.34 -0.04 0.06 -0.04 2.39 1.03 2rjeA1 GLN 414 HE21 -0.22 -0.04 0.02 -0.04 6.97 6.70 2rjeA1 GLN 414 HE22 -0.38 -0.02 0.02 -0.04 7.69 7.26 2rjeA1 ASP 415 H -0.16 0.09 0.17 -0.55 8.40 7.95 2rjeA1 ASP 415 HA -0.08 -0.03 0.28 -0.75 4.63 4.04 2rjeA1 ASP 415 HB2 -0.14 0.23 -0.31 -0.04 2.71 2.44 2rjeA1 ASP 415 HB3 -0.09 -0.04 0.11 -0.04 2.70 2.63 2rjeA1 TYR 416 H 0.04 0.39 -0.48 -0.55 8.29 7.69 2rjeA1 TYR 416 HA -0.03 0.08 0.43 -0.75 4.56 4.28 2rjeA1 TYR 416 HB2 -0.12 0.12 -0.02 -0.04 3.06 3.00 2rjeA1 TYR 416 HB3 -0.06 -0.11 -0.05 -0.04 2.98 2.73 2rjeA1 TYR 416 HD2 0.04 -0.00 -0.22 -0.04 7.15 6.93 2rjeA1 TYR 416 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.90 2rjeA1 PRO 417 HA -0.09 -0.01 0.41 -0.51 4.44 4.24 2rjeA1 PRO 417 HB2 -0.21 0.00 -0.01 -0.04 2.28 2.02 2rjeA1 PRO 417 HB3 -0.12 -0.02 0.08 -0.04 2.02 1.91 2rjeA1 PRO 417 HG2 -0.26 0.01 0.07 -0.04 2.03 1.81 2rjeA1 PRO 417 HG3 -0.17 0.07 0.10 -0.04 2.03 1.99 2rjeA1 PRO 417 HD2 -1.09 0.05 0.15 -0.04 3.68 2.75 2rjeA1 PRO 417 HD3 -0.34 0.21 0.26 -0.04 3.65 3.74 2rjeA1 ASP 418 H -0.02 0.08 0.15 -0.55 8.40 8.06 2rjeA1 ASP 418 HA 0.02 -0.02 0.36 -0.75 4.63 4.24 2rjeA1 ASP 418 HB2 -0.00 -0.02 -0.04 -0.04 2.71 2.61 2rjeA1 ASP 418 HB3 0.03 0.15 0.02 -0.04 2.70 2.86 2rjeA1 PRO 419 HA 0.24 0.11 0.11 -0.51 4.44 4.39 2rjeA1 PRO 419 HB2 0.02 0.03 -0.03 -0.04 2.28 2.27 2rjeA1 PRO 419 HB3 0.07 0.12 0.04 -0.04 2.02 2.21 2rjeA1 PRO 419 HG2 0.03 -0.06 0.07 -0.04 2.03 2.03 2rjeA1 PRO 419 HG3 0.02 0.04 0.05 -0.04 2.03 2.11 2rjeA1 PRO 419 HD2 0.03 -0.02 0.18 -0.04 3.68 3.82 2rjeA1 PRO 419 HD3 0.04 0.35 0.10 -0.04 3.65 4.10 2rjeA1 ASP 420 H 0.04 0.06 -0.20 -0.55 8.40 7.76 2rjeA1 ASP 420 HA 0.03 0.11 0.43 -0.75 4.63 4.44 2rjeA1 ASP 420 HB2 0.03 -0.04 0.03 -0.04 2.71 2.68 2rjeA1 ASP 420 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 2rjeA1 ASN 421 H 0.07 0.33 -0.37 -0.55 8.53 8.02 2rjeA1 ASN 421 HA 0.04 0.21 0.90 -0.75 4.76 5.16 2rjeA1 ASN 421 HB2 0.05 0.08 0.08 -0.04 2.88 3.05 2rjeA1 ASN 421 HB3 0.03 -0.06 0.16 -0.04 2.79 2.88 2rjeA1 ASN 421 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 2rjeA1 ASN 421 HD22 0.02 0.00 -0.02 -0.04 7.74 7.71 2rjeA1 PHE 422 H 0.15 0.53 -0.25 -0.55 8.34 8.22 2rjeA1 PHE 422 HA -0.08 -0.01 0.41 -0.75 4.62 4.18 2rjeA1 PHE 422 HB2 -0.34 0.05 0.11 -0.04 3.15 2.92 2rjeA1 PHE 422 HB3 -0.25 0.07 0.09 -0.04 3.06 2.93 2rjeA1 PHE 422 HD2 -1.24 0.03 -0.20 -0.04 7.28 5.83 2rjeA1 PHE 422 HE2 -1.72 -0.04 -0.09 -0.04 7.38 5.49 2rjeA1 PHE 422 HZ -1.47 -0.01 -0.06 -0.04 7.32 5.74 2rjeA1 CYS 423 H -0.91 0.21 0.18 -0.55 8.50 7.42 2rjeA1 CYS 423 HA -0.17 0.15 0.81 -0.75 4.58 4.61 2rjeA1 CYS 423 HB2 -0.08 0.23 -0.06 -0.04 2.97 3.01 2rjeA1 CYS 423 HB3 -0.17 0.03 0.15 -0.04 2.97 2.95 2rjeA1 TRP 424 H 0.08 0.23 0.11 -0.55 7.97 7.85 2rjeA1 TRP 424 HA -0.06 0.12 0.48 -0.75 4.62 4.41 2rjeA1 TRP 424 HB2 0.04 -0.01 0.13 -0.04 3.23 3.35 2rjeA1 TRP 424 HB3 0.06 0.06 -0.10 -0.04 3.23 3.20 2rjeA1 TRP 424 HD1 0.13 0.01 0.03 -0.04 7.22 7.36 2rjeA1 TRP 424 HE1 0.13 -0.02 -0.01 -0.04 10.20 10.25 2rjeA1 TRP 424 HE3 0.26 -0.07 0.04 -0.04 7.59 7.78 2rjeA1 TRP 424 HZ2 0.08 0.11 -0.09 -0.04 7.44 7.49 2rjeA1 TRP 424 HZ3 0.34 0.07 -0.03 -0.04 7.13 7.47 2rjeA1 TRP 424 HH2 0.14 0.14 0.16 -0.04 7.19 7.59 2rjeA1 GLU 425 H 0.13 0.11 -0.14 -0.55 8.60 8.15 2rjeA1 GLU 425 HA 0.10 0.10 0.32 -0.75 4.29 4.05 2rjeA1 GLU 425 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 2rjeA1 GLU 425 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 2rjeA1 GLU 425 HG2 0.04 0.06 0.03 -0.04 2.34 2.44 2rjeA1 GLU 425 HG3 0.06 0.05 0.03 -0.04 2.34 2.43 2rjeA1 LYS 426 H -0.02 0.06 -0.21 -0.55 8.42 7.69 2rjeA1 LYS 426 HA 0.02 0.08 0.51 -0.75 4.32 4.18 2rjeA1 LYS 426 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 2rjeA1 LYS 426 HB3 -0.07 0.08 0.10 -0.04 1.79 1.86 2rjeA1 LYS 426 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.39 2rjeA1 LYS 426 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 2rjeA1 LYS 426 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 2rjeA1 LYS 426 HD3 0.08 0.03 -0.06 -0.04 1.68 1.69 2rjeA1 LYS 426 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2rjeA1 LYS 426 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2rjeA1 TYR 427 H -0.04 0.44 -0.10 -0.55 8.29 8.03 2rjeA1 TYR 427 HA 0.03 0.06 0.47 -0.75 4.56 4.36 2rjeA1 TYR 427 HB2 -0.66 0.02 0.11 -0.04 3.06 2.48 2rjeA1 TYR 427 HB3 -0.03 0.01 0.15 -0.04 2.98 3.07 2rjeA1 TYR 427 HD2 0.21 -0.02 -0.02 -0.04 7.15 7.28 2rjeA1 TYR 427 HE2 0.19 0.02 -0.05 -0.04 6.85 6.97 2rjeA1 LEU 428 H 0.23 0.62 -0.07 -0.55 8.37 8.61 2rjeA1 LEU 428 HA 0.02 0.02 0.35 -0.75 4.35 3.99 2rjeA1 LEU 428 HB2 0.11 0.04 0.12 -0.04 1.64 1.87 2rjeA1 LEU 428 HB3 0.05 0.19 -0.01 -0.04 1.64 1.83 2rjeA1 LEU 428 HG 0.53 0.03 0.02 -0.04 1.64 2.17 2rjeA1 LEU 428 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 2rjeA1 LEU 428 HD23 0.13 -0.01 -0.25 -0.04 0.89 0.72 2rjeA1 GLU 429 H 0.05 0.40 -0.12 -0.55 8.60 8.38 2rjeA1 GLU 429 HA 0.01 0.03 0.55 -0.75 4.29 4.12 2rjeA1 GLU 429 HB2 0.02 0.02 0.18 -0.04 2.09 2.27 2rjeA1 GLU 429 HB3 0.02 0.08 0.22 -0.04 1.99 2.27 2rjeA1 GLU 429 HG2 0.01 0.03 -0.17 -0.04 2.34 2.16 2rjeA1 GLU 429 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 2rjeA1 GLU 430 H 0.01 0.61 -0.07 -0.55 8.60 8.60 2rjeA1 GLU 430 HA 0.00 0.03 0.39 -0.75 4.29 3.96 2rjeA1 GLU 430 HB2 0.03 -0.06 0.12 -0.04 2.09 2.14 2rjeA1 GLU 430 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 2rjeA1 GLU 430 HG2 0.04 0.16 0.17 -0.04 2.34 2.67 2rjeA1 GLU 430 HG3 0.07 -0.02 -0.14 -0.04 2.34 2.21 2rjeA1 THR 431 H -0.10 0.33 -0.36 -0.55 8.28 7.60 2rjeA1 THR 431 HA -0.07 0.18 0.99 -0.75 4.39 4.74 2rjeA1 THR 431 HB -0.14 -0.03 0.14 -0.04 4.32 4.25 2rjeA1 THR 431 HG23 -0.43 -0.01 -0.03 -0.04 1.22 0.71 2rjeA1 GLY 432 H -0.03 0.38 -0.19 -0.55 8.43 8.04 2rjeA1 GLY 432 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.84 2rjeA1 GLY 432 HA3 -0.02 -0.04 0.41 -0.51 4.01 3.85 2rjeA1 ALA 433 H -0.03 0.37 -0.08 -0.55 8.40 8.11 2rjeA1 ALA 433 HA -0.02 0.18 0.83 -0.75 4.34 4.57 2rjeA1 ALA 433 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2rjeA1 SER 434 H -0.03 0.24 0.17 -0.55 8.46 8.29 2rjeA1 SER 434 HA -0.04 0.10 0.82 -0.75 4.49 4.61 2rjeA1 SER 434 HB2 -0.06 0.01 0.04 -0.04 3.95 3.89 2rjeA1 SER 434 HB3 -0.07 0.06 0.07 -0.04 3.93 3.95 2rjeA1 ALA 435 H -0.11 0.09 0.13 -0.55 8.40 7.97 2rjeA1 ALA 435 HA -0.20 0.09 0.78 -0.75 4.34 4.26 2rjeA1 ALA 435 HB3 -0.23 -0.01 0.08 -0.04 1.41 1.21 2rjeA1 VAL 436 H -0.20 0.60 0.33 -0.55 8.24 8.41 2rjeA1 VAL 436 HA -0.45 0.15 0.63 -0.75 4.13 3.70 2rjeA1 VAL 436 HB -0.22 -0.09 0.10 -0.04 2.12 1.86 2rjeA1 VAL 436 HG13 -1.70 0.10 -0.15 -0.04 0.97 -0.82 2rjeA1 VAL 436 HG23 -0.42 0.00 -0.06 -0.04 0.95 0.43 2rjeA1 PRO 437 HA -0.26 0.02 0.48 -0.51 4.44 4.17 2rjeA1 PRO 437 HB2 -1.49 -0.11 0.02 -0.04 2.28 0.67 2rjeA1 PRO 437 HB3 -0.20 0.03 0.14 -0.04 2.02 1.95 2rjeA1 PRO 437 HG2 -1.29 -0.00 0.13 -0.04 2.03 0.82 2rjeA1 PRO 437 HG3 -0.25 0.03 0.13 -0.04 2.03 1.90 2rjeA1 PRO 437 HD2 -0.69 0.38 0.35 -0.04 3.68 3.67 2rjeA1 PRO 437 HD3 -0.34 0.19 0.31 -0.04 3.65 3.78 2rjeA1 THR 438 H -0.13 0.11 0.19 -0.55 8.28 7.90 2rjeA1 THR 438 HA 0.10 0.13 0.39 -0.75 4.39 4.26 2rjeA1 THR 438 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 2rjeA1 THR 438 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 2rjeA1 TRP 439 H -0.12 0.00 -0.15 -0.55 7.97 7.15 2rjeA1 TRP 439 HA 0.08 0.11 0.28 -0.75 4.62 4.34 2rjeA1 TRP 439 HB2 0.03 0.04 0.04 -0.04 3.23 3.30 2rjeA1 TRP 439 HB3 0.03 -0.05 0.06 -0.04 3.23 3.24 2rjeA1 TRP 439 HD1 -0.00 -0.04 0.02 -0.04 7.22 7.16 2rjeA1 TRP 439 HE1 -0.03 -0.00 0.01 -0.04 10.20 10.13 2rjeA1 TRP 439 HE3 0.02 0.05 -0.56 -0.04 7.59 7.06 2rjeA1 TRP 439 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 2rjeA1 TRP 439 HZ3 0.01 0.06 -0.22 -0.04 7.13 6.93 2rjeA1 TRP 439 HH2 -0.03 -0.08 -0.19 -0.04 7.19 6.85 2rjeA1 ALA 440 H -0.79 0.29 -0.59 -0.55 8.40 6.76 2rjeA1 ALA 440 HA -0.03 0.03 0.24 -0.75 4.34 3.83 2rjeA1 ALA 440 HB3 -1.12 0.02 -0.00 -0.04 1.41 0.26 2rjeA1 PHE 441 H 0.17 0.27 -0.29 -0.55 8.34 7.94 2rjeA1 PHE 441 HA 0.19 0.15 0.60 -0.75 4.62 4.81 2rjeA1 PHE 441 HB2 0.01 0.05 0.12 -0.04 3.15 3.30 2rjeA1 PHE 441 HB3 0.03 0.06 -0.04 -0.04 3.06 3.07 2rjeA1 PHE 441 HD2 -0.06 0.14 -0.07 -0.04 7.28 7.24 2rjeA1 PHE 441 HE2 -0.11 0.02 -0.27 -0.04 7.38 6.98 2rjeA1 PHE 441 HZ -0.13 -0.05 -0.21 -0.04 7.32 6.89 2rjeA1 LYS 442 H 0.18 0.63 0.22 -0.55 8.42 8.89 2rjeA1 LYS 442 HA 0.15 0.14 0.87 -0.75 4.32 4.73 2rjeA1 LYS 442 HB2 0.10 -0.09 -0.16 -0.04 1.87 1.68 2rjeA1 LYS 442 HB3 0.10 -0.02 -0.03 -0.04 1.79 1.80 2rjeA1 LYS 442 HG2 0.16 0.16 -0.21 -0.04 1.46 1.52 2rjeA1 LYS 442 HG3 0.13 -0.09 -0.09 -0.04 1.46 1.37 2rjeA1 LYS 442 HD2 0.14 -0.09 -0.05 -0.04 1.69 1.65 2rjeA1 LYS 442 HD3 0.19 0.26 -0.49 -0.04 1.68 1.61 2rjeA1 LYS 442 HE2 0.23 0.01 -0.08 -0.04 2.99 3.11 2rjeA1 LYS 442 HE3 0.16 -0.11 -0.04 -0.04 2.99 2.95 2rjeA1 VAL 443 H 0.10 0.11 0.10 -0.55 8.24 7.99 2rjeA1 VAL 443 HA 0.06 0.15 0.69 -0.75 4.13 4.28 2rjeA1 VAL 443 HB 0.08 -0.06 0.13 -0.04 2.12 2.23 2rjeA1 VAL 443 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 2rjeA1 VAL 443 HG23 0.09 0.00 -0.02 -0.04 0.95 0.98 2rjeA1 ARG 444 H 0.00 0.28 0.16 -0.55 8.46 8.35 2rjeA1 ARG 444 HA 0.06 0.05 0.64 -0.75 4.34 4.33 2rjeA1 ARG 444 HB2 -0.04 0.17 0.14 -0.04 1.90 2.13 2rjeA1 ARG 444 HB3 -0.12 -0.07 0.14 -0.04 1.80 1.71 2rjeA1 ARG 444 HG2 0.15 0.27 -0.24 -0.04 1.67 1.82 2rjeA1 ARG 444 HG3 0.06 -0.05 0.02 -0.04 1.67 1.67 2rjeA1 ARG 444 HD2 -0.16 -0.07 0.01 -0.04 3.22 2.97 2rjeA1 ARG 444 HD3 0.06 -0.06 -0.01 -0.04 3.22 3.17 2rjeA1 PRO 445 HA 0.07 0.06 0.47 -0.51 4.44 4.52 2rjeA1 PRO 445 HB2 0.04 0.18 0.02 -0.04 2.28 2.47 2rjeA1 PRO 445 HB3 0.04 -0.04 0.11 -0.04 2.02 2.08 2rjeA1 PRO 445 HG2 0.06 0.01 0.05 -0.04 2.03 2.12 2rjeA1 PRO 445 HG3 0.05 -0.02 0.08 -0.04 2.03 2.10 2rjeA1 PRO 445 HD2 0.07 0.01 0.21 -0.04 3.68 3.93 2rjeA1 PRO 445 HD3 0.06 0.19 0.24 -0.04 3.65 4.11 2rjeA1 PRO 446 HA -0.33 0.14 0.68 -0.51 4.44 4.42 2rjeA1 PRO 446 HB2 -0.17 0.04 0.08 -0.04 2.28 2.19 2rjeA1 PRO 446 HB3 -0.33 -0.02 0.28 -0.04 2.02 1.91 2rjeA1 PRO 446 HG2 -0.10 -0.03 0.12 -0.04 2.03 1.98 2rjeA1 PRO 446 HG3 -0.19 -0.01 0.14 -0.04 2.03 1.93 2rjeA1 PRO 446 HD2 -0.02 0.04 0.23 -0.04 3.68 3.88 2rjeA1 PRO 446 HD3 0.02 0.14 0.22 -0.04 3.65 3.99 2rjeA1 HIS 447 H -0.16 0.33 0.33 -0.55 8.41 8.37 2rjeA1 HIS 447 HA 0.05 0.13 0.53 -0.75 4.63 4.59 2rjeA1 HIS 447 HB2 0.28 -0.07 0.14 -0.04 3.26 3.57 2rjeA1 HIS 447 HB3 0.13 0.01 0.13 -0.04 3.20 3.43 2rjeA1 HIS 447 HD2 0.05 -0.18 -0.21 -0.04 6.97 6.58 2rjeA1 HIS 447 HE1 0.10 0.03 -0.05 -0.04 7.75 7.79 2rjeA1 SER 448 H 0.11 0.13 0.11 -0.55 8.46 8.27 2rjeA1 SER 448 HA 0.00 0.26 0.77 -0.75 4.49 4.77 2rjeA1 SER 448 HB2 -0.09 -0.00 0.05 -0.04 3.95 3.87 2rjeA1 SER 448 HB3 -0.06 -0.05 0.13 -0.04 3.93 3.91 2rjeA1 PHE 449 H 0.68 0.06 -0.10 -0.55 8.34 8.43 2rjeA1 PHE 449 HA -0.02 0.03 0.64 -0.75 4.62 4.52 2rjeA1 PHE 449 HB2 -0.12 0.01 -0.01 -0.04 3.15 3.00 2rjeA1 PHE 449 HB3 -0.09 0.03 -0.08 -0.04 3.06 2.87 2rjeA1 PHE 449 HD2 -0.23 -0.05 -0.04 -0.04 7.28 6.92 2rjeA1 PHE 449 HE2 -0.56 0.06 -0.11 -0.04 7.38 6.73 2rjeA1 PHE 449 HZ -1.83 0.02 -0.26 -0.04 7.32 5.21 2rjeA1 LEU 450 H 0.09 0.13 0.16 -0.55 8.37 8.21 2rjeA1 LEU 450 HA 0.09 0.15 0.78 -0.75 4.35 4.61 2rjeA1 LEU 450 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 2rjeA1 LEU 450 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 2rjeA1 LEU 450 HG 0.01 0.10 -0.12 -0.04 1.64 1.59 2rjeA1 LEU 450 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2rjeA1 LEU 450 HD23 0.02 0.03 -0.16 -0.04 0.89 0.75 2rjeA1 VAL 451 H 0.05 0.11 0.04 -0.55 8.24 7.89 2rjeA1 VAL 451 HA 0.02 0.08 0.26 -0.75 4.13 3.74 2rjeA1 VAL 451 HB 0.02 -0.05 0.08 -0.04 2.12 2.14 2rjeA1 VAL 451 HG13 0.00 0.03 -0.05 -0.04 0.97 0.91 2rjeA1 VAL 451 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 2rjeA1 ASN 452 H 0.03 0.94 0.37 -0.55 8.53 9.33 2rjeA1 ASN 452 HA 0.06 -0.01 0.38 -0.75 4.76 4.44 2rjeA1 ASN 452 HB2 0.04 0.18 0.22 -0.04 2.88 3.28 2rjeA1 ASN 452 HB3 0.05 -0.04 0.16 -0.04 2.79 2.92 2rjeA1 ASN 452 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.88 2rjeA1 ASN 452 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 2rjeA1 MET 453 H 0.07 0.42 -0.32 -0.55 8.47 8.09 2rjeA1 MET 453 HA 0.08 0.17 0.55 -0.75 4.52 4.56 2rjeA1 MET 453 HB2 0.13 0.06 0.15 -0.04 2.15 2.44 2rjeA1 MET 453 HB3 0.12 -0.09 0.01 -0.04 2.03 2.02 2rjeA1 MET 453 HG2 0.04 0.02 -0.07 -0.04 2.63 2.58 2rjeA1 MET 453 HG3 0.05 0.12 0.03 -0.04 2.56 2.73 2rjeA1 MET 453 HE3 -0.04 0.04 0.05 -0.04 2.10 2.12 2rjeA1 LYS 454 H 0.11 0.27 0.49 -0.55 8.42 8.74 2rjeA1 LYS 454 HA 0.22 0.26 1.15 -0.75 4.32 5.19 2rjeA1 LYS 454 HB2 0.28 -0.06 0.10 -0.04 1.87 2.15 2rjeA1 LYS 454 HB3 0.62 -0.01 0.16 -0.04 1.79 2.52 2rjeA1 LYS 454 HG2 0.32 0.01 -0.02 -0.04 1.46 1.72 2rjeA1 LYS 454 HG3 0.23 0.20 -0.04 -0.04 1.46 1.80 2rjeA1 LYS 454 HD2 0.48 -0.06 -0.10 -0.04 1.69 1.97 2rjeA1 LYS 454 HD3 0.72 -0.06 -0.06 -0.04 1.68 2.25 2rjeA1 LYS 454 HE2 0.14 0.08 -0.02 -0.04 2.99 3.14 2rjeA1 LYS 454 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 2rjeA1 LEU 455 H 0.32 0.76 0.40 -0.55 8.37 9.31 2rjeA1 LEU 455 HA 0.03 -0.10 0.65 -0.75 4.35 4.18 2rjeA1 LEU 455 HB2 0.26 0.25 0.23 -0.04 1.64 2.33 2rjeA1 LEU 455 HB3 0.38 0.01 0.06 -0.04 1.64 2.06 2rjeA1 LEU 455 HG 0.24 -0.03 -0.32 -0.04 1.64 1.49 2rjeA1 LEU 455 HD13 0.05 -0.02 -0.39 -0.04 0.93 0.53 2rjeA1 LEU 455 HD23 0.08 0.04 -0.18 -0.04 0.89 0.78 2rjeA1 GLU 456 H 0.17 0.67 0.21 -0.55 8.60 9.10 2rjeA1 GLU 456 HA 0.28 0.33 0.96 -0.75 4.29 5.11 2rjeA1 GLU 456 HB2 0.22 0.05 -0.07 -0.04 2.09 2.24 2rjeA1 GLU 456 HB3 0.23 0.03 -0.07 -0.04 1.99 2.14 2rjeA1 GLU 456 HG2 0.58 0.08 -0.16 -0.04 2.34 2.80 2rjeA1 GLU 456 HG3 0.48 -0.13 -0.35 -0.04 2.34 2.29 2rjeA1 ALA 457 H 0.18 0.42 0.21 -0.55 8.40 8.67 2rjeA1 ALA 457 HA 0.03 0.27 0.90 -0.75 4.34 4.79 2rjeA1 ALA 457 HB3 0.15 0.01 -0.12 -0.04 1.41 1.41 2rjeA1 VAL 458 H 0.01 0.52 0.22 -0.55 8.24 8.44 2rjeA1 VAL 458 HA -0.08 0.14 0.74 -0.75 4.13 4.18 2rjeA1 VAL 458 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 2rjeA1 VAL 458 HG13 -0.10 0.05 -0.14 -0.04 0.97 0.73 2rjeA1 VAL 458 HG23 -0.04 0.00 -0.01 -0.04 0.95 0.86 2rjeA1 ASP 459 H -0.22 0.69 0.26 -0.55 8.40 8.58 2rjeA1 ASP 459 HA -0.14 0.05 0.57 -0.75 4.63 4.36 2rjeA1 ASP 459 HB2 -0.67 0.03 0.00 -0.04 2.71 2.03 2rjeA1 ASP 459 HB3 -0.37 0.17 0.07 -0.04 2.70 2.53 2rjeA1 ARG 460 H -0.26 0.17 0.10 -0.55 8.46 7.92 2rjeA1 ARG 460 HA -0.17 0.16 0.38 -0.75 4.34 3.95 2rjeA1 ARG 460 HB2 -0.40 -0.01 0.07 -0.04 1.90 1.52 2rjeA1 ARG 460 HB3 -0.23 0.02 0.04 -0.04 1.80 1.59 2rjeA1 ARG 460 HG2 -0.28 0.01 -0.03 -0.04 1.67 1.33 2rjeA1 ARG 460 HG3 -0.56 0.07 -0.06 -0.04 1.67 1.08 2rjeA1 ARG 460 HD2 -1.48 0.01 -0.02 -0.04 3.22 1.70 2rjeA1 ARG 460 HD3 -0.42 -0.01 -0.00 -0.04 3.22 2.75 2rjeA1 ARG 461 H -0.23 -0.02 -0.19 -0.55 8.46 7.47 2rjeA1 ARG 461 HA -0.10 0.18 0.63 -0.75 4.34 4.30 2rjeA1 ARG 461 HB2 -0.28 -0.05 0.03 -0.04 1.90 1.56 2rjeA1 ARG 461 HB3 -0.14 0.01 -0.02 -0.04 1.80 1.62 2rjeA1 ARG 461 HG2 -0.03 0.03 0.00 -0.04 1.67 1.63 2rjeA1 ARG 461 HG3 -0.09 -0.03 -0.09 -0.04 1.67 1.42 2rjeA1 ARG 461 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 2rjeA1 ARG 461 HD3 -0.18 -0.02 -0.01 -0.04 3.22 2.96 2rjeA1 ASN 462 H -0.24 0.05 -0.29 -0.55 8.53 7.50 2rjeA1 ASN 462 HA -0.08 0.26 0.49 -0.75 4.76 4.68 2rjeA1 ASN 462 HB2 -0.12 0.07 0.02 -0.04 2.88 2.81 2rjeA1 ASN 462 HB3 -0.20 -0.05 0.13 -0.04 2.79 2.63 2rjeA1 ASN 462 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.91 2rjeA1 ASN 462 HD22 -0.08 0.01 -0.02 -0.04 7.74 7.60 2rjeA1 PRO 463 HA -0.15 0.30 0.32 -0.51 4.44 4.40 2rjeA1 PRO 463 HB2 0.21 -0.04 -0.06 -0.04 2.28 2.35 2rjeA1 PRO 463 HB3 0.07 0.03 0.07 -0.04 2.02 2.14 2rjeA1 PRO 463 HG2 0.11 0.04 0.02 -0.04 2.03 2.16 2rjeA1 PRO 463 HG3 -0.01 0.15 -0.01 -0.04 2.03 2.12 2rjeA1 PRO 463 HD2 0.05 0.05 0.03 -0.04 3.68 3.77 2rjeA1 PRO 463 HD3 -0.04 0.24 -0.37 -0.04 3.65 3.45 2rjeA1 ALA 464 H -0.15 0.03 -0.44 -0.55 8.40 7.29 2rjeA1 ALA 464 HA -1.25 0.07 0.45 -0.75 4.34 2.85 2rjeA1 ALA 464 HB3 -0.10 -0.01 -0.03 -0.04 1.41 1.23 2rjeA1 LEU 465 H -0.24 0.58 -0.14 -0.55 8.37 8.03 2rjeA1 LEU 465 HA -0.11 0.12 0.62 -0.75 4.35 4.23 2rjeA1 LEU 465 HB2 -0.28 0.02 0.09 -0.04 1.64 1.43 2rjeA1 LEU 465 HB3 -0.22 -0.01 -0.04 -0.04 1.64 1.33 2rjeA1 LEU 465 HG -0.17 -0.06 -0.05 -0.04 1.64 1.33 2rjeA1 LEU 465 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.66 2rjeA1 LEU 465 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.59 2rjeA1 ILE 466 H -0.04 0.26 0.20 -0.55 8.25 8.12 2rjeA1 ILE 466 HA -0.12 0.24 0.89 -0.75 4.18 4.44 2rjeA1 ILE 466 HB -0.05 0.07 0.05 -0.04 1.89 1.91 2rjeA1 ILE 466 HG12 -0.10 -0.01 -0.17 -0.04 1.49 1.16 2rjeA1 ILE 466 HG13 -0.24 0.05 -0.47 -0.04 1.21 0.51 2rjeA1 ILE 466 HG23 0.07 -0.03 -0.33 -0.04 0.93 0.61 2rjeA1 ILE 466 HD13 -0.38 -0.00 -0.15 -0.04 0.88 0.31 2rjeA1 ARG 467 H -0.02 0.65 0.25 -0.55 8.46 8.79 2rjeA1 ARG 467 HA -0.17 0.19 0.91 -0.75 4.34 4.51 2rjeA1 ARG 467 HB2 -0.42 0.02 -0.06 -0.04 1.90 1.40 2rjeA1 ARG 467 HB3 -0.22 0.11 -0.04 -0.04 1.80 1.61 2rjeA1 ARG 467 HG2 -0.40 0.02 -0.19 -0.04 1.67 1.07 2rjeA1 ARG 467 HG3 -0.62 -0.05 -0.28 -0.04 1.67 0.67 2rjeA1 ARG 467 HD2 -2.28 -0.02 -0.09 -0.04 3.22 0.79 2rjeA1 ARG 467 HD3 -0.92 0.04 -0.09 -0.04 3.22 2.21 2rjeA1 VAL 468 H -0.20 0.55 0.22 -0.55 8.24 8.26 2rjeA1 VAL 468 HA 0.15 0.05 0.66 -0.75 4.13 4.24 2rjeA1 VAL 468 HB -0.31 -0.00 0.14 -0.04 2.12 1.90 2rjeA1 VAL 468 HG13 -0.08 -0.02 -0.03 -0.04 0.97 0.80 2rjeA1 VAL 468 HG23 -1.04 0.04 0.05 -0.04 0.95 -0.04 2rjeA1 ALA 469 H 0.38 0.60 0.49 -0.55 8.40 9.33 2rjeA1 ALA 469 HA 0.13 0.15 1.12 -0.75 4.34 4.99 2rjeA1 ALA 469 HB3 0.06 -0.01 -0.21 -0.04 1.41 1.20 2rjeA1 SER 470 H 0.00 0.73 0.40 -0.55 8.46 9.05 2rjeA1 SER 470 HA 0.14 0.27 0.98 -0.75 4.49 5.12 2rjeA1 SER 470 HB2 0.23 -0.05 0.02 -0.04 3.95 4.11 2rjeA1 SER 470 HB3 0.13 0.05 -0.15 -0.04 3.93 3.92 2rjeA1 VAL 471 H 0.05 0.84 0.20 -0.55 8.24 8.79 2rjeA1 VAL 471 HA -0.15 0.16 0.79 -0.75 4.13 4.18 2rjeA1 VAL 471 HB 0.03 0.01 0.18 -0.04 2.12 2.30 2rjeA1 VAL 471 HG13 -0.03 -0.03 -0.36 -0.04 0.97 0.51 2rjeA1 VAL 471 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2rjeA1 GLU 472 H -0.21 0.87 0.40 -0.55 8.60 9.11 2rjeA1 GLU 472 HA -0.05 0.07 0.55 -0.75 4.29 4.10 2rjeA1 GLU 472 HB2 -0.07 -0.03 -0.08 -0.04 2.09 1.86 2rjeA1 GLU 472 HB3 -0.27 0.04 -0.08 -0.04 1.99 1.63 2rjeA1 GLU 472 HG2 -0.09 -0.00 -0.11 -0.04 2.34 2.09 2rjeA1 GLU 472 HG3 -0.13 -0.00 -0.21 -0.04 2.34 1.95 2rjeA1 ASP 473 H -0.28 0.30 0.24 -0.55 8.40 8.12 2rjeA1 ASP 473 HA -0.01 0.14 0.57 -0.75 4.63 4.58 2rjeA1 ASP 473 HB2 -0.13 0.05 -0.31 -0.04 2.71 2.29 2rjeA1 ASP 473 HB3 -0.35 -0.06 -0.09 -0.04 2.70 2.16 2rjeA1 VAL 474 H 0.20 0.28 0.17 -0.55 8.24 8.35 2rjeA1 VAL 474 HA 0.32 0.14 1.00 -0.75 4.13 4.84 2rjeA1 VAL 474 HB 0.27 0.25 0.07 -0.04 2.12 2.68 2rjeA1 VAL 474 HG13 0.16 0.03 -0.34 -0.04 0.97 0.77 2rjeA1 VAL 474 HG23 0.09 -0.02 -0.05 -0.04 0.95 0.94 2rjeA1 GLU 475 H 0.40 0.70 0.24 -0.55 8.60 9.39 2rjeA1 GLU 475 HA 0.03 0.19 0.64 -0.75 4.29 4.39 2rjeA1 GLU 475 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 2rjeA1 GLU 475 HB3 -0.06 -0.10 0.20 -0.04 1.99 2.00 2rjeA1 GLU 475 HG2 -0.18 0.06 0.07 -0.04 2.34 2.25 2rjeA1 GLU 475 HG3 -0.33 0.01 -0.23 -0.04 2.34 1.76 2rjeA1 ASP 476 H -0.10 0.15 0.16 -0.55 8.40 8.07 2rjeA1 ASP 476 HA -0.33 0.16 0.59 -0.75 4.63 4.31 2rjeA1 ASP 476 HB2 -0.21 -0.05 0.18 -0.04 2.71 2.59 2rjeA1 ASP 476 HB3 -0.75 0.09 0.07 -0.04 2.70 2.07 2rjeA1 HIS 477 H 0.03 -0.06 -0.10 -0.55 8.41 7.74 2rjeA1 HIS 477 HA 0.23 0.22 0.95 -0.75 4.63 5.27 2rjeA1 HIS 477 HB2 -0.05 -0.01 0.02 -0.04 3.26 3.19 2rjeA1 HIS 477 HB3 0.00 -0.04 0.18 -0.04 3.20 3.30 2rjeA1 HIS 477 HD2 -0.12 -0.03 -0.03 -0.04 6.97 6.75 2rjeA1 HIS 477 HE1 -0.02 0.37 -0.39 -0.04 7.75 7.67 2rjeA1 ARG 478 H 0.24 0.02 -0.02 -0.55 8.46 8.14 2rjeA1 ARG 478 HA 0.13 0.25 1.04 -0.75 4.34 5.00 2rjeA1 ARG 478 HB2 0.10 -0.08 -0.07 -0.04 1.90 1.81 2rjeA1 ARG 478 HB3 0.35 0.05 -0.05 -0.04 1.80 2.12 2rjeA1 ARG 478 HG2 0.17 0.02 -0.23 -0.04 1.67 1.60 2rjeA1 ARG 478 HG3 0.17 -0.15 -0.57 -0.04 1.67 1.08 2rjeA1 ARG 478 HD2 0.16 0.05 -0.12 -0.04 3.22 3.26 2rjeA1 ARG 478 HD3 -0.08 -0.04 -0.11 -0.04 3.22 2.94 2rjeA1 ILE 479 H 0.17 0.66 0.31 -0.55 8.25 8.84 2rjeA1 ILE 479 HA 0.01 0.18 0.89 -0.75 4.18 4.50 2rjeA1 ILE 479 HB -0.34 0.06 -0.00 -0.04 1.89 1.57 2rjeA1 ILE 479 HG12 -0.63 -0.04 -0.63 -0.04 1.49 0.14 2rjeA1 ILE 479 HG13 -0.97 0.02 -0.17 -0.04 1.21 0.06 2rjeA1 ILE 479 HG23 -0.41 -0.01 -0.24 -0.04 0.93 0.24 2rjeA1 ILE 479 HD13 -0.37 -0.00 -0.08 -0.04 0.88 0.39 2rjeA1 LYS 480 H -0.51 0.68 0.23 -0.55 8.42 8.27 2rjeA1 LYS 480 HA -1.00 0.27 0.93 -0.75 4.32 3.77 2rjeA1 LYS 480 HB2 -2.86 -0.02 -0.09 -0.04 1.87 -1.14 2rjeA1 LYS 480 HB3 -0.86 -0.19 0.11 -0.04 1.79 0.81 2rjeA1 LYS 480 HG2 -0.68 0.04 -0.26 -0.04 1.46 0.52 2rjeA1 LYS 480 HG3 -1.39 0.01 -0.32 -0.04 1.46 -0.28 2rjeA1 LYS 480 HD2 -0.96 -0.01 -0.15 -0.04 1.69 0.53 2rjeA1 LYS 480 HD3 -0.50 -0.03 -0.17 -0.04 1.68 0.94 2rjeA1 LYS 480 HE2 -0.09 -0.00 -0.12 -0.04 2.99 2.74 2rjeA1 LYS 480 HE3 -0.20 -0.01 -0.14 -0.04 2.99 2.61 2rjeA1 ILE 481 H -0.91 0.80 0.33 -0.55 8.25 7.91 2rjeA1 ILE 481 HA -0.47 0.19 0.74 -0.75 4.18 3.89 2rjeA1 ILE 481 HB -1.98 0.03 0.12 -0.04 1.89 0.02 2rjeA1 ILE 481 HG12 -0.68 0.02 -0.14 -0.04 1.49 0.65 2rjeA1 ILE 481 HG13 -0.63 0.04 -0.09 -0.04 1.21 0.48 2rjeA1 ILE 481 HG23 -0.71 -0.02 -0.26 -0.04 0.93 -0.09 2rjeA1 ILE 481 HD13 -0.34 0.00 -0.22 -0.04 0.88 0.28 2rjeA1 HIS 482 H -0.21 0.74 0.38 -0.55 8.41 8.77 2rjeA1 HIS 482 HA -0.27 0.13 0.75 -0.75 4.63 4.49 2rjeA1 HIS 482 HB2 -0.11 -0.00 -0.05 -0.04 3.26 3.06 2rjeA1 HIS 482 HB3 -0.09 0.01 0.04 -0.04 3.20 3.12 2rjeA1 HIS 482 HD2 0.03 -0.05 -0.24 -0.04 6.97 6.66 2rjeA1 HIS 482 HE1 -0.40 0.30 -0.13 -0.04 7.75 7.48 2rjeA1 PHE 483 H -0.32 0.18 -0.04 -0.55 8.34 7.61 2rjeA1 PHE 483 HA -0.14 0.25 0.88 -0.75 4.62 4.85 2rjeA1 PHE 483 HB2 -0.24 -0.08 0.08 -0.04 3.15 2.87 2rjeA1 PHE 483 HB3 -0.19 0.08 -0.01 -0.04 3.06 2.90 2rjeA1 PHE 483 HD2 -0.18 0.09 -0.13 -0.04 7.28 7.02 2rjeA1 PHE 483 HE2 -0.08 0.01 -0.10 -0.04 7.38 7.17 2rjeA1 PHE 483 HZ -0.00 0.24 -0.24 -0.04 7.32 7.27 2rjeA1 ASP 484 H 0.08 0.31 0.11 -0.55 8.40 8.35 2rjeA1 ASP 484 HA 0.10 0.00 0.32 -0.75 4.63 4.30 2rjeA1 ASP 484 HB2 0.09 0.01 0.05 -0.04 2.71 2.81 2rjeA1 ASP 484 HB3 0.24 0.03 -0.02 -0.04 2.70 2.90 2rjeA1 GLY 485 H 0.15 0.15 0.14 -0.55 8.43 8.33 2rjeA1 GLY 485 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2rjeA1 GLY 485 HA3 -0.12 0.06 0.55 -0.51 4.01 3.99 2rjeA1 TRP 486 H 0.23 0.56 -0.40 -0.55 7.97 7.82 2rjeA1 TRP 486 HA 0.08 0.10 0.79 -0.75 4.62 4.83 2rjeA1 TRP 486 HB2 0.05 0.13 0.03 -0.04 3.23 3.39 2rjeA1 TRP 486 HB3 0.26 -0.08 0.10 -0.04 3.23 3.47 2rjeA1 TRP 486 HD1 -0.09 0.20 -0.28 -0.04 7.22 7.02 2rjeA1 TRP 486 HE1 -0.22 0.08 -0.09 -0.04 10.20 9.93 2rjeA1 TRP 486 HE3 0.03 -0.06 0.04 -0.04 7.59 7.56 2rjeA1 TRP 486 HZ2 -0.20 0.04 -0.05 -0.04 7.44 7.18 2rjeA1 TRP 486 HZ3 -0.10 -0.01 -0.00 -0.04 7.13 6.97 2rjeA1 TRP 486 HH2 -0.15 -0.00 -0.03 -0.04 7.19 6.97 2rjeA1 SER 487 H 0.50 0.10 0.15 -0.55 8.46 8.66 2rjeA1 SER 487 HA 0.18 0.08 0.51 -0.75 4.49 4.50 2rjeA1 SER 487 HB2 0.12 0.09 0.16 -0.04 3.95 4.28 2rjeA1 SER 487 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 2rjeA1 HIS 488 H 0.23 0.18 0.19 -0.55 8.41 8.46 2rjeA1 HIS 488 HA 0.24 0.12 0.59 -0.75 4.63 4.82 2rjeA1 HIS 488 HB2 0.01 -0.02 0.11 -0.04 3.26 3.32 2rjeA1 HIS 488 HB3 -0.01 0.04 0.08 -0.04 3.20 3.27 2rjeA1 HIS 488 HD2 0.00 -0.02 0.05 -0.04 6.97 6.96 2rjeA1 HIS 488 HE1 -0.59 0.02 -0.03 -0.04 7.75 7.10 2rjeA1 GLY 489 H 0.05 -0.00 -0.29 -0.55 8.43 7.64 2rjeA1 GLY 489 HA2 -0.01 0.09 0.42 -0.51 4.01 4.00 2rjeA1 GLY 489 HA3 -0.14 -0.01 0.23 -0.51 4.01 3.59 2rjeA1 TYR 490 H 0.10 0.37 -0.46 -0.55 8.29 7.75 2rjeA1 TYR 490 HA 0.08 0.12 0.50 -0.75 4.56 4.52 2rjeA1 TYR 490 HB2 0.16 0.13 0.02 -0.04 3.06 3.33 2rjeA1 TYR 490 HB3 0.15 -0.05 0.08 -0.04 2.98 3.12 2rjeA1 TYR 490 HD2 0.17 0.04 0.02 -0.04 7.15 7.34 2rjeA1 TYR 490 HE2 0.24 -0.02 0.01 -0.04 6.85 7.04 2rjeA1 ASP 491 H 0.15 0.32 -0.34 -0.55 8.40 7.99 2rjeA1 ASP 491 HA -0.06 0.22 0.60 -0.75 4.63 4.64 2rjeA1 ASP 491 HB2 0.02 0.10 0.09 -0.04 2.71 2.88 2rjeA1 ASP 491 HB3 -0.16 -0.08 -0.04 -0.04 2.70 2.38 2rjeA1 PHE 492 H -0.57 0.41 0.35 -0.55 8.34 7.98 2rjeA1 PHE 492 HA -0.08 0.09 0.70 -0.75 4.62 4.57 2rjeA1 PHE 492 HB2 -0.04 0.03 0.09 -0.04 3.15 3.18 2rjeA1 PHE 492 HB3 -0.04 0.14 -0.18 -0.04 3.06 2.94 2rjeA1 PHE 492 HD2 -0.14 0.24 -0.14 -0.04 7.28 7.20 2rjeA1 PHE 492 HE2 -0.52 -0.03 -0.10 -0.04 7.38 6.69 2rjeA1 PHE 492 HZ -0.20 0.08 -0.07 -0.04 7.32 7.08 2rjeA1 TRP 493 H 0.27 0.16 0.17 -0.55 7.97 8.02 2rjeA1 TRP 493 HA -0.14 0.16 0.80 -0.75 4.62 4.69 2rjeA1 TRP 493 HB2 0.01 0.02 0.10 -0.04 3.23 3.32 2rjeA1 TRP 493 HB3 -0.01 -0.01 -0.10 -0.04 3.23 3.07 2rjeA1 TRP 493 HD1 0.01 0.04 -0.03 -0.04 7.22 7.19 2rjeA1 TRP 493 HE1 -0.01 0.02 -0.10 -0.04 10.20 10.07 2rjeA1 TRP 493 HE3 -0.05 0.01 -0.40 -0.04 7.59 7.12 2rjeA1 TRP 493 HZ2 -0.01 0.03 -0.14 -0.04 7.44 7.27 2rjeA1 TRP 493 HZ3 -0.01 -0.01 -0.59 -0.04 7.13 6.47 2rjeA1 TRP 493 HH2 -0.01 0.03 -0.41 -0.04 7.19 6.76 2rjeA1 ILE 494 H 0.12 0.56 0.37 -0.55 8.25 8.75 2rjeA1 ILE 494 HA 0.10 0.09 0.72 -0.75 4.18 4.35 2rjeA1 ILE 494 HB 0.06 0.03 -0.24 -0.04 1.89 1.70 2rjeA1 ILE 494 HG12 -0.02 0.08 0.05 -0.04 1.49 1.56 2rjeA1 ILE 494 HG13 -0.13 -0.01 0.11 -0.04 1.21 1.14 2rjeA1 ILE 494 HG23 -0.20 0.05 -0.10 -0.04 0.93 0.64 2rjeA1 ILE 494 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.50 2rjeA1 ASP 495 H 0.11 0.14 0.17 -0.55 8.40 8.27 2rjeA1 ASP 495 HA 0.12 0.17 0.81 -0.75 4.63 4.97 2rjeA1 ASP 495 HB2 0.12 0.00 0.17 -0.04 2.71 2.96 2rjeA1 ASP 495 HB3 0.11 -0.08 0.13 -0.04 2.70 2.83 2rjeA1 ALA 496 H 0.06 0.68 0.37 -0.55 8.40 8.96 2rjeA1 ALA 496 HA -0.27 0.09 0.36 -0.75 4.34 3.77 2rjeA1 ALA 496 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 2rjeA1 ASP 497 H 0.05 0.02 -0.27 -0.55 8.40 7.66 2rjeA1 ASP 497 HA 0.04 0.18 0.71 -0.75 4.63 4.81 2rjeA1 ASP 497 HB2 0.03 -0.00 0.13 -0.04 2.71 2.83 2rjeA1 ASP 497 HB3 0.05 0.01 0.03 -0.04 2.70 2.76 2rjeA1 HIS 498 H 0.08 0.36 -0.41 -0.55 8.41 7.90 2rjeA1 HIS 498 HA -0.02 0.09 0.37 -0.75 4.63 4.32 2rjeA1 HIS 498 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.32 2rjeA1 HIS 498 HB3 -0.06 0.02 0.04 -0.04 3.20 3.16 2rjeA1 HIS 498 HD2 -0.00 -0.04 0.06 -0.04 6.97 6.95 2rjeA1 HIS 498 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.73 2rjeA1 PRO 499 HA -0.07 0.14 0.35 -0.51 4.44 4.35 2rjeA1 PRO 499 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.25 2rjeA1 PRO 499 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 2rjeA1 PRO 499 HG2 -0.24 0.03 0.06 -0.04 2.03 1.84 2rjeA1 PRO 499 HG3 -0.19 0.02 0.10 -0.04 2.03 1.92 2rjeA1 PRO 499 HD2 -1.21 0.03 0.22 -0.04 3.68 2.68 2rjeA1 PRO 499 HD3 -0.29 0.18 0.23 -0.04 3.65 3.72 2rjeA1 ASP 500 H 0.51 0.01 -0.59 -0.55 8.40 7.78 2rjeA1 ASP 500 HA -0.15 0.23 0.75 -0.75 4.63 4.71 2rjeA1 ASP 500 HB2 0.13 -0.01 0.03 -0.04 2.71 2.82 2rjeA1 ASP 500 HB3 -0.00 -0.07 0.19 -0.04 2.70 2.77 2rjeA1 ILE 501 H -0.32 0.44 -0.18 -0.55 8.25 7.65 2rjeA1 ILE 501 HA -0.23 0.21 0.84 -0.75 4.18 4.25 2rjeA1 ILE 501 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 2rjeA1 ILE 501 HG12 -0.09 0.09 -0.01 -0.04 1.49 1.44 2rjeA1 ILE 501 HG13 -0.00 0.01 -0.16 -0.04 1.21 1.02 2rjeA1 ILE 501 HG23 -0.11 -0.04 -0.17 -0.04 0.93 0.56 2rjeA1 ILE 501 HD13 -0.34 0.02 -0.08 -0.04 0.88 0.44 2rjeA1 HIS 502 H -0.04 0.55 0.28 -0.55 8.41 8.66 2rjeA1 HIS 502 HA -0.49 0.28 0.81 -0.75 4.63 4.47 2rjeA1 HIS 502 HB2 -0.41 -0.19 -0.12 -0.04 3.26 2.50 2rjeA1 HIS 502 HB3 -0.85 0.08 0.01 -0.04 3.20 2.41 2rjeA1 HIS 502 HD2 -0.69 -0.10 -0.37 -0.04 6.97 5.76 2rjeA1 HIS 502 HE1 -0.48 0.02 0.05 -0.04 7.75 7.30 2rjeA1 PRO 503 HA -0.33 0.06 0.57 -0.51 4.44 4.23 2rjeA1 PRO 503 HB2 -0.21 0.09 -0.02 -0.04 2.28 2.10 2rjeA1 PRO 503 HB3 -0.35 0.03 0.08 -0.04 2.02 1.74 2rjeA1 PRO 503 HG2 -0.29 0.05 0.09 -0.04 2.03 1.84 2rjeA1 PRO 503 HG3 -1.28 0.05 0.04 -0.04 2.03 0.80 2rjeA1 PRO 503 HD2 -0.21 0.16 0.21 -0.04 3.68 3.80 2rjeA1 PRO 503 HD3 -0.78 0.24 0.05 -0.04 3.65 3.12 2rjeA1 ALA 504 H -0.21 0.20 0.23 -0.55 8.40 8.07 2rjeA1 ALA 504 HA -0.17 -0.02 0.48 -0.75 4.34 3.87 2rjeA1 ALA 504 HB3 -1.36 0.02 0.06 -0.04 1.41 0.09 2rjeA1 GLY 505 H 0.26 0.07 0.14 -0.55 8.43 8.36 2rjeA1 GLY 505 HA2 0.20 -0.06 0.34 -0.51 4.01 3.98 2rjeA1 GLY 505 HA3 0.03 0.24 0.70 -0.51 4.01 4.47 2rjeA1 TRP 506 H 0.27 0.43 -0.14 -0.55 7.97 7.99 2rjeA1 TRP 506 HA -0.06 0.12 0.26 -0.75 4.62 4.19 2rjeA1 TRP 506 HB2 -0.08 0.19 0.04 -0.04 3.23 3.33 2rjeA1 TRP 506 HB3 -0.05 -0.13 0.00 -0.04 3.23 3.01 2rjeA1 TRP 506 HD1 -0.10 0.08 -0.15 -0.04 7.22 7.00 2rjeA1 TRP 506 HE1 -0.09 0.13 -0.17 -0.04 10.20 10.03 2rjeA1 TRP 506 HE3 -0.25 -0.12 -0.27 -0.04 7.59 6.91 2rjeA1 TRP 506 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.41 2rjeA1 TRP 506 HZ3 -0.43 -0.01 -0.15 -0.04 7.13 6.50 2rjeA1 TRP 506 HH2 -0.13 -0.02 -0.14 -0.04 7.19 6.86 2rjeA1 CYS 507 H 0.36 0.05 -0.12 -0.55 8.50 8.24 2rjeA1 CYS 507 HA -0.04 0.08 0.38 -0.75 4.58 4.24 2rjeA1 CYS 507 HB2 0.22 -0.19 -0.00 -0.04 2.97 2.95 2rjeA1 CYS 507 HB3 0.14 0.38 -0.19 -0.04 2.97 3.26 2rjeA1 SER 508 H 0.15 -0.04 -0.24 -0.55 8.46 7.79 2rjeA1 SER 508 HA 0.04 0.09 0.36 -0.75 4.49 4.23 2rjeA1 SER 508 HB2 0.16 -0.03 0.08 -0.04 3.95 4.12 2rjeA1 SER 508 HB3 0.15 -0.04 0.10 -0.04 3.93 4.10 2rjeA1 LYS 509 H -0.03 0.56 -0.15 -0.55 8.42 8.24 2rjeA1 LYS 509 HA -0.06 0.03 0.52 -0.75 4.32 4.05 2rjeA1 LYS 509 HB2 -0.10 0.15 0.13 -0.04 1.87 2.00 2rjeA1 LYS 509 HB3 -0.12 0.00 0.03 -0.04 1.79 1.66 2rjeA1 LYS 509 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 2rjeA1 LYS 509 HG3 -0.01 -0.09 0.00 -0.04 1.46 1.33 2rjeA1 LYS 509 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 2rjeA1 LYS 509 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 2rjeA1 LYS 509 HE2 0.02 -0.08 0.02 -0.04 2.99 2.90 2rjeA1 LYS 509 HE3 0.02 0.10 -0.05 -0.04 2.99 3.01 2rjeA1 THR 510 H -0.30 0.31 -0.25 -0.55 8.28 7.50 2rjeA1 THR 510 HA -0.29 0.25 0.72 -0.75 4.39 4.31 2rjeA1 THR 510 HB -0.54 -0.15 0.14 -0.04 4.32 3.74 2rjeA1 THR 510 HG23 -1.11 0.05 0.04 -0.04 1.22 0.17 2rjeA1 GLY 511 H -0.12 0.35 -0.08 -0.55 8.43 8.03 2rjeA1 GLY 511 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 2rjeA1 GLY 511 HA3 -0.06 0.06 0.55 -0.51 4.01 4.05 2rjeA1 HIS 512 H -0.01 0.49 0.12 -0.55 8.41 8.47 2rjeA1 HIS 512 HA -0.06 0.15 0.69 -0.75 4.63 4.66 2rjeA1 HIS 512 HB2 -0.15 -0.08 -0.11 -0.04 3.26 2.89 2rjeA1 HIS 512 HB3 -0.05 -0.12 0.01 -0.04 3.20 3.00 2rjeA1 HIS 512 HD2 -0.02 0.17 -0.03 -0.04 6.97 7.05 2rjeA1 HIS 512 HE1 -0.18 0.01 0.09 -0.04 7.75 7.62 2rjeA1 PRO 513 HA -0.01 0.02 0.50 -0.51 4.44 4.45 2rjeA1 PRO 513 HB2 -0.08 0.01 -0.03 -0.04 2.28 2.13 2rjeA1 PRO 513 HB3 -0.07 0.03 0.03 -0.04 2.02 1.97 2rjeA1 PRO 513 HG2 -0.18 0.03 0.05 -0.04 2.03 1.90 2rjeA1 PRO 513 HG3 -0.11 0.04 0.03 -0.04 2.03 1.95 2rjeA1 PRO 513 HD2 -0.73 0.12 0.17 -0.04 3.68 3.20 2rjeA1 PRO 513 HD3 -0.30 0.18 0.17 -0.04 3.65 3.67 2rjeA1 LEU 514 H -0.02 0.16 0.12 -0.55 8.37 8.09 2rjeA1 LEU 514 HA -0.00 0.27 0.88 -0.75 4.35 4.74 2rjeA1 LEU 514 HB2 0.08 -0.08 -0.08 -0.04 1.64 1.52 2rjeA1 LEU 514 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.57 2rjeA1 LEU 514 HG -0.38 0.13 -0.49 -0.04 1.64 0.87 2rjeA1 LEU 514 HD13 0.07 0.01 -0.28 -0.04 0.93 0.69 2rjeA1 LEU 514 HD23 -0.12 -0.05 -0.11 -0.04 0.89 0.57 2rjeA1 GLN 515 H -0.14 0.80 0.33 -0.55 8.47 8.91 2rjeA1 GLN 515 HA -0.22 0.12 0.70 -0.75 4.36 4.21 2rjeA1 GLN 515 HB2 -0.20 -0.11 0.09 -0.04 2.15 1.89 2rjeA1 GLN 515 HB3 -0.13 0.07 0.04 -0.04 2.02 1.95 2rjeA1 GLN 515 HG2 -0.15 0.13 0.02 -0.04 2.40 2.36 2rjeA1 GLN 515 HG3 -0.17 -0.06 -0.06 -0.04 2.39 2.05 2rjeA1 GLN 515 HE21 -0.08 -0.02 -0.04 -0.04 6.97 6.78 2rjeA1 GLN 515 HE22 -0.09 0.03 -0.01 -0.04 7.69 7.58 2rjeA1 PRO 516 HA -1.35 0.02 0.56 -0.51 4.44 3.15 2rjeA1 PRO 516 HB2 -0.96 0.09 0.04 -0.04 2.28 1.41 2rjeA1 PRO 516 HB3 -1.70 -0.04 0.08 -0.04 2.02 0.32 2rjeA1 PRO 516 HG2 -0.31 0.06 0.01 -0.04 2.03 1.75 2rjeA1 PRO 516 HG3 -0.31 0.02 0.07 -0.04 2.03 1.77 2rjeA1 PRO 516 HD2 -0.25 0.02 0.25 -0.04 3.68 3.66 2rjeA1 PRO 516 HD3 -0.35 0.32 0.30 -0.04 3.65 3.88 2rjeA1 PRO 517 HA -0.09 0.18 0.32 -0.51 4.44 4.34 2rjeA1 PRO 517 HB2 -0.06 0.05 -0.10 -0.04 2.28 2.13 2rjeA1 PRO 517 HB3 -0.00 -0.05 -0.21 -0.04 2.02 1.71 2rjeA1 PRO 517 HG2 -0.69 0.02 0.02 -0.04 2.03 1.34 2rjeA1 PRO 517 HG3 -0.40 -0.00 0.04 -0.04 2.03 1.63 2rjeA1 PRO 517 HD2 -0.64 0.08 0.15 -0.04 3.68 3.23 2rjeA1 PRO 517 HD3 -1.08 0.05 0.20 -0.04 3.65 2.78 2rjeA1 LEU 518 H -0.19 0.28 0.13 -0.55 8.37 8.04 2rjeA1 LEU 518 HA -0.33 0.16 0.38 -0.75 4.35 3.81 2rjeA1 LEU 518 HB2 -1.58 0.01 -0.03 -0.04 1.64 -0.00 2rjeA1 LEU 518 HB3 -0.95 0.05 -0.19 -0.04 1.64 0.51 2rjeA1 LEU 518 HG -0.53 -0.01 0.04 -0.04 1.64 1.10 2rjeA1 LEU 518 HD13 -0.69 -0.00 -0.00 -0.04 0.93 0.20 2rjeA1 LEU 518 HD23 -1.23 0.03 0.01 -0.04 0.89 -0.33