============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. TRP 2 1.040 212.347 -70.516 68.030 -99.200 -91.000 TRP6 2 1.020 213.483 -72.553 67.671 -99.200 -91.000 TRP 4 1.040 210.727 -76.729 75.241 -99.200 -91.000 TRP6 4 1.020 208.721 -77.410 74.197 -99.200 -91.000 PHE 8 1.000 204.670 -76.907 76.396 -99.200 -91.000 TYR 15 0.840 190.395 -77.216 78.047 -99.200 -91.000 TYR 18 0.840 182.589 -71.111 70.884 -99.200 -91.000 PHE 22 1.000 190.567 -65.884 73.582 -99.200 -91.000 PHE 24 1.000 193.754 -61.776 74.292 -99.200 -91.000 TYR 26 0.840 193.882 -55.331 81.580 -99.200 -91.000 PHE 43 1.000 194.603 -57.412 77.262 -99.200 -91.000 TYR 46 0.840 200.676 -61.253 70.865 -99.200 -91.000 PHE 51 1.000 191.036 -65.942 67.957 -99.200 -91.000 TYR 80 0.840 205.690 -66.727 80.019 -99.200 -91.000 TRP 97 1.040 208.540 -54.511 80.919 -99.200 -91.000 TRP6 97 1.020 207.661 -53.051 79.286 -99.200 -91.000 PHE 106 1.000 195.947 -67.920 74.884 -99.200 -91.000 TRP 111 1.040 195.487 -77.244 68.643 -99.200 -91.000 TRP6 111 1.020 194.333 -79.081 67.705 -99.200 -91.000 PHE 118 1.000 190.199 -70.630 64.848 -99.200 -91.000 PHE 119 1.000 189.354 -78.351 69.138 -99.200 -91.000 PHE 128 1.000 213.425 -69.613 84.690 -99.200 -91.000 PHE 131 1.000 222.688 -66.532 78.554 -99.200 -91.000 HIS 133 0.900 221.876 -57.034 75.489 -99.200 -91.000 HIS 143 0.900 222.828 -51.577 50.875 -99.200 -91.000 TYR 144 0.840 216.420 -44.494 54.993 -99.200 -91.000 TYR 159 0.840 205.109 -61.661 65.244 -99.200 -91.000 PHE 165 1.000 216.419 -51.613 66.099 -99.200 -91.000 HIS 166 0.900 224.244 -53.086 68.754 -99.200 -91.000 TRP 167 1.040 217.745 -47.153 65.751 -99.200 -91.000 TRP6 167 1.020 218.296 -47.170 63.464 -99.200 -91.000 HIS 168 0.900 226.459 -49.615 63.442 -99.200 -91.000 PHE 175 1.000 225.417 -38.764 61.449 -99.200 -91.000 TYR 177 0.840 220.050 -38.786 65.207 -99.200 -91.000 PHE 180 1.000 217.789 -31.769 69.301 -99.200 -91.000 PHE 182 1.000 227.474 -30.237 66.658 -99.200 -91.000 TYR 191 0.840 223.744 -44.322 51.302 -99.200 -91.000 HIS 196 0.900 217.588 -43.131 50.171 -99.200 -91.000 TYR 198 0.840 216.700 -44.254 59.612 -99.200 -91.000 TYR 209 0.840 205.671 -50.942 65.834 -99.200 -91.000 PHE 221 1.000 224.183 -41.836 66.944 -99.200 -91.000 HIS 226 0.900 233.684 -49.117 61.444 -99.200 -91.000 TRP 230 1.040 230.110 -40.153 62.404 -99.200 -91.000 TRP6 230 1.020 229.498 -39.613 64.621 -99.200 -91.000 TYR 242 0.840 249.726 -34.388 56.651 -99.200 -91.000 PHE 251 1.000 239.387 -35.454 54.697 -99.200 -91.000 TYR 262 0.840 238.537 -34.915 73.064 -99.200 -91.000 PHE 264 1.000 230.479 -33.964 66.300 -99.200 -91.000 PHE 268 1.000 225.862 -36.996 67.565 -99.200 -91.000 PHE 269 1.000 228.273 -39.977 71.538 -99.200 -91.000 PHE 276 1.000 218.714 -43.144 70.109 -99.200 -91.000 PHE 279 1.000 222.105 -46.980 83.641 -99.200 -91.000 TYR 280 0.840 223.587 -50.795 80.638 -99.200 -91.000 HIS 282 0.900 228.117 -50.953 70.923 -99.200 -91.000 PHE 290 1.000 245.709 -47.876 66.841 -99.200 -91.000 TRP 293 1.040 244.351 -40.912 64.678 -99.200 -91.000 TRP6 293 1.020 243.533 -42.472 66.253 -99.200 -91.000 PHE 302 1.000 247.458 -34.408 72.472 -99.200 -91.000 PHE 308 1.000 249.128 -40.437 75.101 -99.200 -91.000 PHE 312 1.000 250.359 -43.343 66.611 -99.200 -91.000 PHE 318 1.000 243.378 -37.379 75.915 -99.200 -91.000 TYR 319 0.840 237.707 -40.191 70.766 -99.200 -91.000 TYR 330 0.840 225.976 -35.974 79.161 -99.200 -91.000 TYR 334 0.840 229.985 -46.235 80.827 -99.200 -91.000 TRP 337 1.040 231.439 -52.564 68.306 -99.200 -91.000 TRP6 337 1.020 230.029 -54.422 67.934 -99.200 -91.000 PHE 341 1.000 239.096 -57.374 78.409 -99.200 -91.000 TRP 356 1.040 234.062 -57.170 66.782 -99.200 -91.000 TRP6 356 1.020 234.922 -57.618 64.629 -99.200 -91.000 TYR 364 0.840 233.199 -67.981 69.424 -99.200 -91.000 PHE 376 1.000 235.944 -54.474 82.826 -99.200 -91.000 TRP 384 1.040 224.854 -66.798 67.806 -99.200 -91.000 TRP6 384 1.020 224.663 -66.231 70.061 -99.200 -91.000 TYR 385 0.840 229.440 -60.376 63.158 -99.200 -91.000 TYR 391 0.840 223.609 -75.526 49.448 -99.200 -91.000 TRP 395 1.040 218.477 -74.123 60.853 -99.200 -91.000 TRP6 395 1.020 217.934 -75.315 62.822 -99.200 -91.000 PHE 398 1.000 224.114 -68.280 62.487 -99.200 -91.000 TYR 399 0.840 218.843 -74.879 68.868 -99.200 -91.000 PHE 406 1.000 233.345 -68.513 80.125 -99.200 -91.000 TRP 424 1.040 227.762 -56.227 61.129 -99.200 -91.000 TRP6 424 1.020 227.892 -54.162 62.268 -99.200 -91.000 TYR 427 0.840 228.402 -57.713 50.448 -99.200 -91.000 TRP 438 1.040 212.868 -62.190 60.926 -99.200 -91.000 TRP6 438 1.020 213.625 -62.200 63.162 -99.200 -91.000 TRP 449 1.040 212.630 -67.605 76.842 -99.200 -91.000 TRP6 449 1.020 211.678 -65.568 77.561 -99.200 -91.000 PHE 459 1.000 211.497 -80.379 71.379 -99.200 -91.000 TYR 461 0.840 213.190 -79.624 60.027 -99.200 -91.000 HIS 466 0.900 203.587 -75.654 64.102 -99.200 -91.000 PHE 467 1.000 208.532 -68.533 65.449 -99.200 -91.000 PHE 485 1.000 203.043 -78.934 52.327 -99.200 -91.000 PHE 490 1.000 205.789 -63.113 51.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjxH1 LEU 23 HA 0.08 0.01 0.16 -0.75 4.35 3.84 2gjxH1 LEU 23 HB2 -0.00 -0.03 -0.02 -0.04 1.64 1.55 2gjxH1 LEU 23 HB3 0.04 -0.11 -0.06 -0.04 1.64 1.47 2gjxH1 LEU 23 HG -0.01 0.08 -0.08 -0.04 1.64 1.59 2gjxH1 LEU 23 HD13 -0.35 -0.04 -0.08 -0.04 0.93 0.42 2gjxH1 LEU 23 HD23 -0.11 0.00 -0.19 -0.04 0.89 0.54 2gjxH1 TRP 24 H -0.04 0.28 0.02 -0.55 7.97 7.68 2gjxH1 TRP 24 HA -0.18 -0.06 0.64 -0.75 4.62 4.26 2gjxH1 TRP 24 HB2 -0.45 0.05 -0.34 -0.04 3.23 2.44 2gjxH1 TRP 24 HB3 -1.52 0.03 -0.01 -0.04 3.23 1.70 2gjxH1 TRP 24 HD1 -0.51 0.04 -0.24 -0.04 7.22 6.47 2gjxH1 TRP 24 HE1 -0.03 0.28 0.08 -0.04 10.20 10.49 2gjxH1 TRP 24 HE3 -0.21 0.12 -0.20 -0.04 7.59 7.26 2gjxH1 TRP 24 HZ2 0.12 0.01 -0.15 -0.04 7.44 7.38 2gjxH1 TRP 24 HZ3 -0.26 0.02 0.08 -0.04 7.13 6.93 2gjxH1 TRP 24 HH2 -0.29 -0.07 -0.06 -0.04 7.19 6.73 2gjxH1 PRO 25 HA -1.25 0.04 0.32 -0.51 4.44 3.05 2gjxH1 PRO 25 HB2 -0.25 0.06 0.03 -0.04 2.28 2.08 2gjxH1 PRO 25 HB3 -0.54 -0.06 0.03 -0.04 2.02 1.41 2gjxH1 PRO 25 HG2 -0.87 0.04 -0.17 -0.04 2.03 0.98 2gjxH1 PRO 25 HG3 -0.47 0.03 -0.07 -0.04 2.03 1.48 2gjxH1 PRO 25 HD2 -0.50 0.21 0.22 -0.04 3.68 3.57 2gjxH1 PRO 25 HD3 -0.30 -0.01 0.04 -0.04 3.65 3.34 2gjxH1 TRP 26 H -0.18 0.06 0.10 -0.55 7.97 7.41 2gjxH1 TRP 26 HA -0.19 0.21 0.49 -0.75 4.62 4.38 2gjxH1 TRP 26 HB2 -0.17 -0.00 0.08 -0.04 3.23 3.10 2gjxH1 TRP 26 HB3 -0.06 -0.07 0.13 -0.04 3.23 3.19 2gjxH1 TRP 26 HD1 0.05 -0.04 -0.06 -0.04 7.22 7.13 2gjxH1 TRP 26 HE1 0.07 -0.08 -0.04 -0.04 10.20 10.12 2gjxH1 TRP 26 HE3 -0.24 0.21 -0.04 -0.04 7.59 7.47 2gjxH1 TRP 26 HZ2 0.12 -0.05 -0.03 -0.04 7.44 7.45 2gjxH1 TRP 26 HZ3 -0.37 0.09 -0.02 -0.04 7.13 6.78 2gjxH1 TRP 26 HH2 -0.28 -0.05 -0.05 -0.04 7.19 6.78 2gjxH1 PRO 27 HA 0.08 0.07 0.30 -0.51 4.44 4.37 2gjxH1 PRO 27 HB2 -0.25 -0.03 -0.28 -0.04 2.28 1.67 2gjxH1 PRO 27 HB3 -0.07 -0.04 -0.03 -0.04 2.02 1.84 2gjxH1 PRO 27 HG2 -0.27 0.01 -0.05 -0.04 2.03 1.68 2gjxH1 PRO 27 HG3 -0.15 0.12 -0.03 -0.04 2.03 1.93 2gjxH1 PRO 27 HD2 -1.98 0.03 0.08 -0.04 3.68 1.77 2gjxH1 PRO 27 HD3 -0.55 0.35 0.18 -0.04 3.65 3.58 2gjxH1 GLN 28 H -0.17 0.06 0.20 -0.55 8.47 8.02 2gjxH1 GLN 28 HA -0.13 0.04 0.58 -0.75 4.36 4.11 2gjxH1 GLN 28 HB2 -0.40 0.15 0.33 -0.04 2.15 2.19 2gjxH1 GLN 28 HB3 -0.34 -0.04 0.10 -0.04 2.02 1.70 2gjxH1 GLN 28 HG2 -0.67 -0.01 0.18 -0.04 2.40 1.86 2gjxH1 GLN 28 HG3 -2.35 0.00 0.13 -0.04 2.39 0.14 2gjxH1 GLN 28 HE21 -0.31 -0.09 -0.16 -0.04 6.97 6.36 2gjxH1 GLN 28 HE22 -0.63 0.37 0.05 -0.04 7.69 7.44 2gjxH1 ASN 29 H -0.09 0.23 0.04 -0.55 8.53 8.16 2gjxH1 ASN 29 HA 0.04 0.16 0.88 -0.75 4.76 5.08 2gjxH1 ASN 29 HB2 -0.01 -0.09 0.25 -0.04 2.88 2.99 2gjxH1 ASN 29 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 2gjxH1 ASN 29 HD21 0.06 -0.05 -0.08 -0.04 7.03 6.91 2gjxH1 ASN 29 HD22 0.04 0.17 0.06 -0.04 7.74 7.97 2gjxH1 PHE 30 H 0.14 0.23 0.06 -0.55 8.34 8.21 2gjxH1 PHE 30 HA -0.14 0.24 1.08 -0.75 4.62 5.04 2gjxH1 PHE 30 HB2 -0.68 0.01 -0.22 -0.04 3.15 2.22 2gjxH1 PHE 30 HB3 -0.15 -0.02 0.04 -0.04 3.06 2.89 2gjxH1 PHE 30 HD2 -0.09 -0.05 -0.15 -0.04 7.28 6.95 2gjxH1 PHE 30 HE2 0.01 0.00 -0.11 -0.04 7.38 7.25 2gjxH1 PHE 30 HZ 0.00 0.05 -0.09 -0.04 7.32 7.25 2gjxH1 GLN 31 H -0.53 0.45 0.21 -0.55 8.47 8.06 2gjxH1 GLN 31 HA -0.06 0.13 0.96 -0.75 4.36 4.65 2gjxH1 GLN 31 HB2 -0.14 0.04 0.21 -0.04 2.15 2.22 2gjxH1 GLN 31 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.90 2gjxH1 GLN 31 HG2 -0.02 -0.02 -0.33 -0.04 2.40 1.99 2gjxH1 GLN 31 HG3 -0.03 -0.05 -0.05 -0.04 2.39 2.22 2gjxH1 GLN 31 HE21 0.04 -0.04 0.04 -0.04 6.97 6.97 2gjxH1 GLN 31 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 2gjxH1 THR 32 H -0.01 0.17 0.15 -0.55 8.28 8.05 2gjxH1 THR 32 HA -0.16 0.32 1.13 -0.75 4.39 4.93 2gjxH1 THR 32 HB 0.21 -0.00 -0.08 -0.04 4.32 4.41 2gjxH1 THR 32 HG23 0.24 -0.02 -0.05 -0.04 1.22 1.35 2gjxH1 SER 33 H 0.02 0.47 0.27 -0.55 8.46 8.68 2gjxH1 SER 33 HA 0.02 0.15 0.91 -0.75 4.49 4.81 2gjxH1 SER 33 HB2 0.02 0.05 -0.01 -0.04 3.95 3.96 2gjxH1 SER 33 HB3 0.05 0.10 0.18 -0.04 3.93 4.22 2gjxH1 ASP 34 H 0.00 0.11 0.17 -0.55 8.40 8.13 2gjxH1 ASP 34 HA -0.01 0.25 0.73 -0.75 4.63 4.84 2gjxH1 ASP 34 HB2 -0.02 -0.04 0.10 -0.04 2.71 2.71 2gjxH1 ASP 34 HB3 -0.03 0.01 0.11 -0.04 2.70 2.75 2gjxH1 GLN 35 H 0.01 -0.04 -0.11 -0.55 8.47 7.78 2gjxH1 GLN 35 HA -0.09 0.04 0.53 -0.75 4.36 4.09 2gjxH1 GLN 35 HB2 0.03 -0.08 0.14 -0.04 2.15 2.19 2gjxH1 GLN 35 HB3 -0.20 0.14 -0.03 -0.04 2.02 1.90 2gjxH1 GLN 35 HG2 -0.06 0.04 0.06 -0.04 2.40 2.40 2gjxH1 GLN 35 HG3 -0.01 -0.08 0.08 -0.04 2.39 2.34 2gjxH1 GLN 35 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 2gjxH1 GLN 35 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 2gjxH1 ARG 36 H -0.20 0.09 0.23 -0.55 8.46 8.03 2gjxH1 ARG 36 HA 0.05 0.23 0.74 -0.75 4.34 4.61 2gjxH1 ARG 36 HB2 -0.32 -0.06 0.09 -0.04 1.90 1.58 2gjxH1 ARG 36 HB3 -0.64 0.02 -0.05 -0.04 1.80 1.08 2gjxH1 ARG 36 HG2 0.02 0.00 -0.11 -0.04 1.67 1.54 2gjxH1 ARG 36 HG3 0.03 0.12 -0.27 -0.04 1.67 1.51 2gjxH1 ARG 36 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.12 2gjxH1 ARG 36 HD3 -0.14 0.02 0.03 -0.04 3.22 3.08 2gjxH1 TYR 37 H 0.34 0.18 0.20 -0.55 8.29 8.45 2gjxH1 TYR 37 HA 0.15 0.32 0.81 -0.75 4.56 5.08 2gjxH1 TYR 37 HB2 0.13 0.06 0.07 -0.04 3.06 3.27 2gjxH1 TYR 37 HB3 0.11 -0.07 -0.13 -0.04 2.98 2.85 2gjxH1 TYR 37 HD2 0.10 0.17 -0.29 -0.04 7.15 7.09 2gjxH1 TYR 37 HE2 0.06 -0.08 -0.22 -0.04 6.85 6.57 2gjxH1 VAL 38 H 0.19 0.57 0.38 -0.55 8.24 8.82 2gjxH1 VAL 38 HA -0.35 0.26 0.75 -0.75 4.13 4.03 2gjxH1 VAL 38 HB -0.02 -0.08 0.16 -0.04 2.12 2.15 2gjxH1 VAL 38 HG13 -0.58 -0.00 -0.03 -0.04 0.97 0.32 2gjxH1 VAL 38 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 2gjxH1 LEU 39 H -0.40 0.41 1.39 -0.55 8.37 9.22 2gjxH1 LEU 39 HA -0.09 0.26 1.01 -0.75 4.35 4.78 2gjxH1 LEU 39 HB2 -0.17 -0.05 -0.17 -0.04 1.64 1.20 2gjxH1 LEU 39 HB3 -0.34 -0.03 0.07 -0.04 1.64 1.30 2gjxH1 LEU 39 HG -0.05 0.01 -0.33 -0.04 1.64 1.23 2gjxH1 LEU 39 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.64 2gjxH1 LEU 39 HD23 -0.04 0.06 -0.02 -0.04 0.89 0.85 2gjxH1 TYR 40 H -0.04 0.25 0.03 -0.55 8.29 7.98 2gjxH1 TYR 40 HA -0.25 0.23 0.83 -0.75 4.56 4.61 2gjxH1 TYR 40 HB2 -0.11 0.02 0.09 -0.04 3.06 3.02 2gjxH1 TYR 40 HB3 -0.14 -0.06 0.04 -0.04 2.98 2.77 2gjxH1 TYR 40 HD2 -0.07 0.00 -0.15 -0.04 7.15 6.89 2gjxH1 TYR 40 HE2 -0.04 -0.02 -0.13 -0.04 6.85 6.63 2gjxH1 PRO 41 HA -2.05 0.13 0.33 -0.51 4.44 2.34 2gjxH1 PRO 41 HB2 -0.35 -0.06 0.10 -0.04 2.28 1.93 2gjxH1 PRO 41 HB3 -0.52 0.14 0.07 -0.04 2.02 1.67 2gjxH1 PRO 41 HG2 -0.55 0.04 0.09 -0.04 2.03 1.57 2gjxH1 PRO 41 HG3 -1.63 0.12 0.08 -0.04 2.03 0.56 2gjxH1 PRO 41 HD2 -0.36 0.08 0.16 -0.04 3.68 3.53 2gjxH1 PRO 41 HD3 -0.67 0.21 -0.22 -0.04 3.65 2.93 2gjxH1 ASN 42 H -0.20 0.04 -0.15 -0.55 8.53 7.68 2gjxH1 ASN 42 HA -0.08 0.20 0.45 -0.75 4.76 4.57 2gjxH1 ASN 42 HB2 -0.06 -0.05 0.02 -0.04 2.88 2.74 2gjxH1 ASN 42 HB3 -0.04 0.00 0.08 -0.04 2.79 2.80 2gjxH1 ASN 42 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 2gjxH1 ASN 42 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.64 2gjxH1 ASN 43 H -0.10 0.28 -0.19 -0.55 8.53 7.97 2gjxH1 ASN 43 HA -0.06 0.20 0.94 -0.75 4.76 5.09 2gjxH1 ASN 43 HB2 -0.07 -0.03 0.04 -0.04 2.88 2.78 2gjxH1 ASN 43 HB3 -0.09 -0.02 0.07 -0.04 2.79 2.72 2gjxH1 ASN 43 HD21 -0.05 -0.06 -0.06 -0.04 7.03 6.82 2gjxH1 ASN 43 HD22 -0.05 0.09 0.05 -0.04 7.74 7.79 2gjxH1 PHE 44 H -0.08 0.33 0.03 -0.55 8.34 8.07 2gjxH1 PHE 44 HA -0.17 0.13 0.47 -0.75 4.62 4.30 2gjxH1 PHE 44 HB2 -0.36 -0.14 -0.04 -0.04 3.15 2.57 2gjxH1 PHE 44 HB3 -0.43 0.10 0.05 -0.04 3.06 2.74 2gjxH1 PHE 44 HD2 -0.14 0.00 -0.22 -0.04 7.28 6.89 2gjxH1 PHE 44 HE2 -0.62 -0.00 -0.27 -0.04 7.38 6.45 2gjxH1 PHE 44 HZ -0.26 -0.02 -0.21 -0.04 7.32 6.79 2gjxH1 GLN 45 H -0.74 0.33 0.33 -0.55 8.47 7.85 2gjxH1 GLN 45 HA -0.26 0.17 0.90 -0.75 4.36 4.42 2gjxH1 GLN 45 HB2 -0.10 -0.00 0.04 -0.04 2.15 2.04 2gjxH1 GLN 45 HB3 -0.12 0.09 -0.12 -0.04 2.02 1.84 2gjxH1 GLN 45 HG2 -0.24 0.16 0.16 -0.04 2.40 2.44 2gjxH1 GLN 45 HG3 -0.24 -0.11 -0.08 -0.04 2.39 1.92 2gjxH1 GLN 45 HE21 -0.06 -0.06 -0.02 -0.04 6.97 6.78 2gjxH1 GLN 45 HE22 -0.11 -0.04 -0.03 -0.04 7.69 7.47 2gjxH1 PHE 46 H -0.04 0.17 0.16 -0.55 8.34 8.08 2gjxH1 PHE 46 HA -0.51 0.17 0.90 -0.75 4.62 4.43 2gjxH1 PHE 46 HB2 -1.22 -0.07 0.07 -0.04 3.15 1.90 2gjxH1 PHE 46 HB3 -1.36 0.02 0.02 -0.04 3.06 1.70 2gjxH1 PHE 46 HD2 -0.36 -0.01 -0.00 -0.04 7.28 6.87 2gjxH1 PHE 46 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.28 2gjxH1 PHE 46 HZ 0.20 0.06 -0.19 -0.04 7.32 7.35 2gjxH1 GLN 47 H -0.20 0.48 0.25 -0.55 8.47 8.45 2gjxH1 GLN 47 HA 0.05 0.13 0.77 -0.75 4.36 4.55 2gjxH1 GLN 47 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 2gjxH1 GLN 47 HB3 -0.05 0.04 -0.24 -0.04 2.02 1.73 2gjxH1 GLN 47 HG2 -0.11 -0.02 -0.13 -0.04 2.40 2.10 2gjxH1 GLN 47 HG3 -0.03 -0.00 -0.34 -0.04 2.39 1.98 2gjxH1 GLN 47 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.81 2gjxH1 GLN 47 HE22 -0.03 0.03 -0.07 -0.04 7.69 7.58 2gjxH1 TYR 48 H 0.24 0.11 0.16 -0.55 8.29 8.25 2gjxH1 TYR 48 HA 0.08 0.25 0.86 -0.75 4.56 5.00 2gjxH1 TYR 48 HB2 0.02 -0.06 0.09 -0.04 3.06 3.08 2gjxH1 TYR 48 HB3 0.02 0.27 0.16 -0.04 2.98 3.39 2gjxH1 TYR 48 HD2 0.04 0.05 -0.04 -0.04 7.15 7.16 2gjxH1 TYR 48 HE2 -0.16 -0.04 -0.11 -0.04 6.85 6.49 2gjxH1 ASP 49 H 0.13 0.40 0.24 -0.55 8.40 8.62 2gjxH1 ASP 49 HA 0.04 0.06 0.58 -0.75 4.63 4.56 2gjxH1 ASP 49 HB2 0.03 0.00 -0.06 -0.04 2.71 2.64 2gjxH1 ASP 49 HB3 0.05 0.03 -0.09 -0.04 2.70 2.65 2gjxH1 VAL 50 H 0.02 0.11 0.13 -0.55 8.24 7.95 2gjxH1 VAL 50 HA 0.02 0.14 0.42 -0.75 4.13 3.95 2gjxH1 VAL 50 HB 0.01 0.02 0.13 -0.04 2.12 2.24 2gjxH1 VAL 50 HG13 0.01 -0.00 0.02 -0.04 0.97 0.95 2gjxH1 VAL 50 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 2gjxH1 SER 51 H 0.01 0.00 -0.28 -0.55 8.46 7.65 2gjxH1 SER 51 HA -0.00 0.23 0.75 -0.75 4.49 4.72 2gjxH1 SER 51 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 2gjxH1 SER 51 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2gjxH1 SER 52 H 0.01 0.46 -0.36 -0.55 8.46 8.02 2gjxH1 SER 52 HA 0.01 0.14 0.88 -0.75 4.49 4.77 2gjxH1 SER 52 HB2 0.06 -0.17 0.01 -0.04 3.95 3.80 2gjxH1 SER 52 HB3 0.06 0.34 0.12 -0.04 3.93 4.42 2gjxH1 ALA 53 H -0.00 0.57 0.22 -0.55 8.40 8.64 2gjxH1 ALA 53 HA -0.04 0.01 0.47 -0.75 4.34 4.03 2gjxH1 ALA 53 HB3 -0.03 0.02 -0.15 -0.04 1.41 1.21 2gjxH1 ALA 54 H -0.01 -0.08 0.00 -0.55 8.40 7.77 2gjxH1 ALA 54 HA -0.13 0.16 0.63 -0.75 4.34 4.25 2gjxH1 ALA 54 HB3 0.06 -0.05 0.05 -0.04 1.41 1.43 2gjxH1 GLN 55 H -0.35 0.26 0.19 -0.55 8.47 8.03 2gjxH1 GLN 55 HA -0.77 0.11 0.71 -0.75 4.36 3.66 2gjxH1 GLN 55 HB2 -0.18 0.14 -0.31 -0.04 2.15 1.75 2gjxH1 GLN 55 HB3 -0.22 0.03 -0.05 -0.04 2.02 1.75 2gjxH1 GLN 55 HG2 -0.11 -0.05 0.01 -0.04 2.40 2.21 2gjxH1 GLN 55 HG3 -0.19 -0.05 0.11 -0.04 2.39 2.23 2gjxH1 GLN 55 HE21 0.00 0.07 -0.03 -0.04 6.97 6.98 2gjxH1 GLN 55 HE22 -0.03 -0.11 0.02 -0.04 7.69 7.53 2gjxH1 PRO 56 HA -0.23 -0.09 0.46 -0.51 4.44 4.06 2gjxH1 PRO 56 HB2 -0.10 0.05 0.04 -0.04 2.28 2.23 2gjxH1 PRO 56 HB3 -0.04 0.02 0.10 -0.04 2.02 2.05 2gjxH1 PRO 56 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 2gjxH1 PRO 56 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 2gjxH1 PRO 56 HD2 -0.24 0.16 0.21 -0.04 3.68 3.78 2gjxH1 PRO 56 HD3 -0.50 0.10 0.17 -0.04 3.65 3.39 2gjxH1 GLY 57 H -0.12 0.05 0.23 -0.55 8.43 8.04 2gjxH1 GLY 57 HA2 -0.08 -0.01 0.36 -0.51 4.01 3.77 2gjxH1 GLY 57 HA3 -0.10 0.21 0.85 -0.51 4.01 4.46 2gjxH1 CYS 58 H -0.17 -0.07 0.11 -0.55 8.50 7.81 2gjxH1 CYS 58 HA -0.13 0.26 0.83 -0.75 4.58 4.78 2gjxH1 CYS 58 HB2 -0.32 0.48 0.05 -0.04 2.97 3.14 2gjxH1 CYS 58 HB3 -0.13 -0.16 0.17 -0.04 2.97 2.80 2gjxH1 SER 59 H -0.08 0.46 0.11 -0.55 8.46 8.40 2gjxH1 SER 59 HA -0.06 0.01 0.22 -0.75 4.49 3.91 2gjxH1 SER 59 HB2 -0.02 0.02 0.00 -0.04 3.95 3.91 2gjxH1 SER 59 HB3 -0.03 0.06 0.15 -0.04 3.93 4.07 2gjxH1 VAL 60 H -0.07 0.06 -0.04 -0.55 8.24 7.64 2gjxH1 VAL 60 HA -0.01 0.14 0.43 -0.75 4.13 3.94 2gjxH1 VAL 60 HB -0.17 -0.20 0.16 -0.04 2.12 1.86 2gjxH1 VAL 60 HG13 -0.02 0.07 -0.09 -0.04 0.97 0.90 2gjxH1 VAL 60 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.85 2gjxH1 LEU 61 H -0.11 0.01 -0.09 -0.55 8.37 7.63 2gjxH1 LEU 61 HA -0.05 0.10 0.47 -0.75 4.35 4.11 2gjxH1 LEU 61 HB2 -0.07 -0.03 0.13 -0.04 1.64 1.63 2gjxH1 LEU 61 HB3 -0.45 0.03 -0.04 -0.04 1.64 1.13 2gjxH1 LEU 61 HG 0.13 0.05 -0.02 -0.04 1.64 1.75 2gjxH1 LEU 61 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.81 2gjxH1 LEU 61 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.93 2gjxH1 ASP 62 H -0.20 0.80 0.04 -0.55 8.40 8.50 2gjxH1 ASP 62 HA -0.52 -0.00 0.18 -0.75 4.63 3.54 2gjxH1 ASP 62 HB2 -0.06 0.04 -0.05 -0.04 2.71 2.60 2gjxH1 ASP 62 HB3 -0.11 -0.05 0.09 -0.04 2.70 2.59 2gjxH1 GLU 63 H -0.07 0.38 -0.57 -0.55 8.60 7.79 2gjxH1 GLU 63 HA -0.01 0.08 0.82 -0.75 4.29 4.43 2gjxH1 GLU 63 HB2 -0.04 0.21 0.19 -0.04 2.09 2.42 2gjxH1 GLU 63 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.89 2gjxH1 GLU 63 HG2 -0.03 0.07 -0.00 -0.04 2.34 2.33 2gjxH1 GLU 63 HG3 -0.03 -0.03 0.00 -0.04 2.34 2.24 2gjxH1 ALA 64 H 0.01 0.49 0.19 -0.55 8.40 8.54 2gjxH1 ALA 64 HA 0.08 0.03 0.43 -0.75 4.34 4.12 2gjxH1 ALA 64 HB3 0.15 0.04 0.14 -0.04 1.41 1.70 2gjxH1 PHE 65 H 0.25 0.72 -0.12 -0.55 8.34 8.64 2gjxH1 PHE 65 HA -0.71 0.01 0.33 -0.75 4.62 3.50 2gjxH1 PHE 65 HB2 -0.07 0.05 0.00 -0.04 3.15 3.10 2gjxH1 PHE 65 HB3 -0.03 0.01 -0.06 -0.04 3.06 2.94 2gjxH1 PHE 65 HD2 -0.16 0.04 -0.03 -0.04 7.28 7.08 2gjxH1 PHE 65 HE2 -0.42 -0.02 -0.22 -0.04 7.38 6.69 2gjxH1 PHE 65 HZ -0.87 -0.01 -0.22 -0.04 7.32 6.18 2gjxH1 GLN 66 H 0.13 0.27 -0.31 -0.55 8.47 8.02 2gjxH1 GLN 66 HA 0.16 0.05 0.49 -0.75 4.36 4.30 2gjxH1 GLN 66 HB2 0.06 0.10 0.20 -0.04 2.15 2.47 2gjxH1 GLN 66 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 2gjxH1 GLN 66 HG2 0.12 -0.00 0.05 -0.04 2.40 2.53 2gjxH1 GLN 66 HG3 0.07 -0.04 0.06 -0.04 2.39 2.44 2gjxH1 GLN 66 HE21 0.12 0.03 0.00 -0.04 6.97 7.08 2gjxH1 GLN 66 HE22 0.15 -0.03 -0.02 -0.04 7.69 7.75 2gjxH1 ARG 67 H 0.03 0.81 0.02 -0.55 8.46 8.77 2gjxH1 ARG 67 HA -0.03 -0.01 0.44 -0.75 4.34 3.98 2gjxH1 ARG 67 HB2 -0.08 -0.05 0.02 -0.04 1.90 1.75 2gjxH1 ARG 67 HB3 -0.09 0.02 0.15 -0.04 1.80 1.84 2gjxH1 ARG 67 HG2 -0.42 0.05 -0.22 -0.04 1.67 1.04 2gjxH1 ARG 67 HG3 -0.15 -0.05 0.01 -0.04 1.67 1.43 2gjxH1 ARG 67 HD2 -0.23 0.02 -0.06 -0.04 3.22 2.92 2gjxH1 ARG 67 HD3 -0.17 -0.07 -0.05 -0.04 3.22 2.89 2gjxH1 TYR 68 H 0.11 0.88 -0.02 -0.55 8.29 8.70 2gjxH1 TYR 68 HA 0.01 0.06 0.51 -0.75 4.56 4.39 2gjxH1 TYR 68 HB2 -0.17 0.12 0.05 -0.04 3.06 3.02 2gjxH1 TYR 68 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.95 2gjxH1 TYR 68 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.09 2gjxH1 TYR 68 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2gjxH1 ARG 69 H 0.21 0.39 -0.25 -0.55 8.46 8.26 2gjxH1 ARG 69 HA 0.31 0.04 0.48 -0.75 4.34 4.41 2gjxH1 ARG 69 HB2 0.45 0.02 0.12 -0.04 1.90 2.45 2gjxH1 ARG 69 HB3 0.60 0.10 0.15 -0.04 1.80 2.60 2gjxH1 ARG 69 HG2 0.20 0.06 0.19 -0.04 1.67 2.08 2gjxH1 ARG 69 HG3 0.19 0.03 -0.34 -0.04 1.67 1.50 2gjxH1 ARG 69 HD2 0.25 -0.07 -0.01 -0.04 3.22 3.34 2gjxH1 ARG 69 HD3 0.15 -0.08 0.00 -0.04 3.22 3.25 2gjxH1 ASP 70 H 0.07 0.28 -0.53 -0.55 8.40 7.67 2gjxH1 ASP 70 HA 0.06 0.15 0.43 -0.75 4.63 4.52 2gjxH1 ASP 70 HB2 0.04 0.05 0.07 -0.04 2.71 2.83 2gjxH1 ASP 70 HB3 -0.00 0.17 0.12 -0.04 2.70 2.94 2gjxH1 LEU 71 H -0.04 0.31 -0.06 -0.55 8.37 8.04 2gjxH1 LEU 71 HA -0.08 0.03 0.38 -0.75 4.35 3.93 2gjxH1 LEU 71 HB2 -0.06 0.04 0.14 -0.04 1.64 1.72 2gjxH1 LEU 71 HB3 -0.11 0.03 -0.05 -0.04 1.64 1.47 2gjxH1 LEU 71 HG -0.14 -0.00 0.04 -0.04 1.64 1.49 2gjxH1 LEU 71 HD13 -0.07 0.06 0.02 -0.04 0.93 0.90 2gjxH1 LEU 71 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 2gjxH1 LEU 72 H -0.18 0.28 -0.38 -0.55 8.37 7.54 2gjxH1 LEU 72 HA -0.30 0.12 0.58 -0.75 4.35 4.00 2gjxH1 LEU 72 HB2 -0.83 0.05 0.10 -0.04 1.64 0.92 2gjxH1 LEU 72 HB3 -2.04 -0.08 -0.07 -0.04 1.64 -0.59 2gjxH1 LEU 72 HG -0.30 0.03 0.04 -0.04 1.64 1.36 2gjxH1 LEU 72 HD13 -0.01 0.06 -0.04 -0.04 0.93 0.91 2gjxH1 LEU 72 HD23 -0.08 -0.03 -0.08 -0.04 0.89 0.67 2gjxH1 PHE 73 H -0.27 0.40 -0.31 -0.55 8.34 7.62 2gjxH1 PHE 73 HA -0.05 0.13 0.87 -0.75 4.62 4.82 2gjxH1 PHE 73 HB2 -0.06 0.11 0.24 -0.04 3.15 3.40 2gjxH1 PHE 73 HB3 -0.18 -0.16 0.06 -0.04 3.06 2.74 2gjxH1 PHE 73 HD2 -0.34 0.11 -0.01 -0.04 7.28 7.00 2gjxH1 PHE 73 HE2 -0.38 -0.02 -0.08 -0.04 7.38 6.86 2gjxH1 PHE 73 HZ -0.72 -0.02 -0.11 -0.04 7.32 6.44 2gjxH1 GLY 74 H 0.05 0.25 -0.18 -0.55 8.43 8.00 2gjxH1 GLY 74 HA2 0.06 0.03 0.40 -0.51 4.01 3.99 2gjxH1 GLY 74 HA3 0.04 0.14 0.21 -0.51 4.01 3.88 2gjxH1 THR 89 HA 0.10 -0.08 0.22 -0.75 4.39 3.88 2gjxH1 THR 89 HB 0.19 0.05 -0.02 -0.04 4.32 4.49 2gjxH1 THR 89 HG23 0.22 0.02 0.07 -0.04 1.22 1.49 2gjxH1 LEU 90 H 0.17 0.18 0.16 -0.55 8.37 8.34 2gjxH1 LEU 90 HA 0.21 0.11 0.97 -0.75 4.35 4.89 2gjxH1 LEU 90 HB2 0.30 0.09 -0.05 -0.04 1.64 1.94 2gjxH1 LEU 90 HB3 0.22 0.01 -0.09 -0.04 1.64 1.73 2gjxH1 LEU 90 HG 0.11 -0.02 -0.01 -0.04 1.64 1.69 2gjxH1 LEU 90 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 2gjxH1 LEU 90 HD23 0.10 -0.03 -0.01 -0.04 0.89 0.91 2gjxH1 GLU 91 H 0.17 0.62 0.12 -0.55 8.60 8.97 2gjxH1 GLU 91 HA 0.07 0.11 0.92 -0.75 4.29 4.63 2gjxH1 GLU 91 HB2 0.14 0.04 0.07 -0.04 2.09 2.30 2gjxH1 GLU 91 HB3 0.08 0.06 0.03 -0.04 1.99 2.11 2gjxH1 GLU 91 HG2 -0.00 -0.10 -0.37 -0.04 2.34 1.83 2gjxH1 GLU 91 HG3 -0.25 0.03 -0.13 -0.04 2.34 1.95 2gjxH1 LYS 92 H 0.04 0.17 0.07 -0.55 8.42 8.14 2gjxH1 LYS 92 HA 0.16 0.15 0.76 -0.75 4.32 4.64 2gjxH1 LYS 92 HB2 0.04 -0.03 -0.05 -0.04 1.87 1.79 2gjxH1 LYS 92 HB3 -0.05 0.00 0.02 -0.04 1.79 1.73 2gjxH1 LYS 92 HG2 -0.09 0.09 0.06 -0.04 1.46 1.48 2gjxH1 LYS 92 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 2gjxH1 LYS 92 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.46 2gjxH1 LYS 92 HD3 -0.16 -0.03 -0.05 -0.04 1.68 1.40 2gjxH1 LYS 92 HE2 -0.10 0.06 -0.01 -0.04 2.99 2.90 2gjxH1 LYS 92 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.79 2gjxH1 ASN 93 H -0.06 0.17 -0.13 -0.55 8.53 7.97 2gjxH1 ASN 93 HA -0.70 0.28 0.76 -0.75 4.76 4.35 2gjxH1 ASN 93 HB2 -0.20 0.02 -0.34 -0.04 2.88 2.32 2gjxH1 ASN 93 HB3 -0.15 -0.08 -0.09 -0.04 2.79 2.43 2gjxH1 ASN 93 HD21 -0.14 -0.05 -0.13 -0.04 7.03 6.67 2gjxH1 ASN 93 HD22 -0.14 -0.04 -0.09 -0.04 7.74 7.44 2gjxH1 VAL 94 H -0.54 0.39 0.22 -0.55 8.24 7.76 2gjxH1 VAL 94 HA -0.14 0.27 0.96 -0.75 4.13 4.47 2gjxH1 VAL 94 HB -0.19 0.03 -0.09 -0.04 2.12 1.84 2gjxH1 VAL 94 HG13 -0.55 -0.01 0.01 -0.04 0.97 0.38 2gjxH1 VAL 94 HG23 -0.36 0.02 -0.16 -0.04 0.95 0.41 2gjxH1 LEU 95 H -0.10 0.45 0.26 -0.55 8.37 8.43 2gjxH1 LEU 95 HA -0.09 0.18 0.59 -0.75 4.35 4.27 2gjxH1 LEU 95 HB2 -0.04 -0.10 0.07 -0.04 1.64 1.53 2gjxH1 LEU 95 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.51 2gjxH1 LEU 95 HG -0.06 0.05 -0.04 -0.04 1.64 1.55 2gjxH1 LEU 95 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 2gjxH1 LEU 95 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 2gjxH1 VAL 96 H -0.03 0.44 0.33 -0.55 8.24 8.43 2gjxH1 VAL 96 HA -0.02 0.31 1.01 -0.75 4.13 4.68 2gjxH1 VAL 96 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 2gjxH1 VAL 96 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 2gjxH1 VAL 96 HG23 -0.15 0.04 -0.18 -0.04 0.95 0.61 2gjxH1 VAL 97 H 0.03 0.51 0.20 -0.55 8.24 8.43 2gjxH1 VAL 97 HA 0.08 0.13 1.00 -0.75 4.13 4.59 2gjxH1 VAL 97 HB 0.04 -0.06 -0.08 -0.04 2.12 1.98 2gjxH1 VAL 97 HG13 0.03 -0.01 0.01 -0.04 0.97 0.95 2gjxH1 VAL 97 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 2gjxH1 SER 98 H 0.06 0.12 0.13 -0.55 8.46 8.23 2gjxH1 SER 98 HA 0.03 0.31 0.75 -0.75 4.49 4.82 2gjxH1 SER 98 HB2 0.01 -0.02 -0.09 -0.04 3.95 3.81 2gjxH1 SER 98 HB3 -0.00 -0.15 0.08 -0.04 3.93 3.82 2gjxH1 VAL 99 H 0.02 0.48 0.31 -0.55 8.24 8.50 2gjxH1 VAL 99 HA 0.01 0.07 0.59 -0.75 4.13 4.04 2gjxH1 VAL 99 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 2gjxH1 VAL 99 HG13 0.02 0.05 0.02 -0.04 0.97 1.02 2gjxH1 VAL 99 HG23 0.02 0.01 0.16 -0.04 0.95 1.09 2gjxH1 VAL 100 H 0.00 0.70 0.26 -0.55 8.24 8.65 2gjxH1 VAL 100 HA -0.00 0.00 0.54 -0.75 4.13 3.92 2gjxH1 VAL 100 HB -0.01 -0.06 0.19 -0.04 2.12 2.20 2gjxH1 VAL 100 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2gjxH1 VAL 100 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 2gjxH1 THR 101 H -0.01 0.07 0.20 -0.55 8.28 7.99 2gjxH1 THR 101 HA -0.03 0.04 0.13 -0.75 4.39 3.78 2gjxH1 THR 101 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 2gjxH1 THR 101 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 2gjxH1 PRO 102 HA -0.05 0.16 0.20 -0.51 4.44 4.24 2gjxH1 PRO 102 HB2 -0.01 -0.04 0.21 -0.04 2.28 2.39 2gjxH1 PRO 102 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2gjxH1 PRO 102 HG2 -0.01 -0.09 0.08 -0.04 2.03 1.96 2gjxH1 PRO 102 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2gjxH1 PRO 102 HD2 -0.02 0.01 -0.44 -0.04 3.68 3.20 2gjxH1 PRO 102 HD3 -0.01 0.08 0.12 -0.04 3.65 3.79 2gjxH1 GLY 103 H -0.06 0.06 0.12 -0.55 8.43 8.01 2gjxH1 GLY 103 HA2 -0.26 0.01 0.35 -0.51 4.01 3.60 2gjxH1 GLY 103 HA3 -0.35 -0.00 0.45 -0.51 4.01 3.61 2gjxH1 CYS 104 H -0.37 0.08 0.19 -0.55 8.50 7.85 2gjxH1 CYS 104 HA -0.16 -0.10 0.38 -0.75 4.58 3.95 2gjxH1 CYS 104 HB2 -0.14 0.23 -0.03 -0.04 2.97 2.99 2gjxH1 CYS 104 HB3 -0.10 0.11 0.28 -0.04 2.97 3.21 2gjxH1 ASN 105 H -0.03 -0.27 -0.62 -0.55 8.53 7.06 2gjxH1 ASN 105 HA 0.05 0.02 0.26 -0.75 4.76 4.33 2gjxH1 ASN 105 HB2 0.02 -0.05 0.15 -0.04 2.88 2.97 2gjxH1 ASN 105 HB3 -0.00 0.16 0.40 -0.04 2.79 3.31 2gjxH1 ASN 105 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.87 2gjxH1 ASN 105 HD22 0.02 -0.03 -0.12 -0.04 7.74 7.57 2gjxH1 GLN 106 H 0.05 -0.04 -0.04 -0.55 8.47 7.89 2gjxH1 GLN 106 HA 0.13 0.12 0.50 -0.75 4.36 4.36 2gjxH1 GLN 106 HB2 0.20 -0.19 0.03 -0.04 2.15 2.15 2gjxH1 GLN 106 HB3 0.29 0.14 0.03 -0.04 2.02 2.44 2gjxH1 GLN 106 HG2 0.05 0.10 0.09 -0.04 2.40 2.59 2gjxH1 GLN 106 HG3 0.06 -0.26 0.14 -0.04 2.39 2.28 2gjxH1 GLN 106 HE21 0.05 0.04 0.04 -0.04 6.97 7.06 2gjxH1 GLN 106 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 2gjxH1 LEU 107 H 0.18 0.14 0.15 -0.55 8.37 8.29 2gjxH1 LEU 107 HA 0.17 0.23 0.84 -0.75 4.35 4.84 2gjxH1 LEU 107 HB2 0.10 -0.07 0.11 -0.04 1.64 1.74 2gjxH1 LEU 107 HB3 0.06 0.11 -0.03 -0.04 1.64 1.74 2gjxH1 LEU 107 HG 0.09 0.02 -0.02 -0.04 1.64 1.69 2gjxH1 LEU 107 HD13 0.08 0.00 0.04 -0.04 0.93 1.01 2gjxH1 LEU 107 HD23 0.11 0.02 -0.18 -0.04 0.89 0.79 2gjxH1 PRO 108 HA -0.53 -0.06 0.45 -0.51 4.44 3.80 2gjxH1 PRO 108 HB2 -0.56 0.14 -0.14 -0.04 2.28 1.68 2gjxH1 PRO 108 HB3 -1.82 -0.00 0.01 -0.04 2.02 0.17 2gjxH1 PRO 108 HG2 -0.28 -0.00 -0.17 -0.04 2.03 1.53 2gjxH1 PRO 108 HG3 -0.61 0.07 -0.16 -0.04 2.03 1.29 2gjxH1 PRO 108 HD2 -0.11 0.09 0.20 -0.04 3.68 3.83 2gjxH1 PRO 108 HD3 -0.46 0.17 0.11 -0.04 3.65 3.43 2gjxH1 THR 109 H -0.11 0.09 0.18 -0.55 8.28 7.88 2gjxH1 THR 109 HA 0.03 0.23 0.88 -0.75 4.39 4.78 2gjxH1 THR 109 HB 0.06 -0.15 0.18 -0.04 4.32 4.37 2gjxH1 THR 109 HG23 0.06 0.08 -0.14 -0.04 1.22 1.17 2gjxH1 LEU 110 H 0.14 0.12 0.14 -0.55 8.37 8.23 2gjxH1 LEU 110 HA 0.08 0.23 0.48 -0.75 4.35 4.38 2gjxH1 LEU 110 HB2 0.17 -0.02 0.06 -0.04 1.64 1.81 2gjxH1 LEU 110 HB3 0.21 -0.05 0.09 -0.04 1.64 1.84 2gjxH1 LEU 110 HG 0.08 0.03 -0.17 -0.04 1.64 1.55 2gjxH1 LEU 110 HD13 0.11 0.03 -0.06 -0.04 0.93 0.96 2gjxH1 LEU 110 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 2gjxH1 GLU 111 H 0.06 0.00 -0.13 -0.55 8.60 7.98 2gjxH1 GLU 111 HA 0.05 0.28 0.67 -0.75 4.29 4.53 2gjxH1 GLU 111 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 2gjxH1 GLU 111 HB3 0.03 0.00 0.18 -0.04 1.99 2.16 2gjxH1 GLU 111 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 2gjxH1 GLU 111 HG3 0.05 0.11 -0.08 -0.04 2.34 2.38 2gjxH1 SER 112 H 0.05 0.38 -0.67 -0.55 8.46 7.68 2gjxH1 SER 112 HA 0.13 0.03 0.70 -0.75 4.49 4.59 2gjxH1 SER 112 HB2 0.05 -0.22 0.08 -0.04 3.95 3.82 2gjxH1 SER 112 HB3 -0.00 0.24 0.13 -0.04 3.93 4.25 2gjxH1 VAL 113 H 0.12 0.10 0.17 -0.55 8.24 8.08 2gjxH1 VAL 113 HA 0.08 0.15 0.45 -0.75 4.13 4.06 2gjxH1 VAL 113 HB 0.09 -0.08 0.18 -0.04 2.12 2.27 2gjxH1 VAL 113 HG13 0.05 -0.03 -0.03 -0.04 0.97 0.92 2gjxH1 VAL 113 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 2gjxH1 GLU 114 H 0.11 0.26 0.20 -0.55 8.60 8.62 2gjxH1 GLU 114 HA 0.27 0.01 0.76 -0.75 4.29 4.58 2gjxH1 GLU 114 HB2 0.16 0.06 0.12 -0.04 2.09 2.40 2gjxH1 GLU 114 HB3 0.40 0.04 0.13 -0.04 1.99 2.51 2gjxH1 GLU 114 HG2 0.30 -0.14 -0.18 -0.04 2.34 2.27 2gjxH1 GLU 114 HG3 0.17 0.18 -0.10 -0.04 2.34 2.56 2gjxH1 ASN 115 H 0.13 -0.03 -0.16 -0.55 8.53 7.92 2gjxH1 ASN 115 HA 0.17 0.27 0.62 -0.75 4.76 5.07 2gjxH1 ASN 115 HB2 0.07 -0.14 0.11 -0.04 2.88 2.88 2gjxH1 ASN 115 HB3 0.05 0.05 0.03 -0.04 2.79 2.89 2gjxH1 ASN 115 HD21 -0.20 0.03 -0.01 -0.04 7.03 6.81 2gjxH1 ASN 115 HD22 -0.07 -0.02 -0.01 -0.04 7.74 7.60 2gjxH1 TYR 116 H 0.04 0.63 0.43 -0.55 8.29 8.84 2gjxH1 TYR 116 HA 0.08 0.00 0.67 -0.75 4.56 4.56 2gjxH1 TYR 116 HB2 0.09 -0.03 -0.00 -0.04 3.06 3.07 2gjxH1 TYR 116 HB3 0.14 0.07 -0.18 -0.04 2.98 2.96 2gjxH1 TYR 116 HD2 0.19 0.09 -0.24 -0.04 7.15 7.15 2gjxH1 TYR 116 HE2 0.30 0.02 -0.18 -0.04 6.85 6.95 2gjxH1 THR 117 H 0.18 0.86 0.37 -0.55 8.28 9.13 2gjxH1 THR 117 HA -0.10 0.15 1.01 -0.75 4.39 4.69 2gjxH1 THR 117 HB 0.01 0.08 0.13 -0.04 4.32 4.50 2gjxH1 THR 117 HG23 -0.01 -0.05 -0.06 -0.04 1.22 1.06 2gjxH1 LEU 118 H 0.04 0.38 0.21 -0.55 8.37 8.46 2gjxH1 LEU 118 HA 0.13 0.23 1.10 -0.75 4.35 5.06 2gjxH1 LEU 118 HB2 0.31 0.01 -0.07 -0.04 1.64 1.84 2gjxH1 LEU 118 HB3 0.16 -0.06 0.13 -0.04 1.64 1.83 2gjxH1 LEU 118 HG 0.16 -0.03 -0.28 -0.04 1.64 1.46 2gjxH1 LEU 118 HD13 0.21 0.03 -0.13 -0.04 0.93 1.00 2gjxH1 LEU 118 HD23 0.26 0.02 -0.14 -0.04 0.89 0.98 2gjxH1 THR 119 H 0.05 0.53 0.23 -0.55 8.28 8.55 2gjxH1 THR 119 HA 0.01 0.29 1.14 -0.75 4.39 5.07 2gjxH1 THR 119 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 2gjxH1 THR 119 HG23 0.02 -0.04 0.11 -0.04 1.22 1.27 2gjxH1 ILE 120 H 0.01 0.85 0.33 -0.55 8.25 8.89 2gjxH1 ILE 120 HA -0.02 0.21 0.98 -0.75 4.18 4.59 2gjxH1 ILE 120 HB 0.04 -0.11 0.24 -0.04 1.89 2.01 2gjxH1 ILE 120 HG12 0.12 -0.01 -0.14 -0.04 1.49 1.43 2gjxH1 ILE 120 HG13 0.11 -0.12 -0.53 -0.04 1.21 0.63 2gjxH1 ILE 120 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 2gjxH1 ILE 120 HD13 0.25 0.02 -0.11 -0.04 0.88 1.00 2gjxH1 ASN 121 H -0.08 0.90 0.31 -0.55 8.53 9.11 2gjxH1 ASN 121 HA 0.07 0.16 0.63 -0.75 4.76 4.86 2gjxH1 ASN 121 HB2 0.06 -0.20 0.21 -0.04 2.88 2.91 2gjxH1 ASN 121 HB3 0.03 0.16 -0.07 -0.04 2.79 2.87 2gjxH1 ASN 121 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.89 2gjxH1 ASN 121 HD22 0.01 0.10 -0.20 -0.04 7.74 7.61 2gjxH1 ASP 122 H 0.11 0.11 0.15 -0.55 8.40 8.22 2gjxH1 ASP 122 HA 0.23 0.16 0.34 -0.75 4.63 4.60 2gjxH1 ASP 122 HB2 0.07 -0.06 0.10 -0.04 2.71 2.78 2gjxH1 ASP 122 HB3 0.10 0.05 0.06 -0.04 2.70 2.87 2gjxH1 ASP 123 H 0.02 -0.08 -0.17 -0.55 8.40 7.62 2gjxH1 ASP 123 HA 0.01 0.25 0.82 -0.75 4.63 4.95 2gjxH1 ASP 123 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.63 2gjxH1 ASP 123 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 2gjxH1 GLN 124 H -0.02 -0.07 -0.11 -0.55 8.47 7.73 2gjxH1 GLN 124 HA -0.02 0.23 1.00 -0.75 4.36 4.82 2gjxH1 GLN 124 HB2 -0.01 -0.05 -0.03 -0.04 2.15 2.03 2gjxH1 GLN 124 HB3 -0.01 0.01 0.03 -0.04 2.02 2.02 2gjxH1 GLN 124 HG2 -0.00 0.09 -0.14 -0.04 2.40 2.30 2gjxH1 GLN 124 HG3 -0.00 -0.13 -0.26 -0.04 2.39 1.96 2gjxH1 GLN 124 HE21 0.00 0.01 -0.05 -0.04 6.97 6.90 2gjxH1 GLN 124 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 2gjxH1 CYS 125 H -0.03 0.11 0.02 -0.55 8.50 8.06 2gjxH1 CYS 125 HA -0.00 0.19 0.70 -0.75 4.58 4.72 2gjxH1 CYS 125 HB2 -0.05 0.07 -0.03 -0.04 2.97 2.91 2gjxH1 CYS 125 HB3 -0.04 -0.03 0.25 -0.04 2.97 3.12 2gjxH1 LEU 126 H 0.00 0.43 0.20 -0.55 8.37 8.46 2gjxH1 LEU 126 HA -0.03 0.19 0.97 -0.75 4.35 4.74 2gjxH1 LEU 126 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.52 2gjxH1 LEU 126 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 2gjxH1 LEU 126 HG 0.02 0.00 -0.43 -0.04 1.64 1.19 2gjxH1 LEU 126 HD13 0.00 0.03 -0.23 -0.04 0.93 0.70 2gjxH1 LEU 126 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2gjxH1 LEU 127 H -0.03 1.04 0.33 -0.55 8.37 9.16 2gjxH1 LEU 127 HA 0.06 0.20 0.98 -0.75 4.35 4.84 2gjxH1 LEU 127 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 2gjxH1 LEU 127 HB3 -0.05 -0.03 0.28 -0.04 1.64 1.80 2gjxH1 LEU 127 HG -0.08 0.04 -0.13 -0.04 1.64 1.42 2gjxH1 LEU 127 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2gjxH1 LEU 127 HD23 0.10 0.03 -0.11 -0.04 0.89 0.86 2gjxH1 LEU 128 H 0.07 0.55 0.18 -0.55 8.37 8.62 2gjxH1 LEU 128 HA 0.05 0.12 0.90 -0.75 4.35 4.66 2gjxH1 LEU 128 HB2 0.03 -0.06 0.02 -0.04 1.64 1.60 2gjxH1 LEU 128 HB3 0.05 0.03 0.20 -0.04 1.64 1.88 2gjxH1 LEU 128 HG 0.04 -0.04 -0.20 -0.04 1.64 1.40 2gjxH1 LEU 128 HD13 0.03 0.05 0.01 -0.04 0.93 0.98 2gjxH1 LEU 128 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2gjxH1 SER 129 H 0.06 0.48 0.27 -0.55 8.46 8.72 2gjxH1 SER 129 HA 0.16 0.16 1.04 -0.75 4.49 5.09 2gjxH1 SER 129 HB2 0.13 -0.02 -0.11 -0.04 3.95 3.90 2gjxH1 SER 129 HB3 0.11 0.06 -0.32 -0.04 3.93 3.73 2gjxH1 GLU 130 H 0.12 0.59 0.19 -0.55 8.60 8.95 2gjxH1 GLU 130 HA 0.04 0.04 0.65 -0.75 4.29 4.27 2gjxH1 GLU 130 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 2gjxH1 GLU 130 HB3 0.09 0.01 0.17 -0.04 1.99 2.21 2gjxH1 GLU 130 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 2gjxH1 GLU 130 HG3 0.04 -0.06 -0.03 -0.04 2.34 2.25 2gjxH1 THR 131 H 0.09 0.21 0.16 -0.55 8.28 8.19 2gjxH1 THR 131 HA -0.02 0.27 0.95 -0.75 4.39 4.83 2gjxH1 THR 131 HB 0.15 0.06 0.15 -0.04 4.32 4.64 2gjxH1 THR 131 HG23 -0.08 -0.04 0.13 -0.04 1.22 1.19 2gjxH1 VAL 132 H -0.32 0.21 0.13 -0.55 8.24 7.72 2gjxH1 VAL 132 HA -0.18 0.12 0.45 -0.75 4.13 3.77 2gjxH1 VAL 132 HB -1.01 -0.02 0.15 -0.04 2.12 1.21 2gjxH1 VAL 132 HG13 -0.48 -0.02 0.00 -0.04 0.97 0.44 2gjxH1 VAL 132 HG23 -0.26 0.01 0.05 -0.04 0.95 0.71 2gjxH1 TRP 133 H -0.39 0.06 -0.17 -0.55 7.97 6.93 2gjxH1 TRP 133 HA 0.05 0.18 0.47 -0.75 4.62 4.57 2gjxH1 TRP 133 HB2 0.09 0.07 -0.07 -0.04 3.23 3.27 2gjxH1 TRP 133 HB3 0.08 0.20 0.05 -0.04 3.23 3.52 2gjxH1 TRP 133 HD1 0.06 0.04 -0.04 -0.04 7.22 7.23 2gjxH1 TRP 133 HE1 0.04 0.00 -0.10 -0.04 10.20 10.10 2gjxH1 TRP 133 HE3 0.04 0.09 -0.06 -0.04 7.59 7.62 2gjxH1 TRP 133 HZ2 0.03 -0.04 -0.54 -0.04 7.44 6.86 2gjxH1 TRP 133 HZ3 0.02 0.25 0.03 -0.04 7.13 7.38 2gjxH1 TRP 133 HH2 0.02 0.15 -0.08 -0.04 7.19 7.24 2gjxH1 GLY 134 H 0.16 0.02 -0.37 -0.55 8.43 7.69 2gjxH1 GLY 134 HA2 0.26 0.26 0.45 -0.51 4.01 4.48 2gjxH1 GLY 134 HA3 0.21 0.08 0.18 -0.51 4.01 3.97 2gjxH1 ALA 135 H 0.04 0.19 -0.41 -0.55 8.40 7.67 2gjxH1 ALA 135 HA -0.02 0.07 0.43 -0.75 4.34 4.06 2gjxH1 ALA 135 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 2gjxH1 LEU 136 H 0.05 0.25 -0.23 -0.55 8.37 7.90 2gjxH1 LEU 136 HA -0.01 0.01 0.37 -0.75 4.35 3.97 2gjxH1 LEU 136 HB2 0.17 0.15 0.09 -0.04 1.64 2.01 2gjxH1 LEU 136 HB3 0.12 0.13 -0.04 -0.04 1.64 1.81 2gjxH1 LEU 136 HG 0.11 0.02 0.07 -0.04 1.64 1.80 2gjxH1 LEU 136 HD13 0.37 -0.00 -0.17 -0.04 0.93 1.08 2gjxH1 LEU 136 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.91 2gjxH1 ARG 137 H 0.01 0.30 -0.26 -0.55 8.46 7.96 2gjxH1 ARG 137 HA -0.16 0.20 0.40 -0.75 4.34 4.03 2gjxH1 ARG 137 HB2 -0.04 0.04 0.04 -0.04 1.90 1.90 2gjxH1 ARG 137 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.67 2gjxH1 ARG 137 HG2 0.20 0.22 0.14 -0.04 1.67 2.19 2gjxH1 ARG 137 HG3 0.50 -0.04 0.04 -0.04 1.67 2.13 2gjxH1 ARG 137 HD2 -0.15 -0.02 0.00 -0.04 3.22 3.01 2gjxH1 ARG 137 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.18 2gjxH1 GLY 138 H -0.40 0.29 -0.49 -0.55 8.43 7.28 2gjxH1 GLY 138 HA2 -0.88 0.00 0.33 -0.51 4.01 2.95 2gjxH1 GLY 138 HA3 -0.42 0.01 0.20 -0.51 4.01 3.29 2gjxH1 LEU 139 H -0.25 0.65 -0.09 -0.55 8.37 8.13 2gjxH1 LEU 139 HA -0.21 -0.03 0.35 -0.75 4.35 3.70 2gjxH1 LEU 139 HB2 -0.46 0.15 0.11 -0.04 1.64 1.40 2gjxH1 LEU 139 HB3 -0.91 -0.02 -0.05 -0.04 1.64 0.61 2gjxH1 LEU 139 HG -0.20 0.16 -0.02 -0.04 1.64 1.55 2gjxH1 LEU 139 HD13 -0.11 -0.03 -0.14 -0.04 0.93 0.61 2gjxH1 LEU 139 HD23 -0.41 -0.02 -0.08 -0.04 0.89 0.34 2gjxH1 GLU 140 H -0.28 0.45 -0.34 -0.55 8.60 7.89 2gjxH1 GLU 140 HA -0.05 0.00 0.43 -0.75 4.29 3.93 2gjxH1 GLU 140 HB2 0.09 0.04 0.11 -0.04 2.09 2.29 2gjxH1 GLU 140 HB3 -0.11 0.09 0.13 -0.04 1.99 2.07 2gjxH1 GLU 140 HG2 0.04 0.35 0.11 -0.04 2.34 2.80 2gjxH1 GLU 140 HG3 0.02 -0.09 -0.18 -0.04 2.34 2.05 2gjxH1 THR 141 H -0.13 0.40 -0.17 -0.55 8.28 7.83 2gjxH1 THR 141 HA -0.00 0.08 0.36 -0.75 4.39 4.07 2gjxH1 THR 141 HB 0.06 0.04 0.08 -0.04 4.32 4.46 2gjxH1 THR 141 HG23 0.13 -0.03 -0.14 -0.04 1.22 1.13 2gjxH1 PHE 142 H 0.12 0.62 -0.20 -0.55 8.34 8.33 2gjxH1 PHE 142 HA 0.05 -0.03 0.34 -0.75 4.62 4.23 2gjxH1 PHE 142 HB2 0.01 -0.04 0.00 -0.04 3.15 3.08 2gjxH1 PHE 142 HB3 -0.04 0.14 0.08 -0.04 3.06 3.19 2gjxH1 PHE 142 HD2 0.08 0.03 -0.20 -0.04 7.28 7.15 2gjxH1 PHE 142 HE2 0.01 -0.02 -0.14 -0.04 7.38 7.19 2gjxH1 PHE 142 HZ 0.13 -0.02 -0.16 -0.04 7.32 7.23 2gjxH1 SER 143 H 0.08 0.51 -0.29 -0.55 8.46 8.21 2gjxH1 SER 143 HA 0.02 -0.04 0.36 -0.75 4.49 4.08 2gjxH1 SER 143 HB2 0.15 -0.07 0.05 -0.04 3.95 4.05 2gjxH1 SER 143 HB3 0.15 0.02 0.12 -0.04 3.93 4.18 2gjxH1 GLN 144 H 0.04 0.40 -0.30 -0.55 8.47 8.06 2gjxH1 GLN 144 HA 0.06 0.09 0.58 -0.75 4.36 4.33 2gjxH1 GLN 144 HB2 0.06 0.06 0.08 -0.04 2.15 2.31 2gjxH1 GLN 144 HB3 0.12 -0.07 0.15 -0.04 2.02 2.18 2gjxH1 GLN 144 HG2 0.13 -0.07 0.00 -0.04 2.40 2.42 2gjxH1 GLN 144 HG3 0.09 0.28 0.07 -0.04 2.39 2.78 2gjxH1 GLN 144 HE21 -0.01 0.31 0.13 -0.04 6.97 7.36 2gjxH1 GLN 144 HE22 0.18 -0.01 0.04 -0.04 7.69 7.86 2gjxH1 LEU 145 H -0.05 0.34 -0.49 -0.55 8.37 7.63 2gjxH1 LEU 145 HA 0.11 0.12 0.78 -0.75 4.35 4.60 2gjxH1 LEU 145 HB2 -0.10 0.12 0.08 -0.04 1.64 1.70 2gjxH1 LEU 145 HB3 0.08 -0.17 0.11 -0.04 1.64 1.62 2gjxH1 LEU 145 HG 0.08 0.31 -0.08 -0.04 1.64 1.90 2gjxH1 LEU 145 HD13 0.17 -0.05 -0.10 -0.04 0.93 0.90 2gjxH1 LEU 145 HD23 0.18 -0.00 -0.08 -0.04 0.89 0.95 2gjxH1 VAL 146 H -0.05 0.26 -0.18 -0.55 8.24 7.72 2gjxH1 VAL 146 HA 0.04 0.19 0.82 -0.75 4.13 4.42 2gjxH1 VAL 146 HB -0.05 0.13 0.13 -0.04 2.12 2.28 2gjxH1 VAL 146 HG13 0.08 -0.03 -0.08 -0.04 0.97 0.91 2gjxH1 VAL 146 HG23 -0.31 0.02 -0.00 -0.04 0.95 0.61 2gjxH1 TRP 147 H -0.09 0.42 0.36 -0.55 7.97 8.11 2gjxH1 TRP 147 HA -0.01 0.18 0.76 -0.75 4.62 4.80 2gjxH1 TRP 147 HB2 0.03 -0.05 0.02 -0.04 3.23 3.19 2gjxH1 TRP 147 HB3 0.04 0.14 -0.25 -0.04 3.23 3.12 2gjxH1 TRP 147 HD1 0.06 0.37 -0.03 -0.04 7.22 7.58 2gjxH1 TRP 147 HE1 0.08 -0.10 -0.25 -0.04 10.20 9.89 2gjxH1 TRP 147 HE3 0.04 0.22 -0.46 -0.04 7.59 7.35 2gjxH1 TRP 147 HZ2 -0.22 -0.01 -0.14 -0.04 7.44 7.04 2gjxH1 TRP 147 HZ3 0.04 -0.15 -0.14 -0.04 7.13 6.84 2gjxH1 TRP 147 HH2 -0.20 -0.07 -0.08 -0.04 7.19 6.80 2gjxH1 LYS 148 H 0.16 0.20 0.15 -0.55 8.42 8.37 2gjxH1 LYS 148 HA -0.45 0.41 0.91 -0.75 4.32 4.44 2gjxH1 LYS 148 HB2 -0.15 -0.03 0.04 -0.04 1.87 1.69 2gjxH1 LYS 148 HB3 -0.36 -0.06 -0.13 -0.04 1.79 1.20 2gjxH1 LYS 148 HG2 -1.10 0.02 -0.30 -0.04 1.46 0.04 2gjxH1 LYS 148 HG3 -0.34 0.01 -0.13 -0.04 1.46 0.96 2gjxH1 LYS 148 HD2 -0.83 0.15 -0.01 -0.04 1.69 0.95 2gjxH1 LYS 148 HD3 -0.74 0.05 -0.03 -0.04 1.68 0.92 2gjxH1 LYS 148 HE2 -0.15 0.01 -0.01 -0.04 2.99 2.80 2gjxH1 LYS 148 HE3 -0.19 -0.05 -0.02 -0.04 2.99 2.70 2gjxH1 SER 149 H -0.17 0.40 0.14 -0.55 8.46 8.29 2gjxH1 SER 149 HA 0.42 0.19 0.57 -0.75 4.49 4.92 2gjxH1 SER 149 HB2 0.21 -0.10 0.21 -0.04 3.95 4.23 2gjxH1 SER 149 HB3 0.22 0.17 0.10 -0.04 3.93 4.37 2gjxH1 ALA 150 H 0.13 0.15 0.17 -0.55 8.40 8.31 2gjxH1 ALA 150 HA 0.05 0.17 0.45 -0.75 4.34 4.25 2gjxH1 ALA 150 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 2gjxH1 GLU 151 H 0.05 -0.02 -0.19 -0.55 8.60 7.89 2gjxH1 GLU 151 HA 0.01 0.15 0.53 -0.75 4.29 4.22 2gjxH1 GLU 151 HB2 0.01 -0.10 0.02 -0.04 2.09 1.97 2gjxH1 GLU 151 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 2gjxH1 GLU 151 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2gjxH1 GLU 151 HG3 0.03 0.04 -0.01 -0.04 2.34 2.35 2gjxH1 GLY 152 H -0.04 0.15 -0.52 -0.55 8.43 7.47 2gjxH1 GLY 152 HA2 -0.15 0.14 0.20 -0.51 4.01 3.69 2gjxH1 GLY 152 HA3 -0.10 0.16 0.66 -0.51 4.01 4.22 2gjxH1 THR 153 H -0.13 -0.14 -0.10 -0.55 8.28 7.36 2gjxH1 THR 153 HA -0.25 0.12 0.49 -0.75 4.39 4.00 2gjxH1 THR 153 HB -0.22 -0.08 0.07 -0.04 4.32 4.04 2gjxH1 THR 153 HG23 -0.64 0.07 0.03 -0.04 1.22 0.64 2gjxH1 PHE 154 H -0.17 0.11 0.39 -0.55 8.34 8.12 2gjxH1 PHE 154 HA -0.43 0.29 0.68 -0.75 4.62 4.41 2gjxH1 PHE 154 HB2 -0.38 -0.03 0.74 -0.04 3.15 3.44 2gjxH1 PHE 154 HB3 -0.25 0.05 -0.14 -0.04 3.06 2.68 2gjxH1 PHE 154 HD2 -0.11 -0.03 0.08 -0.04 7.28 7.18 2gjxH1 PHE 154 HE2 -0.01 0.07 0.04 -0.04 7.38 7.43 2gjxH1 PHE 154 HZ 0.04 0.02 0.04 -0.04 7.32 7.39 2gjxH1 PHE 155 H -0.52 0.56 0.37 -0.55 8.34 8.21 2gjxH1 PHE 155 HA -0.23 0.43 0.87 -0.75 4.62 4.95 2gjxH1 PHE 155 HB2 -2.03 0.02 -0.06 -0.04 3.15 1.04 2gjxH1 PHE 155 HB3 -0.28 -0.08 -0.02 -0.04 3.06 2.63 2gjxH1 PHE 155 HD2 -0.73 0.03 -0.29 -0.04 7.28 6.24 2gjxH1 PHE 155 HE2 -0.17 -0.08 -0.11 -0.04 7.38 6.98 2gjxH1 PHE 155 HZ -0.10 -0.06 -0.06 -0.04 7.32 7.06 2gjxH1 ILE 156 H 0.27 0.32 0.28 -0.55 8.25 8.57 2gjxH1 ILE 156 HA 0.26 0.29 0.64 -0.75 4.18 4.63 2gjxH1 ILE 156 HB 0.15 -0.04 -0.09 -0.04 1.89 1.88 2gjxH1 ILE 156 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.31 2gjxH1 ILE 156 HG13 -0.01 0.02 -0.55 -0.04 1.21 0.62 2gjxH1 ILE 156 HG23 -0.09 0.03 -0.07 -0.04 0.93 0.77 2gjxH1 ILE 156 HD13 0.15 0.02 -0.11 -0.04 0.88 0.90 2gjxH1 ASN 157 H 0.34 0.21 0.09 -0.55 8.53 8.62 2gjxH1 ASN 157 HA 0.30 0.36 0.77 -0.75 4.76 5.43 2gjxH1 ASN 157 HB2 0.17 -0.04 0.07 -0.04 2.88 3.04 2gjxH1 ASN 157 HB3 0.13 0.12 0.09 -0.04 2.79 3.09 2gjxH1 ASN 157 HD21 -0.07 -0.12 -0.04 -0.04 7.03 6.76 2gjxH1 ASN 157 HD22 0.02 0.39 0.17 -0.04 7.74 8.28 2gjxH1 LYS 158 H 0.22 0.24 0.13 -0.55 8.42 8.45 2gjxH1 LYS 158 HA 0.20 0.18 0.50 -0.75 4.32 4.45 2gjxH1 LYS 158 HB2 0.29 -0.03 0.11 -0.04 1.87 2.20 2gjxH1 LYS 158 HB3 0.11 -0.20 0.20 -0.04 1.79 1.87 2gjxH1 LYS 158 HG2 0.05 0.06 -0.29 -0.04 1.46 1.24 2gjxH1 LYS 158 HG3 0.11 0.07 0.16 -0.04 1.46 1.76 2gjxH1 LYS 158 HD2 0.05 -0.08 0.00 -0.04 1.69 1.62 2gjxH1 LYS 158 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2gjxH1 LYS 158 HE2 0.12 0.02 0.05 -0.04 2.99 3.14 2gjxH1 LYS 158 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 2gjxH1 THR 159 H 0.04 0.27 0.42 -0.55 8.28 8.46 2gjxH1 THR 159 HA -0.14 0.33 1.19 -0.75 4.39 5.01 2gjxH1 THR 159 HB -0.19 -0.04 -0.00 -0.04 4.32 4.05 2gjxH1 THR 159 HG23 0.01 0.06 -0.22 -0.04 1.22 1.03 2gjxH1 GLU 160 H -0.27 0.54 0.30 -0.55 8.60 8.61 2gjxH1 GLU 160 HA -0.06 0.13 0.98 -0.75 4.29 4.59 2gjxH1 GLU 160 HB2 -0.06 -0.01 -0.06 -0.04 2.09 1.92 2gjxH1 GLU 160 HB3 -0.10 -0.05 0.20 -0.04 1.99 2.00 2gjxH1 GLU 160 HG2 -0.03 -0.05 -0.05 -0.04 2.34 2.17 2gjxH1 GLU 160 HG3 -0.04 0.02 -0.20 -0.04 2.34 2.08 2gjxH1 ILE 161 H -0.04 0.65 0.23 -0.55 8.25 8.54 2gjxH1 ILE 161 HA -0.09 0.41 1.23 -0.75 4.18 4.97 2gjxH1 ILE 161 HB 0.04 -0.03 0.20 -0.04 1.89 2.06 2gjxH1 ILE 161 HG12 0.18 0.05 -0.05 -0.04 1.49 1.63 2gjxH1 ILE 161 HG13 -0.08 0.05 0.02 -0.04 1.21 1.16 2gjxH1 ILE 161 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.68 2gjxH1 ILE 161 HD13 -0.17 -0.05 -0.24 -0.04 0.88 0.39 2gjxH1 GLU 162 H -0.06 0.48 0.24 -0.55 8.60 8.71 2gjxH1 GLU 162 HA -0.10 0.17 0.89 -0.75 4.29 4.50 2gjxH1 GLU 162 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 2gjxH1 GLU 162 HB3 0.01 -0.04 0.19 -0.04 1.99 2.11 2gjxH1 GLU 162 HG2 0.10 0.04 -0.19 -0.04 2.34 2.25 2gjxH1 GLU 162 HG3 0.01 0.00 0.01 -0.04 2.34 2.33 2gjxH1 ASP 163 H -0.40 0.68 0.32 -0.55 8.40 8.46 2gjxH1 ASP 163 HA -0.22 0.04 1.13 -0.75 4.63 4.83 2gjxH1 ASP 163 HB2 -0.19 -0.06 -0.10 -0.04 2.71 2.33 2gjxH1 ASP 163 HB3 -0.71 0.10 -0.01 -0.04 2.70 2.04 2gjxH1 PHE 164 H -0.59 0.27 0.20 -0.55 8.34 7.68 2gjxH1 PHE 164 HA -0.22 0.14 0.47 -0.75 4.62 4.25 2gjxH1 PHE 164 HB2 -0.20 0.08 0.01 -0.04 3.15 3.00 2gjxH1 PHE 164 HB3 -0.13 -0.03 -0.04 -0.04 3.06 2.82 2gjxH1 PHE 164 HD2 -0.18 0.13 -0.35 -0.04 7.28 6.84 2gjxH1 PHE 164 HE2 -0.11 0.01 -0.07 -0.04 7.38 7.17 2gjxH1 PHE 164 HZ -0.08 -0.03 -0.02 -0.04 7.32 7.14 2gjxH1 PRO 165 HA -1.69 0.11 0.55 -0.51 4.44 2.90 2gjxH1 PRO 165 HB2 -0.23 0.21 -0.14 -0.04 2.28 2.08 2gjxH1 PRO 165 HB3 -0.72 0.07 0.10 -0.04 2.02 1.43 2gjxH1 PRO 165 HG2 -0.14 -0.01 0.02 -0.04 2.03 1.86 2gjxH1 PRO 165 HG3 -0.11 0.04 0.06 -0.04 2.03 1.99 2gjxH1 PRO 165 HD2 -0.11 -0.08 0.08 -0.04 3.68 3.53 2gjxH1 PRO 165 HD3 -0.53 0.22 0.05 -0.04 3.65 3.35 2gjxH1 ARG 166 H -0.43 0.36 0.34 -0.55 8.46 8.18 2gjxH1 ARG 166 HA -0.24 -0.05 0.51 -0.75 4.34 3.81 2gjxH1 ARG 166 HB2 -0.28 0.13 -0.08 -0.04 1.90 1.63 2gjxH1 ARG 166 HB3 -0.27 0.11 -0.10 -0.04 1.80 1.49 2gjxH1 ARG 166 HG2 -1.13 -0.02 -0.21 -0.04 1.67 0.26 2gjxH1 ARG 166 HG3 -0.35 -0.17 0.01 -0.04 1.67 1.12 2gjxH1 ARG 166 HD2 -0.14 0.00 -0.05 -0.04 3.22 3.00 2gjxH1 ARG 166 HD3 -0.18 0.18 -0.10 -0.04 3.22 3.08 2gjxH1 PHE 167 H 0.03 0.53 0.19 -0.55 8.34 8.54 2gjxH1 PHE 167 HA 0.05 0.19 0.87 -0.75 4.62 4.98 2gjxH1 PHE 167 HB2 0.11 0.08 0.12 -0.04 3.15 3.41 2gjxH1 PHE 167 HB3 0.12 0.06 -0.22 -0.04 3.06 2.98 2gjxH1 PHE 167 HD2 0.10 0.09 0.00 -0.04 7.28 7.44 2gjxH1 PHE 167 HE2 0.12 0.12 -0.02 -0.04 7.38 7.56 2gjxH1 PHE 167 HZ 0.13 -0.13 -0.04 -0.04 7.32 7.24 2gjxH1 PRO 168 HA 0.09 0.07 0.48 -0.51 4.44 4.57 2gjxH1 PRO 168 HB2 0.10 0.08 0.11 -0.04 2.28 2.53 2gjxH1 PRO 168 HB3 0.08 -0.03 0.12 -0.04 2.02 2.15 2gjxH1 PRO 168 HG2 0.15 0.04 0.15 -0.04 2.03 2.33 2gjxH1 PRO 168 HG3 0.11 -0.01 0.10 -0.04 2.03 2.18 2gjxH1 PRO 168 HD2 0.29 0.12 0.23 -0.04 3.68 4.29 2gjxH1 PRO 168 HD3 0.13 0.17 0.17 -0.04 3.65 4.08 2gjxH1 HIS 169 H 0.26 0.47 -0.05 -0.55 8.41 8.55 2gjxH1 HIS 169 HA 0.07 0.10 0.92 -0.75 4.63 4.96 2gjxH1 HIS 169 HB2 0.02 -0.03 -0.05 -0.04 3.26 3.16 2gjxH1 HIS 169 HB3 0.04 0.09 0.05 -0.04 3.20 3.35 2gjxH1 HIS 169 HD2 -0.07 -0.01 -0.14 -0.04 6.97 6.70 2gjxH1 HIS 169 HE1 0.05 -0.09 -0.30 -0.04 7.75 7.36 2gjxH1 ARG 170 H -0.08 0.20 0.05 -0.55 8.46 8.08 2gjxH1 ARG 170 HA 0.11 0.26 1.00 -0.75 4.34 4.95 2gjxH1 ARG 170 HB2 0.12 -0.05 0.27 -0.04 1.90 2.21 2gjxH1 ARG 170 HB3 0.12 -0.00 0.04 -0.04 1.80 1.92 2gjxH1 ARG 170 HG2 0.23 -0.00 -0.19 -0.04 1.67 1.67 2gjxH1 ARG 170 HG3 0.19 -0.03 -0.45 -0.04 1.67 1.34 2gjxH1 ARG 170 HD2 0.33 -0.09 -0.25 -0.04 3.22 3.17 2gjxH1 ARG 170 HD3 0.31 0.16 -0.11 -0.04 3.22 3.53 2gjxH1 GLY 171 H 0.07 0.52 0.34 -0.55 8.43 8.82 2gjxH1 GLY 171 HA2 -0.00 0.16 1.10 -0.51 4.01 4.76 2gjxH1 GLY 171 HA3 -0.00 -0.05 0.32 -0.51 4.01 3.76 2gjxH1 LEU 172 H 0.05 0.50 0.37 -0.55 8.37 8.75 2gjxH1 LEU 172 HA -0.07 0.19 0.94 -0.75 4.35 4.66 2gjxH1 LEU 172 HB2 0.06 0.04 -0.16 -0.04 1.64 1.53 2gjxH1 LEU 172 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 2gjxH1 LEU 172 HG -0.16 0.00 -0.00 -0.04 1.64 1.44 2gjxH1 LEU 172 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2gjxH1 LEU 172 HD23 -0.22 0.00 -0.17 -0.04 0.89 0.46 2gjxH1 LEU 173 H -0.24 0.81 0.38 -0.55 8.37 8.78 2gjxH1 LEU 173 HA -0.26 0.29 0.89 -0.75 4.35 4.51 2gjxH1 LEU 173 HB2 -0.55 0.01 -0.06 -0.04 1.64 1.00 2gjxH1 LEU 173 HB3 -0.65 -0.19 0.17 -0.04 1.64 0.93 2gjxH1 LEU 173 HG -0.66 0.22 -0.09 -0.04 1.64 1.07 2gjxH1 LEU 173 HD13 -0.98 -0.02 -0.14 -0.04 0.93 -0.24 2gjxH1 LEU 173 HD23 -1.42 -0.04 -0.46 -0.04 0.89 -1.07 2gjxH1 LEU 174 H -0.29 0.47 0.17 -0.55 8.37 8.17 2gjxH1 LEU 174 HA -0.23 0.24 0.95 -0.75 4.35 4.56 2gjxH1 LEU 174 HB2 -0.02 0.00 -0.00 -0.04 1.64 1.58 2gjxH1 LEU 174 HB3 -0.09 -0.01 -0.16 -0.04 1.64 1.34 2gjxH1 LEU 174 HG -0.10 0.03 -0.07 -0.04 1.64 1.46 2gjxH1 LEU 174 HD13 -0.03 0.05 -0.41 -0.04 0.93 0.50 2gjxH1 LEU 174 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.64 2gjxH1 ASP 175 H -0.16 0.49 0.18 -0.55 8.40 8.36 2gjxH1 ASP 175 HA 0.15 0.22 0.81 -0.75 4.63 5.06 2gjxH1 ASP 175 HB2 -0.02 0.04 0.12 -0.04 2.71 2.81 2gjxH1 ASP 175 HB3 0.08 -0.01 0.39 -0.04 2.70 3.13 2gjxH1 THR 176 H 0.34 0.52 0.16 -0.55 8.28 8.75 2gjxH1 THR 176 HA 0.27 0.48 0.99 -0.75 4.39 5.37 2gjxH1 THR 176 HB 0.53 -0.13 0.23 -0.04 4.32 4.90 2gjxH1 THR 176 HG23 0.21 0.01 -0.21 -0.04 1.22 1.19 2gjxH1 SER 177 H 0.27 -0.12 -0.15 -0.55 8.46 7.91 2gjxH1 SER 177 HA 0.18 0.29 0.86 -0.75 4.49 5.06 2gjxH1 SER 177 HB2 0.14 0.13 -0.16 -0.04 3.95 4.02 2gjxH1 SER 177 HB3 0.21 -0.15 -0.07 -0.04 3.93 3.88 2gjxH1 ARG 178 H 0.19 -0.06 -0.02 -0.55 8.46 8.03 2gjxH1 ARG 178 HA 0.08 0.08 0.45 -0.75 4.34 4.19 2gjxH1 ARG 178 HB2 0.15 -0.17 -0.10 -0.04 1.90 1.73 2gjxH1 ARG 178 HB3 0.04 0.27 -0.35 -0.04 1.80 1.72 2gjxH1 ARG 178 HG2 0.01 -0.11 -0.08 -0.04 1.67 1.46 2gjxH1 ARG 178 HG3 -0.00 0.09 -0.00 -0.04 1.67 1.71 2gjxH1 ARG 178 HD2 0.11 -0.01 -0.15 -0.04 3.22 3.13 2gjxH1 ARG 178 HD3 0.14 -0.07 0.01 -0.04 3.22 3.26 2gjxH1 HIS 179 H 0.25 0.05 -0.35 -0.55 8.41 7.82 2gjxH1 HIS 179 HA 0.13 0.09 0.50 -0.75 4.63 4.59 2gjxH1 HIS 179 HB2 0.09 0.15 0.11 -0.04 3.26 3.57 2gjxH1 HIS 179 HB3 0.09 -0.11 -0.00 -0.04 3.20 3.13 2gjxH1 HIS 179 HD2 -0.02 -0.09 0.02 -0.04 6.97 6.84 2gjxH1 HIS 179 HE1 -0.01 0.17 -0.05 -0.04 7.75 7.82 2gjxH1 TYR 180 H 0.36 0.11 0.02 -0.55 8.29 8.23 2gjxH1 TYR 180 HA 0.31 0.21 0.54 -0.75 4.56 4.87 2gjxH1 TYR 180 HB2 0.34 0.06 0.07 -0.04 3.06 3.48 2gjxH1 TYR 180 HB3 0.42 -0.06 0.09 -0.04 2.98 3.38 2gjxH1 TYR 180 HD2 0.02 0.02 -0.18 -0.04 7.15 6.97 2gjxH1 TYR 180 HE2 -0.73 -0.05 -0.30 -0.04 6.85 5.73 2gjxH1 LEU 181 H -0.18 0.23 0.15 -0.55 8.37 8.02 2gjxH1 LEU 181 HA -0.05 0.13 0.93 -0.75 4.35 4.61 2gjxH1 LEU 181 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 2gjxH1 LEU 181 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.48 2gjxH1 LEU 181 HG 0.10 0.14 -0.14 -0.04 1.64 1.70 2gjxH1 LEU 181 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.68 2gjxH1 LEU 181 HD23 0.04 0.04 -0.27 -0.04 0.89 0.66 2gjxH1 PRO 182 HA 0.01 0.13 0.43 -0.51 4.44 4.51 2gjxH1 PRO 182 HB2 0.00 -0.18 0.02 -0.04 2.28 2.08 2gjxH1 PRO 182 HB3 0.04 0.07 0.14 -0.04 2.02 2.24 2gjxH1 PRO 182 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 2gjxH1 PRO 182 HG3 0.07 0.10 0.07 -0.04 2.03 2.23 2gjxH1 PRO 182 HD2 -0.02 0.06 0.21 -0.04 3.68 3.90 2gjxH1 PRO 182 HD3 0.02 0.27 0.21 -0.04 3.65 4.11 2gjxH1 LEU 183 H 0.08 0.19 0.19 -0.55 8.37 8.28 2gjxH1 LEU 183 HA 0.08 0.14 0.41 -0.75 4.35 4.23 2gjxH1 LEU 183 HB2 0.13 0.05 0.19 -0.04 1.64 1.97 2gjxH1 LEU 183 HB3 0.04 -0.02 0.14 -0.04 1.64 1.76 2gjxH1 LEU 183 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 2gjxH1 LEU 183 HD13 0.11 0.01 0.06 -0.04 0.93 1.07 2gjxH1 LEU 183 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 2gjxH1 SER 184 H -0.01 0.09 -0.09 -0.55 8.46 7.90 2gjxH1 SER 184 HA -0.11 0.11 0.34 -0.75 4.49 4.08 2gjxH1 SER 184 HB2 -0.04 0.10 0.00 -0.04 3.95 3.98 2gjxH1 SER 184 HB3 -0.03 0.02 0.08 -0.04 3.93 3.97 2gjxH1 SER 185 H -0.04 0.06 -0.41 -0.55 8.46 7.53 2gjxH1 SER 185 HA -0.05 0.08 0.33 -0.75 4.49 4.10 2gjxH1 SER 185 HB2 -0.05 0.16 -0.04 -0.04 3.95 3.98 2gjxH1 SER 185 HB3 -0.04 -0.00 -0.04 -0.04 3.93 3.81 2gjxH1 ILE 186 H -0.12 0.36 -0.31 -0.55 8.25 7.63 2gjxH1 ILE 186 HA -0.26 0.06 0.43 -0.75 4.18 3.65 2gjxH1 ILE 186 HB -0.23 0.09 0.08 -0.04 1.89 1.80 2gjxH1 ILE 186 HG12 -0.24 -0.05 -0.11 -0.04 1.49 1.05 2gjxH1 ILE 186 HG13 -0.10 0.18 -0.08 -0.04 1.21 1.16 2gjxH1 ILE 186 HG23 -0.67 -0.01 -0.13 -0.04 0.93 0.09 2gjxH1 ILE 186 HD13 -0.22 -0.01 -0.07 -0.04 0.88 0.54 2gjxH1 LEU 187 H -0.25 0.51 -0.03 -0.55 8.37 8.05 2gjxH1 LEU 187 HA -0.49 0.05 0.35 -0.75 4.35 3.50 2gjxH1 LEU 187 HB2 -0.36 0.05 0.10 -0.04 1.64 1.39 2gjxH1 LEU 187 HB3 -1.09 0.02 -0.01 -0.04 1.64 0.52 2gjxH1 LEU 187 HG -0.28 0.22 0.02 -0.04 1.64 1.55 2gjxH1 LEU 187 HD13 -0.29 -0.03 -0.10 -0.04 0.93 0.47 2gjxH1 LEU 187 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.16 2gjxH1 ASP 188 H -0.16 0.57 -0.24 -0.55 8.40 8.02 2gjxH1 ASP 188 HA -0.08 0.07 0.39 -0.75 4.63 4.25 2gjxH1 ASP 188 HB2 -0.05 0.07 0.07 -0.04 2.71 2.75 2gjxH1 ASP 188 HB3 -0.03 -0.02 -0.05 -0.04 2.70 2.56 2gjxH1 THR 189 H -0.12 0.33 -0.35 -0.55 8.28 7.60 2gjxH1 THR 189 HA 0.13 -0.00 0.36 -0.75 4.39 4.13 2gjxH1 THR 189 HB -0.21 0.17 0.10 -0.04 4.32 4.33 2gjxH1 THR 189 HG23 0.09 -0.02 -0.15 -0.04 1.22 1.09 2gjxH1 LEU 190 H -0.21 0.44 -0.26 -0.55 8.37 7.80 2gjxH1 LEU 190 HA -0.14 0.01 0.31 -0.75 4.35 3.77 2gjxH1 LEU 190 HB2 0.01 0.19 0.07 -0.04 1.64 1.87 2gjxH1 LEU 190 HB3 -0.01 0.03 -0.10 -0.04 1.64 1.52 2gjxH1 LEU 190 HG -0.48 0.11 -0.04 -0.04 1.64 1.19 2gjxH1 LEU 190 HD13 -0.14 -0.04 -0.10 -0.04 0.93 0.61 2gjxH1 LEU 190 HD23 -0.42 -0.02 -0.11 -0.04 0.89 0.30 2gjxH1 ASP 191 H -0.09 0.37 -0.26 -0.55 8.40 7.88 2gjxH1 ASP 191 HA -0.33 0.06 0.37 -0.75 4.63 3.98 2gjxH1 ASP 191 HB2 -0.18 0.16 0.15 -0.04 2.71 2.81 2gjxH1 ASP 191 HB3 -0.39 0.01 -0.04 -0.04 2.70 2.24 2gjxH1 VAL 192 H -0.31 0.41 -0.22 -0.55 8.24 7.57 2gjxH1 VAL 192 HA -0.56 0.09 0.41 -0.75 4.13 3.31 2gjxH1 VAL 192 HB -0.74 0.03 0.01 -0.04 2.12 1.38 2gjxH1 VAL 192 HG13 -1.81 -0.02 -0.07 -0.04 0.97 -0.98 2gjxH1 VAL 192 HG23 -0.29 0.09 -0.02 -0.04 0.95 0.68 2gjxH1 MET 193 H -0.17 0.54 -0.20 -0.55 8.47 8.09 2gjxH1 MET 193 HA 0.06 -0.12 0.36 -0.75 4.52 4.07 2gjxH1 MET 193 HB2 -0.04 0.14 0.06 -0.04 2.15 2.27 2gjxH1 MET 193 HB3 0.04 0.09 -0.10 -0.04 2.03 2.02 2gjxH1 MET 193 HG2 0.30 -0.11 -0.09 -0.04 2.63 2.69 2gjxH1 MET 193 HG3 0.24 0.17 -0.07 -0.04 2.56 2.86 2gjxH1 MET 193 HE3 0.10 0.03 -0.34 -0.04 2.10 1.85 2gjxH1 ALA 194 H -0.26 0.32 -0.43 -0.55 8.40 7.49 2gjxH1 ALA 194 HA -0.06 0.13 0.42 -0.75 4.34 4.08 2gjxH1 ALA 194 HB3 -0.17 -0.00 0.07 -0.04 1.41 1.26 2gjxH1 TYR 195 H -0.35 0.10 -0.26 -0.55 8.29 7.23 2gjxH1 TYR 195 HA 0.03 -0.00 0.53 -0.75 4.56 4.36 2gjxH1 TYR 195 HB2 -0.16 -0.00 0.13 -0.04 3.06 2.99 2gjxH1 TYR 195 HB3 0.07 -0.05 0.00 -0.04 2.98 2.97 2gjxH1 TYR 195 HD2 -0.19 -0.04 -0.04 -0.04 7.15 6.85 2gjxH1 TYR 195 HE2 -0.24 -0.06 -0.11 -0.04 6.85 6.41 2gjxH1 ASN 196 H 0.01 0.32 -0.15 -0.55 8.53 8.17 2gjxH1 ASN 196 HA 0.03 0.12 0.52 -0.75 4.76 4.68 2gjxH1 ASN 196 HB2 0.10 0.05 0.05 -0.04 2.88 3.04 2gjxH1 ASN 196 HB3 0.16 -0.20 0.10 -0.04 2.79 2.81 2gjxH1 ASN 196 HD21 0.40 -0.11 -0.10 -0.04 7.03 7.18 2gjxH1 ASN 196 HD22 0.39 -0.05 -0.04 -0.04 7.74 8.00 2gjxH1 LYS 197 H -0.01 -0.06 -0.01 -0.55 8.42 7.79 2gjxH1 LYS 197 HA -0.08 0.43 0.85 -0.75 4.32 4.77 2gjxH1 LYS 197 HB2 -0.44 -0.10 0.01 -0.04 1.87 1.30 2gjxH1 LYS 197 HB3 -0.26 -0.06 0.14 -0.04 1.79 1.58 2gjxH1 LYS 197 HG2 -0.41 0.07 -0.04 -0.04 1.46 1.04 2gjxH1 LYS 197 HG3 -0.42 0.14 -0.55 -0.04 1.46 0.59 2gjxH1 LYS 197 HD2 -1.82 -0.07 -0.12 -0.04 1.69 -0.36 2gjxH1 LYS 197 HD3 -2.64 -0.10 -0.07 -0.04 1.68 -1.17 2gjxH1 LYS 197 HE2 -0.48 0.01 0.01 -0.04 2.99 2.50 2gjxH1 LYS 197 HE3 -0.46 0.14 -0.10 -0.04 2.99 2.53 2gjxH1 LEU 198 H 0.06 0.26 -0.05 -0.55 8.37 8.10 2gjxH1 LEU 198 HA 0.09 0.07 0.64 -0.75 4.35 4.40 2gjxH1 LEU 198 HB2 0.11 -0.00 0.03 -0.04 1.64 1.74 2gjxH1 LEU 198 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.55 2gjxH1 LEU 198 HG 0.12 -0.06 -0.19 -0.04 1.64 1.47 2gjxH1 LEU 198 HD13 0.07 -0.01 -0.23 -0.04 0.93 0.71 2gjxH1 LEU 198 HD23 0.23 -0.03 -0.04 -0.04 0.89 1.01 2gjxH1 ASN 199 H 0.03 0.40 0.38 -0.55 8.53 8.79 2gjxH1 ASN 199 HA -0.00 0.28 0.94 -0.75 4.76 5.23 2gjxH1 ASN 199 HB2 -0.05 0.02 0.29 -0.04 2.88 3.10 2gjxH1 ASN 199 HB3 0.05 0.10 -0.02 -0.04 2.79 2.89 2gjxH1 ASN 199 HD21 0.08 0.26 0.13 -0.04 7.03 7.45 2gjxH1 ASN 199 HD22 0.07 -0.05 0.07 -0.04 7.74 7.79 2gjxH1 VAL 200 H -0.03 0.38 0.13 -0.55 8.24 8.17 2gjxH1 VAL 200 HA -0.04 0.20 0.97 -0.75 4.13 4.51 2gjxH1 VAL 200 HB -0.31 -0.08 -0.19 -0.04 2.12 1.51 2gjxH1 VAL 200 HG13 -0.06 -0.03 -0.32 -0.04 0.97 0.52 2gjxH1 VAL 200 HG23 -0.52 0.01 -0.24 -0.04 0.95 0.16 2gjxH1 PHE 201 H 0.13 0.84 0.16 -0.55 8.34 8.92 2gjxH1 PHE 201 HA -0.06 0.16 0.90 -0.75 4.62 4.87 2gjxH1 PHE 201 HB2 -0.08 0.06 -0.07 -0.04 3.15 3.02 2gjxH1 PHE 201 HB3 -0.06 0.07 0.12 -0.04 3.06 3.16 2gjxH1 PHE 201 HD2 -0.17 0.05 -0.07 -0.04 7.28 7.05 2gjxH1 PHE 201 HE2 -1.10 -0.04 -0.13 -0.04 7.38 6.08 2gjxH1 PHE 201 HZ -1.37 -0.04 -0.10 -0.04 7.32 5.76 2gjxH1 HIS 202 H -0.05 0.39 0.05 -0.55 8.41 8.25 2gjxH1 HIS 202 HA -0.21 0.16 0.42 -0.75 4.63 4.25 2gjxH1 HIS 202 HB2 -0.12 -0.01 -0.16 -0.04 3.26 2.93 2gjxH1 HIS 202 HB3 -0.25 -0.12 -0.01 -0.04 3.20 2.78 2gjxH1 HIS 202 HD2 -0.16 0.02 -0.57 -0.04 6.97 6.21 2gjxH1 HIS 202 HE1 -0.88 -0.05 -0.20 -0.04 7.75 6.57 2gjxH1 TRP 203 H -0.34 0.49 0.33 -0.55 7.97 7.90 2gjxH1 TRP 203 HA -0.81 -0.00 0.41 -0.75 4.62 3.46 2gjxH1 TRP 203 HB2 -0.43 0.12 -0.04 -0.04 3.23 2.84 2gjxH1 TRP 203 HB3 -0.43 -0.19 0.06 -0.04 3.23 2.63 2gjxH1 TRP 203 HD1 0.25 0.04 -0.08 -0.04 7.22 7.39 2gjxH1 TRP 203 HE1 0.12 0.01 -0.05 -0.04 10.20 10.23 2gjxH1 TRP 203 HE3 -0.23 -0.08 -0.01 -0.04 7.59 7.23 2gjxH1 TRP 203 HZ2 -0.63 -0.01 -0.07 -0.04 7.44 6.68 2gjxH1 TRP 203 HZ3 -0.08 0.03 -0.19 -0.04 7.13 6.85 2gjxH1 TRP 203 HH2 -0.82 0.03 -0.05 -0.04 7.19 6.31 2gjxH1 HIS 204 H 0.47 0.37 0.22 -0.55 8.41 8.92 2gjxH1 HIS 204 HA -0.03 0.20 0.96 -0.75 4.63 5.00 2gjxH1 HIS 204 HB2 -0.05 0.04 -0.08 -0.04 3.26 3.13 2gjxH1 HIS 204 HB3 0.02 -0.00 0.22 -0.04 3.20 3.39 2gjxH1 HIS 204 HD2 0.17 -0.19 0.01 -0.04 6.97 6.92 2gjxH1 HIS 204 HE1 0.21 -0.09 -0.01 -0.04 7.75 7.81 2gjxH1 LEU 205 H -0.61 0.16 -0.10 -0.55 8.37 7.27 2gjxH1 LEU 205 HA -0.47 0.01 0.24 -0.75 4.35 3.38 2gjxH1 LEU 205 HB2 -1.15 0.02 0.09 -0.04 1.64 0.56 2gjxH1 LEU 205 HB3 -0.69 -0.04 -0.02 -0.04 1.64 0.85 2gjxH1 LEU 205 HG -2.85 -0.01 -0.02 -0.04 1.64 -1.28 2gjxH1 LEU 205 HD13 -1.19 0.00 -0.07 -0.04 0.93 -0.37 2gjxH1 LEU 205 HD23 -0.74 0.01 -0.04 -0.04 0.89 0.08 2gjxH1 VAL 206 H -0.56 0.18 0.02 -0.55 8.24 7.33 2gjxH1 VAL 206 HA -0.13 0.31 1.06 -0.75 4.13 4.61 2gjxH1 VAL 206 HB -0.29 0.12 0.15 -0.04 2.12 2.05 2gjxH1 VAL 206 HG13 -1.40 -0.03 -0.13 -0.04 0.97 -0.62 2gjxH1 VAL 206 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.82 2gjxH1 ASP 207 H 0.11 0.68 0.32 -0.55 8.40 8.96 2gjxH1 ASP 207 HA 0.29 0.25 0.46 -0.75 4.63 4.87 2gjxH1 ASP 207 HB2 0.36 0.19 -0.16 -0.04 2.71 3.06 2gjxH1 ASP 207 HB3 0.19 -0.09 -0.07 -0.04 2.70 2.70 2gjxH1 ASP 208 H 0.20 0.06 0.11 -0.55 8.40 8.22 2gjxH1 ASP 208 HA 0.13 -0.32 0.22 -0.75 4.63 3.91 2gjxH1 ASP 208 HB2 0.06 0.04 0.14 -0.04 2.71 2.91 2gjxH1 ASP 208 HB3 0.03 0.10 -0.00 -0.04 2.70 2.78 2gjxH1 PRO 209 HA -0.01 0.05 0.36 -0.51 4.44 4.33 2gjxH1 PRO 209 HB2 0.02 0.19 -0.04 -0.04 2.28 2.40 2gjxH1 PRO 209 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 2gjxH1 PRO 209 HG2 0.06 0.05 -0.44 -0.04 2.03 1.67 2gjxH1 PRO 209 HG3 0.05 -0.04 -0.08 -0.04 2.03 1.92 2gjxH1 PRO 209 HD2 0.09 -0.08 -0.27 -0.04 3.68 3.39 2gjxH1 PRO 209 HD3 0.04 0.05 0.06 -0.04 3.65 3.77 2gjxH1 SER 210 H -0.04 0.04 -0.07 -0.55 8.46 7.84 2gjxH1 SER 210 HA -0.21 0.53 1.00 -0.75 4.49 5.06 2gjxH1 SER 210 HB2 -0.46 -0.18 0.14 -0.04 3.95 3.41 2gjxH1 SER 210 HB3 -1.45 0.01 -0.15 -0.04 3.93 2.30 2gjxH1 PHE 211 H 0.01 0.51 -0.30 -0.55 8.34 8.01 2gjxH1 PHE 211 HA -0.05 0.05 0.75 -0.75 4.62 4.61 2gjxH1 PHE 211 HB2 -0.17 0.02 -0.23 -0.04 3.15 2.72 2gjxH1 PHE 211 HB3 -0.14 0.10 0.03 -0.04 3.06 3.01 2gjxH1 PHE 211 HD2 -0.44 0.02 -0.27 -0.04 7.28 6.54 2gjxH1 PHE 211 HE2 -1.32 0.03 -0.13 -0.04 7.38 5.92 2gjxH1 PHE 211 HZ -0.45 -0.04 -0.11 -0.04 7.32 6.69 2gjxH1 PRO 212 HA 0.10 0.16 0.54 -0.51 4.44 4.73 2gjxH1 PRO 212 HB2 0.23 -0.11 -0.06 -0.04 2.28 2.30 2gjxH1 PRO 212 HB3 0.24 0.04 0.07 -0.04 2.02 2.33 2gjxH1 PRO 212 HG2 0.35 -0.07 -0.01 -0.04 2.03 2.27 2gjxH1 PRO 212 HG3 0.38 0.32 0.09 -0.04 2.03 2.79 2gjxH1 PRO 212 HD2 -0.14 0.06 0.02 -0.04 3.68 3.58 2gjxH1 PRO 212 HD3 0.04 0.12 -0.22 -0.04 3.65 3.56 2gjxH1 TYR 213 H 0.02 0.08 -0.26 -0.55 8.29 7.59 2gjxH1 TYR 213 HA 0.18 0.08 0.52 -0.75 4.56 4.58 2gjxH1 TYR 213 HB2 -0.15 -0.04 -0.01 -0.04 3.06 2.83 2gjxH1 TYR 213 HB3 -0.19 -0.02 -0.05 -0.04 2.98 2.68 2gjxH1 TYR 213 HD2 0.22 -0.02 -0.13 -0.04 7.15 7.18 2gjxH1 TYR 213 HE2 -0.08 -0.05 -0.11 -0.04 6.85 6.58 2gjxH1 GLU 214 H -0.23 0.45 0.25 -0.55 8.60 8.52 2gjxH1 GLU 214 HA -0.12 0.10 0.79 -0.75 4.29 4.30 2gjxH1 GLU 214 HB2 -0.03 0.04 -0.02 -0.04 2.09 2.04 2gjxH1 GLU 214 HB3 -0.10 -0.08 0.16 -0.04 1.99 1.93 2gjxH1 GLU 214 HG2 -0.06 -0.04 -0.29 -0.04 2.34 1.90 2gjxH1 GLU 214 HG3 -0.05 0.05 0.01 -0.04 2.34 2.31 2gjxH1 SER 215 H -0.14 0.20 0.15 -0.55 8.46 8.13 2gjxH1 SER 215 HA -0.35 0.18 0.86 -0.75 4.49 4.43 2gjxH1 SER 215 HB2 0.19 0.09 -0.07 -0.04 3.95 4.12 2gjxH1 SER 215 HB3 0.04 0.24 0.07 -0.04 3.93 4.24 2gjxH1 PHE 216 H -0.62 0.19 0.12 -0.55 8.34 7.47 2gjxH1 PHE 216 HA -0.06 0.22 0.81 -0.75 4.62 4.84 2gjxH1 PHE 216 HB2 -0.06 0.04 0.08 -0.04 3.15 3.17 2gjxH1 PHE 216 HB3 -0.06 -0.00 0.02 -0.04 3.06 2.97 2gjxH1 PHE 216 HD2 -0.07 0.00 -0.12 -0.04 7.28 7.06 2gjxH1 PHE 216 HE2 -0.06 0.05 -0.02 -0.04 7.38 7.31 2gjxH1 PHE 216 HZ -0.07 0.10 -0.01 -0.04 7.32 7.29 2gjxH1 THR 217 H -0.44 0.00 -0.00 -0.55 8.28 7.29 2gjxH1 THR 217 HA -0.19 0.17 0.63 -0.75 4.39 4.26 2gjxH1 THR 217 HB -0.48 0.02 -0.03 -0.04 4.32 3.80 2gjxH1 THR 217 HG23 -0.29 0.04 0.05 -0.04 1.22 0.98 2gjxH1 PHE 218 H -0.01 -0.03 -0.36 -0.55 8.34 7.39 2gjxH1 PHE 218 HA 0.01 0.24 0.64 -0.75 4.62 4.75 2gjxH1 PHE 218 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 2gjxH1 PHE 218 HB3 0.02 -0.02 0.05 -0.04 3.06 3.06 2gjxH1 PHE 218 HD2 0.03 -0.04 -0.06 -0.04 7.28 7.17 2gjxH1 PHE 218 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2gjxH1 PHE 218 HZ 0.14 -0.03 -0.05 -0.04 7.32 7.34 2gjxH1 PRO 219 HA -0.01 0.19 0.55 -0.51 4.44 4.66 2gjxH1 PRO 219 HB2 0.01 0.02 -0.02 -0.04 2.28 2.24 2gjxH1 PRO 219 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2gjxH1 PRO 219 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2gjxH1 PRO 219 HG3 0.02 0.12 -0.01 -0.04 2.03 2.12 2gjxH1 PRO 219 HD2 0.04 0.09 0.07 -0.04 3.68 3.85 2gjxH1 PRO 219 HD3 -0.02 0.25 -0.41 -0.04 3.65 3.43 2gjxH1 GLU 220 H 0.05 0.15 -0.34 -0.55 8.60 7.91 2gjxH1 GLU 220 HA -0.04 0.11 0.59 -0.75 4.29 4.20 2gjxH1 GLU 220 HB2 0.00 0.10 -0.02 -0.04 2.09 2.13 2gjxH1 GLU 220 HB3 -0.05 -0.02 0.15 -0.04 1.99 2.03 2gjxH1 GLU 220 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 2gjxH1 GLU 220 HG3 0.01 0.08 0.05 -0.04 2.34 2.44 2gjxH1 LEU 221 H -0.11 0.25 -0.30 -0.55 8.37 7.67 2gjxH1 LEU 221 HA -0.43 0.28 0.50 -0.75 4.35 3.95 2gjxH1 LEU 221 HB2 -0.39 0.01 0.13 -0.04 1.64 1.35 2gjxH1 LEU 221 HB3 -1.61 0.04 -0.04 -0.04 1.64 -0.02 2gjxH1 LEU 221 HG -0.17 -0.10 0.00 -0.04 1.64 1.33 2gjxH1 LEU 221 HD13 -0.45 -0.02 -0.01 -0.04 0.93 0.41 2gjxH1 LEU 221 HD23 -0.54 0.03 0.02 -0.04 0.89 0.35 2gjxH1 MET 222 H -0.12 0.08 -0.10 -0.55 8.47 7.78 2gjxH1 MET 222 HA 0.08 0.34 0.52 -0.75 4.52 4.71 2gjxH1 MET 222 HB2 0.05 0.20 0.08 -0.04 2.15 2.43 2gjxH1 MET 222 HB3 -0.02 -0.02 0.11 -0.04 2.03 2.06 2gjxH1 MET 222 HG2 0.06 0.08 -0.11 -0.04 2.63 2.61 2gjxH1 MET 222 HG3 0.02 -0.08 -0.26 -0.04 2.56 2.20 2gjxH1 MET 222 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2gjxH1 ARG 223 H -0.06 0.21 -0.15 -0.55 8.46 7.91 2gjxH1 ARG 223 HA -0.02 0.03 0.36 -0.75 4.34 3.95 2gjxH1 ARG 223 HB2 -0.04 -0.05 0.22 -0.04 1.90 1.99 2gjxH1 ARG 223 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.70 2gjxH1 ARG 223 HG2 -0.02 0.03 0.09 -0.04 1.67 1.72 2gjxH1 ARG 223 HG3 -0.02 -0.06 0.00 -0.04 1.67 1.56 2gjxH1 ARG 223 HD2 -0.01 0.02 0.07 -0.04 3.22 3.26 2gjxH1 ARG 223 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.16 2gjxH1 LYS 224 H -0.09 0.36 -0.37 -0.55 8.42 7.76 2gjxH1 LYS 224 HA -0.05 0.17 0.90 -0.75 4.32 4.58 2gjxH1 LYS 224 HB2 -0.10 0.21 -0.13 -0.04 1.87 1.81 2gjxH1 LYS 224 HB3 -0.08 -0.03 -0.11 -0.04 1.79 1.52 2gjxH1 LYS 224 HG2 -0.06 -0.14 -0.00 -0.04 1.46 1.22 2gjxH1 LYS 224 HG3 -0.04 0.03 0.01 -0.04 1.46 1.41 2gjxH1 LYS 224 HD2 -0.04 -0.06 -0.45 -0.04 1.69 1.10 2gjxH1 LYS 224 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 2gjxH1 LYS 224 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 2gjxH1 LYS 224 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2gjxH1 GLY 225 H -0.09 0.20 -0.19 -0.55 8.43 7.81 2gjxH1 GLY 225 HA2 -0.06 0.13 0.65 -0.51 4.01 4.22 2gjxH1 GLY 225 HA3 -0.06 0.13 0.36 -0.51 4.01 3.94 2gjxH1 SER 226 H -0.02 0.29 -0.14 -0.55 8.46 8.04 2gjxH1 SER 226 HA -0.09 -0.13 0.51 -0.75 4.49 4.03 2gjxH1 SER 226 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.80 2gjxH1 SER 226 HB3 0.04 0.22 0.00 -0.04 3.93 4.15 2gjxH1 TYR 227 H -0.12 0.10 0.12 -0.55 8.29 7.83 2gjxH1 TYR 227 HA -0.08 0.14 0.43 -0.75 4.56 4.29 2gjxH1 TYR 227 HB2 -0.33 -0.09 0.16 -0.04 3.06 2.75 2gjxH1 TYR 227 HB3 -0.31 -0.02 0.02 -0.04 2.98 2.63 2gjxH1 TYR 227 HD2 -0.07 -0.02 0.04 -0.04 7.15 7.05 2gjxH1 TYR 227 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 2gjxH1 ASN 228 H 0.04 0.15 -0.14 -0.55 8.53 8.04 2gjxH1 ASN 228 HA 0.02 0.30 0.62 -0.75 4.76 4.95 2gjxH1 ASN 228 HB2 0.06 0.13 -0.16 -0.04 2.88 2.86 2gjxH1 ASN 228 HB3 0.25 -0.31 0.15 -0.04 2.79 2.84 2gjxH1 ASN 228 HD21 0.04 0.02 0.01 -0.04 7.03 7.05 2gjxH1 ASN 228 HD22 0.07 0.04 0.01 -0.04 7.74 7.82 2gjxH1 PRO 229 HA -0.01 0.14 0.18 -0.51 4.44 4.24 2gjxH1 PRO 229 HB2 -0.01 -0.03 0.13 -0.04 2.28 2.33 2gjxH1 PRO 229 HB3 -0.01 0.21 0.09 -0.04 2.02 2.26 2gjxH1 PRO 229 HG2 -0.00 -0.04 -0.04 -0.04 2.03 1.90 2gjxH1 PRO 229 HG3 -0.01 0.14 0.07 -0.04 2.03 2.19 2gjxH1 PRO 229 HD2 0.01 0.03 0.12 -0.04 3.68 3.81 2gjxH1 PRO 229 HD3 0.00 0.33 0.01 -0.04 3.65 3.95 2gjxH1 VAL 230 H -0.01 -0.07 -0.76 -0.55 8.24 6.85 2gjxH1 VAL 230 HA -0.02 0.21 0.73 -0.75 4.13 4.30 2gjxH1 VAL 230 HB -0.01 0.07 -0.20 -0.04 2.12 1.94 2gjxH1 VAL 230 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 2gjxH1 VAL 230 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 2gjxH1 THR 231 H -0.02 -0.04 0.01 -0.55 8.28 7.69 2gjxH1 THR 231 HA -0.11 0.20 0.77 -0.75 4.39 4.50 2gjxH1 THR 231 HB -0.27 0.02 0.03 -0.04 4.32 4.06 2gjxH1 THR 231 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.12 2gjxH1 HIS 232 H -0.01 0.09 0.11 -0.55 8.41 8.06 2gjxH1 HIS 232 HA -1.73 0.10 0.50 -0.75 4.63 2.75 2gjxH1 HIS 232 HB2 -0.22 -0.09 0.27 -0.04 3.26 3.18 2gjxH1 HIS 232 HB3 -0.64 0.02 0.15 -0.04 3.20 2.69 2gjxH1 HIS 232 HD2 0.12 -0.01 0.00 -0.04 6.97 7.04 2gjxH1 HIS 232 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.68 2gjxH1 ILE 233 H -0.36 0.51 -0.06 -0.55 8.25 7.78 2gjxH1 ILE 233 HA -0.10 0.28 0.93 -0.75 4.18 4.54 2gjxH1 ILE 233 HB -0.04 0.02 -0.24 -0.04 1.89 1.59 2gjxH1 ILE 233 HG12 -0.08 -0.16 -0.77 -0.04 1.49 0.43 2gjxH1 ILE 233 HG13 -0.03 0.08 -0.55 -0.04 1.21 0.68 2gjxH1 ILE 233 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 2gjxH1 ILE 233 HD13 -0.02 0.08 -0.15 -0.04 0.88 0.75 2gjxH1 TYR 234 H 0.16 0.73 0.12 -0.55 8.29 8.75 2gjxH1 TYR 234 HA 0.23 0.10 0.94 -0.75 4.56 5.07 2gjxH1 TYR 234 HB2 0.21 -0.04 0.06 -0.04 3.06 3.24 2gjxH1 TYR 234 HB3 0.24 0.00 0.01 -0.04 2.98 3.19 2gjxH1 TYR 234 HD2 0.23 -0.06 -0.12 -0.04 7.15 7.16 2gjxH1 TYR 234 HE2 0.19 0.10 -0.04 -0.04 6.85 7.06 2gjxH1 THR 235 H 0.19 0.14 0.05 -0.55 8.28 8.11 2gjxH1 THR 235 HA 0.06 0.20 0.52 -0.75 4.39 4.42 2gjxH1 THR 235 HB 0.05 -0.04 0.18 -0.04 4.32 4.47 2gjxH1 THR 235 HG23 0.05 0.07 -0.02 -0.04 1.22 1.28 2gjxH1 ALA 236 H 0.05 0.19 0.17 -0.55 8.40 8.27 2gjxH1 ALA 236 HA 0.10 0.16 0.45 -0.75 4.34 4.30 2gjxH1 ALA 236 HB3 0.06 0.04 0.11 -0.04 1.41 1.57 2gjxH1 GLN 237 H 0.06 0.08 -0.08 -0.55 8.47 7.98 2gjxH1 GLN 237 HA 0.05 0.12 0.39 -0.75 4.36 4.17 2gjxH1 GLN 237 HB2 0.04 0.05 0.10 -0.04 2.15 2.30 2gjxH1 GLN 237 HB3 0.06 -0.09 0.09 -0.04 2.02 2.03 2gjxH1 GLN 237 HG2 0.05 0.02 -0.04 -0.04 2.40 2.39 2gjxH1 GLN 237 HG3 0.06 0.00 -0.29 -0.04 2.39 2.12 2gjxH1 GLN 237 HE21 0.03 0.04 -0.01 -0.04 6.97 7.00 2gjxH1 GLN 237 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 2gjxH1 ASP 238 H 0.12 0.01 -0.29 -0.55 8.40 7.69 2gjxH1 ASP 238 HA 0.12 0.04 0.36 -0.75 4.63 4.39 2gjxH1 ASP 238 HB2 0.26 0.13 0.10 -0.04 2.71 3.17 2gjxH1 ASP 238 HB3 0.30 0.04 0.03 -0.04 2.70 3.04 2gjxH1 VAL 239 H 0.16 0.52 -0.19 -0.55 8.24 8.18 2gjxH1 VAL 239 HA 0.22 -0.01 0.38 -0.75 4.13 3.97 2gjxH1 VAL 239 HB 0.06 0.10 0.13 -0.04 2.12 2.38 2gjxH1 VAL 239 HG13 -0.21 0.00 -0.09 -0.04 0.97 0.63 2gjxH1 VAL 239 HG23 0.24 0.05 -0.04 -0.04 0.95 1.15 2gjxH1 LYS 240 H 0.07 0.57 -0.10 -0.55 8.42 8.40 2gjxH1 LYS 240 HA 0.03 0.08 0.45 -0.75 4.32 4.13 2gjxH1 LYS 240 HB2 0.05 0.07 0.21 -0.04 1.87 2.15 2gjxH1 LYS 240 HB3 0.04 -0.03 0.05 -0.04 1.79 1.80 2gjxH1 LYS 240 HG2 0.03 0.21 0.08 -0.04 1.46 1.75 2gjxH1 LYS 240 HG3 0.02 -0.10 -0.02 -0.04 1.46 1.33 2gjxH1 LYS 240 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2gjxH1 LYS 240 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 2gjxH1 LYS 240 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2gjxH1 LYS 240 HE3 -0.04 -0.07 -0.01 -0.04 2.99 2.83 2gjxH1 GLU 241 H 0.08 0.59 -0.05 -0.55 8.60 8.67 2gjxH1 GLU 241 HA 0.09 0.02 0.40 -0.75 4.29 4.04 2gjxH1 GLU 241 HB2 0.06 0.01 0.10 -0.04 2.09 2.22 2gjxH1 GLU 241 HB3 0.07 0.05 0.12 -0.04 1.99 2.18 2gjxH1 GLU 241 HG2 0.04 -0.00 -0.12 -0.04 2.34 2.22 2gjxH1 GLU 241 HG3 0.10 -0.01 0.05 -0.04 2.34 2.44 2gjxH1 VAL 242 H 0.12 0.56 -0.13 -0.55 8.24 8.24 2gjxH1 VAL 242 HA 0.01 -0.00 0.40 -0.75 4.13 3.79 2gjxH1 VAL 242 HB 0.27 0.14 0.15 -0.04 2.12 2.63 2gjxH1 VAL 242 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2gjxH1 VAL 242 HG23 0.11 0.06 0.02 -0.04 0.95 1.09 2gjxH1 ILE 243 H 0.14 0.52 -0.13 -0.55 8.25 8.24 2gjxH1 ILE 243 HA 0.17 0.02 0.43 -0.75 4.18 4.04 2gjxH1 ILE 243 HB 0.09 0.12 0.19 -0.04 1.89 2.24 2gjxH1 ILE 243 HG12 0.31 -0.11 0.07 -0.04 1.49 1.72 2gjxH1 ILE 243 HG13 0.19 0.22 0.15 -0.04 1.21 1.72 2gjxH1 ILE 243 HG23 0.12 -0.01 0.06 -0.04 0.93 1.06 2gjxH1 ILE 243 HD13 -0.09 -0.03 0.02 -0.04 0.88 0.74 2gjxH1 GLU 244 H 0.10 0.46 -0.12 -0.55 8.60 8.50 2gjxH1 GLU 244 HA 0.08 0.09 0.61 -0.75 4.29 4.32 2gjxH1 GLU 244 HB2 0.07 0.04 0.10 -0.04 2.09 2.26 2gjxH1 GLU 244 HB3 0.09 0.02 0.13 -0.04 1.99 2.19 2gjxH1 GLU 244 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 2gjxH1 GLU 244 HG3 0.05 -0.01 -0.16 -0.04 2.34 2.18 2gjxH1 TYR 245 H 0.19 0.74 0.02 -0.55 8.29 8.68 2gjxH1 TYR 245 HA -0.00 0.00 0.40 -0.75 4.56 4.21 2gjxH1 TYR 245 HB2 -0.01 0.08 0.14 -0.04 3.06 3.22 2gjxH1 TYR 245 HB3 -0.05 0.04 0.11 -0.04 2.98 3.04 2gjxH1 TYR 245 HD2 -0.07 0.00 -0.14 -0.04 7.15 6.91 2gjxH1 TYR 245 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.71 2gjxH1 ALA 246 H 0.13 0.46 -0.27 -0.55 8.40 8.18 2gjxH1 ALA 246 HA 0.02 0.05 0.39 -0.75 4.34 4.05 2gjxH1 ALA 246 HB3 0.03 0.00 -0.02 -0.04 1.41 1.39 2gjxH1 ARG 247 H 0.06 0.30 -0.29 -0.55 8.46 7.97 2gjxH1 ARG 247 HA -0.02 0.04 0.44 -0.75 4.34 4.05 2gjxH1 ARG 247 HB2 0.08 0.23 0.29 -0.04 1.90 2.46 2gjxH1 ARG 247 HB3 0.10 0.07 0.21 -0.04 1.80 2.13 2gjxH1 ARG 247 HG2 0.29 -0.09 -0.05 -0.04 1.67 1.78 2gjxH1 ARG 247 HG3 0.10 -0.05 0.13 -0.04 1.67 1.81 2gjxH1 ARG 247 HD2 0.18 0.14 -0.07 -0.04 3.22 3.42 2gjxH1 ARG 247 HD3 0.11 -0.01 0.01 -0.04 3.22 3.28 2gjxH1 LEU 248 H 0.03 0.54 -0.22 -0.55 8.37 8.17 2gjxH1 LEU 248 HA 0.13 -0.09 0.36 -0.75 4.35 4.00 2gjxH1 LEU 248 HB2 -0.14 0.18 0.06 -0.04 1.64 1.70 2gjxH1 LEU 248 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.57 2gjxH1 LEU 248 HG 0.01 0.24 0.06 -0.04 1.64 1.91 2gjxH1 LEU 248 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 2gjxH1 LEU 248 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2gjxH1 ARG 249 H 0.00 0.33 -0.66 -0.55 8.46 7.58 2gjxH1 ARG 249 HA 0.05 0.13 0.82 -0.75 4.34 4.59 2gjxH1 ARG 249 HB2 -0.07 0.04 0.02 -0.04 1.90 1.85 2gjxH1 ARG 249 HB3 -0.06 0.05 0.10 -0.04 1.80 1.86 2gjxH1 ARG 249 HG2 -0.12 0.01 -0.05 -0.04 1.67 1.46 2gjxH1 ARG 249 HG3 -0.18 -0.09 -0.30 -0.04 1.67 1.06 2gjxH1 ARG 249 HD2 -0.24 0.05 -0.15 -0.04 3.22 2.84 2gjxH1 ARG 249 HD3 -0.18 0.06 -0.19 -0.04 3.22 2.86 2gjxH1 GLY 250 H 0.15 0.43 -0.24 -0.55 8.43 8.23 2gjxH1 GLY 250 HA2 -0.44 -0.09 0.31 -0.51 4.01 3.28 2gjxH1 GLY 250 HA3 0.08 0.01 0.43 -0.51 4.01 4.02 2gjxH1 ILE 251 H -0.08 0.56 -0.04 -0.55 8.25 8.14 2gjxH1 ILE 251 HA -0.07 0.30 0.96 -0.75 4.18 4.62 2gjxH1 ILE 251 HB -0.02 -0.12 -0.03 -0.04 1.89 1.68 2gjxH1 ILE 251 HG12 -0.02 0.20 -0.19 -0.04 1.49 1.44 2gjxH1 ILE 251 HG13 -0.03 0.08 -0.59 -0.04 1.21 0.64 2gjxH1 ILE 251 HG23 0.03 -0.05 -0.40 -0.04 0.93 0.47 2gjxH1 ILE 251 HD13 -0.05 -0.05 -0.13 -0.04 0.88 0.61 2gjxH1 ARG 252 H -0.05 0.82 0.27 -0.55 8.46 8.94 2gjxH1 ARG 252 HA 0.00 0.12 0.65 -0.75 4.34 4.36 2gjxH1 ARG 252 HB2 0.01 -0.12 -0.04 -0.04 1.90 1.70 2gjxH1 ARG 252 HB3 0.03 -0.03 0.00 -0.04 1.80 1.76 2gjxH1 ARG 252 HG2 -0.14 -0.01 -0.20 -0.04 1.67 1.28 2gjxH1 ARG 252 HG3 -0.08 0.25 0.02 -0.04 1.67 1.82 2gjxH1 ARG 252 HD2 -0.01 0.26 -0.26 -0.04 3.22 3.17 2gjxH1 ARG 252 HD3 -0.03 0.07 -0.44 -0.04 3.22 2.78 2gjxH1 VAL 253 H 0.13 0.19 0.15 -0.55 8.24 8.16 2gjxH1 VAL 253 HA 0.23 0.19 0.92 -0.75 4.13 4.71 2gjxH1 VAL 253 HB 0.32 -0.00 0.23 -0.04 2.12 2.62 2gjxH1 VAL 253 HG13 0.59 -0.02 -0.12 -0.04 0.97 1.38 2gjxH1 VAL 253 HG23 0.27 0.02 -0.10 -0.04 0.95 1.10 2gjxH1 LEU 254 H -0.01 0.50 0.08 -0.55 8.37 8.40 2gjxH1 LEU 254 HA -0.05 0.23 0.80 -0.75 4.35 4.58 2gjxH1 LEU 254 HB2 -0.02 -0.01 -0.20 -0.04 1.64 1.37 2gjxH1 LEU 254 HB3 -0.20 -0.08 -0.03 -0.04 1.64 1.29 2gjxH1 LEU 254 HG 0.01 0.10 -0.26 -0.04 1.64 1.45 2gjxH1 LEU 254 HD13 0.05 -0.01 -0.24 -0.04 0.93 0.68 2gjxH1 LEU 254 HD23 -0.22 0.01 -0.33 -0.04 0.89 0.32 2gjxH1 ALA 255 H -0.35 0.26 0.15 -0.55 8.40 7.91 2gjxH1 ALA 255 HA -0.38 0.12 0.64 -0.75 4.34 3.97 2gjxH1 ALA 255 HB3 -1.30 0.00 0.04 -0.04 1.41 0.12 2gjxH1 GLU 256 H -0.43 0.17 0.21 -0.55 8.60 8.00 2gjxH1 GLU 256 HA 0.07 0.47 0.94 -0.75 4.29 5.02 2gjxH1 GLU 256 HB2 -0.10 0.02 -0.17 -0.04 2.09 1.80 2gjxH1 GLU 256 HB3 0.02 0.02 0.17 -0.04 1.99 2.17 2gjxH1 GLU 256 HG2 0.18 -0.08 -0.38 -0.04 2.34 2.02 2gjxH1 GLU 256 HG3 0.36 -0.00 -0.34 -0.04 2.34 2.32 2gjxH1 PHE 257 H 0.41 0.45 0.03 -0.55 8.34 8.68 2gjxH1 PHE 257 HA 0.20 0.09 0.90 -0.75 4.62 5.05 2gjxH1 PHE 257 HB2 0.40 0.05 0.11 -0.04 3.15 3.67 2gjxH1 PHE 257 HB3 0.81 0.05 0.01 -0.04 3.06 3.89 2gjxH1 PHE 257 HD2 -0.04 0.06 -0.13 -0.04 7.28 7.13 2gjxH1 PHE 257 HE2 -0.37 0.01 -0.10 -0.04 7.38 6.88 2gjxH1 PHE 257 HZ -1.10 -0.00 -0.09 -0.04 7.32 6.09 2gjxH1 ASP 258 H 0.20 0.15 -0.10 -0.55 8.40 8.10 2gjxH1 ASP 258 HA 0.30 -0.02 0.32 -0.75 4.63 4.48 2gjxH1 ASP 258 HB2 0.22 0.06 0.11 -0.04 2.71 3.05 2gjxH1 ASP 258 HB3 0.20 0.25 -0.08 -0.04 2.70 3.03 2gjxH1 THR 259 H 0.20 0.16 0.37 -0.55 8.28 8.46 2gjxH1 THR 259 HA -0.14 0.09 0.43 -0.75 4.39 4.02 2gjxH1 THR 259 HB 0.23 -0.06 0.02 -0.04 4.32 4.47 2gjxH1 THR 259 HG23 -0.23 0.05 -0.11 -0.04 1.22 0.89 2gjxH1 PRO 260 HA -0.12 0.18 0.37 -0.51 4.44 4.36 2gjxH1 PRO 260 HB2 -0.03 -0.10 0.11 -0.04 2.28 2.22 2gjxH1 PRO 260 HB3 -0.52 0.14 0.08 -0.04 2.02 1.68 2gjxH1 PRO 260 HG2 0.07 -0.05 0.00 -0.04 2.03 2.01 2gjxH1 PRO 260 HG3 0.13 0.07 0.05 -0.04 2.03 2.24 2gjxH1 PRO 260 HD2 0.12 -0.02 0.27 -0.04 3.68 4.00 2gjxH1 PRO 260 HD3 0.27 0.19 0.22 -0.04 3.65 4.28 2gjxH1 GLY 261 H -0.00 0.14 -0.21 -0.55 8.43 7.81 2gjxH1 GLY 261 HA2 -0.21 0.03 0.61 -0.51 4.01 3.93 2gjxH1 GLY 261 HA3 -0.16 0.16 0.26 -0.51 4.01 3.76 2gjxH1 HIS 262 H -0.33 0.12 0.13 -0.55 8.41 7.79 2gjxH1 HIS 262 HA -0.04 -0.04 0.36 -0.75 4.63 4.16 2gjxH1 HIS 262 HB2 0.04 0.25 0.02 -0.04 3.26 3.53 2gjxH1 HIS 262 HB3 0.07 -0.12 0.27 -0.04 3.20 3.36 2gjxH1 HIS 262 HD2 -0.07 0.03 -0.27 -0.04 6.97 6.61 2gjxH1 HIS 262 HE1 -0.33 0.00 -0.02 -0.04 7.75 7.36 2gjxH1 THR 263 H -0.08 0.08 -0.20 -0.55 8.28 7.53 2gjxH1 THR 263 HA 0.13 0.26 0.79 -0.75 4.39 4.81 2gjxH1 THR 263 HB -0.46 -0.02 0.05 -0.04 4.32 3.85 2gjxH1 THR 263 HG23 -0.88 0.04 -0.40 -0.04 1.22 -0.06 2gjxH1 LEU 264 H 0.10 0.01 -0.14 -0.55 8.37 7.78 2gjxH1 LEU 264 HA 0.03 0.12 0.50 -0.75 4.35 4.24 2gjxH1 LEU 264 HB2 0.05 0.03 0.14 -0.04 1.64 1.82 2gjxH1 LEU 264 HB3 0.03 0.10 0.03 -0.04 1.64 1.76 2gjxH1 LEU 264 HG -0.02 -0.20 0.03 -0.04 1.64 1.42 2gjxH1 LEU 264 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2gjxH1 LEU 264 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 2gjxH1 SER 265 H 0.23 0.07 -0.16 -0.55 8.46 8.05 2gjxH1 SER 265 HA 0.04 0.16 0.39 -0.75 4.49 4.33 2gjxH1 SER 265 HB2 0.12 -0.02 -0.22 -0.04 3.95 3.78 2gjxH1 SER 265 HB3 0.08 0.15 -0.37 -0.04 3.93 3.74 2gjxH1 TRP 266 H 0.63 -0.06 -0.56 -0.55 7.97 7.43 2gjxH1 TRP 266 HA -0.23 0.04 0.37 -0.75 4.62 4.04 2gjxH1 TRP 266 HB2 -0.07 0.17 -0.02 -0.04 3.23 3.27 2gjxH1 TRP 266 HB3 -0.18 -0.04 -0.06 -0.04 3.23 2.91 2gjxH1 TRP 266 HD1 0.16 -0.18 -0.13 -0.04 7.22 7.03 2gjxH1 TRP 266 HE1 0.20 -0.03 -0.12 -0.04 10.20 10.21 2gjxH1 TRP 266 HE3 0.06 -0.01 -0.07 -0.04 7.59 7.53 2gjxH1 TRP 266 HZ2 0.41 -0.14 -0.18 -0.04 7.44 7.49 2gjxH1 TRP 266 HZ3 -0.17 -0.05 -0.09 -0.04 7.13 6.79 2gjxH1 TRP 266 HH2 0.21 -0.01 -0.10 -0.04 7.19 7.25 2gjxH1 GLY 267 H 0.06 0.17 -0.46 -0.55 8.43 7.65 2gjxH1 GLY 267 HA2 -0.19 -0.19 0.25 -0.51 4.01 3.37 2gjxH1 GLY 267 HA3 -0.19 0.05 0.28 -0.51 4.01 3.64 2gjxH1 PRO 268 HA -0.15 -0.08 0.38 -0.51 4.44 4.08 2gjxH1 PRO 268 HB2 -0.10 0.10 -0.17 -0.04 2.28 2.07 2gjxH1 PRO 268 HB3 -0.09 -0.07 0.06 -0.04 2.02 1.88 2gjxH1 PRO 268 HG2 -0.07 0.15 0.03 -0.04 2.03 2.09 2gjxH1 PRO 268 HG3 -0.11 -0.08 0.04 -0.04 2.03 1.84 2gjxH1 PRO 268 HD2 -0.08 0.30 -0.11 -0.04 3.68 3.75 2gjxH1 PRO 268 HD3 -0.13 0.07 0.13 -0.04 3.65 3.68 2gjxH1 GLY 269 H -0.10 0.05 0.03 -0.55 8.43 7.86 2gjxH1 GLY 269 HA2 -0.08 -0.08 0.36 -0.51 4.01 3.70 2gjxH1 GLY 269 HA3 -0.14 0.29 0.43 -0.51 4.01 4.08 2gjxH1 ILE 270 H -0.21 0.67 -0.54 -0.55 8.25 7.62 2gjxH1 ILE 270 HA -0.14 0.13 0.88 -0.75 4.18 4.30 2gjxH1 ILE 270 HB -0.32 -0.10 -0.05 -0.04 1.89 1.38 2gjxH1 ILE 270 HG12 -0.21 -0.00 0.03 -0.04 1.49 1.27 2gjxH1 ILE 270 HG13 -0.71 -0.07 -0.02 -0.04 1.21 0.36 2gjxH1 ILE 270 HG23 -0.62 0.06 0.07 -0.04 0.93 0.39 2gjxH1 ILE 270 HD13 -0.40 0.03 -0.25 -0.04 0.88 0.22 2gjxH1 PRO 271 HA -0.15 0.10 0.42 -0.51 4.44 4.30 2gjxH1 PRO 271 HB2 -0.05 0.00 -0.03 -0.04 2.28 2.16 2gjxH1 PRO 271 HB3 -0.07 0.02 0.05 -0.04 2.02 1.98 2gjxH1 PRO 271 HG2 -0.04 -0.00 0.04 -0.04 2.03 1.98 2gjxH1 PRO 271 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2gjxH1 PRO 271 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 2gjxH1 PRO 271 HD3 -0.07 0.23 -0.12 -0.04 3.65 3.65 2gjxH1 GLY 272 H -0.11 0.16 0.13 -0.55 8.43 8.07 2gjxH1 GLY 272 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 2gjxH1 GLY 272 HA3 -0.05 0.06 0.43 -0.51 4.01 3.94 2gjxH1 LEU 273 H -0.19 0.28 -0.57 -0.55 8.37 7.35 2gjxH1 LEU 273 HA -0.17 -0.01 0.35 -0.75 4.35 3.76 2gjxH1 LEU 273 HB2 -0.43 0.07 -0.04 -0.04 1.64 1.20 2gjxH1 LEU 273 HB3 -0.27 0.11 0.02 -0.04 1.64 1.46 2gjxH1 LEU 273 HG -0.22 -0.09 -0.21 -0.04 1.64 1.08 2gjxH1 LEU 273 HD13 -0.34 -0.02 -0.00 -0.04 0.93 0.53 2gjxH1 LEU 273 HD23 -0.47 0.01 -0.12 -0.04 0.89 0.27 2gjxH1 LEU 274 H -0.16 0.08 -0.08 -0.55 8.37 7.67 2gjxH1 LEU 274 HA -0.03 0.14 0.56 -0.75 4.35 4.27 2gjxH1 LEU 274 HB2 -0.25 -0.06 -0.04 -0.04 1.64 1.25 2gjxH1 LEU 274 HB3 0.04 0.04 -0.12 -0.04 1.64 1.56 2gjxH1 LEU 274 HG -0.14 -0.02 -0.05 -0.04 1.64 1.39 2gjxH1 LEU 274 HD13 -0.09 0.05 0.01 -0.04 0.93 0.86 2gjxH1 LEU 274 HD23 -0.08 0.08 -0.25 -0.04 0.89 0.60 2gjxH1 THR 275 H 0.11 0.56 0.03 -0.55 8.28 8.43 2gjxH1 THR 275 HA 0.17 0.18 0.57 -0.75 4.39 4.56 2gjxH1 THR 275 HB 0.17 -0.14 -0.04 -0.04 4.32 4.27 2gjxH1 THR 275 HG23 0.29 -0.00 -0.32 -0.04 1.22 1.15 2gjxH1 PRO 276 HA -0.15 0.09 0.53 -0.51 4.44 4.40 2gjxH1 PRO 276 HB2 -0.10 0.10 -0.05 -0.04 2.28 2.19 2gjxH1 PRO 276 HB3 0.07 0.04 0.03 -0.04 2.02 2.11 2gjxH1 PRO 276 HG2 0.21 -0.05 0.10 -0.04 2.03 2.25 2gjxH1 PRO 276 HG3 0.15 0.03 0.06 -0.04 2.03 2.23 2gjxH1 PRO 276 HD2 0.17 -0.00 0.21 -0.04 3.68 4.03 2gjxH1 PRO 276 HD3 0.21 0.34 0.19 -0.04 3.65 4.35 2gjxH1 CYS 277 H -0.19 0.51 0.23 -0.55 8.50 8.50 2gjxH1 CYS 277 HA 0.11 0.14 0.45 -0.75 4.58 4.52 2gjxH1 CYS 277 HB2 -0.11 -0.05 -0.00 -0.04 2.97 2.76 2gjxH1 CYS 277 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.90 2gjxH1 TYR 278 H 0.17 0.24 0.04 -0.55 8.29 8.19 2gjxH1 TYR 278 HA -0.04 -0.05 0.75 -0.75 4.56 4.47 2gjxH1 TYR 278 HB2 0.00 0.21 -0.27 -0.04 3.06 2.96 2gjxH1 TYR 278 HB3 -0.00 -0.14 -0.27 -0.04 2.98 2.52 2gjxH1 TYR 278 HD2 0.00 -0.11 -0.34 -0.04 7.15 6.66 2gjxH1 TYR 278 HE2 0.02 0.08 -0.08 -0.04 6.85 6.82 2gjxH1 SER 279 H 0.01 -0.05 0.04 -0.55 8.46 7.91 2gjxH1 SER 279 HA 0.01 0.15 0.56 -0.75 4.49 4.45 2gjxH1 SER 279 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 2gjxH1 SER 279 HB3 -0.00 0.08 0.04 -0.04 3.93 4.00 2gjxH1 GLY 280 H 0.09 -0.23 0.02 -0.55 8.43 7.76 2gjxH1 GLY 280 HA2 0.04 0.24 0.65 -0.51 4.01 4.44 2gjxH1 GLY 280 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 2gjxH1 SER 281 H 0.09 0.02 0.15 -0.55 8.46 8.18 2gjxH1 SER 281 HA 0.10 0.22 0.62 -0.75 4.49 4.68 2gjxH1 SER 281 HB2 0.05 -0.02 0.02 -0.04 3.95 3.95 2gjxH1 SER 281 HB3 0.05 0.02 0.22 -0.04 3.93 4.18 2gjxH1 GLU 282 H 0.20 -0.20 0.02 -0.55 8.60 8.07 2gjxH1 GLU 282 HA 0.09 0.10 0.40 -0.75 4.29 4.14 2gjxH1 GLU 282 HB2 0.09 0.27 0.50 -0.04 2.09 2.91 2gjxH1 GLU 282 HB3 0.05 -0.11 -0.18 -0.04 1.99 1.71 2gjxH1 GLU 282 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.29 2gjxH1 GLU 282 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2gjxH1 PRO 283 HA -1.24 0.00 0.25 -0.51 4.44 2.94 2gjxH1 PRO 283 HB2 -0.54 0.11 0.14 -0.04 2.28 1.95 2gjxH1 PRO 283 HB3 -0.48 0.01 0.12 -0.04 2.02 1.63 2gjxH1 PRO 283 HG2 -0.17 0.12 -0.05 -0.04 2.03 1.89 2gjxH1 PRO 283 HG3 -0.11 0.03 -0.04 -0.04 2.03 1.86 2gjxH1 PRO 283 HD2 -0.16 0.25 -0.23 -0.04 3.68 3.50 2gjxH1 PRO 283 HD3 -0.09 0.21 -1.10 -0.04 3.65 2.63 2gjxH1 SER 284 H -0.18 -0.26 0.10 -0.55 8.46 7.58 2gjxH1 SER 284 HA -0.13 0.02 0.35 -0.75 4.49 3.98 2gjxH1 SER 284 HB2 -0.12 -0.00 0.05 -0.04 3.95 3.84 2gjxH1 SER 284 HB3 -0.10 -0.07 -0.11 -0.04 3.93 3.62 2gjxH1 GLY 285 H -0.26 -0.04 0.19 -0.55 8.43 7.78 2gjxH1 GLY 285 HA2 -0.34 0.12 0.42 -0.51 4.01 3.70 2gjxH1 GLY 285 HA3 -0.20 0.05 0.44 -0.51 4.01 3.79 2gjxH1 THR 286 H -0.22 -0.05 0.16 -0.55 8.28 7.61 2gjxH1 THR 286 HA -0.17 0.15 0.63 -0.75 4.39 4.24 2gjxH1 THR 286 HB -0.08 0.09 0.03 -0.04 4.32 4.32 2gjxH1 THR 286 HG23 -0.08 0.01 0.02 -0.04 1.22 1.13 2gjxH1 PHE 287 H 0.09 0.18 0.20 -0.55 8.34 8.26 2gjxH1 PHE 287 HA -0.04 0.19 0.94 -0.75 4.62 4.96 2gjxH1 PHE 287 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.15 2gjxH1 PHE 287 HB3 -0.04 0.04 -0.12 -0.04 3.06 2.90 2gjxH1 PHE 287 HD2 -0.03 -0.03 -0.24 -0.04 7.28 6.95 2gjxH1 PHE 287 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 2gjxH1 PHE 287 HZ -0.03 -0.03 -0.03 -0.04 7.32 7.19 2gjxH1 GLY 288 H 0.06 0.64 0.19 -0.55 8.43 8.78 2gjxH1 GLY 288 HA2 -0.11 0.06 0.69 -0.51 4.01 4.13 2gjxH1 GLY 288 HA3 -0.15 -0.07 0.38 -0.51 4.01 3.67 2gjxH1 PRO 289 HA -0.15 0.11 0.48 -0.51 4.44 4.36 2gjxH1 PRO 289 HB2 -0.14 0.04 -0.01 -0.04 2.28 2.13 2gjxH1 PRO 289 HB3 -0.34 -0.14 0.01 -0.04 2.02 1.51 2gjxH1 PRO 289 HG2 -0.87 0.11 -0.07 -0.04 2.03 1.16 2gjxH1 PRO 289 HG3 -1.09 0.09 0.09 -0.04 2.03 1.08 2gjxH1 PRO 289 HD2 -0.46 0.04 0.13 -0.04 3.68 3.35 2gjxH1 PRO 289 HD3 -0.45 0.02 0.20 -0.04 3.65 3.38 2gjxH1 VAL 290 H -0.08 0.27 0.17 -0.55 8.24 8.05 2gjxH1 VAL 290 HA -0.06 0.16 0.51 -0.75 4.13 3.99 2gjxH1 VAL 290 HB -0.22 -0.14 0.12 -0.04 2.12 1.83 2gjxH1 VAL 290 HG13 -0.14 0.04 -0.16 -0.04 0.97 0.67 2gjxH1 VAL 290 HG23 -0.25 0.06 0.01 -0.04 0.95 0.73 2gjxH1 ASN 291 H -0.01 0.85 0.32 -0.55 8.53 9.15 2gjxH1 ASN 291 HA 0.09 0.02 0.45 -0.75 4.76 4.57 2gjxH1 ASN 291 HB2 0.04 0.10 -0.16 -0.04 2.88 2.82 2gjxH1 ASN 291 HB3 -0.04 0.07 0.16 -0.04 2.79 2.94 2gjxH1 ASN 291 HD21 0.02 -0.06 -0.06 -0.04 7.03 6.89 2gjxH1 ASN 291 HD22 0.05 0.17 -0.06 -0.04 7.74 7.86 2gjxH1 PRO 292 HA -0.12 0.17 0.46 -0.51 4.44 4.45 2gjxH1 PRO 292 HB2 -0.07 0.05 0.09 -0.04 2.28 2.30 2gjxH1 PRO 292 HB3 -0.42 0.01 0.03 -0.04 2.02 1.60 2gjxH1 PRO 292 HG2 -0.77 0.01 -0.07 -0.04 2.03 1.16 2gjxH1 PRO 292 HG3 -1.63 -0.01 0.01 -0.04 2.03 0.37 2gjxH1 PRO 292 HD2 -0.42 0.01 0.11 -0.04 3.68 3.35 2gjxH1 PRO 292 HD3 -0.24 0.25 0.29 -0.04 3.65 3.91 2gjxH1 SER 293 H -0.16 -0.01 -0.32 -0.55 8.46 7.42 2gjxH1 SER 293 HA -0.61 0.27 0.91 -0.75 4.49 4.31 2gjxH1 SER 293 HB2 -0.80 0.02 0.08 -0.04 3.95 3.20 2gjxH1 SER 293 HB3 -0.41 -0.00 -0.05 -0.04 3.93 3.42 2gjxH1 LEU 294 H -0.07 0.07 -0.09 -0.55 8.37 7.73 2gjxH1 LEU 294 HA -0.02 0.15 0.60 -0.75 4.35 4.33 2gjxH1 LEU 294 HB2 -0.03 0.10 0.05 -0.04 1.64 1.72 2gjxH1 LEU 294 HB3 0.01 -0.15 0.09 -0.04 1.64 1.54 2gjxH1 LEU 294 HG -0.03 -0.07 -0.02 -0.04 1.64 1.47 2gjxH1 LEU 294 HD13 -0.01 0.06 0.03 -0.04 0.93 0.98 2gjxH1 LEU 294 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2gjxH1 ASN 295 H 0.06 0.15 0.18 -0.55 8.53 8.37 2gjxH1 ASN 295 HA 0.25 0.22 0.61 -0.75 4.76 5.09 2gjxH1 ASN 295 HB2 0.08 -0.02 0.15 -0.04 2.88 3.04 2gjxH1 ASN 295 HB3 0.11 0.02 -0.00 -0.04 2.79 2.88 2gjxH1 ASN 295 HD21 0.06 0.05 0.00 -0.04 7.03 7.10 2gjxH1 ASN 295 HD22 0.06 -0.01 0.01 -0.04 7.74 7.77 2gjxH1 ASN 296 H 0.07 0.13 0.03 -0.55 8.53 8.21 2gjxH1 ASN 296 HA 0.12 0.06 0.41 -0.75 4.76 4.59 2gjxH1 ASN 296 HB2 0.05 0.01 0.10 -0.04 2.88 3.00 2gjxH1 ASN 296 HB3 0.02 0.07 -0.03 -0.04 2.79 2.81 2gjxH1 ASN 296 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 2gjxH1 ASN 296 HD22 -0.01 0.07 -0.05 -0.04 7.74 7.72 2gjxH1 THR 297 H 0.02 0.07 -0.72 -0.55 8.28 7.11 2gjxH1 THR 297 HA -0.05 0.08 0.37 -0.75 4.39 4.04 2gjxH1 THR 297 HB -0.28 0.20 -0.02 -0.04 4.32 4.18 2gjxH1 THR 297 HG23 -0.30 0.00 -0.15 -0.04 1.22 0.73 2gjxH1 TYR 298 H 0.18 0.35 -0.26 -0.55 8.29 8.02 2gjxH1 TYR 298 HA 0.14 0.12 0.52 -0.75 4.56 4.58 2gjxH1 TYR 298 HB2 0.07 0.08 0.06 -0.04 3.06 3.22 2gjxH1 TYR 298 HB3 0.04 0.01 -0.00 -0.04 2.98 2.99 2gjxH1 TYR 298 HD2 0.00 0.03 -0.01 -0.04 7.15 7.13 2gjxH1 TYR 298 HE2 -0.07 0.04 -0.12 -0.04 6.85 6.66 2gjxH1 GLU 299 H 0.21 0.30 -0.12 -0.55 8.60 8.45 2gjxH1 GLU 299 HA 0.19 0.10 0.54 -0.75 4.29 4.37 2gjxH1 GLU 299 HB2 0.18 -0.01 0.16 -0.04 2.09 2.37 2gjxH1 GLU 299 HB3 0.21 0.02 -0.04 -0.04 1.99 2.14 2gjxH1 GLU 299 HG2 0.13 -0.01 -0.01 -0.04 2.34 2.40 2gjxH1 GLU 299 HG3 0.13 0.02 0.02 -0.04 2.34 2.48 2gjxH1 PHE 300 H 0.29 0.59 -0.10 -0.55 8.34 8.57 2gjxH1 PHE 300 HA 0.23 0.02 0.42 -0.75 4.62 4.54 2gjxH1 PHE 300 HB2 -0.19 0.00 0.09 -0.04 3.15 3.02 2gjxH1 PHE 300 HB3 -0.05 0.17 0.14 -0.04 3.06 3.27 2gjxH1 PHE 300 HD2 -0.83 0.05 -0.09 -0.04 7.28 6.37 2gjxH1 PHE 300 HE2 -0.29 -0.00 -0.07 -0.04 7.38 6.97 2gjxH1 PHE 300 HZ -0.36 0.01 -0.06 -0.04 7.32 6.87 2gjxH1 MET 301 H 0.30 0.38 -0.33 -0.55 8.47 8.27 2gjxH1 MET 301 HA 0.27 0.01 0.35 -0.75 4.52 4.40 2gjxH1 MET 301 HB2 0.24 0.30 0.17 -0.04 2.15 2.82 2gjxH1 MET 301 HB3 0.19 0.04 -0.00 -0.04 2.03 2.22 2gjxH1 MET 301 HG2 0.07 -0.02 -0.01 -0.04 2.63 2.63 2gjxH1 MET 301 HG3 0.25 -0.01 0.08 -0.04 2.56 2.83 2gjxH1 MET 301 HE3 0.33 0.01 -0.03 -0.04 2.10 2.37 2gjxH1 SER 302 H 0.21 0.22 -0.74 -0.55 8.46 7.61 2gjxH1 SER 302 HA 0.24 0.14 0.75 -0.75 4.49 4.86 2gjxH1 SER 302 HB2 0.17 0.08 0.08 -0.04 3.95 4.24 2gjxH1 SER 302 HB3 0.18 0.04 0.19 -0.04 3.93 4.29 2gjxH1 THR 303 H 0.21 0.61 0.09 -0.55 8.28 8.64 2gjxH1 THR 303 HA 0.08 0.09 0.50 -0.75 4.39 4.30 2gjxH1 THR 303 HB 0.36 0.02 0.10 -0.04 4.32 4.76 2gjxH1 THR 303 HG23 -0.15 -0.02 -0.02 -0.04 1.22 1.00 2gjxH1 PHE 304 H 0.17 0.57 -0.09 -0.55 8.34 8.44 2gjxH1 PHE 304 HA -0.14 -0.01 0.52 -0.75 4.62 4.23 2gjxH1 PHE 304 HB2 -0.54 -0.01 0.06 -0.04 3.15 2.62 2gjxH1 PHE 304 HB3 -0.49 0.12 0.10 -0.04 3.06 2.75 2gjxH1 PHE 304 HD2 -0.42 -0.01 -0.09 -0.04 7.28 6.72 2gjxH1 PHE 304 HE2 -0.46 0.00 -0.10 -0.04 7.38 6.79 2gjxH1 PHE 304 HZ -0.94 -0.02 -0.10 -0.04 7.32 6.22 2gjxH1 PHE 305 H 0.24 0.31 -0.27 -0.55 8.34 8.06 2gjxH1 PHE 305 HA -0.33 -0.01 0.42 -0.75 4.62 3.95 2gjxH1 PHE 305 HB2 0.10 0.36 0.13 -0.04 3.15 3.69 2gjxH1 PHE 305 HB3 0.06 0.03 -0.01 -0.04 3.06 3.11 2gjxH1 PHE 305 HD2 0.11 0.06 0.04 -0.04 7.28 7.45 2gjxH1 PHE 305 HE2 0.25 -0.01 -0.04 -0.04 7.38 7.53 2gjxH1 PHE 305 HZ 0.35 0.18 0.03 -0.04 7.32 7.85 2gjxH1 LEU 306 H -0.05 0.22 -0.61 -0.55 8.37 7.39 2gjxH1 LEU 306 HA -0.70 0.15 0.51 -0.75 4.35 3.56 2gjxH1 LEU 306 HB2 -0.06 0.29 0.12 -0.04 1.64 1.96 2gjxH1 LEU 306 HB3 -0.12 -0.00 0.02 -0.04 1.64 1.49 2gjxH1 LEU 306 HG -0.60 0.05 0.02 -0.04 1.64 1.07 2gjxH1 LEU 306 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2gjxH1 LEU 306 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 2gjxH1 GLU 307 H -0.26 0.27 -0.24 -0.55 8.60 7.82 2gjxH1 GLU 307 HA -0.17 0.06 0.41 -0.75 4.29 3.84 2gjxH1 GLU 307 HB2 -0.42 0.03 0.17 -0.04 2.09 1.83 2gjxH1 GLU 307 HB3 -0.54 0.25 0.24 -0.04 1.99 1.91 2gjxH1 GLU 307 HG2 -0.43 0.04 -0.22 -0.04 2.34 1.69 2gjxH1 GLU 307 HG3 -1.09 -0.00 0.04 -0.04 2.34 1.24 2gjxH1 VAL 308 H -0.54 0.47 -0.07 -0.55 8.24 7.54 2gjxH1 VAL 308 HA -0.20 -0.04 0.38 -0.75 4.13 3.51 2gjxH1 VAL 308 HB -0.37 0.11 0.09 -0.04 2.12 1.90 2gjxH1 VAL 308 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 2gjxH1 VAL 308 HG23 -1.51 0.03 -0.04 -0.04 0.95 -0.61 2gjxH1 SER 309 H -0.14 0.40 -0.41 -0.55 8.46 7.77 2gjxH1 SER 309 HA 0.05 0.14 0.46 -0.75 4.49 4.38 2gjxH1 SER 309 HB2 -0.04 0.06 0.08 -0.04 3.95 4.00 2gjxH1 SER 309 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 2gjxH1 SER 310 H -0.10 0.19 -0.55 -0.55 8.46 7.45 2gjxH1 SER 310 HA -0.02 0.15 0.68 -0.75 4.49 4.55 2gjxH1 SER 310 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.01 2gjxH1 SER 310 HB3 0.02 -0.12 0.06 -0.04 3.93 3.85 2gjxH1 VAL 311 H -0.06 0.26 -0.16 -0.55 8.24 7.74 2gjxH1 VAL 311 HA -0.07 0.08 0.76 -0.75 4.13 4.14 2gjxH1 VAL 311 HB -0.32 0.02 0.14 -0.04 2.12 1.93 2gjxH1 VAL 311 HG13 -0.40 -0.03 -0.09 -0.04 0.97 0.41 2gjxH1 VAL 311 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 2gjxH1 PHE 312 H 0.07 0.60 0.13 -0.55 8.34 8.58 2gjxH1 PHE 312 HA 0.05 0.08 0.79 -0.75 4.62 4.78 2gjxH1 PHE 312 HB2 0.01 0.13 0.21 -0.04 3.15 3.45 2gjxH1 PHE 312 HB3 0.04 0.01 0.12 -0.04 3.06 3.19 2gjxH1 PHE 312 HD2 0.00 0.16 0.09 -0.04 7.28 7.49 2gjxH1 PHE 312 HE2 -0.09 -0.04 -0.04 -0.04 7.38 7.16 2gjxH1 PHE 312 HZ -0.51 -0.08 -0.04 -0.04 7.32 6.65 2gjxH1 PRO 313 HA 0.09 0.19 0.32 -0.51 4.44 4.53 2gjxH1 PRO 313 HB2 0.09 -0.04 0.00 -0.04 2.28 2.29 2gjxH1 PRO 313 HB3 0.07 0.03 0.06 -0.04 2.02 2.14 2gjxH1 PRO 313 HG2 0.11 -0.04 0.09 -0.04 2.03 2.16 2gjxH1 PRO 313 HG3 0.08 0.01 0.09 -0.04 2.03 2.18 2gjxH1 PRO 313 HD2 0.19 -0.02 0.31 -0.04 3.68 4.12 2gjxH1 PRO 313 HD3 0.05 0.41 0.34 -0.04 3.65 4.42 2gjxH1 ASP 314 H 0.17 0.03 -0.15 -0.55 8.40 7.91 2gjxH1 ASP 314 HA 0.13 -0.01 0.40 -0.75 4.63 4.40 2gjxH1 ASP 314 HB2 0.13 -0.04 0.13 -0.04 2.71 2.89 2gjxH1 ASP 314 HB3 0.13 0.18 0.08 -0.04 2.70 3.05 2gjxH1 PHE 315 H 0.24 0.02 0.22 -0.55 8.34 8.26 2gjxH1 PHE 315 HA -0.05 0.27 0.48 -0.75 4.62 4.56 2gjxH1 PHE 315 HB2 -0.04 0.03 0.19 -0.04 3.15 3.29 2gjxH1 PHE 315 HB3 -0.07 -0.13 0.14 -0.04 3.06 2.96 2gjxH1 PHE 315 HD2 -0.60 0.04 0.02 -0.04 7.28 6.70 2gjxH1 PHE 315 HE2 -0.31 0.03 -0.05 -0.04 7.38 7.01 2gjxH1 PHE 315 HZ -0.19 -0.01 -0.12 -0.04 7.32 6.96 2gjxH1 TYR 316 H 0.23 -0.02 -0.25 -0.55 8.29 7.69 2gjxH1 TYR 316 HA -0.22 0.23 0.80 -0.75 4.56 4.62 2gjxH1 TYR 316 HB2 0.04 -0.04 -0.10 -0.04 3.06 2.93 2gjxH1 TYR 316 HB3 -0.03 -0.02 -0.22 -0.04 2.98 2.67 2gjxH1 TYR 316 HD2 0.04 -0.06 -0.20 -0.04 7.15 6.89 2gjxH1 TYR 316 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 2gjxH1 LEU 317 H 0.07 0.38 0.08 -0.55 8.37 8.34 2gjxH1 LEU 317 HA 0.02 0.09 0.71 -0.75 4.35 4.41 2gjxH1 LEU 317 HB2 0.07 0.05 0.01 -0.04 1.64 1.73 2gjxH1 LEU 317 HB3 0.12 -0.03 -0.07 -0.04 1.64 1.61 2gjxH1 LEU 317 HG 0.01 0.11 -0.48 -0.04 1.64 1.25 2gjxH1 LEU 317 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.89 2gjxH1 LEU 317 HD23 0.03 0.03 0.05 -0.04 0.89 0.96 2gjxH1 HIS 318 H 0.05 0.64 0.20 -0.55 8.41 8.76 2gjxH1 HIS 318 HA -0.05 0.23 0.95 -0.75 4.63 5.01 2gjxH1 HIS 318 HB2 -0.28 0.02 -0.09 -0.04 3.26 2.86 2gjxH1 HIS 318 HB3 -0.11 -0.04 0.05 -0.04 3.20 3.05 2gjxH1 HIS 318 HD2 -0.29 0.04 -0.22 -0.04 6.97 6.46 2gjxH1 HIS 318 HE1 -1.88 -0.14 -0.04 -0.04 7.75 5.65 2gjxH1 LEU 319 H -0.16 0.52 0.33 -0.55 8.37 8.51 2gjxH1 LEU 319 HA 0.25 0.20 0.75 -0.75 4.35 4.80 2gjxH1 LEU 319 HB2 -0.01 -0.00 -0.01 -0.04 1.64 1.58 2gjxH1 LEU 319 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 2gjxH1 LEU 319 HG 0.01 0.08 -0.15 -0.04 1.64 1.53 2gjxH1 LEU 319 HD13 -0.17 0.00 -0.14 -0.04 0.93 0.58 2gjxH1 LEU 319 HD23 -0.09 0.03 -0.19 -0.04 0.89 0.59 2gjxH1 GLY 320 H 0.08 0.14 0.10 -0.55 8.43 8.20 2gjxH1 GLY 320 HA2 0.75 -0.01 0.28 -0.51 4.01 4.52 2gjxH1 GLY 320 HA3 0.47 0.09 0.68 -0.51 4.01 4.74 2gjxH1 GLY 321 H 0.32 0.24 0.25 -0.55 8.43 8.69 2gjxH1 GLY 321 HA2 0.22 0.15 0.36 -0.51 4.01 4.24 2gjxH1 GLY 321 HA3 0.26 0.09 0.47 -0.51 4.01 4.32 2gjxH1 ASP 322 H 0.35 0.05 -0.21 -0.55 8.40 8.05 2gjxH1 ASP 322 HA 0.26 0.01 0.56 -0.75 4.63 4.71 2gjxH1 ASP 322 HB2 -0.45 0.01 -0.00 -0.04 2.71 2.22 2gjxH1 ASP 322 HB3 -0.67 -0.01 -0.02 -0.04 2.70 1.96 2gjxH1 GLU 323 H 0.19 0.07 0.12 -0.55 8.60 8.44 2gjxH1 GLU 323 HA 0.01 0.02 0.36 -0.75 4.29 3.92 2gjxH1 GLU 323 HB2 -0.07 0.03 0.05 -0.04 2.09 2.05 2gjxH1 GLU 323 HB3 0.11 0.02 0.07 -0.04 1.99 2.15 2gjxH1 GLU 323 HG2 -0.01 -0.17 -0.51 -0.04 2.34 1.61 2gjxH1 GLU 323 HG3 -0.01 0.04 -0.09 -0.04 2.34 2.24 2gjxH1 VAL 324 H -0.15 0.13 -0.05 -0.55 8.24 7.62 2gjxH1 VAL 324 HA -0.32 0.10 0.80 -0.75 4.13 3.96 2gjxH1 VAL 324 HB -0.37 -0.00 -0.01 -0.04 2.12 1.70 2gjxH1 VAL 324 HG13 -0.46 0.01 -0.16 -0.04 0.97 0.31 2gjxH1 VAL 324 HG23 0.00 0.00 -0.25 -0.04 0.95 0.66 2gjxH1 ASP 325 H -0.51 0.16 0.15 -0.55 8.40 7.65 2gjxH1 ASP 325 HA -0.45 0.13 0.69 -0.75 4.63 4.25 2gjxH1 ASP 325 HB2 -0.32 0.10 0.09 -0.04 2.71 2.54 2gjxH1 ASP 325 HB3 -0.42 0.01 0.18 -0.04 2.70 2.43 2gjxH1 PHE 326 H -0.31 0.23 0.20 -0.55 8.34 7.91 2gjxH1 PHE 326 HA -0.44 0.19 0.69 -0.75 4.62 4.29 2gjxH1 PHE 326 HB2 -0.15 0.04 0.06 -0.04 3.15 3.06 2gjxH1 PHE 326 HB3 -0.28 0.03 0.11 -0.04 3.06 2.87 2gjxH1 PHE 326 HD2 0.23 0.02 -0.03 -0.04 7.28 7.46 2gjxH1 PHE 326 HE2 0.26 0.02 -0.06 -0.04 7.38 7.56 2gjxH1 PHE 326 HZ 0.14 0.05 -0.05 -0.04 7.32 7.42 2gjxH1 THR 327 H -0.21 0.04 -0.11 -0.55 8.28 7.46 2gjxH1 THR 327 HA -0.12 0.15 0.36 -0.75 4.39 4.03 2gjxH1 THR 327 HB -0.14 -0.03 0.05 -0.04 4.32 4.16 2gjxH1 THR 327 HG23 -0.06 0.03 -0.07 -0.04 1.22 1.07 2gjxH1 CYS 328 H -0.27 0.10 -0.21 -0.55 8.50 7.58 2gjxH1 CYS 328 HA -0.04 0.10 0.40 -0.75 4.58 4.28 2gjxH1 CYS 328 HB2 -0.16 -0.02 0.03 -0.04 2.97 2.78 2gjxH1 CYS 328 HB3 -0.26 0.04 0.00 -0.04 2.97 2.71 2gjxH1 TRP 329 H -0.16 0.09 -0.30 -0.55 7.97 7.05 2gjxH1 TRP 329 HA 0.03 0.08 0.42 -0.75 4.62 4.40 2gjxH1 TRP 329 HB2 -0.15 0.05 0.07 -0.04 3.23 3.16 2gjxH1 TRP 329 HB3 0.23 0.03 -0.05 -0.04 3.23 3.41 2gjxH1 TRP 329 HD1 0.02 -0.01 -0.15 -0.04 7.22 7.05 2gjxH1 TRP 329 HE1 -0.06 0.14 -0.28 -0.04 10.20 9.96 2gjxH1 TRP 329 HE3 0.43 -0.02 -0.00 -0.04 7.59 7.96 2gjxH1 TRP 329 HZ2 -0.18 0.14 -0.01 -0.04 7.44 7.35 2gjxH1 TRP 329 HZ3 0.47 -0.04 -0.06 -0.04 7.13 7.46 2gjxH1 TRP 329 HH2 -0.01 -0.04 -0.04 -0.04 7.19 7.06 2gjxH1 LYS 330 H -0.17 0.33 -0.21 -0.55 8.42 7.81 2gjxH1 LYS 330 HA 0.19 0.06 0.36 -0.75 4.32 4.17 2gjxH1 LYS 330 HB2 -0.55 -0.00 0.11 -0.04 1.87 1.38 2gjxH1 LYS 330 HB3 -0.13 0.06 0.11 -0.04 1.79 1.79 2gjxH1 LYS 330 HG2 0.05 0.04 -0.15 -0.04 1.46 1.36 2gjxH1 LYS 330 HG3 0.18 0.01 0.03 -0.04 1.46 1.64 2gjxH1 LYS 330 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 2gjxH1 LYS 330 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 2gjxH1 LYS 330 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 2gjxH1 LYS 330 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 2gjxH1 SER 331 H 0.01 0.26 -0.26 -0.55 8.46 7.93 2gjxH1 SER 331 HA 0.03 0.09 0.38 -0.75 4.49 4.24 2gjxH1 SER 331 HB2 0.10 0.06 0.06 -0.04 3.95 4.12 2gjxH1 SER 331 HB3 0.03 0.03 0.11 -0.04 3.93 4.05 2gjxH1 ASN 332 H 0.09 0.27 -0.39 -0.55 8.53 7.96 2gjxH1 ASN 332 HA -0.38 0.07 0.47 -0.75 4.76 4.17 2gjxH1 ASN 332 HB2 0.18 0.17 0.07 -0.04 2.88 3.27 2gjxH1 ASN 332 HB3 0.15 0.03 0.16 -0.04 2.79 3.09 2gjxH1 ASN 332 HD21 0.18 -0.05 -0.01 -0.04 7.03 7.12 2gjxH1 ASN 332 HD22 0.22 0.12 -0.05 -0.04 7.74 7.99 2gjxH1 PRO 333 HA -0.07 0.14 0.50 -0.51 4.44 4.50 2gjxH1 PRO 333 HB2 -0.11 0.02 -0.01 -0.04 2.28 2.14 2gjxH1 PRO 333 HB3 -0.16 0.11 0.12 -0.04 2.02 2.05 2gjxH1 PRO 333 HG2 -0.33 -0.06 0.12 -0.04 2.03 1.72 2gjxH1 PRO 333 HG3 -0.47 0.08 0.07 -0.04 2.03 1.66 2gjxH1 PRO 333 HD2 -1.33 0.06 0.22 -0.04 3.68 2.59 2gjxH1 PRO 333 HD3 -1.04 0.37 0.27 -0.04 3.65 3.21 2gjxH1 GLU 334 H -0.12 0.20 -0.01 -0.55 8.60 8.12 2gjxH1 GLU 334 HA 0.01 0.08 0.37 -0.75 4.29 3.99 2gjxH1 GLU 334 HB2 0.02 0.02 0.10 -0.04 2.09 2.20 2gjxH1 GLU 334 HB3 0.03 0.03 -0.01 -0.04 1.99 1.99 2gjxH1 GLU 334 HG2 0.03 0.00 0.08 -0.04 2.34 2.41 2gjxH1 GLU 334 HG3 0.04 0.03 0.02 -0.04 2.34 2.38 2gjxH1 ILE 335 H 0.03 0.15 -0.69 -0.55 8.25 7.18 2gjxH1 ILE 335 HA 0.07 0.08 0.62 -0.75 4.18 4.20 2gjxH1 ILE 335 HB 0.14 0.38 0.09 -0.04 1.89 2.47 2gjxH1 ILE 335 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.32 2gjxH1 ILE 335 HG13 0.08 -0.07 -0.09 -0.04 1.21 1.08 2gjxH1 ILE 335 HG23 0.11 -0.03 -0.14 -0.04 0.93 0.83 2gjxH1 ILE 335 HD13 0.14 0.01 -0.01 -0.04 0.88 0.98 2gjxH1 GLN 336 H 0.07 0.42 0.02 -0.55 8.47 8.43 2gjxH1 GLN 336 HA 0.08 0.01 0.40 -0.75 4.36 4.11 2gjxH1 GLN 336 HB2 0.03 0.06 0.21 -0.04 2.15 2.42 2gjxH1 GLN 336 HB3 0.03 -0.05 0.00 -0.04 2.02 1.96 2gjxH1 GLN 336 HG2 0.18 0.14 0.07 -0.04 2.40 2.74 2gjxH1 GLN 336 HG3 0.08 0.03 0.03 -0.04 2.39 2.49 2gjxH1 GLN 336 HE21 0.12 -0.01 0.01 -0.04 6.97 7.05 2gjxH1 GLN 336 HE22 0.18 0.07 0.03 -0.04 7.69 7.94 2gjxH1 ASP 337 H 0.04 0.34 -0.53 -0.55 8.40 7.70 2gjxH1 ASP 337 HA 0.01 0.04 0.47 -0.75 4.63 4.40 2gjxH1 ASP 337 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 2gjxH1 ASP 337 HB3 0.06 0.19 0.06 -0.04 2.70 2.97 2gjxH1 PHE 338 H 0.18 0.30 -0.14 -0.55 8.34 8.13 2gjxH1 PHE 338 HA -0.06 0.02 0.40 -0.75 4.62 4.23 2gjxH1 PHE 338 HB2 -0.02 0.02 0.15 -0.04 3.15 3.26 2gjxH1 PHE 338 HB3 -0.02 0.10 0.12 -0.04 3.06 3.22 2gjxH1 PHE 338 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.16 2gjxH1 PHE 338 HE2 -0.12 0.01 0.01 -0.04 7.38 7.24 2gjxH1 PHE 338 HZ -0.36 0.02 0.02 -0.04 7.32 6.96 2gjxH1 MET 339 H 0.06 0.36 -0.40 -0.55 8.47 7.94 2gjxH1 MET 339 HA 0.05 0.03 0.38 -0.75 4.52 4.23 2gjxH1 MET 339 HB2 -0.04 0.21 0.17 -0.04 2.15 2.45 2gjxH1 MET 339 HB3 -0.13 0.01 -0.01 -0.04 2.03 1.86 2gjxH1 MET 339 HG2 0.06 0.15 -0.16 -0.04 2.63 2.63 2gjxH1 MET 339 HG3 -0.12 0.04 -0.07 -0.04 2.56 2.37 2gjxH1 MET 339 HE3 -0.80 -0.00 -0.30 -0.04 2.10 0.95 2gjxH1 ARG 340 H -0.09 0.46 -0.08 -0.55 8.46 8.20 2gjxH1 ARG 340 HA -0.15 -0.03 0.53 -0.75 4.34 3.93 2gjxH1 ARG 340 HB2 -0.08 0.13 0.09 -0.04 1.90 2.00 2gjxH1 ARG 340 HB3 -0.09 0.00 0.08 -0.04 1.80 1.75 2gjxH1 ARG 340 HG2 -0.07 -0.07 0.00 -0.04 1.67 1.49 2gjxH1 ARG 340 HG3 -0.06 0.07 0.05 -0.04 1.67 1.69 2gjxH1 ARG 340 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 2gjxH1 ARG 340 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.12 2gjxH1 LYS 341 H -0.23 0.24 -0.39 -0.55 8.42 7.48 2gjxH1 LYS 341 HA -0.20 0.05 0.47 -0.75 4.32 3.89 2gjxH1 LYS 341 HB2 -0.49 0.11 0.18 -0.04 1.87 1.63 2gjxH1 LYS 341 HB3 -0.32 -0.01 -0.01 -0.04 1.79 1.41 2gjxH1 LYS 341 HG2 -0.10 -0.04 0.02 -0.04 1.46 1.30 2gjxH1 LYS 341 HG3 -0.09 0.33 0.05 -0.04 1.46 1.70 2gjxH1 LYS 341 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.64 2gjxH1 LYS 341 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 2gjxH1 LYS 341 HE2 0.03 -0.02 -0.14 -0.04 2.99 2.82 2gjxH1 LYS 341 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 2gjxH1 LYS 342 H -0.69 0.38 -0.07 -0.55 8.42 7.49 2gjxH1 LYS 342 HA -0.54 0.12 0.55 -0.75 4.32 3.69 2gjxH1 LYS 342 HB2 -1.55 0.01 0.08 -0.04 1.87 0.37 2gjxH1 LYS 342 HB3 -1.26 -0.00 0.11 -0.04 1.79 0.59 2gjxH1 LYS 342 HG2 -1.22 -0.01 0.04 -0.04 1.46 0.22 2gjxH1 LYS 342 HG3 -0.90 0.00 0.04 -0.04 1.46 0.56 2gjxH1 LYS 342 HD2 -0.45 -0.00 0.03 -0.04 1.69 1.22 2gjxH1 LYS 342 HD3 -0.44 0.03 -0.03 -0.04 1.68 1.19 2gjxH1 LYS 342 HE2 -0.29 -0.02 -0.02 -0.04 2.99 2.62 2gjxH1 LYS 342 HE3 -0.33 0.01 0.00 -0.04 2.99 2.63 2gjxH1 GLY 343 H -0.41 0.06 -0.74 -0.55 8.43 6.79 2gjxH1 GLY 343 HA2 -0.22 0.03 0.22 -0.51 4.01 3.53 2gjxH1 GLY 343 HA3 -0.27 0.10 0.44 -0.51 4.01 3.77 2gjxH1 PHE 344 H -0.44 0.38 -0.02 -0.55 8.34 7.71 2gjxH1 PHE 344 HA -0.14 0.08 0.46 -0.75 4.62 4.27 2gjxH1 PHE 344 HB2 -0.24 0.01 0.07 -0.04 3.15 2.94 2gjxH1 PHE 344 HB3 -0.22 0.04 -0.12 -0.04 3.06 2.72 2gjxH1 PHE 344 HD2 -0.17 -0.01 -0.06 -0.04 7.28 7.00 2gjxH1 PHE 344 HE2 -0.18 -0.00 -0.02 -0.04 7.38 7.14 2gjxH1 PHE 344 HZ -0.18 -0.02 0.02 -0.04 7.32 7.10 2gjxH1 GLY 345 H -0.07 0.22 -0.32 -0.55 8.43 7.72 2gjxH1 GLY 345 HA2 -0.08 0.00 0.15 -0.51 4.01 3.57 2gjxH1 GLY 345 HA3 -0.06 0.04 0.29 -0.51 4.01 3.76 2gjxH1 GLU 346 H -0.06 0.15 0.21 -0.55 8.60 8.36 2gjxH1 GLU 346 HA -0.04 0.13 0.56 -0.75 4.29 4.19 2gjxH1 GLU 346 HB2 -0.02 -0.00 0.18 -0.04 2.09 2.20 2gjxH1 GLU 346 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2gjxH1 GLU 346 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2gjxH1 GLU 346 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2gjxH1 ASP 347 H -0.07 0.19 0.07 -0.55 8.40 8.05 2gjxH1 ASP 347 HA -0.05 -0.02 0.40 -0.75 4.63 4.21 2gjxH1 ASP 347 HB2 -0.04 0.06 0.15 -0.04 2.71 2.83 2gjxH1 ASP 347 HB3 -0.06 0.10 0.14 -0.04 2.70 2.84 2gjxH1 PHE 348 H -0.01 0.16 0.25 -0.55 8.34 8.19 2gjxH1 PHE 348 HA -0.15 0.21 0.68 -0.75 4.62 4.61 2gjxH1 PHE 348 HB2 -0.53 -0.01 0.13 -0.04 3.15 2.71 2gjxH1 PHE 348 HB3 -0.23 -0.06 0.06 -0.04 3.06 2.78 2gjxH1 PHE 348 HD2 0.12 -0.03 0.04 -0.04 7.28 7.37 2gjxH1 PHE 348 HE2 0.11 0.02 -0.11 -0.04 7.38 7.36 2gjxH1 PHE 348 HZ 0.10 0.09 -0.11 -0.04 7.32 7.36 2gjxH1 LYS 349 H -0.23 0.11 -0.02 -0.55 8.42 7.72 2gjxH1 LYS 349 HA -0.02 0.06 0.44 -0.75 4.32 4.04 2gjxH1 LYS 349 HB2 -0.06 0.01 0.06 -0.04 1.87 1.83 2gjxH1 LYS 349 HB3 0.02 0.17 0.06 -0.04 1.79 2.01 2gjxH1 LYS 349 HG2 0.11 0.00 0.06 -0.04 1.46 1.59 2gjxH1 LYS 349 HG3 -0.21 -0.11 0.07 -0.04 1.46 1.17 2gjxH1 LYS 349 HD2 0.03 0.11 0.03 -0.04 1.69 1.82 2gjxH1 LYS 349 HD3 0.06 -0.01 0.02 -0.04 1.68 1.70 2gjxH1 LYS 349 HE2 -0.03 -0.08 0.03 -0.04 2.99 2.87 2gjxH1 LYS 349 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 2gjxH1 GLN 350 H -0.15 0.14 -0.53 -0.55 8.47 7.38 2gjxH1 GLN 350 HA -0.06 0.20 0.75 -0.75 4.36 4.49 2gjxH1 GLN 350 HB2 -0.05 0.05 0.08 -0.04 2.15 2.19 2gjxH1 GLN 350 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.96 2gjxH1 GLN 350 HG2 -0.14 -0.04 -0.09 -0.04 2.40 2.10 2gjxH1 GLN 350 HG3 -0.26 0.03 -0.19 -0.04 2.39 1.93 2gjxH1 GLN 350 HE21 0.04 0.03 0.02 -0.04 6.97 7.01 2gjxH1 GLN 350 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2gjxH1 LEU 351 H -0.23 0.25 -0.40 -0.55 8.37 7.45 2gjxH1 LEU 351 HA -0.90 0.16 0.59 -0.75 4.35 3.44 2gjxH1 LEU 351 HB2 -0.37 0.05 0.08 -0.04 1.64 1.36 2gjxH1 LEU 351 HB3 0.01 0.13 0.20 -0.04 1.64 1.93 2gjxH1 LEU 351 HG -0.40 -0.02 -0.29 -0.04 1.64 0.89 2gjxH1 LEU 351 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 2gjxH1 LEU 351 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 2gjxH1 GLU 352 H 0.17 0.35 -0.03 -0.55 8.60 8.55 2gjxH1 GLU 352 HA 0.15 0.09 0.52 -0.75 4.29 4.30 2gjxH1 GLU 352 HB2 0.39 -0.01 0.06 -0.04 2.09 2.48 2gjxH1 GLU 352 HB3 0.68 -0.00 0.06 -0.04 1.99 2.69 2gjxH1 GLU 352 HG2 0.48 0.04 0.06 -0.04 2.34 2.88 2gjxH1 GLU 352 HG3 0.26 0.11 -0.21 -0.04 2.34 2.47 2gjxH1 SER 353 H 0.06 0.12 -0.55 -0.55 8.46 7.54 2gjxH1 SER 353 HA 0.09 0.04 0.38 -0.75 4.49 4.25 2gjxH1 SER 353 HB2 0.04 0.18 0.18 -0.04 3.95 4.31 2gjxH1 SER 353 HB3 0.00 0.14 0.10 -0.04 3.93 4.13 2gjxH1 PHE 354 H 0.13 0.33 -0.43 -0.55 8.34 7.82 2gjxH1 PHE 354 HA 0.07 0.05 0.43 -0.75 4.62 4.42 2gjxH1 PHE 354 HB2 0.22 0.02 0.11 -0.04 3.15 3.46 2gjxH1 PHE 354 HB3 0.03 0.22 0.16 -0.04 3.06 3.42 2gjxH1 PHE 354 HD2 0.18 0.03 -0.01 -0.04 7.28 7.44 2gjxH1 PHE 354 HE2 0.11 0.06 -0.01 -0.04 7.38 7.50 2gjxH1 PHE 354 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2gjxH1 TYR 355 H 0.25 0.19 -0.29 -0.55 8.29 7.89 2gjxH1 TYR 355 HA -0.13 0.07 0.46 -0.75 4.56 4.21 2gjxH1 TYR 355 HB2 0.08 0.05 0.11 -0.04 3.06 3.27 2gjxH1 TYR 355 HB3 0.07 0.01 0.20 -0.04 2.98 3.22 2gjxH1 TYR 355 HD2 0.03 0.03 -0.10 -0.04 7.15 7.07 2gjxH1 TYR 355 HE2 -0.12 0.01 -0.20 -0.04 6.85 6.50 2gjxH1 ILE 356 H 0.16 0.91 0.04 -0.55 8.25 8.80 2gjxH1 ILE 356 HA -0.12 -0.00 0.35 -0.75 4.18 3.65 2gjxH1 ILE 356 HB 0.06 0.09 0.07 -0.04 1.89 2.07 2gjxH1 ILE 356 HG12 0.21 -0.04 -0.02 -0.04 1.49 1.60 2gjxH1 ILE 356 HG13 0.28 0.15 0.04 -0.04 1.21 1.64 2gjxH1 ILE 356 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2gjxH1 ILE 356 HD13 0.17 -0.03 -0.09 -0.04 0.88 0.90 2gjxH1 GLN 357 H -0.06 0.56 -0.24 -0.55 8.47 8.18 2gjxH1 GLN 357 HA -0.11 0.02 0.40 -0.75 4.36 3.91 2gjxH1 GLN 357 HB2 -0.06 0.10 0.12 -0.04 2.15 2.26 2gjxH1 GLN 357 HB3 -0.06 -0.07 -0.01 -0.04 2.02 1.84 2gjxH1 GLN 357 HG2 -0.01 0.07 0.05 -0.04 2.40 2.46 2gjxH1 GLN 357 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 2gjxH1 GLN 357 HE21 0.06 -0.09 -0.02 -0.04 6.97 6.87 2gjxH1 GLN 357 HE22 0.04 0.07 -0.02 -0.04 7.69 7.74 2gjxH1 THR 358 H -0.29 0.41 -0.31 -0.55 8.28 7.54 2gjxH1 THR 358 HA -0.23 0.01 0.43 -0.75 4.39 3.85 2gjxH1 THR 358 HB -0.29 0.09 0.16 -0.04 4.32 4.24 2gjxH1 THR 358 HG23 -0.42 -0.03 -0.05 -0.04 1.22 0.68 2gjxH1 LEU 359 H -0.35 0.62 -0.07 -0.55 8.37 8.02 2gjxH1 LEU 359 HA -0.21 0.02 0.38 -0.75 4.35 3.78 2gjxH1 LEU 359 HB2 -0.56 -0.01 0.06 -0.04 1.64 1.09 2gjxH1 LEU 359 HB3 -0.35 0.09 0.12 -0.04 1.64 1.47 2gjxH1 LEU 359 HG -0.34 0.00 -0.25 -0.04 1.64 1.01 2gjxH1 LEU 359 HD13 -0.55 -0.02 0.02 -0.04 0.93 0.35 2gjxH1 LEU 359 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.60 2gjxH1 LEU 360 H -0.24 0.58 -0.20 -0.55 8.37 7.96 2gjxH1 LEU 360 HA -0.33 0.02 0.39 -0.75 4.35 3.68 2gjxH1 LEU 360 HB2 -0.25 0.13 0.11 -0.04 1.64 1.59 2gjxH1 LEU 360 HB3 -0.52 -0.07 0.02 -0.04 1.64 1.03 2gjxH1 LEU 360 HG -0.24 0.05 0.00 -0.04 1.64 1.41 2gjxH1 LEU 360 HD13 -0.18 -0.02 -0.13 -0.04 0.93 0.56 2gjxH1 LEU 360 HD23 -0.59 -0.02 -0.06 -0.04 0.89 0.18 2gjxH1 ASP 361 H -0.18 0.40 -0.40 -0.55 8.40 7.68 2gjxH1 ASP 361 HA -0.11 0.01 0.51 -0.75 4.63 4.28 2gjxH1 ASP 361 HB2 -0.13 0.18 0.21 -0.04 2.71 2.93 2gjxH1 ASP 361 HB3 -0.10 -0.07 -0.01 -0.04 2.70 2.48 2gjxH1 ILE 362 H -0.14 0.49 -0.02 -0.55 8.25 8.03 2gjxH1 ILE 362 HA -0.20 -0.01 0.36 -0.75 4.18 3.58 2gjxH1 ILE 362 HB -0.06 0.13 0.13 -0.04 1.89 2.05 2gjxH1 ILE 362 HG12 -0.03 -0.07 0.02 -0.04 1.49 1.36 2gjxH1 ILE 362 HG13 -0.08 0.27 0.12 -0.04 1.21 1.47 2gjxH1 ILE 362 HG23 0.13 -0.01 -0.06 -0.04 0.93 0.95 2gjxH1 ILE 362 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.77 2gjxH1 VAL 363 H -0.12 0.41 -0.27 -0.55 8.24 7.71 2gjxH1 VAL 363 HA 0.22 0.06 0.40 -0.75 4.13 4.06 2gjxH1 VAL 363 HB -0.05 0.03 0.08 -0.04 2.12 2.14 2gjxH1 VAL 363 HG13 0.17 0.02 -0.18 -0.04 0.97 0.94 2gjxH1 VAL 363 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.79 2gjxH1 SER 364 H -0.05 0.57 -0.12 -0.55 8.46 8.31 2gjxH1 SER 364 HA 0.21 0.06 0.39 -0.75 4.49 4.40 2gjxH1 SER 364 HB2 0.06 0.04 0.19 -0.04 3.95 4.21 2gjxH1 SER 364 HB3 -0.03 0.07 0.22 -0.04 3.93 4.15 2gjxH1 SER 365 H -0.19 0.40 -0.58 -0.55 8.46 7.54 2gjxH1 SER 365 HA -0.06 0.06 0.69 -0.75 4.49 4.43 2gjxH1 SER 365 HB2 -0.15 -0.09 0.14 -0.04 3.95 3.81 2gjxH1 SER 365 HB3 -0.13 -0.05 0.04 -0.04 3.93 3.74 2gjxH1 TYR 366 H -0.05 0.68 -0.21 -0.55 8.29 8.16 2gjxH1 TYR 366 HA 0.02 0.12 0.85 -0.75 4.56 4.80 2gjxH1 TYR 366 HB2 0.01 0.11 0.13 -0.04 3.06 3.27 2gjxH1 TYR 366 HB3 0.01 -0.01 0.15 -0.04 2.98 3.09 2gjxH1 TYR 366 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.10 2gjxH1 TYR 366 HE2 0.04 -0.09 -0.13 -0.04 6.85 6.63 2gjxH1 GLY 367 H 0.04 0.19 -0.31 -0.55 8.43 7.80 2gjxH1 GLY 367 HA2 0.05 -0.01 0.26 -0.51 4.01 3.81 2gjxH1 GLY 367 HA3 0.09 0.01 0.41 -0.51 4.01 4.02 2gjxH1 LYS 368 H -0.08 0.18 -0.09 -0.55 8.42 7.87 2gjxH1 LYS 368 HA -0.67 0.27 1.02 -0.75 4.32 4.20 2gjxH1 LYS 368 HB2 -0.02 -0.10 -0.04 -0.04 1.87 1.67 2gjxH1 LYS 368 HB3 -0.15 0.07 -0.06 -0.04 1.79 1.61 2gjxH1 LYS 368 HG2 0.06 -0.01 -0.52 -0.04 1.46 0.95 2gjxH1 LYS 368 HG3 0.07 -0.10 -0.08 -0.04 1.46 1.31 2gjxH1 LYS 368 HD2 -0.09 0.07 -0.10 -0.04 1.69 1.53 2gjxH1 LYS 368 HD3 0.02 0.04 -0.07 -0.04 1.68 1.64 2gjxH1 LYS 368 HE2 0.03 -0.19 -0.02 -0.04 2.99 2.77 2gjxH1 LYS 368 HE3 -0.05 -0.05 -0.16 -0.04 2.99 2.69 2gjxH1 GLY 369 H -1.58 1.03 0.39 -0.55 8.43 7.73 2gjxH1 GLY 369 HA2 -1.04 0.04 0.55 -0.51 4.01 3.05 2gjxH1 GLY 369 HA3 -1.30 -0.06 0.27 -0.51 4.01 2.41 2gjxH1 TYR 370 H -0.44 0.19 0.11 -0.55 8.29 7.60 2gjxH1 TYR 370 HA 0.01 0.29 1.06 -0.75 4.56 5.16 2gjxH1 TYR 370 HB2 -0.04 -0.07 -0.10 -0.04 3.06 2.81 2gjxH1 TYR 370 HB3 -0.06 0.10 -0.06 -0.04 2.98 2.92 2gjxH1 TYR 370 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 2gjxH1 TYR 370 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.76 2gjxH1 VAL 371 H -0.02 0.65 0.29 -0.55 8.24 8.61 2gjxH1 VAL 371 HA -0.09 0.28 1.02 -0.75 4.13 4.58 2gjxH1 VAL 371 HB -0.25 -0.09 -0.06 -0.04 2.12 1.68 2gjxH1 VAL 371 HG13 -0.22 0.00 -0.19 -0.04 0.97 0.52 2gjxH1 VAL 371 HG23 -0.11 0.01 -0.23 -0.04 0.95 0.58 2gjxH1 VAL 372 H -0.20 0.77 0.35 -0.55 8.24 8.62 2gjxH1 VAL 372 HA -0.48 -0.07 0.93 -0.75 4.13 3.75 2gjxH1 VAL 372 HB -0.07 0.02 -0.26 -0.04 2.12 1.77 2gjxH1 VAL 372 HG13 0.02 0.07 -0.13 -0.04 0.97 0.88 2gjxH1 VAL 372 HG23 0.08 -0.03 -0.01 -0.04 0.95 0.95 2gjxH1 TRP 373 H 0.19 0.47 0.25 -0.55 7.97 8.33 2gjxH1 TRP 373 HA 0.32 0.20 0.53 -0.75 4.62 4.92 2gjxH1 TRP 373 HB2 0.27 0.03 -0.12 -0.04 3.23 3.36 2gjxH1 TRP 373 HB3 0.47 -0.16 0.13 -0.04 3.23 3.63 2gjxH1 TRP 373 HD1 0.25 -0.21 -0.23 -0.04 7.22 6.99 2gjxH1 TRP 373 HE1 0.20 0.03 -0.07 -0.04 10.20 10.32 2gjxH1 TRP 373 HE3 0.48 0.07 -0.04 -0.04 7.59 8.06 2gjxH1 TRP 373 HZ2 0.01 0.03 -0.12 -0.04 7.44 7.32 2gjxH1 TRP 373 HZ3 0.29 0.08 -0.22 -0.04 7.13 7.25 2gjxH1 TRP 373 HH2 -0.07 0.04 -0.14 -0.04 7.19 6.97 2gjxH1 GLN 374 H 0.75 0.15 0.25 -0.55 8.47 9.07 2gjxH1 GLN 374 HA 0.22 0.16 0.27 -0.75 4.36 4.25 2gjxH1 GLN 374 HB2 0.10 0.07 0.05 -0.04 2.15 2.32 2gjxH1 GLN 374 HB3 0.20 0.12 0.16 -0.04 2.02 2.46 2gjxH1 GLN 374 HG2 -0.10 -0.10 0.14 -0.04 2.40 2.30 2gjxH1 GLN 374 HG3 0.01 0.05 -0.27 -0.04 2.39 2.14 2gjxH1 GLN 374 HE21 -0.19 0.13 -0.10 -0.04 6.97 6.77 2gjxH1 GLN 374 HE22 -0.12 0.00 -0.02 -0.04 7.69 7.51 2gjxH1 GLU 375 H 0.41 0.04 -0.23 -0.55 8.60 8.27 2gjxH1 GLU 375 HA 0.15 0.06 0.42 -0.75 4.29 4.16 2gjxH1 GLU 375 HB2 0.28 0.19 0.11 -0.04 2.09 2.63 2gjxH1 GLU 375 HB3 0.17 0.06 0.02 -0.04 1.99 2.21 2gjxH1 GLU 375 HG2 0.17 -0.09 0.14 -0.04 2.34 2.51 2gjxH1 GLU 375 HG3 0.15 0.08 0.09 -0.04 2.34 2.62 2gjxH1 VAL 376 H 0.23 0.24 -0.30 -0.55 8.24 7.86 2gjxH1 VAL 376 HA 0.13 0.04 0.35 -0.75 4.13 3.89 2gjxH1 VAL 376 HB 0.14 0.14 0.02 -0.04 2.12 2.37 2gjxH1 VAL 376 HG13 0.05 0.02 -0.23 -0.04 0.97 0.77 2gjxH1 VAL 376 HG23 0.15 -0.01 -0.01 -0.04 0.95 1.04 2gjxH1 PHE 377 H 0.22 0.16 -0.22 -0.55 8.34 7.95 2gjxH1 PHE 377 HA -0.09 0.13 0.31 -0.75 4.62 4.22 2gjxH1 PHE 377 HB2 -0.16 0.04 -0.02 -0.04 3.15 2.97 2gjxH1 PHE 377 HB3 -0.04 0.00 0.03 -0.04 3.06 3.01 2gjxH1 PHE 377 HD2 -0.24 0.01 -0.16 -0.04 7.28 6.84 2gjxH1 PHE 377 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 2gjxH1 PHE 377 HZ 0.03 0.09 -0.28 -0.04 7.32 7.12 2gjxH1 ASP 378 H 0.14 0.39 -0.28 -0.55 8.40 8.11 2gjxH1 ASP 378 HA -0.07 0.08 0.48 -0.75 4.63 4.36 2gjxH1 ASP 378 HB2 0.08 0.01 0.17 -0.04 2.71 2.92 2gjxH1 ASP 378 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 2gjxH1 ASN 379 H 0.05 0.65 -0.06 -0.55 8.53 8.62 2gjxH1 ASN 379 HA 0.02 0.03 0.56 -0.75 4.76 4.62 2gjxH1 ASN 379 HB2 0.11 0.09 0.10 -0.04 2.88 3.13 2gjxH1 ASN 379 HB3 0.10 -0.03 0.16 -0.04 2.79 2.98 2gjxH1 ASN 379 HD21 0.33 -0.10 0.01 -0.04 7.03 7.23 2gjxH1 ASN 379 HD22 0.32 0.01 0.02 -0.04 7.74 8.05 2gjxH1 LYS 380 H -0.14 0.14 -1.25 -0.55 8.42 6.62 2gjxH1 LYS 380 HA -0.22 0.11 0.18 -0.75 4.32 3.64 2gjxH1 LYS 380 HB2 -0.12 -0.06 0.10 -0.04 1.87 1.74 2gjxH1 LYS 380 HB3 -0.26 0.09 0.01 -0.04 1.79 1.59 2gjxH1 LYS 380 HG2 -0.07 -0.06 -0.68 -0.04 1.46 0.61 2gjxH1 LYS 380 HG3 -0.05 -0.03 -0.10 -0.04 1.46 1.24 2gjxH1 LYS 380 HD2 -0.10 0.04 -0.04 -0.04 1.69 1.55 2gjxH1 LYS 380 HD3 -0.05 -0.08 -0.06 -0.04 1.68 1.46 2gjxH1 LYS 380 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.87 2gjxH1 LYS 380 HE3 -0.10 0.05 -0.01 -0.04 2.99 2.89 2gjxH1 VAL 381 H -0.01 0.26 -0.33 -0.55 8.24 7.61 2gjxH1 VAL 381 HA 0.02 0.05 0.71 -0.75 4.13 4.15 2gjxH1 VAL 381 HB 0.05 -0.05 0.07 -0.04 2.12 2.15 2gjxH1 VAL 381 HG13 0.05 0.00 -0.02 -0.04 0.97 0.97 2gjxH1 VAL 381 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.81 2gjxH1 LYS 382 H 0.03 0.12 0.12 -0.55 8.42 8.14 2gjxH1 LYS 382 HA 0.08 0.06 0.32 -0.75 4.32 4.03 2gjxH1 LYS 382 HB2 0.08 0.02 -0.01 -0.04 1.87 1.91 2gjxH1 LYS 382 HB3 0.06 0.03 0.07 -0.04 1.79 1.91 2gjxH1 LYS 382 HG2 0.04 -0.00 0.03 -0.04 1.46 1.49 2gjxH1 LYS 382 HG3 0.04 -0.05 0.13 -0.04 1.46 1.55 2gjxH1 LYS 382 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.64 2gjxH1 LYS 382 HD3 0.04 0.01 -0.12 -0.04 1.68 1.57 2gjxH1 LYS 382 HE2 0.04 -0.03 -0.13 -0.04 2.99 2.83 2gjxH1 LYS 382 HE3 0.06 0.05 -0.19 -0.04 2.99 2.86 2gjxH1 ILE 383 H 0.17 0.30 0.16 -0.55 8.25 8.34 2gjxH1 ILE 383 HA 0.05 0.05 0.39 -0.75 4.18 3.92 2gjxH1 ILE 383 HB 0.01 0.14 -0.37 -0.04 1.89 1.64 2gjxH1 ILE 383 HG12 -0.14 -0.00 -0.03 -0.04 1.49 1.28 2gjxH1 ILE 383 HG13 -0.05 -0.28 0.14 -0.04 1.21 0.97 2gjxH1 ILE 383 HG23 0.08 0.03 -0.21 -0.04 0.93 0.79 2gjxH1 ILE 383 HD13 -0.06 0.01 0.08 -0.04 0.88 0.87 2gjxH1 GLN 384 H 0.06 0.11 0.10 -0.55 8.47 8.20 2gjxH1 GLN 384 HA 0.12 0.10 0.35 -0.75 4.36 4.18 2gjxH1 GLN 384 HB2 0.32 -0.03 0.12 -0.04 2.15 2.53 2gjxH1 GLN 384 HB3 0.21 -0.00 0.07 -0.04 2.02 2.26 2gjxH1 GLN 384 HG2 0.19 0.06 0.05 -0.04 2.40 2.66 2gjxH1 GLN 384 HG3 0.09 0.02 0.08 -0.04 2.39 2.53 2gjxH1 GLN 384 HE21 -0.10 0.03 -0.06 -0.04 6.97 6.80 2gjxH1 GLN 384 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 2gjxH1 PRO 385 HA -0.37 0.17 0.45 -0.51 4.44 4.18 2gjxH1 PRO 385 HB2 -0.15 0.08 0.14 -0.04 2.28 2.32 2gjxH1 PRO 385 HB3 -0.17 0.05 0.15 -0.04 2.02 2.00 2gjxH1 PRO 385 HG2 0.01 0.02 0.01 -0.04 2.03 2.02 2gjxH1 PRO 385 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2gjxH1 PRO 385 HD2 0.07 0.03 0.20 -0.04 3.68 3.95 2gjxH1 PRO 385 HD3 0.05 0.14 0.15 -0.04 3.65 3.95 2gjxH1 ASP 386 H 0.19 -0.07 -0.77 -0.55 8.40 7.20 2gjxH1 ASP 386 HA 0.10 0.21 0.77 -0.75 4.63 4.96 2gjxH1 ASP 386 HB2 0.13 -0.04 -0.01 -0.04 2.71 2.75 2gjxH1 ASP 386 HB3 0.08 -0.01 0.04 -0.04 2.70 2.77 2gjxH1 THR 387 H 0.39 0.31 -0.07 -0.55 8.28 8.36 2gjxH1 THR 387 HA 0.36 0.07 0.42 -0.75 4.39 4.49 2gjxH1 THR 387 HB 0.32 0.05 -0.00 -0.04 4.32 4.64 2gjxH1 THR 387 HG23 0.11 -0.01 -0.23 -0.04 1.22 1.04 2gjxH1 ILE 388 H 0.12 0.44 0.38 -0.55 8.25 8.64 2gjxH1 ILE 388 HA 0.06 0.34 0.91 -0.75 4.18 4.73 2gjxH1 ILE 388 HB -0.09 -0.17 0.12 -0.04 1.89 1.71 2gjxH1 ILE 388 HG12 -0.02 0.09 -0.04 -0.04 1.49 1.48 2gjxH1 ILE 388 HG13 0.05 0.06 0.02 -0.04 1.21 1.30 2gjxH1 ILE 388 HG23 -0.14 0.01 -0.33 -0.04 0.93 0.44 2gjxH1 ILE 388 HD13 -0.44 -0.03 -0.11 -0.04 0.88 0.25 2gjxH1 ILE 389 H -0.03 0.53 0.17 -0.55 8.25 8.37 2gjxH1 ILE 389 HA -0.04 0.22 0.81 -0.75 4.18 4.42 2gjxH1 ILE 389 HB -0.20 -0.02 0.03 -0.04 1.89 1.67 2gjxH1 ILE 389 HG12 -0.21 0.16 -0.16 -0.04 1.49 1.24 2gjxH1 ILE 389 HG13 -0.51 -0.02 -0.10 -0.04 1.21 0.53 2gjxH1 ILE 389 HG23 -0.07 -0.03 -0.26 -0.04 0.93 0.52 2gjxH1 ILE 389 HD13 -0.09 -0.01 -0.25 -0.04 0.88 0.49 2gjxH1 GLN 390 H 0.03 0.67 0.21 -0.55 8.47 8.83 2gjxH1 GLN 390 HA 0.06 0.30 0.89 -0.75 4.36 4.86 2gjxH1 GLN 390 HB2 -0.08 0.03 -0.13 -0.04 2.15 1.93 2gjxH1 GLN 390 HB3 -0.03 -0.18 -0.02 -0.04 2.02 1.75 2gjxH1 GLN 390 HG2 0.39 -0.08 -0.34 -0.04 2.40 2.32 2gjxH1 GLN 390 HG3 0.12 0.24 -0.12 -0.04 2.39 2.58 2gjxH1 GLN 390 HE21 0.03 -0.04 -0.22 -0.04 6.97 6.70 2gjxH1 GLN 390 HE22 0.19 0.07 -0.23 -0.04 7.69 7.68 2gjxH1 VAL 391 H 0.10 0.47 0.16 -0.55 8.24 8.43 2gjxH1 VAL 391 HA 0.15 -0.05 0.61 -0.75 4.13 4.09 2gjxH1 VAL 391 HB 0.03 -0.05 0.16 -0.04 2.12 2.22 2gjxH1 VAL 391 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.86 2gjxH1 VAL 391 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 2gjxH1 TRP 392 H 0.04 -0.08 0.26 -0.55 7.97 7.64 2gjxH1 TRP 392 HA 0.05 0.23 0.73 -0.75 4.62 4.88 2gjxH1 TRP 392 HB2 0.16 0.08 -0.02 -0.04 3.23 3.41 2gjxH1 TRP 392 HB3 0.50 0.05 -0.24 -0.04 3.23 3.50 2gjxH1 TRP 392 HD1 0.46 -0.00 0.12 -0.04 7.22 7.76 2gjxH1 TRP 392 HE1 -0.03 -0.14 0.07 -0.04 10.20 10.06 2gjxH1 TRP 392 HE3 -0.33 0.09 -0.21 -0.04 7.59 7.11 2gjxH1 TRP 392 HZ2 -0.15 -0.08 0.03 -0.04 7.44 7.20 2gjxH1 TRP 392 HZ3 -0.19 0.03 -0.03 -0.04 7.13 6.90 2gjxH1 TRP 392 HH2 -0.16 0.02 -0.00 -0.04 7.19 7.01 2gjxH1 ARG 393 H -0.98 -0.10 0.19 -0.55 8.46 7.02 2gjxH1 ARG 393 HA -0.97 0.06 0.58 -0.75 4.34 3.26 2gjxH1 ARG 393 HB2 -0.63 -0.05 0.14 -0.04 1.90 1.31 2gjxH1 ARG 393 HB3 -0.51 0.15 0.05 -0.04 1.80 1.45 2gjxH1 ARG 393 HG2 -1.16 -0.00 0.10 -0.04 1.67 0.57 2gjxH1 ARG 393 HG3 -2.88 -0.13 0.08 -0.04 1.67 -1.30 2gjxH1 ARG 393 HD2 -0.47 -0.13 0.07 -0.04 3.22 2.65 2gjxH1 ARG 393 HD3 -0.36 0.44 0.21 -0.04 3.22 3.47 2gjxH1 GLU 394 H -0.28 0.07 0.20 -0.55 8.60 8.05 2gjxH1 GLU 394 HA -0.01 0.13 0.57 -0.75 4.29 4.22 2gjxH1 GLU 394 HB2 -0.08 -0.07 0.17 -0.04 2.09 2.07 2gjxH1 GLU 394 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 2gjxH1 GLU 394 HG2 -0.21 0.02 -0.10 -0.04 2.34 2.00 2gjxH1 GLU 394 HG3 -0.18 0.04 0.06 -0.04 2.34 2.22 2gjxH1 ASP 395 H -0.11 -0.05 0.09 -0.55 8.40 7.79 2gjxH1 ASP 395 HA -0.04 0.16 0.79 -0.75 4.63 4.79 2gjxH1 ASP 395 HB2 -0.04 -0.01 -0.02 -0.04 2.71 2.60 2gjxH1 ASP 395 HB3 -0.03 0.04 -0.04 -0.04 2.70 2.62 2gjxH1 ILE 396 H -0.14 -0.04 0.02 -0.55 8.25 7.54 2gjxH1 ILE 396 HA -0.07 0.29 0.56 -0.75 4.18 4.21 2gjxH1 ILE 396 HB -0.06 0.05 -0.02 -0.04 1.89 1.82 2gjxH1 ILE 396 HG12 -0.10 -0.12 0.05 -0.04 1.49 1.27 2gjxH1 ILE 396 HG13 -0.14 -0.02 0.01 -0.04 1.21 1.02 2gjxH1 ILE 396 HG23 -0.04 0.02 -0.17 -0.04 0.93 0.70 2gjxH1 ILE 396 HD13 -0.05 0.02 -0.03 -0.04 0.88 0.78 2gjxH1 PRO 397 HA -0.04 0.05 0.35 -0.51 4.44 4.29 2gjxH1 PRO 397 HB2 -0.02 0.07 -0.05 -0.04 2.28 2.24 2gjxH1 PRO 397 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2gjxH1 PRO 397 HG2 -0.01 0.08 0.06 -0.04 2.03 2.12 2gjxH1 PRO 397 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 2gjxH1 PRO 397 HD2 -0.07 0.07 0.12 -0.04 3.68 3.76 2gjxH1 PRO 397 HD3 -0.10 0.08 0.43 -0.04 3.65 4.02 2gjxH1 VAL 398 H -0.06 0.20 -0.22 -0.55 8.24 7.62 2gjxH1 VAL 398 HA -0.04 0.25 0.77 -0.75 4.13 4.36 2gjxH1 VAL 398 HB -0.02 0.03 -0.23 -0.04 2.12 1.86 2gjxH1 VAL 398 HG13 -0.02 0.04 -0.30 -0.04 0.97 0.65 2gjxH1 VAL 398 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 2gjxH1 ASN 399 H -0.05 0.11 0.14 -0.55 8.53 8.17 2gjxH1 ASN 399 HA -0.05 0.35 0.61 -0.75 4.76 4.92 2gjxH1 ASN 399 HB2 -0.08 0.09 0.21 -0.04 2.88 3.05 2gjxH1 ASN 399 HB3 -0.12 -0.13 0.15 -0.04 2.79 2.65 2gjxH1 ASN 399 HD21 -0.14 0.04 0.06 -0.04 7.03 6.96 2gjxH1 ASN 399 HD22 -0.08 0.02 0.08 -0.04 7.74 7.72 2gjxH1 TYR 400 H 0.03 0.45 0.32 -0.55 8.29 8.54 2gjxH1 TYR 400 HA -0.12 0.06 0.35 -0.75 4.56 4.09 2gjxH1 TYR 400 HB2 -0.13 -0.08 0.08 -0.04 3.06 2.89 2gjxH1 TYR 400 HB3 -0.14 0.29 0.21 -0.04 2.98 3.30 2gjxH1 TYR 400 HD2 -0.13 0.06 0.01 -0.04 7.15 7.05 2gjxH1 TYR 400 HE2 -0.12 0.04 -0.02 -0.04 6.85 6.71 2gjxH1 MET 401 H -0.59 0.09 -0.19 -0.55 8.47 7.24 2gjxH1 MET 401 HA -0.21 0.19 0.59 -0.75 4.52 4.33 2gjxH1 MET 401 HB2 -0.27 -0.06 0.04 -0.04 2.15 1.82 2gjxH1 MET 401 HB3 -0.09 0.13 -0.02 -0.04 2.03 2.00 2gjxH1 MET 401 HG2 -0.93 -0.10 0.01 -0.04 2.63 1.56 2gjxH1 MET 401 HG3 -0.23 0.10 0.02 -0.04 2.56 2.40 2gjxH1 MET 401 HE3 0.14 0.05 -0.16 -0.04 2.10 2.08 2gjxH1 LYS 402 H -0.16 0.07 -0.26 -0.55 8.42 7.51 2gjxH1 LYS 402 HA -0.06 0.12 0.55 -0.75 4.32 4.18 2gjxH1 LYS 402 HB2 -0.07 0.07 0.10 -0.04 1.87 1.93 2gjxH1 LYS 402 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.73 2gjxH1 LYS 402 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 2gjxH1 LYS 402 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 2gjxH1 LYS 402 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2gjxH1 LYS 402 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2gjxH1 LYS 402 HE2 -0.00 -0.02 0.10 -0.04 2.99 3.03 2gjxH1 LYS 402 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2gjxH1 GLU 403 H -0.10 0.48 -0.22 -0.55 8.60 8.22 2gjxH1 GLU 403 HA -0.02 0.04 0.40 -0.75 4.29 3.95 2gjxH1 GLU 403 HB2 -0.04 0.08 -0.15 -0.04 2.09 1.94 2gjxH1 GLU 403 HB3 -0.05 0.10 0.07 -0.04 1.99 2.08 2gjxH1 GLU 403 HG2 -0.03 -0.08 -0.07 -0.04 2.34 2.11 2gjxH1 GLU 403 HG3 -0.07 0.01 -0.24 -0.04 2.34 2.00 2gjxH1 LEU 404 H -0.20 0.44 -0.25 -0.55 8.37 7.82 2gjxH1 LEU 404 HA -0.25 -0.00 0.40 -0.75 4.35 3.74 2gjxH1 LEU 404 HB2 -0.53 0.11 0.11 -0.04 1.64 1.30 2gjxH1 LEU 404 HB3 -0.69 0.05 0.01 -0.04 1.64 0.97 2gjxH1 LEU 404 HG -0.11 0.10 0.13 -0.04 1.64 1.72 2gjxH1 LEU 404 HD13 -0.07 0.01 0.06 -0.04 0.93 0.89 2gjxH1 LEU 404 HD23 -0.11 -0.03 0.00 -0.04 0.89 0.71 2gjxH1 GLU 405 H -0.31 0.19 -0.62 -0.55 8.60 7.31 2gjxH1 GLU 405 HA -0.20 0.10 0.36 -0.75 4.29 3.80 2gjxH1 GLU 405 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 2gjxH1 GLU 405 HB3 -0.02 0.10 0.10 -0.04 1.99 2.12 2gjxH1 GLU 405 HG2 0.10 -0.04 -0.10 -0.04 2.34 2.26 2gjxH1 GLU 405 HG3 0.29 0.07 0.04 -0.04 2.34 2.70 2gjxH1 LEU 406 H -0.05 0.31 -0.25 -0.55 8.37 7.83 2gjxH1 LEU 406 HA 0.10 0.09 0.54 -0.75 4.35 4.32 2gjxH1 LEU 406 HB2 0.11 0.06 0.16 -0.04 1.64 1.92 2gjxH1 LEU 406 HB3 0.35 0.01 -0.06 -0.04 1.64 1.89 2gjxH1 LEU 406 HG 0.11 -0.00 0.00 -0.04 1.64 1.71 2gjxH1 LEU 406 HD13 0.04 0.06 -0.05 -0.04 0.93 0.94 2gjxH1 LEU 406 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.88 2gjxH1 VAL 407 H -0.19 0.54 -0.05 -0.55 8.24 7.99 2gjxH1 VAL 407 HA -0.79 0.04 0.34 -0.75 4.13 2.97 2gjxH1 VAL 407 HB -0.27 0.05 0.06 -0.04 2.12 1.92 2gjxH1 VAL 407 HG13 -0.28 0.03 -0.25 -0.04 0.97 0.42 2gjxH1 VAL 407 HG23 -0.81 0.02 -0.04 -0.04 0.95 0.08 2gjxH1 THR 408 H -0.08 0.41 -0.29 -0.55 8.28 7.78 2gjxH1 THR 408 HA 0.06 0.24 0.58 -0.75 4.39 4.52 2gjxH1 THR 408 HB 0.14 0.12 0.13 -0.04 4.32 4.67 2gjxH1 THR 408 HG23 0.04 -0.01 0.02 -0.04 1.22 1.24 2gjxH1 LYS 409 H 0.08 0.21 -0.53 -0.55 8.42 7.62 2gjxH1 LYS 409 HA 0.10 0.02 0.63 -0.75 4.32 4.31 2gjxH1 LYS 409 HB2 0.10 0.26 0.23 -0.04 1.87 2.43 2gjxH1 LYS 409 HB3 0.12 0.06 0.17 -0.04 1.79 2.10 2gjxH1 LYS 409 HG2 0.08 -0.07 0.03 -0.04 1.46 1.46 2gjxH1 LYS 409 HG3 0.09 -0.01 0.01 -0.04 1.46 1.51 2gjxH1 LYS 409 HD2 0.08 0.02 0.15 -0.04 1.69 1.90 2gjxH1 LYS 409 HD3 0.08 0.00 0.07 -0.04 1.68 1.79 2gjxH1 LYS 409 HE2 0.06 -0.03 0.03 -0.04 2.99 3.00 2gjxH1 LYS 409 HE3 0.06 0.00 0.05 -0.04 2.99 3.06 2gjxH1 ALA 410 H 0.19 0.33 -0.27 -0.55 8.40 8.10 2gjxH1 ALA 410 HA 0.18 0.06 0.57 -0.75 4.34 4.40 2gjxH1 ALA 410 HB3 0.54 0.00 0.07 -0.04 1.41 1.98 2gjxH1 GLY 411 H 0.11 0.14 -0.51 -0.55 8.43 7.62 2gjxH1 GLY 411 HA2 0.00 0.04 0.24 -0.51 4.01 3.79 2gjxH1 GLY 411 HA3 -0.09 0.06 0.58 -0.51 4.01 4.05 2gjxH1 PHE 412 H 0.21 0.29 0.09 -0.55 8.34 8.38 2gjxH1 PHE 412 HA 0.03 0.28 0.86 -0.75 4.62 5.04 2gjxH1 PHE 412 HB2 -0.10 -0.01 -0.01 -0.04 3.15 2.99 2gjxH1 PHE 412 HB3 -0.03 0.07 -0.02 -0.04 3.06 3.05 2gjxH1 PHE 412 HD2 0.10 0.14 -0.12 -0.04 7.28 7.37 2gjxH1 PHE 412 HE2 0.16 0.08 -0.07 -0.04 7.38 7.51 2gjxH1 PHE 412 HZ 0.12 -0.02 -0.08 -0.04 7.32 7.30 2gjxH1 ARG 413 H 0.17 0.26 0.11 -0.55 8.46 8.45 2gjxH1 ARG 413 HA 0.06 0.24 0.78 -0.75 4.34 4.67 2gjxH1 ARG 413 HB2 0.05 -0.05 0.13 -0.04 1.90 1.99 2gjxH1 ARG 413 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 2gjxH1 ARG 413 HG2 0.05 0.07 0.05 -0.04 1.67 1.81 2gjxH1 ARG 413 HG3 0.06 0.00 0.01 -0.04 1.67 1.71 2gjxH1 ARG 413 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 2gjxH1 ARG 413 HD3 0.06 -0.04 0.00 -0.04 3.22 3.21 2gjxH1 ALA 414 H 0.02 0.34 0.07 -0.55 8.40 8.28 2gjxH1 ALA 414 HA -0.05 0.17 0.75 -0.75 4.34 4.46 2gjxH1 ALA 414 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.30 2gjxH1 LEU 415 H -0.04 0.38 0.23 -0.55 8.37 8.39 2gjxH1 LEU 415 HA -0.04 0.34 0.79 -0.75 4.35 4.68 2gjxH1 LEU 415 HB2 -0.13 0.04 -0.37 -0.04 1.64 1.14 2gjxH1 LEU 415 HB3 -0.04 -0.18 0.01 -0.04 1.64 1.39 2gjxH1 LEU 415 HG -0.01 -0.04 -0.26 -0.04 1.64 1.30 2gjxH1 LEU 415 HD13 -0.30 0.07 -0.35 -0.04 0.93 0.31 2gjxH1 LEU 415 HD23 -0.27 -0.03 -0.25 -0.04 0.89 0.30 2gjxH1 LEU 416 H -0.00 0.54 0.27 -0.55 8.37 8.64 2gjxH1 LEU 416 HA -0.00 -0.07 0.62 -0.75 4.35 4.14 2gjxH1 LEU 416 HB2 -0.06 0.02 0.13 -0.04 1.64 1.69 2gjxH1 LEU 416 HB3 -0.03 0.12 0.10 -0.04 1.64 1.78 2gjxH1 LEU 416 HG -0.57 -0.01 -0.17 -0.04 1.64 0.84 2gjxH1 LEU 416 HD13 -0.11 -0.05 0.08 -0.04 0.93 0.81 2gjxH1 LEU 416 HD23 -0.19 0.03 -0.06 -0.04 0.89 0.63 2gjxH1 SER 417 H 0.01 0.05 0.39 -0.55 8.46 8.37 2gjxH1 SER 417 HA 0.30 0.21 0.61 -0.75 4.49 4.86 2gjxH1 SER 417 HB2 0.28 -0.01 -0.24 -0.04 3.95 3.94 2gjxH1 SER 417 HB3 0.42 0.01 -0.11 -0.04 3.93 4.21 2gjxH1 ALA 418 H -0.20 -0.06 0.20 -0.55 8.40 7.80 2gjxH1 ALA 418 HA -0.09 0.16 0.50 -0.75 4.34 4.16 2gjxH1 ALA 418 HB3 -0.44 -0.04 -0.18 -0.04 1.41 0.71 2gjxH1 PRO 419 HA -0.18 0.10 0.49 -0.51 4.44 4.34 2gjxH1 PRO 419 HB2 -0.16 0.11 -0.03 -0.04 2.28 2.17 2gjxH1 PRO 419 HB3 -0.44 -0.02 0.06 -0.04 2.02 1.58 2gjxH1 PRO 419 HG2 -1.47 0.13 -0.09 -0.04 2.03 0.57 2gjxH1 PRO 419 HG3 -0.66 0.04 -0.02 -0.04 2.03 1.35 2gjxH1 PRO 419 HD2 -0.81 0.02 0.01 -0.04 3.68 2.87 2gjxH1 PRO 419 HD3 -1.16 0.05 0.12 -0.04 3.65 2.61 2gjxH1 TRP 420 H -0.06 0.10 -0.59 -0.55 7.97 6.87 2gjxH1 TRP 420 HA -0.02 0.21 0.66 -0.75 4.62 4.71 2gjxH1 TRP 420 HB2 0.05 0.14 0.17 -0.04 3.23 3.55 2gjxH1 TRP 420 HB3 -0.13 -0.07 0.18 -0.04 3.23 3.17 2gjxH1 TRP 420 HD1 0.46 0.03 -0.19 -0.04 7.22 7.47 2gjxH1 TRP 420 HE1 0.27 0.37 0.07 -0.04 10.20 10.86 2gjxH1 TRP 420 HE3 0.06 0.19 -0.08 -0.04 7.59 7.72 2gjxH1 TRP 420 HZ2 0.13 0.15 -0.09 -0.04 7.44 7.59 2gjxH1 TRP 420 HZ3 0.02 0.02 -0.16 -0.04 7.13 6.97 2gjxH1 TRP 420 HH2 0.03 0.04 -0.15 -0.04 7.19 7.07 2gjxH1 TYR 421 H 0.45 0.36 -0.46 -0.55 8.29 8.09 2gjxH1 TYR 421 HA 0.11 0.04 0.96 -0.75 4.56 4.91 2gjxH1 TYR 421 HB2 0.18 0.13 0.14 -0.04 3.06 3.46 2gjxH1 TYR 421 HB3 0.19 -0.15 0.07 -0.04 2.98 3.05 2gjxH1 TYR 421 HD2 0.20 -0.00 -0.17 -0.04 7.15 7.13 2gjxH1 TYR 421 HE2 0.13 0.02 -0.01 -0.04 6.85 6.95 2gjxH1 LEU 422 H -0.12 0.55 0.34 -0.55 8.37 8.60 2gjxH1 LEU 422 HA 0.02 0.16 0.33 -0.75 4.35 4.11 2gjxH1 LEU 422 HB2 -0.20 0.14 0.22 -0.04 1.64 1.76 2gjxH1 LEU 422 HB3 -0.14 0.06 0.05 -0.04 1.64 1.57 2gjxH1 LEU 422 HG -0.28 -0.01 -0.03 -0.04 1.64 1.28 2gjxH1 LEU 422 HD13 -0.35 0.01 -0.04 -0.04 0.93 0.51 2gjxH1 LEU 422 HD23 -0.44 0.01 -0.17 -0.04 0.89 0.25 2gjxH1 ASN 423 H 0.01 0.01 -0.02 -0.55 8.53 7.98 2gjxH1 ASN 423 HA 0.07 0.11 0.01 -0.75 4.76 4.20 2gjxH1 ASN 423 HB2 0.20 -0.01 0.04 -0.04 2.88 3.07 2gjxH1 ASN 423 HB3 0.12 -0.04 0.15 -0.04 2.79 2.97 2gjxH1 ASN 423 HD21 0.22 0.01 -0.04 -0.04 7.03 7.18 2gjxH1 ASN 423 HD22 0.19 -0.03 -0.05 -0.04 7.74 7.81 2gjxH1 ARG 424 H 0.23 0.04 -0.58 -0.55 8.46 7.60 2gjxH1 ARG 424 HA 0.15 -0.02 0.59 -0.75 4.34 4.30 2gjxH1 ARG 424 HB2 0.28 0.10 0.13 -0.04 1.90 2.37 2gjxH1 ARG 424 HB3 0.18 0.03 0.07 -0.04 1.80 2.04 2gjxH1 ARG 424 HG2 0.14 0.00 0.02 -0.04 1.67 1.79 2gjxH1 ARG 424 HG3 0.23 -0.11 -0.02 -0.04 1.67 1.72 2gjxH1 ARG 424 HD2 0.20 -0.04 0.03 -0.04 3.22 3.37 2gjxH1 ARG 424 HD3 0.15 0.06 0.03 -0.04 3.22 3.43 2gjxH1 ILE 425 H 0.09 0.13 0.25 -0.55 8.25 8.17 2gjxH1 ILE 425 HA 0.13 0.19 0.69 -0.75 4.18 4.44 2gjxH1 ILE 425 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 2gjxH1 ILE 425 HG12 0.03 -0.00 0.13 -0.04 1.49 1.61 2gjxH1 ILE 425 HG13 0.04 -0.06 -0.19 -0.04 1.21 0.95 2gjxH1 ILE 425 HG23 0.07 0.07 -0.02 -0.04 0.93 1.00 2gjxH1 ILE 425 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 2gjxH1 SER 426 H 0.08 0.33 0.22 -0.55 8.46 8.54 2gjxH1 SER 426 HA 0.07 0.04 0.57 -0.75 4.49 4.42 2gjxH1 SER 426 HB2 0.06 -0.04 0.09 -0.04 3.95 4.01 2gjxH1 SER 426 HB3 0.06 0.08 -0.13 -0.04 3.93 3.89 2gjxH1 TYR 427 H 0.17 0.07 0.13 -0.55 8.29 8.11 2gjxH1 TYR 427 HA 0.02 0.06 0.47 -0.75 4.56 4.36 2gjxH1 TYR 427 HB2 0.01 -0.00 0.12 -0.04 3.06 3.15 2gjxH1 TYR 427 HB3 0.00 -0.02 0.11 -0.04 2.98 3.04 2gjxH1 TYR 427 HD2 0.01 0.00 -0.07 -0.04 7.15 7.05 2gjxH1 TYR 427 HE2 0.01 0.00 -0.01 -0.04 6.85 6.80 2gjxH1 GLY 428 H -0.66 0.07 0.19 -0.55 8.43 7.48 2gjxH1 GLY 428 HA2 -0.47 0.02 0.35 -0.51 4.01 3.41 2gjxH1 GLY 428 HA3 -0.26 0.10 0.47 -0.51 4.01 3.80 2gjxH1 PRO 429 HA 0.19 0.16 0.61 -0.51 4.44 4.89 2gjxH1 PRO 429 HB2 -0.29 -0.09 0.23 -0.04 2.28 2.09 2gjxH1 PRO 429 HB3 0.26 0.21 0.18 -0.04 2.02 2.63 2gjxH1 PRO 429 HG2 -0.15 -0.01 0.16 -0.04 2.03 1.99 2gjxH1 PRO 429 HG3 -0.03 0.04 0.13 -0.04 2.03 2.14 2gjxH1 PRO 429 HD2 -0.10 0.12 0.16 -0.04 3.68 3.81 2gjxH1 PRO 429 HD3 -0.10 0.10 0.22 -0.04 3.65 3.83 2gjxH1 ASP 430 H 0.03 0.54 0.17 -0.55 8.40 8.60 2gjxH1 ASP 430 HA -0.20 0.08 0.54 -0.75 4.63 4.30 2gjxH1 ASP 430 HB2 -0.21 -0.02 0.13 -0.04 2.71 2.56 2gjxH1 ASP 430 HB3 -0.05 0.10 -0.02 -0.04 2.70 2.69 2gjxH1 TRP 431 H 0.20 0.13 -0.35 -0.55 7.97 7.40 2gjxH1 TRP 431 HA 0.35 0.13 0.52 -0.75 4.62 4.87 2gjxH1 TRP 431 HB2 0.18 0.05 0.12 -0.04 3.23 3.54 2gjxH1 TRP 431 HB3 0.13 0.05 0.08 -0.04 3.23 3.45 2gjxH1 TRP 431 HD1 0.02 0.01 0.04 -0.04 7.22 7.24 2gjxH1 TRP 431 HE1 0.05 0.04 0.01 -0.04 10.20 10.27 2gjxH1 TRP 431 HE3 0.13 -0.03 -0.22 -0.04 7.59 7.42 2gjxH1 TRP 431 HZ2 0.15 -0.02 -0.02 -0.04 7.44 7.51 2gjxH1 TRP 431 HZ3 -0.37 0.04 -0.12 -0.04 7.13 6.63 2gjxH1 TRP 431 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.09 2gjxH1 LYS 432 H -0.81 0.33 -0.35 -0.55 8.42 7.04 2gjxH1 LYS 432 HA -0.65 0.09 0.43 -0.75 4.32 3.44 2gjxH1 LYS 432 HB2 -0.47 0.10 0.06 -0.04 1.87 1.53 2gjxH1 LYS 432 HB3 -0.40 -0.02 0.03 -0.04 1.79 1.36 2gjxH1 LYS 432 HG2 -1.44 -0.02 0.02 -0.04 1.46 -0.02 2gjxH1 LYS 432 HG3 -1.67 -0.00 0.06 -0.04 1.46 -0.19 2gjxH1 LYS 432 HD2 -0.36 0.08 0.07 -0.04 1.69 1.44 2gjxH1 LYS 432 HD3 -0.33 -0.05 0.02 -0.04 1.68 1.28 2gjxH1 LYS 432 HE2 -0.23 -0.03 0.01 -0.04 2.99 2.70 2gjxH1 LYS 432 HE3 -0.24 0.02 0.05 -0.04 2.99 2.79 2gjxH1 ASP 433 H -0.29 0.27 -0.40 -0.55 8.40 7.43 2gjxH1 ASP 433 HA -0.06 0.07 0.51 -0.75 4.63 4.40 2gjxH1 ASP 433 HB2 -0.54 0.24 0.14 -0.04 2.71 2.51 2gjxH1 ASP 433 HB3 -0.16 -0.02 0.02 -0.04 2.70 2.50 2gjxH1 PHE 434 H -0.14 0.22 -0.17 -0.55 8.34 7.71 2gjxH1 PHE 434 HA 0.60 0.06 0.38 -0.75 4.62 4.90 2gjxH1 PHE 434 HB2 0.32 0.07 0.02 -0.04 3.15 3.53 2gjxH1 PHE 434 HB3 0.25 -0.04 -0.06 -0.04 3.06 3.17 2gjxH1 PHE 434 HD2 0.43 -0.01 -0.05 -0.04 7.28 7.61 2gjxH1 PHE 434 HE2 0.19 0.04 -0.02 -0.04 7.38 7.55 2gjxH1 PHE 434 HZ 0.15 0.15 -0.07 -0.04 7.32 7.51 2gjxH1 TYR 435 H 0.46 0.28 -0.30 -0.55 8.29 8.19 2gjxH1 TYR 435 HA 0.36 0.20 0.38 -0.75 4.56 4.75 2gjxH1 TYR 435 HB2 0.61 -0.01 0.08 -0.04 3.06 3.70 2gjxH1 TYR 435 HB3 0.25 -0.04 0.06 -0.04 2.98 3.21 2gjxH1 TYR 435 HD2 0.36 0.01 -0.08 -0.04 7.15 7.40 2gjxH1 TYR 435 HE2 0.12 -0.09 -0.22 -0.04 6.85 6.62 2gjxH1 VAL 436 H 0.26 0.20 -0.40 -0.55 8.24 7.75 2gjxH1 VAL 436 HA 0.12 0.14 0.47 -0.75 4.13 4.10 2gjxH1 VAL 436 HB 0.11 0.05 0.11 -0.04 2.12 2.35 2gjxH1 VAL 436 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.95 2gjxH1 VAL 436 HG23 0.08 -0.03 0.08 -0.04 0.95 1.03 2gjxH1 VAL 437 H 0.33 0.19 -0.57 -0.55 8.24 7.64 2gjxH1 VAL 437 HA 0.17 -0.08 0.34 -0.75 4.13 3.80 2gjxH1 VAL 437 HB 0.65 0.19 0.02 -0.04 2.12 2.93 2gjxH1 VAL 437 HG13 -0.07 -0.05 -0.25 -0.04 0.97 0.56 2gjxH1 VAL 437 HG23 0.19 0.01 0.01 -0.04 0.95 1.11 2gjxH1 GLU 438 H 0.13 0.08 0.13 -0.55 8.60 8.40 2gjxH1 GLU 438 HA 0.18 0.35 0.92 -0.75 4.29 4.99 2gjxH1 GLU 438 HB2 0.10 0.17 0.00 -0.04 2.09 2.32 2gjxH1 GLU 438 HB3 0.10 -0.07 0.18 -0.04 1.99 2.15 2gjxH1 GLU 438 HG2 0.08 0.02 -0.07 -0.04 2.34 2.32 2gjxH1 GLU 438 HG3 0.12 -0.25 -0.25 -0.04 2.34 1.92 2gjxH1 PRO 439 HA 0.11 -0.01 0.33 -0.51 4.44 4.36 2gjxH1 PRO 439 HB2 0.21 0.08 -0.02 -0.04 2.28 2.50 2gjxH1 PRO 439 HB3 0.01 -0.02 0.04 -0.04 2.02 2.00 2gjxH1 PRO 439 HG2 0.25 0.17 -0.00 -0.04 2.03 2.41 2gjxH1 PRO 439 HG3 0.28 0.00 -0.06 -0.04 2.03 2.22 2gjxH1 PRO 439 HD2 0.29 0.12 0.16 -0.04 3.68 4.21 2gjxH1 PRO 439 HD3 0.29 0.45 0.05 -0.04 3.65 4.39 2gjxH1 LEU 440 H 0.21 0.16 -0.27 -0.55 8.37 7.92 2gjxH1 LEU 440 HA 0.33 0.21 0.78 -0.75 4.35 4.91 2gjxH1 LEU 440 HB2 0.10 -0.00 0.05 -0.04 1.64 1.75 2gjxH1 LEU 440 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.76 2gjxH1 LEU 440 HG 0.35 -0.03 -0.07 -0.04 1.64 1.84 2gjxH1 LEU 440 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 2gjxH1 LEU 440 HD23 0.30 0.03 -0.05 -0.04 0.89 1.14 2gjxH1 ALA 441 H 0.19 0.40 -0.47 -0.55 8.40 7.97 2gjxH1 ALA 441 HA 0.03 0.13 0.58 -0.75 4.34 4.32 2gjxH1 ALA 441 HB3 0.07 0.00 0.15 -0.04 1.41 1.59 2gjxH1 PHE 442 H -0.18 0.48 -0.53 -0.55 8.34 7.55 2gjxH1 PHE 442 HA -0.02 0.08 0.71 -0.75 4.62 4.64 2gjxH1 PHE 442 HB2 -0.02 -0.03 -0.00 -0.04 3.15 3.06 2gjxH1 PHE 442 HB3 -0.03 0.00 -0.17 -0.04 3.06 2.82 2gjxH1 PHE 442 HD2 0.01 0.02 -0.28 -0.04 7.28 6.99 2gjxH1 PHE 442 HE2 0.04 0.05 -0.08 -0.04 7.38 7.35 2gjxH1 PHE 442 HZ 0.04 0.04 -0.10 -0.04 7.32 7.26 2gjxH1 GLU 443 H 0.12 0.09 0.08 -0.55 8.60 8.34 2gjxH1 GLU 443 HA -0.07 0.08 0.50 -0.75 4.29 4.06 2gjxH1 GLU 443 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 2gjxH1 GLU 443 HB3 0.06 -0.01 0.17 -0.04 1.99 2.17 2gjxH1 GLU 443 HG2 0.01 0.01 -0.14 -0.04 2.34 2.19 2gjxH1 GLU 443 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2gjxH1 GLY 444 H -0.16 0.33 0.31 -0.55 8.43 8.37 2gjxH1 GLY 444 HA2 0.03 0.06 0.54 -0.51 4.01 4.13 2gjxH1 GLY 444 HA3 -0.05 0.08 0.24 -0.51 4.01 3.77 2gjxH1 THR 445 H 0.02 0.14 0.15 -0.55 8.28 8.04 2gjxH1 THR 445 HA -0.02 0.21 0.69 -0.75 4.39 4.52 2gjxH1 THR 445 HB 0.01 0.01 0.14 -0.04 4.32 4.43 2gjxH1 THR 445 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2gjxH1 PRO 446 HA -0.01 0.14 0.44 -0.51 4.44 4.49 2gjxH1 PRO 446 HB2 0.00 -0.08 0.19 -0.04 2.28 2.35 2gjxH1 PRO 446 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 2gjxH1 PRO 446 HG2 -0.00 0.05 0.13 -0.04 2.03 2.16 2gjxH1 PRO 446 HG3 -0.01 0.09 0.14 -0.04 2.03 2.21 2gjxH1 PRO 446 HD2 -0.00 0.08 0.25 -0.04 3.68 3.97 2gjxH1 PRO 446 HD3 -0.02 0.21 0.27 -0.04 3.65 4.07 2gjxH1 GLU 447 H 0.01 0.13 -0.02 -0.55 8.60 8.18 2gjxH1 GLU 447 HA 0.03 0.13 0.44 -0.75 4.29 4.13 2gjxH1 GLU 447 HB2 0.02 0.09 0.05 -0.04 2.09 2.21 2gjxH1 GLU 447 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 2gjxH1 GLU 447 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 2gjxH1 GLU 447 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2gjxH1 GLN 448 H 0.04 0.11 -0.67 -0.55 8.47 7.39 2gjxH1 GLN 448 HA 0.08 0.21 0.67 -0.75 4.36 4.56 2gjxH1 GLN 448 HB2 0.06 -0.08 0.08 -0.04 2.15 2.17 2gjxH1 GLN 448 HB3 0.06 0.09 0.17 -0.04 2.02 2.30 2gjxH1 GLN 448 HG2 0.22 0.00 -0.23 -0.04 2.40 2.36 2gjxH1 GLN 448 HG3 0.12 0.34 -0.07 -0.04 2.39 2.74 2gjxH1 GLN 448 HE21 0.15 0.00 0.04 -0.04 6.97 7.12 2gjxH1 GLN 448 HE22 0.16 0.02 -0.27 -0.04 7.69 7.57 2gjxH1 LYS 449 H 0.04 0.53 0.07 -0.55 8.42 8.51 2gjxH1 LYS 449 HA 0.29 0.05 0.49 -0.75 4.32 4.40 2gjxH1 LYS 449 HB2 -0.01 0.09 0.10 -0.04 1.87 2.01 2gjxH1 LYS 449 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 2gjxH1 LYS 449 HG2 -0.62 -0.03 -0.04 -0.04 1.46 0.73 2gjxH1 LYS 449 HG3 -0.18 0.02 -0.15 -0.04 1.46 1.12 2gjxH1 LYS 449 HD2 -0.15 -0.05 -0.04 -0.04 1.69 1.41 2gjxH1 LYS 449 HD3 -0.26 -0.00 0.07 -0.04 1.68 1.45 2gjxH1 LYS 449 HE2 -0.87 0.16 0.09 -0.04 2.99 2.33 2gjxH1 LYS 449 HE3 -0.30 0.05 0.02 -0.04 2.99 2.71 2gjxH1 ALA 450 H 0.07 0.18 -0.36 -0.55 8.40 7.74 2gjxH1 ALA 450 HA 0.10 0.12 0.47 -0.75 4.34 4.27 2gjxH1 ALA 450 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 2gjxH1 LEU 451 H 0.11 0.26 -0.61 -0.55 8.37 7.59 2gjxH1 LEU 451 HA 0.07 0.04 0.37 -0.75 4.35 4.08 2gjxH1 LEU 451 HB2 0.10 0.13 0.15 -0.04 1.64 1.97 2gjxH1 LEU 451 HB3 0.07 0.09 0.08 -0.04 1.64 1.83 2gjxH1 LEU 451 HG 0.07 0.10 0.12 -0.04 1.64 1.89 2gjxH1 LEU 451 HD13 0.06 -0.00 0.08 -0.04 0.93 1.03 2gjxH1 LEU 451 HD23 0.04 -0.03 -0.14 -0.04 0.89 0.72 2gjxH1 VAL 452 H 0.16 0.32 -0.41 -0.55 8.24 7.76 2gjxH1 VAL 452 HA 0.06 -0.03 0.73 -0.75 4.13 4.14 2gjxH1 VAL 452 HB 0.24 0.19 0.19 -0.04 2.12 2.69 2gjxH1 VAL 452 HG13 -0.01 -0.06 -0.05 -0.04 0.97 0.81 2gjxH1 VAL 452 HG23 0.18 -0.02 0.06 -0.04 0.95 1.13 2gjxH1 ILE 453 H 0.03 0.46 0.29 -0.55 8.25 8.48 2gjxH1 ILE 453 HA 0.24 0.26 0.87 -0.75 4.18 4.80 2gjxH1 ILE 453 HB 0.10 -0.09 0.19 -0.04 1.89 2.05 2gjxH1 ILE 453 HG12 -0.03 0.21 0.06 -0.04 1.49 1.70 2gjxH1 ILE 453 HG13 -0.06 -0.05 -0.16 -0.04 1.21 0.90 2gjxH1 ILE 453 HG23 0.07 0.05 -0.09 -0.04 0.93 0.92 2gjxH1 ILE 453 HD13 -0.12 -0.04 -0.09 -0.04 0.88 0.59 2gjxH1 GLY 454 H -0.14 0.07 -0.09 -0.55 8.43 7.72 2gjxH1 GLY 454 HA2 -0.77 0.02 0.30 -0.51 4.01 3.06 2gjxH1 GLY 454 HA3 0.05 0.37 1.04 -0.51 4.01 4.96 2gjxH1 GLY 455 H 0.17 0.57 0.37 -0.55 8.43 8.99 2gjxH1 GLY 455 HA2 0.17 -0.09 0.35 -0.51 4.01 3.93 2gjxH1 GLY 455 HA3 0.33 0.27 0.49 -0.51 4.01 4.59 2gjxH1 GLU 456 H 0.35 0.43 0.27 -0.55 8.60 9.10 2gjxH1 GLU 456 HA 0.13 0.24 0.89 -0.75 4.29 4.79 2gjxH1 GLU 456 HB2 0.16 -0.05 -0.17 -0.04 2.09 1.99 2gjxH1 GLU 456 HB3 0.06 -0.01 -0.26 -0.04 1.99 1.74 2gjxH1 GLU 456 HG2 0.19 -0.05 -0.17 -0.04 2.34 2.27 2gjxH1 GLU 456 HG3 0.33 -0.01 -0.63 -0.04 2.34 2.00 2gjxH1 ALA 457 H -0.01 0.53 0.30 -0.55 8.40 8.67 2gjxH1 ALA 457 HA 0.12 0.27 1.02 -0.75 4.34 4.99 2gjxH1 ALA 457 HB3 -0.19 0.01 0.15 -0.04 1.41 1.33 2gjxH1 CYS 458 H -0.11 0.59 0.38 -0.55 8.50 8.81 2gjxH1 CYS 458 HA -0.50 0.11 1.00 -0.75 4.58 4.44 2gjxH1 CYS 458 HB2 -0.82 -0.02 0.16 -0.04 2.97 2.25 2gjxH1 CYS 458 HB3 -1.26 -0.10 -0.00 -0.04 2.97 1.57 2gjxH1 MET 459 H -0.65 0.47 0.12 -0.55 8.47 7.86 2gjxH1 MET 459 HA -0.26 0.05 0.87 -0.75 4.52 4.42 2gjxH1 MET 459 HB2 -0.29 0.03 -0.09 -0.04 2.15 1.75 2gjxH1 MET 459 HB3 -0.28 0.13 0.28 -0.04 2.03 2.13 2gjxH1 MET 459 HG2 -0.19 -0.00 -0.05 -0.04 2.63 2.34 2gjxH1 MET 459 HG3 -0.14 -0.04 -0.12 -0.04 2.56 2.22 2gjxH1 MET 459 HE3 -0.04 0.00 -0.19 -0.04 2.10 1.83 2gjxH1 TRP 460 H -0.20 0.06 -0.01 -0.55 7.97 7.28 2gjxH1 TRP 460 HA -0.18 0.04 0.58 -0.75 4.62 4.31 2gjxH1 TRP 460 HB2 -0.15 0.02 0.08 -0.04 3.23 3.14 2gjxH1 TRP 460 HB3 -0.18 -0.05 0.07 -0.04 3.23 3.04 2gjxH1 TRP 460 HD1 -0.51 -0.01 -0.02 -0.04 7.22 6.64 2gjxH1 TRP 460 HE1 -0.98 0.08 -0.04 -0.04 10.20 9.22 2gjxH1 TRP 460 HE3 -0.37 -0.08 0.04 -0.04 7.59 7.14 2gjxH1 TRP 460 HZ2 -0.69 0.02 -0.08 -0.04 7.44 6.66 2gjxH1 TRP 460 HZ3 -1.46 0.05 -0.03 -0.04 7.13 5.65 2gjxH1 TRP 460 HH2 -0.43 0.01 -0.07 -0.04 7.19 6.66 2gjxH1 GLY 461 H 0.21 0.05 0.20 -0.55 8.43 8.34 2gjxH1 GLY 461 HA2 0.10 0.21 0.41 -0.51 4.01 4.22 2gjxH1 GLY 461 HA3 0.18 0.12 0.38 -0.51 4.01 4.18 2gjxH1 GLU 462 H 0.06 0.05 -0.31 -0.55 8.60 7.85 2gjxH1 GLU 462 HA -0.14 0.05 0.37 -0.75 4.29 3.82 2gjxH1 GLU 462 HB2 -0.18 -0.03 0.05 -0.04 2.09 1.89 2gjxH1 GLU 462 HB3 -1.19 0.09 -0.07 -0.04 1.99 0.78 2gjxH1 GLU 462 HG2 -0.20 0.03 0.00 -0.04 2.34 2.14 2gjxH1 GLU 462 HG3 -0.23 0.04 0.05 -0.04 2.34 2.16 2gjxH1 TYR 463 H 0.06 0.11 -0.25 -0.55 8.29 7.66 2gjxH1 TYR 463 HA 0.09 0.23 0.80 -0.75 4.56 4.92 2gjxH1 TYR 463 HB2 0.04 0.05 0.04 -0.04 3.06 3.15 2gjxH1 TYR 463 HB3 0.03 0.01 0.13 -0.04 2.98 3.11 2gjxH1 TYR 463 HD2 0.06 0.05 -0.05 -0.04 7.15 7.17 2gjxH1 TYR 463 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 2gjxH1 VAL 464 H 0.05 0.34 -0.36 -0.55 8.24 7.72 2gjxH1 VAL 464 HA -0.05 0.14 0.90 -0.75 4.13 4.36 2gjxH1 VAL 464 HB 0.02 -0.01 -0.03 -0.04 2.12 2.05 2gjxH1 VAL 464 HG13 -0.05 -0.00 -0.25 -0.04 0.97 0.63 2gjxH1 VAL 464 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.67 2gjxH1 ASP 465 H -0.12 0.07 0.09 -0.55 8.40 7.89 2gjxH1 ASP 465 HA -0.02 0.26 0.37 -0.75 4.63 4.49 2gjxH1 ASP 465 HB2 0.02 0.03 0.17 -0.04 2.71 2.89 2gjxH1 ASP 465 HB3 -0.50 0.19 -0.14 -0.04 2.70 2.21 2gjxH1 ASN 466 H 0.02 0.30 0.14 -0.55 8.53 8.44 2gjxH1 ASN 466 HA -0.00 0.06 0.35 -0.75 4.76 4.41 2gjxH1 ASN 466 HB2 0.03 0.05 0.21 -0.04 2.88 3.12 2gjxH1 ASN 466 HB3 0.03 0.02 0.09 -0.04 2.79 2.90 2gjxH1 ASN 466 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2gjxH1 ASN 466 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2gjxH1 THR 467 H -0.03 -0.06 -0.68 -0.55 8.28 6.96 2gjxH1 THR 467 HA 0.00 0.20 0.56 -0.75 4.39 4.41 2gjxH1 THR 467 HB -0.00 -0.03 -0.00 -0.04 4.32 4.24 2gjxH1 THR 467 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 2gjxH1 ASN 468 H -0.04 0.12 0.03 -0.55 8.53 8.10 2gjxH1 ASN 468 HA -0.02 0.27 0.89 -0.75 4.76 5.14 2gjxH1 ASN 468 HB2 -0.02 0.04 0.15 -0.04 2.88 3.02 2gjxH1 ASN 468 HB3 -0.01 0.02 -0.12 -0.04 2.79 2.64 2gjxH1 ASN 468 HD21 0.01 0.48 0.19 -0.04 7.03 7.67 2gjxH1 ASN 468 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2gjxH1 LEU 469 H -0.03 0.25 -0.01 -0.55 8.37 8.03 2gjxH1 LEU 469 HA -0.07 0.06 0.35 -0.75 4.35 3.94 2gjxH1 LEU 469 HB2 -0.04 0.05 -0.07 -0.04 1.64 1.54 2gjxH1 LEU 469 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.56 2gjxH1 LEU 469 HG -0.06 0.03 -0.36 -0.04 1.64 1.20 2gjxH1 LEU 469 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.67 2gjxH1 LEU 469 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.63 2gjxH1 VAL 470 H -0.02 0.11 -0.08 -0.55 8.24 7.70 2gjxH1 VAL 470 HA 0.05 0.01 0.25 -0.75 4.13 3.69 2gjxH1 VAL 470 HB -0.02 0.10 0.05 -0.04 2.12 2.21 2gjxH1 VAL 470 HG13 0.10 0.01 -0.24 -0.04 0.97 0.80 2gjxH1 VAL 470 HG23 0.04 -0.01 0.00 -0.04 0.95 0.94 2gjxH1 PRO 471 HA -0.05 0.15 0.55 -0.51 4.44 4.58 2gjxH1 PRO 471 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.15 2gjxH1 PRO 471 HB3 -0.08 0.07 0.06 -0.04 2.02 2.03 2gjxH1 PRO 471 HG2 -0.04 0.15 -0.03 -0.04 2.03 2.07 2gjxH1 PRO 471 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 2gjxH1 PRO 471 HD2 -0.04 -0.18 -0.54 -0.04 3.68 2.87 2gjxH1 PRO 471 HD3 -0.06 0.14 0.03 -0.04 3.65 3.71 2gjxH1 ARG 472 H -0.07 0.28 -0.39 -0.55 8.46 7.73 2gjxH1 ARG 472 HA -0.05 0.05 0.46 -0.75 4.34 4.05 2gjxH1 ARG 472 HB2 -0.04 0.04 0.10 -0.04 1.90 1.97 2gjxH1 ARG 472 HB3 -0.09 0.04 0.08 -0.04 1.80 1.79 2gjxH1 ARG 472 HG2 -0.06 -0.05 -0.15 -0.04 1.67 1.37 2gjxH1 ARG 472 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 2gjxH1 ARG 472 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.00 2gjxH1 ARG 472 HD3 0.03 0.06 -0.08 -0.04 3.22 3.19 2gjxH1 LEU 473 H -0.25 0.44 -0.12 -0.55 8.37 7.89 2gjxH1 LEU 473 HA -0.51 -0.00 0.51 -0.75 4.35 3.59 2gjxH1 LEU 473 HB2 -0.69 0.12 0.13 -0.04 1.64 1.16 2gjxH1 LEU 473 HB3 -2.12 -0.06 -0.09 -0.04 1.64 -0.67 2gjxH1 LEU 473 HG -0.34 0.04 -0.07 -0.04 1.64 1.22 2gjxH1 LEU 473 HD13 -0.23 -0.02 -0.14 -0.04 0.93 0.50 2gjxH1 LEU 473 HD23 -0.56 -0.01 -0.08 -0.04 0.89 0.20 2gjxH1 TRP 474 H -0.24 0.61 0.07 -0.55 7.97 7.86 2gjxH1 TRP 474 HA -0.08 -0.12 0.79 -0.75 4.62 4.46 2gjxH1 TRP 474 HB2 -0.13 0.04 -0.06 -0.04 3.23 3.04 2gjxH1 TRP 474 HB3 -0.12 0.04 -0.01 -0.04 3.23 3.10 2gjxH1 TRP 474 HD1 -0.09 0.05 -0.06 -0.04 7.22 7.07 2gjxH1 TRP 474 HE1 -0.08 -0.02 -0.09 -0.04 10.20 9.97 2gjxH1 TRP 474 HE3 -0.01 -0.08 -0.19 -0.04 7.59 7.27 2gjxH1 TRP 474 HZ2 -0.07 0.05 -0.12 -0.04 7.44 7.26 2gjxH1 TRP 474 HZ3 0.03 0.01 -0.30 -0.04 7.13 6.83 2gjxH1 TRP 474 HH2 -0.03 0.03 -0.20 -0.04 7.19 6.96 2gjxH1 PRO 475 HA 0.27 0.02 0.31 -0.51 4.44 4.54 2gjxH1 PRO 475 HB2 -0.28 -0.01 0.12 -0.04 2.28 2.07 2gjxH1 PRO 475 HB3 -0.14 0.09 0.02 -0.04 2.02 1.95 2gjxH1 PRO 475 HG2 -0.29 -0.06 -0.09 -0.04 2.03 1.56 2gjxH1 PRO 475 HG3 -0.21 0.09 -0.03 -0.04 2.03 1.85 2gjxH1 PRO 475 HD2 -0.07 0.03 -0.01 -0.04 3.68 3.59 2gjxH1 PRO 475 HD3 -0.07 0.41 0.41 -0.04 3.65 4.36 2gjxH1 ARG 476 H -0.02 0.33 -0.13 -0.55 8.46 8.09 2gjxH1 ARG 476 HA 0.16 0.02 0.55 -0.75 4.34 4.32 2gjxH1 ARG 476 HB2 -0.02 0.29 0.08 -0.04 1.90 2.21 2gjxH1 ARG 476 HB3 0.22 -0.07 -0.00 -0.04 1.80 1.90 2gjxH1 ARG 476 HG2 0.22 -0.13 -0.03 -0.04 1.67 1.69 2gjxH1 ARG 476 HG3 0.06 0.14 -0.12 -0.04 1.67 1.72 2gjxH1 ARG 476 HD2 0.36 -0.13 -0.04 -0.04 3.22 3.37 2gjxH1 ARG 476 HD3 0.16 0.00 0.01 -0.04 3.22 3.35 2gjxH1 ALA 477 H -0.21 0.81 0.18 -0.55 8.40 8.64 2gjxH1 ALA 477 HA -0.19 0.03 0.46 -0.75 4.34 3.87 2gjxH1 ALA 477 HB3 -0.58 0.02 0.01 -0.04 1.41 0.81 2gjxH1 GLY 478 H 0.18 0.13 -0.85 -0.55 8.43 7.35 2gjxH1 GLY 478 HA2 0.40 0.06 0.34 -0.51 4.01 4.30 2gjxH1 GLY 478 HA3 0.12 0.16 0.18 -0.51 4.01 3.95 2gjxH1 ALA 479 H 0.23 0.43 -0.28 -0.55 8.40 8.23 2gjxH1 ALA 479 HA 0.79 0.05 0.42 -0.75 4.34 4.85 2gjxH1 ALA 479 HB3 0.62 0.01 0.08 -0.04 1.41 2.07 2gjxH1 VAL 480 H 0.01 0.19 -0.29 -0.55 8.24 7.60 2gjxH1 VAL 480 HA -0.60 0.13 0.39 -0.75 4.13 3.30 2gjxH1 VAL 480 HB -0.29 0.14 0.08 -0.04 2.12 2.01 2gjxH1 VAL 480 HG13 -1.05 -0.01 -0.17 -0.04 0.97 -0.30 2gjxH1 VAL 480 HG23 -0.78 -0.01 -0.00 -0.04 0.95 0.12 2gjxH1 ALA 481 H 0.13 0.36 -0.24 -0.55 8.40 8.11 2gjxH1 ALA 481 HA 0.08 0.03 0.28 -0.75 4.34 3.98 2gjxH1 ALA 481 HB3 0.26 0.02 0.07 -0.04 1.41 1.71 2gjxH1 GLU 482 H 0.27 0.47 -0.17 -0.55 8.60 8.62 2gjxH1 GLU 482 HA -0.11 0.00 0.51 -0.75 4.29 3.94 2gjxH1 GLU 482 HB2 -1.22 -0.04 0.13 -0.04 2.09 0.92 2gjxH1 GLU 482 HB3 0.06 0.12 0.12 -0.04 1.99 2.25 2gjxH1 GLU 482 HG2 0.00 0.15 -0.15 -0.04 2.34 2.30 2gjxH1 GLU 482 HG3 -0.20 -0.10 0.14 -0.04 2.34 2.15 2gjxH1 ARG 483 H 0.08 0.31 -0.28 -0.55 8.46 8.02 2gjxH1 ARG 483 HA 0.04 0.13 0.43 -0.75 4.34 4.18 2gjxH1 ARG 483 HB2 0.04 0.07 0.16 -0.04 1.90 2.12 2gjxH1 ARG 483 HB3 -0.02 0.00 0.10 -0.04 1.80 1.84 2gjxH1 ARG 483 HG2 0.38 0.07 0.04 -0.04 1.67 2.11 2gjxH1 ARG 483 HG3 0.34 -0.14 -0.08 -0.04 1.67 1.75 2gjxH1 ARG 483 HD2 0.18 -0.04 0.12 -0.04 3.22 3.44 2gjxH1 ARG 483 HD3 0.13 -0.03 0.16 -0.04 3.22 3.45 2gjxH1 LEU 484 H 0.11 0.30 -0.37 -0.55 8.37 7.86 2gjxH1 LEU 484 HA 0.54 0.09 0.65 -0.75 4.35 4.88 2gjxH1 LEU 484 HB2 0.15 0.10 0.05 -0.04 1.64 1.90 2gjxH1 LEU 484 HB3 0.26 -0.03 0.08 -0.04 1.64 1.91 2gjxH1 LEU 484 HG -0.15 0.14 -0.05 -0.04 1.64 1.53 2gjxH1 LEU 484 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2gjxH1 LEU 484 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.88 2gjxH1 TRP 485 H 0.27 0.16 -0.21 -0.55 7.97 7.64 2gjxH1 TRP 485 HA 0.04 -0.02 1.06 -0.75 4.62 4.95 2gjxH1 TRP 485 HB2 0.02 0.06 0.02 -0.04 3.23 3.29 2gjxH1 TRP 485 HB3 -0.04 -0.01 0.14 -0.04 3.23 3.27 2gjxH1 TRP 485 HD1 -0.10 0.09 -0.50 -0.04 7.22 6.66 2gjxH1 TRP 485 HE1 -0.07 -0.16 -0.25 -0.04 10.20 9.67 2gjxH1 TRP 485 HE3 0.06 0.12 0.02 -0.04 7.59 7.75 2gjxH1 TRP 485 HZ2 0.30 -0.09 -0.24 -0.04 7.44 7.37 2gjxH1 TRP 485 HZ3 0.09 0.04 0.01 -0.04 7.13 7.24 2gjxH1 TRP 485 HH2 0.21 0.03 -0.04 -0.04 7.19 7.35 2gjxH1 SER 486 H 0.24 0.33 0.21 -0.55 8.46 8.70 2gjxH1 SER 486 HA 0.15 0.06 0.40 -0.75 4.49 4.34 2gjxH1 SER 486 HB2 0.07 0.20 0.15 -0.04 3.95 4.32 2gjxH1 SER 486 HB3 0.14 -0.14 0.19 -0.04 3.93 4.09 2gjxH1 ASN 487 H 0.04 0.10 0.14 -0.55 8.53 8.27 2gjxH1 ASN 487 HA -0.08 0.12 0.45 -0.75 4.76 4.50 2gjxH1 ASN 487 HB2 -0.03 0.10 0.20 -0.04 2.88 3.11 2gjxH1 ASN 487 HB3 0.05 -0.09 0.09 -0.04 2.79 2.80 2gjxH1 ASN 487 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 2gjxH1 ASN 487 HD22 0.01 0.12 0.10 -0.04 7.74 7.93 2gjxH1 LYS 488 H -0.01 0.10 0.18 -0.55 8.42 8.13 2gjxH1 LYS 488 HA 0.05 0.24 0.42 -0.75 4.32 4.28 2gjxH1 LYS 488 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 2gjxH1 LYS 488 HB3 0.02 -0.09 0.11 -0.04 1.79 1.79 2gjxH1 LYS 488 HG2 0.07 0.07 0.05 -0.04 1.46 1.60 2gjxH1 LYS 488 HG3 0.05 -0.03 -0.00 -0.04 1.46 1.44 2gjxH1 LYS 488 HD2 0.04 0.04 -0.53 -0.04 1.69 1.20 2gjxH1 LYS 488 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 2gjxH1 LYS 488 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 2gjxH1 LYS 488 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 2gjxH1 LEU 489 H 0.03 0.02 -0.18 -0.55 8.37 7.69 2gjxH1 LEU 489 HA 0.04 0.11 0.37 -0.75 4.35 4.12 2gjxH1 LEU 489 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 2gjxH1 LEU 489 HB3 0.03 -0.02 0.07 -0.04 1.64 1.67 2gjxH1 LEU 489 HG 0.02 -0.04 0.01 -0.04 1.64 1.59 2gjxH1 LEU 489 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 2gjxH1 LEU 489 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2gjxH1 THR 490 H 0.06 0.31 -0.59 -0.55 8.28 7.51 2gjxH1 THR 490 HA 0.08 -0.07 0.58 -0.75 4.39 4.22 2gjxH1 THR 490 HB 0.10 0.27 0.14 -0.04 4.32 4.78 2gjxH1 THR 490 HG23 0.16 -0.02 -0.06 -0.04 1.22 1.26 2gjxH1 SER 491 H 0.11 0.05 0.19 -0.55 8.46 8.26 2gjxH1 SER 491 HA 0.22 0.21 0.54 -0.75 4.49 4.70 2gjxH1 SER 491 HB2 0.09 -0.05 0.11 -0.04 3.95 4.06 2gjxH1 SER 491 HB3 0.02 0.26 -0.27 -0.04 3.93 3.90 2gjxH1 ASP 492 H 0.19 0.09 0.12 -0.55 8.40 8.25 2gjxH1 ASP 492 HA 0.14 0.10 0.67 -0.75 4.63 4.79 2gjxH1 ASP 492 HB2 0.05 0.11 0.16 -0.04 2.71 2.98 2gjxH1 ASP 492 HB3 0.17 0.00 0.18 -0.04 2.70 3.01 2gjxH1 LEU 493 H 0.14 0.22 0.22 -0.55 8.37 8.40 2gjxH1 LEU 493 HA 0.18 0.16 0.30 -0.75 4.35 4.23 2gjxH1 LEU 493 HB2 0.06 -0.03 0.18 -0.04 1.64 1.80 2gjxH1 LEU 493 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.62 2gjxH1 LEU 493 HG -0.06 -0.00 0.04 -0.04 1.64 1.58 2gjxH1 LEU 493 HD13 0.20 0.03 -0.00 -0.04 0.93 1.11 2gjxH1 LEU 493 HD23 -0.05 0.00 0.03 -0.04 0.89 0.83 2gjxH1 THR 494 H 0.12 0.09 -0.07 -0.55 8.28 7.87 2gjxH1 THR 494 HA 0.15 0.11 0.47 -0.75 4.39 4.36 2gjxH1 THR 494 HB 0.10 -0.03 0.09 -0.04 4.32 4.44 2gjxH1 THR 494 HG23 0.09 0.02 -0.06 -0.04 1.22 1.23 2gjxH1 PHE 495 H 0.23 0.04 -0.18 -0.55 8.34 7.88 2gjxH1 PHE 495 HA -0.04 0.06 0.34 -0.75 4.62 4.23 2gjxH1 PHE 495 HB2 -0.08 -0.06 0.09 -0.04 3.15 3.06 2gjxH1 PHE 495 HB3 -0.06 0.08 0.07 -0.04 3.06 3.10 2gjxH1 PHE 495 HD2 -0.24 -0.04 -0.02 -0.04 7.28 6.94 2gjxH1 PHE 495 HE2 -1.02 0.03 -0.01 -0.04 7.38 6.33 2gjxH1 PHE 495 HZ -2.40 0.06 -0.01 -0.04 7.32 4.93 2gjxH1 ALA 496 H 0.17 0.28 -0.50 -0.55 8.40 7.80 2gjxH1 ALA 496 HA 0.06 0.11 0.46 -0.75 4.34 4.21 2gjxH1 ALA 496 HB3 0.03 0.03 -0.00 -0.04 1.41 1.43 2gjxH1 TYR 497 H 0.32 0.55 0.01 -0.55 8.29 8.62 2gjxH1 TYR 497 HA -0.18 0.00 0.38 -0.75 4.56 4.00 2gjxH1 TYR 497 HB2 0.37 -0.01 0.12 -0.04 3.06 3.51 2gjxH1 TYR 497 HB3 0.12 0.09 0.22 -0.04 2.98 3.37 2gjxH1 TYR 497 HD2 0.12 0.02 -0.08 -0.04 7.15 7.17 2gjxH1 TYR 497 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 2gjxH1 GLU 498 H 0.07 0.48 -0.17 -0.55 8.60 8.44 2gjxH1 GLU 498 HA -0.22 -0.00 0.38 -0.75 4.29 3.69 2gjxH1 GLU 498 HB2 -0.11 0.12 0.07 -0.04 2.09 2.12 2gjxH1 GLU 498 HB3 -0.08 0.01 0.01 -0.04 1.99 1.89 2gjxH1 GLU 498 HG2 0.13 -0.05 0.02 -0.04 2.34 2.40 2gjxH1 GLU 498 HG3 0.18 0.15 0.06 -0.04 2.34 2.70 2gjxH1 ARG 499 H -0.21 0.32 -0.27 -0.55 8.46 7.75 2gjxH1 ARG 499 HA -0.09 0.11 0.56 -0.75 4.34 4.17 2gjxH1 ARG 499 HB2 0.01 0.02 0.13 -0.04 1.90 2.01 2gjxH1 ARG 499 HB3 0.12 0.21 -0.03 -0.04 1.80 2.06 2gjxH1 ARG 499 HG2 -0.23 0.02 -0.00 -0.04 1.67 1.42 2gjxH1 ARG 499 HG3 -0.58 -0.06 0.05 -0.04 1.67 1.04 2gjxH1 ARG 499 HD2 -0.09 0.29 0.04 -0.04 3.22 3.41 2gjxH1 ARG 499 HD3 -1.04 -0.13 0.01 -0.04 3.22 2.02 2gjxH1 LEU 500 H -0.32 0.61 -0.02 -0.55 8.37 8.10 2gjxH1 LEU 500 HA -0.80 0.10 0.45 -0.75 4.35 3.36 2gjxH1 LEU 500 HB2 -1.43 0.08 0.04 -0.04 1.64 0.29 2gjxH1 LEU 500 HB3 -0.93 -0.03 0.05 -0.04 1.64 0.69 2gjxH1 LEU 500 HG -0.89 -0.04 -0.13 -0.04 1.64 0.54 2gjxH1 LEU 500 HD13 -1.64 0.01 -0.01 -0.04 0.93 -0.76 2gjxH1 LEU 500 HD23 -1.35 0.01 -0.09 -0.04 0.89 -0.58 2gjxH1 SER 501 H -0.54 0.67 -0.08 -0.55 8.46 7.96 2gjxH1 SER 501 HA -0.39 0.02 0.54 -0.75 4.49 3.90 2gjxH1 SER 501 HB2 -0.39 -0.06 0.04 -0.04 3.95 3.50 2gjxH1 SER 501 HB3 -0.81 -0.05 0.09 -0.04 3.93 3.12 2gjxH1 HIS 502 H -0.15 0.35 -0.32 -0.55 8.41 7.75 2gjxH1 HIS 502 HA -0.18 -0.01 0.55 -0.75 4.63 4.24 2gjxH1 HIS 502 HB2 -0.14 0.01 0.17 -0.04 3.26 3.26 2gjxH1 HIS 502 HB3 -0.11 0.17 0.19 -0.04 3.20 3.40 2gjxH1 HIS 502 HD2 0.01 0.15 -0.12 -0.04 6.97 6.97 2gjxH1 HIS 502 HE1 -0.04 -0.05 0.02 -0.04 7.75 7.64 2gjxH1 PHE 503 H -0.03 0.37 -0.34 -0.55 8.34 7.78 2gjxH1 PHE 503 HA -0.20 0.10 0.48 -0.75 4.62 4.25 2gjxH1 PHE 503 HB2 -0.10 0.17 0.06 -0.04 3.15 3.24 2gjxH1 PHE 503 HB3 -0.45 0.02 0.15 -0.04 3.06 2.74 2gjxH1 PHE 503 HD2 -0.32 0.00 -0.03 -0.04 7.28 6.89 2gjxH1 PHE 503 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.13 2gjxH1 PHE 503 HZ -0.06 -0.00 -0.29 -0.04 7.32 6.93 2gjxH1 ARG 504 H -0.27 0.24 -0.44 -0.55 8.46 7.44 2gjxH1 ARG 504 HA -0.40 0.02 0.43 -0.75 4.34 3.64 2gjxH1 ARG 504 HB2 -0.32 0.09 0.13 -0.04 1.90 1.76 2gjxH1 ARG 504 HB3 -0.27 0.10 0.16 -0.04 1.80 1.75 2gjxH1 ARG 504 HG2 -0.21 -0.04 -0.09 -0.04 1.67 1.28 2gjxH1 ARG 504 HG3 -0.20 0.04 -0.07 -0.04 1.67 1.40 2gjxH1 ARG 504 HD2 -0.17 -0.11 -0.14 -0.04 3.22 2.76 2gjxH1 ARG 504 HD3 -0.19 -0.01 -0.56 -0.04 3.22 2.42 2gjxH1 CYS 505 H -0.29 0.43 -0.16 -0.55 8.50 7.94 2gjxH1 CYS 505 HA -0.20 0.02 0.47 -0.75 4.58 4.11 2gjxH1 CYS 505 HB2 -0.30 0.17 0.17 -0.04 2.97 2.96 2gjxH1 CYS 505 HB3 -0.22 -0.06 0.06 -0.04 2.97 2.71 2gjxH1 GLU 506 H -0.37 0.33 -0.39 -0.55 8.60 7.62 2gjxH1 GLU 506 HA -0.26 0.04 0.49 -0.75 4.29 3.81 2gjxH1 GLU 506 HB2 -0.31 0.06 0.13 -0.04 2.09 1.93 2gjxH1 GLU 506 HB3 -0.37 0.11 0.14 -0.04 1.99 1.83 2gjxH1 GLU 506 HG2 -0.12 0.06 -0.01 -0.04 2.34 2.23 2gjxH1 GLU 506 HG3 -0.33 -0.04 -0.20 -0.04 2.34 1.74 2gjxH1 LEU 507 H -0.52 0.41 -0.25 -0.55 8.37 7.47 2gjxH1 LEU 507 HA -0.48 0.06 0.42 -0.75 4.35 3.59 2gjxH1 LEU 507 HB2 -0.43 0.16 0.15 -0.04 1.64 1.49 2gjxH1 LEU 507 HB3 -0.37 -0.14 -0.03 -0.04 1.64 1.06 2gjxH1 LEU 507 HG -1.29 0.35 0.06 -0.04 1.64 0.72 2gjxH1 LEU 507 HD13 -0.47 -0.05 -0.08 -0.04 0.93 0.30 2gjxH1 LEU 507 HD23 -0.62 -0.01 -0.04 -0.04 0.89 0.18 2gjxH1 LEU 508 H -0.23 0.40 -0.21 -0.55 8.37 7.78 2gjxH1 LEU 508 HA -0.05 0.19 0.48 -0.75 4.35 4.22 2gjxH1 LEU 508 HB2 -0.12 0.08 0.16 -0.04 1.64 1.73 2gjxH1 LEU 508 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.54 2gjxH1 LEU 508 HG -0.00 -0.07 0.02 -0.04 1.64 1.56 2gjxH1 LEU 508 HD13 -0.17 0.13 0.03 -0.04 0.93 0.89 2gjxH1 LEU 508 HD23 -0.02 -0.04 -0.03 -0.04 0.89 0.76 2gjxH1 ARG 509 H -0.16 0.41 -0.21 -0.55 8.46 7.95 2gjxH1 ARG 509 HA -0.06 0.01 0.42 -0.75 4.34 3.95 2gjxH1 ARG 509 HB2 -0.12 0.01 0.17 -0.04 1.90 1.92 2gjxH1 ARG 509 HB3 -0.15 0.17 0.12 -0.04 1.80 1.90 2gjxH1 ARG 509 HG2 -0.07 0.03 0.03 -0.04 1.67 1.62 2gjxH1 ARG 509 HG3 -0.06 -0.09 0.08 -0.04 1.67 1.55 2gjxH1 ARG 509 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 2gjxH1 ARG 509 HD3 -0.09 -0.08 0.03 -0.04 3.22 3.04 2gjxH1 ARG 510 H -0.19 0.30 -0.46 -0.55 8.46 7.56 2gjxH1 ARG 510 HA -0.12 0.11 0.58 -0.75 4.34 4.16 2gjxH1 ARG 510 HB2 -0.33 0.04 0.11 -0.04 1.90 1.68 2gjxH1 ARG 510 HB3 -0.24 -0.10 0.11 -0.04 1.80 1.53 2gjxH1 ARG 510 HG2 -0.25 -0.01 0.01 -0.04 1.67 1.37 2gjxH1 ARG 510 HG3 -0.29 0.18 0.02 -0.04 1.67 1.53 2gjxH1 ARG 510 HD2 -0.79 -0.04 -0.08 -0.04 3.22 2.27 2gjxH1 ARG 510 HD3 -1.01 -0.07 -0.03 -0.04 3.22 2.07 2gjxH1 GLY 511 H -0.04 0.42 -0.57 -0.55 8.43 7.70 2gjxH1 GLY 511 HA2 0.09 0.02 0.24 -0.51 4.01 3.85 2gjxH1 GLY 511 HA3 0.03 0.06 0.60 -0.51 4.01 4.19 2gjxH1 VAL 512 H -0.08 0.65 -0.01 -0.55 8.24 8.25 2gjxH1 VAL 512 HA -0.05 0.01 0.53 -0.75 4.13 3.87 2gjxH1 VAL 512 HB -0.21 0.01 -0.10 -0.04 2.12 1.78 2gjxH1 VAL 512 HG13 -0.19 -0.04 -0.25 -0.04 0.97 0.45 2gjxH1 VAL 512 HG23 -0.12 0.02 -0.10 -0.04 0.95 0.71 2gjxH1 GLN 513 H -0.14 0.11 0.02 -0.55 8.47 7.91 2gjxH1 GLN 513 HA -0.99 0.15 0.39 -0.75 4.36 3.15 2gjxH1 GLN 513 HB2 -0.57 0.05 0.03 -0.04 2.15 1.63 2gjxH1 GLN 513 HB3 -0.23 -0.11 0.09 -0.04 2.02 1.73 2gjxH1 GLN 513 HG2 -0.34 -0.01 0.01 -0.04 2.40 2.01 2gjxH1 GLN 513 HG3 -1.09 0.03 -0.06 -0.04 2.39 1.23 2gjxH1 GLN 513 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2gjxH1 GLN 513 HE22 -0.08 -0.00 -0.01 -0.04 7.69 7.55 2gjxH1 ALA 514 H -0.21 0.51 -0.41 -0.55 8.40 7.74 2gjxH1 ALA 514 HA -0.02 0.14 0.43 -0.75 4.34 4.13 2gjxH1 ALA 514 HB3 -0.10 -0.01 -0.19 -0.04 1.41 1.07 2gjxH1 GLN 515 H -0.05 0.48 0.31 -0.55 8.47 8.67 2gjxH1 GLN 515 HA -0.08 0.02 0.44 -0.75 4.36 4.00 2gjxH1 GLN 515 HB2 -0.03 -0.07 0.12 -0.04 2.15 2.12 2gjxH1 GLN 515 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.02 2gjxH1 GLN 515 HG2 -0.03 0.27 0.20 -0.04 2.40 2.80 2gjxH1 GLN 515 HG3 -0.02 0.05 -0.17 -0.04 2.39 2.20 2gjxH1 GLN 515 HE21 0.03 -0.09 -0.01 -0.04 6.97 6.86 2gjxH1 GLN 515 HE22 0.03 -0.09 -0.07 -0.04 7.69 7.52 2gjxH1 PRO 516 HA -0.07 0.06 0.39 -0.51 4.44 4.31 2gjxH1 PRO 516 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 2gjxH1 PRO 516 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2gjxH1 PRO 516 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.96 2gjxH1 PRO 516 HG3 0.00 0.00 0.02 -0.04 2.03 2.01 2gjxH1 PRO 516 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 2gjxH1 PRO 516 HD3 -0.03 0.14 0.15 -0.04 3.65 3.87 2gjxH1 LEU 517 H -0.07 0.11 0.13 -0.55 8.37 7.99 2gjxH1 LEU 517 HA -0.00 0.15 0.72 -0.75 4.35 4.47 2gjxH1 LEU 517 HB2 -0.14 0.01 0.11 -0.04 1.64 1.58 2gjxH1 LEU 517 HB3 0.18 -0.03 -0.11 -0.04 1.64 1.64 2gjxH1 LEU 517 HG -0.36 -0.08 -0.00 -0.04 1.64 1.16 2gjxH1 LEU 517 HD13 -0.44 0.04 -0.11 -0.04 0.93 0.38 2gjxH1 LEU 517 HD23 -0.64 -0.00 -0.10 -0.04 0.89 0.11 2gjxH1 ASN 518 H 0.06 0.25 0.03 -0.55 8.53 8.33 2gjxH1 ASN 518 HA 0.05 0.08 0.42 -0.75 4.76 4.56 2gjxH1 ASN 518 HB2 0.20 0.04 -0.41 -0.04 2.88 2.67 2gjxH1 ASN 518 HB3 0.17 0.12 -0.05 -0.04 2.79 2.98 2gjxH1 ASN 518 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.98 2gjxH1 ASN 518 HD22 -0.06 0.03 0.00 -0.04 7.74 7.68 2gjxH1 VAL 519 H 0.06 0.08 0.12 -0.55 8.24 7.95 2gjxH1 VAL 519 HA 0.06 0.10 0.41 -0.75 4.13 3.94 2gjxH1 VAL 519 HB 0.05 -0.02 0.13 -0.04 2.12 2.23 2gjxH1 VAL 519 HG13 0.06 -0.00 -0.03 -0.04 0.97 0.96 2gjxH1 VAL 519 HG23 0.06 0.02 0.05 -0.04 0.95 1.03 2gjxH1 GLY 520 H 0.10 0.25 0.23 -0.55 8.43 8.46 2gjxH1 GLY 520 HA2 0.22 -0.00 0.25 -0.51 4.01 3.97 2gjxH1 GLY 520 HA3 0.10 0.16 0.77 -0.51 4.01 4.53 2gjxH1 PHE 521 H -0.05 0.35 0.20 -0.55 8.34 8.29 2gjxH1 PHE 521 HA -0.01 0.08 0.49 -0.75 4.62 4.42 2gjxH1 PHE 521 HB2 -0.01 0.05 0.03 -0.04 3.15 3.18 2gjxH1 PHE 521 HB3 -0.00 0.12 -0.30 -0.04 3.06 2.84 2gjxH1 PHE 521 HD2 -0.00 -0.00 -0.37 -0.04 7.28 6.86 2gjxH1 PHE 521 HE2 0.00 -0.00 -0.11 -0.04 7.38 7.23 2gjxH1 PHE 521 HZ 0.00 0.00 -0.07 -0.04 7.32 7.22 2gjxH1 CYS 522 H 0.08 0.25 0.09 -0.55 8.50 8.37 2gjxH1 CYS 522 HA -0.32 0.17 0.79 -0.75 4.58 4.47 2gjxH1 CYS 522 HB2 -0.04 0.08 -0.06 -0.04 2.97 2.91 2gjxH1 CYS 522 HB3 -0.12 0.06 0.08 -0.04 2.97 2.96 2gjxH1 GLU 523 H -0.12 0.20 0.07 -0.55 8.60 8.20 2gjxH1 GLU 523 HA 0.24 0.00 0.32 -0.75 4.29 4.09 2gjxH1 GLU 523 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 2gjxH1 GLU 523 HB3 0.05 0.04 0.02 -0.04 1.99 2.05 2gjxH1 GLU 523 HG2 0.05 -0.03 0.06 -0.04 2.34 2.37 2gjxH1 GLU 523 HG3 0.04 0.05 0.03 -0.04 2.34 2.43 2gjxH1 GLN 524 H -0.01 0.06 -0.64 -0.55 8.47 7.34 2gjxH1 GLN 524 HA 0.02 0.08 0.87 -0.75 4.36 4.58 2gjxH1 GLN 524 HB2 -0.01 -0.02 -0.10 -0.04 2.15 1.99 2gjxH1 GLN 524 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.02 2gjxH1 GLN 524 HG2 -0.02 0.20 -0.19 -0.04 2.40 2.36 2gjxH1 GLN 524 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.27 2gjxH1 GLN 524 HE21 -0.03 0.05 0.02 -0.04 6.97 6.97 2gjxH1 GLN 524 HE22 -0.03 0.05 -0.03 -0.04 7.69 7.64 2gjxH1 GLU 525 H 0.03 0.07 0.05 -0.55 8.60 8.20 2gjxH1 GLU 525 HA 0.05 0.07 0.47 -0.75 4.29 4.13 2gjxH1 GLU 525 HB2 0.04 -0.00 0.04 -0.04 2.09 2.12 2gjxH1 GLU 525 HB3 0.07 -0.06 0.17 -0.04 1.99 2.13 2gjxH1 GLU 525 HG2 0.07 0.07 0.03 -0.04 2.34 2.48 2gjxH1 GLU 525 HG3 0.06 -0.02 0.05 -0.04 2.34 2.38 2gjxH1 PHE 526 H 0.17 0.08 0.14 -0.55 8.34 8.17 2gjxH1 PHE 526 HA -0.03 0.24 0.74 -0.75 4.62 4.81 2gjxH1 PHE 526 HB2 -0.05 0.10 -0.01 -0.04 3.15 3.16 2gjxH1 PHE 526 HB3 -0.03 -0.06 0.07 -0.04 3.06 3.00 2gjxH1 PHE 526 HD2 -0.03 0.03 -0.22 -0.04 7.28 7.02 2gjxH1 PHE 526 HE2 -0.02 0.06 -0.18 -0.04 7.38 7.20 2gjxH1 PHE 526 HZ -0.01 -0.05 -0.12 -0.04 7.32 7.10 2gjxH1 GLU 527 H -0.76 0.34 0.15 -0.55 8.60 7.78 2gjxH1 GLU 527 HA -0.33 0.09 0.69 -0.75 4.29 3.98 2gjxH1 GLU 527 HB2 -0.20 0.05 -0.05 -0.04 2.09 1.85 2gjxH1 GLU 527 HB3 -0.17 -0.06 -0.05 -0.04 1.99 1.66 2gjxH1 GLU 527 HG2 -0.08 -0.00 0.03 -0.04 2.34 2.25 2gjxH1 GLU 527 HG3 -0.08 0.05 -0.51 -0.04 2.34 1.76 2gjxH1 GLN 528 H -0.21 0.19 0.03 -0.55 8.47 7.93 2gjxH1 GLN 528 HA -0.18 0.20 0.35 -0.75 4.36 3.97 2gjxH1 GLN 528 HB2 -0.05 -0.02 -0.08 -0.04 2.15 1.95 2gjxH1 GLN 528 HB3 -0.02 -0.02 0.06 -0.04 2.02 1.99 2gjxH1 GLN 528 HG2 -0.11 0.03 0.12 -0.04 2.40 2.39 2gjxH1 GLN 528 HG3 -0.40 0.12 -0.18 -0.04 2.39 1.89 2gjxH1 GLN 528 HE21 0.14 -0.05 0.00 -0.04 6.97 7.02 2gjxH1 GLN 528 HE22 0.12 0.12 0.02 -0.04 7.69 7.90