============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TRP 16 1.040 26.562 41.863 3.820 -99.200 -91.000 TRP6 16 1.020 25.910 40.444 2.025 -99.200 -91.000 TYR 29 0.840 27.984 36.928 -24.570 -99.200 -91.000 PHE 32 1.000 14.852 32.097 -23.003 -99.200 -91.000 TRP 45 1.040 6.994 24.118 -13.879 -99.200 -91.000 TRP6 45 1.020 8.884 24.449 -12.488 -99.200 -91.000 TRP 56 1.040 13.401 5.700 -19.482 -99.200 -91.000 TRP6 56 1.020 14.141 7.624 -18.288 -99.200 -91.000 PHE 81 1.000 19.412 -1.997 -31.888 -99.200 -91.000 TYR 89 0.840 17.386 3.097 -22.228 -99.200 -91.000 PHE 96 1.000 20.543 13.417 -40.439 -99.200 -91.000 PHE 104 1.000 20.206 2.919 -47.025 -99.200 -91.000 PHE 106 1.000 23.443 -0.076 -36.190 -99.200 -91.000 PHE 137 1.000 8.783 7.025 -45.011 -99.200 -91.000 HIS 149 0.900 13.495 13.431 -34.464 -99.200 -91.000 PHE 150 1.000 8.290 15.330 -40.151 -99.200 -91.000 TYR 151 0.840 16.814 18.020 -38.160 -99.200 -91.000 PHE 163 1.000 16.702 27.562 -42.433 -99.200 -91.000 TYR 188 0.840 8.806 2.227 -48.912 -99.200 -91.000 TRP 193 1.040 5.883 3.370 -42.767 -99.200 -91.000 TRP6 193 1.020 8.238 3.292 -42.781 -99.200 -91.000 PHE 195 1.000 4.922 9.502 -40.223 -99.200 -91.000 TYR 197 0.840 8.351 19.709 -36.715 -99.200 -91.000 TYR 202 0.840 10.469 24.369 -27.204 -99.200 -91.000 TYR 209 0.840 7.304 29.912 -36.621 -99.200 -91.000 PHE 231 1.000 3.456 17.883 -32.719 -99.200 -91.000 TYR 245 0.840 13.180 22.208 -21.875 -99.200 -91.000 TRP 251 1.040 1.814 28.941 -23.413 -99.200 -91.000 TRP6 251 1.020 1.900 28.624 -25.751 -99.200 -91.000 HIS 267 0.900 17.454 15.779 -28.495 -99.200 -91.000 HIS 269 0.900 22.053 18.496 -27.186 -99.200 -91.000 PHE 283 1.000 8.060 12.247 -16.533 -99.200 -91.000 PHE 295 1.000 27.566 6.206 -17.459 -99.200 -91.000 PHE 314 1.000 17.556 1.801 -7.207 -99.200 -91.000 PHE 324 1.000 19.646 2.937 -15.245 -99.200 -91.000 TYR 336 0.840 33.875 -1.640 -28.184 -99.200 -91.000 HIS 343 0.900 35.156 14.258 -14.077 -99.200 -91.000 HIS 346 0.900 28.138 11.169 -15.812 -99.200 -91.000 TYR 348 0.840 22.597 8.107 -9.486 -99.200 -91.000 TYR 354 0.840 28.200 4.479 -5.948 -99.200 -91.000 PHE 357 1.000 39.153 10.171 -1.083 -99.200 -91.000 HIS 361 0.900 31.684 13.203 4.813 -99.200 -91.000 TRP 388 1.040 21.482 3.263 1.306 -99.200 -91.000 TRP6 388 1.020 23.113 1.637 1.804 -99.200 -91.000 TYR 392 0.840 28.223 12.182 5.458 -99.200 -91.000 TYR 404 0.840 32.045 3.126 2.481 -99.200 -91.000 TYR 417 0.840 53.714 4.294 -6.603 -99.200 -91.000 HIS 423 0.900 55.882 -4.155 1.367 -99.200 -91.000 PHE 435 1.000 45.757 -3.562 3.869 -99.200 -91.000 TRP 448 1.040 55.013 -5.670 5.165 -99.200 -91.000 TRP6 448 1.020 54.159 -6.897 3.322 -99.200 -91.000 PHE 451 1.000 48.658 -7.526 2.013 -99.200 -91.000 TYR 455 0.840 44.474 -9.579 3.332 -99.200 -91.000 HIS 468 0.900 52.074 -36.916 -3.409 -99.200 -91.000 PHE 505 1.000 44.251 -26.512 0.574 -99.200 -91.000 HIS 507 0.900 35.776 -29.659 -4.776 -99.200 -91.000 PHE 514 1.000 38.498 -24.645 8.427 -99.200 -91.000 TYR 521 0.840 44.003 -18.213 -9.695 -99.200 -91.000 TYR 522 0.840 41.842 -11.353 -10.420 -99.200 -91.000 HIS 524 0.900 51.635 -10.231 -8.963 -99.200 -91.000 TYR 537 0.840 47.242 -11.057 -5.151 -99.200 -91.000 TRP 552 1.040 39.467 -10.061 -2.241 -99.200 -91.000 TRP6 552 1.020 40.154 -10.765 -4.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpsB1 THR 18 HA -0.00 -0.06 0.16 -0.75 4.39 3.73 3hpsB1 ILE 19 H -0.00 0.08 0.07 -0.55 8.25 7.85 3hpsB1 ILE 19 HA 0.00 0.10 0.59 -0.75 4.18 4.11 3hpsB1 ILE 19 HB -0.00 -0.02 0.12 -0.04 1.89 1.94 3hpsB1 ILE 19 HG12 -0.00 0.03 -0.03 -0.04 1.49 1.45 3hpsB1 ILE 19 HG13 -0.00 -0.05 -0.04 -0.04 1.21 1.07 3hpsB1 ILE 19 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3hpsB1 ILE 19 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.84 3hpsB1 VAL 20 H 0.00 0.17 0.15 -0.55 8.24 8.02 3hpsB1 VAL 20 HA 0.00 0.12 0.85 -0.75 4.13 4.35 3hpsB1 LYS 21 H 0.00 0.12 0.06 -0.55 8.42 8.05 3hpsB1 LYS 21 HA 0.00 0.04 0.37 -0.75 4.32 3.98 3hpsB1 LYS 21 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 3hpsB1 LYS 21 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 3hpsB1 LYS 21 HG2 0.00 0.21 -0.03 -0.04 1.46 1.61 3hpsB1 LYS 21 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 3hpsB1 LYS 21 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 3hpsB1 LYS 21 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 3hpsB1 LYS 21 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3hpsB1 LYS 21 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3hpsB1 PRO 22 HA 0.00 -0.05 0.58 -0.51 4.44 4.46 3hpsB1 PRO 22 HB2 0.00 0.04 -0.06 -0.04 2.28 2.22 3hpsB1 PRO 22 HB3 0.00 0.00 -0.28 -0.04 2.02 1.71 3hpsB1 PRO 22 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 3hpsB1 PRO 22 HG3 0.00 -0.06 0.15 -0.04 2.03 2.08 3hpsB1 PRO 22 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 3hpsB1 PRO 22 HD3 0.00 0.13 0.22 -0.04 3.65 3.95 3hpsB1 ALA 23 H 0.00 0.04 0.22 -0.55 8.40 8.11 3hpsB1 ALA 23 HA -0.00 0.20 0.82 -0.75 4.34 4.60 3hpsB1 ALA 23 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.32 3hpsB1 GLY 24 H -0.00 0.43 0.14 -0.55 8.43 8.44 3hpsB1 GLY 24 HA2 -0.00 0.07 0.50 -0.51 4.01 4.06 3hpsB1 GLY 24 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 3hpsB1 PRO 25 HA -0.01 0.14 0.44 -0.51 4.44 4.50 3hpsB1 PRO 25 HB2 -0.01 0.18 0.04 -0.04 2.28 2.44 3hpsB1 PRO 25 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.10 3hpsB1 PRO 25 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 3hpsB1 PRO 25 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 3hpsB1 PRO 25 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 3hpsB1 PRO 25 HD3 -0.01 0.14 0.20 -0.04 3.65 3.95 3hpsB1 PRO 26 HA -0.03 0.07 0.59 -0.51 4.44 4.56 3hpsB1 PRO 26 HB2 -0.05 0.03 0.05 -0.04 2.28 2.27 3hpsB1 PRO 26 HB3 -0.04 0.23 0.14 -0.04 2.02 2.31 3hpsB1 PRO 26 HG2 -0.03 -0.04 -0.01 -0.04 2.03 1.91 3hpsB1 PRO 26 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 3hpsB1 PRO 26 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 3hpsB1 PRO 26 HD3 -0.02 0.21 0.16 -0.04 3.65 3.96 3hpsB1 ARG 27 H -0.04 0.09 0.10 -0.55 8.46 8.06 3hpsB1 ARG 27 HA -0.02 0.00 0.42 -0.75 4.34 3.98 3hpsB1 ARG 27 HB2 -0.05 0.00 -0.09 -0.04 1.90 1.72 3hpsB1 ARG 27 HB3 -0.03 0.00 0.02 -0.04 1.80 1.75 3hpsB1 ARG 27 HG2 -0.02 0.00 0.01 -0.04 1.67 1.62 3hpsB1 ARG 27 HG3 -0.03 0.00 0.06 -0.04 1.67 1.66 3hpsB1 ARG 27 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.14 3hpsB1 ARG 27 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3hpsB1 VAL 28 H -0.02 0.14 0.14 -0.55 8.24 7.95 3hpsB1 VAL 28 HA -0.03 0.10 0.58 -0.75 4.13 4.03 3hpsB1 VAL 28 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 3hpsB1 VAL 28 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 3hpsB1 VAL 28 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 3hpsB1 GLY 29 H -0.05 0.18 0.17 -0.55 8.43 8.18 3hpsB1 GLY 29 HA2 -0.06 -0.00 0.28 -0.51 4.01 3.72 3hpsB1 GLY 29 HA3 -0.05 0.11 0.59 -0.51 4.01 4.15 3hpsB1 GLN 30 H -0.08 0.41 -0.29 -0.55 8.47 7.96 3hpsB1 GLN 30 HA -0.16 0.05 0.44 -0.75 4.36 3.93 3hpsB1 GLN 30 HB2 -0.09 -0.18 0.07 -0.04 2.15 1.92 3hpsB1 GLN 30 HB3 -0.11 0.05 0.08 -0.04 2.02 2.00 3hpsB1 GLN 30 HG2 -0.19 0.28 -0.05 -0.04 2.40 2.41 3hpsB1 GLN 30 HG3 -0.15 -0.08 0.07 -0.04 2.39 2.19 3hpsB1 GLN 30 HE21 -0.04 0.30 -0.01 -0.04 6.97 7.18 3hpsB1 GLN 30 HE22 -0.08 0.54 0.07 -0.04 7.69 8.18 3hpsB1 PRO 31 HA -0.38 0.07 0.35 -0.51 4.44 3.97 3hpsB1 PRO 31 HB2 -2.33 -0.14 -0.02 -0.04 2.28 -0.25 3hpsB1 PRO 31 HB3 -0.95 0.04 0.12 -0.04 2.02 1.19 3hpsB1 PRO 31 HG2 -1.64 0.01 0.07 -0.04 2.03 0.43 3hpsB1 PRO 31 HG3 -0.58 0.07 0.10 -0.04 2.03 1.57 3hpsB1 PRO 31 HD2 -0.42 0.06 0.22 -0.04 3.68 3.50 3hpsB1 PRO 31 HD3 -0.29 0.21 0.26 -0.04 3.65 3.80 3hpsB1 SER 32 H -0.29 0.11 0.17 -0.55 8.46 7.91 3hpsB1 SER 32 HA -0.13 0.20 0.34 -0.75 4.49 4.15 3hpsB1 SER 32 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 3hpsB1 SER 32 HB3 -0.06 0.02 0.11 -0.04 3.93 3.96 3hpsB1 TRP 33 H -0.57 -0.00 -0.28 -0.55 7.97 6.57 3hpsB1 TRP 33 HA 0.00 0.15 0.48 -0.75 4.62 4.50 3hpsB1 TRP 33 HB2 0.00 0.03 0.11 -0.04 3.23 3.33 3hpsB1 TRP 33 HB3 0.00 -0.01 0.05 -0.04 3.23 3.24 3hpsB1 TRP 33 HD1 0.00 -0.00 0.01 -0.04 7.22 7.19 3hpsB1 TRP 33 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 3hpsB1 TRP 33 HE3 0.00 0.04 -0.41 -0.04 7.59 7.19 3hpsB1 TRP 33 HZ2 0.00 0.00 0.01 -0.04 7.44 7.41 3hpsB1 TRP 33 HZ3 0.00 -0.01 -0.05 -0.04 7.13 7.04 3hpsB1 TRP 33 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 3hpsB1 ASN 34 H -0.29 0.43 -0.56 -0.55 8.53 7.56 3hpsB1 ASN 34 HA 0.14 0.15 0.84 -0.75 4.76 5.14 3hpsB1 ASN 34 HB2 -0.19 -0.06 -0.00 -0.04 2.88 2.59 3hpsB1 ASN 34 HB3 -0.29 0.14 0.16 -0.04 2.79 2.76 3hpsB1 ASN 34 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.97 3hpsB1 ASN 34 HD22 -0.06 -0.01 0.02 -0.04 7.74 7.66 3hpsB1 PRO 35 HA -0.01 0.22 0.60 -0.51 4.44 4.73 3hpsB1 PRO 35 HB2 0.02 -0.00 0.11 -0.04 2.28 2.36 3hpsB1 PRO 35 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 3hpsB1 PRO 35 HG2 0.04 -0.01 -0.02 -0.04 2.03 2.00 3hpsB1 PRO 35 HG3 0.05 0.03 -0.01 -0.04 2.03 2.06 3hpsB1 PRO 35 HD2 0.07 0.03 0.12 -0.04 3.68 3.86 3hpsB1 PRO 35 HD3 0.10 0.32 -0.14 -0.04 3.65 3.89 3hpsB1 GLN 36 H 0.00 -0.00 -0.44 -0.55 8.47 7.48 3hpsB1 GLN 36 HA 0.01 0.06 0.44 -0.75 4.36 4.11 3hpsB1 GLN 36 HB2 -0.00 -0.03 -0.02 -0.04 2.15 2.06 3hpsB1 GLN 36 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 3hpsB1 GLN 36 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 3hpsB1 GLN 36 HG3 0.03 -0.04 -0.01 -0.04 2.39 2.33 3hpsB1 GLN 36 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 3hpsB1 GLN 36 HE22 0.04 0.01 -0.00 -0.04 7.69 7.70 3hpsB1 ARG 37 H 0.00 0.13 0.12 -0.55 8.46 8.16 3hpsB1 ARG 37 HA -0.01 0.19 0.70 -0.75 4.34 4.47 3hpsB1 ARG 37 HB2 -0.00 0.03 -0.26 -0.04 1.90 1.63 3hpsB1 ARG 37 HB3 -0.00 0.17 -0.26 -0.04 1.80 1.66 3hpsB1 ARG 37 HG2 -0.00 0.05 -0.44 -0.04 1.67 1.23 3hpsB1 ARG 37 HG3 -0.00 -0.01 -0.07 -0.04 1.67 1.55 3hpsB1 ARG 37 HD2 -0.01 0.11 -0.09 -0.04 3.22 3.19 3hpsB1 ARG 37 HD3 -0.01 -0.05 -0.12 -0.04 3.22 3.01 3hpsB1 ALA 38 H -0.01 0.46 -0.23 -0.55 8.40 8.07 3hpsB1 ALA 38 HA -0.00 -0.06 0.35 -0.75 4.34 3.88 3hpsB1 ALA 38 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3hpsB1 SER 39 H 0.00 0.06 0.23 -0.55 8.46 8.21 3hpsB1 SER 39 HA 0.00 0.12 0.77 -0.75 4.49 4.63 3hpsB1 SER 39 HB2 0.01 0.02 0.22 -0.04 3.95 4.15 3hpsB1 SER 39 HB3 0.00 0.09 0.20 -0.04 3.93 4.18 3hpsB1 SER 40 H 0.01 0.20 0.13 -0.55 8.46 8.25 3hpsB1 SER 40 HA 0.01 0.24 0.90 -0.75 4.49 4.89 3hpsB1 SER 40 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 3hpsB1 SER 40 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 3hpsB1 MET 41 H 0.01 -0.02 -0.18 -0.55 8.47 7.73 3hpsB1 MET 41 HA 0.03 0.17 0.61 -0.75 4.52 4.58 3hpsB1 MET 41 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 3hpsB1 MET 41 HB3 0.02 0.04 -0.02 -0.04 2.03 2.03 3hpsB1 MET 41 HG2 0.01 0.07 0.04 -0.04 2.63 2.71 3hpsB1 MET 41 HG3 0.01 -0.07 0.08 -0.04 2.56 2.53 3hpsB1 MET 41 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06 3hpsB1 PRO 42 HA 0.05 0.11 0.41 -0.51 4.44 4.49 3hpsB1 PRO 42 HB2 0.05 -0.03 0.19 -0.04 2.28 2.45 3hpsB1 PRO 42 HB3 0.04 0.10 0.11 -0.04 2.02 2.21 3hpsB1 PRO 42 HG2 0.16 0.02 0.09 -0.04 2.03 2.26 3hpsB1 PRO 42 HG3 0.06 0.08 0.10 -0.04 2.03 2.24 3hpsB1 PRO 42 HD2 0.07 0.07 0.13 -0.04 3.68 3.91 3hpsB1 PRO 42 HD3 0.04 0.22 0.25 -0.04 3.65 4.12 3hpsB1 VAL 43 H 0.07 0.62 0.16 -0.55 8.24 8.54 3hpsB1 VAL 43 HA 0.21 0.00 0.24 -0.75 4.13 3.83 3hpsB1 VAL 43 HB 0.07 0.00 0.01 -0.04 2.12 2.16 3hpsB1 VAL 43 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.95 3hpsB1 VAL 43 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 3hpsB1 ASN 44 H 0.04 0.10 -0.23 -0.55 8.53 7.90 3hpsB1 ASN 44 HA 0.01 0.11 0.41 -0.75 4.76 4.53 3hpsB1 ASN 44 HB2 -0.02 0.04 0.04 -0.04 2.88 2.90 3hpsB1 ASN 44 HB3 0.00 -0.01 0.07 -0.04 2.79 2.82 3hpsB1 ASN 44 HD21 -0.02 0.00 -0.10 -0.04 7.03 6.88 3hpsB1 ASN 44 HD22 -0.03 0.02 -0.18 -0.04 7.74 7.50 3hpsB1 ARG 45 H -0.04 0.41 -0.47 -0.55 8.46 7.80 3hpsB1 ARG 45 HA -0.22 0.12 0.62 -0.75 4.34 4.12 3hpsB1 ARG 45 HB2 -0.73 0.05 0.02 -0.04 1.90 1.19 3hpsB1 ARG 45 HB3 -0.47 -0.04 0.13 -0.04 1.80 1.38 3hpsB1 ARG 45 HG2 -0.11 -0.02 -0.05 -0.04 1.67 1.45 3hpsB1 ARG 45 HG3 -0.06 0.01 0.02 -0.04 1.67 1.59 3hpsB1 ARG 45 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 3hpsB1 ARG 45 HD3 -0.03 0.01 0.03 -0.04 3.22 3.20 3hpsB1 TYR 46 H -0.02 0.50 -0.23 -0.55 8.29 7.99 3hpsB1 TYR 46 HA 0.01 0.09 0.78 -0.75 4.56 4.68 3hpsB1 TYR 46 HB2 0.01 0.01 0.04 -0.04 3.06 3.08 3hpsB1 TYR 46 HB3 0.02 -0.01 0.03 -0.04 2.98 2.97 3hpsB1 TYR 46 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 3hpsB1 TYR 46 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 3hpsB1 ARG 47 H 0.11 0.17 0.13 -0.55 8.46 8.32 3hpsB1 ARG 47 HA 0.05 0.24 0.91 -0.75 4.34 4.78 3hpsB1 ARG 47 HB2 0.01 -0.04 -0.08 -0.04 1.90 1.76 3hpsB1 ARG 47 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 3hpsB1 ARG 47 HG2 -0.01 0.08 -0.18 -0.04 1.67 1.52 3hpsB1 ARG 47 HG3 -0.02 -0.03 -0.31 -0.04 1.67 1.27 3hpsB1 ARG 47 HD2 -0.02 -0.02 -0.18 -0.04 3.22 2.96 3hpsB1 ARG 47 HD3 -0.03 0.01 -0.11 -0.04 3.22 3.06 3hpsB1 PRO 48 HA 0.09 0.10 0.54 -0.51 4.44 4.66 3hpsB1 PRO 48 HB2 0.04 -0.11 0.02 -0.04 2.28 2.19 3hpsB1 PRO 48 HB3 0.07 0.04 0.13 -0.04 2.02 2.22 3hpsB1 PRO 48 HG2 0.03 0.07 0.07 -0.04 2.03 2.17 3hpsB1 PRO 48 HG3 0.05 0.09 0.07 -0.04 2.03 2.19 3hpsB1 PRO 48 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 3hpsB1 PRO 48 HD3 0.04 0.23 0.18 -0.04 3.65 4.06 3hpsB1 PHE 49 H 0.22 0.16 0.20 -0.55 8.34 8.37 3hpsB1 PHE 49 HA 0.01 0.13 0.41 -0.75 4.62 4.42 3hpsB1 PHE 49 HB2 0.02 0.12 0.14 -0.04 3.15 3.39 3hpsB1 PHE 49 HB3 0.02 -0.05 0.16 -0.04 3.06 3.14 3hpsB1 PHE 49 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 3hpsB1 PHE 49 HE2 -0.02 0.11 0.01 -0.04 7.38 7.43 3hpsB1 PHE 49 HZ -0.06 0.10 0.02 -0.04 7.32 7.34 3hpsB1 ALA 50 H 0.11 0.06 -0.22 -0.55 8.40 7.81 3hpsB1 ALA 50 HA -0.10 0.21 -0.11 -0.75 4.34 3.59 3hpsB1 ALA 50 HB3 0.04 0.01 -0.02 -0.04 1.41 1.39 3hpsB1 GLU 51 H -0.04 0.15 -0.50 -0.55 8.60 7.67 3hpsB1 GLU 51 HA -0.07 0.15 0.57 -0.75 4.29 4.20 3hpsB1 GLU 51 HB2 -0.02 0.05 -0.01 -0.04 2.09 2.07 3hpsB1 GLU 51 HB3 -0.03 0.03 -0.08 -0.04 1.99 1.87 3hpsB1 GLU 51 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 3hpsB1 GLU 51 HG3 -0.01 -0.11 -0.14 -0.04 2.34 2.03 3hpsB1 GLU 52 H -0.11 0.36 -0.13 -0.55 8.60 8.18 3hpsB1 GLU 52 HA -0.07 0.06 0.53 -0.75 4.29 4.05 3hpsB1 GLU 52 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.02 3hpsB1 GLU 52 HB3 -0.12 -0.03 0.09 -0.04 1.99 1.89 3hpsB1 GLU 52 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 3hpsB1 GLU 52 HG3 -0.07 -0.02 -0.18 -0.04 2.34 2.04 3hpsB1 VAL 53 H -0.45 0.55 -0.16 -0.55 8.24 7.63 3hpsB1 VAL 53 HA -0.21 0.10 0.79 -0.75 4.13 4.05 3hpsB1 VAL 53 HB -1.12 -0.03 0.12 -0.04 2.12 1.04 3hpsB1 VAL 53 HG13 -0.16 0.01 -0.36 -0.04 0.97 0.42 3hpsB1 VAL 53 HG23 -0.29 0.02 -0.09 -0.04 0.95 0.55 3hpsB1 GLU 54 H -0.53 0.25 0.10 -0.55 8.60 7.88 3hpsB1 GLU 54 HA -0.14 0.24 0.58 -0.75 4.29 4.22 3hpsB1 GLU 54 HB2 -0.11 0.05 0.10 -0.04 2.09 2.08 3hpsB1 GLU 54 HB3 -0.14 0.04 -0.24 -0.04 1.99 1.62 3hpsB1 GLU 54 HG2 -0.15 -0.07 -0.18 -0.04 2.34 1.90 3hpsB1 GLU 54 HG3 -0.10 0.10 -0.58 -0.04 2.34 1.72 3hpsB1 PRO 55 HA 0.03 -0.03 0.66 -0.51 4.44 4.59 3hpsB1 PRO 55 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 3hpsB1 PRO 55 HB3 -0.00 0.00 0.12 -0.04 2.02 2.09 3hpsB1 PRO 55 HG2 -0.04 0.01 0.15 -0.04 2.03 2.10 3hpsB1 PRO 55 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 3hpsB1 PRO 55 HD2 -0.07 0.08 0.27 -0.04 3.68 3.92 3hpsB1 PRO 55 HD3 -0.06 0.27 0.17 -0.04 3.65 3.99 3hpsB1 ILE 56 H 0.08 0.15 0.13 -0.55 8.25 8.06 3hpsB1 ILE 56 HA -0.07 0.22 0.72 -0.75 4.18 4.30 3hpsB1 ILE 56 HB 0.10 -0.05 0.10 -0.04 1.89 2.00 3hpsB1 ILE 56 HG12 -0.03 0.02 -0.15 -0.04 1.49 1.28 3hpsB1 ILE 56 HG13 0.19 0.09 -0.19 -0.04 1.21 1.26 3hpsB1 ILE 56 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 3hpsB1 ILE 56 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 3hpsB1 LEU 58 HA 0.13 -0.05 0.24 -0.75 4.35 3.91 3hpsB1 LEU 58 HB2 0.19 -0.02 0.03 -0.04 1.64 1.80 3hpsB1 LEU 58 HB3 0.19 -0.01 0.10 -0.04 1.64 1.88 3hpsB1 LEU 58 HG 0.14 -0.07 -0.15 -0.04 1.64 1.52 3hpsB1 LEU 58 HD13 0.29 0.02 -0.04 -0.04 0.93 1.15 3hpsB1 LEU 58 HD23 0.27 0.04 0.05 -0.04 0.89 1.21 3hpsB1 ARG 59 H 0.06 0.13 0.11 -0.55 8.46 8.21 3hpsB1 ARG 59 HA 0.02 0.08 0.30 -0.75 4.34 3.99 3hpsB1 ASN 60 H 0.04 0.01 -0.27 -0.55 8.53 7.76 3hpsB1 ASN 60 HA -0.02 0.23 0.75 -0.75 4.76 4.97 3hpsB1 ASN 60 HB2 0.00 0.05 0.13 -0.04 2.88 3.02 3hpsB1 ASN 60 HB3 0.01 -0.05 0.02 -0.04 2.79 2.73 3hpsB1 ASN 60 HD21 0.04 0.01 -0.03 -0.04 7.03 7.00 3hpsB1 ASN 60 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 3hpsB1 ARG 61 H -0.01 0.44 -0.47 -0.55 8.46 7.87 3hpsB1 ARG 61 HA 0.04 -0.02 0.45 -0.75 4.34 4.05 3hpsB1 ARG 61 HB2 -0.30 -0.16 0.06 -0.04 1.90 1.46 3hpsB1 ARG 61 HB3 0.06 0.13 0.15 -0.04 1.80 2.09 3hpsB1 ARG 61 HG2 -0.14 0.15 0.03 -0.04 1.67 1.67 3hpsB1 ARG 61 HG3 -0.40 -0.04 -0.16 -0.04 1.67 1.03 3hpsB1 ARG 61 HD2 -0.34 -0.03 -0.03 -0.04 3.22 2.77 3hpsB1 ARG 61 HD3 -0.85 -0.08 -0.05 -0.04 3.22 2.20 3hpsB1 THR 62 H 0.01 0.05 0.21 -0.55 8.28 8.01 3hpsB1 THR 62 HA -0.12 0.24 0.95 -0.75 4.39 4.71 3hpsB1 THR 62 HB -0.02 -0.00 0.04 -0.04 4.32 4.30 3hpsB1 THR 62 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 3hpsB1 TRP 63 H -0.01 -0.03 0.09 -0.55 7.97 7.47 3hpsB1 TRP 63 HA -0.02 0.23 0.25 -0.75 4.62 4.33 3hpsB1 TRP 63 HB2 0.00 0.05 -0.13 -0.04 3.23 3.11 3hpsB1 TRP 63 HB3 0.00 0.03 -0.04 -0.04 3.23 3.18 3hpsB1 TRP 63 HD1 0.03 0.01 0.01 -0.04 7.22 7.22 3hpsB1 TRP 63 HE1 0.04 -0.01 -0.08 -0.04 10.20 10.10 3hpsB1 TRP 63 HE3 0.02 0.08 -0.40 -0.04 7.59 7.25 3hpsB1 TRP 63 HZ2 0.03 0.01 0.02 -0.04 7.44 7.46 3hpsB1 TRP 63 HZ3 0.03 0.01 -0.08 -0.04 7.13 7.05 3hpsB1 TRP 63 HH2 0.03 -0.09 -0.01 -0.04 7.19 7.07 3hpsB1 PRO 64 HA -0.15 0.06 0.36 -0.51 4.44 4.21 3hpsB1 PRO 64 HB2 -0.37 0.08 -0.11 -0.04 2.28 1.83 3hpsB1 PRO 64 HB3 -0.44 -0.02 0.03 -0.04 2.02 1.55 3hpsB1 PRO 64 HG2 -0.84 0.07 -0.08 -0.04 2.03 1.14 3hpsB1 PRO 64 HG3 -2.30 -0.04 -0.05 -0.04 2.03 -0.40 3hpsB1 PRO 64 HD2 -0.65 0.19 -0.50 -0.04 3.68 2.68 3hpsB1 PRO 64 HD3 -2.13 -0.06 -0.11 -0.04 3.65 1.32 3hpsB1 ASP 65 H -0.13 0.51 -0.46 -0.55 8.40 7.77 3hpsB1 ASP 65 HA -0.05 0.11 0.66 -0.75 4.63 4.60 3hpsB1 ASP 65 HB2 -0.07 0.14 0.06 -0.04 2.71 2.80 3hpsB1 ASP 65 HB3 -0.04 -0.05 0.12 -0.04 2.70 2.68 3hpsB1 ARG 66 H 0.03 0.38 -0.24 -0.55 8.46 8.08 3hpsB1 ARG 66 HA -0.00 0.10 0.81 -0.75 4.34 4.50 3hpsB1 VAL 67 H -0.00 0.18 0.11 -0.55 8.24 7.98 3hpsB1 VAL 67 HA 0.03 0.12 0.88 -0.75 4.13 4.41 3hpsB1 VAL 67 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 3hpsB1 VAL 67 HG13 0.03 0.05 -0.09 -0.04 0.97 0.92 3hpsB1 VAL 67 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 3hpsB1 ILE 68 H 0.02 0.10 0.06 -0.55 8.25 7.88 3hpsB1 ILE 68 HA -0.12 0.03 0.37 -0.75 4.18 3.71 3hpsB1 ILE 68 HB 0.09 -0.02 0.08 -0.04 1.89 2.00 3hpsB1 ILE 68 HG12 -0.24 0.04 -0.05 -0.04 1.49 1.20 3hpsB1 ILE 68 HG13 -0.00 -0.01 0.04 -0.04 1.21 1.20 3hpsB1 ILE 68 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.89 3hpsB1 ILE 68 HD13 0.26 0.02 0.03 -0.04 0.88 1.14 3hpsB1 ASP 69 H -0.05 0.09 0.18 -0.55 8.40 8.07 3hpsB1 ASP 69 HA 0.03 0.26 0.91 -0.75 4.63 5.09 3hpsB1 ASP 69 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 3hpsB1 ASP 69 HB3 -0.00 0.07 -0.07 -0.04 2.70 2.66 3hpsB1 ARG 70 H 0.07 0.18 0.08 -0.55 8.46 8.23 3hpsB1 ARG 70 HA 0.06 0.10 0.54 -0.75 4.34 4.29 3hpsB1 ALA 71 H 0.06 0.14 0.06 -0.55 8.40 8.11 3hpsB1 ALA 71 HA -0.04 0.02 0.53 -0.75 4.34 4.10 3hpsB1 ALA 71 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 3hpsB1 PRO 72 HA -0.47 0.20 0.59 -0.51 4.44 4.25 3hpsB1 PRO 72 HB2 -0.91 0.03 -0.14 -0.04 2.28 1.22 3hpsB1 PRO 72 HB3 -2.00 0.01 -0.11 -0.04 2.02 -0.11 3hpsB1 PRO 72 HG2 -2.53 -0.02 -0.27 -0.04 2.03 -0.83 3hpsB1 PRO 72 HG3 -1.43 -0.07 -0.11 -0.04 2.03 0.38 3hpsB1 PRO 72 HD2 -1.06 0.06 0.14 -0.04 3.68 2.78 3hpsB1 PRO 72 HD3 -0.72 0.13 0.09 -0.04 3.65 3.11 3hpsB1 LEU 73 H -0.32 0.59 0.30 -0.55 8.37 8.39 3hpsB1 LEU 73 HA -0.23 0.12 0.76 -0.75 4.35 4.24 3hpsB1 LEU 73 HB2 -0.10 0.06 0.12 -0.04 1.64 1.67 3hpsB1 LEU 73 HB3 -0.13 0.03 0.16 -0.04 1.64 1.65 3hpsB1 LEU 73 HG -0.03 -0.07 -0.34 -0.04 1.64 1.15 3hpsB1 LEU 73 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.91 3hpsB1 LEU 73 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.70 3hpsB1 TRP 74 H 0.05 0.22 0.14 -0.55 7.97 7.83 3hpsB1 TRP 74 HA -0.02 0.16 0.80 -0.75 4.62 4.80 3hpsB1 TRP 74 HB2 0.27 -0.04 0.02 -0.04 3.23 3.44 3hpsB1 TRP 74 HB3 0.20 -0.10 -0.07 -0.04 3.23 3.22 3hpsB1 TRP 74 HD1 -0.07 0.04 -0.00 -0.04 7.22 7.15 3hpsB1 TRP 74 HE1 -0.03 0.64 0.10 -0.04 10.20 10.87 3hpsB1 TRP 74 HE3 -0.01 0.01 -0.08 -0.04 7.59 7.46 3hpsB1 TRP 74 HZ2 0.04 0.03 -0.01 -0.04 7.44 7.45 3hpsB1 TRP 74 HZ3 -0.05 -0.11 -0.15 -0.04 7.13 6.79 3hpsB1 TRP 74 HH2 -0.01 -0.00 -0.32 -0.04 7.19 6.82 3hpsB1 CYS 75 H 0.19 0.64 0.32 -0.55 8.50 9.10 3hpsB1 CYS 75 HA 0.09 0.36 0.83 -0.75 4.58 5.11 3hpsB1 CYS 75 HB2 0.03 0.11 -0.20 -0.04 2.97 2.86 3hpsB1 CYS 75 HB3 0.03 -0.08 -0.06 -0.04 2.97 2.83 3hpsB1 ALA 76 H -0.07 0.60 0.29 -0.55 8.40 8.66 3hpsB1 ALA 76 HA -0.22 0.22 0.92 -0.75 4.34 4.51 3hpsB1 ALA 76 HB3 -0.50 -0.00 0.14 -0.04 1.41 1.00 3hpsB1 VAL 77 H -0.09 0.69 0.34 -0.55 8.24 8.63 3hpsB1 VAL 77 HA 0.02 0.26 0.89 -0.75 4.13 4.54 3hpsB1 VAL 77 HB 0.07 -0.16 0.15 -0.04 2.12 2.13 3hpsB1 VAL 77 HG13 0.08 0.06 -0.21 -0.04 0.97 0.85 3hpsB1 VAL 77 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 3hpsB1 ASP 78 H -0.07 0.20 -0.08 -0.55 8.40 7.91 3hpsB1 ASP 78 HA -0.02 -0.02 0.33 -0.75 4.63 4.17 3hpsB1 ASP 78 HB2 -0.04 0.10 0.00 -0.04 2.71 2.74 3hpsB1 ASP 78 HB3 -0.02 0.11 -0.01 -0.04 2.70 2.74 3hpsB1 LEU 79 H 0.02 0.21 -0.30 -0.55 8.37 7.75 3hpsB1 LEU 79 HA -0.03 0.13 0.50 -0.75 4.35 4.20 3hpsB1 LEU 79 HB2 0.09 0.25 0.01 -0.04 1.64 1.94 3hpsB1 LEU 79 HB3 -0.00 0.15 0.04 -0.04 1.64 1.79 3hpsB1 LEU 79 HG 0.04 -0.17 -0.13 -0.04 1.64 1.34 3hpsB1 LEU 79 HD13 0.31 0.02 -0.10 -0.04 0.93 1.13 3hpsB1 LEU 79 HD23 -0.14 0.02 0.03 -0.04 0.89 0.76 3hpsB1 ARG 80 H 0.03 0.29 -0.48 -0.55 8.46 7.76 3hpsB1 ARG 80 HA 0.07 0.21 0.84 -0.75 4.34 4.70 3hpsB1 ARG 80 HB2 0.07 0.06 -0.28 -0.04 1.90 1.71 3hpsB1 ARG 80 HB3 0.05 -0.09 0.07 -0.04 1.80 1.79 3hpsB1 ARG 80 HG2 0.12 -0.05 -0.17 -0.04 1.67 1.52 3hpsB1 ARG 80 HG3 0.00 0.07 -0.22 -0.04 1.67 1.49 3hpsB1 ARG 80 HD2 0.06 0.01 -0.61 -0.04 3.22 2.65 3hpsB1 ARG 80 HD3 -0.03 0.01 -0.20 -0.04 3.22 2.96 3hpsB1 ASP 81 H 0.06 0.24 0.13 -0.55 8.40 8.28 3hpsB1 ASP 81 HA 0.09 0.08 0.35 -0.75 4.63 4.38 3hpsB1 ASP 81 HB2 0.13 0.02 0.08 -0.04 2.71 2.90 3hpsB1 ASP 81 HB3 0.07 0.00 -0.07 -0.04 2.70 2.66 3hpsB1 GLY 82 H 0.03 0.28 -0.16 -0.55 8.43 8.03 3hpsB1 GLY 82 HA2 0.03 -0.04 0.20 -0.51 4.01 3.68 3hpsB1 GLY 82 HA3 0.01 0.07 0.20 -0.51 4.01 3.78 3hpsB1 ASN 83 H 0.01 0.14 -0.41 -0.55 8.53 7.72 3hpsB1 ASN 83 HA -0.01 0.07 0.29 -0.75 4.76 4.36 3hpsB1 ASN 83 HB2 -0.03 0.02 0.00 -0.04 2.88 2.83 3hpsB1 ASN 83 HB3 0.01 0.07 -0.14 -0.04 2.79 2.69 3hpsB1 ASN 83 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 3hpsB1 ASN 83 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 3hpsB1 GLN 84 H 0.05 0.59 -0.24 -0.55 8.47 8.32 3hpsB1 GLN 84 HA 0.03 0.07 0.33 -0.75 4.36 4.04 3hpsB1 ALA 85 H 0.03 0.34 -0.70 -0.55 8.40 7.53 3hpsB1 ALA 85 HA 0.03 0.06 0.58 -0.75 4.34 4.25 3hpsB1 ALA 85 HB3 0.04 -0.02 -0.18 -0.04 1.41 1.22 3hpsB1 LEU 86 H 0.01 0.38 -0.33 -0.55 8.37 7.88 3hpsB1 LEU 86 HA 0.00 0.04 0.51 -0.75 4.35 4.15 3hpsB1 LEU 86 HB2 -0.01 0.02 -0.22 -0.04 1.64 1.38 3hpsB1 LEU 86 HB3 -0.02 0.02 -0.18 -0.04 1.64 1.42 3hpsB1 LEU 86 HG -0.01 0.11 0.00 -0.04 1.64 1.71 3hpsB1 LEU 86 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 3hpsB1 LEU 86 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 3hpsB1 ILE 87 H -0.00 0.15 0.14 -0.55 8.25 7.98 3hpsB1 ILE 87 HA -0.00 0.05 0.51 -0.75 4.18 3.99 3hpsB1 ILE 87 HB -0.01 0.03 0.15 -0.04 1.89 2.02 3hpsB1 ILE 87 HG12 0.00 -0.02 0.07 -0.04 1.49 1.50 3hpsB1 ILE 87 HG13 0.00 0.01 0.12 -0.04 1.21 1.29 3hpsB1 ILE 87 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3hpsB1 ILE 87 HD13 0.00 0.01 0.06 -0.04 0.88 0.91 3hpsB1 ASP 88 H -0.02 0.16 -0.11 -0.55 8.40 7.89 3hpsB1 ASP 88 HA -0.02 0.19 0.88 -0.75 4.63 4.92 3hpsB1 ASP 88 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 3hpsB1 ASP 88 HB3 -0.03 0.02 0.02 -0.04 2.70 2.67 3hpsB1 PRO 89 HA -0.03 0.11 0.37 -0.51 4.44 4.39 3hpsB1 PRO 89 HB2 -0.02 -0.02 -0.09 -0.04 2.28 2.11 3hpsB1 PRO 89 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 3hpsB1 PRO 89 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 3hpsB1 PRO 89 HG3 -0.01 0.18 -0.02 -0.04 2.03 2.15 3hpsB1 PRO 89 HD2 -0.01 0.01 0.10 -0.04 3.68 3.73 3hpsB1 PRO 89 HD3 -0.01 0.34 0.06 -0.04 3.65 4.00 3hpsB1 MET 90 H -0.06 0.05 0.14 -0.55 8.47 8.05 3hpsB1 MET 90 HA -0.10 0.15 0.30 -0.75 4.52 4.12 3hpsB1 MET 90 HB2 -0.12 -0.06 0.09 -0.04 2.15 2.02 3hpsB1 MET 90 HB3 -0.13 -0.10 -0.03 -0.04 2.03 1.72 3hpsB1 MET 90 HG2 -0.11 0.39 0.02 -0.04 2.63 2.89 3hpsB1 MET 90 HG3 -0.08 -0.05 0.05 -0.04 2.56 2.44 3hpsB1 MET 90 HE3 -0.05 0.00 -0.17 -0.04 2.10 1.85 3hpsB1 SER 91 H -0.09 0.14 0.22 -0.55 8.46 8.18 3hpsB1 SER 91 HA -0.03 0.17 0.54 -0.75 4.49 4.42 3hpsB1 SER 91 HB2 -0.00 0.02 0.18 -0.04 3.95 4.11 3hpsB1 SER 91 HB3 -0.03 0.15 0.17 -0.04 3.93 4.17 3hpsB1 PRO 92 HA 0.00 0.13 0.45 -0.51 4.44 4.52 3hpsB1 PRO 92 HB2 0.06 0.01 0.06 -0.04 2.28 2.37 3hpsB1 PRO 92 HB3 0.09 0.09 0.07 -0.04 2.02 2.23 3hpsB1 PRO 92 HG2 0.04 0.07 0.09 -0.04 2.03 2.18 3hpsB1 PRO 92 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 3hpsB1 PRO 92 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 3hpsB1 PRO 92 HD3 0.01 0.18 0.21 -0.04 3.65 4.00 3hpsB1 ALA 93 H 0.04 0.13 -0.14 -0.55 8.40 7.89 3hpsB1 ALA 93 HA 0.09 0.12 0.41 -0.75 4.34 4.21 3hpsB1 ALA 93 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 3hpsB1 ARG 94 H -0.02 0.05 -0.29 -0.55 8.46 7.65 3hpsB1 ARG 94 HA 0.02 0.07 0.43 -0.75 4.34 4.11 3hpsB1 ARG 94 HB2 -0.16 -0.04 0.15 -0.04 1.90 1.81 3hpsB1 ARG 94 HB3 -0.24 0.06 0.08 -0.04 1.80 1.66 3hpsB1 ARG 94 HG2 -1.19 0.03 -0.07 -0.04 1.67 0.39 3hpsB1 ARG 94 HG3 -0.25 -0.14 0.02 -0.04 1.67 1.25 3hpsB1 ARG 94 HD2 -0.21 -0.19 0.10 -0.04 3.22 2.88 3hpsB1 ARG 94 HD3 -0.33 0.34 0.15 -0.04 3.22 3.34 3hpsB1 LYS 95 H -0.13 0.59 -0.17 -0.55 8.42 8.16 3hpsB1 LYS 95 HA -0.23 -0.01 0.42 -0.75 4.32 3.75 3hpsB1 LYS 95 HB2 -0.49 0.11 0.12 -0.04 1.87 1.56 3hpsB1 LYS 95 HB3 -1.55 -0.00 -0.01 -0.04 1.79 0.19 3hpsB1 LYS 95 HG2 -0.31 -0.08 0.02 -0.04 1.46 1.05 3hpsB1 LYS 95 HG3 -0.24 0.22 -0.12 -0.04 1.46 1.29 3hpsB1 LYS 95 HD2 -0.38 -0.02 -0.05 -0.04 1.69 1.21 3hpsB1 LYS 95 HD3 -0.78 0.04 0.03 -0.04 1.68 0.93 3hpsB1 LYS 95 HE2 -0.14 0.01 0.03 -0.04 2.99 2.84 3hpsB1 LYS 95 HE3 -0.13 0.16 -0.02 -0.04 2.99 2.96 3hpsB1 ARG 96 H 0.05 0.49 -0.22 -0.55 8.46 8.24 3hpsB1 ARG 96 HA 0.41 0.05 0.46 -0.75 4.34 4.51 3hpsB1 ARG 96 HB2 0.28 0.03 0.10 -0.04 1.90 2.27 3hpsB1 ARG 96 HB3 0.16 0.07 0.13 -0.04 1.80 2.12 3hpsB1 ARG 96 HG2 0.13 0.00 -0.03 -0.04 1.67 1.73 3hpsB1 ARG 96 HG3 0.17 -0.03 -0.17 -0.04 1.67 1.60 3hpsB1 ARG 96 HD2 0.30 -0.06 0.09 -0.04 3.22 3.50 3hpsB1 ARG 96 HD3 0.15 0.01 -0.00 -0.04 3.22 3.33 3hpsB1 ARG 97 H 0.14 0.48 -0.18 -0.55 8.46 8.34 3hpsB1 ARG 97 HA 0.13 0.04 0.40 -0.75 4.34 4.15 3hpsB1 ARG 97 HB2 0.22 0.05 0.11 -0.04 1.90 2.24 3hpsB1 ARG 97 HB3 0.25 0.08 0.14 -0.04 1.80 2.23 3hpsB1 ARG 97 HG2 0.27 -0.01 -0.03 -0.04 1.67 1.86 3hpsB1 ARG 97 HG3 0.14 -0.05 -0.15 -0.04 1.67 1.57 3hpsB1 ARG 97 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 3hpsB1 ARG 97 HD3 0.06 0.00 0.04 -0.04 3.22 3.29 3hpsB1 MET 98 H 0.08 0.60 -0.12 -0.55 8.47 8.48 3hpsB1 MET 98 HA 0.06 -0.01 0.48 -0.75 4.52 4.30 3hpsB1 MET 98 HB2 0.02 0.03 0.06 -0.04 2.15 2.21 3hpsB1 MET 98 HB3 0.02 0.15 0.13 -0.04 2.03 2.28 3hpsB1 MET 98 HG2 -0.00 -0.03 -0.16 -0.04 2.63 2.40 3hpsB1 MET 98 HG3 0.04 -0.01 -0.29 -0.04 2.56 2.26 3hpsB1 MET 98 HE3 0.02 0.01 -0.04 -0.04 2.10 2.05 3hpsB1 PHE 99 H 0.26 0.67 -0.10 -0.55 8.34 8.62 3hpsB1 PHE 99 HA 0.08 -0.06 0.37 -0.75 4.62 4.25 3hpsB1 PHE 99 HB2 0.36 0.02 0.10 -0.04 3.15 3.58 3hpsB1 PHE 99 HB3 0.23 0.11 0.15 -0.04 3.06 3.52 3hpsB1 PHE 99 HD2 0.12 -0.03 -0.10 -0.04 7.28 7.23 3hpsB1 PHE 99 HE2 0.02 0.13 -0.13 -0.04 7.38 7.36 3hpsB1 PHE 99 HZ -0.01 0.04 -0.12 -0.04 7.32 7.19 3hpsB1 ASP 100 H 0.20 0.60 -0.18 -0.55 8.40 8.48 3hpsB1 ASP 100 HA -0.03 0.07 0.39 -0.75 4.63 4.31 3hpsB1 ASP 100 HB2 0.09 0.08 0.17 -0.04 2.71 3.01 3hpsB1 ASP 100 HB3 0.04 -0.06 0.02 -0.04 2.70 2.67 3hpsB1 LEU 101 H 0.03 0.48 -0.22 -0.55 8.37 8.11 3hpsB1 LEU 101 HA -0.01 0.03 0.54 -0.75 4.35 4.15 3hpsB1 LEU 101 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 3hpsB1 LEU 101 HB3 0.03 0.09 0.20 -0.04 1.64 1.91 3hpsB1 LEU 101 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 3hpsB1 LEU 101 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3hpsB1 LEU 101 HD23 0.05 -0.04 -0.00 -0.04 0.89 0.86 3hpsB1 LEU 102 H -0.05 0.61 -0.06 -0.55 8.37 8.32 3hpsB1 LEU 102 HA 0.11 -0.06 0.41 -0.75 4.35 4.06 3hpsB1 LEU 102 HB2 -0.15 0.19 0.13 -0.04 1.64 1.76 3hpsB1 LEU 102 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 3hpsB1 LEU 102 HG -0.04 0.19 0.07 -0.04 1.64 1.82 3hpsB1 LEU 102 HD13 -0.07 -0.04 -0.06 -0.04 0.93 0.72 3hpsB1 LEU 102 HD23 -0.26 -0.05 0.01 -0.04 0.89 0.56 3hpsB1 VAL 103 H -0.26 0.58 -0.13 -0.55 8.24 7.88 3hpsB1 VAL 103 HA -0.15 0.16 0.52 -0.75 4.13 3.91 3hpsB1 VAL 103 HB -0.21 0.05 0.16 -0.04 2.12 2.07 3hpsB1 VAL 103 HG13 -0.09 0.01 -0.07 -0.04 0.97 0.77 3hpsB1 VAL 103 HG23 -0.60 0.05 0.03 -0.04 0.95 0.38 3hpsB1 ARG 104 H -0.09 0.46 -0.17 -0.55 8.46 8.11 3hpsB1 ARG 104 HA -0.08 0.04 0.37 -0.75 4.34 3.91 3hpsB1 ARG 104 HB2 -0.05 0.14 0.18 -0.04 1.90 2.13 3hpsB1 ARG 104 HB3 -0.06 0.02 0.13 -0.04 1.80 1.84 3hpsB1 ARG 104 HG2 -0.07 -0.05 -0.02 -0.04 1.67 1.49 3hpsB1 ARG 104 HG3 -0.05 -0.00 0.08 -0.04 1.67 1.65 3hpsB1 ARG 104 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.10 3hpsB1 ARG 104 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 3hpsB1 MET 105 H -0.10 0.41 -0.24 -0.55 8.47 7.99 3hpsB1 MET 105 HA -0.25 0.02 0.56 -0.75 4.52 4.10 3hpsB1 MET 105 HB2 -0.09 0.05 0.13 -0.04 2.15 2.19 3hpsB1 MET 105 HB3 -0.46 -0.11 0.04 -0.04 2.03 1.45 3hpsB1 MET 105 HG2 -0.21 0.07 0.07 -0.04 2.63 2.52 3hpsB1 MET 105 HG3 -0.09 0.18 0.04 -0.04 2.56 2.65 3hpsB1 MET 105 HE3 -0.24 0.01 -0.07 -0.04 2.10 1.76 3hpsB1 GLY 106 H -0.19 0.33 -0.31 -0.55 8.43 7.71 3hpsB1 GLY 106 HA2 -0.16 0.10 0.23 -0.51 4.01 3.67 3hpsB1 GLY 106 HA3 -0.26 0.13 0.78 -0.51 4.01 4.15 3hpsB1 TYR 107 H -0.22 0.25 0.12 -0.55 8.29 7.89 3hpsB1 TYR 107 HA 0.01 0.06 0.64 -0.75 4.56 4.51 3hpsB1 TYR 107 HB2 -0.11 0.03 0.00 -0.04 3.06 2.95 3hpsB1 TYR 107 HB3 -0.03 -0.02 0.01 -0.04 2.98 2.90 3hpsB1 TYR 107 HD2 -0.06 0.11 0.03 -0.04 7.15 7.19 3hpsB1 TYR 107 HE2 -0.48 -0.01 -0.10 -0.04 6.85 6.22 3hpsB1 LYS 108 H 0.15 0.09 0.25 -0.55 8.42 8.35 3hpsB1 LYS 108 HA 0.02 0.20 0.84 -0.75 4.32 4.62 3hpsB1 LYS 108 HB2 0.04 -0.06 0.10 -0.04 1.87 1.91 3hpsB1 LYS 108 HB3 0.01 0.16 0.20 -0.04 1.79 2.12 3hpsB1 LYS 108 HG2 0.02 0.09 0.01 -0.04 1.46 1.54 3hpsB1 LYS 108 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 3hpsB1 LYS 108 HD2 -0.02 0.11 -0.08 -0.04 1.69 1.67 3hpsB1 LYS 108 HD3 -0.02 0.08 -0.42 -0.04 1.68 1.28 3hpsB1 LYS 108 HE2 -0.05 0.25 -0.02 -0.04 2.99 3.13 3hpsB1 LYS 108 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.83 3hpsB1 GLU 109 H 0.12 0.10 0.15 -0.55 8.60 8.42 3hpsB1 GLU 109 HA 0.04 0.43 0.77 -0.75 4.29 4.78 3hpsB1 GLU 109 HB2 0.06 0.06 0.16 -0.04 2.09 2.33 3hpsB1 GLU 109 HB3 0.03 -0.07 -0.01 -0.04 1.99 1.89 3hpsB1 GLU 109 HG2 0.01 0.15 0.04 -0.04 2.34 2.50 3hpsB1 GLU 109 HG3 0.03 -0.04 -0.33 -0.04 2.34 1.96 3hpsB1 ILE 110 H 0.07 0.56 0.12 -0.55 8.25 8.45 3hpsB1 ILE 110 HA 0.03 0.08 0.95 -0.75 4.18 4.49 3hpsB1 ILE 110 HB 0.19 0.05 -0.05 -0.04 1.89 2.05 3hpsB1 ILE 110 HG12 -0.02 -0.08 -0.15 -0.04 1.49 1.19 3hpsB1 ILE 110 HG13 0.04 -0.05 -0.80 -0.04 1.21 0.36 3hpsB1 ILE 110 HG23 0.18 -0.03 -0.22 -0.04 0.93 0.82 3hpsB1 ILE 110 HD13 -0.23 0.04 -0.22 -0.04 0.88 0.43 3hpsB1 GLU 111 H 0.05 0.59 0.24 -0.55 8.60 8.93 3hpsB1 GLU 111 HA 0.08 0.27 0.78 -0.75 4.29 4.67 3hpsB1 GLU 111 HB2 0.07 0.02 -0.05 -0.04 2.09 2.09 3hpsB1 GLU 111 HB3 0.06 -0.19 0.16 -0.04 1.99 1.99 3hpsB1 GLU 111 HG2 0.06 -0.10 -0.16 -0.04 2.34 2.10 3hpsB1 GLU 111 HG3 0.08 0.14 -0.30 -0.04 2.34 2.22 3hpsB1 VAL 112 H 0.10 0.66 0.40 -0.55 8.24 8.85 3hpsB1 VAL 112 HA 0.21 0.01 0.18 -0.75 4.13 3.78 3hpsB1 VAL 112 HB 0.25 -0.01 0.06 -0.04 2.12 2.38 3hpsB1 VAL 112 HG13 0.17 0.04 -0.05 -0.04 0.97 1.09 3hpsB1 VAL 112 HG23 0.04 0.05 -0.02 -0.04 0.95 0.97 3hpsB1 GLY 113 H 0.10 0.15 -0.10 -0.55 8.43 8.03 3hpsB1 GLY 113 HA2 0.12 0.08 0.26 -0.51 4.01 3.96 3hpsB1 GLY 113 HA3 0.14 0.15 0.66 -0.51 4.01 4.46 3hpsB1 PHE 114 H 0.25 0.17 0.03 -0.55 8.34 8.24 3hpsB1 PHE 114 HA 0.08 0.37 0.81 -0.75 4.62 5.12 3hpsB1 PHE 114 HB2 0.06 -0.02 -0.06 -0.04 3.15 3.09 3hpsB1 PHE 114 HB3 0.07 -0.02 0.17 -0.04 3.06 3.24 3hpsB1 PHE 114 HD2 0.08 0.04 -0.03 -0.04 7.28 7.33 3hpsB1 PHE 114 HE2 0.14 -0.07 -0.04 -0.04 7.38 7.36 3hpsB1 PHE 114 HZ 0.21 -0.04 -0.07 -0.04 7.32 7.37 3hpsB1 PRO 115 HA 0.21 -0.00 0.12 -0.51 4.44 4.26 3hpsB1 PRO 115 HB2 0.15 0.11 -0.08 -0.04 2.28 2.42 3hpsB1 PRO 115 HB3 0.05 0.09 -0.20 -0.04 2.02 1.92 3hpsB1 PRO 115 HG2 0.13 0.05 -0.00 -0.04 2.03 2.17 3hpsB1 PRO 115 HG3 0.04 0.14 -0.07 -0.04 2.03 2.09 3hpsB1 PRO 115 HD2 0.19 0.24 0.11 -0.04 3.68 4.18 3hpsB1 PRO 115 HD3 0.15 0.08 -0.40 -0.04 3.65 3.44 3hpsB1 SER 116 H 0.28 0.19 -0.18 -0.55 8.46 8.20 3hpsB1 SER 116 HA 0.19 0.14 0.55 -0.75 4.49 4.61 3hpsB1 SER 116 HB2 0.14 -0.07 0.15 -0.04 3.95 4.13 3hpsB1 SER 116 HB3 0.20 0.13 0.05 -0.04 3.93 4.28 3hpsB1 ALA 117 H 0.01 0.40 -0.21 -0.55 8.40 8.05 3hpsB1 ALA 117 HA -0.15 0.19 0.89 -0.75 4.34 4.53 3hpsB1 ALA 117 HB3 -0.87 -0.02 0.07 -0.04 1.41 0.55 3hpsB1 SER 118 H 0.04 0.34 -0.26 -0.55 8.46 8.03 3hpsB1 SER 118 HA -0.01 0.16 0.94 -0.75 4.49 4.83 3hpsB1 SER 118 HB2 -0.02 0.13 -0.16 -0.04 3.95 3.86 3hpsB1 SER 118 HB3 0.06 0.07 0.03 -0.04 3.93 4.05 3hpsB1 GLN 119 H 0.02 0.22 0.14 -0.55 8.47 8.31 3hpsB1 GLN 119 HA 0.08 0.18 0.49 -0.75 4.36 4.36 3hpsB1 GLN 119 HB2 -0.01 0.06 0.12 -0.04 2.15 2.27 3hpsB1 GLN 119 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3hpsB1 GLN 119 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 3hpsB1 GLN 119 HG3 0.04 -0.02 -0.09 -0.04 2.39 2.28 3hpsB1 GLN 119 HE21 -0.11 0.07 0.01 -0.04 6.97 6.90 3hpsB1 GLN 119 HE22 0.09 -0.05 0.05 -0.04 7.69 7.74 3hpsB1 THR 120 H 0.05 0.09 -0.10 -0.55 8.28 7.78 3hpsB1 THR 120 HA 0.09 0.12 0.46 -0.75 4.39 4.30 3hpsB1 THR 120 HB 0.04 0.07 0.03 -0.04 4.32 4.42 3hpsB1 THR 120 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 3hpsB1 ASP 121 H 0.10 0.03 -0.27 -0.55 8.40 7.71 3hpsB1 ASP 121 HA 0.16 0.13 0.53 -0.75 4.63 4.70 3hpsB1 ASP 121 HB2 0.14 0.15 -0.04 -0.04 2.71 2.91 3hpsB1 ASP 121 HB3 0.16 -0.04 -0.20 -0.04 2.70 2.58 3hpsB1 PHE 122 H 0.25 0.56 -0.05 -0.55 8.34 8.55 3hpsB1 PHE 122 HA 0.06 0.01 0.48 -0.75 4.62 4.42 3hpsB1 PHE 122 HB2 0.05 0.26 0.21 -0.04 3.15 3.62 3hpsB1 PHE 122 HB3 0.04 0.03 0.19 -0.04 3.06 3.28 3hpsB1 PHE 122 HD2 0.04 0.02 -0.19 -0.04 7.28 7.10 3hpsB1 PHE 122 HE2 0.04 0.06 -0.04 -0.04 7.38 7.40 3hpsB1 PHE 122 HZ 0.04 0.03 -0.19 -0.04 7.32 7.16 3hpsB1 ASP 123 H 0.24 0.52 -0.14 -0.55 8.40 8.47 3hpsB1 ASP 123 HA 0.17 0.03 0.32 -0.75 4.63 4.40 3hpsB1 ASP 123 HB2 0.13 0.13 0.18 -0.04 2.71 3.11 3hpsB1 ASP 123 HB3 0.11 -0.05 0.01 -0.04 2.70 2.73 3hpsB1 PHE 124 H 0.21 0.44 -0.20 -0.55 8.34 8.23 3hpsB1 PHE 124 HA -0.03 -0.02 0.49 -0.75 4.62 4.31 3hpsB1 PHE 124 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.23 3hpsB1 PHE 124 HB3 -0.02 0.11 0.19 -0.04 3.06 3.29 3hpsB1 PHE 124 HD2 -0.05 0.06 0.01 -0.04 7.28 7.25 3hpsB1 PHE 124 HE2 -0.09 -0.03 -0.08 -0.04 7.38 7.14 3hpsB1 PHE 124 HZ -0.13 0.01 -0.10 -0.04 7.32 7.05 3hpsB1 VAL 125 H -0.02 0.58 -0.07 -0.55 8.24 8.18 3hpsB1 VAL 125 HA -0.38 -0.03 0.39 -0.75 4.13 3.36 3hpsB1 VAL 125 HB -0.27 0.11 0.13 -0.04 2.12 2.05 3hpsB1 VAL 125 HG13 -0.19 0.02 -0.16 -0.04 0.97 0.60 3hpsB1 VAL 125 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 3hpsB1 ARG 126 H -0.20 0.51 -0.11 -0.55 8.46 8.10 3hpsB1 ARG 126 HA -0.16 0.14 0.44 -0.75 4.34 4.00 3hpsB1 ARG 126 HB2 -0.02 0.05 0.16 -0.04 1.90 2.05 3hpsB1 ARG 126 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.70 3hpsB1 ARG 126 HG2 -0.27 0.20 0.05 -0.04 1.67 1.61 3hpsB1 ARG 126 HG3 0.12 -0.11 -0.00 -0.04 1.67 1.64 3hpsB1 ARG 126 HD2 -0.32 0.20 0.07 -0.04 3.22 3.13 3hpsB1 ARG 126 HD3 -0.27 -0.06 0.02 -0.04 3.22 2.87 3hpsB1 GLU 127 H -0.14 0.51 -0.15 -0.55 8.60 8.27 3hpsB1 GLU 127 HA -0.08 -0.01 0.33 -0.75 4.29 3.77 3hpsB1 GLU 127 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 3hpsB1 GLU 127 HB3 -0.18 0.12 0.24 -0.04 1.99 2.13 3hpsB1 GLU 127 HG2 -0.14 0.03 -0.35 -0.04 2.34 1.84 3hpsB1 GLU 127 HG3 -0.05 -0.04 -0.05 -0.04 2.34 2.17 3hpsB1 ILE 128 H -0.52 0.58 -0.03 -0.55 8.25 7.74 3hpsB1 ILE 128 HA -0.27 -0.03 0.32 -0.75 4.18 3.44 3hpsB1 ILE 128 HB -0.59 -0.04 -0.02 -0.04 1.89 1.20 3hpsB1 ILE 128 HG12 -0.80 0.18 0.15 -0.04 1.49 0.98 3hpsB1 ILE 128 HG13 -0.44 0.11 -0.02 -0.04 1.21 0.82 3hpsB1 ILE 128 HG23 -0.99 -0.01 0.00 -0.04 0.93 -0.10 3hpsB1 ILE 128 HD13 -0.79 -0.04 -0.05 -0.04 0.88 -0.04 3hpsB1 ILE 129 H -0.25 0.52 -0.25 -0.55 8.25 7.72 3hpsB1 ILE 129 HA -0.13 0.01 0.53 -0.75 4.18 3.84 3hpsB1 ILE 129 HB -0.14 0.09 0.16 -0.04 1.89 1.96 3hpsB1 ILE 129 HG12 -0.14 -0.07 0.01 -0.04 1.49 1.25 3hpsB1 ILE 129 HG13 -0.20 -0.04 0.04 -0.04 1.21 0.97 3hpsB1 ILE 129 HG23 -0.08 0.03 -0.24 -0.04 0.93 0.60 3hpsB1 ILE 129 HD13 -0.14 0.03 -0.09 -0.04 0.88 0.64 3hpsB1 GLU 130 H -0.10 0.80 0.10 -0.55 8.60 8.85 3hpsB1 GLU 130 HA -0.04 0.05 0.32 -0.75 4.29 3.86 3hpsB1 GLU 130 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 3hpsB1 GLU 130 HB3 -0.02 -0.10 0.07 -0.04 1.99 1.90 3hpsB1 GLU 130 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 3hpsB1 GLU 130 HG3 -0.05 0.12 0.12 -0.04 2.34 2.48 3hpsB1 GLN 131 H -0.08 0.56 -0.27 -0.55 8.47 8.12 3hpsB1 GLN 131 HA -0.02 0.13 0.78 -0.75 4.36 4.49 3hpsB1 GLN 131 HB2 -0.06 0.09 0.03 -0.04 2.15 2.18 3hpsB1 GLN 131 HB3 -0.02 -0.07 0.10 -0.04 2.02 1.99 3hpsB1 GLN 131 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.30 3hpsB1 GLN 131 HG3 -0.03 0.02 -0.05 -0.04 2.39 2.29 3hpsB1 GLN 131 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 3hpsB1 GLN 131 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.62 3hpsB1 GLY 132 H -0.05 0.47 -0.31 -0.55 8.43 7.99 3hpsB1 GLY 132 HA2 -0.03 0.09 0.35 -0.51 4.01 3.91 3hpsB1 GLY 132 HA3 -0.02 -0.00 0.40 -0.51 4.01 3.88 3hpsB1 ALA 133 H -0.05 0.45 -0.02 -0.55 8.40 8.24 3hpsB1 ALA 133 HA 0.05 0.11 0.49 -0.75 4.34 4.24 3hpsB1 ALA 133 HB3 0.02 -0.03 0.05 -0.04 1.41 1.40 3hpsB1 ILE 134 H 0.01 0.13 -0.31 -0.55 8.25 7.52 3hpsB1 ILE 134 HA 0.22 0.15 0.73 -0.75 4.18 4.52 3hpsB1 ILE 134 HB -0.01 0.02 0.11 -0.04 1.89 1.97 3hpsB1 ILE 134 HG12 0.08 -0.05 -0.14 -0.04 1.49 1.35 3hpsB1 ILE 134 HG13 -0.07 -0.08 -0.19 -0.04 1.21 0.83 3hpsB1 ILE 134 HG23 0.07 0.04 -0.10 -0.04 0.93 0.90 3hpsB1 ILE 134 HD13 -0.12 0.00 -0.08 -0.04 0.88 0.63 3hpsB1 PRO 135 HA 0.00 0.08 0.54 -0.51 4.44 4.55 3hpsB1 PRO 135 HB2 -0.01 -0.08 -0.01 -0.04 2.28 2.14 3hpsB1 PRO 135 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 3hpsB1 PRO 135 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 3hpsB1 PRO 135 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 3hpsB1 PRO 135 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 3hpsB1 PRO 135 HD3 0.08 0.50 0.28 -0.04 3.65 4.46 3hpsB1 ASP 136 H -0.01 0.10 0.18 -0.55 8.40 8.12 3hpsB1 ASP 136 HA -0.02 0.20 0.35 -0.75 4.63 4.40 3hpsB1 ASP 136 HB2 -0.03 0.04 0.15 -0.04 2.71 2.83 3hpsB1 ASP 136 HB3 -0.02 0.02 0.15 -0.04 2.70 2.80 3hpsB1 ASP 137 H -0.02 -0.01 -0.37 -0.55 8.40 7.46 3hpsB1 ASP 137 HA -0.02 0.24 0.88 -0.75 4.63 4.98 3hpsB1 ASP 137 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 3hpsB1 ASP 137 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.59 3hpsB1 VAL 138 H -0.01 0.47 -0.29 -0.55 8.24 7.86 3hpsB1 VAL 138 HA 0.00 0.24 0.95 -0.75 4.13 4.57 3hpsB1 VAL 138 HB 0.03 0.09 0.08 -0.04 2.12 2.27 3hpsB1 VAL 138 HG13 0.05 -0.05 -0.31 -0.04 0.97 0.62 3hpsB1 VAL 138 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.83 3hpsB1 THR 139 H 0.01 0.77 0.25 -0.55 8.28 8.77 3hpsB1 THR 139 HA -0.03 0.22 0.90 -0.75 4.39 4.72 3hpsB1 THR 139 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 3hpsB1 THR 139 HG23 -0.05 0.02 -0.30 -0.04 1.22 0.85 3hpsB1 ILE 140 H -0.01 0.28 0.08 -0.55 8.25 8.06 3hpsB1 ILE 140 HA 0.09 0.12 0.67 -0.75 4.18 4.31 3hpsB1 ILE 140 HB 0.01 -0.07 0.09 -0.04 1.89 1.88 3hpsB1 ILE 140 HG12 -0.07 0.15 0.16 -0.04 1.49 1.69 3hpsB1 ILE 140 HG13 -0.05 -0.10 0.01 -0.04 1.21 1.04 3hpsB1 ILE 140 HG23 0.06 0.01 -0.03 -0.04 0.93 0.94 3hpsB1 ILE 140 HD13 -0.11 0.00 -0.04 -0.04 0.88 0.69 3hpsB1 GLN 141 H 0.07 0.49 0.44 -0.55 8.47 8.92 3hpsB1 GLN 141 HA 0.04 0.36 0.98 -0.75 4.36 4.99 3hpsB1 GLN 141 HB2 0.03 0.07 -0.20 -0.04 2.15 2.02 3hpsB1 GLN 141 HB3 0.06 -0.16 -0.16 -0.04 2.02 1.72 3hpsB1 GLN 141 HG2 0.11 -0.10 -0.32 -0.04 2.40 2.04 3hpsB1 GLN 141 HG3 0.07 0.14 -0.12 -0.04 2.39 2.44 3hpsB1 GLN 141 HE21 -0.05 -0.02 -0.22 -0.04 6.97 6.65 3hpsB1 GLN 141 HE22 0.16 -0.06 -0.22 -0.04 7.69 7.52 3hpsB1 VAL 142 H 0.07 0.71 0.35 -0.55 8.24 8.82 3hpsB1 VAL 142 HA 0.06 0.13 1.08 -0.75 4.13 4.64 3hpsB1 VAL 142 HB 0.07 -0.01 -0.02 -0.04 2.12 2.12 3hpsB1 VAL 142 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 3hpsB1 VAL 142 HG23 0.03 0.03 -0.04 -0.04 0.95 0.93 3hpsB1 LEU 143 H -0.00 0.52 0.38 -0.55 8.37 8.72 3hpsB1 LEU 143 HA -0.13 0.31 0.84 -0.75 4.35 4.62 3hpsB1 LEU 143 HB2 -0.26 -0.06 -0.01 -0.04 1.64 1.26 3hpsB1 LEU 143 HB3 -0.54 -0.08 0.04 -0.04 1.64 1.02 3hpsB1 LEU 143 HG -0.70 0.02 -0.25 -0.04 1.64 0.67 3hpsB1 LEU 143 HD13 -0.83 0.05 -0.12 -0.04 0.93 -0.01 3hpsB1 LEU 143 HD23 -0.79 -0.04 -0.14 -0.04 0.89 -0.12 3hpsB1 THR 144 H -0.01 0.80 0.42 -0.55 8.28 8.95 3hpsB1 THR 144 HA 0.27 -0.02 0.56 -0.75 4.39 4.44 3hpsB1 THR 144 HB 0.18 0.01 -0.16 -0.04 4.32 4.31 3hpsB1 THR 144 HG23 0.20 0.02 -0.18 -0.04 1.22 1.22 3hpsB1 GLN 145 H 0.40 0.06 0.09 -0.55 8.47 8.47 3hpsB1 GLN 145 HA -0.35 0.20 0.84 -0.75 4.36 4.30 3hpsB1 GLN 145 HB2 0.14 -0.00 0.11 -0.04 2.15 2.35 3hpsB1 GLN 145 HB3 -0.03 -0.09 0.18 -0.04 2.02 2.04 3hpsB1 GLN 145 HG2 -0.41 0.03 0.07 -0.04 2.40 2.05 3hpsB1 GLN 145 HG3 0.36 -0.02 -0.00 -0.04 2.39 2.68 3hpsB1 GLN 145 HE21 0.16 0.04 -0.00 -0.04 6.97 7.13 3hpsB1 GLN 145 HE22 0.38 -0.02 -0.02 -0.04 7.69 7.99 3hpsB1 CYS 146 H -0.04 0.13 0.17 -0.55 8.50 8.22 3hpsB1 CYS 146 HA 0.04 0.23 0.38 -0.75 4.58 4.48 3hpsB1 CYS 146 HB2 0.03 -0.06 0.05 -0.04 2.97 2.94 3hpsB1 CYS 146 HB3 0.02 0.07 0.12 -0.04 2.97 3.13 3hpsB1 ARG 147 H 0.04 -0.01 -0.19 -0.55 8.46 7.74 3hpsB1 ARG 147 HA 0.01 0.16 0.41 -0.75 4.34 4.17 3hpsB1 ARG 147 HB2 0.04 -0.10 0.07 -0.04 1.90 1.87 3hpsB1 ARG 147 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 3hpsB1 ARG 147 HG2 0.04 0.05 0.04 -0.04 1.67 1.76 3hpsB1 ARG 147 HG3 0.04 -0.08 0.06 -0.04 1.67 1.65 3hpsB1 ARG 147 HD2 0.03 0.05 0.02 -0.04 3.22 3.29 3hpsB1 ARG 147 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 3hpsB1 PRO 148 HA -0.02 0.15 0.30 -0.51 4.44 4.36 3hpsB1 PRO 148 HB2 -0.02 0.02 0.01 -0.04 2.28 2.26 3hpsB1 PRO 148 HB3 -0.04 0.10 0.11 -0.04 2.02 2.15 3hpsB1 PRO 148 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3hpsB1 PRO 148 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 3hpsB1 PRO 148 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 3hpsB1 PRO 148 HD3 0.00 0.14 0.26 -0.04 3.65 4.01 3hpsB1 GLU 149 H 0.01 0.12 -0.14 -0.55 8.60 8.04 3hpsB1 GLU 149 HA 0.03 0.11 0.48 -0.75 4.29 4.15 3hpsB1 LEU 150 H 0.05 0.21 -0.29 -0.55 8.37 7.79 3hpsB1 LEU 150 HA 0.09 0.09 0.52 -0.75 4.35 4.30 3hpsB1 LEU 150 HB2 0.09 0.23 0.01 -0.04 1.64 1.93 3hpsB1 LEU 150 HB3 0.15 -0.07 -0.02 -0.04 1.64 1.66 3hpsB1 LEU 150 HG 0.05 -0.07 -0.02 -0.04 1.64 1.56 3hpsB1 LEU 150 HD13 0.09 -0.05 -0.03 -0.04 0.93 0.90 3hpsB1 LEU 150 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 3hpsB1 ILE 151 H 0.07 0.40 -0.20 -0.55 8.25 7.96 3hpsB1 ILE 151 HA 0.16 0.04 0.41 -0.75 4.18 4.04 3hpsB1 ILE 151 HB 0.02 0.09 0.07 -0.04 1.89 2.03 3hpsB1 ILE 151 HG12 0.07 -0.03 -0.07 -0.04 1.49 1.42 3hpsB1 ILE 151 HG13 0.05 0.06 -0.11 -0.04 1.21 1.17 3hpsB1 ILE 151 HG23 0.10 -0.00 -0.23 -0.04 0.93 0.76 3hpsB1 ILE 151 HD13 -0.12 0.00 -0.02 -0.04 0.88 0.70 3hpsB1 GLU 152 H 0.06 0.51 -0.11 -0.55 8.60 8.52 3hpsB1 GLU 152 HA 0.09 0.07 0.40 -0.75 4.29 4.09 3hpsB1 GLU 152 HB2 0.06 0.03 0.17 -0.04 2.09 2.30 3hpsB1 GLU 152 HB3 0.08 -0.01 -0.02 -0.04 1.99 2.00 3hpsB1 GLU 152 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 3hpsB1 GLU 152 HG3 -0.01 0.11 0.05 -0.04 2.34 2.44 3hpsB1 ARG 153 H 0.12 0.46 -0.23 -0.55 8.46 8.26 3hpsB1 ARG 153 HA 0.19 0.02 0.35 -0.75 4.34 4.15 3hpsB1 ARG 153 HB2 0.09 0.05 0.15 -0.04 1.90 2.15 3hpsB1 ARG 153 HB3 0.15 0.05 0.13 -0.04 1.80 2.09 3hpsB1 ARG 153 HG2 0.26 -0.04 -0.13 -0.04 1.67 1.72 3hpsB1 ARG 153 HG3 0.22 -0.02 0.05 -0.04 1.67 1.88 3hpsB1 ARG 153 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.15 3hpsB1 ARG 153 HD3 0.03 0.06 0.06 -0.04 3.22 3.33 3hpsB1 THR 154 H 0.18 0.39 -0.45 -0.55 8.28 7.85 3hpsB1 THR 154 HA 0.13 -0.07 0.37 -0.75 4.39 4.06 3hpsB1 THR 154 HB 0.12 0.15 0.12 -0.04 4.32 4.67 3hpsB1 THR 154 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 3hpsB1 PHE 155 H 0.32 0.53 -0.05 -0.55 8.34 8.58 3hpsB1 PHE 155 HA -0.19 0.04 0.38 -0.75 4.62 4.10 3hpsB1 PHE 155 HB2 -0.14 0.06 0.10 -0.04 3.15 3.13 3hpsB1 PHE 155 HB3 -0.67 0.03 -0.12 -0.04 3.06 2.26 3hpsB1 PHE 155 HD2 -0.87 0.18 -0.06 -0.04 7.28 6.48 3hpsB1 PHE 155 HE2 -1.03 -0.01 -0.09 -0.04 7.38 6.21 3hpsB1 PHE 155 HZ 0.02 0.04 -0.00 -0.04 7.32 7.33 3hpsB1 GLN 156 H 0.15 0.49 -0.26 -0.55 8.47 8.31 3hpsB1 GLN 156 HA 0.05 0.03 0.40 -0.75 4.36 4.08 3hpsB1 GLN 156 HB2 0.29 0.06 0.11 -0.04 2.15 2.57 3hpsB1 GLN 156 HB3 0.28 -0.05 -0.01 -0.04 2.02 2.20 3hpsB1 GLN 156 HG2 0.26 -0.03 -0.01 -0.04 2.40 2.58 3hpsB1 GLN 156 HG3 0.23 0.14 0.02 -0.04 2.39 2.74 3hpsB1 GLN 156 HE21 0.10 -0.08 -0.10 -0.04 6.97 6.85 3hpsB1 GLN 156 HE22 0.16 0.03 -0.08 -0.04 7.69 7.75 3hpsB1 ALA 157 H 0.08 0.52 -0.20 -0.55 8.40 8.25 3hpsB1 ALA 157 HA -0.82 -0.02 0.36 -0.75 4.34 3.10 3hpsB1 ALA 157 HB3 -0.37 -0.01 0.06 -0.04 1.41 1.06 3hpsB1 CYS 158 H -0.02 0.33 -0.52 -0.55 8.50 7.74 3hpsB1 CYS 158 HA -0.10 0.12 0.50 -0.75 4.58 4.35 3hpsB1 CYS 158 HB2 0.30 0.09 -0.04 -0.04 2.97 3.28 3hpsB1 CYS 158 HB3 -0.05 -0.04 0.01 -0.04 2.97 2.85 3hpsB1 SER 159 H -0.02 0.37 -0.46 -0.55 8.46 7.80 3hpsB1 SER 159 HA 0.06 -0.03 0.33 -0.75 4.49 4.10 3hpsB1 SER 159 HB2 0.07 -0.04 0.11 -0.04 3.95 4.05 3hpsB1 SER 159 HB3 0.06 0.13 0.13 -0.04 3.93 4.20 3hpsB1 GLY 160 H 0.04 0.10 0.11 -0.55 8.43 8.13 3hpsB1 GLY 160 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.75 3hpsB1 GLY 160 HA3 -0.02 0.07 0.52 -0.51 4.01 4.07 3hpsB1 ALA 161 H -0.13 0.58 -0.27 -0.55 8.40 8.03 3hpsB1 ALA 161 HA -0.13 0.07 0.67 -0.75 4.34 4.20 3hpsB1 ALA 161 HB3 -0.22 0.01 0.05 -0.04 1.41 1.20 3hpsB1 PRO 162 HA -0.15 0.20 0.66 -0.51 4.44 4.64 3hpsB1 PRO 162 HB2 -0.10 0.01 0.03 -0.04 2.28 2.18 3hpsB1 PRO 162 HB3 -0.08 -0.01 0.16 -0.04 2.02 2.05 3hpsB1 PRO 162 HG2 -0.08 0.08 0.13 -0.04 2.03 2.12 3hpsB1 PRO 162 HG3 -0.06 0.01 0.13 -0.04 2.03 2.06 3hpsB1 PRO 162 HD2 -0.11 0.07 0.30 -0.04 3.68 3.90 3hpsB1 PRO 162 HD3 -0.09 0.18 0.28 -0.04 3.65 3.98 3hpsB1 ARG 163 H -0.20 0.26 -0.02 -0.55 8.46 7.94 3hpsB1 ARG 163 HA -0.36 0.26 0.63 -0.75 4.34 4.12 3hpsB1 ARG 163 HB2 -0.15 0.03 0.05 -0.04 1.90 1.80 3hpsB1 ARG 163 HB3 -0.14 0.03 -0.08 -0.04 1.80 1.57 3hpsB1 ARG 163 HG2 -0.11 -0.07 0.03 -0.04 1.67 1.49 3hpsB1 ARG 163 HG3 -0.10 -0.10 -0.11 -0.04 1.67 1.33 3hpsB1 ARG 163 HD2 -0.05 0.14 -0.20 -0.04 3.22 3.07 3hpsB1 ARG 163 HD3 -0.06 -0.05 -0.14 -0.04 3.22 2.93 3hpsB1 ALA 164 H -0.30 0.57 0.25 -0.55 8.40 8.36 3hpsB1 ALA 164 HA -0.11 0.14 0.58 -0.75 4.34 4.20 3hpsB1 ALA 164 HB3 -0.17 0.00 -0.13 -0.04 1.41 1.07 3hpsB1 ILE 165 H -0.02 0.75 0.29 -0.55 8.25 8.72 3hpsB1 ILE 165 HA -0.04 0.29 0.90 -0.75 4.18 4.57 3hpsB1 ILE 165 HB 0.01 -0.11 0.06 -0.04 1.89 1.82 3hpsB1 ILE 165 HG12 -0.04 0.04 -0.19 -0.04 1.49 1.26 3hpsB1 ILE 165 HG13 -0.04 0.02 -0.25 -0.04 1.21 0.89 3hpsB1 ILE 165 HG23 0.02 -0.03 -0.46 -0.04 0.93 0.41 3hpsB1 ILE 165 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.64 3hpsB1 VAL 166 H 0.03 0.77 0.26 -0.55 8.24 8.75 3hpsB1 VAL 166 HA 0.12 0.09 0.86 -0.75 4.13 4.45 3hpsB1 VAL 166 HB 0.38 0.06 0.17 -0.04 2.12 2.69 3hpsB1 VAL 166 HG13 0.21 -0.03 -0.16 -0.04 0.97 0.95 3hpsB1 VAL 166 HG23 -0.38 0.01 -0.15 -0.04 0.95 0.40 3hpsB1 HIS 167 H 0.22 0.69 0.27 -0.55 8.41 9.05 3hpsB1 HIS 167 HA 0.09 0.29 0.91 -0.75 4.63 5.16 3hpsB1 HIS 167 HB2 0.02 -0.02 -0.13 -0.04 3.26 3.10 3hpsB1 HIS 167 HB3 0.01 0.01 0.03 -0.04 3.20 3.21 3hpsB1 HIS 167 HD2 -0.11 0.33 -0.28 -0.04 6.97 6.87 3hpsB1 HIS 167 HE1 -0.23 -0.08 -0.20 -0.04 7.75 7.20 3hpsB1 PHE 168 H 0.13 0.61 0.36 -0.55 8.34 8.89 3hpsB1 PHE 168 HA 0.11 0.41 1.10 -0.75 4.62 5.49 3hpsB1 PHE 168 HB2 0.12 -0.07 -0.03 -0.04 3.15 3.12 3hpsB1 PHE 168 HB3 0.15 0.01 -0.11 -0.04 3.06 3.07 3hpsB1 PHE 168 HD2 0.24 -0.01 -0.12 -0.04 7.28 7.35 3hpsB1 PHE 168 HE2 0.04 0.04 -0.05 -0.04 7.38 7.37 3hpsB1 PHE 168 HZ -0.00 0.02 -0.06 -0.04 7.32 7.23 3hpsB1 TYR 169 H 0.11 0.36 0.32 -0.55 8.29 8.53 3hpsB1 TYR 169 HA -0.16 0.19 0.90 -0.75 4.56 4.73 3hpsB1 TYR 169 HB2 -0.16 0.04 0.12 -0.04 3.06 3.02 3hpsB1 TYR 169 HB3 -0.26 0.02 -0.26 -0.04 2.98 2.44 3hpsB1 TYR 169 HD2 -0.14 0.04 -0.19 -0.04 7.15 6.81 3hpsB1 TYR 169 HE2 -0.14 -0.04 -0.22 -0.04 6.85 6.41 3hpsB1 ASN 170 H 0.11 0.48 0.36 -0.55 8.53 8.93 3hpsB1 ASN 170 HA -0.08 0.06 0.33 -0.75 4.76 4.30 3hpsB1 ASN 170 HB2 -0.05 -0.00 0.16 -0.04 2.88 2.94 3hpsB1 ASN 170 HB3 0.02 0.10 0.05 -0.04 2.79 2.92 3hpsB1 ASN 170 HD21 0.02 0.15 -0.04 -0.04 7.03 7.12 3hpsB1 ASN 170 HD22 -0.13 -0.00 -0.02 -0.04 7.74 7.54 3hpsB1 SER 171 H 0.14 0.15 0.12 -0.55 8.46 8.32 3hpsB1 SER 171 HA 0.17 0.00 0.62 -0.75 4.49 4.52 3hpsB1 SER 171 HB2 0.26 0.00 0.04 -0.04 3.95 4.21 3hpsB1 SER 171 HB3 0.42 0.00 0.06 -0.04 3.93 4.37 3hpsB1 THR 172 H 0.14 0.57 0.18 -0.55 8.28 8.62 3hpsB1 THR 172 HA 0.15 0.23 0.84 -0.75 4.39 4.86 3hpsB1 THR 172 HB 0.28 -0.02 0.01 -0.04 4.32 4.55 3hpsB1 THR 172 HG23 0.12 0.04 -0.18 -0.04 1.22 1.16 3hpsB1 SER 173 H 0.14 -0.03 -0.03 -0.55 8.46 8.00 3hpsB1 SER 173 HA 0.09 0.16 -0.01 -0.75 4.49 3.97 3hpsB1 SER 173 HB2 0.06 0.13 0.11 -0.04 3.95 4.21 3hpsB1 SER 173 HB3 0.10 0.11 0.13 -0.04 3.93 4.22 3hpsB1 ILE 174 H 0.02 0.69 0.36 -0.55 8.25 8.76 3hpsB1 ILE 174 HA -0.02 0.06 0.47 -0.75 4.18 3.93 3hpsB1 ILE 174 HB -0.03 0.06 0.29 -0.04 1.89 2.17 3hpsB1 ILE 174 HG12 -0.06 -0.04 0.15 -0.04 1.49 1.49 3hpsB1 ILE 174 HG13 -0.03 -0.09 0.28 -0.04 1.21 1.33 3hpsB1 ILE 174 HG23 -0.04 0.02 -0.03 -0.04 0.93 0.84 3hpsB1 ILE 174 HD13 -0.08 0.02 0.09 -0.04 0.88 0.87 3hpsB1 LEU 175 H 0.02 0.15 -0.05 -0.55 8.37 7.94 3hpsB1 LEU 175 HA 0.01 0.14 0.34 -0.75 4.35 4.08 3hpsB1 LEU 175 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 3hpsB1 LEU 175 HB3 0.04 -0.09 0.08 -0.04 1.64 1.63 3hpsB1 LEU 175 HG 0.03 -0.05 -0.23 -0.04 1.64 1.36 3hpsB1 LEU 175 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 3hpsB1 LEU 175 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3hpsB1 GLN 176 H 0.09 0.04 -0.25 -0.55 8.47 7.81 3hpsB1 GLN 176 HA 0.09 0.04 0.56 -0.75 4.36 4.29 3hpsB1 GLN 176 HB2 0.21 -0.03 -0.04 -0.04 2.15 2.25 3hpsB1 GLN 176 HB3 0.35 0.03 -0.05 -0.04 2.02 2.31 3hpsB1 GLN 176 HG2 0.08 0.06 -0.04 -0.04 2.40 2.46 3hpsB1 GLN 176 HG3 0.11 -0.04 -0.01 -0.04 2.39 2.40 3hpsB1 GLN 176 HE21 0.13 0.02 -0.05 -0.04 6.97 7.03 3hpsB1 GLN 176 HE22 0.10 -0.02 -0.05 -0.04 7.69 7.69 3hpsB1 ARG 177 H 0.12 0.70 -0.23 -0.55 8.46 8.50 3hpsB1 ARG 177 HA 0.22 -0.03 0.37 -0.75 4.34 4.14 3hpsB1 ARG 177 HB2 0.01 0.10 0.08 -0.04 1.90 2.05 3hpsB1 ARG 177 HB3 0.01 0.09 0.01 -0.04 1.80 1.87 3hpsB1 ARG 177 HG2 0.05 -0.08 -0.10 -0.04 1.67 1.49 3hpsB1 ARG 177 HG3 0.06 0.33 -0.27 -0.04 1.67 1.74 3hpsB1 ARG 177 HD2 -0.07 -0.05 -0.13 -0.04 3.22 2.92 3hpsB1 ARG 177 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 3hpsB1 ARG 178 H 0.05 0.41 -0.28 -0.55 8.46 8.09 3hpsB1 ARG 178 HA 0.03 0.07 0.50 -0.75 4.34 4.18 3hpsB1 ARG 178 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 3hpsB1 ARG 178 HB3 0.01 0.04 0.18 -0.04 1.80 1.99 3hpsB1 ARG 178 HG2 0.00 0.01 -0.22 -0.04 1.67 1.42 3hpsB1 ARG 178 HG3 0.00 -0.02 0.02 -0.04 1.67 1.62 3hpsB1 ARG 178 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3hpsB1 ARG 178 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 3hpsB1 VAL 179 H 0.03 0.53 0.15 -0.55 8.24 8.40 3hpsB1 VAL 179 HA 0.00 0.23 0.68 -0.75 4.13 4.29 3hpsB1 VAL 179 HB -0.01 0.01 0.06 -0.04 2.12 2.14 3hpsB1 VAL 179 HG13 -0.00 0.00 -0.03 -0.04 0.97 0.90 3hpsB1 VAL 179 HG23 0.00 0.06 -0.09 -0.04 0.95 0.88 3hpsB1 VAL 180 H 0.01 0.25 0.12 -0.55 8.24 8.07 3hpsB1 VAL 180 HA -0.15 0.17 0.81 -0.75 4.13 4.20 3hpsB1 VAL 180 HB -0.15 -0.01 0.18 -0.04 2.12 2.10 3hpsB1 VAL 180 HG13 -0.61 -0.01 -0.08 -0.04 0.97 0.23 3hpsB1 VAL 180 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.82 3hpsB1 PHE 181 H 0.13 0.51 0.09 -0.55 8.34 8.52 3hpsB1 PHE 181 HA 0.02 0.17 0.72 -0.75 4.62 4.77 3hpsB1 PHE 181 HB2 0.03 0.05 0.07 -0.04 3.15 3.26 3hpsB1 PHE 181 HB3 0.03 -0.04 -0.01 -0.04 3.06 2.99 3hpsB1 PHE 181 HD2 0.04 0.06 -0.17 -0.04 7.28 7.17 3hpsB1 PHE 181 HE2 0.04 -0.08 -0.04 -0.04 7.38 7.26 3hpsB1 PHE 181 HZ 0.04 -0.10 0.01 -0.04 7.32 7.23 3hpsB1 ARG 182 H 0.08 0.06 -0.39 -0.55 8.46 7.66 3hpsB1 ARG 182 HA 0.05 0.15 0.39 -0.75 4.34 4.17 3hpsB1 ARG 182 HB2 0.03 0.05 -0.01 -0.04 1.90 1.93 3hpsB1 ARG 182 HB3 0.02 -0.09 0.17 -0.04 1.80 1.87 3hpsB1 ARG 182 HG2 0.01 0.31 0.12 -0.04 1.67 2.08 3hpsB1 ARG 182 HG3 0.00 -0.00 -0.29 -0.04 1.67 1.34 3hpsB1 ARG 182 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 3hpsB1 ARG 182 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.17 3hpsB1 ALA 183 H 0.09 0.61 0.07 -0.55 8.40 8.62 3hpsB1 ALA 183 HA 0.05 0.15 0.86 -0.75 4.34 4.63 3hpsB1 ALA 183 HB3 0.09 0.00 -0.13 -0.04 1.41 1.33 3hpsB1 ASN 184 H 0.01 0.09 0.15 -0.55 8.53 8.24 3hpsB1 ASN 184 HA -0.03 0.26 0.70 -0.75 4.76 4.93 3hpsB1 ASN 184 HB2 -0.02 -0.06 0.20 -0.04 2.88 2.96 3hpsB1 ASN 184 HB3 -0.01 0.14 0.10 -0.04 2.79 2.98 3hpsB1 ASN 184 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 3hpsB1 ASN 184 HD22 0.00 0.10 0.05 -0.04 7.74 7.84 3hpsB1 ARG 185 H -0.07 0.20 0.16 -0.55 8.46 8.21 3hpsB1 ARG 185 HA -0.16 0.13 0.34 -0.75 4.34 3.90 3hpsB1 ARG 185 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.95 3hpsB1 ARG 185 HB3 0.01 0.05 0.03 -0.04 1.80 1.85 3hpsB1 ARG 185 HG2 -0.80 0.03 0.05 -0.04 1.67 0.91 3hpsB1 ARG 185 HG3 -0.25 -0.01 0.10 -0.04 1.67 1.46 3hpsB1 ARG 185 HD2 -0.19 0.03 0.03 -0.04 3.22 3.06 3hpsB1 ARG 185 HD3 -0.09 0.01 0.05 -0.04 3.22 3.14 3hpsB1 ALA 186 H 0.02 0.10 -0.09 -0.55 8.40 7.88 3hpsB1 ALA 186 HA 0.07 0.12 0.39 -0.75 4.34 4.16 3hpsB1 ALA 186 HB3 0.02 0.03 0.03 -0.04 1.41 1.46 3hpsB1 GLU 187 H 0.02 0.06 -0.32 -0.55 8.60 7.81 3hpsB1 GLU 187 HA 0.01 0.09 0.32 -0.75 4.29 3.96 3hpsB1 GLU 187 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 3hpsB1 GLU 187 HB3 0.02 0.08 -0.01 -0.04 1.99 2.04 3hpsB1 GLU 187 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 3hpsB1 GLU 187 HG3 0.01 -0.09 0.01 -0.04 2.34 2.24 3hpsB1 VAL 188 H 0.03 0.40 -0.23 -0.55 8.24 7.89 3hpsB1 VAL 188 HA -0.11 0.05 0.39 -0.75 4.13 3.70 3hpsB1 VAL 188 HB 0.13 0.06 0.06 -0.04 2.12 2.32 3hpsB1 VAL 188 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.84 3hpsB1 VAL 188 HG23 -0.13 0.01 -0.07 -0.04 0.95 0.72 3hpsB1 GLN 189 H 0.12 0.54 -0.14 -0.55 8.47 8.44 3hpsB1 GLN 189 HA -0.02 0.01 0.52 -0.75 4.36 4.12 3hpsB1 GLN 189 HB2 0.07 0.02 0.09 -0.04 2.15 2.29 3hpsB1 GLN 189 HB3 0.05 0.08 0.14 -0.04 2.02 2.25 3hpsB1 GLN 189 HG2 -0.03 -0.01 -0.20 -0.04 2.40 2.11 3hpsB1 GLN 189 HG3 -0.09 -0.03 0.06 -0.04 2.39 2.28 3hpsB1 GLN 189 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 3hpsB1 GLN 189 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.57 3hpsB1 ALA 190 H 0.01 0.58 -0.13 -0.55 8.40 8.32 3hpsB1 ALA 190 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 3hpsB1 ALA 190 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 3hpsB1 ILE 191 H -0.02 0.37 -0.32 -0.55 8.25 7.73 3hpsB1 ILE 191 HA -0.01 0.03 0.47 -0.75 4.18 3.92 3hpsB1 ILE 191 HB -0.05 0.19 0.14 -0.04 1.89 2.12 3hpsB1 ILE 191 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.43 3hpsB1 ILE 191 HG13 -0.04 0.16 0.08 -0.04 1.21 1.37 3hpsB1 ILE 191 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.76 3hpsB1 ILE 191 HD13 -0.18 -0.02 0.01 -0.04 0.88 0.65 3hpsB1 ALA 192 H 0.01 0.34 -0.19 -0.55 8.40 8.00 3hpsB1 ALA 192 HA 0.17 -0.01 0.38 -0.75 4.34 4.14 3hpsB1 ALA 192 HB3 -0.13 0.03 0.06 -0.04 1.41 1.33 3hpsB1 THR 193 H -0.04 0.59 0.02 -0.55 8.28 8.30 3hpsB1 THR 193 HA -0.04 0.07 0.36 -0.75 4.39 4.02 3hpsB1 THR 193 HB -0.04 0.03 0.01 -0.04 4.32 4.27 3hpsB1 THR 193 HG23 -0.06 0.03 -0.16 -0.04 1.22 1.00 3hpsB1 ASP 194 H -0.03 0.64 -0.16 -0.55 8.40 8.30 3hpsB1 ASP 194 HA -0.06 0.02 0.53 -0.75 4.63 4.36 3hpsB1 ASP 194 HB2 -0.03 0.16 0.18 -0.04 2.71 2.98 3hpsB1 ASP 194 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.56 3hpsB1 GLY 195 H -0.05 0.50 -0.13 -0.55 8.43 8.20 3hpsB1 GLY 195 HA2 -0.18 0.05 0.51 -0.51 4.01 3.88 3hpsB1 GLY 195 HA3 -0.18 0.04 0.30 -0.51 4.01 3.66 3hpsB1 ALA 196 H -0.18 0.45 -0.18 -0.55 8.40 7.95 3hpsB1 ALA 196 HA -0.64 0.02 0.33 -0.75 4.34 3.30 3hpsB1 ALA 196 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3hpsB1 ARG 197 H -0.15 0.59 -0.08 -0.55 8.46 8.27 3hpsB1 ARG 197 HA -0.13 0.07 0.47 -0.75 4.34 4.00 3hpsB1 ARG 197 HB2 -0.10 0.07 0.22 -0.04 1.90 2.05 3hpsB1 ARG 197 HB3 -0.09 -0.06 0.02 -0.04 1.80 1.63 3hpsB1 ARG 197 HG2 -0.07 0.02 0.05 -0.04 1.67 1.63 3hpsB1 ARG 197 HG3 -0.07 0.10 0.07 -0.04 1.67 1.73 3hpsB1 ARG 197 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.10 3hpsB1 ARG 197 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3hpsB1 LYS 198 H -0.18 0.59 -0.20 -0.55 8.42 8.08 3hpsB1 LYS 198 HA -0.15 -0.03 0.39 -0.75 4.32 3.78 3hpsB1 LYS 198 HB2 -0.12 0.02 0.14 -0.04 1.87 1.87 3hpsB1 LYS 198 HB3 -0.17 0.15 0.16 -0.04 1.79 1.89 3hpsB1 LYS 198 HG2 -0.07 -0.08 0.06 -0.04 1.46 1.32 3hpsB1 LYS 198 HG3 -0.13 -0.01 -0.14 -0.04 1.46 1.14 3hpsB1 LYS 198 HD2 -0.12 0.00 0.07 -0.04 1.69 1.59 3hpsB1 LYS 198 HD3 -0.08 -0.03 0.04 -0.04 1.68 1.57 3hpsB1 LYS 198 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3hpsB1 LYS 198 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 3hpsB1 CYS 199 H -0.34 0.60 -0.13 -0.55 8.50 8.09 3hpsB1 CYS 199 HA -0.14 -0.04 0.42 -0.75 4.58 4.07 3hpsB1 CYS 199 HB2 -0.63 0.15 0.13 -0.04 2.97 2.58 3hpsB1 CYS 199 HB3 -0.64 -0.00 -0.07 -0.04 2.97 2.22 3hpsB1 VAL 200 H -0.28 0.50 -0.19 -0.55 8.24 7.73 3hpsB1 VAL 200 HA -0.07 0.06 0.44 -0.75 4.13 3.80 3hpsB1 VAL 200 HB -0.13 0.06 0.16 -0.04 2.12 2.17 3hpsB1 VAL 200 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 3hpsB1 VAL 200 HG23 -0.15 0.07 -0.04 -0.04 0.95 0.80 3hpsB1 GLU 201 H -0.17 0.50 -0.15 -0.55 8.60 8.23 3hpsB1 GLU 201 HA -0.11 0.02 0.45 -0.75 4.29 3.89 3hpsB1 GLU 201 HB2 -0.11 -0.02 0.09 -0.04 2.09 2.01 3hpsB1 GLU 201 HB3 -0.16 0.11 0.17 -0.04 1.99 2.06 3hpsB1 GLU 201 HG2 -0.14 0.01 -0.34 -0.04 2.34 1.83 3hpsB1 GLU 201 HG3 -0.09 -0.04 -0.01 -0.04 2.34 2.15 3hpsB1 GLN 202 H -0.39 0.64 -0.07 -0.55 8.47 8.10 3hpsB1 GLN 202 HA -0.35 -0.01 0.51 -0.75 4.36 3.75 3hpsB1 GLN 202 HB2 -1.69 0.08 0.09 -0.04 2.15 0.59 3hpsB1 GLN 202 HB3 -1.70 -0.04 -0.04 -0.04 2.02 0.20 3hpsB1 GLN 202 HG2 -0.35 0.10 0.02 -0.04 2.40 2.13 3hpsB1 GLN 202 HG3 -0.41 -0.08 -0.15 -0.04 2.39 1.71 3hpsB1 GLN 202 HE21 -0.08 -0.03 -0.04 -0.04 6.97 6.78 3hpsB1 GLN 202 HE22 -0.16 0.00 -0.10 -0.04 7.69 7.39 3hpsB1 ALA 203 H -0.39 0.67 -0.13 -0.55 8.40 8.00 3hpsB1 ALA 203 HA -0.49 0.02 0.38 -0.75 4.34 3.49 3hpsB1 ALA 203 HB3 0.25 0.03 0.07 -0.04 1.41 1.71 3hpsB1 ALA 204 H -0.06 0.38 -0.33 -0.55 8.40 7.85 3hpsB1 ALA 204 HA 0.08 0.05 0.43 -0.75 4.34 4.15 3hpsB1 ALA 204 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 3hpsB1 LYS 205 H -0.10 0.32 -0.33 -0.55 8.42 7.76 3hpsB1 LYS 205 HA -0.12 0.02 0.61 -0.75 4.32 4.07 3hpsB1 LYS 205 HB2 -0.26 0.18 0.14 -0.04 1.87 1.89 3hpsB1 LYS 205 HB3 -0.47 -0.10 0.08 -0.04 1.79 1.26 3hpsB1 LYS 205 HG2 -0.14 -0.06 0.03 -0.04 1.46 1.25 3hpsB1 LYS 205 HG3 -0.14 0.19 0.05 -0.04 1.46 1.52 3hpsB1 LYS 205 HD2 -0.15 -0.02 -0.02 -0.04 1.69 1.46 3hpsB1 LYS 205 HD3 -0.18 -0.05 0.01 -0.04 1.68 1.43 3hpsB1 LYS 205 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 3hpsB1 LYS 205 HE3 -0.10 0.03 -0.04 -0.04 2.99 2.85 3hpsB1 TYR 206 H 0.23 0.43 -0.51 -0.55 8.29 7.89 3hpsB1 TYR 206 HA 0.20 0.10 0.89 -0.75 4.56 5.00 3hpsB1 TYR 206 HB2 0.62 0.08 0.11 -0.04 3.06 3.83 3hpsB1 TYR 206 HB3 0.62 -0.08 0.09 -0.04 2.98 3.57 3hpsB1 TYR 206 HD2 0.06 0.13 -0.06 -0.04 7.15 7.23 3hpsB1 TYR 206 HE2 0.04 -0.06 -0.07 -0.04 6.85 6.72 3hpsB1 PRO 207 HA 0.23 0.20 0.33 -0.51 4.44 4.69 3hpsB1 PRO 207 HB2 0.08 -0.03 0.05 -0.04 2.28 2.34 3hpsB1 PRO 207 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 3hpsB1 PRO 207 HG2 0.08 -0.03 -0.01 -0.04 2.03 2.02 3hpsB1 PRO 207 HG3 0.05 0.00 0.02 -0.04 2.03 2.07 3hpsB1 PRO 207 HD2 0.11 0.05 0.07 -0.04 3.68 3.86 3hpsB1 PRO 207 HD3 0.07 0.24 -0.35 -0.04 3.65 3.56 3hpsB1 GLY 208 H 0.18 0.04 -0.40 -0.55 8.43 7.71 3hpsB1 GLY 208 HA2 0.03 0.08 0.52 -0.51 4.01 4.13 3hpsB1 GLY 208 HA3 0.06 -0.07 0.27 -0.51 4.01 3.76 3hpsB1 THR 209 H 0.04 0.38 -0.36 -0.55 8.28 7.80 3hpsB1 THR 209 HA -0.32 0.28 0.74 -0.75 4.39 4.34 3hpsB1 THR 209 HB -0.89 0.01 -0.02 -0.04 4.32 3.37 3hpsB1 THR 209 HG23 -1.59 -0.04 -0.50 -0.04 1.22 -0.95 3hpsB1 GLN 210 H -0.32 0.76 0.19 -0.55 8.47 8.54 3hpsB1 GLN 210 HA -0.12 0.08 0.77 -0.75 4.36 4.33 3hpsB1 GLN 210 HB2 -0.17 0.04 0.33 -0.04 2.15 2.31 3hpsB1 GLN 210 HB3 -0.10 -0.02 0.07 -0.04 2.02 1.94 3hpsB1 GLN 210 HG2 -0.09 0.06 0.04 -0.04 2.40 2.37 3hpsB1 GLN 210 HG3 -0.07 -0.06 0.05 -0.04 2.39 2.27 3hpsB1 GLN 210 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.91 3hpsB1 GLN 210 HE22 -0.03 0.04 -0.13 -0.04 7.69 7.53 3hpsB1 TRP 211 H 0.06 0.23 0.10 -0.55 7.97 7.82 3hpsB1 TRP 211 HA -0.18 0.12 0.73 -0.75 4.62 4.53 3hpsB1 TRP 211 HB2 -0.00 -0.01 0.07 -0.04 3.23 3.25 3hpsB1 TRP 211 HB3 -0.30 -0.04 -0.00 -0.04 3.23 2.85 3hpsB1 TRP 211 HD1 0.17 0.05 0.09 -0.04 7.22 7.48 3hpsB1 TRP 211 HE1 0.28 0.38 0.17 -0.04 10.20 10.98 3hpsB1 TRP 211 HE3 -0.29 0.02 -0.09 -0.04 7.59 7.19 3hpsB1 TRP 211 HZ2 0.01 -0.03 -0.09 -0.04 7.44 7.29 3hpsB1 TRP 211 HZ3 -0.41 -0.07 -0.17 -0.04 7.13 6.43 3hpsB1 TRP 211 HH2 -0.25 0.06 -0.15 -0.04 7.19 6.80 3hpsB1 ARG 212 H -0.15 0.58 0.45 -0.55 8.46 8.79 3hpsB1 ARG 212 HA -0.25 0.22 0.79 -0.75 4.34 4.34 3hpsB1 ARG 212 HB2 -0.10 -0.05 -0.00 -0.04 1.90 1.70 3hpsB1 ARG 212 HB3 -0.08 0.01 0.04 -0.04 1.80 1.73 3hpsB1 ARG 212 HG2 -0.06 0.10 -0.07 -0.04 1.67 1.59 3hpsB1 ARG 212 HG3 -0.10 0.02 -0.42 -0.04 1.67 1.13 3hpsB1 ARG 212 HD2 -0.05 0.02 -0.09 -0.04 3.22 3.06 3hpsB1 ARG 212 HD3 -0.07 -0.06 -0.15 -0.04 3.22 2.91 3hpsB1 PHE 213 H 0.01 0.30 0.20 -0.55 8.34 8.30 3hpsB1 PHE 213 HA 0.18 0.25 1.10 -0.75 4.62 5.39 3hpsB1 PHE 213 HB2 0.13 0.01 0.06 -0.04 3.15 3.32 3hpsB1 PHE 213 HB3 0.34 -0.02 0.02 -0.04 3.06 3.36 3hpsB1 PHE 213 HD2 0.23 0.08 -0.01 -0.04 7.28 7.53 3hpsB1 PHE 213 HE2 0.22 0.02 -0.10 -0.04 7.38 7.48 3hpsB1 PHE 213 HZ 0.18 0.06 -0.15 -0.04 7.32 7.38 3hpsB1 GLU 214 H 0.26 0.64 0.31 -0.55 8.60 9.27 3hpsB1 GLU 214 HA -0.06 0.30 0.83 -0.75 4.29 4.60 3hpsB1 GLU 214 HB2 -0.12 0.04 -0.11 -0.04 2.09 1.86 3hpsB1 GLU 214 HB3 -0.12 -0.10 -0.00 -0.04 1.99 1.73 3hpsB1 GLU 214 HG2 -0.59 -0.07 -0.39 -0.04 2.34 1.26 3hpsB1 GLU 214 HG3 -0.24 0.08 -0.16 -0.04 2.34 1.98 3hpsB1 TYR 215 H 0.01 0.70 0.32 -0.55 8.29 8.77 3hpsB1 TYR 215 HA -0.47 0.38 1.03 -0.75 4.56 4.74 3hpsB1 TYR 215 HB2 -0.51 0.03 0.01 -0.04 3.06 2.55 3hpsB1 TYR 215 HB3 0.18 0.02 0.12 -0.04 2.98 3.27 3hpsB1 TYR 215 HD2 -0.28 0.04 -0.10 -0.04 7.15 6.77 3hpsB1 TYR 215 HE2 0.01 -0.08 -0.15 -0.04 6.85 6.59 3hpsB1 SER 216 H -0.52 0.42 0.26 -0.55 8.46 8.08 3hpsB1 SER 216 HA -0.31 0.42 0.95 -0.75 4.49 4.80 3hpsB1 SER 216 HB2 -0.07 -0.11 0.02 -0.04 3.95 3.75 3hpsB1 SER 216 HB3 -0.12 -0.04 -0.14 -0.04 3.93 3.59 3hpsB1 PRO 217 HA 0.00 0.17 0.82 -0.51 4.44 4.91 3hpsB1 PRO 217 HB2 0.15 -0.05 0.07 -0.04 2.28 2.41 3hpsB1 PRO 217 HB3 0.17 0.06 0.10 -0.04 2.02 2.31 3hpsB1 PRO 217 HG2 0.10 -0.07 0.17 -0.04 2.03 2.20 3hpsB1 PRO 217 HG3 0.07 0.09 0.07 -0.04 2.03 2.21 3hpsB1 PRO 217 HD2 -0.14 0.44 0.30 -0.04 3.68 4.25 3hpsB1 PRO 217 HD3 -0.13 0.16 0.01 -0.04 3.65 3.64 3hpsB1 GLU 218 H 0.08 0.66 0.17 -0.55 8.60 8.97 3hpsB1 GLU 218 HA 0.04 0.06 0.27 -0.75 4.29 3.91 3hpsB1 GLU 218 HB2 0.26 0.12 -0.12 -0.04 2.09 2.32 3hpsB1 GLU 218 HB3 0.22 -0.17 -0.27 -0.04 1.99 1.74 3hpsB1 GLU 218 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 3hpsB1 GLU 218 HG3 -0.01 0.08 -0.10 -0.04 2.34 2.28 3hpsB1 SER 219 H 0.10 0.14 0.19 -0.55 8.46 8.35 3hpsB1 SER 219 HA 0.12 -0.08 0.38 -0.75 4.49 4.16 3hpsB1 SER 219 HB2 0.13 0.02 0.21 -0.04 3.95 4.27 3hpsB1 SER 219 HB3 0.10 -0.02 0.23 -0.04 3.93 4.20 3hpsB1 TYR 220 H 0.25 0.27 -0.00 -0.55 8.29 8.26 3hpsB1 TYR 220 HA 0.09 0.04 0.39 -0.75 4.56 4.33 3hpsB1 TYR 220 HB2 0.07 0.22 0.20 -0.04 3.06 3.51 3hpsB1 TYR 220 HB3 0.11 0.13 0.18 -0.04 2.98 3.35 3hpsB1 TYR 220 HD2 0.16 -0.01 -0.21 -0.04 7.15 7.05 3hpsB1 TYR 220 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.73 3hpsB1 THR 221 H 0.19 0.08 -0.09 -0.55 8.28 7.90 3hpsB1 THR 221 HA -0.16 0.19 0.40 -0.75 4.39 4.06 3hpsB1 THR 221 HB 0.13 -0.04 0.16 -0.04 4.32 4.53 3hpsB1 THR 221 HG23 0.28 0.02 0.03 -0.04 1.22 1.51 3hpsB1 GLY 222 H 0.07 0.32 -0.45 -0.55 8.43 7.82 3hpsB1 GLY 222 HA2 0.04 0.19 0.75 -0.51 4.01 4.49 3hpsB1 GLY 222 HA3 0.06 -0.12 0.36 -0.51 4.01 3.80 3hpsB1 THR 223 H -0.05 0.53 -0.30 -0.55 8.28 7.92 3hpsB1 THR 223 HA 0.04 -0.01 0.76 -0.75 4.39 4.42 3hpsB1 THR 223 HB 0.03 0.15 0.04 -0.04 4.32 4.50 3hpsB1 THR 223 HG23 0.23 0.07 -0.12 -0.04 1.22 1.36 3hpsB1 GLU 224 H 0.02 0.12 0.13 -0.55 8.60 8.31 3hpsB1 GLU 224 HA -0.09 0.14 0.48 -0.75 4.29 4.07 3hpsB1 GLU 224 HB2 0.05 -0.17 0.11 -0.04 2.09 2.04 3hpsB1 GLU 224 HB3 -0.05 0.01 0.07 -0.04 1.99 1.98 3hpsB1 GLU 224 HG2 -0.06 0.07 0.06 -0.04 2.34 2.38 3hpsB1 GLU 224 HG3 -0.07 0.12 0.06 -0.04 2.34 2.40 3hpsB1 LEU 225 H -0.19 0.22 0.16 -0.55 8.37 8.01 3hpsB1 LEU 225 HA 0.00 0.11 0.41 -0.75 4.35 4.12 3hpsB1 LEU 225 HB2 -0.86 -0.02 0.11 -0.04 1.64 0.83 3hpsB1 LEU 225 HB3 -0.61 0.06 -0.00 -0.04 1.64 1.05 3hpsB1 LEU 225 HG -0.26 -0.00 0.09 -0.04 1.64 1.43 3hpsB1 LEU 225 HD13 -0.22 0.02 0.05 -0.04 0.93 0.74 3hpsB1 LEU 225 HD23 -0.06 0.02 -0.00 -0.04 0.89 0.81 3hpsB1 GLU 226 H -0.18 0.11 -0.15 -0.55 8.60 7.83 3hpsB1 GLU 226 HA 0.30 0.14 0.31 -0.75 4.29 4.29 3hpsB1 GLU 226 HB2 0.14 0.06 0.04 -0.04 2.09 2.28 3hpsB1 GLU 226 HB3 0.03 0.06 0.06 -0.04 1.99 2.11 3hpsB1 GLU 226 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 3hpsB1 GLU 226 HG3 -0.04 -0.12 0.03 -0.04 2.34 2.17 3hpsB1 TYR 227 H 0.15 0.08 -0.36 -0.55 8.29 7.62 3hpsB1 TYR 227 HA 0.04 0.08 0.61 -0.75 4.56 4.54 3hpsB1 TYR 227 HB2 0.01 -0.03 0.07 -0.04 3.06 3.06 3hpsB1 TYR 227 HB3 0.01 0.08 0.07 -0.04 2.98 3.10 3hpsB1 TYR 227 HD2 0.02 0.03 -0.02 -0.04 7.15 7.14 3hpsB1 TYR 227 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 3hpsB1 ALA 228 H 0.13 0.57 -0.08 -0.55 8.40 8.47 3hpsB1 ALA 228 HA -0.01 -0.02 0.42 -0.75 4.34 3.97 3hpsB1 ALA 228 HB3 0.25 0.03 0.05 -0.04 1.41 1.70 3hpsB1 LYS 229 H 0.18 0.61 -0.22 -0.55 8.42 8.43 3hpsB1 LYS 229 HA -0.00 0.03 0.33 -0.75 4.32 3.92 3hpsB1 LYS 229 HB2 0.34 0.01 0.00 -0.04 1.87 2.17 3hpsB1 LYS 229 HB3 0.32 0.05 0.10 -0.04 1.79 2.22 3hpsB1 LYS 229 HG2 0.05 -0.02 -0.29 -0.04 1.46 1.15 3hpsB1 LYS 229 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.28 3hpsB1 LYS 229 HD2 -0.21 0.03 -0.33 -0.04 1.69 1.13 3hpsB1 LYS 229 HD3 0.20 -0.07 -0.09 -0.04 1.68 1.67 3hpsB1 LYS 229 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 3hpsB1 LYS 229 HE3 0.04 -0.08 -0.06 -0.04 2.99 2.85 3hpsB1 GLN 230 H 0.04 0.47 -0.15 -0.55 8.47 8.28 3hpsB1 GLN 230 HA -0.01 0.02 0.34 -0.75 4.36 3.96 3hpsB1 GLN 230 HB2 0.07 0.07 0.16 -0.04 2.15 2.41 3hpsB1 GLN 230 HB3 -0.04 0.05 0.20 -0.04 2.02 2.19 3hpsB1 GLN 230 HG2 -0.02 -0.01 -0.20 -0.04 2.40 2.13 3hpsB1 GLN 230 HG3 0.03 0.00 0.02 -0.04 2.39 2.40 3hpsB1 GLN 230 HE21 0.23 -0.10 -0.08 -0.04 6.97 6.98 3hpsB1 GLN 230 HE22 0.12 0.02 -0.10 -0.04 7.69 7.69 3hpsB1 VAL 231 H -0.28 0.58 -0.16 -0.55 8.24 7.83 3hpsB1 VAL 231 HA -0.20 0.00 0.44 -0.75 4.13 3.62 3hpsB1 VAL 231 HB -0.22 0.09 0.12 -0.04 2.12 2.07 3hpsB1 VAL 231 HG13 -0.16 -0.01 -0.08 -0.04 0.97 0.68 3hpsB1 VAL 231 HG23 -0.77 0.03 0.01 -0.04 0.95 0.17 3hpsB1 CYS 232 H -0.20 0.63 -0.01 -0.55 8.50 8.37 3hpsB1 CYS 232 HA -0.39 -0.02 0.39 -0.75 4.58 3.81 3hpsB1 CYS 232 HB2 -0.48 0.08 0.14 -0.04 2.97 2.67 3hpsB1 CYS 232 HB3 -1.89 0.02 -0.05 -0.04 2.97 1.02 3hpsB1 ASP 233 H -0.18 0.74 -0.07 -0.55 8.40 8.35 3hpsB1 ASP 233 HA -0.00 0.04 0.40 -0.75 4.63 4.32 3hpsB1 ASP 233 HB2 -0.05 0.11 0.15 -0.04 2.71 2.88 3hpsB1 ASP 233 HB3 -0.01 -0.05 -0.04 -0.04 2.70 2.57 3hpsB1 ALA 234 H -0.08 0.49 -0.25 -0.55 8.40 8.01 3hpsB1 ALA 234 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3hpsB1 ALA 234 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 3hpsB1 VAL 235 H -0.11 0.60 -0.08 -0.55 8.24 8.11 3hpsB1 VAL 235 HA -0.02 -0.03 0.48 -0.75 4.13 3.81 3hpsB1 VAL 235 HB -0.05 0.13 0.17 -0.04 2.12 2.33 3hpsB1 VAL 235 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.93 3hpsB1 VAL 235 HG23 -0.57 0.01 -0.11 -0.04 0.95 0.24 3hpsB1 GLY 236 H 0.20 0.67 -0.12 -0.55 8.43 8.64 3hpsB1 GLY 236 HA2 0.15 0.00 0.35 -0.51 4.01 4.00 3hpsB1 GLY 236 HA3 0.24 0.10 0.27 -0.51 4.01 4.10 3hpsB1 GLU 237 H 0.05 0.41 -0.27 -0.55 8.60 8.24 3hpsB1 GLU 237 HA 0.03 0.03 0.37 -0.75 4.29 3.97 3hpsB1 GLU 237 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 3hpsB1 GLU 237 HB3 0.01 -0.06 -0.00 -0.04 1.99 1.90 3hpsB1 GLU 237 HG2 0.03 0.14 0.04 -0.04 2.34 2.50 3hpsB1 GLU 237 HG3 0.01 -0.10 -0.00 -0.04 2.34 2.21 3hpsB1 VAL 238 H 0.01 0.30 -0.31 -0.55 8.24 7.70 3hpsB1 VAL 238 HA -0.01 0.03 0.51 -0.75 4.13 3.90 3hpsB1 VAL 238 HB -0.02 0.11 0.14 -0.04 2.12 2.31 3hpsB1 VAL 238 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.57 3hpsB1 VAL 238 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 3hpsB1 ILE 239 H 0.03 0.48 0.01 -0.55 8.25 8.21 3hpsB1 ILE 239 HA -0.04 0.01 0.37 -0.75 4.18 3.76 3hpsB1 ILE 239 HB 0.07 0.01 0.08 -0.04 1.89 2.01 3hpsB1 ILE 239 HG12 0.05 0.10 0.03 -0.04 1.49 1.63 3hpsB1 ILE 239 HG13 0.13 -0.09 -0.07 -0.04 1.21 1.14 3hpsB1 ILE 239 HG23 0.19 -0.01 -0.16 -0.04 0.93 0.92 3hpsB1 ILE 239 HD13 -0.44 -0.01 -0.05 -0.04 0.88 0.34 3hpsB1 ALA 240 H 0.04 0.57 -0.23 -0.55 8.40 8.24 3hpsB1 ALA 240 HA 0.04 0.01 0.29 -0.75 4.34 3.92 3hpsB1 ALA 240 HB3 0.03 0.01 0.03 -0.04 1.41 1.45 3hpsB1 PRO 241 HA 0.06 0.22 0.50 -0.51 4.44 4.70 3hpsB1 PRO 241 HB2 0.00 0.11 0.13 -0.04 2.28 2.49 3hpsB1 PRO 241 HB3 0.02 -0.00 0.04 -0.04 2.02 2.04 3hpsB1 PRO 241 HG2 0.03 -0.01 -0.03 -0.04 2.03 1.97 3hpsB1 PRO 241 HG3 -0.02 -0.06 0.03 -0.04 2.03 1.94 3hpsB1 PRO 241 HD2 0.05 0.13 0.16 -0.04 3.68 3.98 3hpsB1 PRO 241 HD3 0.05 -0.00 0.02 -0.04 3.65 3.68 3hpsB1 THR 242 H 0.03 0.47 0.05 -0.55 8.28 8.28 3hpsB1 THR 242 HA 0.02 0.16 0.72 -0.75 4.39 4.53 3hpsB1 THR 242 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 3hpsB1 THR 242 HG23 0.03 0.06 -0.18 -0.04 1.22 1.08 3hpsB1 PRO 243 HA 0.00 0.30 0.49 -0.51 4.44 4.72 3hpsB1 PRO 243 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 3hpsB1 PRO 243 HB3 0.00 0.09 0.09 -0.04 2.02 2.15 3hpsB1 PRO 243 HG2 0.01 -0.01 0.02 -0.04 2.03 2.00 3hpsB1 PRO 243 HG3 0.01 0.04 -0.15 -0.04 2.03 1.88 3hpsB1 PRO 243 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 3hpsB1 PRO 243 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 3hpsB1 GLU 244 H 0.01 -0.00 -0.29 -0.55 8.60 7.77 3hpsB1 GLU 244 HA 0.00 0.11 0.47 -0.75 4.29 4.12 3hpsB1 GLU 244 HB2 0.01 -0.02 0.00 -0.04 2.09 2.04 3hpsB1 GLU 244 HB3 0.01 0.04 0.00 -0.04 1.99 1.99 3hpsB1 GLU 244 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 3hpsB1 GLU 244 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 3hpsB1 ARG 245 H 0.02 -0.07 -0.33 -0.55 8.46 7.53 3hpsB1 ARG 245 HA 0.01 0.23 0.81 -0.75 4.34 4.64 3hpsB1 PRO 246 HA -0.01 0.12 0.45 -0.51 4.44 4.49 3hpsB1 PRO 246 HB2 -0.04 -0.04 -0.27 -0.04 2.28 1.88 3hpsB1 PRO 246 HB3 -0.02 0.03 -0.22 -0.04 2.02 1.77 3hpsB1 PRO 246 HG2 -0.03 -0.07 -0.11 -0.04 2.03 1.78 3hpsB1 PRO 246 HG3 -0.02 0.05 -0.09 -0.04 2.03 1.93 3hpsB1 PRO 246 HD2 -0.01 0.08 -0.06 -0.04 3.68 3.65 3hpsB1 PRO 246 HD3 -0.01 0.23 -0.46 -0.04 3.65 3.37 3hpsB1 ILE 247 H -0.09 0.48 0.33 -0.55 8.25 8.42 3hpsB1 ILE 247 HA -0.04 0.17 0.89 -0.75 4.18 4.45 3hpsB1 ILE 247 HB -0.09 0.03 0.08 -0.04 1.89 1.87 3hpsB1 ILE 247 HG12 -0.44 0.04 -0.20 -0.04 1.49 0.85 3hpsB1 ILE 247 HG13 0.01 0.04 -0.00 -0.04 1.21 1.21 3hpsB1 ILE 247 HG23 -0.59 0.02 -0.07 -0.04 0.93 0.25 3hpsB1 ILE 247 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.61 3hpsB1 ILE 248 H -0.12 0.63 0.33 -0.55 8.25 8.54 3hpsB1 ILE 248 HA -0.13 0.31 1.00 -0.75 4.18 4.61 3hpsB1 ILE 248 HB -0.11 -0.10 0.24 -0.04 1.89 1.88 3hpsB1 ILE 248 HG12 -0.07 -0.00 -0.11 -0.04 1.49 1.27 3hpsB1 ILE 248 HG13 -0.07 0.07 -0.18 -0.04 1.21 1.00 3hpsB1 ILE 248 HG23 -0.10 -0.03 -0.28 -0.04 0.93 0.48 3hpsB1 ILE 248 HD13 -0.06 -0.02 -0.18 -0.04 0.88 0.58 3hpsB1 PHE 249 H -0.05 0.48 0.17 -0.55 8.34 8.39 3hpsB1 PHE 249 HA -0.01 0.24 0.95 -0.75 4.62 5.05 3hpsB1 PHE 249 HB2 -0.01 0.01 0.10 -0.04 3.15 3.21 3hpsB1 PHE 249 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 3hpsB1 PHE 249 HD2 0.09 0.06 0.01 -0.04 7.28 7.40 3hpsB1 PHE 249 HE2 0.04 0.02 -0.09 -0.04 7.38 7.30 3hpsB1 PHE 249 HZ 0.02 0.03 -0.04 -0.04 7.32 7.28 3hpsB1 ASN 250 H 0.01 0.67 0.23 -0.55 8.53 8.90 3hpsB1 ASN 250 HA -0.04 0.18 0.69 -0.75 4.76 4.83 3hpsB1 ASN 250 HB2 -0.16 0.03 -0.25 -0.04 2.88 2.45 3hpsB1 ASN 250 HB3 -0.16 -0.01 -0.10 -0.04 2.79 2.47 3hpsB1 ASN 250 HD21 -0.12 -0.06 -0.28 -0.04 7.03 6.52 3hpsB1 ASN 250 HD22 -0.11 -0.03 -0.26 -0.04 7.74 7.30 3hpsB1 LEU 251 H -0.06 0.71 0.17 -0.55 8.37 8.64 3hpsB1 LEU 251 HA -0.30 0.18 0.82 -0.75 4.35 4.30 3hpsB1 LEU 251 HB2 -0.33 0.02 0.20 -0.04 1.64 1.48 3hpsB1 LEU 251 HB3 -1.56 -0.06 -0.00 -0.04 1.64 -0.03 3hpsB1 LEU 251 HG -0.19 0.13 -0.20 -0.04 1.64 1.34 3hpsB1 LEU 251 HD13 -0.31 -0.00 -0.09 -0.04 0.93 0.49 3hpsB1 LEU 251 HD23 -0.31 0.03 -0.24 -0.04 0.89 0.33 3hpsB1 PRO 252 HA 0.22 0.14 0.53 -0.51 4.44 4.82 3hpsB1 PRO 252 HB2 0.14 -0.09 -0.09 -0.04 2.28 2.20 3hpsB1 PRO 252 HB3 -0.08 0.10 -0.03 -0.04 2.02 1.97 3hpsB1 PRO 252 HG2 0.13 -0.37 0.25 -0.04 2.03 1.99 3hpsB1 PRO 252 HG3 -0.04 0.04 -0.04 -0.04 2.03 1.96 3hpsB1 PRO 252 HD2 0.05 0.24 0.28 -0.04 3.68 4.21 3hpsB1 PRO 252 HD3 -0.05 0.34 -0.10 -0.04 3.65 3.79 3hpsB1 ALA 253 H 0.12 0.31 0.02 -0.55 8.40 8.30 3hpsB1 ALA 253 HA 0.18 0.07 0.83 -0.75 4.34 4.66 3hpsB1 ALA 253 HB3 -0.16 -0.02 0.14 -0.04 1.41 1.33 3hpsB1 THR 254 H 0.17 0.20 -0.30 -0.55 8.28 7.80 3hpsB1 THR 254 HA 0.16 0.11 0.28 -0.75 4.39 4.18 3hpsB1 THR 254 HB 0.08 -0.06 0.14 -0.04 4.32 4.45 3hpsB1 THR 254 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 3hpsB1 VAL 255 H 0.08 0.08 -0.12 -0.55 8.24 7.73 3hpsB1 VAL 255 HA 0.02 0.17 0.64 -0.75 4.13 4.20 3hpsB1 VAL 255 HB 0.06 -0.07 -0.02 -0.04 2.12 2.05 3hpsB1 VAL 255 HG13 0.04 0.03 -0.25 -0.04 0.97 0.74 3hpsB1 VAL 255 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 3hpsB1 GLU 256 H 0.03 0.07 -0.04 -0.55 8.60 8.12 3hpsB1 GLU 256 HA -0.03 0.05 0.71 -0.75 4.29 4.26 3hpsB1 GLU 256 HB2 -0.03 0.26 0.03 -0.04 2.09 2.31 3hpsB1 GLU 256 HB3 -0.01 -0.21 0.13 -0.04 1.99 1.85 3hpsB1 GLU 256 HG2 -0.05 0.10 -0.23 -0.04 2.34 2.11 3hpsB1 GLU 256 HG3 -0.11 0.05 -0.00 -0.04 2.34 2.24 3hpsB1 MET 257 H -0.02 0.11 0.15 -0.55 8.47 8.16 3hpsB1 MET 257 HA 0.05 0.20 0.50 -0.75 4.52 4.52 3hpsB1 MET 257 HB2 0.07 0.01 0.00 -0.04 2.15 2.19 3hpsB1 MET 257 HB3 0.31 0.03 -0.00 -0.04 2.03 2.32 3hpsB1 MET 257 HG2 0.08 0.02 -0.28 -0.04 2.63 2.41 3hpsB1 MET 257 HG3 0.19 0.03 -0.15 -0.04 2.56 2.59 3hpsB1 MET 257 HE3 0.19 -0.01 -0.18 -0.04 2.10 2.06 3hpsB1 THR 258 H -0.15 0.09 0.08 -0.55 8.28 7.75 3hpsB1 THR 258 HA -0.07 0.20 0.60 -0.75 4.39 4.36 3hpsB1 THR 258 HB -0.36 0.11 -0.19 -0.04 4.32 3.85 3hpsB1 THR 258 HG23 -0.86 0.03 -0.07 -0.04 1.22 0.27 3hpsB1 THR 259 H -0.09 0.12 0.16 -0.55 8.28 7.93 3hpsB1 THR 259 HA -0.04 0.18 0.40 -0.75 4.39 4.18 3hpsB1 THR 259 HB 0.01 0.03 0.10 -0.04 4.32 4.41 3hpsB1 THR 259 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 3hpsB1 PRO 260 HA -0.03 0.04 0.32 -0.51 4.44 4.26 3hpsB1 PRO 260 HB2 -0.06 0.15 -0.27 -0.04 2.28 2.06 3hpsB1 PRO 260 HB3 -0.05 0.04 -0.01 -0.04 2.02 1.97 3hpsB1 PRO 260 HG2 -0.00 0.09 0.03 -0.04 2.03 2.11 3hpsB1 PRO 260 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 3hpsB1 PRO 260 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 3hpsB1 PRO 260 HD3 -0.03 0.16 0.20 -0.04 3.65 3.95 3hpsB1 ASN 261 H 0.00 0.14 -0.20 -0.55 8.53 7.93 3hpsB1 ASN 261 HA -0.43 0.15 0.44 -0.75 4.76 4.17 3hpsB1 ASN 261 HB2 0.54 0.09 0.01 -0.04 2.88 3.49 3hpsB1 ASN 261 HB3 0.31 0.06 0.06 -0.04 2.79 3.18 3hpsB1 ASN 261 HD21 0.11 -0.01 -0.05 -0.04 7.03 7.03 3hpsB1 ASN 261 HD22 0.21 0.08 -0.11 -0.04 7.74 7.88 3hpsB1 VAL 262 H -0.02 0.27 -0.30 -0.55 8.24 7.64 3hpsB1 VAL 262 HA 0.06 0.16 0.49 -0.75 4.13 4.08 3hpsB1 VAL 262 HB -0.18 0.06 0.08 -0.04 2.12 2.05 3hpsB1 VAL 262 HG13 -0.13 0.01 -0.06 -0.04 0.97 0.74 3hpsB1 VAL 262 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 3hpsB1 TYR 263 H 0.01 0.25 -0.09 -0.55 8.29 7.90 3hpsB1 TYR 263 HA -0.04 0.04 0.46 -0.75 4.56 4.26 3hpsB1 TYR 263 HB2 -0.09 -0.06 0.08 -0.04 3.06 2.94 3hpsB1 TYR 263 HB3 -0.12 0.14 0.15 -0.04 2.98 3.11 3hpsB1 TYR 263 HD2 0.00 0.07 -0.02 -0.04 7.15 7.16 3hpsB1 TYR 263 HE2 0.15 0.03 -0.17 -0.04 6.85 6.82 3hpsB1 ALA 264 H -0.22 0.57 -0.22 -0.55 8.40 7.99 3hpsB1 ALA 264 HA -0.41 0.03 0.29 -0.75 4.34 3.50 3hpsB1 ALA 264 HB3 -1.34 0.03 -0.07 -0.04 1.41 -0.01 3hpsB1 ASP 265 H -0.06 0.50 -0.18 -0.55 8.40 8.11 3hpsB1 ASP 265 HA 0.37 0.02 0.43 -0.75 4.63 4.70 3hpsB1 ASP 265 HB2 0.13 0.07 0.17 -0.04 2.71 3.04 3hpsB1 ASP 265 HB3 0.19 -0.05 -0.09 -0.04 2.70 2.70 3hpsB1 SER 266 H -0.01 0.49 -0.27 -0.55 8.46 8.13 3hpsB1 SER 266 HA 0.13 -0.04 0.39 -0.75 4.49 4.22 3hpsB1 SER 266 HB2 0.06 -0.08 0.07 -0.04 3.95 3.96 3hpsB1 SER 266 HB3 0.02 0.04 0.13 -0.04 3.93 4.08 3hpsB1 ILE 267 H -0.16 0.52 -0.14 -0.55 8.25 7.92 3hpsB1 ILE 267 HA -0.02 -0.04 0.38 -0.75 4.18 3.75 3hpsB1 ILE 267 HB -0.18 0.14 0.17 -0.04 1.89 1.98 3hpsB1 ILE 267 HG12 -0.72 0.26 0.03 -0.04 1.49 1.02 3hpsB1 ILE 267 HG13 -0.47 -0.07 -0.02 -0.04 1.21 0.61 3hpsB1 ILE 267 HG23 -0.06 0.04 -0.17 -0.04 0.93 0.70 3hpsB1 ILE 267 HD13 -0.33 -0.02 -0.07 -0.04 0.88 0.41 3hpsB1 GLU 268 H 0.06 0.51 -0.08 -0.55 8.60 8.55 3hpsB1 GLU 268 HA 0.08 0.35 0.48 -0.75 4.29 4.45 3hpsB1 GLU 268 HB2 0.27 -0.01 0.23 -0.04 2.09 2.53 3hpsB1 GLU 268 HB3 0.26 -0.01 0.19 -0.04 1.99 2.39 3hpsB1 GLU 268 HG2 0.13 -0.04 -0.10 -0.04 2.34 2.29 3hpsB1 GLU 268 HG3 0.11 0.17 0.15 -0.04 2.34 2.73 3hpsB1 TRP 269 H 0.32 0.61 -0.08 -0.55 7.97 8.26 3hpsB1 TRP 269 HA 0.05 0.02 0.50 -0.75 4.62 4.43 3hpsB1 TRP 269 HB2 0.07 0.03 0.13 -0.04 3.23 3.41 3hpsB1 TRP 269 HB3 0.06 0.07 0.15 -0.04 3.23 3.46 3hpsB1 TRP 269 HD1 0.05 0.00 0.02 -0.04 7.22 7.25 3hpsB1 TRP 269 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.17 3hpsB1 TRP 269 HE3 0.06 0.11 -0.29 -0.04 7.59 7.43 3hpsB1 TRP 269 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.38 3hpsB1 TRP 269 HZ3 0.04 0.06 -0.21 -0.04 7.13 6.98 3hpsB1 TRP 269 HH2 0.03 -0.02 -0.14 -0.04 7.19 7.02 3hpsB1 MET 270 H 0.34 0.60 -0.08 -0.55 8.47 8.79 3hpsB1 MET 270 HA 0.09 -0.07 0.42 -0.75 4.52 4.20 3hpsB1 MET 270 HB2 0.10 0.12 0.11 -0.04 2.15 2.44 3hpsB1 MET 270 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.01 3hpsB1 MET 270 HG2 0.46 0.16 0.07 -0.04 2.63 3.28 3hpsB1 MET 270 HG3 0.26 -0.06 -0.05 -0.04 2.56 2.67 3hpsB1 MET 270 HE3 0.08 -0.01 -0.19 -0.04 2.10 1.94 3hpsB1 SER 271 H 0.03 0.63 -0.18 -0.55 8.46 8.40 3hpsB1 SER 271 HA -0.00 -0.01 0.31 -0.75 4.49 4.04 3hpsB1 SER 271 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 3hpsB1 SER 271 HB3 0.01 0.09 0.19 -0.04 3.93 4.18 3hpsB1 ARG 272 H -0.10 0.49 -0.17 -0.55 8.46 8.13 3hpsB1 ARG 272 HA -0.09 0.05 0.50 -0.75 4.34 4.04 3hpsB1 ARG 272 HB2 -0.26 0.07 0.12 -0.04 1.90 1.79 3hpsB1 ARG 272 HB3 -0.18 -0.11 -0.03 -0.04 1.80 1.44 3hpsB1 ARG 272 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 3hpsB1 ARG 272 HG3 -0.03 0.19 0.07 -0.04 1.67 1.87 3hpsB1 ARG 272 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.03 3hpsB1 ARG 272 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.06 3hpsB1 ASN 273 H -0.35 0.29 -0.25 -0.55 8.53 7.67 3hpsB1 ASN 273 HA -0.32 0.15 0.76 -0.75 4.76 4.59 3hpsB1 ASN 273 HB2 -1.45 0.13 0.04 -0.04 2.88 1.56 3hpsB1 ASN 273 HB3 -0.82 -0.14 -0.02 -0.04 2.79 1.77 3hpsB1 ASN 273 HD21 -0.84 -0.09 -0.04 -0.04 7.03 6.02 3hpsB1 ASN 273 HD22 -1.72 0.30 0.08 -0.04 7.74 6.36 3hpsB1 LEU 274 H -0.16 0.67 0.09 -0.55 8.37 8.42 3hpsB1 LEU 274 HA -0.07 -0.13 0.44 -0.75 4.35 3.83 3hpsB1 LEU 274 HB2 -0.02 0.24 0.10 -0.04 1.64 1.92 3hpsB1 LEU 274 HB3 0.05 0.11 -0.23 -0.04 1.64 1.52 3hpsB1 LEU 274 HG 0.06 0.03 -0.09 -0.04 1.64 1.59 3hpsB1 LEU 274 HD13 -0.19 -0.05 -0.01 -0.04 0.93 0.64 3hpsB1 LEU 274 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.76 3hpsB1 ALA 275 H -0.02 0.00 0.14 -0.55 8.40 7.98 3hpsB1 ALA 275 HA -0.01 0.05 0.43 -0.75 4.34 4.05 3hpsB1 ALA 275 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 3hpsB1 ASN 276 H 0.01 0.11 0.14 -0.55 8.53 8.24 3hpsB1 ASN 276 HA 0.02 -0.03 0.31 -0.75 4.76 4.30 3hpsB1 ASN 276 HB2 0.04 -0.04 -0.16 -0.04 2.88 2.67 3hpsB1 ASN 276 HB3 0.07 0.19 -0.31 -0.04 2.79 2.69 3hpsB1 ASN 276 HD21 0.03 0.29 -0.07 -0.04 7.03 7.24 3hpsB1 ASN 276 HD22 0.05 -0.02 -0.10 -0.04 7.74 7.64 3hpsB1 ARG 277 H 0.01 0.13 -0.18 -0.55 8.46 7.87 3hpsB1 ARG 277 HA 0.05 0.10 0.20 -0.75 4.34 3.93 3hpsB1 ARG 277 HB2 -0.01 0.22 0.01 -0.04 1.90 2.08 3hpsB1 ARG 277 HB3 -0.00 -0.13 0.03 -0.04 1.80 1.66 3hpsB1 ARG 277 HG2 -0.01 0.11 0.04 -0.04 1.67 1.77 3hpsB1 ARG 277 HG3 0.00 -0.06 -0.14 -0.04 1.67 1.44 3hpsB1 ARG 277 HD2 0.04 -0.09 0.08 -0.04 3.22 3.21 3hpsB1 ARG 277 HD3 0.01 0.09 0.07 -0.04 3.22 3.34 3hpsB1 GLU 278 H 0.01 -0.01 -0.29 -0.55 8.60 7.76 3hpsB1 GLU 278 HA 0.00 0.16 0.46 -0.75 4.29 4.16 3hpsB1 SER 279 H 0.02 0.46 -0.51 -0.55 8.46 7.88 3hpsB1 SER 279 HA -0.00 0.22 0.55 -0.75 4.49 4.50 3hpsB1 SER 279 HB2 0.02 0.14 -0.13 -0.04 3.95 3.94 3hpsB1 SER 279 HB3 0.01 -0.07 -0.34 -0.04 3.93 3.49 3hpsB1 VAL 280 H 0.01 0.47 -0.35 -0.55 8.24 7.82 3hpsB1 VAL 280 HA -0.10 0.24 0.97 -0.75 4.13 4.48 3hpsB1 VAL 280 HB 0.06 0.12 0.07 -0.04 2.12 2.33 3hpsB1 VAL 280 HG13 0.11 -0.07 -0.33 -0.04 0.97 0.63 3hpsB1 VAL 280 HG23 0.12 0.01 -0.24 -0.04 0.95 0.81 3hpsB1 ILE 281 H -0.09 0.75 0.26 -0.55 8.25 8.62 3hpsB1 ILE 281 HA -0.02 0.14 0.78 -0.75 4.18 4.33 3hpsB1 ILE 281 HB -0.06 -0.03 0.06 -0.04 1.89 1.81 3hpsB1 ILE 281 HG12 -0.03 0.05 -0.06 -0.04 1.49 1.41 3hpsB1 ILE 281 HG13 -0.04 0.04 -0.25 -0.04 1.21 0.91 3hpsB1 ILE 281 HG23 -0.04 -0.03 -0.23 -0.04 0.93 0.59 3hpsB1 ILE 281 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.66 3hpsB1 LEU 282 H 0.01 0.24 0.10 -0.55 8.37 8.17 3hpsB1 LEU 282 HA 0.05 0.18 0.70 -0.75 4.35 4.53 3hpsB1 LEU 282 HB2 0.03 0.14 0.10 -0.04 1.64 1.88 3hpsB1 LEU 282 HB3 0.02 -0.16 0.19 -0.04 1.64 1.65 3hpsB1 LEU 282 HG 0.05 0.05 -0.08 -0.04 1.64 1.62 3hpsB1 LEU 282 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 3hpsB1 LEU 282 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 3hpsB1 SER 283 H 0.00 0.83 0.43 -0.55 8.46 9.18 3hpsB1 SER 283 HA -0.02 0.28 0.83 -0.75 4.49 4.83 3hpsB1 SER 283 HB2 -0.05 0.06 -0.29 -0.04 3.95 3.64 3hpsB1 SER 283 HB3 -0.05 -0.03 -0.17 -0.04 3.93 3.65 3hpsB1 LEU 284 H 0.01 0.49 0.32 -0.55 8.37 8.64 3hpsB1 LEU 284 HA 0.11 0.18 0.87 -0.75 4.35 4.76 3hpsB1 LEU 284 HB2 0.06 -0.02 0.16 -0.04 1.64 1.80 3hpsB1 LEU 284 HB3 0.20 -0.09 0.02 -0.04 1.64 1.74 3hpsB1 LEU 284 HG 0.04 0.14 -0.02 -0.04 1.64 1.76 3hpsB1 LEU 284 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.88 3hpsB1 LEU 284 HD23 0.01 0.03 -0.17 -0.04 0.89 0.71 3hpsB1 HIS 285 H 0.19 0.29 -0.03 -0.55 8.41 8.32 3hpsB1 HIS 285 HA -0.04 0.32 0.73 -0.75 4.63 4.89 3hpsB1 HIS 285 HB2 -0.01 0.07 -0.35 -0.04 3.26 2.93 3hpsB1 HIS 285 HB3 0.02 -0.12 -0.12 -0.04 3.20 2.94 3hpsB1 HIS 285 HD2 0.09 -0.10 -0.20 -0.04 6.97 6.71 3hpsB1 HIS 285 HE1 0.00 -0.05 -0.12 -0.04 7.75 7.54 3hpsB1 PRO 286 HA -0.13 -0.06 0.66 -0.51 4.44 4.40 3hpsB1 PRO 286 HB2 -0.17 -0.03 0.05 -0.04 2.28 2.09 3hpsB1 PRO 286 HB3 -0.36 0.00 0.10 -0.04 2.02 1.72 3hpsB1 PRO 286 HG2 -0.07 0.09 0.02 -0.04 2.03 2.03 3hpsB1 PRO 286 HG3 -0.05 0.05 -0.07 -0.04 2.03 1.91 3hpsB1 PRO 286 HD2 -0.16 0.10 0.20 -0.04 3.68 3.78 3hpsB1 PRO 286 HD3 -0.04 0.20 -0.24 -0.04 3.65 3.53 3hpsB1 HIS 287 H 0.05 0.30 0.23 -0.55 8.41 8.45 3hpsB1 HIS 287 HA -0.06 0.33 0.89 -0.75 4.63 5.04 3hpsB1 HIS 287 HB2 0.00 0.12 0.04 -0.04 3.26 3.38 3hpsB1 HIS 287 HB3 -0.01 -0.13 0.12 -0.04 3.20 3.14 3hpsB1 HIS 287 HD2 0.16 -0.01 -0.21 -0.04 6.97 6.86 3hpsB1 HIS 287 HE1 0.05 -0.20 -0.11 -0.04 7.75 7.44 3hpsB1 ASN 288 H 0.10 0.39 0.03 -0.55 8.53 8.51 3hpsB1 ASN 288 HA -0.02 -0.02 0.61 -0.75 4.76 4.57 3hpsB1 ASN 288 HB2 -0.01 0.11 -0.26 -0.04 2.88 2.68 3hpsB1 ASN 288 HB3 0.01 0.30 -0.05 -0.04 2.79 3.01 3hpsB1 ASN 288 HD21 -0.03 -0.01 0.05 -0.04 7.03 6.99 3hpsB1 ASN 288 HD22 -0.01 0.32 0.08 -0.04 7.74 8.09 3hpsB1 ASP 289 H 0.02 0.08 -0.07 -0.55 8.40 7.89 3hpsB1 ASP 289 HA 0.00 0.12 0.34 -0.75 4.63 4.34 3hpsB1 ASP 289 HB2 0.00 0.12 0.14 -0.04 2.71 2.93 3hpsB1 ASP 289 HB3 -0.00 0.11 0.09 -0.04 2.70 2.86 3hpsB1 ARG 290 H -0.02 -0.07 -0.26 -0.55 8.46 7.56 3hpsB1 ARG 290 HA -0.02 0.29 0.80 -0.75 4.34 4.65 3hpsB1 ARG 290 HB2 -0.04 -0.11 -0.07 -0.04 1.90 1.65 3hpsB1 ARG 290 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 3hpsB1 ARG 290 HG2 -0.02 0.07 -0.13 -0.04 1.67 1.55 3hpsB1 ARG 290 HG3 -0.02 0.07 -0.25 -0.04 1.67 1.42 3hpsB1 ARG 290 HD2 -0.01 0.16 -0.47 -0.04 3.22 2.85 3hpsB1 ARG 290 HD3 -0.04 -0.07 -0.51 -0.04 3.22 2.56 3hpsB1 GLY 291 H -0.02 0.47 -0.24 -0.55 8.43 8.08 3hpsB1 GLY 291 HA2 -0.03 0.09 0.33 -0.51 4.01 3.90 3hpsB1 GLY 291 HA3 -0.03 0.16 0.49 -0.51 4.01 4.12 3hpsB1 THR 292 H -0.04 -0.01 -0.27 -0.55 8.28 7.41 3hpsB1 THR 292 HA -0.03 0.31 1.03 -0.75 4.39 4.94 3hpsB1 THR 292 HB -0.03 -0.10 0.18 -0.04 4.32 4.33 3hpsB1 THR 292 HG23 -0.02 0.08 -0.18 -0.04 1.22 1.06 3hpsB1 ALA 293 H -0.05 0.18 -0.15 -0.55 8.40 7.84 3hpsB1 ALA 293 HA -0.11 0.09 0.26 -0.75 4.34 3.82 3hpsB1 ALA 293 HB3 -0.07 0.06 -0.32 -0.04 1.41 1.04 3hpsB1 VAL 294 H -0.03 0.15 -0.14 -0.55 8.24 7.67 3hpsB1 VAL 294 HA 0.01 0.09 0.42 -0.75 4.13 3.89 3hpsB1 VAL 294 HB 0.00 0.01 0.03 -0.04 2.12 2.13 3hpsB1 VAL 294 HG13 0.05 0.04 -0.18 -0.04 0.97 0.83 3hpsB1 VAL 294 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 3hpsB1 ALA 295 H -0.01 0.09 -0.27 -0.55 8.40 7.66 3hpsB1 ALA 295 HA 0.02 0.12 0.45 -0.75 4.34 4.17 3hpsB1 ALA 295 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 3hpsB1 ALA 296 H -0.05 0.51 -0.11 -0.55 8.40 8.20 3hpsB1 ALA 296 HA 0.00 -0.00 0.41 -0.75 4.34 4.00 3hpsB1 ALA 296 HB3 -0.26 0.00 0.11 -0.04 1.41 1.22 3hpsB1 ALA 297 H -0.00 0.51 -0.18 -0.55 8.40 8.19 3hpsB1 ALA 297 HA 0.11 0.02 0.34 -0.75 4.34 4.06 3hpsB1 ALA 297 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 3hpsB1 GLU 298 H 0.06 0.50 -0.06 -0.55 8.60 8.56 3hpsB1 GLU 298 HA 0.18 0.10 0.45 -0.75 4.29 4.26 3hpsB1 GLU 298 HB2 0.07 -0.02 0.12 -0.04 2.09 2.23 3hpsB1 GLU 298 HB3 0.11 0.04 -0.00 -0.04 1.99 2.10 3hpsB1 GLU 298 HG2 0.14 0.03 -0.02 -0.04 2.34 2.45 3hpsB1 GLU 298 HG3 0.09 0.13 0.07 -0.04 2.34 2.59 3hpsB1 LEU 299 H -0.00 0.61 -0.02 -0.55 8.37 8.41 3hpsB1 LEU 299 HA -0.01 0.16 0.55 -0.75 4.35 4.29 3hpsB1 LEU 299 HB2 -0.31 0.01 0.00 -0.04 1.64 1.31 3hpsB1 LEU 299 HB3 -0.84 -0.04 -0.04 -0.04 1.64 0.68 3hpsB1 LEU 299 HG -0.04 0.16 0.05 -0.04 1.64 1.77 3hpsB1 LEU 299 HD13 -0.14 -0.06 -0.18 -0.04 0.93 0.51 3hpsB1 LEU 299 HD23 0.18 0.01 -0.07 -0.04 0.89 0.97 3hpsB1 GLY 300 H -0.00 0.51 -0.23 -0.55 8.43 8.16 3hpsB1 GLY 300 HA2 -0.17 -0.03 0.45 -0.51 4.01 3.75 3hpsB1 GLY 300 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 3hpsB1 PHE 301 H 0.17 0.42 -0.33 -0.55 8.34 8.05 3hpsB1 PHE 301 HA -0.03 0.02 0.38 -0.75 4.62 4.23 3hpsB1 PHE 301 HB2 -0.03 -0.01 0.05 -0.04 3.15 3.12 3hpsB1 PHE 301 HB3 -0.01 0.06 0.15 -0.04 3.06 3.23 3hpsB1 PHE 301 HD2 -0.05 0.00 -0.07 -0.04 7.28 7.12 3hpsB1 PHE 301 HE2 -0.09 0.14 -0.04 -0.04 7.38 7.34 3hpsB1 PHE 301 HZ -0.12 0.10 -0.36 -0.04 7.32 6.90 3hpsB1 ALA 302 H 0.04 0.42 -0.14 -0.55 8.40 8.16 3hpsB1 ALA 302 HA -0.19 0.06 0.39 -0.75 4.34 3.84 3hpsB1 ALA 302 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 3hpsB1 ALA 303 H 0.00 0.21 -0.64 -0.55 8.40 7.42 3hpsB1 ALA 303 HA 0.22 -0.04 0.56 -0.75 4.34 4.32 3hpsB1 ALA 303 HB3 -0.09 -0.02 0.14 -0.04 1.41 1.39 3hpsB1 GLY 304 H -0.02 0.44 -0.50 -0.55 8.43 7.80 3hpsB1 GLY 304 HA2 -0.01 0.02 0.21 -0.51 4.01 3.72 3hpsB1 GLY 304 HA3 0.02 0.12 0.85 -0.51 4.01 4.48 3hpsB1 ALA 305 H 0.07 0.24 0.08 -0.55 8.40 8.24 3hpsB1 ALA 305 HA 0.05 0.04 0.55 -0.75 4.34 4.23 3hpsB1 ALA 305 HB3 0.08 -0.03 -0.02 -0.04 1.41 1.40 3hpsB1 ASP 306 H 0.03 0.56 0.41 -0.55 8.40 8.86 3hpsB1 ASP 306 HA 0.13 0.21 0.88 -0.75 4.63 5.09 3hpsB1 ASP 306 HB2 -0.01 -0.09 0.09 -0.04 2.71 2.66 3hpsB1 ASP 306 HB3 -0.01 -0.00 0.13 -0.04 2.70 2.78 3hpsB1 ARG 307 H -0.05 0.30 0.23 -0.55 8.46 8.39 3hpsB1 ARG 307 HA -0.22 0.36 0.93 -0.75 4.34 4.65 3hpsB1 ARG 307 HB2 -0.07 0.04 -0.40 -0.04 1.90 1.43 3hpsB1 ARG 307 HB3 -0.05 -0.11 -0.22 -0.04 1.80 1.38 3hpsB1 ARG 307 HG2 -0.04 -0.14 -0.37 -0.04 1.67 1.08 3hpsB1 ARG 307 HG3 -0.06 0.16 -0.25 -0.04 1.67 1.48 3hpsB1 ARG 307 HD2 -0.05 0.07 -0.24 -0.04 3.22 2.96 3hpsB1 ARG 307 HD3 -0.05 -0.07 -0.28 -0.04 3.22 2.78 3hpsB1 ILE 308 H -0.15 0.66 0.28 -0.55 8.25 8.49 3hpsB1 ILE 308 HA -0.03 0.07 1.01 -0.75 4.18 4.48 3hpsB1 ILE 308 HB -0.01 0.01 0.02 -0.04 1.89 1.86 3hpsB1 ILE 308 HG12 -0.08 -0.01 -0.07 -0.04 1.49 1.29 3hpsB1 ILE 308 HG13 -0.37 -0.01 -0.53 -0.04 1.21 0.26 3hpsB1 ILE 308 HG23 0.08 -0.04 -0.22 -0.04 0.93 0.71 3hpsB1 ILE 308 HD13 -0.25 0.00 -0.14 -0.04 0.88 0.45 3hpsB1 GLU 309 H 0.01 0.66 0.30 -0.55 8.60 9.03 3hpsB1 GLU 309 HA 0.03 0.38 1.03 -0.75 4.29 4.96 3hpsB1 GLU 309 HB2 0.06 -0.05 0.11 -0.04 2.09 2.17 3hpsB1 GLU 309 HB3 0.05 -0.08 -0.05 -0.04 1.99 1.87 3hpsB1 GLU 309 HG2 0.03 0.04 -0.14 -0.04 2.34 2.23 3hpsB1 GLU 309 HG3 0.04 0.03 -0.16 -0.04 2.34 2.21 3hpsB1 GLY 310 H -0.06 0.57 0.37 -0.55 8.43 8.76 3hpsB1 GLY 310 HA2 -0.22 0.03 0.43 -0.51 4.01 3.73 3hpsB1 GLY 310 HA3 -0.11 0.14 0.33 -0.51 4.01 3.86 3hpsB1 CYS 311 H -0.11 0.71 0.20 -0.55 8.50 8.75 3hpsB1 CYS 311 HA -0.13 0.04 0.94 -0.75 4.58 4.67 3hpsB1 CYS 311 HB2 -0.06 0.20 -0.04 -0.04 2.97 3.02 3hpsB1 CYS 311 HB3 -0.04 0.07 -0.06 -0.04 2.97 2.90 3hpsB1 LEU 312 H -0.12 0.18 0.15 -0.55 8.37 8.04 3hpsB1 LEU 312 HA -0.22 -0.11 0.73 -0.75 4.35 4.00 3hpsB1 LEU 312 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 3hpsB1 LEU 312 HB3 -0.08 0.08 0.01 -0.04 1.64 1.61 3hpsB1 LEU 312 HG -0.16 -0.08 0.07 -0.04 1.64 1.44 3hpsB1 LEU 312 HD13 0.00 0.04 -0.02 -0.04 0.93 0.92 3hpsB1 LEU 312 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 3hpsB1 PHE 313 H -0.42 -0.04 0.25 -0.55 8.34 7.58 3hpsB1 PHE 313 HA -0.16 -0.02 0.34 -0.75 4.62 4.03 3hpsB1 PHE 313 HB2 -0.11 0.17 -0.22 -0.04 3.15 2.95 3hpsB1 PHE 313 HB3 -0.30 0.05 0.15 -0.04 3.06 2.92 3hpsB1 PHE 313 HD2 -0.58 0.02 -0.11 -0.04 7.28 6.58 3hpsB1 PHE 313 HE2 -0.04 0.03 -0.13 -0.04 7.38 7.20 3hpsB1 PHE 313 HZ 0.01 0.10 -0.02 -0.04 7.32 7.37 3hpsB1 GLY 314 H 0.01 0.10 -0.47 -0.55 8.43 7.53 3hpsB1 GLY 314 HA2 0.02 0.21 0.05 -0.51 4.01 3.77 3hpsB1 GLY 314 HA3 0.12 -0.01 0.13 -0.51 4.01 3.74 3hpsB1 ASN 315 H 0.05 0.11 -0.41 -0.55 8.53 7.74 3hpsB1 ASN 315 HA 0.05 0.25 0.61 -0.75 4.76 4.91 3hpsB1 ASN 315 HB2 0.04 0.11 -0.01 -0.04 2.88 2.98 3hpsB1 ASN 315 HB3 0.02 -0.18 -0.06 -0.04 2.79 2.52 3hpsB1 ASN 315 HD21 0.01 0.23 -0.13 -0.04 7.03 7.10 3hpsB1 ASN 315 HD22 0.01 -0.16 -0.12 -0.04 7.74 7.43 3hpsB1 GLY 316 H 0.04 0.35 0.08 -0.55 8.43 8.35 3hpsB1 GLY 316 HA2 0.07 0.16 -0.06 -0.51 4.01 3.67 3hpsB1 GLY 316 HA3 0.09 -0.04 0.63 -0.51 4.01 4.18 3hpsB1 GLU 317 H 0.18 0.06 -0.02 -0.55 8.60 8.28 3hpsB1 GLU 317 HA 0.03 0.12 0.27 -0.75 4.29 3.96 3hpsB1 GLU 317 HB2 -0.13 -0.06 0.08 -0.04 2.09 1.94 3hpsB1 GLU 317 HB3 -0.07 0.03 -0.00 -0.04 1.99 1.90 3hpsB1 GLU 317 HG2 0.05 0.03 0.02 -0.04 2.34 2.40 3hpsB1 GLU 317 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3hpsB1 ARG 318 H 0.02 0.20 0.18 -0.55 8.46 8.31 3hpsB1 ARG 318 HA 0.01 0.09 0.44 -0.75 4.34 4.12 3hpsB1 ARG 318 HB2 -0.02 -0.02 -0.22 -0.04 1.90 1.60 3hpsB1 ARG 318 HB3 0.00 0.03 0.11 -0.04 1.80 1.89 3hpsB1 ARG 318 HG2 0.00 0.08 0.07 -0.04 1.67 1.78 3hpsB1 ARG 318 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 3hpsB1 ARG 318 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 3hpsB1 ARG 318 HD3 -0.00 0.04 0.00 -0.04 3.22 3.22 3hpsB1 THR 319 H 0.03 0.03 0.22 -0.55 8.28 8.01 3hpsB1 THR 319 HA 0.02 0.16 0.55 -0.75 4.39 4.37 3hpsB1 THR 319 HB 0.01 0.06 0.04 -0.04 4.32 4.39 3hpsB1 THR 319 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 3hpsB1 GLY 320 H 0.11 0.59 -0.45 -0.55 8.43 8.13 3hpsB1 GLY 320 HA2 0.09 -0.08 -0.40 -0.51 4.01 3.11 3hpsB1 GLY 320 HA3 0.05 0.49 0.35 -0.51 4.01 4.39 3hpsB1 ASN 321 H -0.02 0.49 -0.16 -0.55 8.53 8.30 3hpsB1 ASN 321 HA -0.54 0.14 0.72 -0.75 4.76 4.32 3hpsB1 ASN 321 HB2 -0.15 0.06 -0.00 -0.04 2.88 2.75 3hpsB1 ASN 321 HB3 -0.33 0.00 0.08 -0.04 2.79 2.51 3hpsB1 ASN 321 HD21 -0.18 -0.06 -0.12 -0.04 7.03 6.63 3hpsB1 ASN 321 HD22 -0.91 0.11 -0.12 -0.04 7.74 6.78 3hpsB1 VAL 322 H -0.25 0.43 0.20 -0.55 8.24 8.07 3hpsB1 VAL 322 HA -0.07 -0.05 0.33 -0.75 4.13 3.58 3hpsB1 VAL 322 HB -0.11 0.08 0.02 -0.04 2.12 2.06 3hpsB1 VAL 322 HG13 -0.08 0.02 -0.09 -0.04 0.97 0.79 3hpsB1 VAL 322 HG23 -0.02 -0.02 -0.27 -0.04 0.95 0.60 3hpsB1 CYS 323 H -0.01 0.09 0.13 -0.55 8.50 8.16 3hpsB1 CYS 323 HA -0.04 0.16 0.64 -0.75 4.58 4.59 3hpsB1 CYS 323 HB2 0.12 0.19 0.08 -0.04 2.97 3.33 3hpsB1 CYS 323 HB3 0.05 0.01 0.22 -0.04 2.97 3.20 3hpsB1 LEU 324 H -0.13 0.65 0.24 -0.55 8.37 8.58 3hpsB1 LEU 324 HA -0.16 0.16 0.35 -0.75 4.35 3.94 3hpsB1 LEU 324 HB2 -0.21 -0.10 -0.21 -0.04 1.64 1.08 3hpsB1 LEU 324 HB3 -0.27 0.12 -0.15 -0.04 1.64 1.30 3hpsB1 LEU 324 HG -0.15 -0.07 -0.37 -0.04 1.64 1.01 3hpsB1 LEU 324 HD13 -0.42 0.02 -0.22 -0.04 0.93 0.27 3hpsB1 LEU 324 HD23 0.01 0.04 -0.22 -0.04 0.89 0.68 3hpsB1 VAL 325 H -0.27 -0.07 -0.07 -0.55 8.24 7.28 3hpsB1 VAL 325 HA -0.49 0.21 0.50 -0.75 4.13 3.60 3hpsB1 VAL 325 HB -0.58 -0.11 0.12 -0.04 2.12 1.50 3hpsB1 VAL 325 HG13 -0.41 0.05 -0.14 -0.04 0.97 0.44 3hpsB1 VAL 325 HG23 -0.68 0.00 0.04 -0.04 0.95 0.27 3hpsB1 THR 326 H -0.08 -0.02 -0.18 -0.55 8.28 7.45 3hpsB1 THR 326 HA 0.16 0.12 0.29 -0.75 4.39 4.21 3hpsB1 THR 326 HB 0.04 0.04 0.09 -0.04 4.32 4.45 3hpsB1 THR 326 HG23 0.12 0.02 -0.10 -0.04 1.22 1.22 3hpsB1 LEU 327 H -0.05 0.38 -0.22 -0.55 8.37 7.93 3hpsB1 LEU 327 HA 0.11 0.04 0.32 -0.75 4.35 4.07 3hpsB1 LEU 327 HB2 0.07 -0.00 0.03 -0.04 1.64 1.69 3hpsB1 LEU 327 HB3 0.46 0.09 -0.10 -0.04 1.64 2.04 3hpsB1 LEU 327 HG 0.07 -0.03 -0.01 -0.04 1.64 1.63 3hpsB1 LEU 327 HD13 0.18 -0.01 -0.19 -0.04 0.93 0.86 3hpsB1 LEU 327 HD23 0.13 0.02 -0.03 -0.04 0.89 0.96 3hpsB1 GLY 328 H -0.31 0.38 -0.36 -0.55 8.43 7.60 3hpsB1 GLY 328 HA2 0.18 0.11 0.32 -0.51 4.01 4.11 3hpsB1 GLY 328 HA3 -0.20 0.07 0.28 -0.51 4.01 3.65 3hpsB1 LEU 329 H -0.67 0.57 -0.06 -0.55 8.37 7.66 3hpsB1 LEU 329 HA -0.24 0.05 0.59 -0.75 4.35 4.00 3hpsB1 LEU 329 HB2 -1.57 0.04 0.02 -0.04 1.64 0.10 3hpsB1 LEU 329 HB3 -1.31 -0.02 -0.01 -0.04 1.64 0.26 3hpsB1 LEU 329 HG -1.43 -0.03 -0.02 -0.04 1.64 0.12 3hpsB1 LEU 329 HD13 -0.53 -0.01 -0.06 -0.04 0.93 0.28 3hpsB1 LEU 329 HD23 -0.37 0.00 -0.03 -0.04 0.89 0.46 3hpsB1 ASN 330 H -0.08 0.54 -0.26 -0.55 8.53 8.18 3hpsB1 ASN 330 HA 0.18 0.01 0.50 -0.75 4.76 4.69 3hpsB1 ASN 330 HB2 0.11 0.10 0.08 -0.04 2.88 3.13 3hpsB1 ASN 330 HB3 0.13 -0.02 -0.04 -0.04 2.79 2.82 3hpsB1 ASN 330 HD21 0.11 -0.12 -0.09 -0.04 7.03 6.88 3hpsB1 ASN 330 HD22 0.11 -0.02 -0.11 -0.04 7.74 7.68 3hpsB1 LEU 331 H 0.11 0.31 -0.43 -0.55 8.37 7.81 3hpsB1 LEU 331 HA 0.12 0.10 0.57 -0.75 4.35 4.38 3hpsB1 LEU 331 HB2 0.22 0.13 0.11 -0.04 1.64 2.06 3hpsB1 LEU 331 HB3 0.18 0.01 -0.21 -0.04 1.64 1.57 3hpsB1 LEU 331 HG 0.25 0.12 -0.01 -0.04 1.64 1.96 3hpsB1 LEU 331 HD13 0.33 -0.02 -0.09 -0.04 0.93 1.10 3hpsB1 LEU 331 HD23 0.19 -0.01 -0.18 -0.04 0.89 0.85 3hpsB1 PHE 332 H 0.20 0.41 0.12 -0.55 8.34 8.52 3hpsB1 PHE 332 HA 0.04 0.12 0.37 -0.75 4.62 4.39 3hpsB1 PHE 332 HB2 0.01 -0.00 0.16 -0.04 3.15 3.27 3hpsB1 PHE 332 HB3 -0.11 -0.00 0.21 -0.04 3.06 3.12 3hpsB1 PHE 332 HD2 -0.04 0.00 -0.03 -0.04 7.28 7.17 3hpsB1 PHE 332 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 3hpsB1 PHE 332 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.19 3hpsB1 SER 333 H 0.07 0.51 -0.33 -0.55 8.46 8.16 3hpsB1 SER 333 HA -0.34 0.04 0.28 -0.75 4.49 3.72 3hpsB1 SER 333 HB2 0.08 0.02 0.04 -0.04 3.95 4.05 3hpsB1 SER 333 HB3 0.17 -0.08 -0.00 -0.04 3.93 3.97 3hpsB1 ARG 334 H 0.00 0.41 -0.62 -0.55 8.46 7.70 3hpsB1 ARG 334 HA -0.00 0.13 0.75 -0.75 4.34 4.46 3hpsB1 ARG 334 HB2 0.05 0.11 0.12 -0.04 1.90 2.14 3hpsB1 ARG 334 HB3 0.03 -0.05 0.19 -0.04 1.80 1.94 3hpsB1 ARG 334 HG2 0.05 -0.02 -0.33 -0.04 1.67 1.33 3hpsB1 ARG 334 HG3 0.06 -0.03 -0.00 -0.04 1.67 1.65 3hpsB1 ARG 334 HD2 0.04 -0.09 0.01 -0.04 3.22 3.14 3hpsB1 ARG 334 HD3 0.03 -0.03 0.05 -0.04 3.22 3.23 3hpsB1 GLY 335 H -0.12 0.41 -0.20 -0.55 8.43 7.98 3hpsB1 GLY 335 HA2 -0.07 -0.00 0.27 -0.51 4.01 3.70 3hpsB1 GLY 335 HA3 -0.02 0.02 0.39 -0.51 4.01 3.89 3hpsB1 VAL 336 H 0.05 0.58 -0.22 -0.55 8.24 8.09 3hpsB1 VAL 336 HA 0.06 0.15 0.81 -0.75 4.13 4.40 3hpsB1 VAL 336 HB 0.11 -0.08 -0.17 -0.04 2.12 1.94 3hpsB1 VAL 336 HG13 0.11 0.02 -0.51 -0.04 0.97 0.55 3hpsB1 VAL 336 HG23 0.06 0.07 -0.25 -0.04 0.95 0.79 3hpsB1 ASP 337 H 0.09 0.17 0.03 -0.55 8.40 8.14 3hpsB1 ASP 337 HA 0.17 0.10 0.47 -0.75 4.63 4.62 3hpsB1 ASP 337 HB2 0.09 0.05 0.09 -0.04 2.71 2.90 3hpsB1 ASP 337 HB3 0.08 0.02 0.15 -0.04 2.70 2.91 3hpsB1 PRO 338 HA 0.36 0.13 0.50 -0.51 4.44 4.92 3hpsB1 PRO 338 HB2 0.32 -0.06 0.04 -0.04 2.28 2.54 3hpsB1 PRO 338 HB3 0.33 0.15 0.22 -0.04 2.02 2.68 3hpsB1 PRO 338 HG2 0.16 0.07 0.12 -0.04 2.03 2.35 3hpsB1 PRO 338 HG3 0.26 0.01 0.05 -0.04 2.03 2.30 3hpsB1 PRO 338 HD2 0.18 0.03 0.27 -0.04 3.68 4.12 3hpsB1 PRO 338 HD3 0.27 0.29 0.30 -0.04 3.65 4.47 3hpsB1 GLN 339 H 0.10 0.04 -0.30 -0.55 8.47 7.77 3hpsB1 GLN 339 HA 0.01 -0.02 0.22 -0.75 4.36 3.81 3hpsB1 GLN 339 HB2 0.16 0.20 0.10 -0.04 2.15 2.57 3hpsB1 GLN 339 HB3 0.03 -0.00 0.18 -0.04 2.02 2.19 3hpsB1 GLN 339 HG2 0.05 -0.06 -0.06 -0.04 2.40 2.29 3hpsB1 GLN 339 HG3 0.10 0.08 -0.40 -0.04 2.39 2.12 3hpsB1 GLN 339 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 3hpsB1 GLN 339 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.62 3hpsB1 ILE 340 H -0.08 0.09 -0.25 -0.55 8.25 7.46 3hpsB1 ILE 340 HA -0.45 0.40 0.78 -0.75 4.18 4.16 3hpsB1 ILE 340 HB -0.55 -0.11 -0.15 -0.04 1.89 1.04 3hpsB1 ILE 340 HG12 -0.22 0.18 -0.55 -0.04 1.49 0.86 3hpsB1 ILE 340 HG13 -1.14 -0.15 -0.19 -0.04 1.21 -0.31 3hpsB1 ILE 340 HG23 -1.21 -0.02 -0.24 -0.04 0.93 -0.58 3hpsB1 ILE 340 HD13 -0.95 0.04 -0.25 -0.04 0.88 -0.33 3hpsB1 ASP 341 H -0.48 0.76 0.28 -0.55 8.40 8.41 3hpsB1 ASP 341 HA -0.31 0.13 0.96 -0.75 4.63 4.65 3hpsB1 ASP 341 HB2 -0.20 0.11 0.08 -0.04 2.71 2.66 3hpsB1 ASP 341 HB3 -0.24 0.07 0.21 -0.04 2.70 2.69 3hpsB1 PHE 342 H -0.18 0.28 0.17 -0.55 8.34 8.06 3hpsB1 PHE 342 HA -0.14 0.16 0.70 -0.75 4.62 4.59 3hpsB1 PHE 342 HB2 -0.32 0.10 0.05 -0.04 3.15 2.94 3hpsB1 PHE 342 HB3 -0.20 -0.04 0.13 -0.04 3.06 2.92 3hpsB1 PHE 342 HD2 -0.23 0.03 -0.07 -0.04 7.28 6.97 3hpsB1 PHE 342 HE2 -0.26 -0.04 -0.12 -0.04 7.38 6.91 3hpsB1 PHE 342 HZ -0.46 0.06 -0.09 -0.04 7.32 6.78 3hpsB1 SER 343 H -0.11 0.11 -0.15 -0.55 8.46 7.77 3hpsB1 SER 343 HA -0.10 0.00 0.27 -0.75 4.49 3.90 3hpsB1 SER 343 HB2 -0.07 0.00 0.07 -0.04 3.95 3.91 3hpsB1 SER 343 HB3 -0.10 0.00 0.10 -0.04 3.93 3.89 3hpsB1 ASN 344 H -0.03 0.09 -0.56 -0.55 8.53 7.49 3hpsB1 ASN 344 HA 0.00 0.30 0.67 -0.75 4.76 4.98 3hpsB1 ASN 344 HB2 -0.01 0.09 -0.14 -0.04 2.88 2.77 3hpsB1 ASN 344 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.83 3hpsB1 ASN 344 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 3hpsB1 ASN 344 HD22 -0.00 0.06 -0.01 -0.04 7.74 7.74 3hpsB1 ILE 345 H 0.05 0.82 0.07 -0.55 8.25 8.64 3hpsB1 ILE 345 HA 0.14 -0.00 0.34 -0.75 4.18 3.91 3hpsB1 ILE 345 HB 0.11 0.16 0.13 -0.04 1.89 2.26 3hpsB1 ILE 345 HG12 0.36 -0.07 -0.01 -0.04 1.49 1.73 3hpsB1 ILE 345 HG13 0.24 -0.08 0.06 -0.04 1.21 1.38 3hpsB1 ILE 345 HG23 0.16 0.10 -0.03 -0.04 0.93 1.12 3hpsB1 ILE 345 HD13 0.21 0.06 -0.25 -0.04 0.88 0.87 3hpsB1 ASP 346 H 0.06 0.24 -0.16 -0.55 8.40 8.00 3hpsB1 ASP 346 HA 0.05 0.10 0.49 -0.75 4.63 4.52 3hpsB1 ASP 346 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 3hpsB1 ASP 346 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 3hpsB1 GLU 347 H 0.04 0.20 -0.29 -0.55 8.60 8.01 3hpsB1 GLU 347 HA 0.03 0.05 0.43 -0.75 4.29 4.05 3hpsB1 GLU 347 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 3hpsB1 GLU 347 HB3 0.02 0.16 0.08 -0.04 1.99 2.21 3hpsB1 GLU 347 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.13 3hpsB1 GLU 347 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 3hpsB1 ILE 348 H 0.08 0.35 -0.20 -0.55 8.25 7.94 3hpsB1 ILE 348 HA 0.09 0.06 0.44 -0.75 4.18 4.01 3hpsB1 ILE 348 HB 0.23 0.12 0.16 -0.04 1.89 2.36 3hpsB1 ILE 348 HG12 0.02 0.01 0.01 -0.04 1.49 1.50 3hpsB1 ILE 348 HG13 0.05 0.07 0.04 -0.04 1.21 1.33 3hpsB1 ILE 348 HG23 0.18 -0.03 -0.08 -0.04 0.93 0.96 3hpsB1 ILE 348 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 3hpsB1 ARG 349 H 0.14 0.63 -0.11 -0.55 8.46 8.58 3hpsB1 ARG 349 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 3hpsB1 ARG 349 HB2 -0.21 0.01 0.10 -0.04 1.90 1.76 3hpsB1 ARG 349 HB3 -0.03 0.09 0.22 -0.04 1.80 2.04 3hpsB1 ARG 349 HG2 -0.13 0.01 -0.26 -0.04 1.67 1.25 3hpsB1 ARG 349 HG3 -0.39 -0.11 0.01 -0.04 1.67 1.13 3hpsB1 ARG 349 HD2 -0.28 0.04 -0.05 -0.04 3.22 2.89 3hpsB1 ARG 349 HD3 -0.09 0.04 -0.00 -0.04 3.22 3.13 3hpsB1 ARG 350 H 0.02 0.73 -0.07 -0.55 8.46 8.58 3hpsB1 ARG 350 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 3hpsB1 ARG 350 HB2 0.02 0.09 0.14 -0.04 1.90 2.10 3hpsB1 ARG 350 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 3hpsB1 ARG 350 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 3hpsB1 ARG 350 HG3 0.00 0.09 0.06 -0.04 1.67 1.78 3hpsB1 ARG 350 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 3hpsB1 ARG 350 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3hpsB1 THR 351 H 0.06 0.53 -0.23 -0.55 8.28 8.09 3hpsB1 THR 351 HA 0.12 0.02 0.52 -0.75 4.39 4.30 3hpsB1 THR 351 HB 0.08 0.07 0.14 -0.04 4.32 4.57 3hpsB1 THR 351 HG23 0.11 -0.02 -0.10 -0.04 1.22 1.17 3hpsB1 VAL 352 H 0.09 0.70 -0.04 -0.55 8.24 8.44 3hpsB1 VAL 352 HA 0.07 -0.04 0.39 -0.75 4.13 3.79 3hpsB1 VAL 352 HB 0.10 0.11 0.12 -0.04 2.12 2.41 3hpsB1 VAL 352 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.85 3hpsB1 VAL 352 HG23 0.20 -0.01 -0.01 -0.04 0.95 1.08 3hpsB1 GLU 353 H 0.01 0.63 -0.14 -0.55 8.60 8.55 3hpsB1 GLU 353 HA -0.02 0.13 0.45 -0.75 4.29 4.10 3hpsB1 GLU 353 HB2 -0.00 0.08 0.12 -0.04 2.09 2.25 3hpsB1 GLU 353 HB3 -0.01 -0.06 -0.06 -0.04 1.99 1.82 3hpsB1 GLU 353 HG2 -0.08 0.10 0.10 -0.04 2.34 2.42 3hpsB1 GLU 353 HG3 -0.12 0.13 0.07 -0.04 2.34 2.38 3hpsB1 TYR 354 H 0.15 0.56 -0.12 -0.55 8.29 8.32 3hpsB1 TYR 354 HA -0.01 0.01 0.51 -0.75 4.56 4.32 3hpsB1 TYR 354 HB2 -0.00 -0.03 0.11 -0.04 3.06 3.10 3hpsB1 TYR 354 HB3 0.00 0.12 0.22 -0.04 2.98 3.29 3hpsB1 TYR 354 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 3hpsB1 TYR 354 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.74 3hpsB1 CYS 355 H 0.03 0.61 -0.09 -0.55 8.50 8.50 3hpsB1 CYS 355 HA -0.43 -0.04 0.44 -0.75 4.58 3.79 3hpsB1 CYS 355 HB2 -0.02 0.04 0.11 -0.04 2.97 3.07 3hpsB1 CYS 355 HB3 -0.08 -0.08 -0.04 -0.04 2.97 2.74 3hpsB1 ASN 356 H -0.05 0.62 -0.06 -0.55 8.53 8.49 3hpsB1 ASN 356 HA -0.06 0.10 0.44 -0.75 4.76 4.49 3hpsB1 ASN 356 HB2 -0.01 0.12 0.07 -0.04 2.88 3.01 3hpsB1 ASN 356 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.65 3hpsB1 ASN 356 HD21 0.03 -0.14 -0.05 -0.04 7.03 6.83 3hpsB1 ASN 356 HD22 0.03 0.06 -0.09 -0.04 7.74 7.69 3hpsB1 GLN 357 H -0.06 0.41 -0.23 -0.55 8.47 8.04 3hpsB1 GLN 357 HA -0.02 0.09 0.30 -0.75 4.36 3.98 3hpsB1 GLN 357 HB2 -0.04 0.11 0.05 -0.04 2.15 2.22 3hpsB1 GLN 357 HB3 -0.03 -0.11 0.19 -0.04 2.02 2.04 3hpsB1 GLN 357 HG2 -0.06 0.04 0.04 -0.04 2.40 2.38 3hpsB1 GLN 357 HG3 -0.11 0.12 -0.30 -0.04 2.39 2.05 3hpsB1 GLN 357 HE21 -0.04 -0.09 -0.01 -0.04 6.97 6.78 3hpsB1 GLN 357 HE22 -0.07 0.17 -0.07 -0.04 7.69 7.68 3hpsB1 LEU 358 H -0.02 0.21 -0.17 -0.55 8.37 7.84 3hpsB1 LEU 358 HA -0.01 0.14 0.68 -0.75 4.35 4.41 3hpsB1 LEU 358 HB2 -0.00 -0.06 -0.11 -0.04 1.64 1.43 3hpsB1 LEU 358 HB3 0.01 0.06 -0.13 -0.04 1.64 1.53 3hpsB1 LEU 358 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 3hpsB1 LEU 358 HD13 0.00 0.03 0.04 -0.04 0.93 0.95 3hpsB1 LEU 358 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3hpsB1 PRO 359 HA -0.05 0.04 0.45 -0.51 4.44 4.37 3hpsB1 PRO 359 HB2 -0.03 0.06 -0.15 -0.04 2.28 2.12 3hpsB1 PRO 359 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 3hpsB1 PRO 359 HG2 0.02 -0.02 -0.03 -0.04 2.03 1.96 3hpsB1 PRO 359 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 3hpsB1 PRO 359 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 3hpsB1 PRO 359 HD3 -0.00 0.18 0.10 -0.04 3.65 3.88 3hpsB1 VAL 360 H -0.15 0.12 0.11 -0.55 8.24 7.78 3hpsB1 VAL 360 HA -0.13 0.13 0.72 -0.75 4.13 4.10 3hpsB1 VAL 360 HB -0.35 -0.00 0.09 -0.04 2.12 1.81 3hpsB1 VAL 360 HG13 -0.48 0.02 -0.18 -0.04 0.97 0.28 3hpsB1 VAL 360 HG23 -0.85 0.01 -0.01 -0.04 0.95 0.07 3hpsB1 HIS 361 H 0.17 0.18 0.06 -0.55 8.41 8.28 3hpsB1 HIS 361 HA 0.00 0.11 0.39 -0.75 4.63 4.38 3hpsB1 HIS 361 HB2 0.06 0.16 0.10 -0.04 3.26 3.54 3hpsB1 HIS 361 HB3 0.09 -0.07 0.03 -0.04 3.20 3.21 3hpsB1 HIS 361 HD2 0.01 0.10 0.03 -0.04 6.97 7.05 3hpsB1 HIS 361 HE1 -0.01 0.07 -0.02 -0.04 7.75 7.75 3hpsB1 GLU 362 H -0.79 0.21 0.17 -0.55 8.60 7.65 3hpsB1 GLU 362 HA -0.12 -0.06 0.41 -0.75 4.29 3.77 3hpsB1 GLU 362 HB2 -0.38 0.03 0.09 -0.04 2.09 1.79 3hpsB1 GLU 362 HB3 -0.11 0.01 0.03 -0.04 1.99 1.87 3hpsB1 GLU 362 HG2 -0.11 0.05 0.04 -0.04 2.34 2.28 3hpsB1 GLU 362 HG3 -0.13 0.00 0.09 -0.04 2.34 2.26 3hpsB1 ARG 363 H 0.23 0.04 -0.45 -0.55 8.46 7.72 3hpsB1 ARG 363 HA 0.04 0.20 0.69 -0.75 4.34 4.52 3hpsB1 ARG 363 HB2 0.24 -0.00 -0.03 -0.04 1.90 2.07 3hpsB1 ARG 363 HB3 0.06 0.06 0.08 -0.04 1.80 1.97 3hpsB1 ARG 363 HG2 0.04 0.03 -0.27 -0.04 1.67 1.43 3hpsB1 ARG 363 HG3 0.14 -0.05 -0.11 -0.04 1.67 1.61 3hpsB1 ARG 363 HD2 0.07 0.01 -0.03 -0.04 3.22 3.22 3hpsB1 ARG 363 HD3 0.04 0.05 -0.04 -0.04 3.22 3.22 3hpsB1 HIS 364 H 0.20 0.46 -0.33 -0.55 8.41 8.21 3hpsB1 HIS 364 HA 0.07 0.10 0.34 -0.75 4.63 4.39 3hpsB1 HIS 364 HB2 0.11 -0.04 0.08 -0.04 3.26 3.37 3hpsB1 HIS 364 HB3 0.10 -0.06 -0.02 -0.04 3.20 3.18 3hpsB1 HIS 364 HD2 0.25 0.32 -0.13 -0.04 6.97 7.37 3hpsB1 HIS 364 HE1 0.14 0.13 -0.20 -0.04 7.75 7.78 3hpsB1 PRO 365 HA -0.19 0.08 0.36 -0.51 4.44 4.19 3hpsB1 PRO 365 HB2 0.08 -0.10 0.09 -0.04 2.28 2.31 3hpsB1 PRO 365 HB3 -0.27 0.10 0.08 -0.04 2.02 1.89 3hpsB1 PRO 365 HG2 -0.11 -0.02 0.10 -0.04 2.03 1.95 3hpsB1 PRO 365 HG3 -0.13 0.12 0.11 -0.04 2.03 2.10 3hpsB1 PRO 365 HD2 -0.56 0.00 0.21 -0.04 3.68 3.30 3hpsB1 PRO 365 HD3 -0.18 0.25 0.24 -0.04 3.65 3.93 3hpsB1 TYR 366 H -0.35 0.20 0.10 -0.55 8.29 7.69 3hpsB1 TYR 366 HA 0.07 0.07 0.32 -0.75 4.56 4.26 3hpsB1 TYR 366 HB2 0.05 0.06 -0.17 -0.04 3.06 2.96 3hpsB1 TYR 366 HB3 0.08 0.03 -0.06 -0.04 2.98 2.99 3hpsB1 TYR 366 HD2 0.07 -0.01 -0.23 -0.04 7.15 6.95 3hpsB1 TYR 366 HE2 0.04 0.05 -0.10 -0.04 6.85 6.80 3hpsB1 GLY 367 H 0.33 0.47 -0.41 -0.55 8.43 8.28 3hpsB1 GLY 367 HA2 0.25 0.13 0.62 -0.51 4.01 4.51 3hpsB1 GLY 367 HA3 0.36 -0.08 0.19 -0.51 4.01 3.97 3hpsB1 GLY 368 H 0.11 0.49 -0.12 -0.55 8.43 8.37 3hpsB1 GLY 368 HA2 -0.01 0.08 0.20 -0.51 4.01 3.77 3hpsB1 GLY 368 HA3 0.04 -0.00 0.06 -0.51 4.01 3.60 3hpsB1 ASP 369 H -0.04 0.08 0.15 -0.55 8.40 8.04 3hpsB1 ASP 369 HA 0.02 0.09 0.36 -0.75 4.63 4.35 3hpsB1 ASP 369 HB2 -0.04 -0.09 0.15 -0.04 2.71 2.70 3hpsB1 ASP 369 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.63 3hpsB1 LEU 370 H -0.01 0.51 -0.19 -0.55 8.37 8.13 3hpsB1 LEU 370 HA 0.05 0.16 0.60 -0.75 4.35 4.40 3hpsB1 LEU 370 HB2 0.02 0.08 -0.06 -0.04 1.64 1.64 3hpsB1 LEU 370 HB3 0.11 -0.01 0.06 -0.04 1.64 1.77 3hpsB1 LEU 370 HG 0.01 -0.09 -0.07 -0.04 1.64 1.45 3hpsB1 LEU 370 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 3hpsB1 LEU 370 HD23 0.13 0.02 -0.12 -0.04 0.89 0.88 3hpsB1 VAL 371 H -0.09 0.44 -0.33 -0.55 8.24 7.71 3hpsB1 VAL 371 HA -0.10 0.10 0.16 -0.75 4.13 3.55 3hpsB1 VAL 371 HB -0.32 -0.04 0.04 -0.04 2.12 1.77 3hpsB1 VAL 371 HG13 -0.07 0.04 -0.24 -0.04 0.97 0.66 3hpsB1 VAL 371 HG23 -0.69 0.04 -0.24 -0.04 0.95 0.01 3hpsB1 TYR 372 H -0.01 0.14 -0.38 -0.55 8.29 7.49 3hpsB1 TYR 372 HA 0.15 0.23 0.79 -0.75 4.56 4.97 3hpsB1 TYR 372 HB2 0.09 0.07 0.01 -0.04 3.06 3.19 3hpsB1 TYR 372 HB3 0.17 -0.06 0.08 -0.04 2.98 3.12 3hpsB1 TYR 372 HD2 0.09 0.06 -0.08 -0.04 7.15 7.18 3hpsB1 TYR 372 HE2 0.09 0.07 -0.09 -0.04 6.85 6.89 3hpsB1 THR 373 H 0.09 0.38 -0.23 -0.55 8.28 7.98 3hpsB1 THR 373 HA -0.00 0.29 1.03 -0.75 4.39 4.95 3hpsB1 THR 373 HB 0.07 0.13 0.12 -0.04 4.32 4.60 3hpsB1 THR 373 HG23 -0.55 -0.03 -0.13 -0.04 1.22 0.47 3hpsB1 ALA 374 H -0.08 0.63 0.35 -0.55 8.40 8.75 3hpsB1 ALA 374 HA 0.15 0.08 0.76 -0.75 4.34 4.58 3hpsB1 ALA 374 HB3 0.26 0.01 -0.05 -0.04 1.41 1.59 3hpsB1 PHE 375 H 0.22 0.05 0.14 -0.55 8.34 8.20 3hpsB1 PHE 375 HA -0.02 0.30 0.84 -0.75 4.62 4.99 3hpsB1 PHE 375 HB2 -0.05 -0.05 0.09 -0.04 3.15 3.09 3hpsB1 PHE 375 HB3 -0.04 0.01 -0.06 -0.04 3.06 2.93 3hpsB1 PHE 375 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.17 3hpsB1 PHE 375 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 3hpsB1 PHE 375 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.19 3hpsB1 SER 376 H -0.01 0.00 0.14 -0.55 8.46 8.05 3hpsB1 SER 376 HA -0.05 0.11 0.59 -0.75 4.49 4.39 3hpsB1 SER 376 HB2 -0.29 0.12 0.15 -0.04 3.95 3.88 3hpsB1 SER 376 HB3 -0.58 0.04 0.20 -0.04 3.93 3.55 3hpsB1 GLY 377 H -0.01 0.20 0.22 -0.55 8.43 8.29 3hpsB1 GLY 377 HA2 0.02 0.18 0.49 -0.51 4.01 4.19 3hpsB1 GLY 377 HA3 0.01 0.11 0.33 -0.51 4.01 3.95 3hpsB1 SER 378 H -0.01 0.08 -0.09 -0.55 8.46 7.89 3hpsB1 SER 378 HA 0.05 0.13 0.42 -0.75 4.49 4.33 3hpsB1 SER 378 HB2 0.08 0.07 0.06 -0.04 3.95 4.12 3hpsB1 SER 378 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 3hpsB1 HIS 379 H 0.00 0.01 -0.32 -0.55 8.41 7.56 3hpsB1 HIS 379 HA -0.34 0.08 0.42 -0.75 4.63 4.03 3hpsB1 HIS 379 HB2 -0.16 0.01 0.09 -0.04 3.26 3.17 3hpsB1 HIS 379 HB3 -0.35 0.10 -0.03 -0.04 3.20 2.89 3hpsB1 HIS 379 HD2 -0.36 -0.08 -0.16 -0.04 6.97 6.33 3hpsB1 HIS 379 HE1 -0.11 0.04 0.03 -0.04 7.75 7.66 3hpsB1 GLN 380 H 0.08 0.53 -0.19 -0.55 8.47 8.34 3hpsB1 GLN 380 HA 0.17 0.03 0.33 -0.75 4.36 4.14 3hpsB1 GLN 380 HB2 0.06 0.06 0.10 -0.04 2.15 2.34 3hpsB1 GLN 380 HB3 0.11 0.02 -0.03 -0.04 2.02 2.08 3hpsB1 GLN 380 HG2 0.15 -0.04 -0.05 -0.04 2.40 2.43 3hpsB1 GLN 380 HG3 0.08 0.01 -0.20 -0.04 2.39 2.24 3hpsB1 GLN 380 HE21 -0.05 0.21 -0.13 -0.04 6.97 6.95 3hpsB1 GLN 380 HE22 -0.07 0.33 0.08 -0.04 7.69 8.00 3hpsB1 ASP 381 H 0.06 0.55 -0.16 -0.55 8.40 8.31 3hpsB1 ASP 381 HA 0.04 0.05 0.41 -0.75 4.63 4.38 3hpsB1 ASP 381 HB2 0.04 0.03 0.09 -0.04 2.71 2.83 3hpsB1 ASP 381 HB3 0.05 0.04 0.15 -0.04 2.70 2.91 3hpsB1 ALA 382 H 0.09 0.51 -0.15 -0.55 8.40 8.30 3hpsB1 ALA 382 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 3hpsB1 ALA 382 HB3 0.18 0.01 0.10 -0.04 1.41 1.66 3hpsB1 ILE 383 H 0.07 0.59 -0.16 -0.55 8.25 8.20 3hpsB1 ILE 383 HA -0.08 0.06 0.52 -0.75 4.18 3.92 3hpsB1 ILE 383 HB -0.06 0.08 0.12 -0.04 1.89 1.99 3hpsB1 ILE 383 HG12 -0.09 0.09 -0.03 -0.04 1.49 1.42 3hpsB1 ILE 383 HG13 0.11 0.01 -0.02 -0.04 1.21 1.26 3hpsB1 ILE 383 HG23 -0.61 -0.02 -0.18 -0.04 0.93 0.08 3hpsB1 ILE 383 HD13 -0.09 -0.04 -0.20 -0.04 0.88 0.51 3hpsB1 ASN 384 H 0.02 0.63 -0.06 -0.55 8.53 8.58 3hpsB1 ASN 384 HA 0.01 0.00 0.52 -0.75 4.76 4.54 3hpsB1 ASN 384 HB2 0.03 0.13 0.19 -0.04 2.88 3.19 3hpsB1 ASN 384 HB3 0.02 -0.05 0.00 -0.04 2.79 2.73 3hpsB1 ASN 384 HD21 0.08 -0.02 -0.09 -0.04 7.03 6.96 3hpsB1 ASN 384 HD22 0.05 -0.06 -0.07 -0.04 7.74 7.62 3hpsB1 LYS 385 H -0.01 0.55 -0.11 -0.55 8.42 8.30 3hpsB1 LYS 385 HA -0.02 0.01 0.52 -0.75 4.32 4.08 3hpsB1 LYS 385 HB2 -0.02 0.08 0.20 -0.04 1.87 2.10 3hpsB1 LYS 385 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 3hpsB1 LYS 385 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 3hpsB1 LYS 385 HG3 0.00 0.06 0.05 -0.04 1.46 1.54 3hpsB1 LYS 385 HD2 0.01 0.00 -0.10 -0.04 1.69 1.56 3hpsB1 LYS 385 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.61 3hpsB1 LYS 385 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 3hpsB1 LYS 385 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3hpsB1 GLY 386 H -0.08 0.55 -0.10 -0.55 8.43 8.25 3hpsB1 GLY 386 HA2 -0.14 0.01 0.50 -0.51 4.01 3.87 3hpsB1 GLY 386 HA3 -0.20 0.06 0.49 -0.51 4.01 3.85 3hpsB1 LEU 387 H -0.13 0.65 -0.07 -0.55 8.37 8.28 3hpsB1 LEU 387 HA -0.15 -0.02 0.42 -0.75 4.35 3.84 3hpsB1 LEU 387 HB2 -0.05 0.17 0.26 -0.04 1.64 1.99 3hpsB1 LEU 387 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.60 3hpsB1 LEU 387 HG 0.05 -0.04 0.03 -0.04 1.64 1.63 3hpsB1 LEU 387 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.81 3hpsB1 LEU 387 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 3hpsB1 ASP 388 H -0.04 0.69 -0.06 -0.55 8.40 8.44 3hpsB1 ASP 388 HA -0.01 -0.00 0.48 -0.75 4.63 4.34 3hpsB1 ASP 388 HB2 -0.02 0.10 0.20 -0.04 2.71 2.94 3hpsB1 ASP 388 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.59 3hpsB1 ALA 389 H -0.06 0.63 -0.14 -0.55 8.40 8.28 3hpsB1 ALA 389 HA -0.04 -0.03 0.47 -0.75 4.34 3.99 3hpsB1 ALA 389 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 3hpsB1 MET 390 H -0.10 0.60 -0.08 -0.55 8.47 8.36 3hpsB1 MET 390 HA -0.05 0.01 0.51 -0.75 4.52 4.23 3hpsB1 MET 390 HB2 -0.10 0.13 0.21 -0.04 2.15 2.35 3hpsB1 MET 390 HB3 -0.03 -0.06 -0.01 -0.04 2.03 1.89 3hpsB1 MET 390 HG2 -0.10 0.04 0.07 -0.04 2.63 2.60 3hpsB1 MET 390 HG3 -0.20 0.14 0.10 -0.04 2.56 2.56 3hpsB1 MET 390 HE3 0.18 -0.00 -0.09 -0.04 2.10 2.15 3hpsB1 LYS 391 H -0.02 0.59 -0.08 -0.55 8.42 8.35 3hpsB1 LYS 391 HA 0.01 -0.05 0.47 -0.75 4.32 4.00 3hpsB1 LEU 392 H -0.01 0.60 -0.07 -0.55 8.37 8.34 3hpsB1 LEU 392 HA -0.00 -0.01 0.45 -0.75 4.35 4.03 3hpsB1 ASP 393 H -0.02 0.62 -0.08 -0.55 8.40 8.37 3hpsB1 ASP 393 HA -0.01 -0.01 0.49 -0.75 4.63 4.35 3hpsB1 ASP 393 HB2 -0.02 0.14 0.17 -0.04 2.71 2.96 3hpsB1 ASP 393 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 3hpsB1 ALA 394 H 0.00 0.53 -0.18 -0.55 8.40 8.20 3hpsB1 ALA 394 HA 0.01 0.01 0.40 -0.75 4.34 4.00 3hpsB1 ALA 394 HB3 0.02 0.08 0.04 -0.04 1.41 1.50 3hpsB1 ASP 395 H 0.01 0.66 0.02 -0.55 8.40 8.53 3hpsB1 ASP 395 HA 0.01 -0.02 0.47 -0.75 4.63 4.33 3hpsB1 ASP 395 HB2 0.00 0.14 0.21 -0.04 2.71 3.03 3hpsB1 ASP 395 HB3 0.00 -0.06 0.03 -0.04 2.70 2.64 3hpsB1 ALA 396 H 0.00 0.43 -0.22 -0.55 8.40 8.06 3hpsB1 ALA 396 HA 0.00 0.03 0.49 -0.75 4.34 4.11 3hpsB1 ALA 396 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 3hpsB1 ALA 397 H 0.00 0.35 -0.35 -0.55 8.40 7.85 3hpsB1 ALA 397 HA 0.00 0.12 0.78 -0.75 4.34 4.49 3hpsB1 ALA 397 HB3 0.01 -0.02 0.07 -0.04 1.41 1.42 3hpsB1 ASP 398 H 0.00 0.29 -0.49 -0.55 8.40 7.66 3hpsB1 ASP 398 HA 0.01 0.01 0.33 -0.75 4.63 4.22 3hpsB1 CYS 399 H 0.01 0.40 -0.01 -0.55 8.50 8.36 3hpsB1 CYS 399 HA 0.01 0.11 0.80 -0.75 4.58 4.75 3hpsB1 CYS 399 HB2 0.01 0.03 -0.21 -0.04 2.97 2.77 3hpsB1 CYS 399 HB3 0.02 -0.02 -0.24 -0.04 2.97 2.70 3hpsB1 ASP 400 H 0.02 0.18 0.10 -0.55 8.40 8.15 3hpsB1 ASP 400 HA 0.03 0.11 0.66 -0.75 4.63 4.67 3hpsB1 ASP 400 HB2 0.02 0.08 0.09 -0.04 2.71 2.86 3hpsB1 ASP 400 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 3hpsB1 VAL 401 H 0.04 0.22 0.18 -0.55 8.24 8.13 3hpsB1 VAL 401 HA 0.05 0.12 0.33 -0.75 4.13 3.87 3hpsB1 VAL 401 HB 0.04 0.06 0.13 -0.04 2.12 2.31 3hpsB1 VAL 401 HG13 0.07 -0.00 -0.01 -0.04 0.97 0.99 3hpsB1 VAL 401 HG23 0.05 0.04 -0.14 -0.04 0.95 0.87 3hpsB1 ASP 402 H 0.06 0.03 -0.29 -0.55 8.40 7.66 3hpsB1 ASP 402 HA 0.12 0.11 0.33 -0.75 4.63 4.43 3hpsB1 ASP 402 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.68 3hpsB1 ASP 402 HB3 0.05 0.03 0.07 -0.04 2.70 2.80 3hpsB1 ASP 403 H 0.06 0.43 -0.50 -0.55 8.40 7.85 3hpsB1 ASP 403 HA 0.06 0.19 0.92 -0.75 4.63 5.04 3hpsB1 ASP 403 HB2 0.04 0.06 0.03 -0.04 2.71 2.79 3hpsB1 ASP 403 HB3 0.04 -0.01 0.13 -0.04 2.70 2.81 3hpsB1 MET 404 H 0.08 0.36 -0.19 -0.55 8.47 8.17 3hpsB1 MET 404 HA 0.05 0.14 0.77 -0.75 4.52 4.73 3hpsB1 MET 404 HB2 0.05 0.09 0.05 -0.04 2.15 2.30 3hpsB1 MET 404 HB3 0.04 -0.01 0.02 -0.04 2.03 2.03 3hpsB1 MET 404 HG2 0.03 -0.01 -0.07 -0.04 2.63 2.53 3hpsB1 MET 404 HG3 0.04 -0.02 -0.24 -0.04 2.56 2.29 3hpsB1 MET 404 HE3 0.01 0.02 -0.18 -0.04 2.10 1.91 3hpsB1 LEU 405 H 0.04 0.08 0.10 -0.55 8.37 8.04 3hpsB1 LEU 405 HA 0.08 0.01 0.32 -0.75 4.35 4.00 3hpsB1 LEU 405 HB2 0.02 -0.00 0.11 -0.04 1.64 1.73 3hpsB1 LEU 405 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 3hpsB1 LEU 405 HG 0.02 0.13 -0.37 -0.04 1.64 1.38 3hpsB1 LEU 405 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 3hpsB1 LEU 405 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3hpsB1 TRP 406 H 0.24 0.09 0.16 -0.55 7.97 7.91 3hpsB1 TRP 406 HA -0.01 0.07 0.61 -0.75 4.62 4.53 3hpsB1 TRP 406 HB2 -0.00 0.02 0.12 -0.04 3.23 3.33 3hpsB1 TRP 406 HB3 -0.03 0.04 0.18 -0.04 3.23 3.38 3hpsB1 TRP 406 HD1 -0.00 0.15 -0.19 -0.04 7.22 7.14 3hpsB1 TRP 406 HE1 0.02 0.64 -0.28 -0.04 10.20 10.54 3hpsB1 TRP 406 HE3 0.01 0.12 -0.01 -0.04 7.59 7.67 3hpsB1 TRP 406 HZ2 -0.01 0.04 -0.09 -0.04 7.44 7.34 3hpsB1 TRP 406 HZ3 0.01 0.00 -0.02 -0.04 7.13 7.08 3hpsB1 TRP 406 HH2 -0.01 -0.03 0.00 -0.04 7.19 7.11 3hpsB1 GLN 407 H -0.57 0.18 0.01 -0.55 8.47 7.54 3hpsB1 GLN 407 HA -0.26 0.14 0.72 -0.75 4.36 4.21 3hpsB1 GLN 407 HB2 -0.20 0.03 0.12 -0.04 2.15 2.06 3hpsB1 GLN 407 HB3 -0.18 -0.05 0.09 -0.04 2.02 1.84 3hpsB1 GLN 407 HG2 -0.07 0.03 -0.73 -0.04 2.40 1.59 3hpsB1 GLN 407 HG3 -0.08 -0.03 -0.12 -0.04 2.39 2.12 3hpsB1 GLN 407 HE21 -0.04 -0.08 0.00 -0.04 6.97 6.82 3hpsB1 GLN 407 HE22 -0.04 0.52 0.07 -0.04 7.69 8.20 3hpsB1 VAL 408 H -0.66 0.31 -0.10 -0.55 8.24 7.25 3hpsB1 VAL 408 HA -0.41 0.19 0.98 -0.75 4.13 4.14 3hpsB1 VAL 408 HB -0.81 0.03 0.01 -0.04 2.12 1.32 3hpsB1 VAL 408 HG13 -0.21 0.06 -0.05 -0.04 0.97 0.72 3hpsB1 VAL 408 HG23 -1.34 -0.05 -0.28 -0.04 0.95 -0.76 3hpsB1 PRO 409 HA -0.29 0.01 0.31 -0.51 4.44 3.97 3hpsB1 PRO 409 HB2 -0.08 -0.01 -0.11 -0.04 2.28 2.03 3hpsB1 PRO 409 HB3 -0.49 -0.01 0.03 -0.04 2.02 1.52 3hpsB1 PRO 409 HG2 -0.09 0.06 0.03 -0.04 2.03 1.98 3hpsB1 PRO 409 HG3 -0.17 0.03 0.02 -0.04 2.03 1.87 3hpsB1 PRO 409 HD2 -0.15 0.17 0.19 -0.04 3.68 3.85 3hpsB1 PRO 409 HD3 -0.20 0.20 0.15 -0.04 3.65 3.76 3hpsB1 TYR 410 H -0.34 0.12 0.11 -0.55 8.29 7.63 3hpsB1 TYR 410 HA -0.04 -0.03 0.31 -0.75 4.56 4.05 3hpsB1 TYR 410 HB2 -0.06 0.23 -0.13 -0.04 3.06 3.07 3hpsB1 TYR 410 HB3 -0.03 -0.02 0.09 -0.04 2.98 2.98 3hpsB1 TYR 410 HD2 -0.19 0.11 -0.12 -0.04 7.15 6.91 3hpsB1 TYR 410 HE2 -0.22 0.02 -0.03 -0.04 6.85 6.57 3hpsB1 LEU 411 H 0.12 0.42 -0.62 -0.55 8.37 7.75 3hpsB1 LEU 411 HA 0.26 0.17 0.85 -0.75 4.35 4.88 3hpsB1 LEU 411 HB2 0.46 0.03 0.01 -0.04 1.64 2.10 3hpsB1 LEU 411 HB3 0.49 0.12 0.03 -0.04 1.64 2.24 3hpsB1 LEU 411 HG 0.13 0.02 -0.28 -0.04 1.64 1.46 3hpsB1 LEU 411 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 3hpsB1 LEU 411 HD23 0.33 0.04 -0.02 -0.04 0.89 1.20 3hpsB1 PRO 412 HA 0.20 0.08 0.40 -0.51 4.44 4.61 3hpsB1 PRO 412 HB2 0.16 0.03 -0.05 -0.04 2.28 2.38 3hpsB1 PRO 412 HB3 0.10 0.01 0.07 -0.04 2.02 2.16 3hpsB1 PRO 412 HG2 0.10 -0.01 0.06 -0.04 2.03 2.14 3hpsB1 PRO 412 HG3 0.04 -0.00 0.04 -0.04 2.03 2.06 3hpsB1 PRO 412 HD2 0.17 0.19 0.20 -0.04 3.68 4.20 3hpsB1 PRO 412 HD3 0.12 0.08 -0.13 -0.04 3.65 3.68 3hpsB1 ILE 413 H 0.19 0.13 -0.22 -0.55 8.25 7.79 3hpsB1 ILE 413 HA -0.33 0.26 0.79 -0.75 4.18 4.15 3hpsB1 ILE 413 HB -0.03 0.02 -0.02 -0.04 1.89 1.82 3hpsB1 ILE 413 HG12 0.35 -0.06 -0.13 -0.04 1.49 1.61 3hpsB1 ILE 413 HG13 0.05 -0.04 -0.50 -0.04 1.21 0.67 3hpsB1 ILE 413 HG23 0.17 0.01 -0.21 -0.04 0.93 0.85 3hpsB1 ILE 413 HD13 0.27 0.01 -0.16 -0.04 0.88 0.95 3hpsB1 ASP 414 H -1.29 0.18 0.07 -0.55 8.40 6.81 3hpsB1 ASP 414 HA -1.88 0.17 0.62 -0.75 4.63 2.79 3hpsB1 ASP 414 HB2 -1.48 0.12 0.12 -0.04 2.71 1.44 3hpsB1 ASP 414 HB3 -0.56 -0.04 0.16 -0.04 2.70 2.22 3hpsB1 PRO 415 HA -0.66 0.08 0.18 -0.51 4.44 3.53 3hpsB1 PRO 415 HB2 -0.19 0.06 -0.46 -0.04 2.28 1.65 3hpsB1 PRO 415 HB3 -0.73 0.01 -0.30 -0.04 2.02 0.96 3hpsB1 PRO 415 HG2 0.10 -0.01 -0.05 -0.04 2.03 2.04 3hpsB1 PRO 415 HG3 -0.13 0.11 -0.02 -0.04 2.03 1.96 3hpsB1 PRO 415 HD2 -0.08 0.03 0.17 -0.04 3.68 3.76 3hpsB1 PRO 415 HD3 -0.12 0.33 0.29 -0.04 3.65 4.10 3hpsB1 ARG 416 H -0.20 0.09 -0.38 -0.55 8.46 7.42 3hpsB1 ARG 416 HA -0.08 0.18 0.44 -0.75 4.34 4.12 3hpsB1 ASP 417 H -0.18 0.53 -0.37 -0.55 8.40 7.83 3hpsB1 ASP 417 HA -0.06 0.11 0.43 -0.75 4.63 4.36 3hpsB1 ASP 417 HB2 0.02 0.11 0.06 -0.04 2.71 2.86 3hpsB1 ASP 417 HB3 0.06 -0.02 0.09 -0.04 2.70 2.79 3hpsB1 VAL 418 H -0.13 0.38 -0.36 -0.55 8.24 7.58 3hpsB1 VAL 418 HA -0.08 0.18 0.81 -0.75 4.13 4.29 3hpsB1 VAL 418 HB 0.02 -0.13 0.19 -0.04 2.12 2.16 3hpsB1 VAL 418 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 3hpsB1 VAL 418 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 3hpsB1 GLY 419 H -0.07 0.38 -0.19 -0.55 8.43 8.01 3hpsB1 GLY 419 HA2 -0.03 0.07 0.40 -0.51 4.01 3.94 3hpsB1 GLY 419 HA3 -0.01 -0.05 0.54 -0.51 4.01 3.98 3hpsB1 ARG 420 H -0.12 0.46 -0.18 -0.55 8.46 8.07 3hpsB1 ARG 420 HA -0.00 0.13 0.75 -0.75 4.34 4.47 3hpsB1 ARG 420 HB2 -0.38 0.03 -0.05 -0.04 1.90 1.46 3hpsB1 ARG 420 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 3hpsB1 ARG 420 HG2 0.03 -0.02 -0.30 -0.04 1.67 1.35 3hpsB1 ARG 420 HG3 0.18 0.09 -0.07 -0.04 1.67 1.83 3hpsB1 ARG 420 HD2 0.07 0.01 -0.02 -0.04 3.22 3.23 3hpsB1 ARG 420 HD3 0.11 -0.07 -0.08 -0.04 3.22 3.15 3hpsB1 THR 421 H 0.01 0.24 0.07 -0.55 8.28 8.06 3hpsB1 THR 421 HA 0.03 0.11 0.78 -0.75 4.39 4.56 3hpsB1 THR 421 HB 0.04 -0.05 -0.05 -0.04 4.32 4.23 3hpsB1 THR 421 HG23 0.07 0.09 -0.06 -0.04 1.22 1.28 3hpsB1 TYR 422 H 0.19 0.09 0.10 -0.55 8.29 8.12 3hpsB1 TYR 422 HA 0.13 0.24 0.69 -0.75 4.56 4.87 3hpsB1 TYR 422 HB2 0.16 0.02 0.10 -0.04 3.06 3.30 3hpsB1 TYR 422 HB3 0.12 -0.04 0.12 -0.04 2.98 3.13 3hpsB1 TYR 422 HD2 0.12 0.09 -0.07 -0.04 7.15 7.25 3hpsB1 TYR 422 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.70 3hpsB1 GLU 423 H -0.12 0.65 0.27 -0.55 8.60 8.85 3hpsB1 GLU 423 HA -0.33 0.14 0.80 -0.75 4.29 4.15 3hpsB1 GLU 423 HB2 -0.07 0.07 -0.15 -0.04 2.09 1.90 3hpsB1 GLU 423 HB3 -0.13 -0.06 0.09 -0.04 1.99 1.86 3hpsB1 GLU 423 HG2 -0.19 -0.04 -0.27 -0.04 2.34 1.80 3hpsB1 GLU 423 HG3 -0.13 0.02 -0.06 -0.04 2.34 2.12 3hpsB1 ALA 424 H -0.49 0.24 0.04 -0.55 8.40 7.64 3hpsB1 ALA 424 HA -0.25 0.18 0.87 -0.75 4.34 4.39 3hpsB1 ALA 424 HB3 -0.13 0.01 0.04 -0.04 1.41 1.29 3hpsB1 VAL 425 H -0.36 0.52 0.20 -0.55 8.24 8.05 3hpsB1 VAL 425 HA -0.20 0.05 0.59 -0.75 4.13 3.81 3hpsB1 VAL 425 HB -1.12 -0.01 0.01 -0.04 2.12 0.96 3hpsB1 VAL 425 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 3hpsB1 VAL 425 HG23 -0.39 0.01 -0.16 -0.04 0.95 0.38 3hpsB1 ILE 426 H -0.08 0.15 0.19 -0.55 8.25 7.96 3hpsB1 ILE 426 HA -0.02 0.17 0.86 -0.75 4.18 4.45 3hpsB1 ILE 426 HB -0.08 -0.10 0.15 -0.04 1.89 1.82 3hpsB1 ILE 426 HG12 -0.10 0.05 -0.18 -0.04 1.49 1.22 3hpsB1 ILE 426 HG13 -0.10 0.04 0.01 -0.04 1.21 1.12 3hpsB1 ILE 426 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 3hpsB1 ILE 426 HD13 -0.04 0.04 -0.19 -0.04 0.88 0.65 3hpsB1 ARG 427 H 0.04 0.18 0.11 -0.55 8.46 8.24 3hpsB1 ARG 427 HA 0.06 -0.02 0.68 -0.75 4.34 4.31 3hpsB1 ARG 427 HB2 0.05 0.02 0.10 -0.04 1.90 2.03 3hpsB1 ARG 427 HB3 0.04 0.06 -0.18 -0.04 1.80 1.68 3hpsB1 ARG 427 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 3hpsB1 ARG 427 HG3 0.06 -0.04 0.01 -0.04 1.67 1.66 3hpsB1 ARG 427 HD2 0.20 -0.03 -0.16 -0.04 3.22 3.19 3hpsB1 ARG 427 HD3 0.14 0.05 -0.03 -0.04 3.22 3.33 3hpsB1 VAL 428 H 0.05 -0.06 0.17 -0.55 8.24 7.85 3hpsB1 VAL 428 HA 0.05 0.48 1.01 -0.75 4.13 4.91 3hpsB1 VAL 428 HB 0.07 -0.20 0.14 -0.04 2.12 2.09 3hpsB1 VAL 428 HG13 0.08 0.04 -0.19 -0.04 0.97 0.86 3hpsB1 VAL 428 HG23 0.08 0.00 -0.18 -0.04 0.95 0.81 3hpsB1 ASN 429 H 0.04 0.82 0.10 -0.55 8.53 8.94 3hpsB1 ASN 429 HA 0.02 0.15 0.60 -0.75 4.76 4.78 3hpsB1 LYS 434 HA -0.14 -0.12 0.27 -0.75 4.32 3.58 3hpsB1 GLY 435 H -0.09 0.03 0.11 -0.55 8.43 7.93 3hpsB1 GLY 435 HA2 0.08 0.24 0.74 -0.51 4.01 4.56 3hpsB1 GLY 435 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 3hpsB1 GLY 436 H 0.07 0.10 0.15 -0.55 8.43 8.20 3hpsB1 GLY 436 HA2 0.06 0.05 0.46 -0.51 4.01 4.06 3hpsB1 GLY 436 HA3 0.06 0.18 0.72 -0.51 4.01 4.46 3hpsB1 VAL 437 H 0.06 0.24 0.16 -0.55 8.24 8.15 3hpsB1 VAL 437 HA 0.12 0.08 0.24 -0.75 4.13 3.82 3hpsB1 VAL 437 HB 0.07 -0.04 0.17 -0.04 2.12 2.29 3hpsB1 VAL 437 HG13 0.25 0.03 -0.14 -0.04 0.97 1.07 3hpsB1 VAL 437 HG23 0.08 0.04 0.03 -0.04 0.95 1.06 3hpsB1 ALA 438 H 0.04 0.09 -0.07 -0.55 8.40 7.92 3hpsB1 ALA 438 HA -0.03 0.06 0.33 -0.75 4.34 3.94 3hpsB1 ALA 438 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3hpsB1 TYR 439 H 0.14 0.12 -0.32 -0.55 8.29 7.68 3hpsB1 TYR 439 HA -0.04 0.04 0.37 -0.75 4.56 4.18 3hpsB1 TYR 439 HB2 -0.03 -0.06 0.03 -0.04 3.06 2.96 3hpsB1 TYR 439 HB3 -0.01 0.22 -0.05 -0.04 2.98 3.10 3hpsB1 TYR 439 HD2 -0.03 0.00 -0.17 -0.04 7.15 6.91 3hpsB1 TYR 439 HE2 -0.03 0.05 -0.05 -0.04 6.85 6.77 3hpsB1 ILE 440 H 0.14 0.52 -0.12 -0.55 8.25 8.23 3hpsB1 ILE 440 HA -0.10 0.06 0.36 -0.75 4.18 3.74 3hpsB1 ILE 440 HB 0.10 0.04 0.01 -0.04 1.89 2.00 3hpsB1 ILE 440 HG12 0.13 0.19 -0.11 -0.04 1.49 1.66 3hpsB1 ILE 440 HG13 0.11 -0.05 -0.06 -0.04 1.21 1.16 3hpsB1 ILE 440 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 3hpsB1 ILE 440 HD13 0.22 -0.02 -0.06 -0.04 0.88 0.98 3hpsB1 MET 441 H 0.01 0.62 -0.17 -0.55 8.47 8.38 3hpsB1 MET 441 HA 0.12 -0.01 0.31 -0.75 4.52 4.19 3hpsB1 MET 441 HB2 -0.07 0.09 0.08 -0.04 2.15 2.21 3hpsB1 MET 441 HB3 -0.13 -0.00 -0.07 -0.04 2.03 1.79 3hpsB1 MET 441 HG2 0.03 0.07 -0.02 -0.04 2.63 2.67 3hpsB1 MET 441 HG3 -0.21 -0.06 -0.10 -0.04 2.56 2.15 3hpsB1 MET 441 HE3 -0.71 -0.00 -0.08 -0.04 2.10 1.26 3hpsB1 LYS 442 H -0.12 0.39 -0.24 -0.55 8.42 7.89 3hpsB1 LYS 442 HA -0.10 -0.02 0.45 -0.75 4.32 3.90 3hpsB1 LYS 442 HB2 -0.13 0.05 0.08 -0.04 1.87 1.82 3hpsB1 LYS 442 HB3 -0.20 0.07 0.15 -0.04 1.79 1.77 3hpsB1 LYS 442 HG2 -0.13 -0.06 -0.10 -0.04 1.46 1.13 3hpsB1 LYS 442 HG3 -0.16 0.01 -0.24 -0.04 1.46 1.03 3hpsB1 LYS 442 HD2 -0.10 -0.05 -0.19 -0.04 1.69 1.31 3hpsB1 LYS 442 HD3 -0.14 -0.03 -0.53 -0.04 1.68 0.94 3hpsB1 LYS 442 HE2 -0.15 -0.04 -0.12 -0.04 2.99 2.64 3hpsB1 LYS 442 HE3 -0.11 0.00 -0.12 -0.04 2.99 2.72 3hpsB1 THR 443 H -0.35 0.67 0.05 -0.55 8.28 8.10 3hpsB1 THR 443 HA -0.25 0.03 0.33 -0.75 4.39 3.75 3hpsB1 THR 443 HB -0.36 0.00 0.03 -0.04 4.32 3.95 3hpsB1 THR 443 HG23 -0.22 -0.02 0.00 -0.04 1.22 0.95 3hpsB1 ASP 444 H -0.26 0.67 -0.06 -0.55 8.40 8.19 3hpsB1 ASP 444 HA -0.35 0.14 0.71 -0.75 4.63 4.38 3hpsB1 ASP 444 HB2 -0.49 0.12 0.02 -0.04 2.71 2.32 3hpsB1 ASP 444 HB3 -0.79 -0.06 0.02 -0.04 2.70 1.82 3hpsB1 HIS 445 H -0.23 0.18 -0.23 -0.55 8.41 7.59 3hpsB1 HIS 445 HA -0.34 0.19 0.93 -0.75 4.63 4.65 3hpsB1 HIS 445 HB2 -0.25 0.11 0.06 -0.04 3.26 3.14 3hpsB1 HIS 445 HB3 -0.59 -0.04 0.10 -0.04 3.20 2.62 3hpsB1 HIS 445 HD2 -0.13 -0.00 -0.14 -0.04 6.97 6.66 3hpsB1 HIS 445 HE1 -0.99 -0.04 -0.07 -0.04 7.75 6.60 3hpsB1 GLY 446 H -0.11 0.26 0.01 -0.55 8.43 8.04 3hpsB1 GLY 446 HA2 -0.04 0.13 0.34 -0.51 4.01 3.93 3hpsB1 GLY 446 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 3hpsB1 LEU 447 H 0.01 0.36 -0.22 -0.55 8.37 7.97 3hpsB1 LEU 447 HA 0.35 0.14 0.75 -0.75 4.35 4.84 3hpsB1 LEU 447 HB2 -0.01 -0.05 -0.13 -0.04 1.64 1.41 3hpsB1 LEU 447 HB3 0.24 -0.04 -0.22 -0.04 1.64 1.58 3hpsB1 LEU 447 HG 0.10 0.19 -0.29 -0.04 1.64 1.60 3hpsB1 LEU 447 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.86 3hpsB1 LEU 447 HD23 0.12 0.02 -0.18 -0.04 0.89 0.80 3hpsB1 SER 448 H 0.18 0.23 -0.03 -0.55 8.46 8.29 3hpsB1 SER 448 HA -0.17 0.13 0.75 -0.75 4.49 4.44 3hpsB1 SER 448 HB2 -0.51 -0.00 0.08 -0.04 3.95 3.47 3hpsB1 SER 448 HB3 -0.28 -0.01 -0.08 -0.04 3.93 3.52 3hpsB1 LEU 449 H -0.20 0.19 -0.10 -0.55 8.37 7.71 3hpsB1 LEU 449 HA -0.64 0.14 0.29 -0.75 4.35 3.39 3hpsB1 LEU 449 HB2 -0.22 -0.08 -0.03 -0.04 1.64 1.27 3hpsB1 LEU 449 HB3 -0.31 0.01 -0.14 -0.04 1.64 1.16 3hpsB1 LEU 449 HG -0.16 0.05 -0.13 -0.04 1.64 1.36 3hpsB1 LEU 449 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.59 3hpsB1 LEU 449 HD23 -0.10 0.01 -0.25 -0.04 0.89 0.51 3hpsB1 PRO 450 HA -0.53 0.10 0.50 -0.51 4.44 4.00 3hpsB1 PRO 450 HB2 -1.19 -0.15 -0.03 -0.04 2.28 0.87 3hpsB1 PRO 450 HB3 -0.64 0.06 0.04 -0.04 2.02 1.43 3hpsB1 PRO 450 HG2 -0.50 0.04 -0.03 -0.04 2.03 1.51 3hpsB1 PRO 450 HG3 -0.81 0.10 0.02 -0.04 2.03 1.30 3hpsB1 PRO 450 HD2 -0.97 0.05 0.11 -0.04 3.68 2.84 3hpsB1 PRO 450 HD3 -1.41 0.36 0.17 -0.04 3.65 2.73 3hpsB1 ARG 451 H -0.26 0.19 0.13 -0.55 8.46 7.97 3hpsB1 ARG 451 HA -0.17 0.09 0.25 -0.75 4.34 3.76 3hpsB1 ARG 452 H -0.11 0.09 -0.25 -0.55 8.46 7.64 3hpsB1 ARG 452 HA 0.04 0.12 0.38 -0.75 4.34 4.13 3hpsB1 ARG 452 HB2 0.48 -0.04 -0.03 -0.04 1.90 2.27 3hpsB1 ARG 452 HB3 0.55 0.08 -0.08 -0.04 1.80 2.31 3hpsB1 ARG 452 HG2 0.14 0.05 -0.05 -0.04 1.67 1.78 3hpsB1 ARG 452 HG3 0.14 -0.06 -0.05 -0.04 1.67 1.66 3hpsB1 ARG 452 HD2 0.19 0.05 -0.08 -0.04 3.22 3.35 3hpsB1 ARG 452 HD3 0.15 0.04 -0.06 -0.04 3.22 3.31 3hpsB1 LEU 453 H -0.89 0.14 -0.39 -0.55 8.37 6.68 3hpsB1 LEU 453 HA -0.73 0.11 0.56 -0.75 4.35 3.53 3hpsB1 LEU 453 HB2 -1.88 -0.06 -0.01 -0.04 1.64 -0.36 3hpsB1 LEU 453 HB3 -0.68 0.07 -0.08 -0.04 1.64 0.92 3hpsB1 LEU 453 HG -0.50 0.00 -0.05 -0.04 1.64 1.05 3hpsB1 LEU 453 HD13 -0.22 0.00 -0.13 -0.04 0.93 0.53 3hpsB1 LEU 453 HD23 -0.32 -0.01 -0.15 -0.04 0.89 0.37 3hpsB1 GLN 454 H -0.28 0.47 -0.22 -0.55 8.47 7.90 3hpsB1 GLN 454 HA 0.04 0.01 0.33 -0.75 4.36 3.98 3hpsB1 GLN 454 HB2 -0.10 0.20 0.13 -0.04 2.15 2.33 3hpsB1 GLN 454 HB3 -0.03 -0.08 -0.02 -0.04 2.02 1.85 3hpsB1 GLN 454 HG2 -0.06 -0.08 -0.05 -0.04 2.40 2.16 3hpsB1 GLN 454 HG3 -0.19 0.11 -0.19 -0.04 2.39 2.08 3hpsB1 GLN 454 HE21 -0.13 -0.07 -0.05 -0.04 6.97 6.67 3hpsB1 GLN 454 HE22 -0.20 0.59 -0.09 -0.04 7.69 7.94 3hpsB1 ILE 455 H -0.06 0.44 -0.25 -0.55 8.25 7.84 3hpsB1 ILE 455 HA -0.04 0.01 0.36 -0.75 4.18 3.75 3hpsB1 ILE 455 HB 0.02 0.09 0.09 -0.04 1.89 2.06 3hpsB1 ILE 455 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.30 3hpsB1 ILE 455 HG13 -0.04 0.19 0.06 -0.04 1.21 1.37 3hpsB1 ILE 455 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3hpsB1 ILE 455 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 3hpsB1 GLU 456 H 0.06 0.41 -0.17 -0.55 8.60 8.35 3hpsB1 GLU 456 HA 0.12 0.07 0.46 -0.75 4.29 4.18 3hpsB1 GLU 456 HB2 0.28 0.02 0.13 -0.04 2.09 2.47 3hpsB1 GLU 456 HB3 0.21 0.01 0.21 -0.04 1.99 2.38 3hpsB1 GLU 456 HG2 0.31 0.02 -0.35 -0.04 2.34 2.28 3hpsB1 GLU 456 HG3 0.21 0.04 0.04 -0.04 2.34 2.59 3hpsB1 PHE 457 H 0.24 0.66 -0.14 -0.55 8.34 8.55 3hpsB1 PHE 457 HA 0.16 0.08 0.45 -0.75 4.62 4.55 3hpsB1 PHE 457 HB2 0.25 0.01 0.04 -0.04 3.15 3.41 3hpsB1 PHE 457 HB3 0.10 0.04 0.10 -0.04 3.06 3.25 3hpsB1 PHE 457 HD2 0.17 0.01 -0.04 -0.04 7.28 7.37 3hpsB1 PHE 457 HE2 0.12 -0.01 -0.23 -0.04 7.38 7.22 3hpsB1 PHE 457 HZ 0.16 0.19 0.01 -0.04 7.32 7.65 3hpsB1 SER 458 H 0.04 0.59 -0.08 -0.55 8.46 8.46 3hpsB1 SER 458 HA -0.30 -0.05 0.53 -0.75 4.49 3.92 3hpsB1 SER 458 HB2 -0.08 0.11 0.19 -0.04 3.95 4.13 3hpsB1 SER 458 HB3 -0.12 0.07 0.17 -0.04 3.93 4.01 3hpsB1 GLN 459 H -0.03 0.41 -0.31 -0.55 8.47 8.00 3hpsB1 GLN 459 HA -0.04 -0.02 0.51 -0.75 4.36 4.06 3hpsB1 GLN 459 HB2 -0.00 0.06 0.18 -0.04 2.15 2.35 3hpsB1 GLN 459 HB3 0.04 0.15 0.13 -0.04 2.02 2.30 3hpsB1 GLN 459 HG2 0.07 0.01 0.00 -0.04 2.40 2.44 3hpsB1 GLN 459 HG3 0.04 0.03 0.02 -0.04 2.39 2.44 3hpsB1 GLN 459 HE21 0.16 -0.07 -0.02 -0.04 6.97 7.00 3hpsB1 GLN 459 HE22 0.06 0.02 0.04 -0.04 7.69 7.77 3hpsB1 VAL 460 H -0.01 0.39 -0.09 -0.55 8.24 7.98 3hpsB1 VAL 460 HA -0.02 0.07 0.53 -0.75 4.13 3.96 3hpsB1 VAL 460 HB 0.00 0.15 0.24 -0.04 2.12 2.47 3hpsB1 VAL 460 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.76 3hpsB1 VAL 460 HG23 0.05 0.04 0.07 -0.04 0.95 1.06 3hpsB1 ILE 461 H -0.33 0.55 -0.04 -0.55 8.25 7.88 3hpsB1 ILE 461 HA -0.15 -0.02 0.26 -0.75 4.18 3.52 3hpsB1 ILE 461 HB -0.28 0.12 0.18 -0.04 1.89 1.87 3hpsB1 ILE 461 HG12 -1.16 0.16 -0.01 -0.04 1.49 0.44 3hpsB1 ILE 461 HG13 -0.45 -0.11 -0.04 -0.04 1.21 0.56 3hpsB1 ILE 461 HG23 -0.10 -0.03 0.03 -0.04 0.93 0.79 3hpsB1 ILE 461 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.60 3hpsB1 GLN 462 H -0.10 0.44 -0.27 -0.55 8.47 7.99 3hpsB1 GLN 462 HA -0.04 -0.08 0.32 -0.75 4.36 3.81 3hpsB1 GLN 462 HB2 -0.05 0.09 0.11 -0.04 2.15 2.26 3hpsB1 GLN 462 HB3 -0.01 0.16 0.12 -0.04 2.02 2.25 3hpsB1 GLN 462 HG2 -0.00 -0.07 -0.03 -0.04 2.40 2.26 3hpsB1 GLN 462 HG3 0.01 -0.08 -0.07 -0.04 2.39 2.21 3hpsB1 GLN 462 HE21 0.04 -0.03 -0.15 -0.04 6.97 6.79 3hpsB1 GLN 462 HE22 0.03 -0.07 -0.07 -0.04 7.69 7.53 3hpsB1 LYS 463 H -0.02 0.60 -0.14 -0.55 8.42 8.30 3hpsB1 LYS 463 HA -0.02 0.26 0.10 -0.75 4.32 3.91 3hpsB1 LYS 463 HB2 -0.00 0.07 0.39 -0.04 1.87 2.28 3hpsB1 LYS 463 HB3 -0.00 -0.10 0.08 -0.04 1.79 1.73 3hpsB1 LYS 463 HG2 -0.02 -0.03 -0.10 -0.04 1.46 1.27 3hpsB1 LYS 463 HG3 -0.02 0.28 -0.59 -0.04 1.46 1.08 3hpsB1 LYS 463 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.65 3hpsB1 LYS 463 HD3 -0.00 -0.10 0.01 -0.04 1.68 1.55 3hpsB1 LYS 463 HE2 -0.01 0.06 0.10 -0.04 2.99 3.10 3hpsB1 LYS 463 HE3 -0.00 -0.14 0.04 -0.04 2.99 2.85 3hpsB1 VAL 475 HA 0.03 -0.07 0.24 -0.75 4.13 3.58 3hpsB1 VAL 475 HB 0.01 0.08 0.07 -0.04 2.12 2.23 3hpsB1 VAL 475 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 3hpsB1 VAL 475 HG23 0.04 0.01 -0.05 -0.04 0.95 0.90 3hpsB1 SER 476 H 0.05 0.09 0.13 -0.55 8.46 8.18 3hpsB1 SER 476 HA 0.05 0.12 0.68 -0.75 4.49 4.59 3hpsB1 SER 476 HB2 0.05 0.09 0.14 -0.04 3.95 4.19 3hpsB1 SER 476 HB3 0.04 0.08 0.13 -0.04 3.93 4.14 3hpsB1 PRO 477 HA 0.15 0.08 0.40 -0.51 4.44 4.56 3hpsB1 PRO 477 HB2 0.08 -0.01 0.08 -0.04 2.28 2.38 3hpsB1 PRO 477 HB3 0.09 0.08 0.05 -0.04 2.02 2.20 3hpsB1 PRO 477 HG2 0.05 0.10 0.08 -0.04 2.03 2.22 3hpsB1 PRO 477 HG3 0.07 0.08 0.04 -0.04 2.03 2.19 3hpsB1 PRO 477 HD2 0.06 0.07 0.22 -0.04 3.68 3.98 3hpsB1 PRO 477 HD3 0.06 0.25 0.15 -0.04 3.65 4.07 3hpsB1 LYS 478 H 0.11 0.13 -0.16 -0.55 8.42 7.95 3hpsB1 LYS 478 HA 0.23 0.12 0.41 -0.75 4.32 4.32 3hpsB1 GLU 479 H 0.11 0.06 -0.23 -0.55 8.60 7.99 3hpsB1 GLU 479 HA 0.09 0.07 0.35 -0.75 4.29 4.05 3hpsB1 GLU 479 HB2 0.07 0.03 0.11 -0.04 2.09 2.27 3hpsB1 GLU 479 HB3 0.06 0.10 -0.01 -0.04 1.99 2.10 3hpsB1 GLU 479 HG2 0.05 0.07 0.03 -0.04 2.34 2.45 3hpsB1 GLU 479 HG3 0.06 -0.10 0.05 -0.04 2.34 2.32 3hpsB1 MET 480 H 0.16 0.49 -0.22 -0.55 8.47 8.35 3hpsB1 MET 480 HA 0.22 0.07 0.35 -0.75 4.52 4.40 3hpsB1 MET 480 HB2 0.16 0.02 -0.05 -0.04 2.15 2.24 3hpsB1 MET 480 HB3 0.23 0.10 0.07 -0.04 2.03 2.39 3hpsB1 MET 480 HG2 0.45 -0.01 -0.32 -0.04 2.63 2.71 3hpsB1 MET 480 HG3 0.40 -0.00 -0.07 -0.04 2.56 2.84 3hpsB1 MET 480 HE3 0.24 -0.00 -0.14 -0.04 2.10 2.15 3hpsB1 TRP 481 H 0.36 0.59 -0.09 -0.55 7.97 8.28 3hpsB1 TRP 481 HA -0.05 0.01 0.38 -0.75 4.62 4.21 3hpsB1 TRP 481 HB2 -0.05 0.01 0.05 -0.04 3.23 3.20 3hpsB1 TRP 481 HB3 0.05 0.04 0.12 -0.04 3.23 3.40 3hpsB1 TRP 481 HD1 0.03 -0.00 -0.13 -0.04 7.22 7.07 3hpsB1 TRP 481 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 3hpsB1 TRP 481 HE3 -0.79 -0.02 -0.03 -0.04 7.59 6.71 3hpsB1 TRP 481 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 3hpsB1 TRP 481 HZ3 -0.53 0.01 -0.06 -0.04 7.13 6.50 3hpsB1 TRP 481 HH2 -0.02 0.04 -0.06 -0.04 7.19 7.11 3hpsB1 ASP 482 H 0.17 0.64 -0.11 -0.55 8.40 8.56 3hpsB1 ASP 482 HA -0.19 -0.00 0.45 -0.75 4.63 4.14 3hpsB1 ASP 482 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 3hpsB1 ASP 482 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 3hpsB1 ALA 483 H 0.08 0.56 -0.20 -0.55 8.40 8.30 3hpsB1 ALA 483 HA 0.02 0.02 0.50 -0.75 4.34 4.12 3hpsB1 ALA 483 HB3 0.16 0.02 0.05 -0.04 1.41 1.60 3hpsB1 PHE 484 H 0.15 0.56 -0.12 -0.55 8.34 8.38 3hpsB1 PHE 484 HA -0.21 0.02 0.44 -0.75 4.62 4.12 3hpsB1 PHE 484 HB2 -0.53 0.03 0.07 -0.04 3.15 2.68 3hpsB1 PHE 484 HB3 -0.69 0.08 0.16 -0.04 3.06 2.57 3hpsB1 PHE 484 HD2 -1.25 0.02 -0.15 -0.04 7.28 5.86 3hpsB1 PHE 484 HE2 -0.35 -0.01 -0.14 -0.04 7.38 6.84 3hpsB1 PHE 484 HZ -0.23 -0.02 -0.14 -0.04 7.32 6.88 3hpsB1 ALA 485 H -0.66 0.72 -0.03 -0.55 8.40 7.89 3hpsB1 ALA 485 HA -0.39 -0.04 0.48 -0.75 4.34 3.64 3hpsB1 ALA 485 HB3 -0.57 0.01 0.09 -0.04 1.41 0.90 3hpsB1 GLU 486 H -0.19 0.57 -0.12 -0.55 8.60 8.32 3hpsB1 GLU 486 HA -0.11 -0.04 0.41 -0.75 4.29 3.79 3hpsB1 GLU 487 H -0.24 0.35 -0.34 -0.55 8.60 7.82 3hpsB1 GLU 487 HA -0.26 0.09 0.53 -0.75 4.29 3.89 3hpsB1 GLU 487 HB2 -0.54 0.04 0.21 -0.04 2.09 1.76 3hpsB1 GLU 487 HB3 -1.03 -0.04 -0.02 -0.04 1.99 0.87 3hpsB1 GLU 487 HG2 -0.08 0.13 0.05 -0.04 2.34 2.40 3hpsB1 GLU 487 HG3 -0.10 -0.09 0.01 -0.04 2.34 2.12 3hpsB1 TYR 488 H -0.38 0.48 0.13 -0.55 8.29 7.97 3hpsB1 TYR 488 HA -0.19 0.24 0.78 -0.75 4.56 4.64 3hpsB1 TYR 488 HB2 -0.85 0.03 0.04 -0.04 3.06 2.24 3hpsB1 TYR 488 HB3 -0.32 -0.13 0.05 -0.04 2.98 2.55 3hpsB1 TYR 488 HD2 -0.88 0.06 0.03 -0.04 7.15 6.32 3hpsB1 TYR 488 HE2 -0.11 0.02 -0.03 -0.04 6.85 6.68 3hpsB1 LEU 489 H -0.18 0.34 0.18 -0.55 8.37 8.16 3hpsB1 LEU 489 HA -0.03 0.21 0.82 -0.75 4.35 4.60 3hpsB1 LEU 489 HB2 -0.11 -0.01 0.16 -0.04 1.64 1.64 3hpsB1 LEU 489 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 3hpsB1 LEU 489 HG -0.13 -0.03 -0.11 -0.04 1.64 1.33 3hpsB1 LEU 489 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 3hpsB1 LEU 489 HD23 0.06 0.03 -0.21 -0.04 0.89 0.74 3hpsB1 ALA 490 H -0.11 0.54 0.15 -0.55 8.40 8.43 3hpsB1 ALA 490 HA -0.03 0.04 0.39 -0.75 4.34 3.98 3hpsB1 ALA 490 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.27 3hpsB1 PRO 491 HA -0.04 -0.10 0.33 -0.51 4.44 4.11 3hpsB1 PRO 491 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 3hpsB1 PRO 491 HB3 -0.05 0.05 0.08 -0.04 2.02 2.05 3hpsB1 PRO 491 HG2 -0.11 0.24 -0.02 -0.04 2.03 2.09 3hpsB1 PRO 491 HG3 -0.09 0.03 0.09 -0.04 2.03 2.03 3hpsB1 PRO 491 HD2 -0.09 0.07 -0.47 -0.04 3.68 3.15 3hpsB1 PRO 491 HD3 -0.11 0.09 -0.06 -0.04 3.65 3.52 3hpsB1 VAL 492 H -0.02 -0.00 0.21 -0.55 8.24 7.88 3hpsB1 VAL 492 HA -0.02 0.22 0.70 -0.75 4.13 4.28 3hpsB1 VAL 492 HB -0.01 0.01 0.04 -0.04 2.12 2.12 3hpsB1 VAL 492 HG13 -0.00 -0.04 -0.04 -0.04 0.97 0.84 3hpsB1 VAL 492 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 3hpsB1 ARG 493 H -0.02 0.18 0.09 -0.55 8.46 8.16 3hpsB1 ARG 493 HA 0.00 0.06 0.52 -0.75 4.34 4.17 3hpsB1 PRO 494 HA 0.05 -0.04 0.39 -0.51 4.44 4.33 3hpsB1 PRO 494 HB2 0.27 0.01 0.02 -0.04 2.28 2.54 3hpsB1 PRO 494 HB3 0.11 0.06 0.11 -0.04 2.02 2.26 3hpsB1 PRO 494 HG2 -0.02 0.02 -0.08 -0.04 2.03 1.91 3hpsB1 PRO 494 HG3 0.16 0.11 0.03 -0.04 2.03 2.29 3hpsB1 PRO 494 HD2 -0.03 0.17 0.34 -0.04 3.68 4.12 3hpsB1 PRO 494 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 3hpsB1 LEU 495 H -0.08 0.25 -0.32 -0.55 8.37 7.67 3hpsB1 LEU 495 HA -0.04 0.28 1.04 -0.75 4.35 4.88 3hpsB1 LEU 495 HB2 -0.55 -0.03 -0.17 -0.04 1.64 0.86 3hpsB1 LEU 495 HB3 -0.23 0.04 -0.06 -0.04 1.64 1.36 3hpsB1 LEU 495 HG -0.79 0.01 -0.14 -0.04 1.64 0.68 3hpsB1 LEU 495 HD13 -0.26 -0.02 -0.16 -0.04 0.93 0.45 3hpsB1 LEU 495 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.66 3hpsB1 GLU 496 H 0.01 0.65 0.35 -0.55 8.60 9.06 3hpsB1 GLU 496 HA -0.01 0.25 0.84 -0.75 4.29 4.62 3hpsB1 GLU 496 HB2 0.00 0.28 0.07 -0.04 2.09 2.39 3hpsB1 GLU 496 HB3 0.01 -0.18 0.14 -0.04 1.99 1.92 3hpsB1 GLU 496 HG2 0.01 -0.08 -0.35 -0.04 2.34 1.88 3hpsB1 GLU 496 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 3hpsB1 ARG 497 H 0.02 0.28 0.07 -0.55 8.46 8.28 3hpsB1 ARG 497 HA 0.07 0.13 0.91 -0.75 4.34 4.69 3hpsB1 ARG 497 HB2 0.15 0.01 -0.11 -0.04 1.90 1.90 3hpsB1 ARG 497 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 3hpsB1 ARG 497 HG2 -0.03 0.01 -0.40 -0.04 1.67 1.21 3hpsB1 ARG 497 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.46 3hpsB1 ARG 497 HD2 -0.27 -0.09 -0.22 -0.04 3.22 2.60 3hpsB1 ARG 497 HD3 -0.31 0.01 -0.23 -0.04 3.22 2.65 3hpsB1 ILE 498 H 0.03 0.67 0.38 -0.55 8.25 8.78 3hpsB1 ILE 498 HA 0.01 0.10 0.49 -0.75 4.18 4.03 3hpsB1 ILE 498 HB 0.02 0.04 0.14 -0.04 1.89 2.05 3hpsB1 ILE 498 HG12 0.03 0.01 -0.17 -0.04 1.49 1.31 3hpsB1 ILE 498 HG13 0.02 -0.03 -0.12 -0.04 1.21 1.04 3hpsB1 ILE 498 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 3hpsB1 ILE 498 HD13 0.01 0.00 -0.18 -0.04 0.88 0.67 3hpsB1 ARG 499 H 0.02 0.40 0.34 -0.55 8.46 8.66 3hpsB1 ARG 499 HA -0.01 0.12 0.53 -0.75 4.34 4.22 3hpsB1 ARG 499 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 3hpsB1 ARG 499 HB3 0.00 0.16 -0.13 -0.04 1.80 1.78 3hpsB1 ARG 499 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.55 3hpsB1 ARG 499 HG3 0.02 -0.05 -0.20 -0.04 1.67 1.40 3hpsB1 ARG 499 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 3hpsB1 ARG 499 HD3 0.01 0.00 -0.06 -0.04 3.22 3.14 3hpsB1 GLN 500 H -0.01 0.27 0.21 -0.55 8.47 8.40 3hpsB1 GLN 500 HA 0.04 0.12 0.65 -0.75 4.36 4.42 3hpsB1 GLN 500 HB2 0.00 0.09 -0.00 -0.04 2.15 2.20 3hpsB1 GLN 500 HB3 -0.04 0.05 -0.09 -0.04 2.02 1.91 3hpsB1 GLN 500 HG2 -0.08 -0.05 -0.32 -0.04 2.40 1.91 3hpsB1 GLN 500 HG3 -0.17 -0.01 -0.19 -0.04 2.39 1.97 3hpsB1 GLN 500 HE21 -0.08 0.05 -0.02 -0.04 6.97 6.88 3hpsB1 GLN 500 HE22 -0.08 -0.04 -0.03 -0.04 7.69 7.50 3hpsB1 HIS 501 H 0.11 0.81 0.35 -0.55 8.41 9.14 3hpsB1 HIS 501 HA -0.01 0.15 1.00 -0.75 4.63 5.01 3hpsB1 HIS 501 HB2 0.00 0.01 0.03 -0.04 3.26 3.26 3hpsB1 HIS 501 HB3 0.01 -0.05 0.19 -0.04 3.20 3.31 3hpsB1 HIS 501 HD2 0.00 -0.04 -0.15 -0.04 6.97 6.74 3hpsB1 HIS 501 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 3hpsB1 VAL 502 H -0.28 0.20 0.09 -0.55 8.24 7.70 3hpsB1 VAL 502 HA -0.11 0.23 0.91 -0.75 4.13 4.41 3hpsB1 VAL 502 HB -0.14 -0.02 0.14 -0.04 2.12 2.06 3hpsB1 VAL 502 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 3hpsB1 VAL 502 HG23 -0.10 0.00 -0.16 -0.04 0.95 0.65 3hpsB1 ASP 503 H -0.08 0.77 0.24 -0.55 8.40 8.78 3hpsB1 ASP 503 HA -0.12 0.14 0.81 -0.75 4.63 4.71 3hpsB1 ASP 503 HB2 0.02 0.00 -0.04 -0.04 2.71 2.65 3hpsB1 ASP 503 HB3 0.00 -0.03 0.15 -0.04 2.70 2.78 3hpsB1 ALA 504 H -0.06 0.25 0.01 -0.55 8.40 8.05 3hpsB1 ALA 504 HA -0.03 0.03 0.73 -0.75 4.34 4.32 3hpsB1 ALA 504 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 3hpsB1 ALA 505 H -0.01 0.52 0.21 -0.55 8.40 8.57 3hpsB1 ALA 505 HA -0.00 -0.01 0.47 -0.75 4.34 4.04 3hpsB1 ALA 505 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 3hpsB1 ASP 506 H -0.00 0.07 0.18 -0.55 8.40 8.10 3hpsB1 ASP 506 HA -0.01 0.13 0.37 -0.75 4.63 4.37 3hpsB1 ASP 506 HB2 -0.00 -0.04 0.13 -0.04 2.71 2.75 3hpsB1 ASP 506 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 3hpsB1 ASP 507 H -0.00 -0.01 -0.13 -0.55 8.40 7.71 3hpsB1 ASP 507 HA -0.00 0.14 0.61 -0.75 4.63 4.62 3hpsB1 ASP 507 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 3hpsB1 ASP 507 HB3 0.00 0.11 -0.01 -0.04 2.70 2.77 3hpsB1 ASP 508 H -0.00 0.11 0.16 -0.55 8.40 8.11 3hpsB1 ASP 508 HA -0.00 0.05 0.39 -0.75 4.63 4.31 3hpsB1 ASP 508 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 3hpsB1 ASP 508 HB3 0.00 0.03 0.05 -0.04 2.70 2.74 3hpsB1 GLY 509 H -0.00 0.14 0.20 -0.55 8.43 8.23 3hpsB1 GLY 509 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.87 3hpsB1 GLY 509 HA3 0.00 0.09 0.49 -0.51 4.01 4.07 3hpsB1 GLY 510 H -0.00 0.40 -0.25 -0.55 8.43 8.04 3hpsB1 GLY 510 HA2 0.00 0.06 0.54 -0.51 4.01 4.10 3hpsB1 GLY 510 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.75 3hpsB1 THR 511 H 0.00 0.05 0.16 -0.55 8.28 7.95 3hpsB1 THR 511 HA 0.01 0.20 0.61 -0.75 4.39 4.45 3hpsB1 THR 511 HB 0.01 -0.06 0.09 -0.04 4.32 4.32 3hpsB1 THR 511 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.08 3hpsB1 THR 512 H 0.01 0.67 0.31 -0.55 8.28 8.71 3hpsB1 THR 512 HA -0.01 0.22 0.98 -0.75 4.39 4.82 3hpsB1 THR 512 HB -0.01 -0.09 -0.27 -0.04 4.32 3.91 3hpsB1 THR 512 HG23 -0.03 -0.02 -0.39 -0.04 1.22 0.74 3hpsB1 SER 513 H -0.01 0.77 0.28 -0.55 8.46 8.96 3hpsB1 SER 513 HA 0.03 0.23 1.14 -0.75 4.49 5.14 3hpsB1 SER 513 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 3hpsB1 SER 513 HB3 0.03 0.03 0.06 -0.04 3.93 4.02 3hpsB1 ILE 514 H 0.05 0.65 0.36 -0.55 8.25 8.76 3hpsB1 ILE 514 HA 0.02 0.31 0.97 -0.75 4.18 4.73 3hpsB1 ILE 514 HB 0.03 -0.06 -0.35 -0.04 1.89 1.47 3hpsB1 ILE 514 HG12 -0.01 0.08 -0.17 -0.04 1.49 1.35 3hpsB1 ILE 514 HG13 -0.01 -0.05 -0.19 -0.04 1.21 0.92 3hpsB1 ILE 514 HG23 0.15 0.01 -0.30 -0.04 0.93 0.74 3hpsB1 ILE 514 HD13 0.12 -0.01 -0.44 -0.04 0.88 0.51 3hpsB1 THR 515 H 0.08 0.49 0.32 -0.55 8.28 8.63 3hpsB1 THR 515 HA 0.08 0.34 0.91 -0.75 4.39 4.96 3hpsB1 THR 515 HB 0.09 -0.06 0.18 -0.04 4.32 4.49 3hpsB1 THR 515 HG23 0.05 0.02 -0.07 -0.04 1.22 1.17 3hpsB1 ALA 516 H 0.09 0.69 0.32 -0.55 8.40 8.96 3hpsB1 ALA 516 HA 0.07 0.12 1.17 -0.75 4.34 4.94 3hpsB1 ALA 516 HB3 0.20 0.01 -0.09 -0.04 1.41 1.49 3hpsB1 THR 517 H 0.05 0.55 0.33 -0.55 8.28 8.67 3hpsB1 THR 517 HA 0.05 0.27 1.03 -0.75 4.39 4.98 3hpsB1 THR 517 HB 0.03 -0.15 0.25 -0.04 4.32 4.41 3hpsB1 THR 517 HG23 0.03 0.02 -0.08 -0.04 1.22 1.14 3hpsB1 VAL 518 H 0.06 0.73 0.40 -0.55 8.24 8.88 3hpsB1 VAL 518 HA 0.06 0.11 1.19 -0.75 4.13 4.73 3hpsB1 VAL 518 HB 0.07 0.18 0.05 -0.04 2.12 2.38 3hpsB1 VAL 518 HG13 0.15 -0.05 -0.31 -0.04 0.97 0.72 3hpsB1 VAL 518 HG23 0.08 -0.00 -0.22 -0.04 0.95 0.77 3hpsB1 LYS 519 H 0.04 0.59 0.29 -0.55 8.42 8.78 3hpsB1 LYS 519 HA 0.04 0.27 0.55 -0.75 4.32 4.42 3hpsB1 ILE 520 H 0.05 0.77 0.10 -0.55 8.25 8.62 3hpsB1 ILE 520 HA 0.13 0.36 1.03 -0.75 4.18 4.94 3hpsB1 ILE 520 HB 0.07 0.01 0.15 -0.04 1.89 2.08 3hpsB1 ILE 520 HG12 0.35 0.05 -0.05 -0.04 1.49 1.80 3hpsB1 ILE 520 HG13 0.13 -0.11 -0.32 -0.04 1.21 0.87 3hpsB1 ILE 520 HG23 0.12 0.01 -0.07 -0.04 0.93 0.96 3hpsB1 ILE 520 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 3hpsB1 ASN 521 H 0.08 0.88 0.28 -0.55 8.53 9.23 3hpsB1 ASN 521 HA 0.04 -0.01 0.34 -0.75 4.76 4.38 3hpsB1 ASN 521 HB2 0.04 0.11 0.03 -0.04 2.88 3.01 3hpsB1 ASN 521 HB3 0.03 -0.02 0.24 -0.04 2.79 2.99 3hpsB1 ASN 521 HD21 0.06 0.06 0.01 -0.04 7.03 7.11 3hpsB1 ASN 521 HD22 0.04 0.01 -0.07 -0.04 7.74 7.67 3hpsB1 GLY 522 H 0.03 0.15 -0.42 -0.55 8.43 7.64 3hpsB1 GLY 522 HA2 0.02 -0.01 0.19 -0.51 4.01 3.70 3hpsB1 GLY 522 HA3 0.02 0.11 0.36 -0.51 4.01 3.99 3hpsB1 VAL 523 H 0.03 0.63 -0.61 -0.55 8.24 7.75 3hpsB1 VAL 523 HA 0.02 0.06 0.71 -0.75 4.13 4.16 3hpsB1 GLU 524 H 0.02 0.13 0.21 -0.55 8.60 8.41 3hpsB1 GLU 524 HA 0.03 0.18 0.63 -0.75 4.29 4.37 3hpsB1 GLU 524 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 3hpsB1 GLU 524 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 3hpsB1 GLU 524 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 3hpsB1 GLU 524 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 3hpsB1 THR 525 H 0.04 0.84 0.53 -0.55 8.28 9.14 3hpsB1 THR 525 HA 0.02 0.07 0.49 -0.75 4.39 4.22 3hpsB1 THR 525 HB 0.02 0.12 -0.11 -0.04 4.32 4.32 3hpsB1 THR 525 HG23 0.04 0.01 -0.16 -0.04 1.22 1.07 3hpsB1 GLU 526 H 0.03 0.26 0.20 -0.55 8.60 8.54 3hpsB1 GLU 526 HA 0.04 0.28 1.04 -0.75 4.29 4.90 3hpsB1 GLU 526 HB2 0.02 -0.04 -0.04 -0.04 2.09 2.00 3hpsB1 GLU 526 HB3 0.02 -0.00 0.12 -0.04 1.99 2.10 3hpsB1 GLU 526 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 3hpsB1 GLU 526 HG3 0.04 0.03 -0.06 -0.04 2.34 2.31 3hpsB1 ILE 527 H 0.06 0.56 0.39 -0.55 8.25 8.71 3hpsB1 ILE 527 HA 0.03 0.21 0.95 -0.75 4.18 4.62 3hpsB1 ILE 527 HB 0.03 0.15 0.01 -0.04 1.89 2.04 3hpsB1 ILE 527 HG12 0.09 0.09 0.00 -0.04 1.49 1.63 3hpsB1 ILE 527 HG13 0.10 -0.15 -0.16 -0.04 1.21 0.96 3hpsB1 ILE 527 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 3hpsB1 ILE 527 HD13 -0.00 -0.00 -0.27 -0.04 0.88 0.56 3hpsB1 SER 528 H 0.03 0.33 0.27 -0.55 8.46 8.55 3hpsB1 SER 528 HA 0.06 0.00 1.04 -0.75 4.49 4.84 3hpsB1 SER 528 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 3hpsB1 SER 528 HB3 0.04 0.00 0.11 -0.04 3.93 4.04 3hpsB1 GLY 529 H 0.06 0.55 0.41 -0.55 8.43 8.91 3hpsB1 GLY 529 HA2 0.06 0.13 0.53 -0.51 4.01 4.21 3hpsB1 GLY 529 HA3 0.08 0.12 0.35 -0.51 4.01 4.06 3hpsB1 SER 530 H 0.11 0.28 0.25 -0.55 8.46 8.54 3hpsB1 SER 530 HA 0.06 0.24 1.03 -0.75 4.49 5.06 3hpsB1 SER 530 HB2 0.04 -0.00 0.04 -0.04 3.95 3.99 3hpsB1 SER 530 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 3hpsB1 GLY 531 H 0.05 0.69 0.38 -0.55 8.43 9.01 3hpsB1 GLY 531 HA2 0.13 0.14 0.34 -0.51 4.01 4.11 3hpsB1 GLY 531 HA3 0.08 -0.06 0.35 -0.51 4.01 3.86 3hpsB1 ASN 532 H 0.04 0.16 0.16 -0.55 8.53 8.34 3hpsB1 ASN 532 HA 0.01 0.25 0.74 -0.75 4.76 5.01 3hpsB1 ASN 532 HB2 -0.00 0.07 0.15 -0.04 2.88 3.06 3hpsB1 ASN 532 HB3 0.01 0.03 0.09 -0.04 2.79 2.89 3hpsB1 ASN 532 HD21 -0.00 0.01 -0.00 -0.04 7.03 7.00 3hpsB1 ASN 532 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 3hpsB1 GLY 533 H -0.02 0.06 -0.16 -0.55 8.43 7.76 3hpsB1 GLY 533 HA2 -0.03 0.22 0.25 -0.51 4.01 3.94 3hpsB1 GLY 533 HA3 -0.05 0.05 0.38 -0.51 4.01 3.88 3hpsB1 PRO 534 HA -0.03 0.12 0.19 -0.51 4.44 4.20 3hpsB1 PRO 534 HB2 -0.08 0.08 -0.11 -0.04 2.28 2.12 3hpsB1 PRO 534 HB3 -0.07 0.06 -0.01 -0.04 2.02 1.96 3hpsB1 PRO 534 HG2 -0.09 0.02 0.04 -0.04 2.03 1.96 3hpsB1 PRO 534 HG3 -0.06 0.07 0.02 -0.04 2.03 2.02 3hpsB1 PRO 534 HD2 -0.07 0.14 0.17 -0.04 3.68 3.89 3hpsB1 PRO 534 HD3 -0.05 0.21 0.11 -0.04 3.65 3.89 3hpsB1 LEU 535 H -0.10 0.14 -0.21 -0.55 8.37 7.65 3hpsB1 LEU 535 HA -0.01 0.14 0.34 -0.75 4.35 4.06 3hpsB1 LEU 535 HB2 -0.18 0.01 -0.02 -0.04 1.64 1.41 3hpsB1 LEU 535 HB3 -0.17 -0.02 -0.01 -0.04 1.64 1.40 3hpsB1 LEU 535 HG -0.03 0.02 -0.08 -0.04 1.64 1.52 3hpsB1 LEU 535 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 3hpsB1 LEU 535 HD23 -0.09 0.01 -0.25 -0.04 0.89 0.52 3hpsB1 ALA 536 H -0.10 0.03 -0.23 -0.55 8.40 7.55 3hpsB1 ALA 536 HA -0.29 0.13 0.35 -0.75 4.34 3.77 3hpsB1 ALA 536 HB3 -0.09 0.00 0.10 -0.04 1.41 1.38 3hpsB1 ALA 537 H -0.06 0.39 -0.41 -0.55 8.40 7.77 3hpsB1 ALA 537 HA 0.02 0.09 -0.18 -0.75 4.34 3.52 3hpsB1 ALA 537 HB3 0.03 0.06 -0.21 -0.04 1.41 1.25 3hpsB1 PHE 538 H 0.12 0.51 -0.24 -0.55 8.34 8.17 3hpsB1 PHE 538 HA -0.03 -0.01 0.33 -0.75 4.62 4.16 3hpsB1 PHE 538 HB2 -0.05 0.02 0.03 -0.04 3.15 3.11 3hpsB1 PHE 538 HB3 -0.08 0.08 0.07 -0.04 3.06 3.10 3hpsB1 PHE 538 HD2 -0.03 -0.02 -0.11 -0.04 7.28 7.07 3hpsB1 PHE 538 HE2 -0.03 0.03 -0.14 -0.04 7.38 7.19 3hpsB1 PHE 538 HZ -0.04 0.03 -0.17 -0.04 7.32 7.10 3hpsB1 VAL 539 H -0.08 0.62 -0.13 -0.55 8.24 8.10 3hpsB1 VAL 539 HA -0.19 0.03 0.42 -0.75 4.13 3.63 3hpsB1 VAL 539 HB -0.29 0.03 0.15 -0.04 2.12 1.98 3hpsB1 VAL 539 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 3hpsB1 VAL 539 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 3hpsB1 HIS 540 H -0.29 0.50 -0.25 -0.55 8.41 7.83 3hpsB1 HIS 540 HA -0.03 0.05 0.48 -0.75 4.63 4.37 3hpsB1 HIS 540 HB2 -0.00 -0.00 0.19 -0.04 3.26 3.41 3hpsB1 HIS 540 HB3 -0.01 -0.06 0.16 -0.04 3.20 3.25 3hpsB1 HIS 540 HD2 -0.02 -0.00 -0.08 -0.04 6.97 6.82 3hpsB1 HIS 540 HE1 -0.01 -0.16 0.08 -0.04 7.75 7.61 3hpsB1 ALA 541 H 0.01 0.51 -0.14 -0.55 8.40 8.23 3hpsB1 ALA 541 HA 0.02 0.21 0.39 -0.75 4.34 4.21 3hpsB1 ALA 541 HB3 0.01 -0.02 -0.19 -0.04 1.41 1.16 3hpsB1 LEU 542 H -0.19 0.55 -0.21 -0.55 8.37 7.97 3hpsB1 LEU 542 HA -0.02 0.01 0.46 -0.75 4.35 4.04 3hpsB1 LEU 542 HB2 -0.17 0.13 0.10 -0.04 1.64 1.66 3hpsB1 LEU 542 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.60 3hpsB1 LEU 542 HG -0.78 0.04 -0.07 -0.04 1.64 0.79 3hpsB1 LEU 542 HD13 -0.53 -0.02 -0.18 -0.04 0.93 0.16 3hpsB1 LEU 542 HD23 -0.18 -0.01 -0.12 -0.04 0.89 0.53 3hpsB1 ALA 543 H -0.00 0.44 -0.08 -0.55 8.40 8.22 3hpsB1 ALA 543 HA 0.01 0.10 0.39 -0.75 4.34 4.08 3hpsB1 ALA 543 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hpsB1 ASP 544 H -0.00 0.36 -0.39 -0.55 8.40 7.82 3hpsB1 ASP 544 HA -0.02 0.05 0.43 -0.75 4.63 4.33 3hpsB1 ASP 544 HB2 -0.00 0.18 0.18 -0.04 2.71 3.03 3hpsB1 ASP 544 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.73 3hpsB1 VAL 545 H -0.03 0.39 -0.46 -0.55 8.24 7.59 3hpsB1 VAL 545 HA -0.08 0.20 0.91 -0.75 4.13 4.40 3hpsB1 VAL 545 HB -0.06 -0.02 0.16 -0.04 2.12 2.16 3hpsB1 VAL 545 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 3hpsB1 VAL 545 HG23 0.10 -0.00 0.00 -0.04 0.95 1.01 3hpsB1 GLY 546 H -0.12 0.39 -0.24 -0.55 8.43 7.92 3hpsB1 GLY 546 HA2 -0.15 0.02 0.27 -0.51 4.01 3.63 3hpsB1 GLY 546 HA3 -0.30 0.05 0.35 -0.51 4.01 3.60 3hpsB1 PHE 547 H -0.11 0.42 -0.21 -0.55 8.34 7.89 3hpsB1 PHE 547 HA -0.03 0.28 0.90 -0.75 4.62 5.02 3hpsB1 PHE 547 HB2 -0.08 -0.09 -0.03 -0.04 3.15 2.91 3hpsB1 PHE 547 HB3 -0.05 -0.01 -0.10 -0.04 3.06 2.86 3hpsB1 PHE 547 HD2 -0.05 0.00 -0.07 -0.04 7.28 7.13 3hpsB1 PHE 547 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.21 3hpsB1 PHE 547 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 3hpsB1 ASP 548 H 0.05 0.81 0.14 -0.55 8.40 8.86 3hpsB1 ASP 548 HA 0.03 0.10 0.87 -0.75 4.63 4.87 3hpsB1 ASP 548 HB2 0.00 0.01 0.03 -0.04 2.71 2.71 3hpsB1 ASP 548 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 3hpsB1 VAL 549 H 0.01 0.23 0.03 -0.55 8.24 7.97 3hpsB1 VAL 549 HA -0.00 0.21 0.71 -0.75 4.13 4.28 3hpsB1 VAL 549 HB -0.04 -0.05 0.11 -0.04 2.12 2.10 3hpsB1 VAL 549 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 3hpsB1 VAL 549 HG23 -0.03 0.04 -0.28 -0.04 0.95 0.64 3hpsB1 ALA 550 H -0.01 0.77 0.14 -0.55 8.40 8.74 3hpsB1 ALA 550 HA -0.01 0.07 0.74 -0.75 4.34 4.39 3hpsB1 ALA 550 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3hpsB1 VAL 551 H -0.03 0.16 0.12 -0.55 8.24 7.94 3hpsB1 VAL 551 HA -0.07 0.11 0.46 -0.75 4.13 3.88 3hpsB1 VAL 551 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 3hpsB1 VAL 551 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 3hpsB1 VAL 551 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.79 3hpsB1 LEU 552 H -0.13 0.73 0.47 -0.55 8.37 8.89 3hpsB1 LEU 552 HA -0.05 0.17 0.85 -0.75 4.35 4.56 3hpsB1 LEU 552 HB2 -0.19 -0.04 -0.12 -0.04 1.64 1.24 3hpsB1 LEU 552 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 3hpsB1 LEU 552 HG -0.08 0.06 -0.06 -0.04 1.64 1.51 3hpsB1 LEU 552 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.63 3hpsB1 LEU 552 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.75 3hpsB1 ASP 553 H -0.15 0.43 0.33 -0.55 8.40 8.46 3hpsB1 ASP 553 HA -0.05 0.15 0.54 -0.75 4.63 4.52 3hpsB1 ASP 553 HB2 -0.01 0.06 -0.36 -0.04 2.71 2.35 3hpsB1 ASP 553 HB3 0.01 -0.09 -0.10 -0.04 2.70 2.47 3hpsB1 TYR 554 H -0.26 0.30 0.18 -0.55 8.29 7.96 3hpsB1 TYR 554 HA 0.09 0.33 0.91 -0.75 4.56 5.14 3hpsB1 TYR 554 HB2 -0.02 0.06 0.07 -0.04 3.06 3.13 3hpsB1 TYR 554 HB3 -0.08 -0.06 -0.14 -0.04 2.98 2.66 3hpsB1 TYR 554 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.10 3hpsB1 TYR 554 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 3hpsB1 TYR 555 H -0.01 0.67 0.44 -0.55 8.29 8.83 3hpsB1 TYR 555 HA -0.38 0.14 0.83 -0.75 4.56 4.39 3hpsB1 TYR 555 HB2 0.13 -0.02 0.05 -0.04 3.06 3.18 3hpsB1 TYR 555 HB3 -0.00 0.06 0.04 -0.04 2.98 3.03 3hpsB1 TYR 555 HD2 0.19 0.01 -0.07 -0.04 7.15 7.24 3hpsB1 TYR 555 HE2 0.22 -0.01 -0.05 -0.04 6.85 6.97 3hpsB1 GLU 556 H -0.01 0.29 0.24 -0.55 8.60 8.58 3hpsB1 GLU 556 HA 0.10 0.38 0.86 -0.75 4.29 4.88 3hpsB1 GLU 556 HB2 -0.00 -0.06 -0.25 -0.04 2.09 1.74 3hpsB1 GLU 556 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.96 3hpsB1 GLU 556 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.21 3hpsB1 GLU 556 HG3 0.02 0.11 -0.19 -0.04 2.34 2.24 3hpsB1 HIS 557 H -0.13 0.66 0.38 -0.55 8.41 8.77 3hpsB1 HIS 557 HA 0.05 0.06 0.58 -0.75 4.63 4.56 3hpsB1 HIS 557 HB2 0.03 0.03 0.17 -0.04 3.26 3.45 3hpsB1 HIS 557 HB3 0.05 0.01 -0.04 -0.04 3.20 3.19 3hpsB1 HIS 557 HD2 0.21 0.00 -0.10 -0.04 6.97 7.04 3hpsB1 HIS 557 HE1 0.05 0.56 0.15 -0.04 7.75 8.46 3hpsB1 ALA 558 H 0.13 0.09 0.18 -0.55 8.40 8.25 3hpsB1 ALA 558 HA 0.02 0.19 0.70 -0.75 4.34 4.50 3hpsB1 ALA 558 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 3hpsB1 MET 559 H 0.02 0.57 0.30 -0.55 8.47 8.82 3hpsB1 MET 559 HA 0.15 0.25 0.81 -0.75 4.52 4.98 3hpsB1 MET 559 HB2 0.01 -0.09 0.05 -0.04 2.15 2.07 3hpsB1 MET 559 HB3 0.03 0.02 0.13 -0.04 2.03 2.17 3hpsB1 MET 559 HG2 0.07 0.22 -0.06 -0.04 2.63 2.82 3hpsB1 MET 559 HG3 -0.07 -0.05 -0.23 -0.04 2.56 2.18 3hpsB1 MET 559 HE3 0.04 0.01 -0.06 -0.04 2.10 2.04 3hpsB1 SER 560 H 0.03 0.20 0.04 -0.55 8.46 8.19 3hpsB1 SER 560 HA 0.01 0.10 0.29 -0.75 4.49 4.13 3hpsB1 SER 560 HB2 -0.01 -0.10 0.21 -0.04 3.95 4.01 3hpsB1 SER 560 HB3 -0.00 0.16 -0.02 -0.04 3.93 4.02 3hpsB1 ALA 561 H -0.00 0.10 0.13 -0.55 8.40 8.08 3hpsB1 ALA 561 HA 0.01 0.15 0.72 -0.75 4.34 4.46 3hpsB1 ALA 561 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.46 3hpsB1 GLY 562 H 0.00 0.09 0.09 -0.55 8.43 8.07 3hpsB1 GLY 562 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 3hpsB1 GLY 562 HA3 0.00 0.18 0.62 -0.51 4.01 4.30 3hpsB1 ASP 563 H 0.00 0.15 0.17 -0.55 8.40 8.17 3hpsB1 ASP 563 HA 0.01 0.13 0.48 -0.75 4.63 4.49 3hpsB1 ASP 563 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 3hpsB1 ASP 563 HB3 0.00 -0.01 0.15 -0.04 2.70 2.80 3hpsB1 ASP 564 H 0.00 -0.03 -0.29 -0.55 8.40 7.53 3hpsB1 ASP 564 HA -0.00 0.21 0.69 -0.75 4.63 4.78 3hpsB1 ASP 564 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 3hpsB1 ASP 564 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.64 3hpsB1 ALA 565 H 0.00 0.32 -0.50 -0.55 8.40 7.67 3hpsB1 ALA 565 HA -0.00 -0.02 0.40 -0.75 4.34 3.96 3hpsB1 ALA 565 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 3hpsB1 GLN 566 H -0.00 0.07 0.13 -0.55 8.47 8.12 3hpsB1 GLN 566 HA -0.01 0.12 0.63 -0.75 4.36 4.34 3hpsB1 GLN 566 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 3hpsB1 GLN 566 HB3 -0.02 0.05 -0.11 -0.04 2.02 1.90 3hpsB1 GLN 566 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.36 3hpsB1 GLN 566 HG3 -0.00 0.04 -0.04 -0.04 2.39 2.35 3hpsB1 GLN 566 HE21 -0.00 -0.04 -0.14 -0.04 6.97 6.73 3hpsB1 GLN 566 HE22 -0.00 0.06 -0.19 -0.04 7.69 7.51 3hpsB1 ALA 567 H -0.03 0.70 0.27 -0.55 8.40 8.79 3hpsB1 ALA 567 HA -0.07 0.25 0.89 -0.75 4.34 4.66 3hpsB1 ALA 567 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.23 3hpsB1 ALA 568 H -0.29 0.71 0.33 -0.55 8.40 8.60 3hpsB1 ALA 568 HA -0.21 0.28 1.00 -0.75 4.34 4.66 3hpsB1 ALA 568 HB3 -0.41 0.00 0.04 -0.04 1.41 1.00 3hpsB1 ALA 569 H -0.27 0.78 0.36 -0.55 8.40 8.72 3hpsB1 ALA 569 HA -0.02 0.24 1.09 -0.75 4.34 4.89 3hpsB1 ALA 569 HB3 0.08 0.00 -0.16 -0.04 1.41 1.29 3hpsB1 TYR 570 H 0.27 0.63 0.42 -0.55 8.29 9.06 3hpsB1 TYR 570 HA 0.24 0.40 1.01 -0.75 4.56 5.46 3hpsB1 TYR 570 HB2 0.41 -0.14 0.10 -0.04 3.06 3.39 3hpsB1 TYR 570 HB3 0.40 0.00 0.01 -0.04 2.98 3.35 3hpsB1 TYR 570 HD2 0.04 0.02 -0.18 -0.04 7.15 7.00 3hpsB1 TYR 570 HE2 0.05 -0.00 -0.21 -0.04 6.85 6.65 3hpsB1 VAL 571 H 0.38 0.65 0.30 -0.55 8.24 9.01 3hpsB1 VAL 571 HA 0.19 0.21 1.09 -0.75 4.13 4.86 3hpsB1 VAL 571 HB 0.11 0.05 -0.08 -0.04 2.12 2.16 3hpsB1 VAL 571 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 3hpsB1 VAL 571 HG23 0.18 -0.02 -0.21 -0.04 0.95 0.86 3hpsB1 GLU 572 H -0.38 0.47 0.20 -0.55 8.60 8.34 3hpsB1 GLU 572 HA -0.98 0.33 1.05 -0.75 4.29 3.94 3hpsB1 GLU 572 HB2 -2.50 -0.07 -0.03 -0.04 2.09 -0.55 3hpsB1 GLU 572 HB3 -0.64 -0.14 0.07 -0.04 1.99 1.23 3hpsB1 GLU 572 HG2 -0.53 0.06 -0.18 -0.04 2.34 1.65 3hpsB1 GLU 572 HG3 -1.47 0.05 -0.13 -0.04 2.34 0.74 3hpsB1 ALA 573 H -0.29 0.74 0.34 -0.55 8.40 8.64 3hpsB1 ALA 573 HA -0.13 0.10 0.95 -0.75 4.34 4.51 3hpsB1 ALA 573 HB3 -0.07 0.00 -0.35 -0.04 1.41 0.95 3hpsB1 SER 574 H -0.06 0.61 0.26 -0.55 8.46 8.72 3hpsB1 SER 574 HA -0.02 0.22 0.81 -0.75 4.49 4.75 3hpsB1 SER 574 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 3hpsB1 SER 574 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.04 3hpsB1 VAL 575 H -0.00 0.71 0.26 -0.55 8.24 8.66 3hpsB1 VAL 575 HA 0.01 0.26 0.86 -0.75 4.13 4.50 3hpsB1 VAL 575 HB 0.02 0.07 0.12 -0.04 2.12 2.29 3hpsB1 VAL 575 HG13 0.05 -0.00 -0.28 -0.04 0.97 0.70 3hpsB1 VAL 575 HG23 -0.01 -0.00 -0.30 -0.04 0.95 0.60 3hpsB1 THR 576 H 0.03 0.60 0.33 -0.55 8.28 8.70 3hpsB1 THR 576 HA 0.02 0.35 0.97 -0.75 4.39 4.98 3hpsB1 THR 576 HB 0.01 -0.12 0.13 -0.04 4.32 4.30 3hpsB1 THR 576 HG23 -0.00 0.05 -0.19 -0.04 1.22 1.04 3hpsB1 ILE 577 H 0.03 0.36 0.18 -0.55 8.25 8.27 3hpsB1 ILE 577 HA 0.02 0.24 1.18 -0.75 4.18 4.87 3hpsB1 ILE 577 HB 0.07 0.04 0.10 -0.04 1.89 2.06 3hpsB1 ILE 577 HG12 0.36 -0.05 -0.14 -0.04 1.49 1.62 3hpsB1 ILE 577 HG13 0.11 -0.05 -0.28 -0.04 1.21 0.95 3hpsB1 ILE 577 HG23 0.06 0.05 -0.01 -0.04 0.93 0.99 3hpsB1 ILE 577 HD13 0.16 0.03 -0.09 -0.04 0.88 0.94 3hpsB1 ALA 578 H -0.16 0.61 0.32 -0.55 8.40 8.62 3hpsB1 ALA 578 HA -0.06 0.02 0.43 -0.75 4.34 3.98 3hpsB1 ALA 578 HB3 -0.13 -0.02 0.11 -0.04 1.41 1.33 3hpsB1 SER 579 H -0.04 0.08 0.10 -0.55 8.46 8.05 3hpsB1 SER 579 HA -0.03 -0.01 0.21 -0.75 4.49 3.91 3hpsB1 THR 614 HA 0.01 -0.13 0.23 -0.75 4.39 3.74 3hpsB1 SER 615 H 0.01 0.03 0.11 -0.55 8.46 8.07 3hpsB1 SER 615 HA 0.02 0.42 0.96 -0.75 4.49 5.14 3hpsB1 SER 615 HB2 0.01 -0.05 -0.25 -0.04 3.95 3.62 3hpsB1 SER 615 HB3 0.01 -0.03 -0.14 -0.04 3.93 3.73 3hpsB1 LYS 616 H 0.02 0.53 0.31 -0.55 8.42 8.73 3hpsB1 LYS 616 HA 0.03 0.10 0.90 -0.75 4.32 4.59 3hpsB1 THR 617 H 0.03 0.14 0.15 -0.55 8.28 8.06 3hpsB1 THR 617 HA -0.02 0.25 1.00 -0.75 4.39 4.85 3hpsB1 THR 617 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 3hpsB1 THR 617 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 3hpsB1 VAL 618 H -0.06 0.64 0.42 -0.55 8.24 8.69 3hpsB1 VAL 618 HA 0.15 0.13 0.83 -0.75 4.13 4.48 3hpsB1 VAL 618 HB 0.13 0.06 0.05 -0.04 2.12 2.32 3hpsB1 VAL 618 HG13 0.06 0.01 -0.35 -0.04 0.97 0.64 3hpsB1 VAL 618 HG23 0.02 0.03 -0.11 -0.04 0.95 0.85 3hpsB1 TRP 619 H 0.47 0.19 0.18 -0.55 7.97 8.26 3hpsB1 TRP 619 HA 0.11 0.27 1.18 -0.75 4.62 5.43 3hpsB1 TRP 619 HB2 0.16 0.00 0.04 -0.04 3.23 3.39 3hpsB1 TRP 619 HB3 0.07 0.04 -0.08 -0.04 3.23 3.22 3hpsB1 TRP 619 HD1 0.11 0.07 -0.16 -0.04 7.22 7.19 3hpsB1 TRP 619 HE1 0.07 0.02 -0.38 -0.04 10.20 9.86 3hpsB1 TRP 619 HE3 0.18 0.12 -0.25 -0.04 7.59 7.61 3hpsB1 TRP 619 HZ2 0.08 -0.03 -0.15 -0.04 7.44 7.31 3hpsB1 TRP 619 HZ3 0.32 0.02 -0.34 -0.04 7.13 7.09 3hpsB1 TRP 619 HH2 0.32 -0.01 -0.16 -0.04 7.19 7.30 3hpsB1 GLY 620 H 0.30 0.59 0.40 -0.55 8.43 9.17 3hpsB1 GLY 620 HA2 0.29 0.26 0.73 -0.51 4.01 4.78 3hpsB1 GLY 620 HA3 0.15 0.15 0.38 -0.51 4.01 4.18 3hpsB1 VAL 621 H 0.09 0.40 0.21 -0.55 8.24 8.38 3hpsB1 VAL 621 HA -0.09 0.24 1.09 -0.75 4.13 4.61 3hpsB1 VAL 621 HB -0.08 0.05 0.01 -0.04 2.12 2.06 3hpsB1 VAL 621 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.67 3hpsB1 VAL 621 HG23 -0.11 -0.02 -0.23 -0.04 0.95 0.54 3hpsB1 GLY 622 H -0.17 0.60 0.31 -0.55 8.43 8.62 3hpsB1 GLY 622 HA2 -0.03 0.23 0.73 -0.51 4.01 4.43 3hpsB1 GLY 622 HA3 -0.04 0.01 0.23 -0.51 4.01 3.70 3hpsB1 ILE 623 H -0.02 0.29 0.17 -0.55 8.25 8.13 3hpsB1 ILE 623 HA -0.07 0.35 1.15 -0.75 4.18 4.85 3hpsB1 ILE 623 HB 0.02 0.00 0.09 -0.04 1.89 1.97 3hpsB1 ILE 623 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.39 3hpsB1 ILE 623 HG13 -0.04 -0.10 -0.58 -0.04 1.21 0.45 3hpsB1 ILE 623 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 3hpsB1 ILE 623 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 3hpsB1 ALA 624 H -0.04 0.63 0.33 -0.55 8.40 8.77 3hpsB1 ALA 624 HA -0.02 0.19 0.60 -0.75 4.34 4.36 3hpsB1 ALA 624 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.25 3hpsB1 PRO 625 HA -0.01 0.19 0.54 -0.51 4.44 4.65 3hpsB1 PRO 625 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 3hpsB1 PRO 625 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 3hpsB1 PRO 625 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 3hpsB1 PRO 625 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 3hpsB1 PRO 625 HD2 -0.02 0.10 0.25 -0.04 3.68 3.98 3hpsB1 PRO 625 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 3hpsB1 SER 626 H -0.02 0.09 -0.18 -0.55 8.46 7.80 3hpsB1 SER 626 HA -0.02 0.27 0.90 -0.75 4.49 4.89 3hpsB1 SER 626 HB2 -0.02 0.17 0.07 -0.04 3.95 4.13 3hpsB1 SER 626 HB3 -0.03 -0.00 0.13 -0.04 3.93 3.99 3hpsB1 ILE 627 H -0.01 0.29 0.09 -0.55 8.25 8.07 3hpsB1 ILE 627 HA 0.00 0.00 0.34 -0.75 4.18 3.76 3hpsB1 ILE 627 HB 0.04 0.00 -0.01 -0.04 1.89 1.88 3hpsB1 ILE 627 HG12 0.00 0.08 0.08 -0.04 1.49 1.60 3hpsB1 ILE 627 HG13 -0.00 -0.16 0.00 -0.04 1.21 1.01 3hpsB1 ILE 627 HG23 0.02 0.03 -0.02 -0.04 0.93 0.92 3hpsB1 ILE 627 HD13 0.02 0.02 -0.06 -0.04 0.88 0.81 3hpsB1 THR 628 H -0.03 0.10 -0.28 -0.55 8.28 7.53 3hpsB1 THR 628 HA -0.05 0.12 0.37 -0.75 4.39 4.08 3hpsB1 THR 628 HB -0.06 -0.01 0.03 -0.04 4.32 4.25 3hpsB1 THR 628 HG23 -0.08 0.01 -0.11 -0.04 1.22 1.01 3hpsB1 THR 629 H -0.05 0.05 -0.16 -0.55 8.28 7.57 3hpsB1 THR 629 HA -0.12 0.06 0.31 -0.75 4.39 3.89 3hpsB1 THR 629 HB -0.05 0.01 0.04 -0.04 4.32 4.28 3hpsB1 THR 629 HG23 -0.08 0.03 -0.05 -0.04 1.22 1.09 3hpsB1 ALA 630 H -0.04 0.50 -0.36 -0.55 8.40 7.95 3hpsB1 ALA 630 HA -0.05 0.05 0.09 -0.75 4.34 3.69 3hpsB1 ALA 630 HB3 -0.04 0.05 -0.12 -0.04 1.41 1.26 3hpsB1 SER 631 H -0.02 0.34 -0.37 -0.55 8.46 7.87 3hpsB1 SER 631 HA 0.06 0.04 0.38 -0.75 4.49 4.22 3hpsB1 SER 631 HB2 -0.07 -0.04 -0.02 -0.04 3.95 3.78 3hpsB1 SER 631 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 3hpsB1 LEU 632 H -0.12 0.35 -0.21 -0.55 8.37 7.85 3hpsB1 LEU 632 HA -0.14 0.02 0.47 -0.75 4.35 3.95 3hpsB1 LEU 632 HB2 -0.29 0.12 0.03 -0.04 1.64 1.46 3hpsB1 LEU 632 HB3 -0.82 -0.00 -0.08 -0.04 1.64 0.70 3hpsB1 LEU 632 HG -0.20 0.20 -0.05 -0.04 1.64 1.55 3hpsB1 LEU 632 HD13 -0.34 -0.02 -0.16 -0.04 0.93 0.37 3hpsB1 LEU 632 HD23 -0.27 -0.03 -0.23 -0.04 0.89 0.32 3hpsB1 ARG 633 H -0.09 0.62 -0.14 -0.55 8.46 8.30 3hpsB1 ARG 633 HA -0.03 0.05 0.44 -0.75 4.34 4.04 3hpsB1 ARG 633 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 3hpsB1 ARG 633 HB3 -0.02 0.08 0.08 -0.04 1.80 1.90 3hpsB1 ARG 633 HG2 -0.04 0.05 0.05 -0.04 1.67 1.70 3hpsB1 ARG 633 HG3 -0.07 -0.01 0.01 -0.04 1.67 1.56 3hpsB1 ARG 633 HD2 -0.04 -0.13 -0.26 -0.04 3.22 2.75 3hpsB1 ARG 633 HD3 -0.02 -0.05 0.06 -0.04 3.22 3.16 3hpsB1 ALA 634 H 0.00 0.37 -0.40 -0.55 8.40 7.83 3hpsB1 ALA 634 HA 0.03 0.08 -0.16 -0.75 4.34 3.54 3hpsB1 ALA 634 HB3 0.07 0.02 -0.19 -0.04 1.41 1.27 3hpsB1 VAL 635 H 0.08 0.40 -0.32 -0.55 8.24 7.85 3hpsB1 VAL 635 HA 0.06 0.01 0.40 -0.75 4.13 3.84 3hpsB1 VAL 635 HB 0.34 0.15 0.07 -0.04 2.12 2.63 3hpsB1 VAL 635 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.71 3hpsB1 VAL 635 HG23 0.10 0.04 -0.04 -0.04 0.95 1.00 3hpsB1 VAL 636 H 0.13 0.46 -0.18 -0.55 8.24 8.10 3hpsB1 VAL 636 HA -0.01 -0.02 0.34 -0.75 4.13 3.68 3hpsB1 VAL 636 HB 0.03 0.14 0.11 -0.04 2.12 2.37 3hpsB1 VAL 636 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 3hpsB1 VAL 636 HG23 0.19 -0.01 -0.10 -0.04 0.95 1.00 3hpsB1 SER 637 H 0.03 0.50 -0.23 -0.55 8.46 8.21 3hpsB1 SER 637 HA -0.00 0.14 0.39 -0.75 4.49 4.27 3hpsB1 SER 637 HB2 0.03 0.27 0.26 -0.04 3.95 4.46 3hpsB1 SER 637 HB3 0.07 -0.13 0.20 -0.04 3.93 4.03 3hpsB1 ALA 638 H 0.05 0.39 -0.30 -0.55 8.40 8.00 3hpsB1 ALA 638 HA 0.09 0.15 0.15 -0.75 4.34 3.97 3hpsB1 ALA 638 HB3 0.03 0.00 -0.07 -0.04 1.41 1.33 3hpsB1 VAL 639 H -0.05 0.49 -0.20 -0.55 8.24 7.93 3hpsB1 VAL 639 HA -0.06 -0.02 0.30 -0.75 4.13 3.60 3hpsB1 VAL 639 HB -0.24 0.14 0.07 -0.04 2.12 2.05 3hpsB1 VAL 639 HG13 -0.61 -0.02 -0.21 -0.04 0.97 0.10 3hpsB1 VAL 639 HG23 -0.17 0.02 -0.10 -0.04 0.95 0.65 3hpsB1 ASN 640 H -0.08 0.56 -0.19 -0.55 8.53 8.27 3hpsB1 ASN 640 HA -0.06 -0.02 0.47 -0.75 4.76 4.39 3hpsB1 ASN 640 HB2 -0.06 0.14 0.06 -0.04 2.88 2.97 3hpsB1 ASN 640 HB3 -0.06 -0.01 -0.03 -0.04 2.79 2.65 3hpsB1 ASN 640 HD21 -0.06 0.51 -0.09 -0.04 7.03 7.34 3hpsB1 ASN 640 HD22 -0.05 0.14 -0.20 -0.04 7.74 7.58 3hpsB1 ARG 641 H -0.03 0.60 -0.08 -0.55 8.46 8.39 3hpsB1 ARG 641 HA -0.10 0.06 0.69 -0.75 4.34 4.24 3hpsB1 ARG 641 HB2 0.03 0.09 0.22 -0.04 1.90 2.20 3hpsB1 ARG 641 HB3 -0.00 -0.15 0.03 -0.04 1.80 1.64 3hpsB1 ARG 641 HG2 -0.21 0.25 0.15 -0.04 1.67 1.82 3hpsB1 ARG 641 HG3 -0.01 -0.00 0.09 -0.04 1.67 1.70 3hpsB1 ARG 641 HD2 -0.35 0.01 0.09 -0.04 3.22 2.93 3hpsB1 ARG 641 HD3 -1.23 -0.16 -0.10 -0.04 3.22 1.70 3hpsB1 ALA 642 H -0.01 0.50 -0.23 -0.55 8.40 8.12 3hpsB1 ALA 642 HA 0.02 0.00 0.37 -0.75 4.34 3.97 3hpsB1 ALA 642 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 3hpsB1 ALA 643 H -0.01 0.26 -0.46 -0.55 8.40 7.64 3hpsB1 ALA 643 HA 0.02 0.10 0.64 -0.75 4.34 4.34 3hpsB1 ALA 643 HB3 0.02 -0.00 0.12 -0.04 1.41 1.50 3hpsB1 ARG 644 H -0.02 0.41 -0.41 -0.55 8.46 7.89 3hpsB1 ARG 644 HA -0.02 0.08 0.34 -0.75 4.34 3.98 3hpsB1 ARG 644 HB2 -0.05 0.21 0.19 -0.04 1.90 2.21 3hpsB1 ARG 644 HB3 -0.05 -0.10 0.10 -0.04 1.80 1.71 3hpsB1 ARG 644 HG2 -0.05 -0.07 0.01 -0.04 1.67 1.52 3hpsB1 ARG 644 HG3 -0.07 0.24 0.13 -0.04 1.67 1.92 3hpsB1 ARG 644 HD2 -0.15 0.07 0.12 -0.04 3.22 3.22 3hpsB1 ARG 644 HD3 -0.09 -0.09 0.05 -0.04 3.22 3.05