============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 4 1.000 48.010 -16.713 81.785 -99.200 -91.000 PHE 23 1.000 55.060 -26.793 36.070 -99.200 -91.000 TRP 43 1.040 65.553 -29.687 17.119 -99.200 -91.000 TRP6 43 1.020 63.295 -29.299 16.538 -99.200 -91.000 PHE 51 1.000 69.342 -22.984 28.271 -99.200 -91.000 PHE 52 1.000 67.262 -31.345 29.206 -99.200 -91.000 TRP 81 1.040 62.477 -43.984 30.741 -99.200 -91.000 TRP6 81 1.020 63.966 -43.248 32.429 -99.200 -91.000 PHE 88 1.000 74.395 -41.378 26.056 -99.200 -91.000 HIS 107 0.900 56.972 -53.481 35.122 -99.200 -91.000 HIS 113 0.900 72.502 -50.367 38.878 -99.200 -91.000 TYR 136 0.840 59.672 -37.374 46.136 -99.200 -91.000 TYR 144 0.840 64.647 -26.870 36.009 -99.200 -91.000 TYR 152 0.840 57.249 -29.534 26.686 -99.200 -91.000 HIS 162 0.900 46.211 -20.348 37.111 -99.200 -91.000 TYR 168 0.840 64.810 -21.379 32.587 -99.200 -91.000 PHE 182 1.000 53.107 -27.601 15.157 -99.200 -91.000 PHE 183 1.000 55.900 -24.897 25.008 -99.200 -91.000 TRP 198 1.040 53.110 -17.209 29.865 -99.200 -91.000 TRP6 198 1.020 54.324 -18.229 31.615 -99.200 -91.000 TYR 217 0.840 72.232 -22.235 19.246 -99.200 -91.000 TYR 218 0.840 65.456 -17.188 18.926 -99.200 -91.000 PHE 219 1.000 70.475 -21.315 24.291 -99.200 -91.000 TYR 232 0.840 59.008 -2.358 46.561 -99.200 -91.000 HIS 247 0.900 66.433 17.161 54.622 -99.200 -91.000 PHE 258 1.000 49.512 11.502 54.241 -99.200 -91.000 PHE 264 1.000 52.020 -6.923 48.141 -99.200 -91.000 PHE 280 1.000 68.158 -11.832 57.888 -99.200 -91.000 TRP 281 1.040 61.530 -16.853 55.465 -99.200 -91.000 TRP6 281 1.020 59.327 -16.035 55.794 -99.200 -91.000 TRP 290 1.040 61.648 -10.801 70.088 -99.200 -91.000 TRP6 290 1.020 61.424 -8.478 69.747 -99.200 -91.000 PHE 291 1.000 57.528 -7.578 65.797 -99.200 -91.000 TYR 297 0.840 67.204 -9.615 76.887 -99.200 -91.000 HIS 307 0.900 73.508 -9.873 64.667 -99.200 -91.000 TRP 309 1.040 63.873 -5.138 66.427 -99.200 -91.000 TRP6 309 1.020 62.708 -3.174 67.046 -99.200 -91.000 PHE 317 1.000 67.574 4.380 69.575 -99.200 -91.000 TYR 326 0.840 63.066 0.404 79.211 -99.200 -91.000 TYR 335 0.840 56.811 -2.663 66.148 -99.200 -91.000 PHE 337 1.000 54.124 -5.297 77.738 -99.200 -91.000 TRP 339 1.040 51.365 -6.573 67.872 -99.200 -91.000 TRP6 339 1.020 52.268 -8.013 66.242 -99.200 -91.000 HIS 341 0.900 51.394 -9.755 77.828 -99.200 -91.000 PHE 342 1.000 46.419 -0.752 74.108 -99.200 -91.000 TYR 346 0.840 58.587 -3.365 79.556 -99.200 -91.000 HIS 348 0.900 63.630 -3.223 84.747 -99.200 -91.000 HIS 349 0.900 64.669 -8.728 79.652 -99.200 -91.000 TYR 353 0.840 55.655 -7.483 81.807 -99.200 -91.000 PHE 379 1.000 47.664 -7.047 65.373 -99.200 -91.000 TRP 382 1.040 49.872 5.841 67.822 -99.200 -91.000 TRP6 382 1.020 52.030 6.191 66.928 -99.200 -91.000 HIS 396 0.900 55.495 -3.700 62.128 -99.200 -91.000 PHE 401 1.000 44.196 -10.416 61.452 -99.200 -91.000 TYR 402 0.840 36.278 -8.740 54.282 -99.200 -91.000 TYR 413 0.840 47.844 3.961 58.586 -99.200 -91.000 PHE 425 1.000 62.474 -7.809 58.153 -99.200 -91.000 TYR 430 0.840 51.849 -6.662 60.019 -99.200 -91.000 HIS 450 0.900 52.545 -2.398 53.425 -99.200 -91.000 HIS 456 0.900 60.379 6.831 54.731 -99.200 -91.000 TYR 458 0.840 66.076 6.755 54.809 -99.200 -91.000 HIS 461 0.900 69.005 3.274 50.834 -99.200 -91.000 PHE 476 1.000 55.303 -11.736 45.004 -99.200 -91.000 TYR 478 0.840 54.295 -21.236 45.086 -99.200 -91.000 PHE 481 1.000 53.484 -23.043 58.384 -99.200 -91.000 PHE 487 1.000 49.567 -24.771 74.136 -99.200 -91.000 TYR 491 0.840 53.235 -23.340 64.381 -99.200 -91.000 TYR 501 0.840 63.123 -14.979 47.779 -99.200 -91.000 TYR 504 0.840 65.797 -10.272 38.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hbbD1 SER 2 H 0.02 -0.04 0.17 -0.55 8.46 8.07 3hbbD1 SER 2 HA -0.21 0.23 0.89 -0.75 4.49 4.65 3hbbD1 SER 2 HB2 -0.08 0.07 -0.10 -0.04 3.95 3.79 3hbbD1 SER 2 HB3 -0.09 -0.00 0.01 -0.04 3.93 3.80 3hbbD1 LEU 3 H -0.17 0.00 0.17 -0.55 8.37 7.83 3hbbD1 LEU 3 HA -0.13 0.19 0.56 -0.75 4.35 4.22 3hbbD1 LEU 3 HB2 -0.41 -0.04 0.12 -0.04 1.64 1.27 3hbbD1 LEU 3 HB3 -0.35 0.07 0.11 -0.04 1.64 1.43 3hbbD1 LEU 3 HG -0.14 0.02 0.04 -0.04 1.64 1.52 3hbbD1 LEU 3 HD13 -0.05 0.02 0.02 -0.04 0.93 0.89 3hbbD1 LEU 3 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 3hbbD1 PHE 4 H 0.00 -0.02 -0.46 -0.55 8.34 7.31 3hbbD1 PHE 4 HA -0.01 0.21 0.70 -0.75 4.62 4.76 3hbbD1 PHE 4 HB2 -0.02 0.04 -0.10 -0.04 3.15 3.02 3hbbD1 PHE 4 HB3 0.00 0.04 0.11 -0.04 3.06 3.17 3hbbD1 PHE 4 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 3hbbD1 PHE 4 HE2 -0.00 0.05 -0.04 -0.04 7.38 7.35 3hbbD1 PHE 4 HZ -0.00 0.05 -0.10 -0.04 7.32 7.23 3hbbD1 LYS 5 H -0.06 0.18 -0.46 -0.55 8.42 7.52 3hbbD1 LYS 5 HA 0.03 0.12 0.50 -0.75 4.32 4.22 3hbbD1 LYS 5 HB2 -0.49 0.17 0.01 -0.04 1.87 1.52 3hbbD1 LYS 5 HB3 -0.04 -0.13 0.08 -0.04 1.79 1.65 3hbbD1 LYS 5 HG2 -0.06 0.03 -0.07 -0.04 1.46 1.32 3hbbD1 LYS 5 HG3 -0.17 -0.09 -0.09 -0.04 1.46 1.07 3hbbD1 LYS 5 HD2 -0.77 0.01 0.04 -0.04 1.69 0.92 3hbbD1 LYS 5 HD3 -0.19 -0.12 -0.03 -0.04 1.68 1.29 3hbbD1 LYS 5 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.90 3hbbD1 LYS 5 HE3 -0.14 0.23 0.15 -0.04 2.99 3.19 3hbbD1 ILE 6 H 0.12 0.02 0.16 -0.55 8.25 8.01 3hbbD1 ILE 6 HA 0.09 0.20 0.75 -0.75 4.18 4.47 3hbbD1 ILE 6 HB 0.10 -0.17 0.11 -0.04 1.89 1.88 3hbbD1 ILE 6 HG12 0.06 -0.10 0.09 -0.04 1.49 1.51 3hbbD1 ILE 6 HG13 0.04 0.01 -0.00 -0.04 1.21 1.22 3hbbD1 ILE 6 HG23 0.02 0.07 -0.06 -0.04 0.93 0.92 3hbbD1 ILE 6 HD13 0.00 0.03 -0.10 -0.04 0.88 0.78 3hbbD1 ARG 7 H 0.10 0.21 0.13 -0.55 8.46 8.35 3hbbD1 ARG 7 HA -0.07 0.11 0.85 -0.75 4.34 4.47 3hbbD1 ARG 7 HB2 0.09 -0.03 0.05 -0.04 1.90 1.97 3hbbD1 ARG 7 HB3 -0.02 0.01 0.06 -0.04 1.80 1.81 3hbbD1 ARG 7 HG2 -0.19 0.17 -0.06 -0.04 1.67 1.56 3hbbD1 ARG 7 HG3 -0.49 -0.04 0.00 -0.04 1.67 1.09 3hbbD1 ARG 7 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3hbbD1 ARG 7 HD3 -0.07 -0.01 -0.04 -0.04 3.22 3.06 3hbbD1 MET 8 H -0.11 0.67 0.37 -0.55 8.47 8.86 3hbbD1 MET 8 HA -0.01 0.13 0.56 -0.75 4.52 4.45 3hbbD1 MET 8 HB2 -0.03 -0.00 0.10 -0.04 2.15 2.17 3hbbD1 MET 8 HB3 0.01 0.03 -0.03 -0.04 2.03 2.00 3hbbD1 MET 8 HG2 0.08 -0.14 -0.27 -0.04 2.63 2.26 3hbbD1 MET 8 HG3 0.23 0.14 -0.18 -0.04 2.56 2.71 3hbbD1 MET 8 HE3 -0.04 0.04 -0.16 -0.04 2.10 1.90 3hbbD1 PRO 9 HA -0.04 0.04 0.37 -0.51 4.44 4.30 3hbbD1 PRO 9 HB2 -0.03 -0.19 0.01 -0.04 2.28 2.03 3hbbD1 PRO 9 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 3hbbD1 PRO 9 HG2 -0.04 0.13 -0.11 -0.04 2.03 1.97 3hbbD1 PRO 9 HG3 -0.04 0.10 -0.18 -0.04 2.03 1.87 3hbbD1 PRO 9 HD2 -0.03 0.12 0.16 -0.04 3.68 3.89 3hbbD1 PRO 9 HD3 -0.03 0.35 0.30 -0.04 3.65 4.23 3hbbD1 GLU 10 H -0.03 0.13 0.13 -0.55 8.60 8.27 3hbbD1 GLU 10 HA -0.04 0.07 0.42 -0.75 4.29 4.00 3hbbD1 GLU 10 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.08 3hbbD1 GLU 10 HB3 -0.03 0.01 0.13 -0.04 1.99 2.07 3hbbD1 GLU 10 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 3hbbD1 GLU 10 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 3hbbD1 THR 11 H -0.03 0.12 -0.34 -0.55 8.28 7.49 3hbbD1 THR 11 HA -0.02 0.04 0.82 -0.75 4.39 4.48 3hbbD1 THR 11 HB -0.02 0.01 0.06 -0.04 4.32 4.34 3hbbD1 THR 11 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.11 3hbbD1 VAL 12 H -0.03 0.08 -0.05 -0.55 8.24 7.69 3hbbD1 VAL 12 HA -0.05 0.37 0.95 -0.75 4.13 4.64 3hbbD1 VAL 12 HB -0.03 0.25 -0.11 -0.04 2.12 2.18 3hbbD1 VAL 12 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.85 3hbbD1 VAL 12 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.75 3hbbD1 ALA 13 H -0.02 0.06 0.15 -0.55 8.40 8.04 3hbbD1 ALA 13 HA -0.03 0.19 0.45 -0.75 4.34 4.20 3hbbD1 ALA 13 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3hbbD1 GLU 14 H -0.01 0.03 -0.09 -0.55 8.60 7.98 3hbbD1 GLU 14 HA 0.01 0.09 0.39 -0.75 4.29 4.03 3hbbD1 GLU 14 HB2 0.00 0.06 0.00 -0.04 2.09 2.12 3hbbD1 GLU 14 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 3hbbD1 GLU 14 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 3hbbD1 GLU 14 HG3 -0.01 -0.15 -0.17 -0.04 2.34 1.96 3hbbD1 GLY 15 H -0.02 0.07 -0.60 -0.55 8.43 7.33 3hbbD1 GLY 15 HA2 0.00 0.05 0.37 -0.51 4.01 3.92 3hbbD1 GLY 15 HA3 -0.02 0.15 0.18 -0.51 4.01 3.81 3hbbD1 THR 16 H -0.00 0.23 -0.35 -0.55 8.28 7.60 3hbbD1 THR 16 HA 0.07 0.20 0.89 -0.75 4.39 4.80 3hbbD1 THR 16 HB 0.24 0.00 0.17 -0.04 4.32 4.69 3hbbD1 THR 16 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 3hbbD1 ARG 17 H 0.04 0.14 -0.13 -0.55 8.46 7.95 3hbbD1 ARG 17 HA 0.06 0.04 0.68 -0.75 4.34 4.37 3hbbD1 ARG 17 HB2 0.03 -0.00 -0.01 -0.04 1.90 1.88 3hbbD1 ARG 17 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 3hbbD1 ARG 17 HG2 0.03 0.05 -0.41 -0.04 1.67 1.29 3hbbD1 ARG 17 HG3 0.03 0.03 -0.04 -0.04 1.67 1.65 3hbbD1 ARG 17 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 3hbbD1 ARG 17 HD3 0.02 0.01 -0.09 -0.04 3.22 3.12 3hbbD1 LEU 18 H 0.05 0.16 0.12 -0.55 8.37 8.16 3hbbD1 LEU 18 HA 0.02 0.04 0.47 -0.75 4.35 4.12 3hbbD1 LEU 18 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 3hbbD1 LEU 18 HB3 0.01 0.07 0.11 -0.04 1.64 1.80 3hbbD1 LEU 18 HG -0.05 -0.01 -0.36 -0.04 1.64 1.18 3hbbD1 LEU 18 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.74 3hbbD1 LEU 18 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 3hbbD1 ALA 19 H 0.02 0.16 0.16 -0.55 8.40 8.19 3hbbD1 ALA 19 HA 0.01 0.04 0.37 -0.75 4.34 4.01 3hbbD1 ALA 19 HB3 0.02 -0.02 0.06 -0.04 1.41 1.44 3hbbD1 LEU 20 H -0.02 0.19 -0.04 -0.55 8.37 7.96 3hbbD1 LEU 20 HA -0.02 0.18 0.51 -0.75 4.35 4.26 3hbbD1 LEU 20 HB2 0.01 0.01 -0.11 -0.04 1.64 1.52 3hbbD1 LEU 20 HB3 0.00 0.05 -0.12 -0.04 1.64 1.53 3hbbD1 LEU 20 HG 0.02 -0.09 -0.41 -0.04 1.64 1.12 3hbbD1 LEU 20 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.76 3hbbD1 LEU 20 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 3hbbD1 ARG 21 H -0.04 0.28 0.02 -0.55 8.46 8.17 3hbbD1 ARG 21 HA -0.12 0.10 0.63 -0.75 4.34 4.20 3hbbD1 ARG 21 HB2 -0.03 0.06 -0.24 -0.04 1.90 1.65 3hbbD1 ARG 21 HB3 -0.03 -0.13 -0.01 -0.04 1.80 1.59 3hbbD1 ARG 21 HG2 -0.01 -0.05 -0.14 -0.04 1.67 1.43 3hbbD1 ARG 21 HG3 -0.01 0.25 -0.15 -0.04 1.67 1.73 3hbbD1 ARG 21 HD2 -0.06 -0.07 0.03 -0.04 3.22 3.08 3hbbD1 ARG 21 HD3 -0.00 0.12 -0.06 -0.04 3.22 3.23 3hbbD1 ALA 22 H -0.18 0.11 0.13 -0.55 8.40 7.91 3hbbD1 ALA 22 HA 0.12 0.12 0.64 -0.75 4.34 4.46 3hbbD1 ALA 22 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 3hbbD1 PHE 23 H 0.07 0.59 0.35 -0.55 8.34 8.79 3hbbD1 PHE 23 HA -0.06 0.13 0.93 -0.75 4.62 4.87 3hbbD1 PHE 23 HB2 -0.00 -0.00 -0.06 -0.04 3.15 3.04 3hbbD1 PHE 23 HB3 -0.01 0.03 -0.29 -0.04 3.06 2.75 3hbbD1 PHE 23 HD2 0.06 0.12 -0.08 -0.04 7.28 7.34 3hbbD1 PHE 23 HE2 0.11 0.05 -0.11 -0.04 7.38 7.39 3hbbD1 PHE 23 HZ 0.11 0.04 -0.10 -0.04 7.32 7.33 3hbbD1 SER 24 H -0.05 0.74 0.43 -0.55 8.46 9.04 3hbbD1 SER 24 HA -0.06 -0.02 1.06 -0.75 4.49 4.72 3hbbD1 SER 24 HB2 -0.01 0.06 0.10 -0.04 3.95 4.07 3hbbD1 SER 24 HB3 0.39 0.00 0.14 -0.04 3.93 4.42 3hbbD1 LEU 25 H 0.19 0.65 0.41 -0.55 8.37 9.07 3hbbD1 LEU 25 HA 0.35 0.11 1.03 -0.75 4.35 5.09 3hbbD1 LEU 25 HB2 0.20 0.03 -0.09 -0.04 1.64 1.74 3hbbD1 LEU 25 HB3 0.08 -0.03 0.14 -0.04 1.64 1.80 3hbbD1 LEU 25 HG 0.39 0.12 0.07 -0.04 1.64 2.17 3hbbD1 LEU 25 HD13 0.42 -0.02 -0.08 -0.04 0.93 1.21 3hbbD1 LEU 25 HD23 -0.31 -0.03 -0.28 -0.04 0.89 0.23 3hbbD1 VAL 26 H 0.31 0.56 0.22 -0.55 8.24 8.77 3hbbD1 VAL 26 HA 0.24 0.25 1.04 -0.75 4.13 4.92 3hbbD1 VAL 26 HB 0.24 -0.02 0.06 -0.04 2.12 2.35 3hbbD1 VAL 26 HG13 0.27 0.00 -0.11 -0.04 0.97 1.09 3hbbD1 VAL 26 HG23 0.04 -0.00 -0.26 -0.04 0.95 0.70 3hbbD1 VAL 27 H 0.05 0.68 0.35 -0.55 8.24 8.78 3hbbD1 VAL 27 HA 0.02 0.15 0.93 -0.75 4.13 4.48 3hbbD1 VAL 27 HB -0.98 0.00 -0.29 -0.04 2.12 0.81 3hbbD1 VAL 27 HG13 -0.76 -0.01 -0.19 -0.04 0.97 -0.03 3hbbD1 VAL 27 HG23 -0.69 0.02 -0.06 -0.04 0.95 0.17 3hbbD1 ALA 28 H 0.04 0.20 0.23 -0.55 8.40 8.32 3hbbD1 ALA 28 HA -0.04 0.25 0.97 -0.75 4.34 4.75 3hbbD1 ALA 28 HB3 0.17 -0.01 0.07 -0.04 1.41 1.60 3hbbD1 VAL 29 H -0.20 0.66 0.40 -0.55 8.24 8.55 3hbbD1 VAL 29 HA 0.07 0.29 0.83 -0.75 4.13 4.56 3hbbD1 VAL 29 HB -0.07 -0.04 0.04 -0.04 2.12 2.01 3hbbD1 VAL 29 HG13 0.04 -0.00 -0.25 -0.04 0.97 0.72 3hbbD1 VAL 29 HG23 -0.12 0.00 -0.09 -0.04 0.95 0.71 3hbbD1 ASP 30 H -0.14 0.37 0.20 -0.55 8.40 8.28 3hbbD1 ASP 30 HA -0.49 0.40 1.08 -0.75 4.63 4.87 3hbbD1 ASP 30 HB2 -0.19 0.39 0.40 -0.04 2.71 3.27 3hbbD1 ASP 30 HB3 -0.39 -0.02 0.11 -0.04 2.70 2.36 3hbbD1 GLU 31 H -0.15 0.37 0.34 -0.55 8.60 8.61 3hbbD1 GLU 31 HA -0.07 0.14 0.44 -0.75 4.29 4.05 3hbbD1 GLU 31 HB2 -0.05 0.00 0.12 -0.04 2.09 2.12 3hbbD1 GLU 31 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 3hbbD1 GLU 31 HG2 -0.01 0.04 0.00 -0.04 2.34 2.33 3hbbD1 GLU 31 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 3hbbD1 ARG 32 H -0.07 0.03 -0.16 -0.55 8.46 7.71 3hbbD1 ARG 32 HA 0.03 0.24 0.78 -0.75 4.34 4.64 3hbbD1 ARG 32 HB2 -0.02 -0.10 0.11 -0.04 1.90 1.86 3hbbD1 ARG 32 HB3 0.13 0.06 0.14 -0.04 1.80 2.08 3hbbD1 ARG 32 HG2 0.08 0.08 0.03 -0.04 1.67 1.82 3hbbD1 ARG 32 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.57 3hbbD1 ARG 32 HD2 0.07 0.03 -0.02 -0.04 3.22 3.25 3hbbD1 ARG 32 HD3 0.06 -0.12 0.02 -0.04 3.22 3.13 3hbbD1 GLY 33 H -0.11 0.47 -0.42 -0.55 8.43 7.82 3hbbD1 GLY 33 HA2 -0.06 0.14 0.33 -0.51 4.01 3.91 3hbbD1 GLY 33 HA3 -0.03 0.14 0.39 -0.51 4.01 4.00 3hbbD1 GLY 34 H -0.45 -0.06 -0.40 -0.55 8.43 6.98 3hbbD1 GLY 34 HA2 -0.81 0.19 0.57 -0.51 4.01 3.45 3hbbD1 GLY 34 HA3 -0.51 -0.02 0.27 -0.51 4.01 3.24 3hbbD1 ILE 35 H 0.01 0.59 0.37 -0.55 8.25 8.67 3hbbD1 ILE 35 HA 0.29 0.29 1.05 -0.75 4.18 5.06 3hbbD1 ILE 35 HB 0.14 -0.03 0.10 -0.04 1.89 2.07 3hbbD1 ILE 35 HG12 0.23 0.04 -0.29 -0.04 1.49 1.43 3hbbD1 ILE 35 HG13 0.13 0.15 -0.14 -0.04 1.21 1.30 3hbbD1 ILE 35 HG23 0.07 0.11 -0.06 -0.04 0.93 1.01 3hbbD1 ILE 35 HD13 0.17 -0.05 -0.13 -0.04 0.88 0.82 3hbbD1 GLY 36 H 0.01 0.26 0.30 -0.55 8.43 8.45 3hbbD1 GLY 36 HA2 -0.27 0.12 0.42 -0.51 4.01 3.78 3hbbD1 GLY 36 HA3 -0.13 0.14 0.59 -0.51 4.01 4.10 3hbbD1 ASP 37 H -0.10 0.44 0.29 -0.55 8.40 8.48 3hbbD1 ASP 37 HA 0.01 -0.01 0.91 -0.75 4.63 4.79 3hbbD1 ASP 37 HB2 -0.01 0.06 0.26 -0.04 2.71 2.98 3hbbD1 ASP 37 HB3 -0.04 0.23 0.21 -0.04 2.70 3.06 3hbbD1 GLY 38 H -0.01 0.08 -0.28 -0.55 8.43 7.67 3hbbD1 GLY 38 HA2 0.01 -0.06 0.28 -0.51 4.01 3.73 3hbbD1 GLY 38 HA3 0.01 0.16 0.59 -0.51 4.01 4.27 3hbbD1 ARG 39 H -0.04 -0.13 -0.40 -0.55 8.46 7.34 3hbbD1 ARG 39 HA -0.02 0.22 0.85 -0.75 4.34 4.63 3hbbD1 ARG 39 HB2 -0.04 -0.10 0.09 -0.04 1.90 1.81 3hbbD1 ARG 39 HB3 -0.03 0.07 0.01 -0.04 1.80 1.81 3hbbD1 ARG 39 HG2 -0.02 0.10 -0.23 -0.04 1.67 1.49 3hbbD1 ARG 39 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.59 3hbbD1 ARG 39 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.12 3hbbD1 ARG 39 HD3 -0.00 0.01 -0.25 -0.04 3.22 2.93 3hbbD1 SER 40 H -0.08 0.03 0.13 -0.55 8.46 8.00 3hbbD1 SER 40 HA -0.10 0.32 0.91 -0.75 4.49 4.86 3hbbD1 SER 40 HB2 -0.11 0.10 0.12 -0.04 3.95 4.01 3hbbD1 SER 40 HB3 -0.08 0.02 -0.06 -0.04 3.93 3.78 3hbbD1 ILE 41 H -0.19 0.27 0.14 -0.55 8.25 7.91 3hbbD1 ILE 41 HA -0.47 0.13 0.90 -0.75 4.18 3.99 3hbbD1 ILE 41 HB -0.26 0.01 0.08 -0.04 1.89 1.69 3hbbD1 ILE 41 HG12 -0.70 0.07 -0.12 -0.04 1.49 0.70 3hbbD1 ILE 41 HG13 -0.96 0.02 0.07 -0.04 1.21 0.30 3hbbD1 ILE 41 HG23 -0.21 0.02 0.09 -0.04 0.93 0.79 3hbbD1 ILE 41 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 3hbbD1 PRO 42 HA -0.26 0.07 0.19 -0.51 4.44 3.93 3hbbD1 PRO 42 HB2 -0.26 -0.01 -0.03 -0.04 2.28 1.94 3hbbD1 PRO 42 HB3 -0.15 0.01 -0.04 -0.04 2.02 1.80 3hbbD1 PRO 42 HG2 -0.56 0.00 -0.11 -0.04 2.03 1.33 3hbbD1 PRO 42 HG3 -0.33 0.00 -0.00 -0.04 2.03 1.66 3hbbD1 PRO 42 HD2 -2.07 0.13 0.09 -0.04 3.68 1.79 3hbbD1 PRO 42 HD3 -0.67 0.16 0.38 -0.04 3.65 3.48 3hbbD1 TRP 43 H -1.37 0.07 -0.08 -0.55 7.97 6.04 3hbbD1 TRP 43 HA -0.04 0.12 0.42 -0.75 4.62 4.36 3hbbD1 TRP 43 HB2 -0.06 -0.01 -0.14 -0.04 3.23 2.97 3hbbD1 TRP 43 HB3 -0.05 -0.01 -0.06 -0.04 3.23 3.07 3hbbD1 TRP 43 HD1 -0.09 -0.06 -0.26 -0.04 7.22 6.76 3hbbD1 TRP 43 HE1 -0.09 0.03 -0.09 -0.04 10.20 10.01 3hbbD1 TRP 43 HE3 -0.05 -0.03 -0.13 -0.04 7.59 7.34 3hbbD1 TRP 43 HZ2 -0.08 0.15 -0.22 -0.04 7.44 7.25 3hbbD1 TRP 43 HZ3 -0.08 -0.07 -0.15 -0.04 7.13 6.78 3hbbD1 TRP 43 HH2 -0.10 0.29 -0.13 -0.04 7.19 7.20 3hbbD1 ASN 44 H 0.15 0.16 0.07 -0.55 8.53 8.36 3hbbD1 ASN 44 HA 0.05 0.20 0.88 -0.75 4.76 5.14 3hbbD1 ASN 44 HB2 0.00 0.11 -0.02 -0.04 2.88 2.93 3hbbD1 ASN 44 HB3 0.03 -0.02 0.20 -0.04 2.79 2.96 3hbbD1 ASN 44 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 3hbbD1 ASN 44 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 3hbbD1 VAL 45 H 0.09 0.27 -0.10 -0.55 8.24 7.95 3hbbD1 VAL 45 HA -0.05 0.23 0.90 -0.75 4.13 4.46 3hbbD1 VAL 45 HB -0.09 0.02 0.06 -0.04 2.12 2.07 3hbbD1 VAL 45 HG13 -0.45 -0.06 -0.11 -0.04 0.97 0.32 3hbbD1 VAL 45 HG23 -0.06 0.02 -0.30 -0.04 0.95 0.57 3hbbD1 PRO 46 HA -0.03 0.10 0.31 -0.51 4.44 4.31 3hbbD1 PRO 46 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 3hbbD1 PRO 46 HB3 -0.02 0.10 0.07 -0.04 2.02 2.14 3hbbD1 PRO 46 HG2 -0.01 0.18 0.03 -0.04 2.03 2.19 3hbbD1 PRO 46 HG3 -0.02 0.08 0.02 -0.04 2.03 2.07 3hbbD1 PRO 46 HD2 -0.03 0.03 0.05 -0.04 3.68 3.68 3hbbD1 PRO 46 HD3 -0.02 0.30 -0.13 -0.04 3.65 3.77 3hbbD1 GLU 47 H -0.11 0.07 -0.41 -0.55 8.60 7.60 3hbbD1 GLU 47 HA 0.05 0.14 0.45 -0.75 4.29 4.18 3hbbD1 GLU 47 HB2 -0.42 -0.03 -0.06 -0.04 2.09 1.54 3hbbD1 GLU 47 HB3 0.14 0.08 -0.04 -0.04 1.99 2.12 3hbbD1 GLU 47 HG2 0.20 0.09 -0.01 -0.04 2.34 2.58 3hbbD1 GLU 47 HG3 0.08 0.06 -0.02 -0.04 2.34 2.42 3hbbD1 ASP 48 H -0.14 0.26 -0.17 -0.55 8.40 7.80 3hbbD1 ASP 48 HA 0.26 0.10 0.57 -0.75 4.63 4.81 3hbbD1 ASP 48 HB2 -0.11 -0.04 0.02 -0.04 2.71 2.54 3hbbD1 ASP 48 HB3 -0.02 0.17 0.11 -0.04 2.70 2.93 3hbbD1 MET 49 H 0.02 0.24 -0.17 -0.55 8.47 8.01 3hbbD1 MET 49 HA 0.07 0.08 0.39 -0.75 4.52 4.30 3hbbD1 MET 49 HB2 -0.01 0.16 0.14 -0.04 2.15 2.40 3hbbD1 MET 49 HB3 -0.02 0.05 -0.02 -0.04 2.03 2.01 3hbbD1 MET 49 HG2 -0.02 -0.04 -0.08 -0.04 2.63 2.45 3hbbD1 MET 49 HG3 -0.06 0.02 -0.04 -0.04 2.56 2.44 3hbbD1 MET 49 HE3 -0.10 0.01 -0.03 -0.04 2.10 1.94 3hbbD1 LYS 50 H 0.06 0.38 -0.19 -0.55 8.42 8.11 3hbbD1 LYS 50 HA 0.01 0.08 0.39 -0.75 4.32 4.05 3hbbD1 LYS 50 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 3hbbD1 LYS 50 HB3 0.07 0.03 0.12 -0.04 1.79 1.97 3hbbD1 LYS 50 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 3hbbD1 LYS 50 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 3hbbD1 LYS 50 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 3hbbD1 LYS 50 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.62 3hbbD1 LYS 50 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3hbbD1 LYS 50 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 3hbbD1 PHE 51 H 0.19 0.34 -0.26 -0.55 8.34 8.07 3hbbD1 PHE 51 HA -0.18 0.03 0.41 -0.75 4.62 4.13 3hbbD1 PHE 51 HB2 -0.37 0.02 0.11 -0.04 3.15 2.87 3hbbD1 PHE 51 HB3 -0.02 0.07 0.15 -0.04 3.06 3.22 3hbbD1 PHE 51 HD2 -0.33 0.02 -0.13 -0.04 7.28 6.80 3hbbD1 PHE 51 HE2 -0.13 0.03 -0.11 -0.04 7.38 7.13 3hbbD1 PHE 51 HZ 0.08 0.03 -0.09 -0.04 7.32 7.30 3hbbD1 PHE 52 H 0.29 0.65 -0.17 -0.55 8.34 8.56 3hbbD1 PHE 52 HA -0.14 -0.01 0.23 -0.75 4.62 3.96 3hbbD1 PHE 52 HB2 0.08 -0.06 0.01 -0.04 3.15 3.13 3hbbD1 PHE 52 HB3 0.00 0.08 0.11 -0.04 3.06 3.21 3hbbD1 PHE 52 HD2 -0.02 0.01 -0.15 -0.04 7.28 7.08 3hbbD1 PHE 52 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 3hbbD1 PHE 52 HZ 0.00 -0.01 -0.09 -0.04 7.32 7.18 3hbbD1 ARG 53 H 0.05 0.48 -0.23 -0.55 8.46 8.21 3hbbD1 ARG 53 HA -0.28 0.07 0.42 -0.75 4.34 3.79 3hbbD1 ARG 53 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 3hbbD1 ARG 53 HB3 -0.06 0.04 0.10 -0.04 1.80 1.84 3hbbD1 ARG 53 HG2 -0.10 0.00 -0.09 -0.04 1.67 1.44 3hbbD1 ARG 53 HG3 -0.04 0.03 0.01 -0.04 1.67 1.63 3hbbD1 ARG 53 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 3hbbD1 ARG 53 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 3hbbD1 ASP 54 H -0.24 0.46 -0.20 -0.55 8.40 7.86 3hbbD1 ASP 54 HA -0.21 0.01 0.44 -0.75 4.63 4.11 3hbbD1 ASP 54 HB2 -0.34 0.08 0.21 -0.04 2.71 2.63 3hbbD1 ASP 54 HB3 -0.26 -0.04 -0.02 -0.04 2.70 2.34 3hbbD1 VAL 55 H -0.72 0.66 0.03 -0.55 8.24 7.67 3hbbD1 VAL 55 HA -0.57 0.02 0.32 -0.75 4.13 3.14 3hbbD1 VAL 55 HB -1.30 -0.06 0.04 -0.04 2.12 0.77 3hbbD1 VAL 55 HG13 -0.74 0.02 -0.08 -0.04 0.97 0.13 3hbbD1 VAL 55 HG23 -1.13 -0.01 -0.06 -0.04 0.95 -0.29 3hbbD1 THR 56 H -0.66 0.25 -0.56 -0.55 8.28 6.76 3hbbD1 THR 56 HA -0.99 0.13 0.55 -0.75 4.39 3.32 3hbbD1 THR 56 HB -0.41 -0.05 -0.04 -0.04 4.32 3.78 3hbbD1 THR 56 HG23 -0.99 -0.04 -0.11 -0.04 1.22 0.04 3hbbD1 THR 57 H -0.29 0.26 -0.11 -0.55 8.28 7.60 3hbbD1 THR 57 HA -0.08 0.17 0.83 -0.75 4.39 4.55 3hbbD1 THR 57 HB -0.12 -0.07 0.11 -0.04 4.32 4.20 3hbbD1 THR 57 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.08 3hbbD1 LYS 58 H -0.16 0.37 0.11 -0.55 8.42 8.18 3hbbD1 LYS 58 HA -0.06 -0.04 0.35 -0.75 4.32 3.82 3hbbD1 LYS 58 HB2 -0.13 0.08 0.05 -0.04 1.87 1.83 3hbbD1 LYS 58 HB3 -0.07 0.03 0.01 -0.04 1.79 1.71 3hbbD1 LYS 58 HG2 -0.08 -0.06 0.05 -0.04 1.46 1.34 3hbbD1 LYS 58 HG3 -0.13 0.06 0.16 -0.04 1.46 1.50 3hbbD1 LYS 58 HD2 -0.14 -0.02 -0.05 -0.04 1.69 1.44 3hbbD1 LYS 58 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 3hbbD1 LYS 58 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 3hbbD1 LYS 58 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.83 3hbbD1 LEU 59 H -0.02 0.09 0.19 -0.55 8.37 8.08 3hbbD1 LEU 59 HA 0.00 0.17 0.79 -0.75 4.35 4.55 3hbbD1 LEU 59 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 3hbbD1 LEU 59 HB3 0.01 -0.14 0.05 -0.04 1.64 1.51 3hbbD1 LEU 59 HG -0.00 0.16 -0.06 -0.04 1.64 1.70 3hbbD1 LEU 59 HD13 0.01 0.06 -0.09 -0.04 0.93 0.86 3hbbD1 LEU 59 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 3hbbD1 ARG 60 H 0.00 0.10 0.10 -0.55 8.46 8.12 3hbbD1 ARG 60 HA -0.01 0.07 0.22 -0.75 4.34 3.87 3hbbD1 ARG 60 HB2 0.00 0.01 0.16 -0.04 1.90 2.03 3hbbD1 ARG 60 HB3 0.01 -0.06 0.09 -0.04 1.80 1.79 3hbbD1 ARG 60 HG2 -0.02 -0.00 0.01 -0.04 1.67 1.62 3hbbD1 ARG 60 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 3hbbD1 ARG 60 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 3hbbD1 ARG 60 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3hbbD1 GLY 61 H 0.01 0.02 -0.04 -0.55 8.43 7.87 3hbbD1 GLY 61 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 3hbbD1 GLY 61 HA3 0.01 -0.00 0.26 -0.51 4.01 3.76 3hbbD1 LYS 62 H 0.01 0.05 0.16 -0.55 8.42 8.08 3hbbD1 LYS 62 HA -0.01 0.18 0.54 -0.75 4.32 4.28 3hbbD1 LYS 62 HB2 0.00 0.01 0.15 -0.04 1.87 1.98 3hbbD1 LYS 62 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 3hbbD1 LYS 62 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 3hbbD1 LYS 62 HG3 -0.00 0.08 0.04 -0.04 1.46 1.54 3hbbD1 LYS 62 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 3hbbD1 LYS 62 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3hbbD1 LYS 62 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 3hbbD1 LYS 62 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3hbbD1 ASN 63 H -0.01 0.17 0.16 -0.55 8.53 8.31 3hbbD1 ASN 63 HA -0.01 0.03 0.27 -0.75 4.76 4.30 3hbbD1 ASN 63 HB2 0.00 0.14 -0.12 -0.04 2.88 2.86 3hbbD1 ASN 63 HB3 -0.00 -0.02 0.19 -0.04 2.79 2.91 3hbbD1 ASN 63 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 3hbbD1 ASN 63 HD22 -0.00 -0.09 -0.30 -0.04 7.74 7.30 3hbbD1 VAL 64 H -0.00 0.23 -0.38 -0.55 8.24 7.53 3hbbD1 VAL 64 HA 0.00 0.05 0.61 -0.75 4.13 4.04 3hbbD1 VAL 64 HB 0.00 0.02 -0.00 -0.04 2.12 2.09 3hbbD1 VAL 64 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 3hbbD1 VAL 64 HG23 0.01 -0.01 -0.31 -0.04 0.95 0.59 3hbbD1 LYS 65 H 0.00 0.10 0.15 -0.55 8.42 8.13 3hbbD1 LYS 65 HA -0.00 0.09 0.50 -0.75 4.32 4.15 3hbbD1 LYS 65 HB2 0.01 -0.06 0.12 -0.04 1.87 1.89 3hbbD1 LYS 65 HB3 0.00 0.08 0.02 -0.04 1.79 1.85 3hbbD1 LYS 65 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 3hbbD1 LYS 65 HG3 0.00 -0.06 0.05 -0.04 1.46 1.42 3hbbD1 LYS 65 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 3hbbD1 LYS 65 HD3 -0.00 0.08 0.01 -0.04 1.68 1.73 3hbbD1 LYS 65 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 3hbbD1 LYS 65 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3hbbD1 PRO 66 HA 0.01 0.24 0.70 -0.51 4.44 4.88 3hbbD1 PRO 66 HB2 0.01 -0.14 0.19 -0.04 2.28 2.30 3hbbD1 PRO 66 HB3 0.01 0.18 0.29 -0.04 2.02 2.45 3hbbD1 PRO 66 HG2 -0.01 -0.04 0.16 -0.04 2.03 2.09 3hbbD1 PRO 66 HG3 -0.01 0.16 0.18 -0.04 2.03 2.32 3hbbD1 PRO 66 HD2 -0.00 -0.03 0.25 -0.04 3.68 3.85 3hbbD1 PRO 66 HD3 -0.01 0.22 0.32 -0.04 3.65 4.14 3hbbD1 SER 67 H 0.02 0.61 0.22 -0.55 8.46 8.76 3hbbD1 SER 67 HA 0.02 0.13 0.62 -0.75 4.49 4.50 3hbbD1 SER 67 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 3hbbD1 SER 67 HB3 0.01 0.11 -0.21 -0.04 3.93 3.80 3hbbD1 PRO 68 HA 0.03 0.11 0.34 -0.51 4.44 4.40 3hbbD1 PRO 68 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 3hbbD1 PRO 68 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 3hbbD1 PRO 68 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 3hbbD1 PRO 68 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 3hbbD1 PRO 68 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 3hbbD1 PRO 68 HD3 0.03 0.17 0.07 -0.04 3.65 3.88 3hbbD1 ALA 69 H 0.01 -0.02 -0.40 -0.55 8.40 7.44 3hbbD1 ALA 69 HA 0.00 0.05 0.42 -0.75 4.34 4.05 3hbbD1 ALA 69 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 3hbbD1 LYS 70 H 0.02 0.08 -0.07 -0.55 8.42 7.89 3hbbD1 LYS 70 HA 0.02 0.55 0.85 -0.75 4.32 4.99 3hbbD1 LYS 70 HB2 0.02 0.01 -0.09 -0.04 1.87 1.77 3hbbD1 LYS 70 HB3 0.02 -0.12 0.12 -0.04 1.79 1.76 3hbbD1 LYS 70 HG2 0.02 -0.10 -0.09 -0.04 1.46 1.25 3hbbD1 LYS 70 HG3 0.02 0.20 0.12 -0.04 1.46 1.76 3hbbD1 LYS 70 HD2 0.02 -0.07 0.00 -0.04 1.69 1.60 3hbbD1 LYS 70 HD3 0.02 -0.13 0.01 -0.04 1.68 1.54 3hbbD1 LYS 70 HE2 0.03 -0.12 0.03 -0.04 2.99 2.89 3hbbD1 LYS 70 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 3hbbD1 ARG 71 H 0.03 0.49 0.29 -0.55 8.46 8.72 3hbbD1 ARG 71 HA 0.02 0.10 0.72 -0.75 4.34 4.43 3hbbD1 ARG 71 HB2 0.03 0.16 0.16 -0.04 1.90 2.21 3hbbD1 ARG 71 HB3 0.03 -0.07 -0.18 -0.04 1.80 1.53 3hbbD1 ARG 71 HG2 0.04 0.06 -0.23 -0.04 1.67 1.51 3hbbD1 ARG 71 HG3 0.05 0.02 -0.28 -0.04 1.67 1.42 3hbbD1 ARG 71 HD2 0.04 0.01 -0.36 -0.04 3.22 2.87 3hbbD1 ARG 71 HD3 0.04 -0.12 -0.58 -0.04 3.22 2.51 3hbbD1 ASN 72 H 0.03 0.30 0.28 -0.55 8.53 8.60 3hbbD1 ASN 72 HA 0.04 -0.02 1.03 -0.75 4.76 5.06 3hbbD1 ASN 72 HB2 0.08 0.20 0.20 -0.04 2.88 3.32 3hbbD1 ASN 72 HB3 0.19 0.08 0.20 -0.04 2.79 3.22 3hbbD1 ASN 72 HD21 0.05 0.31 -0.28 -0.04 7.03 7.07 3hbbD1 ASN 72 HD22 0.03 0.16 -0.42 -0.04 7.74 7.48 3hbbD1 ALA 73 H 0.05 0.67 0.42 -0.55 8.40 8.99 3hbbD1 ALA 73 HA 0.06 0.09 1.07 -0.75 4.34 4.80 3hbbD1 ALA 73 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 3hbbD1 VAL 74 H 0.07 0.75 0.34 -0.55 8.24 8.85 3hbbD1 VAL 74 HA 0.15 0.24 1.11 -0.75 4.13 4.88 3hbbD1 VAL 74 HB 0.15 -0.08 0.01 -0.04 2.12 2.15 3hbbD1 VAL 74 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 3hbbD1 VAL 74 HG23 0.11 -0.01 -0.02 -0.04 0.95 1.00 3hbbD1 VAL 75 H 0.09 0.82 0.45 -0.55 8.24 9.05 3hbbD1 VAL 75 HA -0.01 0.25 1.01 -0.75 4.13 4.64 3hbbD1 VAL 75 HB -0.03 -0.06 0.13 -0.04 2.12 2.12 3hbbD1 VAL 75 HG13 -0.09 -0.04 -0.13 -0.04 0.97 0.67 3hbbD1 VAL 75 HG23 -0.06 0.02 -0.16 -0.04 0.95 0.71 3hbbD1 MET 76 H -0.01 0.77 0.42 -0.55 8.47 9.10 3hbbD1 MET 76 HA -0.01 0.02 0.92 -0.75 4.52 4.69 3hbbD1 MET 76 HB2 0.07 -0.02 0.01 -0.04 2.15 2.18 3hbbD1 MET 76 HB3 0.10 0.03 -0.28 -0.04 2.03 1.84 3hbbD1 MET 76 HG2 0.10 0.22 0.03 -0.04 2.63 2.94 3hbbD1 MET 76 HG3 0.16 -0.05 -0.20 -0.04 2.56 2.43 3hbbD1 MET 76 HE3 0.27 0.02 -0.13 -0.04 2.10 2.21 3hbbD1 GLY 77 H -0.05 0.59 0.35 -0.55 8.43 8.77 3hbbD1 GLY 77 HA2 -0.03 0.12 0.82 -0.51 4.01 4.41 3hbbD1 GLY 77 HA3 -0.03 -0.08 0.45 -0.51 4.01 3.85 3hbbD1 ARG 78 H -0.01 0.29 0.33 -0.55 8.46 8.52 3hbbD1 ARG 78 HA 0.05 0.13 0.28 -0.75 4.34 4.05 3hbbD1 ARG 78 HB2 -0.02 0.28 0.33 -0.04 1.90 2.45 3hbbD1 ARG 78 HB3 0.02 -0.08 0.15 -0.04 1.80 1.85 3hbbD1 ARG 78 HG2 0.08 0.03 0.01 -0.04 1.67 1.75 3hbbD1 ARG 78 HG3 -0.04 0.04 -0.00 -0.04 1.67 1.63 3hbbD1 ARG 78 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 3hbbD1 ARG 78 HD3 0.00 -0.11 0.05 -0.04 3.22 3.12 3hbbD1 LYS 79 H 0.03 0.02 -0.08 -0.55 8.42 7.84 3hbbD1 LYS 79 HA 0.05 0.13 0.41 -0.75 4.32 4.16 3hbbD1 LYS 79 HB2 0.01 -0.12 0.06 -0.04 1.87 1.79 3hbbD1 LYS 79 HB3 0.01 0.17 0.07 -0.04 1.79 2.00 3hbbD1 LYS 79 HG2 0.02 0.07 0.06 -0.04 1.46 1.56 3hbbD1 LYS 79 HG3 0.02 -0.12 0.10 -0.04 1.46 1.42 3hbbD1 LYS 79 HD2 0.01 -0.11 0.06 -0.04 1.69 1.62 3hbbD1 LYS 79 HD3 0.01 0.19 0.09 -0.04 1.68 1.93 3hbbD1 LYS 79 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 3hbbD1 LYS 79 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 3hbbD1 THR 80 H 0.04 0.07 -0.30 -0.55 8.28 7.55 3hbbD1 THR 80 HA -0.00 0.06 0.43 -0.75 4.39 4.13 3hbbD1 THR 80 HB 0.05 0.16 0.04 -0.04 4.32 4.53 3hbbD1 THR 80 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 3hbbD1 TRP 81 H 0.25 0.32 -0.17 -0.55 7.97 7.82 3hbbD1 TRP 81 HA -0.01 0.06 0.38 -0.75 4.62 4.30 3hbbD1 TRP 81 HB2 -0.01 -0.04 -0.00 -0.04 3.23 3.14 3hbbD1 TRP 81 HB3 -0.01 0.12 0.13 -0.04 3.23 3.43 3hbbD1 TRP 81 HD1 -0.00 -0.03 -0.20 -0.04 7.22 6.94 3hbbD1 TRP 81 HE1 -0.00 0.07 -0.09 -0.04 10.20 10.15 3hbbD1 TRP 81 HE3 0.01 -0.03 -0.08 -0.04 7.59 7.44 3hbbD1 TRP 81 HZ2 -0.00 0.19 -0.12 -0.04 7.44 7.47 3hbbD1 TRP 81 HZ3 0.02 -0.04 -0.02 -0.04 7.13 7.04 3hbbD1 TRP 81 HH2 0.00 0.03 -0.10 -0.04 7.19 7.09 3hbbD1 ASP 82 H 0.17 0.29 -0.26 -0.55 8.40 8.05 3hbbD1 ASP 82 HA -0.04 0.09 0.43 -0.75 4.63 4.36 3hbbD1 ASP 82 HB2 0.05 0.10 0.14 -0.04 2.71 2.95 3hbbD1 ASP 82 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 3hbbD1 SER 83 H -0.02 0.23 -0.33 -0.55 8.46 7.79 3hbbD1 SER 83 HA -0.06 0.01 0.46 -0.75 4.49 4.14 3hbbD1 SER 83 HB2 -0.08 -0.18 0.18 -0.04 3.95 3.83 3hbbD1 SER 83 HB3 -0.05 0.11 0.16 -0.04 3.93 4.12 3hbbD1 ILE 84 H -0.15 0.29 -0.51 -0.55 8.25 7.33 3hbbD1 ILE 84 HA -0.09 0.05 0.69 -0.75 4.18 4.07 3hbbD1 ILE 84 HB -0.35 0.14 0.01 -0.04 1.89 1.65 3hbbD1 ILE 84 HG12 -0.10 -0.06 -0.08 -0.04 1.49 1.21 3hbbD1 ILE 84 HG13 -0.10 0.08 -0.08 -0.04 1.21 1.07 3hbbD1 ILE 84 HG23 -0.10 0.02 -0.25 -0.04 0.93 0.56 3hbbD1 ILE 84 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.65 3hbbD1 PRO 85 HA -0.12 0.13 0.48 -0.51 4.44 4.43 3hbbD1 PRO 85 HB2 -0.09 -0.10 0.09 -0.04 2.28 2.13 3hbbD1 PRO 85 HB3 -0.11 0.00 0.10 -0.04 2.02 1.97 3hbbD1 PRO 85 HG2 0.21 -0.01 0.09 -0.04 2.03 2.28 3hbbD1 PRO 85 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 3hbbD1 PRO 85 HD2 0.11 0.04 0.19 -0.04 3.68 3.98 3hbbD1 PRO 85 HD3 -0.02 0.32 0.26 -0.04 3.65 4.17 3hbbD1 PRO 86 HA -0.26 0.17 0.27 -0.51 4.44 4.11 3hbbD1 PRO 86 HB2 -0.13 -0.01 -0.05 -0.04 2.28 2.06 3hbbD1 PRO 86 HB3 -0.12 0.05 0.05 -0.04 2.02 1.97 3hbbD1 PRO 86 HG2 -0.14 -0.04 0.08 -0.04 2.03 1.89 3hbbD1 PRO 86 HG3 -0.10 0.02 0.08 -0.04 2.03 2.00 3hbbD1 PRO 86 HD2 -0.13 0.01 0.25 -0.04 3.68 3.77 3hbbD1 PRO 86 HD3 -0.14 0.28 0.21 -0.04 3.65 3.96 3hbbD1 LYS 87 H -0.33 -0.02 -0.47 -0.55 8.42 7.06 3hbbD1 LYS 87 HA -0.25 0.09 0.47 -0.75 4.32 3.88 3hbbD1 LYS 87 HB2 -0.37 -0.04 0.06 -0.04 1.87 1.47 3hbbD1 LYS 87 HB3 -0.86 -0.05 0.02 -0.04 1.79 0.85 3hbbD1 LYS 87 HG2 -1.08 0.05 -0.28 -0.04 1.46 0.11 3hbbD1 LYS 87 HG3 -0.33 0.02 0.01 -0.04 1.46 1.12 3hbbD1 LYS 87 HD2 -0.27 -0.03 -0.01 -0.04 1.69 1.34 3hbbD1 LYS 87 HD3 -0.61 -0.03 -0.03 -0.04 1.68 0.97 3hbbD1 LYS 87 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 3hbbD1 LYS 87 HE3 -0.08 0.04 -0.03 -0.04 2.99 2.87 3hbbD1 PHE 88 H -0.33 0.45 -0.17 -0.55 8.34 7.74 3hbbD1 PHE 88 HA -0.07 0.15 0.52 -0.75 4.62 4.47 3hbbD1 PHE 88 HB2 -0.11 0.05 -0.00 -0.04 3.15 3.05 3hbbD1 PHE 88 HB3 -0.06 -0.02 0.10 -0.04 3.06 3.04 3hbbD1 PHE 88 HD2 -0.06 0.08 -0.04 -0.04 7.28 7.21 3hbbD1 PHE 88 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 3hbbD1 PHE 88 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 3hbbD1 ARG 89 H -0.16 0.27 -0.49 -0.55 8.46 7.53 3hbbD1 ARG 89 HA -0.09 0.04 0.55 -0.75 4.34 4.08 3hbbD1 ARG 89 HB2 -0.88 -0.09 -0.02 -0.04 1.90 0.88 3hbbD1 ARG 89 HB3 -0.54 -0.03 -0.20 -0.04 1.80 0.99 3hbbD1 ARG 89 HG2 -0.38 0.02 -0.07 -0.04 1.67 1.20 3hbbD1 ARG 89 HG3 -0.49 0.05 -0.18 -0.04 1.67 1.02 3hbbD1 ARG 89 HD2 -2.27 -0.08 -0.09 -0.04 3.22 0.74 3hbbD1 ARG 89 HD3 -0.74 0.14 -0.26 -0.04 3.22 2.32 3hbbD1 PRO 90 HA 0.11 -0.02 0.30 -0.51 4.44 4.33 3hbbD1 PRO 90 HB2 0.18 0.16 -0.09 -0.04 2.28 2.49 3hbbD1 PRO 90 HB3 0.37 -0.02 0.01 -0.04 2.02 2.34 3hbbD1 PRO 90 HG2 0.08 0.01 -0.11 -0.04 2.03 1.97 3hbbD1 PRO 90 HG3 0.12 -0.04 -0.04 -0.04 2.03 2.03 3hbbD1 PRO 90 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 3hbbD1 PRO 90 HD3 0.11 0.10 0.19 -0.04 3.65 4.00 3hbbD1 LEU 91 H 0.15 0.03 0.07 -0.55 8.37 8.07 3hbbD1 LEU 91 HA 0.06 0.20 0.52 -0.75 4.35 4.38 3hbbD1 LEU 91 HB2 0.11 -0.04 0.06 -0.04 1.64 1.73 3hbbD1 LEU 91 HB3 0.08 0.07 -0.00 -0.04 1.64 1.75 3hbbD1 LEU 91 HG 0.12 -0.09 0.05 -0.04 1.64 1.67 3hbbD1 LEU 91 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.05 3hbbD1 LEU 91 HD23 0.07 0.05 -0.03 -0.04 0.89 0.95 3hbbD1 PRO 92 HA 0.04 0.03 0.35 -0.51 4.44 4.35 3hbbD1 PRO 92 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.21 3hbbD1 PRO 92 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 3hbbD1 PRO 92 HG2 0.01 -0.02 0.06 -0.04 2.03 2.05 3hbbD1 PRO 92 HG3 0.03 -0.00 0.06 -0.04 2.03 2.08 3hbbD1 PRO 92 HD2 0.04 0.01 0.24 -0.04 3.68 3.93 3hbbD1 PRO 92 HD3 0.05 0.33 0.24 -0.04 3.65 4.22 3hbbD1 GLY 93 H 0.03 0.11 0.12 -0.55 8.43 8.14 3hbbD1 GLY 93 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 3hbbD1 GLY 93 HA3 -0.00 0.07 0.43 -0.51 4.01 4.00 3hbbD1 ARG 94 H 0.03 0.29 -0.39 -0.55 8.46 7.84 3hbbD1 ARG 94 HA 0.03 0.24 0.91 -0.75 4.34 4.77 3hbbD1 ARG 94 HB2 0.04 -0.00 -0.19 -0.04 1.90 1.70 3hbbD1 ARG 94 HB3 0.04 -0.08 -0.10 -0.04 1.80 1.62 3hbbD1 ARG 94 HG2 -0.00 0.18 -0.12 -0.04 1.67 1.69 3hbbD1 ARG 94 HG3 -0.02 -0.03 -0.61 -0.04 1.67 0.98 3hbbD1 ARG 94 HD2 -0.08 -0.13 -0.23 -0.04 3.22 2.75 3hbbD1 ARG 94 HD3 -0.16 -0.06 -0.62 -0.04 3.22 2.34 3hbbD1 LEU 95 H 0.06 0.62 0.37 -0.55 8.37 8.87 3hbbD1 LEU 95 HA 0.07 0.12 0.81 -0.75 4.35 4.59 3hbbD1 LEU 95 HB2 0.08 0.07 -0.01 -0.04 1.64 1.74 3hbbD1 LEU 95 HB3 0.06 -0.06 0.15 -0.04 1.64 1.74 3hbbD1 LEU 95 HG 0.15 0.05 -0.13 -0.04 1.64 1.67 3hbbD1 LEU 95 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 3hbbD1 LEU 95 HD23 0.07 -0.01 -0.34 -0.04 0.89 0.57 3hbbD1 ASN 96 H 0.07 0.86 0.28 -0.55 8.53 9.20 3hbbD1 ASN 96 HA 0.10 0.18 0.84 -0.75 4.76 5.12 3hbbD1 ASN 96 HB2 0.15 0.12 0.34 -0.04 2.88 3.45 3hbbD1 ASN 96 HB3 0.23 -0.08 0.04 -0.04 2.79 2.94 3hbbD1 ASN 96 HD21 0.13 0.26 -0.05 -0.04 7.03 7.33 3hbbD1 ASN 96 HD22 0.11 0.02 -0.20 -0.04 7.74 7.64 3hbbD1 VAL 97 H 0.01 0.77 0.38 -0.55 8.24 8.85 3hbbD1 VAL 97 HA -0.11 0.22 0.91 -0.75 4.13 4.39 3hbbD1 VAL 97 HB -0.06 -0.09 0.15 -0.04 2.12 2.09 3hbbD1 VAL 97 HG13 -0.13 -0.03 -0.19 -0.04 0.97 0.59 3hbbD1 VAL 97 HG23 -0.12 0.03 -0.17 -0.04 0.95 0.66 3hbbD1 VAL 98 H -0.18 0.65 0.38 -0.55 8.24 8.53 3hbbD1 VAL 98 HA -0.11 0.29 1.12 -0.75 4.13 4.67 3hbbD1 VAL 98 HB -0.42 -0.05 0.06 -0.04 2.12 1.66 3hbbD1 VAL 98 HG13 -0.30 -0.00 -0.21 -0.04 0.97 0.42 3hbbD1 VAL 98 HG23 -0.73 0.05 -0.24 -0.04 0.95 -0.01 3hbbD1 LEU 99 H -0.08 0.63 0.37 -0.55 8.37 8.74 3hbbD1 LEU 99 HA -0.09 0.25 0.93 -0.75 4.35 4.68 3hbbD1 LEU 99 HB2 -0.05 -0.23 0.26 -0.04 1.64 1.58 3hbbD1 LEU 99 HB3 -0.06 0.21 0.18 -0.04 1.64 1.93 3hbbD1 LEU 99 HG -0.07 0.11 -0.09 -0.04 1.64 1.55 3hbbD1 LEU 99 HD13 -0.07 -0.07 -0.15 -0.04 0.93 0.60 3hbbD1 LEU 99 HD23 -0.08 0.05 -0.24 -0.04 0.89 0.58 3hbbD1 SER 100 H -0.08 0.72 0.44 -0.55 8.46 9.00 3hbbD1 SER 100 HA -0.04 -0.02 0.60 -0.75 4.49 4.27 3hbbD1 SER 100 HB2 -0.07 0.12 -0.04 -0.04 3.95 3.92 3hbbD1 SER 100 HB3 -0.10 0.23 0.02 -0.04 3.93 4.04 3hbbD1 SER 101 H -0.03 0.14 0.19 -0.55 8.46 8.21 3hbbD1 SER 101 HA -0.04 0.22 0.86 -0.75 4.49 4.77 3hbbD1 SER 101 HB2 -0.03 0.07 0.14 -0.04 3.95 4.09 3hbbD1 SER 101 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 3hbbD1 THR 102 H -0.03 -0.09 -0.02 -0.55 8.28 7.59 3hbbD1 THR 102 HA -0.03 0.27 0.91 -0.75 4.39 4.79 3hbbD1 THR 102 HB 0.01 0.05 0.07 -0.04 4.32 4.41 3hbbD1 THR 102 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 3hbbD1 LEU 103 H -0.05 -0.06 -0.09 -0.55 8.37 7.63 3hbbD1 LEU 103 HA -0.03 0.19 0.98 -0.75 4.35 4.75 3hbbD1 LEU 103 HB2 -0.05 -0.11 0.04 -0.04 1.64 1.49 3hbbD1 LEU 103 HB3 -0.03 0.14 -0.11 -0.04 1.64 1.60 3hbbD1 LEU 103 HG 0.05 0.11 -0.10 -0.04 1.64 1.66 3hbbD1 LEU 103 HD13 0.18 0.06 -0.04 -0.04 0.93 1.08 3hbbD1 LEU 103 HD23 0.04 -0.05 -0.18 -0.04 0.89 0.66 3hbbD1 THR 104 H -0.35 0.14 0.07 -0.55 8.28 7.59 3hbbD1 THR 104 HA -0.13 0.18 0.53 -0.75 4.39 4.22 3hbbD1 THR 104 HB -0.13 -0.07 0.12 -0.04 4.32 4.20 3hbbD1 THR 104 HG23 -0.20 0.04 -0.06 -0.04 1.22 0.96 3hbbD1 THR 105 H -0.07 0.18 0.15 -0.55 8.28 7.99 3hbbD1 THR 105 HA -0.09 0.11 0.35 -0.75 4.39 4.00 3hbbD1 THR 105 HB -0.02 -0.06 0.18 -0.04 4.32 4.38 3hbbD1 THR 105 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.14 3hbbD1 GLN 106 H 0.01 0.08 -0.04 -0.55 8.47 7.97 3hbbD1 GLN 106 HA 0.05 0.14 0.33 -0.75 4.36 4.13 3hbbD1 GLN 106 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 3hbbD1 GLN 106 HB3 0.10 -0.06 0.02 -0.04 2.02 2.05 3hbbD1 GLN 106 HG2 0.06 0.00 -0.03 -0.04 2.40 2.39 3hbbD1 GLN 106 HG3 0.08 0.02 -0.16 -0.04 2.39 2.29 3hbbD1 GLN 106 HE21 0.05 0.08 -0.04 -0.04 6.97 7.02 3hbbD1 GLN 106 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.62 3hbbD1 HIS 107 H 0.16 -0.05 -0.48 -0.55 8.41 7.50 3hbbD1 HIS 107 HA 0.01 0.04 0.41 -0.75 4.63 4.33 3hbbD1 HIS 107 HB2 -0.03 0.05 0.09 -0.04 3.26 3.33 3hbbD1 HIS 107 HB3 -0.01 0.08 -0.02 -0.04 3.20 3.21 3hbbD1 HIS 107 HD2 -0.00 -0.07 -0.08 -0.04 6.97 6.78 3hbbD1 HIS 107 HE1 -0.00 0.03 0.04 -0.04 7.75 7.77 3hbbD1 LEU 108 H 0.03 0.37 -0.26 -0.55 8.37 7.97 3hbbD1 LEU 108 HA 0.10 0.06 0.41 -0.75 4.35 4.17 3hbbD1 LEU 108 HB2 -0.12 0.09 0.03 -0.04 1.64 1.60 3hbbD1 LEU 108 HB3 -0.23 0.00 -0.04 -0.04 1.64 1.33 3hbbD1 LEU 108 HG -0.17 0.18 -0.10 -0.04 1.64 1.51 3hbbD1 LEU 108 HD13 -0.62 -0.03 -0.15 -0.04 0.93 0.09 3hbbD1 LEU 108 HD23 -0.29 -0.03 -0.14 -0.04 0.89 0.38 3hbbD1 LEU 109 H 0.06 0.19 -0.19 -0.55 8.37 7.88 3hbbD1 LEU 109 HA 0.10 0.11 0.51 -0.75 4.35 4.31 3hbbD1 LEU 109 HB2 0.07 0.06 0.12 -0.04 1.64 1.85 3hbbD1 LEU 109 HB3 0.09 -0.04 0.00 -0.04 1.64 1.66 3hbbD1 LEU 109 HG 0.08 -0.03 0.00 -0.04 1.64 1.65 3hbbD1 LEU 109 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 3hbbD1 LEU 109 HD23 0.03 -0.04 -0.09 -0.04 0.89 0.75 3hbbD1 ASP 110 H 0.06 0.25 -0.34 -0.55 8.40 7.82 3hbbD1 ASP 110 HA 0.03 -0.04 0.65 -0.75 4.63 4.52 3hbbD1 ASP 110 HB2 -0.04 0.14 0.22 -0.04 2.71 2.99 3hbbD1 ASP 110 HB3 -0.03 -0.10 0.05 -0.04 2.70 2.57 3hbbD1 GLY 111 H 0.04 0.06 -0.03 -0.55 8.43 7.96 3hbbD1 GLY 111 HA2 0.02 -0.16 0.38 -0.51 4.01 3.73 3hbbD1 GLY 111 HA3 0.07 0.24 0.64 -0.51 4.01 4.45 3hbbD1 LEU 112 H -0.01 0.05 0.05 -0.55 8.37 7.91 3hbbD1 LEU 112 HA -0.05 -0.06 0.18 -0.75 4.35 3.67 3hbbD1 HIS 121 HA 0.02 -0.07 0.16 -0.75 4.63 3.98 3hbbD1 HIS 121 HB2 0.03 0.13 0.16 -0.04 3.26 3.54 3hbbD1 HIS 121 HB3 0.03 -0.08 0.13 -0.04 3.20 3.23 3hbbD1 HIS 121 HD2 0.03 0.00 0.33 -0.04 6.97 7.29 3hbbD1 HIS 121 HE1 0.01 -0.02 0.18 -0.04 7.75 7.88 3hbbD1 ALA 122 H 0.17 0.10 0.10 -0.55 8.40 8.22 3hbbD1 ALA 122 HA 0.06 0.17 0.86 -0.75 4.34 4.67 3hbbD1 ALA 122 HB3 0.06 0.00 0.03 -0.04 1.41 1.46 3hbbD1 ASP 123 H 0.05 0.15 0.13 -0.55 8.40 8.18 3hbbD1 ASP 123 HA 0.06 0.16 0.99 -0.75 4.63 5.08 3hbbD1 ASP 123 HB2 0.04 0.01 0.01 -0.04 2.71 2.73 3hbbD1 ASP 123 HB3 0.04 0.02 0.12 -0.04 2.70 2.84 3hbbD1 SER 124 H 0.06 0.10 0.20 -0.55 8.46 8.28 3hbbD1 SER 124 HA 0.07 0.14 0.57 -0.75 4.49 4.51 3hbbD1 SER 124 HB2 0.07 -0.01 -0.11 -0.04 3.95 3.87 3hbbD1 SER 124 HB3 0.08 0.16 0.22 -0.04 3.93 4.35 3hbbD1 ILE 125 H 0.04 0.11 0.16 -0.55 8.25 8.01 3hbbD1 ILE 125 HA -0.01 0.39 1.06 -0.75 4.18 4.85 3hbbD1 ILE 125 HB 0.00 -0.05 0.06 -0.04 1.89 1.86 3hbbD1 ILE 125 HG12 0.16 0.08 -0.08 -0.04 1.49 1.61 3hbbD1 ILE 125 HG13 0.10 -0.19 -0.51 -0.04 1.21 0.57 3hbbD1 ILE 125 HG23 -0.25 -0.00 -0.12 -0.04 0.93 0.51 3hbbD1 ILE 125 HD13 0.21 0.03 -0.10 -0.04 0.88 0.98 3hbbD1 VAL 126 H -0.09 0.69 0.28 -0.55 8.24 8.57 3hbbD1 VAL 126 HA -0.05 0.05 0.72 -0.75 4.13 4.09 3hbbD1 VAL 126 HB -0.09 -0.03 -0.01 -0.04 2.12 1.95 3hbbD1 VAL 126 HG13 -0.02 0.06 0.02 -0.04 0.97 0.99 3hbbD1 VAL 126 HG23 0.07 0.02 -0.26 -0.04 0.95 0.74 3hbbD1 ALA 127 H -0.10 0.02 0.17 -0.55 8.40 7.94 3hbbD1 ALA 127 HA -0.18 0.28 1.00 -0.75 4.34 4.69 3hbbD1 ALA 127 HB3 -0.14 -0.01 -0.01 -0.04 1.41 1.21 3hbbD1 VAL 128 H -0.12 0.64 0.37 -0.55 8.24 8.59 3hbbD1 VAL 128 HA -0.07 0.13 0.78 -0.75 4.13 4.21 3hbbD1 VAL 128 HB -0.09 -0.02 -0.04 -0.04 2.12 1.92 3hbbD1 VAL 128 HG13 -0.07 -0.03 -0.39 -0.04 0.97 0.44 3hbbD1 VAL 128 HG23 -0.11 0.01 -0.28 -0.04 0.95 0.53 3hbbD1 ASN 129 H -0.06 0.18 0.04 -0.55 8.53 8.15 3hbbD1 ASN 129 HA -0.05 0.26 0.77 -0.75 4.76 4.98 3hbbD1 ASN 129 HB2 -0.05 0.01 0.12 -0.04 2.88 2.92 3hbbD1 ASN 129 HB3 -0.04 -0.00 0.23 -0.04 2.79 2.93 3hbbD1 ASN 129 HD21 -0.03 -0.00 0.03 -0.04 7.03 6.99 3hbbD1 ASN 129 HD22 -0.03 -0.00 0.05 -0.04 7.74 7.72 3hbbD1 GLY 130 H -0.05 0.38 0.09 -0.55 8.43 8.31 3hbbD1 GLY 130 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 3hbbD1 GLY 130 HA3 -0.04 0.11 0.43 -0.51 4.01 4.00 3hbbD1 GLY 131 H -0.03 0.11 0.10 -0.55 8.43 8.06 3hbbD1 GLY 131 HA2 -0.04 0.18 0.59 -0.51 4.01 4.22 3hbbD1 GLY 131 HA3 -0.03 0.04 0.38 -0.51 4.01 3.89 3hbbD1 LEU 132 H -0.05 0.20 0.13 -0.55 8.37 8.10 3hbbD1 LEU 132 HA -0.12 0.10 0.29 -0.75 4.35 3.87 3hbbD1 LEU 132 HB2 -0.10 -0.02 0.09 -0.04 1.64 1.56 3hbbD1 LEU 132 HB3 -0.09 0.02 0.03 -0.04 1.64 1.56 3hbbD1 LEU 132 HG -0.36 0.05 -0.24 -0.04 1.64 1.06 3hbbD1 LEU 132 HD13 -0.32 -0.00 -0.04 -0.04 0.93 0.53 3hbbD1 LEU 132 HD23 -0.34 0.04 -0.11 -0.04 0.89 0.43 3hbbD1 GLU 133 H -0.05 0.02 -0.24 -0.55 8.60 7.79 3hbbD1 GLU 133 HA -0.06 0.18 0.36 -0.75 4.29 4.01 3hbbD1 GLU 133 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 3hbbD1 GLU 133 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 3hbbD1 GLU 133 HG2 -0.01 0.05 -0.15 -0.04 2.34 2.19 3hbbD1 GLU 133 HG3 0.00 0.06 -0.03 -0.04 2.34 2.33 3hbbD1 GLN 134 H -0.05 0.00 -0.26 -0.55 8.47 7.62 3hbbD1 GLN 134 HA -0.04 0.11 0.35 -0.75 4.36 4.04 3hbbD1 GLN 134 HB2 -0.05 0.03 -0.06 -0.04 2.15 2.03 3hbbD1 GLN 134 HB3 -0.05 0.05 -0.16 -0.04 2.02 1.82 3hbbD1 GLN 134 HG2 -0.03 0.13 0.02 -0.04 2.40 2.49 3hbbD1 GLN 134 HG3 -0.03 0.07 0.01 -0.04 2.39 2.40 3hbbD1 GLN 134 HE21 -0.02 -0.02 0.08 -0.04 6.97 6.97 3hbbD1 GLN 134 HE22 -0.02 0.18 0.12 -0.04 7.69 7.93 3hbbD1 ALA 135 H -0.09 0.35 -0.29 -0.55 8.40 7.83 3hbbD1 ALA 135 HA -0.12 0.03 0.37 -0.75 4.34 3.86 3hbbD1 ALA 135 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.23 3hbbD1 LEU 136 H -0.12 0.55 -0.17 -0.55 8.37 8.08 3hbbD1 LEU 136 HA -0.10 0.07 0.39 -0.75 4.35 3.95 3hbbD1 LEU 136 HB2 -0.09 0.05 0.13 -0.04 1.64 1.69 3hbbD1 LEU 136 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.58 3hbbD1 LEU 136 HG -0.28 0.06 0.01 -0.04 1.64 1.39 3hbbD1 LEU 136 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 3hbbD1 LEU 136 HD23 -0.24 0.08 -0.13 -0.04 0.89 0.56 3hbbD1 GLN 137 H -0.06 0.43 -0.22 -0.55 8.47 8.07 3hbbD1 GLN 137 HA -0.02 0.32 0.61 -0.75 4.36 4.52 3hbbD1 GLN 137 HB2 -0.03 0.01 0.11 -0.04 2.15 2.21 3hbbD1 GLN 137 HB3 -0.03 0.06 0.20 -0.04 2.02 2.21 3hbbD1 GLN 137 HG2 -0.01 -0.05 -0.11 -0.04 2.40 2.20 3hbbD1 GLN 137 HG3 -0.01 0.22 0.11 -0.04 2.39 2.67 3hbbD1 GLN 137 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 3hbbD1 GLN 137 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 3hbbD1 LEU 138 H -0.06 0.55 -0.04 -0.55 8.37 8.28 3hbbD1 LEU 138 HA 0.01 0.01 0.46 -0.75 4.35 4.07 3hbbD1 LEU 138 HB2 -0.06 -0.06 0.08 -0.04 1.64 1.57 3hbbD1 LEU 138 HB3 -0.14 0.10 0.14 -0.04 1.64 1.70 3hbbD1 LEU 138 HG -0.22 0.04 -0.29 -0.04 1.64 1.13 3hbbD1 LEU 138 HD13 0.09 -0.02 0.00 -0.04 0.93 0.96 3hbbD1 LEU 138 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.55 3hbbD1 LEU 139 H -0.13 0.60 -0.12 -0.55 8.37 8.17 3hbbD1 LEU 139 HA -0.16 -0.00 0.35 -0.75 4.35 3.78 3hbbD1 LEU 139 HB2 -0.09 0.02 0.03 -0.04 1.64 1.56 3hbbD1 LEU 139 HB3 -0.06 0.04 -0.04 -0.04 1.64 1.54 3hbbD1 LEU 139 HG -0.30 -0.03 -0.04 -0.04 1.64 1.22 3hbbD1 LEU 139 HD13 -0.11 -0.03 -0.21 -0.04 0.93 0.54 3hbbD1 LEU 139 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 3hbbD1 ALA 140 H -0.01 0.19 -0.85 -0.55 8.40 7.18 3hbbD1 ALA 140 HA 0.01 0.04 0.51 -0.75 4.34 4.15 3hbbD1 ALA 140 HB3 -0.01 0.05 -0.10 -0.04 1.41 1.31 3hbbD1 SER 141 H 0.08 0.32 -0.25 -0.55 8.46 8.07 3hbbD1 SER 141 HA 0.05 0.09 0.49 -0.75 4.49 4.36 3hbbD1 SER 141 HB2 0.06 -0.09 0.15 -0.04 3.95 4.03 3hbbD1 SER 141 HB3 0.08 0.02 0.17 -0.04 3.93 4.15 3hbbD1 PRO 142 HA 0.02 0.38 0.50 -0.51 4.44 4.84 3hbbD1 PRO 142 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 3hbbD1 PRO 142 HB3 0.02 0.11 0.18 -0.04 2.02 2.28 3hbbD1 PRO 142 HG2 0.00 -0.07 0.14 -0.04 2.03 2.06 3hbbD1 PRO 142 HG3 0.02 0.05 0.14 -0.04 2.03 2.19 3hbbD1 PRO 142 HD2 0.03 0.02 0.27 -0.04 3.68 3.97 3hbbD1 PRO 142 HD3 0.04 0.20 0.23 -0.04 3.65 4.07 3hbbD1 ASN 143 H -0.05 0.04 -0.19 -0.55 8.53 7.79 3hbbD1 ASN 143 HA -0.16 0.06 0.30 -0.75 4.76 4.21 3hbbD1 ASN 143 HB2 -0.26 -0.02 0.01 -0.04 2.88 2.56 3hbbD1 ASN 143 HB3 -0.60 0.02 -0.02 -0.04 2.79 2.14 3hbbD1 ASN 143 HD21 -0.09 -0.04 0.00 -0.04 7.03 6.87 3hbbD1 ASN 143 HD22 -0.18 0.00 -0.00 -0.04 7.74 7.51 3hbbD1 TYR 144 H 0.05 0.37 -0.51 -0.55 8.29 7.64 3hbbD1 TYR 144 HA 0.00 0.11 0.89 -0.75 4.56 4.81 3hbbD1 TYR 144 HB2 -0.01 0.21 0.01 -0.04 3.06 3.23 3hbbD1 TYR 144 HB3 -0.00 -0.05 0.04 -0.04 2.98 2.92 3hbbD1 TYR 144 HD2 -0.00 0.12 -0.10 -0.04 7.15 7.13 3hbbD1 TYR 144 HE2 -0.01 -0.05 -0.13 -0.04 6.85 6.62 3hbbD1 THR 145 H 0.08 0.50 0.05 -0.55 8.28 8.37 3hbbD1 THR 145 HA 0.05 0.13 0.92 -0.75 4.39 4.74 3hbbD1 THR 145 HB 0.04 0.05 -0.05 -0.04 4.32 4.32 3hbbD1 THR 145 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.08 3hbbD1 PRO 146 HA 0.03 0.16 0.33 -0.51 4.44 4.46 3hbbD1 PRO 146 HB2 0.02 0.02 0.11 -0.04 2.28 2.38 3hbbD1 PRO 146 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 3hbbD1 PRO 146 HG2 0.02 0.01 -0.05 -0.04 2.03 1.96 3hbbD1 PRO 146 HG3 0.01 -0.04 -0.02 -0.04 2.03 1.94 3hbbD1 PRO 146 HD2 0.01 0.06 0.10 -0.04 3.68 3.81 3hbbD1 PRO 146 HD3 0.02 0.12 0.34 -0.04 3.65 4.09 3hbbD1 SER 147 H 0.02 0.11 -0.44 -0.55 8.46 7.60 3hbbD1 SER 147 HA 0.02 0.09 0.53 -0.75 4.49 4.38 3hbbD1 SER 147 HB2 0.01 0.14 0.07 -0.04 3.95 4.12 3hbbD1 SER 147 HB3 -0.00 -0.11 0.07 -0.04 3.93 3.84 3hbbD1 ILE 148 H 0.08 0.68 0.07 -0.55 8.25 8.53 3hbbD1 ILE 148 HA 0.05 0.19 0.75 -0.75 4.18 4.42 3hbbD1 ILE 148 HB 0.08 0.15 0.13 -0.04 1.89 2.22 3hbbD1 ILE 148 HG12 0.20 0.03 0.07 -0.04 1.49 1.74 3hbbD1 ILE 148 HG13 0.16 -0.12 -0.03 -0.04 1.21 1.18 3hbbD1 ILE 148 HG23 0.03 -0.06 -0.27 -0.04 0.93 0.59 3hbbD1 ILE 148 HD13 0.10 -0.01 -0.21 -0.04 0.88 0.72 3hbbD1 GLU 149 H 0.03 0.51 0.29 -0.55 8.60 8.88 3hbbD1 GLU 149 HA 0.02 0.09 0.46 -0.75 4.29 4.10 3hbbD1 GLU 149 HB2 0.02 0.05 0.09 -0.04 2.09 2.22 3hbbD1 GLU 149 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 3hbbD1 GLU 149 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 3hbbD1 GLU 149 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 3hbbD1 THR 150 H -0.00 0.15 0.14 -0.55 8.28 8.02 3hbbD1 THR 150 HA -0.09 0.22 0.97 -0.75 4.39 4.74 3hbbD1 THR 150 HB -0.16 0.05 0.02 -0.04 4.32 4.19 3hbbD1 THR 150 HG23 -0.41 0.02 -0.03 -0.04 1.22 0.76 3hbbD1 VAL 151 H -0.13 0.25 0.20 -0.55 8.24 8.01 3hbbD1 VAL 151 HA -0.04 0.20 1.00 -0.75 4.13 4.53 3hbbD1 VAL 151 HB 0.06 0.09 0.17 -0.04 2.12 2.40 3hbbD1 VAL 151 HG13 0.01 -0.04 -0.19 -0.04 0.97 0.71 3hbbD1 VAL 151 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 3hbbD1 TYR 152 H 0.12 0.79 0.42 -0.55 8.29 9.07 3hbbD1 TYR 152 HA 0.18 0.28 0.96 -0.75 4.56 5.22 3hbbD1 TYR 152 HB2 0.01 0.01 0.13 -0.04 3.06 3.17 3hbbD1 TYR 152 HB3 0.07 -0.07 -0.14 -0.04 2.98 2.80 3hbbD1 TYR 152 HD2 0.02 0.00 -0.17 -0.04 7.15 6.96 3hbbD1 TYR 152 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.66 3hbbD1 CYS 153 H 0.40 0.70 0.31 -0.55 8.50 9.37 3hbbD1 CYS 153 HA 0.12 0.13 0.98 -0.75 4.58 5.05 3hbbD1 CYS 153 HB2 0.12 0.04 0.08 -0.04 2.97 3.17 3hbbD1 CYS 153 HB3 0.46 0.09 0.26 -0.04 2.97 3.73 3hbbD1 ILE 154 H 0.14 0.53 0.23 -0.55 8.25 8.60 3hbbD1 ILE 154 HA 0.30 0.25 0.81 -0.75 4.18 4.78 3hbbD1 ILE 154 HB 0.36 -0.02 0.09 -0.04 1.89 2.28 3hbbD1 ILE 154 HG12 0.16 0.10 -0.19 -0.04 1.49 1.51 3hbbD1 ILE 154 HG13 0.09 -0.09 -0.30 -0.04 1.21 0.88 3hbbD1 ILE 154 HG23 0.29 0.03 -0.09 -0.04 0.93 1.12 3hbbD1 ILE 154 HD13 0.22 0.00 -0.15 -0.04 0.88 0.91 3hbbD1 GLY 155 H -0.07 0.21 0.08 -0.55 8.43 8.10 3hbbD1 GLY 155 HA2 -0.61 -0.03 0.19 -0.51 4.01 3.04 3hbbD1 GLY 155 HA3 -1.40 0.07 -0.01 -0.51 4.01 2.16 3hbbD1 GLY 156 H -0.50 0.25 0.09 -0.55 8.43 7.73 3hbbD1 GLY 156 HA2 -0.06 0.08 0.44 -0.51 4.01 3.95 3hbbD1 GLY 156 HA3 -0.11 0.08 0.54 -0.51 4.01 4.02 3hbbD1 GLY 157 H 0.06 0.19 0.10 -0.55 8.43 8.23 3hbbD1 GLY 157 HA2 0.30 0.15 0.31 -0.51 4.01 4.26 3hbbD1 GLY 157 HA3 0.14 0.07 0.34 -0.51 4.01 4.05 3hbbD1 SER 158 H 0.04 0.07 -0.16 -0.55 8.46 7.86 3hbbD1 SER 158 HA 0.07 0.14 0.42 -0.75 4.49 4.36 3hbbD1 SER 158 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 3hbbD1 SER 158 HB3 0.03 0.01 0.09 -0.04 3.93 4.01 3hbbD1 VAL 159 H -0.05 0.24 -0.29 -0.55 8.24 7.59 3hbbD1 VAL 159 HA -0.02 0.02 0.53 -0.75 4.13 3.91 3hbbD1 VAL 159 HB -0.24 0.02 -0.02 -0.04 2.12 1.83 3hbbD1 VAL 159 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.78 3hbbD1 VAL 159 HG23 -0.07 -0.04 -0.01 -0.04 0.95 0.79 3hbbD1 TYR 160 H -0.11 0.42 -0.07 -0.55 8.29 7.99 3hbbD1 TYR 160 HA 0.20 0.08 0.40 -0.75 4.56 4.48 3hbbD1 TYR 160 HB2 0.23 0.08 0.07 -0.04 3.06 3.39 3hbbD1 TYR 160 HB3 0.51 0.05 -0.07 -0.04 2.98 3.43 3hbbD1 TYR 160 HD2 0.10 -0.01 -0.14 -0.04 7.15 7.07 3hbbD1 TYR 160 HE2 -0.02 0.12 -0.11 -0.04 6.85 6.79 3hbbD1 ALA 161 H 0.22 0.52 -0.18 -0.55 8.40 8.42 3hbbD1 ALA 161 HA 0.14 0.06 0.34 -0.75 4.34 4.13 3hbbD1 ALA 161 HB3 0.10 0.02 0.08 -0.04 1.41 1.57 3hbbD1 GLU 162 H 0.10 0.26 -0.37 -0.55 8.60 8.05 3hbbD1 GLU 162 HA 0.07 0.09 0.51 -0.75 4.29 4.20 3hbbD1 GLU 162 HB2 0.03 0.03 0.18 -0.04 2.09 2.29 3hbbD1 GLU 162 HB3 0.03 0.06 0.16 -0.04 1.99 2.20 3hbbD1 GLU 162 HG2 0.02 0.06 -0.05 -0.04 2.34 2.32 3hbbD1 GLU 162 HG3 0.03 0.08 0.09 -0.04 2.34 2.49 3hbbD1 ALA 163 H 0.17 0.42 -0.12 -0.55 8.40 8.33 3hbbD1 ALA 163 HA 0.27 -0.01 0.37 -0.75 4.34 4.21 3hbbD1 ALA 163 HB3 0.43 0.01 0.05 -0.04 1.41 1.85 3hbbD1 LEU 164 H 0.18 0.33 -0.37 -0.55 8.37 7.96 3hbbD1 LEU 164 HA 0.17 0.15 0.56 -0.75 4.35 4.48 3hbbD1 LEU 164 HB2 0.08 0.02 0.05 -0.04 1.64 1.75 3hbbD1 LEU 164 HB3 0.02 -0.01 0.18 -0.04 1.64 1.80 3hbbD1 LEU 164 HG 0.17 -0.04 -0.14 -0.04 1.64 1.59 3hbbD1 LEU 164 HD13 -0.43 -0.02 -0.09 -0.04 0.93 0.36 3hbbD1 LEU 164 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.79 3hbbD1 ARG 165 H 0.11 0.34 -0.46 -0.55 8.46 7.89 3hbbD1 ARG 165 HA 0.04 0.20 0.67 -0.75 4.34 4.50 3hbbD1 ARG 165 HB2 0.04 -0.04 0.16 -0.04 1.90 2.03 3hbbD1 ARG 165 HB3 0.05 -0.00 -0.05 -0.04 1.80 1.76 3hbbD1 ARG 165 HG2 0.07 0.07 0.10 -0.04 1.67 1.86 3hbbD1 ARG 165 HG3 0.06 0.17 -0.17 -0.04 1.67 1.69 3hbbD1 ARG 165 HD2 0.04 0.00 0.02 -0.04 3.22 3.25 3hbbD1 ARG 165 HD3 0.04 -0.06 -0.00 -0.04 3.22 3.16 3hbbD1 PRO 166 HA 0.06 -0.05 0.43 -0.51 4.44 4.36 3hbbD1 PRO 166 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 3hbbD1 PRO 166 HB3 0.20 0.06 0.10 -0.04 2.02 2.35 3hbbD1 PRO 166 HG2 0.11 0.02 0.08 -0.04 2.03 2.21 3hbbD1 PRO 166 HG3 0.09 0.11 0.06 -0.04 2.03 2.25 3hbbD1 PRO 166 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 3hbbD1 PRO 166 HD3 -0.01 0.23 0.11 -0.04 3.65 3.93 3hbbD1 PRO 167 HA 0.20 0.06 0.37 -0.51 4.44 4.56 3hbbD1 PRO 167 HB2 0.10 0.08 -0.01 -0.04 2.28 2.41 3hbbD1 PRO 167 HB3 0.09 0.03 0.09 -0.04 2.02 2.19 3hbbD1 PRO 167 HG2 0.05 0.01 0.02 -0.04 2.03 2.08 3hbbD1 PRO 167 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 3hbbD1 PRO 167 HD2 0.05 0.08 0.42 -0.04 3.68 4.19 3hbbD1 PRO 167 HD3 0.06 0.08 0.09 -0.04 3.65 3.83 3hbbD1 CYS 168 H 0.09 0.31 -0.05 -0.55 8.50 8.31 3hbbD1 CYS 168 HA 0.17 0.07 0.25 -0.75 4.58 4.32 3hbbD1 CYS 168 HB2 0.13 0.40 0.14 -0.04 2.97 3.60 3hbbD1 CYS 168 HB3 0.20 -0.02 -0.03 -0.04 2.97 3.08 3hbbD1 VAL 169 H 0.07 0.36 -0.26 -0.55 8.24 7.85 3hbbD1 VAL 169 HA 0.20 0.20 0.35 -0.75 4.13 4.13 3hbbD1 VAL 169 HB 0.06 -0.02 -0.38 -0.04 2.12 1.74 3hbbD1 VAL 169 HG13 -0.35 -0.02 -0.37 -0.04 0.97 0.19 3hbbD1 VAL 169 HG23 0.22 0.04 -0.03 -0.04 0.95 1.14 3hbbD1 HIS 170 H 0.01 0.14 -0.51 -0.55 8.41 7.51 3hbbD1 HIS 170 HA 0.05 0.11 0.48 -0.75 4.63 4.52 3hbbD1 HIS 170 HB2 0.09 0.12 0.00 -0.04 3.26 3.43 3hbbD1 HIS 170 HB3 0.07 0.01 0.09 -0.04 3.20 3.32 3hbbD1 HIS 170 HD2 0.06 -0.06 0.02 -0.04 6.97 6.95 3hbbD1 HIS 170 HE1 0.01 0.29 0.08 -0.04 7.75 8.08 3hbbD1 LEU 171 H 0.22 0.51 -0.38 -0.55 8.37 8.18 3hbbD1 LEU 171 HA 0.19 0.19 0.80 -0.75 4.35 4.77 3hbbD1 LEU 171 HB2 0.36 0.10 0.06 -0.04 1.64 2.13 3hbbD1 LEU 171 HB3 0.25 -0.08 0.08 -0.04 1.64 1.85 3hbbD1 LEU 171 HG 0.08 -0.03 -0.32 -0.04 1.64 1.33 3hbbD1 LEU 171 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.72 3hbbD1 LEU 171 HD23 0.15 -0.05 -0.21 -0.04 0.89 0.73 3hbbD1 LEU 172 H 0.06 0.27 -0.23 -0.55 8.37 7.93 3hbbD1 LEU 172 HA -0.79 0.21 0.73 -0.75 4.35 3.74 3hbbD1 LEU 172 HB2 -0.16 0.00 0.06 -0.04 1.64 1.50 3hbbD1 LEU 172 HB3 0.22 0.15 0.19 -0.04 1.64 2.16 3hbbD1 LEU 172 HG 0.29 -0.05 -0.27 -0.04 1.64 1.57 3hbbD1 LEU 172 HD13 -0.40 -0.01 -0.04 -0.04 0.93 0.44 3hbbD1 LEU 172 HD23 0.12 -0.03 -0.13 -0.04 0.89 0.80 3hbbD1 GLN 173 H -0.18 0.57 0.47 -0.55 8.47 8.78 3hbbD1 GLN 173 HA 0.04 0.13 0.53 -0.75 4.36 4.30 3hbbD1 GLN 173 HB2 0.01 -0.06 0.03 -0.04 2.15 2.08 3hbbD1 GLN 173 HB3 0.04 -0.03 0.03 -0.04 2.02 2.02 3hbbD1 GLN 173 HG2 0.06 0.10 -0.15 -0.04 2.40 2.38 3hbbD1 GLN 173 HG3 0.07 -0.07 -0.05 -0.04 2.39 2.30 3hbbD1 GLN 173 HE21 0.10 0.22 -0.04 -0.04 6.97 7.21 3hbbD1 GLN 173 HE22 0.08 -0.11 -0.02 -0.04 7.69 7.60 3hbbD1 ALA 174 H 0.01 0.14 0.32 -0.55 8.40 8.32 3hbbD1 ALA 174 HA 0.09 0.28 0.78 -0.75 4.34 4.73 3hbbD1 ALA 174 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 3hbbD1 ILE 175 H -0.13 0.74 0.35 -0.55 8.25 8.66 3hbbD1 ILE 175 HA -0.04 0.21 0.97 -0.75 4.18 4.56 3hbbD1 ILE 175 HB -0.26 -0.08 0.13 -0.04 1.89 1.65 3hbbD1 ILE 175 HG12 -0.21 0.02 -0.07 -0.04 1.49 1.19 3hbbD1 ILE 175 HG13 -0.52 0.02 -0.35 -0.04 1.21 0.32 3hbbD1 ILE 175 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 3hbbD1 ILE 175 HD13 -0.95 -0.01 -0.13 -0.04 0.88 -0.25 3hbbD1 TYR 176 H 0.20 0.81 0.31 -0.55 8.29 9.06 3hbbD1 TYR 176 HA 0.13 0.24 1.07 -0.75 4.56 5.25 3hbbD1 TYR 176 HB2 0.17 -0.00 0.30 -0.04 3.06 3.49 3hbbD1 TYR 176 HB3 0.40 -0.04 0.07 -0.04 2.98 3.37 3hbbD1 TYR 176 HD2 0.24 0.04 -0.05 -0.04 7.15 7.34 3hbbD1 TYR 176 HE2 0.14 -0.00 -0.07 -0.04 6.85 6.88 3hbbD1 ARG 177 H 0.08 0.65 0.26 -0.55 8.46 8.89 3hbbD1 ARG 177 HA -0.00 0.29 1.00 -0.75 4.34 4.87 3hbbD1 ARG 177 HB2 -0.01 -0.04 -0.13 -0.04 1.90 1.67 3hbbD1 ARG 177 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.76 3hbbD1 ARG 177 HG2 -0.09 -0.00 -0.39 -0.04 1.67 1.14 3hbbD1 ARG 177 HG3 -0.08 0.01 -0.15 -0.04 1.67 1.40 3hbbD1 ARG 177 HD2 0.02 0.01 -0.15 -0.04 3.22 3.06 3hbbD1 ARG 177 HD3 0.13 -0.02 -0.15 -0.04 3.22 3.13 3hbbD1 THR 178 H -0.03 0.70 0.47 -0.55 8.28 8.88 3hbbD1 THR 178 HA -0.16 0.25 1.04 -0.75 4.39 4.76 3hbbD1 THR 178 HB -0.05 -0.10 0.23 -0.04 4.32 4.36 3hbbD1 THR 178 HG23 -0.26 -0.03 -0.12 -0.04 1.22 0.77 3hbbD1 THR 179 H -0.61 0.65 0.30 -0.55 8.28 8.07 3hbbD1 THR 179 HA -0.40 0.31 1.03 -0.75 4.39 4.57 3hbbD1 THR 179 HB -1.59 -0.08 0.06 -0.04 4.32 2.67 3hbbD1 THR 179 HG23 -0.26 0.01 -0.30 -0.04 1.22 0.62 3hbbD1 ILE 180 H -0.57 0.89 0.37 -0.55 8.25 8.40 3hbbD1 ILE 180 HA -0.34 0.15 0.91 -0.75 4.18 4.14 3hbbD1 ILE 180 HB -1.26 -0.03 0.08 -0.04 1.89 0.64 3hbbD1 ILE 180 HG12 -0.82 0.09 -0.11 -0.04 1.49 0.61 3hbbD1 ILE 180 HG13 -1.54 -0.04 -0.11 -0.04 1.21 -0.53 3hbbD1 ILE 180 HG23 -0.46 -0.02 -0.17 -0.04 0.93 0.24 3hbbD1 ILE 180 HD13 -0.37 0.01 -0.18 -0.04 0.88 0.29 3hbbD1 ARG 181 H -0.16 0.64 0.15 -0.55 8.46 8.53 3hbbD1 ARG 181 HA -0.12 0.04 0.61 -0.75 4.34 4.11 3hbbD1 ARG 181 HB2 -0.05 0.02 0.19 -0.04 1.90 2.01 3hbbD1 ARG 181 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.84 3hbbD1 ARG 181 HG2 0.01 0.00 -0.13 -0.04 1.67 1.52 3hbbD1 ARG 181 HG3 0.00 0.02 -0.22 -0.04 1.67 1.44 3hbbD1 ARG 181 HD2 0.09 0.02 -0.07 -0.04 3.22 3.22 3hbbD1 ARG 181 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3hbbD1 ALA 182 H -0.19 0.54 0.29 -0.55 8.40 8.50 3hbbD1 ALA 182 HA -0.04 0.14 0.49 -0.75 4.34 4.18 3hbbD1 ALA 182 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 3hbbD1 SER 183 H 0.01 0.34 0.20 -0.55 8.46 8.47 3hbbD1 SER 183 HA 0.02 0.06 0.71 -0.75 4.49 4.53 3hbbD1 SER 183 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 3hbbD1 SER 183 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 3hbbD1 GLU 184 H 0.06 0.29 0.18 -0.55 8.60 8.59 3hbbD1 GLU 184 HA 0.05 0.11 0.39 -0.75 4.29 4.08 3hbbD1 GLU 184 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 3hbbD1 GLU 184 HB3 0.06 0.28 0.07 -0.04 1.99 2.36 3hbbD1 GLU 184 HG2 0.07 -0.23 -0.18 -0.04 2.34 1.97 3hbbD1 GLU 184 HG3 0.06 0.12 -0.09 -0.04 2.34 2.38 3hbbD1 SER 185 H 0.05 0.22 0.13 -0.55 8.46 8.31 3hbbD1 SER 185 HA 0.10 0.18 0.63 -0.75 4.49 4.64 3hbbD1 SER 185 HB2 0.05 0.07 0.17 -0.04 3.95 4.19 3hbbD1 SER 185 HB3 0.05 0.03 0.12 -0.04 3.93 4.10 3hbbD1 SER 186 H 0.06 -0.05 -0.71 -0.55 8.46 7.21 3hbbD1 SER 186 HA 0.04 0.17 0.50 -0.75 4.49 4.44 3hbbD1 SER 186 HB2 0.02 0.01 0.01 -0.04 3.95 3.95 3hbbD1 SER 186 HB3 0.03 -0.03 -0.06 -0.04 3.93 3.84 3hbbD1 CYS 187 H 0.10 0.23 -0.42 -0.55 8.50 7.86 3hbbD1 CYS 187 HA 0.05 0.08 0.75 -0.75 4.58 4.71 3hbbD1 CYS 187 HB2 0.06 0.07 0.10 -0.04 2.97 3.15 3hbbD1 CYS 187 HB3 -0.05 0.05 -0.05 -0.04 2.97 2.88 3hbbD1 SER 188 H 0.10 0.17 0.26 -0.55 8.46 8.45 3hbbD1 SER 188 HA 0.18 0.19 0.78 -0.75 4.49 4.89 3hbbD1 SER 188 HB2 0.07 -0.01 0.01 -0.04 3.95 3.98 3hbbD1 SER 188 HB3 0.07 0.05 0.04 -0.04 3.93 4.04 3hbbD1 VAL 189 H 0.15 0.24 0.25 -0.55 8.24 8.33 3hbbD1 VAL 189 HA 0.23 0.15 0.58 -0.75 4.13 4.34 3hbbD1 VAL 189 HB 0.14 -0.08 0.04 -0.04 2.12 2.17 3hbbD1 VAL 189 HG13 0.15 0.00 0.07 -0.04 0.97 1.15 3hbbD1 VAL 189 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 3hbbD1 PHE 190 H 0.34 0.21 0.22 -0.55 8.34 8.55 3hbbD1 PHE 190 HA 0.12 0.11 0.93 -0.75 4.62 5.03 3hbbD1 PHE 190 HB2 0.05 -0.02 0.01 -0.04 3.15 3.15 3hbbD1 PHE 190 HB3 0.05 0.07 -0.17 -0.04 3.06 2.97 3hbbD1 PHE 190 HD2 0.05 -0.08 -0.61 -0.04 7.28 6.60 3hbbD1 PHE 190 HE2 0.04 0.21 -0.14 -0.04 7.38 7.45 3hbbD1 PHE 190 HZ 0.04 -0.05 -0.02 -0.04 7.32 7.26 3hbbD1 PHE 191 H 0.15 0.86 0.23 -0.55 8.34 9.03 3hbbD1 PHE 191 HA 0.04 0.11 0.83 -0.75 4.62 4.85 3hbbD1 PHE 191 HB2 -0.08 -0.09 -0.12 -0.04 3.15 2.81 3hbbD1 PHE 191 HB3 -0.11 0.08 0.06 -0.04 3.06 3.05 3hbbD1 PHE 191 HD2 -0.15 -0.03 -0.16 -0.04 7.28 6.89 3hbbD1 PHE 191 HE2 -0.17 0.01 -0.18 -0.04 7.38 7.00 3hbbD1 PHE 191 HZ -0.25 0.04 -0.18 -0.04 7.32 6.90 3hbbD1 ARG 192 H -0.42 0.25 0.02 -0.55 8.46 7.76 3hbbD1 ARG 192 HA -0.22 0.16 0.87 -0.75 4.34 4.39 3hbbD1 ARG 192 HB2 -0.09 -0.02 -0.04 -0.04 1.90 1.71 3hbbD1 ARG 192 HB3 -0.08 0.06 -0.13 -0.04 1.80 1.61 3hbbD1 ARG 192 HG2 0.03 0.10 -0.15 -0.04 1.67 1.61 3hbbD1 ARG 192 HG3 0.09 -0.12 -0.46 -0.04 1.67 1.14 3hbbD1 ARG 192 HD2 0.03 -0.03 -0.11 -0.04 3.22 3.07 3hbbD1 ARG 192 HD3 0.03 0.01 -0.09 -0.04 3.22 3.13 3hbbD1 VAL 193 H -0.27 0.13 0.02 -0.55 8.24 7.58 3hbbD1 VAL 193 HA -0.41 0.18 0.59 -0.75 4.13 3.74 3hbbD1 VAL 193 HB -0.18 -0.05 0.01 -0.04 2.12 1.87 3hbbD1 VAL 193 HG13 -0.58 0.05 -0.14 -0.04 0.97 0.26 3hbbD1 VAL 193 HG23 -0.27 -0.00 -0.10 -0.04 0.95 0.53 3hbbD1 PRO 194 HA 0.01 -0.05 0.35 -0.51 4.44 4.24 3hbbD1 PRO 194 HB2 0.17 0.03 -0.13 -0.04 2.28 2.31 3hbbD1 PRO 194 HB3 0.06 -0.18 -0.27 -0.04 2.02 1.59 3hbbD1 PRO 194 HG2 0.13 0.24 -0.03 -0.04 2.03 2.33 3hbbD1 PRO 194 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 3hbbD1 PRO 194 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 3hbbD1 PRO 194 HD3 -0.16 0.25 0.29 -0.04 3.65 3.98 3hbbD1 GLU 195 H 0.04 0.03 0.12 -0.55 8.60 8.24 3hbbD1 GLU 195 HA 0.09 0.14 0.52 -0.75 4.29 4.28 3hbbD1 GLU 195 HB2 0.03 -0.06 0.11 -0.04 2.09 2.12 3hbbD1 GLU 195 HB3 0.04 0.09 -0.02 -0.04 1.99 2.05 3hbbD1 GLU 195 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 3hbbD1 GLU 195 HG3 0.03 0.08 -0.02 -0.04 2.34 2.39 3hbbD1 SER 196 H 0.07 0.12 0.15 -0.55 8.46 8.25 3hbbD1 SER 196 HA 0.04 0.12 0.44 -0.75 4.49 4.33 3hbbD1 SER 196 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 3hbbD1 SER 196 HB3 0.03 -0.02 0.12 -0.04 3.93 4.01 3hbbD1 GLY 197 H 0.01 0.25 0.15 -0.55 8.43 8.30 3hbbD1 GLY 197 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 3hbbD1 GLY 197 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 3hbbD1 THR 198 H 0.03 0.33 -0.15 -0.55 8.28 7.94 3hbbD1 THR 198 HA 0.02 0.21 0.86 -0.75 4.39 4.72 3hbbD1 THR 198 HB 0.02 -0.15 0.13 -0.04 4.32 4.28 3hbbD1 THR 198 HG23 0.02 0.05 -0.15 -0.04 1.22 1.10 3hbbD1 GLU 199 H 0.02 0.16 0.15 -0.55 8.60 8.38 3hbbD1 GLU 199 HA 0.03 0.13 0.46 -0.75 4.29 4.15 3hbbD1 GLU 199 HB2 0.02 -0.04 0.14 -0.04 2.09 2.18 3hbbD1 GLU 199 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 3hbbD1 GLU 199 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 3hbbD1 GLU 199 HG3 0.01 -0.01 0.10 -0.04 2.34 2.41 3hbbD1 ALA 200 H 0.03 0.06 -0.04 -0.55 8.40 7.90 3hbbD1 ALA 200 HA 0.03 0.12 0.39 -0.75 4.34 4.12 3hbbD1 ALA 200 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3hbbD1 ALA 201 H 0.05 0.08 -0.74 -0.55 8.40 7.24 3hbbD1 ALA 201 HA 0.13 0.14 0.36 -0.75 4.34 4.22 3hbbD1 ALA 201 HB3 0.06 0.11 -0.03 -0.04 1.41 1.51 3hbbD1 ALA 202 H 0.04 0.45 -0.40 -0.55 8.40 7.95 3hbbD1 ALA 202 HA 0.06 0.02 0.31 -0.75 4.34 3.98 3hbbD1 ALA 202 HB3 0.05 0.03 0.01 -0.04 1.41 1.45 3hbbD1 GLY 203 H 0.03 0.09 -0.39 -0.55 8.43 7.60 3hbbD1 GLY 203 HA2 0.00 -0.07 0.25 -0.51 4.01 3.68 3hbbD1 GLY 203 HA3 0.03 0.12 0.50 -0.51 4.01 4.15 3hbbD1 ILE 204 H -0.04 0.66 -0.39 -0.55 8.25 7.93 3hbbD1 ILE 204 HA -0.22 0.05 0.51 -0.75 4.18 3.77 3hbbD1 ILE 204 HB -0.23 0.12 0.06 -0.04 1.89 1.80 3hbbD1 ILE 204 HG12 -0.22 0.01 -0.03 -0.04 1.49 1.20 3hbbD1 ILE 204 HG13 -0.05 -0.02 -0.10 -0.04 1.21 1.00 3hbbD1 ILE 204 HG23 -1.25 -0.03 -0.14 -0.04 0.93 -0.52 3hbbD1 ILE 204 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.59 3hbbD1 GLU 205 H -0.32 0.20 0.14 -0.55 8.60 8.07 3hbbD1 GLU 205 HA -0.09 0.11 0.81 -0.75 4.29 4.36 3hbbD1 GLU 205 HB2 -0.10 -0.04 0.21 -0.04 2.09 2.12 3hbbD1 GLU 205 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 3hbbD1 GLU 205 HG2 -0.04 -0.09 -0.06 -0.04 2.34 2.11 3hbbD1 GLU 205 HG3 -0.09 0.14 -0.24 -0.04 2.34 2.11 3hbbD1 TRP 206 H 0.09 0.20 -0.03 -0.55 7.97 7.68 3hbbD1 TRP 206 HA -0.01 0.19 0.58 -0.75 4.62 4.62 3hbbD1 TRP 206 HB2 -0.01 -0.02 0.05 -0.04 3.23 3.21 3hbbD1 TRP 206 HB3 -0.01 0.02 -0.08 -0.04 3.23 3.12 3hbbD1 TRP 206 HD1 -0.02 0.21 -0.06 -0.04 7.22 7.30 3hbbD1 TRP 206 HE1 -0.02 0.06 -0.06 -0.04 10.20 10.13 3hbbD1 TRP 206 HE3 -0.02 0.01 -0.53 -0.04 7.59 7.00 3hbbD1 TRP 206 HZ2 -0.02 0.06 -0.07 -0.04 7.44 7.37 3hbbD1 TRP 206 HZ3 -0.05 0.06 -0.36 -0.04 7.13 6.74 3hbbD1 TRP 206 HH2 -0.06 0.14 -0.22 -0.04 7.19 7.00 3hbbD1 GLN 207 H 0.14 0.77 0.47 -0.55 8.47 9.31 3hbbD1 GLN 207 HA 0.08 0.08 0.84 -0.75 4.36 4.61 3hbbD1 GLN 207 HB2 0.06 0.03 -0.00 -0.04 2.15 2.20 3hbbD1 GLN 207 HB3 0.05 0.05 0.02 -0.04 2.02 2.10 3hbbD1 GLN 207 HG2 -0.01 0.08 0.06 -0.04 2.40 2.48 3hbbD1 GLN 207 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 3hbbD1 GLN 207 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.79 3hbbD1 GLN 207 HE22 0.01 0.03 -0.49 -0.04 7.69 7.20 3hbbD1 ARG 208 H 0.07 0.14 0.12 -0.55 8.46 8.24 3hbbD1 ARG 208 HA 0.07 0.13 0.89 -0.75 4.34 4.68 3hbbD1 ARG 208 HB2 0.05 -0.03 0.05 -0.04 1.90 1.93 3hbbD1 ARG 208 HB3 0.04 -0.01 0.13 -0.04 1.80 1.92 3hbbD1 ARG 208 HG2 0.04 0.00 -0.46 -0.04 1.67 1.22 3hbbD1 ARG 208 HG3 0.05 0.07 -0.07 -0.04 1.67 1.67 3hbbD1 ARG 208 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 3hbbD1 ARG 208 HD3 0.02 -0.03 -0.19 -0.04 3.22 2.98 3hbbD1 GLU 209 H 0.06 0.57 0.37 -0.55 8.60 9.06 3hbbD1 GLU 209 HA 0.08 0.11 0.77 -0.75 4.29 4.50 3hbbD1 GLU 209 HB2 0.07 -0.01 0.02 -0.04 2.09 2.13 3hbbD1 GLU 209 HB3 0.06 -0.05 0.10 -0.04 1.99 2.06 3hbbD1 GLU 209 HG2 0.15 -0.03 0.00 -0.04 2.34 2.42 3hbbD1 GLU 209 HG3 0.17 0.05 0.03 -0.04 2.34 2.55 3hbbD1 THR 210 H 0.06 0.31 0.31 -0.55 8.28 8.41 3hbbD1 THR 210 HA 0.06 0.22 0.81 -0.75 4.39 4.72 3hbbD1 THR 210 HB 0.09 0.02 0.00 -0.04 4.32 4.38 3hbbD1 THR 210 HG23 0.10 0.01 -0.18 -0.04 1.22 1.11 3hbbD1 ILE 211 H 0.05 0.31 0.20 -0.55 8.25 8.26 3hbbD1 ILE 211 HA 0.09 0.24 0.82 -0.75 4.18 4.58 3hbbD1 ILE 211 HB 0.03 0.00 0.01 -0.04 1.89 1.89 3hbbD1 ILE 211 HG12 -0.10 0.15 -0.08 -0.04 1.49 1.42 3hbbD1 ILE 211 HG13 0.05 0.03 0.14 -0.04 1.21 1.39 3hbbD1 ILE 211 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 3hbbD1 ILE 211 HD13 -0.18 -0.03 -0.03 -0.04 0.88 0.60 3hbbD1 SER 212 H 0.12 0.50 0.31 -0.55 8.46 8.84 3hbbD1 SER 212 HA 0.06 0.11 0.78 -0.75 4.49 4.69 3hbbD1 SER 212 HB2 0.13 0.01 0.18 -0.04 3.95 4.23 3hbbD1 SER 212 HB3 0.23 0.00 0.15 -0.04 3.93 4.28 3hbbD1 GLU 213 H -0.01 0.08 0.17 -0.55 8.60 8.30 3hbbD1 GLU 213 HA -0.09 0.11 0.67 -0.75 4.29 4.23 3hbbD1 GLU 213 HB2 -0.07 0.03 0.11 -0.04 2.09 2.13 3hbbD1 GLU 213 HB3 -0.04 0.02 0.12 -0.04 1.99 2.05 3hbbD1 GLU 213 HG2 -0.01 -0.05 0.12 -0.04 2.34 2.36 3hbbD1 GLU 213 HG3 -0.05 0.03 -0.10 -0.04 2.34 2.18 3hbbD1 GLU 214 H -0.13 0.08 0.15 -0.55 8.60 8.16 3hbbD1 GLU 214 HA -0.15 0.15 0.57 -0.75 4.29 4.11 3hbbD1 GLU 214 HB2 -0.14 -0.01 0.15 -0.04 2.09 2.05 3hbbD1 GLU 214 HB3 -0.11 -0.03 0.14 -0.04 1.99 1.95 3hbbD1 GLU 214 HG2 -0.11 0.04 -0.04 -0.04 2.34 2.19 3hbbD1 GLU 214 HG3 -0.05 0.02 0.04 -0.04 2.34 2.31 3hbbD1 LEU 215 H -0.50 0.66 0.49 -0.55 8.37 8.48 3hbbD1 LEU 215 HA -0.21 0.13 0.85 -0.75 4.35 4.37 3hbbD1 LEU 215 HB2 -1.41 -0.05 0.00 -0.04 1.64 0.14 3hbbD1 LEU 215 HB3 -0.29 -0.02 0.08 -0.04 1.64 1.37 3hbbD1 LEU 215 HG -0.25 0.25 -0.14 -0.04 1.64 1.46 3hbbD1 LEU 215 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.70 3hbbD1 LEU 215 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 3hbbD1 THR 216 H -0.09 0.17 0.16 -0.55 8.28 7.96 3hbbD1 THR 216 HA -0.01 0.29 0.92 -0.75 4.39 4.84 3hbbD1 THR 216 HB 0.01 -0.05 0.01 -0.04 4.32 4.24 3hbbD1 THR 216 HG23 0.01 0.05 -0.20 -0.04 1.22 1.04 3hbbD1 SER 217 H 0.14 0.93 0.17 -0.55 8.46 9.16 3hbbD1 SER 217 HA 0.21 0.08 0.63 -0.75 4.49 4.66 3hbbD1 SER 217 HB2 0.01 0.04 -0.03 -0.04 3.95 3.92 3hbbD1 SER 217 HB3 0.06 -0.03 0.15 -0.04 3.93 4.06 3hbbD1 ALA 218 H 0.07 0.22 0.12 -0.55 8.40 8.26 3hbbD1 ALA 218 HA 0.03 0.07 0.71 -0.75 4.34 4.39 3hbbD1 ALA 218 HB3 0.03 0.04 0.18 -0.04 1.41 1.61 3hbbD1 ASN 219 H 0.02 0.31 -0.09 -0.55 8.53 8.22 3hbbD1 ASN 219 HA 0.01 0.29 0.90 -0.75 4.76 5.20 3hbbD1 ASN 219 HB2 0.01 0.12 0.25 -0.04 2.88 3.23 3hbbD1 ASN 219 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.71 3hbbD1 ASN 219 HD21 0.02 -0.08 0.01 -0.04 7.03 6.93 3hbbD1 ASN 219 HD22 0.02 0.58 0.17 -0.04 7.74 8.46 3hbbD1 GLY 220 H 0.01 0.10 0.05 -0.55 8.43 8.04 3hbbD1 GLY 220 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 3hbbD1 GLY 220 HA3 0.01 0.20 0.56 -0.51 4.01 4.27 3hbbD1 ASN 221 H 0.02 -0.02 -0.45 -0.55 8.53 7.53 3hbbD1 ASN 221 HA 0.01 0.26 0.82 -0.75 4.76 5.10 3hbbD1 ASN 221 HB2 0.02 -0.07 0.03 -0.04 2.88 2.82 3hbbD1 ASN 221 HB3 0.02 0.02 0.11 -0.04 2.79 2.90 3hbbD1 ASN 221 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 3hbbD1 ASN 221 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 3hbbD1 GLU 222 H 0.02 -0.05 -0.02 -0.55 8.60 8.00 3hbbD1 GLU 222 HA 0.02 0.08 0.31 -0.75 4.29 3.94 3hbbD1 GLU 222 HB2 0.01 0.18 -0.07 -0.04 2.09 2.17 3hbbD1 GLU 222 HB3 0.00 -0.00 0.16 -0.04 1.99 2.11 3hbbD1 GLU 222 HG2 0.01 0.00 -0.02 -0.04 2.34 2.28 3hbbD1 GLU 222 HG3 0.01 -0.09 -0.21 -0.04 2.34 2.01 3hbbD1 THR 223 H 0.02 -0.08 -0.20 -0.55 8.28 7.47 3hbbD1 THR 223 HA 0.00 0.14 0.38 -0.75 4.39 4.15 3hbbD1 THR 223 HB 0.02 -0.12 0.04 -0.04 4.32 4.22 3hbbD1 THR 223 HG23 -0.05 0.10 -0.07 -0.04 1.22 1.16 3hbbD1 LYS 224 H -0.01 0.17 0.30 -0.55 8.42 8.32 3hbbD1 LYS 224 HA -0.04 0.34 0.97 -0.75 4.32 4.83 3hbbD1 LYS 224 HB2 -0.03 -0.08 0.15 -0.04 1.87 1.87 3hbbD1 LYS 224 HB3 -0.06 0.04 0.15 -0.04 1.79 1.88 3hbbD1 LYS 224 HG2 -0.02 0.01 0.17 -0.04 1.46 1.58 3hbbD1 LYS 224 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 3hbbD1 LYS 224 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.54 3hbbD1 LYS 224 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 3hbbD1 LYS 224 HE2 -0.02 0.00 0.03 -0.04 2.99 2.97 3hbbD1 LYS 224 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 3hbbD1 TYR 225 H -0.30 0.64 0.42 -0.55 8.29 8.49 3hbbD1 TYR 225 HA -0.27 0.17 0.62 -0.75 4.56 4.33 3hbbD1 TYR 225 HB2 -0.42 0.08 0.12 -0.04 3.06 2.80 3hbbD1 TYR 225 HB3 -0.26 -0.01 -0.13 -0.04 2.98 2.54 3hbbD1 TYR 225 HD2 -0.51 0.07 -0.34 -0.04 7.15 6.32 3hbbD1 TYR 225 HE2 -0.22 0.04 -0.45 -0.04 6.85 6.18 3hbbD1 TYR 226 H -0.53 0.51 0.37 -0.55 8.29 8.08 3hbbD1 TYR 226 HA -0.58 0.10 0.47 -0.75 4.56 3.80 3hbbD1 TYR 226 HB2 -0.18 0.09 0.05 -0.04 3.06 2.97 3hbbD1 TYR 226 HB3 -0.25 0.05 -0.08 -0.04 2.98 2.66 3hbbD1 TYR 226 HD2 -0.13 0.02 -0.31 -0.04 7.15 6.68 3hbbD1 TYR 226 HE2 -0.09 -0.00 -0.13 -0.04 6.85 6.59 3hbbD1 PHE 227 H -0.02 0.15 0.22 -0.55 8.34 8.13 3hbbD1 PHE 227 HA -0.18 0.31 1.11 -0.75 4.62 5.11 3hbbD1 PHE 227 HB2 -0.11 -0.04 0.03 -0.04 3.15 2.99 3hbbD1 PHE 227 HB3 -0.38 0.10 -0.01 -0.04 3.06 2.73 3hbbD1 PHE 227 HD2 -0.36 0.05 -0.04 -0.04 7.28 6.89 3hbbD1 PHE 227 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.20 3hbbD1 PHE 227 HZ 0.09 0.02 -0.21 -0.04 7.32 7.18 3hbbD1 GLU 228 H 0.10 0.70 0.39 -0.55 8.60 9.24 3hbbD1 GLU 228 HA 0.12 0.24 0.91 -0.75 4.29 4.81 3hbbD1 GLU 228 HB2 0.07 -0.04 0.08 -0.04 2.09 2.16 3hbbD1 GLU 228 HB3 0.06 0.03 -0.04 -0.04 1.99 2.00 3hbbD1 GLU 228 HG2 0.11 0.08 0.14 -0.04 2.34 2.62 3hbbD1 GLU 228 HG3 0.26 -0.06 -0.28 -0.04 2.34 2.21 3hbbD1 LYS 229 H 0.07 0.44 0.30 -0.55 8.42 8.67 3hbbD1 LYS 229 HA -0.13 0.39 1.19 -0.75 4.32 5.02 3hbbD1 LYS 229 HB2 0.10 -0.03 0.06 -0.04 1.87 1.96 3hbbD1 LYS 229 HB3 0.04 -0.14 0.23 -0.04 1.79 1.87 3hbbD1 LYS 229 HG2 -0.20 0.08 -0.12 -0.04 1.46 1.18 3hbbD1 LYS 229 HG3 -0.70 0.02 0.03 -0.04 1.46 0.77 3hbbD1 LYS 229 HD2 0.13 -0.02 -0.03 -0.04 1.69 1.73 3hbbD1 LYS 229 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.57 3hbbD1 LYS 229 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.87 3hbbD1 LYS 229 HE3 -0.09 0.00 -0.04 -0.04 2.99 2.82 3hbbD1 LEU 230 H -0.11 0.71 0.40 -0.55 8.37 8.81 3hbbD1 LEU 230 HA 0.08 0.20 1.16 -0.75 4.35 5.03 3hbbD1 LEU 230 HB2 -0.13 -0.08 0.10 -0.04 1.64 1.48 3hbbD1 LEU 230 HB3 0.12 0.07 0.01 -0.04 1.64 1.80 3hbbD1 LEU 230 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 3hbbD1 LEU 230 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.63 3hbbD1 LEU 230 HD23 0.04 0.00 -0.21 -0.04 0.89 0.69 3hbbD1 ILE 231 H 0.21 0.66 0.37 -0.55 8.25 8.94 3hbbD1 ILE 231 HA 0.29 0.26 0.91 -0.75 4.18 4.90 3hbbD1 ILE 231 HB 0.04 0.11 0.14 -0.04 1.89 2.15 3hbbD1 ILE 231 HG12 0.08 -0.11 -0.09 -0.04 1.49 1.33 3hbbD1 ILE 231 HG13 0.06 -0.09 -0.14 -0.04 1.21 1.00 3hbbD1 ILE 231 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 3hbbD1 ILE 231 HD13 0.06 0.03 -0.13 -0.04 0.88 0.80 3hbbD1 PRO 232 HA -0.68 -0.01 0.59 -0.51 4.44 3.83 3hbbD1 PRO 232 HB2 -0.45 0.01 -0.01 -0.04 2.28 1.79 3hbbD1 PRO 232 HB3 -1.21 0.04 0.04 -0.04 2.02 0.85 3hbbD1 PRO 232 HG2 -0.16 -0.07 0.17 -0.04 2.03 1.93 3hbbD1 PRO 232 HG3 -0.15 0.37 0.18 -0.04 2.03 2.39 3hbbD1 PRO 232 HD2 0.00 0.06 0.34 -0.04 3.68 4.04 3hbbD1 PRO 232 HD3 0.24 0.19 0.11 -0.04 3.65 4.15 3hbbD1 ARG 233 H -0.25 0.56 0.31 -0.55 8.46 8.52 3hbbD1 ARG 233 HA -0.08 0.04 0.28 -0.75 4.34 3.82 3hbbD1 ARG 233 HB2 -0.07 0.12 0.18 -0.04 1.90 2.08 3hbbD1 ARG 233 HB3 -0.12 -0.11 0.25 -0.04 1.80 1.77 3hbbD1 ARG 233 HG2 -0.07 -0.13 -0.20 -0.04 1.67 1.22 3hbbD1 ARG 233 HG3 -0.05 0.00 -0.09 -0.04 1.67 1.49 3hbbD1 ARG 233 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.18 3hbbD1 ARG 233 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 3hbbD1 ASN 234 H -0.09 0.25 0.06 -0.55 8.53 8.21 3hbbD1 ASN 234 HA -0.18 0.17 0.82 -0.75 4.76 4.81 3hbbD1 ASN 234 HB2 -0.23 0.24 -0.25 -0.04 2.88 2.61 3hbbD1 ASN 234 HB3 -0.16 -0.06 0.05 -0.04 2.79 2.57 3hbbD1 ASN 234 HD21 -2.25 -0.09 0.03 -0.04 7.03 4.68 3hbbD1 ASN 234 HD22 -0.56 0.83 0.06 -0.04 7.74 8.03 3hbbD1 ARG 235 H -0.09 0.39 0.02 -0.55 8.46 8.23 3hbbD1 ARG 235 HA -0.03 0.07 0.36 -0.75 4.34 3.98 3hbbD1 ARG 235 HB2 -0.05 0.02 0.10 -0.04 1.90 1.93 3hbbD1 ARG 235 HB3 -0.04 0.00 0.03 -0.04 1.80 1.76 3hbbD1 ARG 235 HG2 -0.06 -0.02 -0.05 -0.04 1.67 1.50 3hbbD1 ARG 235 HG3 -0.06 0.09 0.04 -0.04 1.67 1.71 3hbbD1 ARG 235 HD2 -0.04 0.00 0.00 -0.04 3.22 3.15 3hbbD1 ARG 235 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 3hbbD1 GLU 236 H -0.04 0.15 -0.13 -0.55 8.60 8.04 3hbbD1 GLU 236 HA -0.03 0.09 0.50 -0.75 4.29 4.09 3hbbD1 GLU 236 HB2 0.19 0.01 0.14 -0.04 2.09 2.38 3hbbD1 GLU 236 HB3 0.58 0.05 0.06 -0.04 1.99 2.64 3hbbD1 GLU 236 HG2 -0.09 0.32 0.23 -0.04 2.34 2.76 3hbbD1 GLU 236 HG3 0.01 -0.06 0.10 -0.04 2.34 2.34 3hbbD1 GLU 237 H 0.01 0.21 -0.15 -0.55 8.60 8.12 3hbbD1 GLU 237 HA 0.38 0.04 0.53 -0.75 4.29 4.49 3hbbD1 GLU 237 HB2 0.17 0.03 0.09 -0.04 2.09 2.34 3hbbD1 GLU 237 HB3 0.01 0.17 0.12 -0.04 1.99 2.24 3hbbD1 GLU 237 HG2 0.16 0.10 -0.05 -0.04 2.34 2.52 3hbbD1 GLU 237 HG3 0.27 -0.07 0.14 -0.04 2.34 2.64 3hbbD1 GLU 238 H 0.05 0.35 -0.23 -0.55 8.60 8.22 3hbbD1 GLU 238 HA 0.07 0.05 0.53 -0.75 4.29 4.17 3hbbD1 GLU 238 HB2 0.00 0.07 0.18 -0.04 2.09 2.29 3hbbD1 GLU 238 HB3 0.01 -0.03 0.03 -0.04 1.99 1.95 3hbbD1 GLU 238 HG2 0.02 0.04 0.05 -0.04 2.34 2.40 3hbbD1 GLU 238 HG3 0.00 0.16 0.01 -0.04 2.34 2.47 3hbbD1 GLN 239 H 0.05 0.55 -0.13 -0.55 8.47 8.40 3hbbD1 GLN 239 HA 0.00 0.01 0.47 -0.75 4.36 4.09 3hbbD1 GLN 239 HB2 0.05 0.37 0.28 -0.04 2.15 2.81 3hbbD1 GLN 239 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.92 3hbbD1 GLN 239 HG2 -0.06 -0.04 0.13 -0.04 2.40 2.38 3hbbD1 GLN 239 HG3 -0.06 0.13 0.15 -0.04 2.39 2.57 3hbbD1 GLN 239 HE21 -0.72 0.24 0.34 -0.04 6.97 6.78 3hbbD1 GLN 239 HE22 -0.34 0.12 0.31 -0.04 7.69 7.74 3hbbD1 TYR 240 H 0.29 0.31 -0.16 -0.55 8.29 8.18 3hbbD1 TYR 240 HA 0.07 -0.03 0.39 -0.75 4.56 4.23 3hbbD1 TYR 240 HB2 0.22 -0.03 0.08 -0.04 3.06 3.29 3hbbD1 TYR 240 HB3 0.18 0.19 0.21 -0.04 2.98 3.52 3hbbD1 TYR 240 HD2 0.09 0.02 -0.04 -0.04 7.15 7.18 3hbbD1 TYR 240 HE2 0.06 0.00 -0.03 -0.04 6.85 6.85 3hbbD1 LEU 241 H 0.20 0.63 0.03 -0.55 8.37 8.68 3hbbD1 LEU 241 HA -0.20 -0.04 0.39 -0.75 4.35 3.74 3hbbD1 LEU 241 HB2 0.05 0.03 0.19 -0.04 1.64 1.87 3hbbD1 LEU 241 HB3 -0.00 0.04 0.04 -0.04 1.64 1.68 3hbbD1 LEU 241 HG 0.22 0.03 0.05 -0.04 1.64 1.90 3hbbD1 LEU 241 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 3hbbD1 LEU 241 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.88 3hbbD1 SER 242 H -0.01 0.78 -0.19 -0.55 8.46 8.49 3hbbD1 SER 242 HA -0.04 -0.00 0.45 -0.75 4.49 4.14 3hbbD1 SER 242 HB2 -0.02 0.23 0.21 -0.04 3.95 4.33 3hbbD1 SER 242 HB3 -0.03 -0.10 -0.00 -0.04 3.93 3.76 3hbbD1 LEU 243 H -0.08 0.50 -0.16 -0.55 8.37 8.09 3hbbD1 LEU 243 HA -0.06 0.01 0.35 -0.75 4.35 3.90 3hbbD1 LEU 243 HB2 -0.05 0.13 0.11 -0.04 1.64 1.79 3hbbD1 LEU 243 HB3 -0.12 0.06 0.11 -0.04 1.64 1.65 3hbbD1 LEU 243 HG -0.07 -0.07 -0.16 -0.04 1.64 1.30 3hbbD1 LEU 243 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 3hbbD1 LEU 243 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 3hbbD1 VAL 244 H -0.25 0.57 -0.08 -0.55 8.24 7.92 3hbbD1 VAL 244 HA -0.13 -0.07 0.36 -0.75 4.13 3.54 3hbbD1 VAL 244 HB -0.24 0.21 0.13 -0.04 2.12 2.17 3hbbD1 VAL 244 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.67 3hbbD1 VAL 244 HG23 -0.45 0.00 -0.04 -0.04 0.95 0.42 3hbbD1 ASP 245 H -0.09 0.66 -0.10 -0.55 8.40 8.32 3hbbD1 ASP 245 HA -0.04 -0.03 0.42 -0.75 4.63 4.23 3hbbD1 ASP 245 HB2 -0.04 0.07 0.12 -0.04 2.71 2.82 3hbbD1 ASP 245 HB3 -0.04 0.12 0.13 -0.04 2.70 2.87 3hbbD1 ARG 246 H -0.05 0.58 -0.24 -0.55 8.46 8.20 3hbbD1 ARG 246 HA -0.03 0.02 0.49 -0.75 4.34 4.07 3hbbD1 ARG 246 HB2 -0.04 0.14 0.11 -0.04 1.90 2.08 3hbbD1 ARG 246 HB3 -0.04 0.04 0.04 -0.04 1.80 1.80 3hbbD1 ARG 246 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.56 3hbbD1 ARG 246 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 3hbbD1 ARG 246 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 3hbbD1 ARG 246 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 3hbbD1 ILE 247 H -0.05 0.54 -0.17 -0.55 8.25 8.02 3hbbD1 ILE 247 HA -0.02 0.01 0.31 -0.75 4.18 3.72 3hbbD1 ILE 247 HB -0.05 0.12 0.11 -0.04 1.89 2.04 3hbbD1 ILE 247 HG12 -0.02 -0.05 -0.12 -0.04 1.49 1.26 3hbbD1 ILE 247 HG13 -0.05 0.23 -0.05 -0.04 1.21 1.30 3hbbD1 ILE 247 HG23 -0.02 -0.06 -0.32 -0.04 0.93 0.49 3hbbD1 ILE 247 HD13 -0.06 -0.06 -0.32 -0.04 0.88 0.41 3hbbD1 ILE 248 H -0.03 0.55 -0.07 -0.55 8.25 8.15 3hbbD1 ILE 248 HA -0.01 -0.03 0.38 -0.75 4.18 3.76 3hbbD1 ILE 248 HB -0.02 0.11 0.07 -0.04 1.89 2.01 3hbbD1 ILE 248 HG12 -0.02 -0.01 0.07 -0.04 1.49 1.48 3hbbD1 ILE 248 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.10 3hbbD1 ILE 248 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3hbbD1 ILE 248 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 3hbbD1 ARG 249 H -0.02 0.42 -0.24 -0.55 8.46 8.07 3hbbD1 ARG 249 HA -0.01 0.02 0.39 -0.75 4.34 3.98 3hbbD1 ARG 249 HB2 -0.02 0.17 0.21 -0.04 1.90 2.22 3hbbD1 ARG 249 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.66 3hbbD1 ARG 249 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 3hbbD1 ARG 249 HG3 -0.02 0.03 0.04 -0.04 1.67 1.69 3hbbD1 ARG 249 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3hbbD1 ARG 249 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3hbbD1 GLU 250 H -0.02 0.56 -0.03 -0.55 8.60 8.56 3hbbD1 GLU 250 HA -0.01 0.15 0.85 -0.75 4.29 4.52 3hbbD1 GLU 250 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 3hbbD1 GLU 250 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 3hbbD1 GLU 250 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3hbbD1 GLU 250 HG3 -0.01 0.03 -0.11 -0.04 2.34 2.21 3hbbD1 GLY 251 H -0.01 0.34 -0.07 -0.55 8.43 8.14 3hbbD1 GLY 251 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 3hbbD1 GLY 251 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.77 3hbbD1 ASN 252 H -0.01 0.73 0.43 -0.55 8.53 9.13 3hbbD1 ASN 252 HA -0.02 0.15 0.85 -0.75 4.76 4.98 3hbbD1 ASN 252 HB2 -0.02 -0.06 0.10 -0.04 2.88 2.86 3hbbD1 ASN 252 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 3hbbD1 ASN 252 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 3hbbD1 ASN 252 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 3hbbD1 VAL 253 H -0.03 0.14 0.22 -0.55 8.24 8.01 3hbbD1 VAL 253 HA -0.11 0.25 0.83 -0.75 4.13 4.36 3hbbD1 VAL 253 HB -0.03 -0.03 0.19 -0.04 2.12 2.20 3hbbD1 VAL 253 HG13 -0.14 -0.02 -0.02 -0.04 0.97 0.75 3hbbD1 VAL 253 HG23 -0.03 0.01 0.08 -0.04 0.95 0.97 3hbbD1 LYS 254 H -0.22 0.77 0.48 -0.55 8.42 8.90 3hbbD1 LYS 254 HA -0.10 0.16 0.70 -0.75 4.32 4.33 3hbbD1 LYS 254 HB2 -0.15 -0.03 -0.11 -0.04 1.87 1.54 3hbbD1 LYS 254 HB3 -0.11 -0.03 -0.06 -0.04 1.79 1.55 3hbbD1 LYS 254 HG2 -0.05 0.08 -0.03 -0.04 1.46 1.42 3hbbD1 LYS 254 HG3 -0.07 0.04 -0.41 -0.04 1.46 0.98 3hbbD1 LYS 254 HD2 -0.08 -0.05 -0.15 -0.04 1.69 1.37 3hbbD1 LYS 254 HD3 -0.07 -0.01 -0.08 -0.04 1.68 1.48 3hbbD1 LYS 254 HE2 -0.05 0.01 -0.12 -0.04 2.99 2.78 3hbbD1 LYS 254 HE3 -0.08 -0.02 -0.08 -0.04 2.99 2.77 3hbbD1 HIS 255 H 0.03 0.24 0.09 -0.55 8.41 8.21 3hbbD1 HIS 255 HA -0.04 0.29 0.94 -0.75 4.63 5.07 3hbbD1 HIS 255 HB2 -0.02 -0.02 0.04 -0.04 3.26 3.23 3hbbD1 HIS 255 HB3 -0.01 0.05 -0.18 -0.04 3.20 3.01 3hbbD1 HIS 255 HD2 -0.02 -0.00 -0.18 -0.04 6.97 6.73 3hbbD1 HIS 255 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.63 3hbbD1 ASP 256 H 0.01 0.32 0.07 -0.55 8.40 8.25 3hbbD1 ASP 256 HA -0.01 0.18 0.51 -0.75 4.63 4.56 3hbbD1 ASP 256 HB2 0.02 -0.06 0.14 -0.04 2.71 2.77 3hbbD1 ASP 256 HB3 -0.09 0.05 0.02 -0.04 2.70 2.63 3hbbD1 ARG 257 H 0.05 0.11 0.12 -0.55 8.46 8.19 3hbbD1 ARG 257 HA 0.04 0.13 0.19 -0.75 4.34 3.94 3hbbD1 ARG 257 HB2 0.07 -0.09 0.13 -0.04 1.90 1.97 3hbbD1 ARG 257 HB3 0.05 0.10 0.00 -0.04 1.80 1.91 3hbbD1 ARG 257 HG2 0.04 0.02 0.06 -0.04 1.67 1.76 3hbbD1 ARG 257 HG3 0.06 -0.05 0.08 -0.04 1.67 1.73 3hbbD1 ARG 257 HD2 0.07 0.03 0.02 -0.04 3.22 3.30 3hbbD1 ARG 257 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 3hbbD1 THR 258 H 0.07 -0.04 -0.13 -0.55 8.28 7.64 3hbbD1 THR 258 HA 0.04 0.12 0.42 -0.75 4.39 4.22 3hbbD1 THR 258 HB 0.05 0.06 0.00 -0.04 4.32 4.39 3hbbD1 THR 258 HG23 0.07 0.01 0.03 -0.04 1.22 1.29 3hbbD1 GLY 259 H 0.08 -0.07 -0.17 -0.55 8.43 7.72 3hbbD1 GLY 259 HA2 0.05 0.13 0.18 -0.51 4.01 3.86 3hbbD1 GLY 259 HA3 0.03 0.16 0.72 -0.51 4.01 4.40 3hbbD1 VAL 260 H 0.10 -0.16 0.06 -0.55 8.24 7.69 3hbbD1 VAL 260 HA 0.12 0.10 0.52 -0.75 4.13 4.12 3hbbD1 VAL 260 HB 0.20 -0.09 0.10 -0.04 2.12 2.29 3hbbD1 VAL 260 HG13 0.19 0.06 0.02 -0.04 0.97 1.19 3hbbD1 VAL 260 HG23 0.06 0.01 -0.00 -0.04 0.95 0.98 3hbbD1 GLY 261 H 0.12 0.06 0.23 -0.55 8.43 8.30 3hbbD1 GLY 261 HA2 -0.31 0.28 0.62 -0.51 4.01 4.08 3hbbD1 GLY 261 HA3 -0.03 -0.00 0.41 -0.51 4.01 3.87 3hbbD1 THR 262 H -0.30 0.48 0.43 -0.55 8.28 8.35 3hbbD1 THR 262 HA -0.20 -0.01 0.89 -0.75 4.39 4.31 3hbbD1 THR 262 HB -0.31 -0.00 -0.34 -0.04 4.32 3.62 3hbbD1 THR 262 HG23 -0.23 -0.01 -0.32 -0.04 1.22 0.62 3hbbD1 LEU 263 H -0.09 0.70 0.33 -0.55 8.37 8.77 3hbbD1 LEU 263 HA -0.07 0.35 0.84 -0.75 4.35 4.71 3hbbD1 LEU 263 HB2 -0.03 -0.14 0.04 -0.04 1.64 1.47 3hbbD1 LEU 263 HB3 -0.03 0.22 -0.11 -0.04 1.64 1.68 3hbbD1 LEU 263 HG -0.03 -0.18 -0.15 -0.04 1.64 1.23 3hbbD1 LEU 263 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.90 3hbbD1 LEU 263 HD23 -0.04 0.06 -0.13 -0.04 0.89 0.74 3hbbD1 SER 264 H -0.03 0.49 0.24 -0.55 8.46 8.61 3hbbD1 SER 264 HA 0.02 0.26 1.11 -0.75 4.49 5.14 3hbbD1 SER 264 HB2 -0.05 -0.11 -0.33 -0.04 3.95 3.42 3hbbD1 SER 264 HB3 -0.04 0.08 -0.04 -0.04 3.93 3.89 3hbbD1 ILE 265 H 0.04 0.80 0.42 -0.55 8.25 8.96 3hbbD1 ILE 265 HA 0.05 0.14 0.78 -0.75 4.18 4.39 3hbbD1 ILE 265 HB -0.00 -0.04 -0.05 -0.04 1.89 1.76 3hbbD1 ILE 265 HG12 0.01 0.02 0.03 -0.04 1.49 1.51 3hbbD1 ILE 265 HG13 0.01 0.07 0.10 -0.04 1.21 1.36 3hbbD1 ILE 265 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.65 3hbbD1 ILE 265 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.62 3hbbD1 PHE 266 H 0.13 0.22 0.14 -0.55 8.34 8.28 3hbbD1 PHE 266 HA -0.02 0.32 1.19 -0.75 4.62 5.35 3hbbD1 PHE 266 HB2 -0.01 -0.04 -0.11 -0.04 3.15 2.94 3hbbD1 PHE 266 HB3 -0.01 -0.00 0.14 -0.04 3.06 3.14 3hbbD1 PHE 266 HD2 -0.01 -0.00 -0.18 -0.04 7.28 7.05 3hbbD1 PHE 266 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 3hbbD1 PHE 266 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 3hbbD1 GLY 267 H -0.28 0.60 0.18 -0.55 8.43 8.39 3hbbD1 GLY 267 HA2 -0.42 0.17 0.58 -0.51 4.01 3.83 3hbbD1 GLY 267 HA3 -0.47 0.05 0.62 -0.51 4.01 3.70 3hbbD1 ALA 268 H -0.19 0.44 0.37 -0.55 8.40 8.47 3hbbD1 ALA 268 HA -0.10 0.13 0.56 -0.75 4.34 4.17 3hbbD1 ALA 268 HB3 -0.10 0.01 -0.10 -0.04 1.41 1.19 3hbbD1 GLN 269 H -0.08 0.28 0.18 -0.55 8.47 8.31 3hbbD1 GLN 269 HA -0.07 0.38 0.99 -0.75 4.36 4.90 3hbbD1 GLN 269 HB2 -0.07 -0.06 -0.21 -0.04 2.15 1.77 3hbbD1 GLN 269 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.88 3hbbD1 GLN 269 HG2 -0.04 0.03 -0.04 -0.04 2.40 2.31 3hbbD1 GLN 269 HG3 -0.04 0.02 0.05 -0.04 2.39 2.37 3hbbD1 GLN 269 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.80 3hbbD1 GLN 269 HE22 -0.04 0.00 -0.06 -0.04 7.69 7.55 3hbbD1 MET 270 H -0.01 0.67 0.39 -0.55 8.47 8.97 3hbbD1 MET 270 HA -0.14 0.16 0.86 -0.75 4.52 4.65 3hbbD1 MET 270 HB2 0.12 -0.05 0.03 -0.04 2.15 2.21 3hbbD1 MET 270 HB3 -0.30 0.08 0.06 -0.04 2.03 1.82 3hbbD1 MET 270 HG2 -0.03 0.08 -0.10 -0.04 2.63 2.55 3hbbD1 MET 270 HG3 -0.02 -0.08 -0.42 -0.04 2.56 2.00 3hbbD1 MET 270 HE3 0.15 -0.01 -0.14 -0.04 2.10 2.05 3hbbD1 ARG 271 H -0.38 0.21 0.23 -0.55 8.46 7.96 3hbbD1 ARG 271 HA -0.14 0.32 1.16 -0.75 4.34 4.92 3hbbD1 ARG 271 HB2 -0.16 -0.02 0.01 -0.04 1.90 1.69 3hbbD1 ARG 271 HB3 -0.09 0.01 0.01 -0.04 1.80 1.69 3hbbD1 ARG 271 HG2 -0.09 0.05 -0.20 -0.04 1.67 1.39 3hbbD1 ARG 271 HG3 -0.12 -0.05 -0.16 -0.04 1.67 1.30 3hbbD1 ARG 271 HD2 -0.07 0.01 -0.09 -0.04 3.22 3.02 3hbbD1 ARG 271 HD3 -0.07 -0.00 -0.06 -0.04 3.22 3.04 3hbbD1 PHE 272 H 0.07 0.57 0.31 -0.55 8.34 8.74 3hbbD1 PHE 272 HA 0.07 0.07 0.82 -0.75 4.62 4.83 3hbbD1 PHE 272 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.17 3hbbD1 PHE 272 HB3 -0.02 0.10 0.02 -0.04 3.06 3.12 3hbbD1 PHE 272 HD2 0.11 0.02 -0.10 -0.04 7.28 7.27 3hbbD1 PHE 272 HE2 0.17 -0.03 -0.18 -0.04 7.38 7.29 3hbbD1 PHE 272 HZ 0.12 -0.06 -0.07 -0.04 7.32 7.26 3hbbD1 SER 273 H 0.15 0.11 0.14 -0.55 8.46 8.31 3hbbD1 SER 273 HA 0.07 0.07 0.72 -0.75 4.49 4.60 3hbbD1 SER 273 HB2 0.05 -0.05 0.12 -0.04 3.95 4.03 3hbbD1 SER 273 HB3 0.08 0.06 0.13 -0.04 3.93 4.16 3hbbD1 LEU 274 H 0.06 0.88 0.41 -0.55 8.37 9.18 3hbbD1 LEU 274 HA 0.03 0.43 0.86 -0.75 4.35 4.91 3hbbD1 LEU 274 HB2 0.06 -0.05 -0.23 -0.04 1.64 1.38 3hbbD1 LEU 274 HB3 0.05 -0.00 0.06 -0.04 1.64 1.71 3hbbD1 LEU 274 HG 0.07 -0.03 -0.26 -0.04 1.64 1.38 3hbbD1 LEU 274 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.73 3hbbD1 LEU 274 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 3hbbD1 ARG 275 H 0.05 -0.06 -0.03 -0.55 8.46 7.87 3hbbD1 ARG 275 HA 0.05 0.16 0.39 -0.75 4.34 4.20 3hbbD1 ARG 275 HB2 0.04 -0.05 0.06 -0.04 1.90 1.91 3hbbD1 ARG 275 HB3 0.04 0.01 0.04 -0.04 1.80 1.85 3hbbD1 ARG 275 HG2 0.04 0.13 0.12 -0.04 1.67 1.91 3hbbD1 ARG 275 HG3 0.04 0.01 0.12 -0.04 1.67 1.80 3hbbD1 ARG 275 HD2 0.02 -0.04 0.02 -0.04 3.22 3.17 3hbbD1 ARG 275 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 3hbbD1 ASN 276 H 0.06 0.15 0.21 -0.55 8.53 8.41 3hbbD1 ASN 276 HA 0.08 0.04 0.41 -0.75 4.76 4.54 3hbbD1 ASN 276 HB2 0.13 0.13 0.04 -0.04 2.88 3.14 3hbbD1 ASN 276 HB3 0.08 -0.01 0.14 -0.04 2.79 2.96 3hbbD1 ASN 276 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 3hbbD1 ASN 276 HD22 0.06 0.09 -0.13 -0.04 7.74 7.73 3hbbD1 ASN 277 H 0.09 0.12 -0.03 -0.55 8.53 8.16 3hbbD1 ASN 277 HA 0.10 0.03 0.31 -0.75 4.76 4.45 3hbbD1 ASN 277 HB2 0.18 0.13 -0.08 -0.04 2.88 3.07 3hbbD1 ASN 277 HB3 0.14 0.09 0.23 -0.04 2.79 3.21 3hbbD1 ASN 277 HD21 0.10 0.14 -0.33 -0.04 7.03 6.89 3hbbD1 ASN 277 HD22 0.10 0.28 0.18 -0.04 7.74 8.26 3hbbD1 ARG 278 H 0.09 0.36 -0.64 -0.55 8.46 7.73 3hbbD1 ARG 278 HA -0.22 0.16 0.51 -0.75 4.34 4.04 3hbbD1 ARG 278 HB2 0.06 0.37 -0.05 -0.04 1.90 2.24 3hbbD1 ARG 278 HB3 0.01 -0.03 -0.12 -0.04 1.80 1.61 3hbbD1 ARG 278 HG2 -0.09 -0.05 -0.05 -0.04 1.67 1.43 3hbbD1 ARG 278 HG3 -0.23 0.09 -0.03 -0.04 1.67 1.46 3hbbD1 ARG 278 HD2 0.07 0.05 -0.02 -0.04 3.22 3.28 3hbbD1 ARG 278 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.13 3hbbD1 LEU 279 H -0.28 0.70 0.26 -0.55 8.37 8.49 3hbbD1 LEU 279 HA -0.23 0.20 0.88 -0.75 4.35 4.45 3hbbD1 LEU 279 HB2 -0.28 0.03 -0.19 -0.04 1.64 1.16 3hbbD1 LEU 279 HB3 -0.38 0.03 -0.14 -0.04 1.64 1.11 3hbbD1 LEU 279 HG -0.48 -0.11 -0.35 -0.04 1.64 0.66 3hbbD1 LEU 279 HD13 -0.20 0.01 -0.11 -0.04 0.93 0.58 3hbbD1 LEU 279 HD23 -1.02 -0.01 -0.16 -0.04 0.89 -0.34 3hbbD1 PRO 280 HA -2.28 0.13 0.36 -0.51 4.44 2.14 3hbbD1 PRO 280 HB2 -0.95 -0.07 0.11 -0.04 2.28 1.33 3hbbD1 PRO 280 HB3 -0.51 0.01 0.03 -0.04 2.02 1.51 3hbbD1 PRO 280 HG2 -0.42 -0.03 -0.10 -0.04 2.03 1.44 3hbbD1 PRO 280 HG3 -0.25 0.02 -0.03 -0.04 2.03 1.73 3hbbD1 PRO 280 HD2 -0.25 0.04 0.08 -0.04 3.68 3.51 3hbbD1 PRO 280 HD3 -0.20 0.36 0.08 -0.04 3.65 3.85 3hbbD1 LEU 281 H -0.58 0.70 -0.03 -0.55 8.37 7.92 3hbbD1 LEU 281 HA -0.31 0.01 0.77 -0.75 4.35 4.06 3hbbD1 LEU 281 HB2 -0.55 0.14 0.11 -0.04 1.64 1.30 3hbbD1 LEU 281 HB3 -0.63 0.05 -0.03 -0.04 1.64 0.98 3hbbD1 LEU 281 HG -0.55 0.00 -0.11 -0.04 1.64 0.95 3hbbD1 LEU 281 HD13 -0.93 -0.00 -0.01 -0.04 0.93 -0.06 3hbbD1 LEU 281 HD23 -0.13 -0.02 -0.00 -0.04 0.89 0.70 3hbbD1 LEU 282 H -0.09 0.07 0.12 -0.55 8.37 7.94 3hbbD1 LEU 282 HA 0.30 0.02 0.24 -0.75 4.35 4.16 3hbbD1 LEU 282 HB2 -0.00 0.07 0.11 -0.04 1.64 1.78 3hbbD1 LEU 282 HB3 0.05 -0.09 0.05 -0.04 1.64 1.60 3hbbD1 LEU 282 HG -0.22 0.02 0.10 -0.04 1.64 1.51 3hbbD1 LEU 282 HD13 -0.74 -0.00 0.01 -0.04 0.93 0.16 3hbbD1 LEU 282 HD23 0.04 0.00 -0.05 -0.04 0.89 0.83 3hbbD1 THR 283 H 0.24 0.06 0.19 -0.55 8.28 8.21 3hbbD1 THR 283 HA 0.13 0.21 0.65 -0.75 4.39 4.63 3hbbD1 THR 283 HB 0.03 0.08 0.05 -0.04 4.32 4.44 3hbbD1 THR 283 HG23 0.19 0.07 -0.17 -0.04 1.22 1.27 3hbbD1 THR 284 H 0.18 0.00 0.02 -0.55 8.28 7.93 3hbbD1 THR 284 HA 0.31 0.17 0.49 -0.75 4.39 4.60 3hbbD1 THR 284 HB 0.03 0.11 0.10 -0.04 4.32 4.51 3hbbD1 THR 284 HG23 0.09 0.01 -0.13 -0.04 1.22 1.15 3hbbD1 LYS 285 H 0.14 0.10 -0.50 -0.55 8.42 7.60 3hbbD1 LYS 285 HA 0.10 0.15 0.29 -0.75 4.32 4.11 3hbbD1 LYS 285 HB2 0.09 0.13 -0.04 -0.04 1.87 2.01 3hbbD1 LYS 285 HB3 0.11 -0.09 -0.03 -0.04 1.79 1.74 3hbbD1 LYS 285 HG2 0.09 0.02 -0.16 -0.04 1.46 1.37 3hbbD1 LYS 285 HG3 0.07 0.01 -0.02 -0.04 1.46 1.48 3hbbD1 LYS 285 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 3hbbD1 LYS 285 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 3hbbD1 LYS 285 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.91 3hbbD1 LYS 285 HE3 0.08 0.06 -0.01 -0.04 2.99 3.08 3hbbD1 ARG 286 H 0.09 0.22 -0.04 -0.55 8.46 8.18 3hbbD1 ARG 286 HA 0.22 0.10 0.37 -0.75 4.34 4.27 3hbbD1 ARG 286 HB2 0.02 0.11 0.06 -0.04 1.90 2.05 3hbbD1 ARG 286 HB3 0.08 -0.02 0.08 -0.04 1.80 1.90 3hbbD1 ARG 286 HG2 0.17 -0.13 -0.30 -0.04 1.67 1.36 3hbbD1 ARG 286 HG3 0.29 0.10 -0.12 -0.04 1.67 1.91 3hbbD1 ARG 286 HD2 0.07 0.04 -0.03 -0.04 3.22 3.26 3hbbD1 ARG 286 HD3 0.14 -0.09 -0.05 -0.04 3.22 3.17 3hbbD1 VAL 287 H 0.34 0.20 0.20 -0.55 8.24 8.43 3hbbD1 VAL 287 HA 0.18 0.13 0.77 -0.75 4.13 4.46 3hbbD1 VAL 287 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 3hbbD1 VAL 287 HG13 0.02 0.00 -0.13 -0.04 0.97 0.83 3hbbD1 VAL 287 HG23 0.07 0.06 0.05 -0.04 0.95 1.09 3hbbD1 PHE 288 H 0.32 0.16 0.09 -0.55 8.34 8.36 3hbbD1 PHE 288 HA 0.10 0.16 0.62 -0.75 4.62 4.74 3hbbD1 PHE 288 HB2 0.12 0.12 0.11 -0.04 3.15 3.45 3hbbD1 PHE 288 HB3 0.24 -0.02 0.22 -0.04 3.06 3.45 3hbbD1 PHE 288 HD2 0.13 0.06 0.05 -0.04 7.28 7.48 3hbbD1 PHE 288 HE2 0.00 0.02 0.04 -0.04 7.38 7.40 3hbbD1 PHE 288 HZ -0.04 0.22 -0.00 -0.04 7.32 7.46 3hbbD1 TRP 289 H 0.19 0.51 0.17 -0.55 7.97 8.30 3hbbD1 TRP 289 HA -0.37 0.03 0.24 -0.75 4.62 3.76 3hbbD1 TRP 289 HB2 -0.28 0.08 0.06 -0.04 3.23 3.05 3hbbD1 TRP 289 HB3 -0.16 0.05 0.14 -0.04 3.23 3.22 3hbbD1 TRP 289 HD1 -0.14 0.02 -0.08 -0.04 7.22 6.98 3hbbD1 TRP 289 HE1 -0.15 0.14 -0.07 -0.04 10.20 10.07 3hbbD1 TRP 289 HE3 -0.32 -0.05 -0.05 -0.04 7.59 7.14 3hbbD1 TRP 289 HZ2 -0.18 0.08 -0.11 -0.04 7.44 7.19 3hbbD1 TRP 289 HZ3 -0.22 0.04 -0.14 -0.04 7.13 6.76 3hbbD1 TRP 289 HH2 -0.15 0.04 -0.10 -0.04 7.19 6.94 3hbbD1 ARG 290 H -0.27 0.15 -0.07 -0.55 8.46 7.72 3hbbD1 ARG 290 HA -0.56 0.13 0.37 -0.75 4.34 3.52 3hbbD1 ARG 290 HB2 -0.09 0.04 0.13 -0.04 1.90 1.93 3hbbD1 ARG 290 HB3 -0.39 -0.00 0.02 -0.04 1.80 1.38 3hbbD1 ARG 290 HG2 -0.19 -0.02 0.00 -0.04 1.67 1.42 3hbbD1 ARG 290 HG3 -0.11 0.05 0.06 -0.04 1.67 1.63 3hbbD1 ARG 290 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 3hbbD1 ARG 290 HD3 0.04 0.02 0.02 -0.04 3.22 3.27 3hbbD1 GLY 291 H -1.90 0.12 -0.28 -0.55 8.43 5.83 3hbbD1 GLY 291 HA2 -0.41 0.06 0.47 -0.51 4.01 3.62 3hbbD1 GLY 291 HA3 -0.62 0.02 0.26 -0.51 4.01 3.16 3hbbD1 VAL 292 H -0.80 0.47 -0.07 -0.55 8.24 7.30 3hbbD1 VAL 292 HA -0.76 -0.04 0.42 -0.75 4.13 2.99 3hbbD1 VAL 292 HB -0.84 0.15 0.17 -0.04 2.12 1.57 3hbbD1 VAL 292 HG13 -0.42 -0.01 -0.25 -0.04 0.97 0.26 3hbbD1 VAL 292 HG23 -1.31 0.04 -0.01 -0.04 0.95 -0.37 3hbbD1 CYS 293 H -1.20 0.76 -0.09 -0.55 8.50 7.42 3hbbD1 CYS 293 HA -0.68 0.02 0.36 -0.75 4.58 3.52 3hbbD1 CYS 293 HB2 -1.98 0.04 0.07 -0.04 2.97 1.05 3hbbD1 CYS 293 HB3 -0.82 0.09 0.15 -0.04 2.97 2.35 3hbbD1 GLU 294 H -0.44 0.53 -0.09 -0.55 8.60 8.06 3hbbD1 GLU 294 HA -0.16 0.03 0.41 -0.75 4.29 3.81 3hbbD1 GLU 294 HB2 -0.25 -0.00 0.18 -0.04 2.09 1.98 3hbbD1 GLU 294 HB3 -0.18 -0.05 0.03 -0.04 1.99 1.75 3hbbD1 GLU 294 HG2 -0.25 0.16 0.14 -0.04 2.34 2.34 3hbbD1 GLU 294 HG3 -0.18 0.01 0.00 -0.04 2.34 2.13 3hbbD1 GLU 295 H -0.22 0.59 -0.20 -0.55 8.60 8.22 3hbbD1 GLU 295 HA -0.24 0.01 0.42 -0.75 4.29 3.73 3hbbD1 GLU 295 HB2 -0.05 0.05 0.09 -0.04 2.09 2.13 3hbbD1 GLU 295 HB3 -0.05 0.10 0.08 -0.04 1.99 2.08 3hbbD1 GLU 295 HG2 -1.00 -0.04 -0.07 -0.04 2.34 1.19 3hbbD1 GLU 295 HG3 -0.10 -0.05 -0.03 -0.04 2.34 2.11 3hbbD1 LEU 296 H -0.16 0.55 -0.08 -0.55 8.37 8.13 3hbbD1 LEU 296 HA 0.18 -0.03 0.42 -0.75 4.35 4.17 3hbbD1 LEU 296 HB2 0.01 0.03 0.12 -0.04 1.64 1.75 3hbbD1 LEU 296 HB3 -0.05 0.12 0.09 -0.04 1.64 1.75 3hbbD1 LEU 296 HG 0.21 -0.08 -0.12 -0.04 1.64 1.61 3hbbD1 LEU 296 HD13 0.23 0.01 -0.03 -0.04 0.93 1.10 3hbbD1 LEU 296 HD23 0.06 0.01 -0.16 -0.04 0.89 0.77 3hbbD1 LEU 297 H -0.04 0.49 -0.18 -0.55 8.37 8.08 3hbbD1 LEU 297 HA 0.08 0.03 0.37 -0.75 4.35 4.08 3hbbD1 LEU 297 HB2 -0.00 0.07 0.12 -0.04 1.64 1.78 3hbbD1 LEU 297 HB3 0.07 0.04 -0.04 -0.04 1.64 1.67 3hbbD1 LEU 297 HG 0.11 0.26 -0.06 -0.04 1.64 1.91 3hbbD1 LEU 297 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.81 3hbbD1 LEU 297 HD23 -0.00 0.02 -0.23 -0.04 0.89 0.64 3hbbD1 TRP 298 H 0.11 0.42 -0.29 -0.55 7.97 7.66 3hbbD1 TRP 298 HA -0.08 0.02 0.45 -0.75 4.62 4.25 3hbbD1 TRP 298 HB2 -0.19 0.13 0.12 -0.04 3.23 3.24 3hbbD1 TRP 298 HB3 -0.40 0.13 0.18 -0.04 3.23 3.10 3hbbD1 TRP 298 HD1 -0.09 0.02 -0.05 -0.04 7.22 7.06 3hbbD1 TRP 298 HE1 -0.09 0.23 -0.07 -0.04 10.20 10.22 3hbbD1 TRP 298 HE3 -0.84 0.10 -0.09 -0.04 7.59 6.72 3hbbD1 TRP 298 HZ2 -0.27 -0.14 -0.90 -0.04 7.44 6.09 3hbbD1 TRP 298 HZ3 -0.50 -0.07 -0.09 -0.04 7.13 6.42 3hbbD1 TRP 298 HH2 -0.79 -0.02 -0.13 -0.04 7.19 6.22 3hbbD1 PHE 299 H -0.09 0.60 -0.14 -0.55 8.34 8.16 3hbbD1 PHE 299 HA -0.56 -0.07 0.54 -0.75 4.62 3.78 3hbbD1 PHE 299 HB2 -0.12 0.21 0.24 -0.04 3.15 3.44 3hbbD1 PHE 299 HB3 -1.29 -0.08 -0.03 -0.04 3.06 1.62 3hbbD1 PHE 299 HD2 -0.18 -0.02 -0.01 -0.04 7.28 7.02 3hbbD1 PHE 299 HE2 0.19 -0.02 -0.07 -0.04 7.38 7.43 3hbbD1 PHE 299 HZ 0.14 -0.05 -0.05 -0.04 7.32 7.32 3hbbD1 LEU 300 H 0.19 0.78 0.05 -0.55 8.37 8.85 3hbbD1 LEU 300 HA 0.30 -0.05 0.29 -0.75 4.35 4.15 3hbbD1 LEU 300 HB2 0.14 0.12 0.12 -0.04 1.64 1.99 3hbbD1 LEU 300 HB3 0.11 -0.01 -0.11 -0.04 1.64 1.58 3hbbD1 LEU 300 HG 0.26 -0.01 -0.02 -0.04 1.64 1.82 3hbbD1 LEU 300 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.85 3hbbD1 LEU 300 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.91 3hbbD1 ARG 301 H -0.01 0.38 -0.51 -0.55 8.46 7.78 3hbbD1 ARG 301 HA 0.01 0.04 0.55 -0.75 4.34 4.19 3hbbD1 ARG 301 HB2 -0.04 0.13 0.11 -0.04 1.90 2.06 3hbbD1 ARG 301 HB3 -0.03 -0.09 0.06 -0.04 1.80 1.71 3hbbD1 ARG 301 HG2 0.04 -0.09 0.07 -0.04 1.67 1.65 3hbbD1 ARG 301 HG3 0.06 0.05 0.04 -0.04 1.67 1.77 3hbbD1 ARG 301 HD2 0.04 -0.11 0.01 -0.04 3.22 3.12 3hbbD1 ARG 301 HD3 0.05 0.00 0.03 -0.04 3.22 3.26 3hbbD1 GLY 302 H -0.11 0.68 -0.38 -0.55 8.43 8.07 3hbbD1 GLY 302 HA2 -0.16 -0.09 -0.09 -0.51 4.01 3.16 3hbbD1 GLY 302 HA3 -0.06 0.04 0.33 -0.51 4.01 3.81 3hbbD1 GLU 303 H -0.50 0.46 -0.05 -0.55 8.60 7.95 3hbbD1 GLU 303 HA -0.22 0.07 0.38 -0.75 4.29 3.77 3hbbD1 GLU 303 HB2 -0.53 0.16 0.09 -0.04 2.09 1.76 3hbbD1 GLU 303 HB3 -2.07 -0.07 -0.03 -0.04 1.99 -0.23 3hbbD1 GLU 303 HG2 0.19 -0.03 0.01 -0.04 2.34 2.46 3hbbD1 GLU 303 HG3 0.01 -0.19 0.09 -0.04 2.34 2.21 3hbbD1 THR 304 H -0.06 0.08 0.21 -0.55 8.28 7.96 3hbbD1 THR 304 HA -0.36 0.24 0.93 -0.75 4.39 4.44 3hbbD1 THR 304 HB -0.20 0.05 0.20 -0.04 4.32 4.33 3hbbD1 THR 304 HG23 -0.22 0.05 -0.18 -0.04 1.22 0.83 3hbbD1 TYR 305 H 0.29 0.09 0.11 -0.55 8.29 8.22 3hbbD1 TYR 305 HA -0.07 0.16 0.79 -0.75 4.56 4.68 3hbbD1 TYR 305 HB2 0.13 0.03 0.10 -0.04 3.06 3.28 3hbbD1 TYR 305 HB3 0.16 0.01 0.13 -0.04 2.98 3.24 3hbbD1 TYR 305 HD2 -0.21 0.05 -0.10 -0.04 7.15 6.85 3hbbD1 TYR 305 HE2 -0.09 0.14 -0.05 -0.04 6.85 6.81 3hbbD1 ALA 306 H -0.10 0.75 0.28 -0.55 8.40 8.78 3hbbD1 ALA 306 HA -0.48 0.11 0.37 -0.75 4.34 3.58 3hbbD1 ALA 306 HB3 -0.15 0.00 0.09 -0.04 1.41 1.31 3hbbD1 LYS 307 H -0.83 0.16 -0.09 -0.55 8.42 7.10 3hbbD1 LYS 307 HA -0.27 0.03 0.40 -0.75 4.32 3.73 3hbbD1 LYS 307 HB2 -0.64 0.06 0.09 -0.04 1.87 1.34 3hbbD1 LYS 307 HB3 -1.14 0.02 0.00 -0.04 1.79 0.63 3hbbD1 LYS 307 HG2 -0.10 0.02 -0.14 -0.04 1.46 1.21 3hbbD1 LYS 307 HG3 -0.12 -0.02 0.03 -0.04 1.46 1.31 3hbbD1 LYS 307 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3hbbD1 LYS 307 HD3 0.06 0.01 -0.01 -0.04 1.68 1.69 3hbbD1 LYS 307 HE2 0.14 0.02 -0.02 -0.04 2.99 3.08 3hbbD1 LYS 307 HE3 0.16 0.01 -0.06 -0.04 2.99 3.06 3hbbD1 LYS 308 H -0.18 0.23 -0.53 -0.55 8.42 7.39 3hbbD1 LYS 308 HA -0.01 0.06 0.34 -0.75 4.32 3.95 3hbbD1 LYS 308 HB2 0.22 0.14 0.01 -0.04 1.87 2.19 3hbbD1 LYS 308 HB3 0.15 0.05 0.02 -0.04 1.79 1.97 3hbbD1 LYS 308 HG2 0.21 -0.03 -0.03 -0.04 1.46 1.57 3hbbD1 LYS 308 HG3 0.33 -0.05 0.00 -0.04 1.46 1.70 3hbbD1 LYS 308 HD2 0.31 0.01 0.01 -0.04 1.69 1.98 3hbbD1 LYS 308 HD3 0.20 0.05 0.00 -0.04 1.68 1.88 3hbbD1 LYS 308 HE2 0.22 -0.01 -0.02 -0.04 2.99 3.14 3hbbD1 LYS 308 HE3 0.33 -0.08 -0.00 -0.04 2.99 3.20 3hbbD1 LEU 309 H -0.40 0.41 -0.28 -0.55 8.37 7.55 3hbbD1 LEU 309 HA -0.27 0.14 0.74 -0.75 4.35 4.21 3hbbD1 LEU 309 HB2 -0.66 0.11 0.16 -0.04 1.64 1.21 3hbbD1 LEU 309 HB3 -0.34 0.09 -0.03 -0.04 1.64 1.33 3hbbD1 LEU 309 HG -0.41 -0.06 -0.08 -0.04 1.64 1.06 3hbbD1 LEU 309 HD13 -0.61 0.04 -0.17 -0.04 0.93 0.16 3hbbD1 LEU 309 HD23 -1.36 -0.02 -0.06 -0.04 0.89 -0.59 3hbbD1 SER 310 H -0.24 0.36 0.06 -0.55 8.46 8.09 3hbbD1 SER 310 HA -0.23 0.04 0.26 -0.75 4.49 3.80 3hbbD1 SER 310 HB2 -0.11 -0.02 0.04 -0.04 3.95 3.82 3hbbD1 SER 310 HB3 -0.08 0.06 0.08 -0.04 3.93 3.95 3hbbD1 ASP 311 H -0.11 0.88 -0.06 -0.55 8.40 8.56 3hbbD1 ASP 311 HA -0.02 0.01 0.40 -0.75 4.63 4.27 3hbbD1 ASP 311 HB2 -0.04 0.06 0.03 -0.04 2.71 2.72 3hbbD1 ASP 311 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.60 3hbbD1 LYS 312 H -0.11 0.21 -0.49 -0.55 8.42 7.48 3hbbD1 LYS 312 HA -0.04 0.12 0.58 -0.75 4.32 4.23 3hbbD1 LYS 312 HB2 -0.11 0.02 0.13 -0.04 1.87 1.87 3hbbD1 LYS 312 HB3 -0.07 -0.05 0.19 -0.04 1.79 1.82 3hbbD1 LYS 312 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3hbbD1 LYS 312 HG3 -0.05 0.28 0.11 -0.04 1.46 1.75 3hbbD1 LYS 312 HD2 -0.06 -0.06 0.08 -0.04 1.69 1.61 3hbbD1 LYS 312 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 3hbbD1 LYS 312 HE2 -0.01 0.13 0.05 -0.04 2.99 3.12 3hbbD1 LYS 312 HE3 0.00 -0.04 0.03 -0.04 2.99 2.95 3hbbD1 GLY 313 H -0.14 0.42 -0.76 -0.55 8.43 7.41 3hbbD1 GLY 313 HA2 -0.23 0.03 0.25 -0.51 4.01 3.54 3hbbD1 GLY 313 HA3 -0.06 0.04 0.37 -0.51 4.01 3.84 3hbbD1 VAL 314 H -0.27 0.70 -0.22 -0.55 8.24 7.90 3hbbD1 VAL 314 HA 0.01 0.10 0.88 -0.75 4.13 4.38 3hbbD1 VAL 314 HB -0.17 0.04 0.05 -0.04 2.12 1.99 3hbbD1 VAL 314 HG13 0.04 -0.05 -0.06 -0.04 0.97 0.85 3hbbD1 VAL 314 HG23 -0.08 0.06 -0.18 -0.04 0.95 0.71 3hbbD1 HIS 315 H -0.03 0.25 0.03 -0.55 8.41 8.11 3hbbD1 HIS 315 HA -0.05 0.18 0.64 -0.75 4.63 4.64 3hbbD1 HIS 315 HB2 -0.06 0.07 0.03 -0.04 3.26 3.25 3hbbD1 HIS 315 HB3 -0.06 -0.06 0.13 -0.04 3.20 3.17 3hbbD1 HIS 315 HD2 -0.05 -0.07 -0.09 -0.04 6.97 6.72 3hbbD1 HIS 315 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.70 3hbbD1 ILE 316 H -0.00 0.18 -0.27 -0.55 8.25 7.61 3hbbD1 ILE 316 HA -0.14 0.11 0.35 -0.75 4.18 3.74 3hbbD1 ILE 316 HB -0.38 0.03 0.05 -0.04 1.89 1.56 3hbbD1 ILE 316 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.35 3hbbD1 ILE 316 HG13 -0.22 0.04 -0.29 -0.04 1.21 0.70 3hbbD1 ILE 316 HG23 0.02 0.00 0.00 -0.04 0.93 0.92 3hbbD1 ILE 316 HD13 -0.09 0.02 -0.09 -0.04 0.88 0.68 3hbbD1 TRP 317 H 0.07 0.13 -0.41 -0.55 7.97 7.21 3hbbD1 TRP 317 HA -0.12 0.21 0.79 -0.75 4.62 4.74 3hbbD1 TRP 317 HB2 -0.31 0.03 -0.03 -0.04 3.23 2.88 3hbbD1 TRP 317 HB3 -0.16 0.02 0.06 -0.04 3.23 3.12 3hbbD1 TRP 317 HD1 -0.39 -0.03 -0.14 -0.04 7.22 6.61 3hbbD1 TRP 317 HE1 -0.06 0.01 -0.09 -0.04 10.20 10.02 3hbbD1 TRP 317 HE3 0.01 -0.04 -0.04 -0.04 7.59 7.47 3hbbD1 TRP 317 HZ2 0.35 -0.02 -0.05 -0.04 7.44 7.68 3hbbD1 TRP 317 HZ3 0.15 0.06 -0.06 -0.04 7.13 7.24 3hbbD1 TRP 317 HH2 0.53 0.02 -0.06 -0.04 7.19 7.64 3hbbD1 ASP 318 H 0.01 0.52 -0.32 -0.55 8.40 8.06 3hbbD1 ASP 318 HA 0.03 0.05 0.25 -0.75 4.63 4.20 3hbbD1 ASP 318 HB2 0.02 0.32 0.19 -0.04 2.71 3.20 3hbbD1 ASP 318 HB3 -0.02 0.01 -0.06 -0.04 2.70 2.59 3hbbD1 ASP 319 H -0.08 0.19 -0.14 -0.55 8.40 7.82 3hbbD1 ASP 319 HA -0.04 0.08 0.45 -0.75 4.63 4.37 3hbbD1 ASP 319 HB2 -0.15 0.02 0.06 -0.04 2.71 2.60 3hbbD1 ASP 319 HB3 -0.13 0.05 -0.02 -0.04 2.70 2.56 3hbbD1 ASN 320 H -0.15 0.10 -0.33 -0.55 8.53 7.60 3hbbD1 ASN 320 HA -1.01 0.13 0.47 -0.75 4.76 3.60 3hbbD1 ASN 320 HB2 0.04 -0.00 0.02 -0.04 2.88 2.90 3hbbD1 ASN 320 HB3 -0.03 0.07 0.02 -0.04 2.79 2.81 3hbbD1 ASN 320 HD21 -0.26 -0.03 -0.03 -0.04 7.03 6.66 3hbbD1 ASN 320 HD22 -0.09 0.05 -0.07 -0.04 7.74 7.59 3hbbD1 GLY 321 H 0.04 0.20 -0.52 -0.55 8.43 7.60 3hbbD1 GLY 321 HA2 0.16 0.22 0.67 -0.51 4.01 4.55 3hbbD1 GLY 321 HA3 0.08 -0.04 0.28 -0.51 4.01 3.82 3hbbD1 SER 322 H 0.09 0.24 -0.24 -0.55 8.46 8.00 3hbbD1 SER 322 HA 0.07 0.07 0.53 -0.75 4.49 4.41 3hbbD1 SER 322 HB2 0.06 -0.09 0.13 -0.04 3.95 4.02 3hbbD1 SER 322 HB3 0.05 0.16 0.15 -0.04 3.93 4.24 3hbbD1 ARG 323 H 0.07 0.15 0.19 -0.55 8.46 8.32 3hbbD1 ARG 323 HA 0.09 0.17 0.41 -0.75 4.34 4.26 3hbbD1 ARG 323 HB2 0.06 0.02 0.17 -0.04 1.90 2.11 3hbbD1 ARG 323 HB3 0.05 -0.07 0.14 -0.04 1.80 1.89 3hbbD1 ARG 323 HG2 0.04 0.00 -0.02 -0.04 1.67 1.64 3hbbD1 ARG 323 HG3 0.05 0.01 -0.13 -0.04 1.67 1.55 3hbbD1 ARG 323 HD2 0.06 -0.04 0.05 -0.04 3.22 3.24 3hbbD1 ARG 323 HD3 0.04 0.01 0.01 -0.04 3.22 3.25 3hbbD1 ALA 324 H 0.07 0.04 -0.14 -0.55 8.40 7.83 3hbbD1 ALA 324 HA 0.05 0.08 0.34 -0.75 4.34 4.06 3hbbD1 ALA 324 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 3hbbD1 PHE 325 H 0.23 0.08 -0.28 -0.55 8.34 7.82 3hbbD1 PHE 325 HA 0.04 0.05 0.40 -0.75 4.62 4.35 3hbbD1 PHE 325 HB2 0.04 -0.01 0.11 -0.04 3.15 3.25 3hbbD1 PHE 325 HB3 0.07 0.07 0.02 -0.04 3.06 3.17 3hbbD1 PHE 325 HD2 0.07 0.05 -0.09 -0.04 7.28 7.27 3hbbD1 PHE 325 HE2 0.08 0.08 0.01 -0.04 7.38 7.52 3hbbD1 PHE 325 HZ 0.07 0.02 0.03 -0.04 7.32 7.40 3hbbD1 LEU 326 H 0.22 0.55 -0.10 -0.55 8.37 8.50 3hbbD1 LEU 326 HA 0.13 0.09 0.33 -0.75 4.35 4.14 3hbbD1 LEU 326 HB2 0.14 -0.03 0.02 -0.04 1.64 1.73 3hbbD1 LEU 326 HB3 0.17 0.12 -0.02 -0.04 1.64 1.87 3hbbD1 LEU 326 HG 0.27 0.00 -0.16 -0.04 1.64 1.71 3hbbD1 LEU 326 HD13 0.20 -0.06 -0.17 -0.04 0.93 0.86 3hbbD1 LEU 326 HD23 0.33 -0.01 0.03 -0.04 0.89 1.20 3hbbD1 ASP 327 H 0.03 0.57 -0.24 -0.55 8.40 8.22 3hbbD1 ASP 327 HA -0.02 -0.02 0.35 -0.75 4.63 4.19 3hbbD1 ASP 327 HB2 0.00 0.15 0.09 -0.04 2.71 2.91 3hbbD1 ASP 327 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.56 3hbbD1 SER 328 H -0.10 0.37 -0.21 -0.55 8.46 7.98 3hbbD1 SER 328 HA -0.09 -0.00 0.41 -0.75 4.49 4.05 3hbbD1 SER 328 HB2 -0.14 -0.07 0.14 -0.04 3.95 3.84 3hbbD1 SER 328 HB3 -0.09 -0.02 0.15 -0.04 3.93 3.94 3hbbD1 ARG 329 H -0.19 0.25 -0.66 -0.55 8.46 7.31 3hbbD1 ARG 329 HA -0.14 0.13 0.84 -0.75 4.34 4.40 3hbbD1 ARG 329 HB2 -0.13 0.02 0.12 -0.04 1.90 1.87 3hbbD1 ARG 329 HB3 -0.07 0.08 0.18 -0.04 1.80 1.95 3hbbD1 ARG 329 HG2 -0.64 -0.09 -0.14 -0.04 1.67 0.76 3hbbD1 ARG 329 HG3 -0.31 0.06 0.07 -0.04 1.67 1.45 3hbbD1 ARG 329 HD2 -0.11 -0.03 0.07 -0.04 3.22 3.11 3hbbD1 ARG 329 HD3 -0.08 -0.12 0.03 -0.04 3.22 3.00 3hbbD1 GLY 330 H -0.09 0.56 -0.29 -0.55 8.43 8.06 3hbbD1 GLY 330 HA2 -0.06 0.00 0.37 -0.51 4.01 3.81 3hbbD1 GLY 330 HA3 -0.07 0.03 0.39 -0.51 4.01 3.86 3hbbD1 LEU 331 H -0.08 0.47 -0.38 -0.55 8.37 7.84 3hbbD1 LEU 331 HA -0.27 0.08 0.63 -0.75 4.35 4.04 3hbbD1 LEU 331 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 3hbbD1 LEU 331 HB3 -0.55 -0.10 0.09 -0.04 1.64 1.03 3hbbD1 LEU 331 HG -0.06 0.15 -0.20 -0.04 1.64 1.49 3hbbD1 LEU 331 HD13 0.20 0.04 -0.26 -0.04 0.93 0.87 3hbbD1 LEU 331 HD23 -0.18 0.06 -0.07 -0.04 0.89 0.66 3hbbD1 THR 332 H -0.09 0.46 -0.26 -0.55 8.28 7.85 3hbbD1 THR 332 HA -0.00 0.08 0.13 -0.75 4.39 3.84 3hbbD1 THR 332 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 3hbbD1 THR 332 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3hbbD1 GLU 333 H -0.10 0.08 -0.38 -0.55 8.60 7.66 3hbbD1 GLU 333 HA 0.06 0.18 0.78 -0.75 4.29 4.55 3hbbD1 GLU 333 HB2 -0.02 0.03 0.01 -0.04 2.09 2.06 3hbbD1 GLU 333 HB3 0.14 -0.01 0.07 -0.04 1.99 2.15 3hbbD1 GLU 333 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 3hbbD1 GLU 333 HG3 -0.00 -0.04 -0.17 -0.04 2.34 2.09 3hbbD1 TYR 334 H 0.06 0.29 -0.22 -0.55 8.29 7.87 3hbbD1 TYR 334 HA 0.20 -0.01 0.73 -0.75 4.56 4.73 3hbbD1 TYR 334 HB2 0.10 0.14 0.11 -0.04 3.06 3.38 3hbbD1 TYR 334 HB3 0.14 0.17 0.05 -0.04 2.98 3.29 3hbbD1 TYR 334 HD2 0.18 0.02 -0.04 -0.04 7.15 7.27 3hbbD1 TYR 334 HE2 0.09 0.18 -0.09 -0.04 6.85 6.99 3hbbD1 GLU 335 H 0.18 0.03 0.20 -0.55 8.60 8.47 3hbbD1 GLU 335 HA 0.09 0.07 0.57 -0.75 4.29 4.27 3hbbD1 GLU 335 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 3hbbD1 GLU 335 HB3 0.11 -0.11 0.10 -0.04 1.99 2.05 3hbbD1 GLU 335 HG2 0.13 0.11 0.02 -0.04 2.34 2.56 3hbbD1 GLU 335 HG3 0.06 0.01 0.11 -0.04 2.34 2.49 3hbbD1 GLU 336 H 0.10 0.08 0.16 -0.55 8.60 8.40 3hbbD1 GLU 336 HA 0.11 0.18 0.44 -0.75 4.29 4.27 3hbbD1 GLU 336 HB2 0.07 0.00 0.18 -0.04 2.09 2.31 3hbbD1 GLU 336 HB3 0.07 -0.03 0.15 -0.04 1.99 2.14 3hbbD1 GLU 336 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.26 3hbbD1 GLU 336 HG3 0.07 0.23 0.22 -0.04 2.34 2.82 3hbbD1 MET 337 H 0.09 0.65 0.29 -0.55 8.47 8.96 3hbbD1 MET 337 HA 0.01 0.02 0.41 -0.75 4.52 4.21 3hbbD1 MET 337 HB2 -0.19 0.36 0.40 -0.04 2.15 2.67 3hbbD1 MET 337 HB3 -0.36 -0.44 0.21 -0.04 2.03 1.40 3hbbD1 MET 337 HG2 -0.04 0.03 -0.35 -0.04 2.63 2.23 3hbbD1 MET 337 HG3 -0.17 -0.04 -0.08 -0.04 2.56 2.24 3hbbD1 MET 337 HE3 -0.09 -0.03 -0.27 -0.04 2.10 1.66 3hbbD1 ASP 338 H 0.12 0.45 -0.53 -0.55 8.40 7.89 3hbbD1 ASP 338 HA 0.05 0.02 0.77 -0.75 4.63 4.72 3hbbD1 ASP 338 HB2 0.00 -0.08 0.11 -0.04 2.71 2.70 3hbbD1 ASP 338 HB3 0.05 0.20 0.22 -0.04 2.70 3.13 3hbbD1 LEU 339 H -0.05 0.44 0.34 -0.55 8.37 8.55 3hbbD1 LEU 339 HA 0.05 0.19 0.52 -0.75 4.35 4.36 3hbbD1 LEU 339 HB2 -0.07 0.10 0.17 -0.04 1.64 1.80 3hbbD1 LEU 339 HB3 0.00 -0.10 0.18 -0.04 1.64 1.68 3hbbD1 LEU 339 HG 0.02 0.17 0.00 -0.04 1.64 1.79 3hbbD1 LEU 339 HD13 -0.32 -0.03 -0.04 -0.04 0.93 0.50 3hbbD1 LEU 339 HD23 0.23 -0.00 -0.16 -0.04 0.89 0.92 3hbbD1 GLY 340 H -0.50 -0.08 -0.13 -0.55 8.43 7.16 3hbbD1 GLY 340 HA2 -1.06 0.01 0.27 -0.51 4.01 2.72 3hbbD1 GLY 340 HA3 -0.33 0.44 0.68 -0.51 4.01 4.29 3hbbD1 PRO 341 HA -1.05 0.07 0.31 -0.51 4.44 3.26 3hbbD1 PRO 341 HB2 -0.30 -0.01 0.15 -0.04 2.28 2.07 3hbbD1 PRO 341 HB3 -0.99 0.05 0.04 -0.04 2.02 1.07 3hbbD1 PRO 341 HG2 -0.29 0.07 -0.07 -0.04 2.03 1.69 3hbbD1 PRO 341 HG3 -0.30 0.02 0.04 -0.04 2.03 1.76 3hbbD1 PRO 341 HD2 -0.32 0.44 -0.15 -0.04 3.68 3.61 3hbbD1 PRO 341 HD3 -0.89 0.05 0.08 -0.04 3.65 2.84 3hbbD1 VAL 342 H -0.34 0.55 -0.00 -0.55 8.24 7.89 3hbbD1 VAL 342 HA -0.20 0.17 0.40 -0.75 4.13 3.75 3hbbD1 VAL 342 HB -0.02 -0.12 0.08 -0.04 2.12 2.03 3hbbD1 VAL 342 HG13 -0.05 0.08 -0.02 -0.04 0.97 0.95 3hbbD1 VAL 342 HG23 -0.20 0.03 -0.04 -0.04 0.95 0.69 3hbbD1 TYR 343 H -0.49 0.15 0.11 -0.55 8.29 7.51 3hbbD1 TYR 343 HA -0.22 0.05 0.40 -0.75 4.56 4.03 3hbbD1 TYR 343 HB2 -0.53 -0.04 0.02 -0.04 3.06 2.48 3hbbD1 TYR 343 HB3 -1.42 0.06 0.06 -0.04 2.98 1.64 3hbbD1 TYR 343 HD2 -0.02 0.04 0.02 -0.04 7.15 7.14 3hbbD1 TYR 343 HE2 0.00 0.10 0.03 -0.04 6.85 6.93 3hbbD1 GLY 344 H -0.50 0.13 0.04 -0.55 8.43 7.55 3hbbD1 GLY 344 HA2 -0.85 -0.01 0.32 -0.51 4.01 2.97 3hbbD1 GLY 344 HA3 -0.44 0.17 0.42 -0.51 4.01 3.66 3hbbD1 PHE 345 H -0.10 0.44 -0.23 -0.55 8.34 7.89 3hbbD1 PHE 345 HA -0.01 0.10 0.44 -0.75 4.62 4.40 3hbbD1 PHE 345 HB2 -0.23 -0.00 -0.05 -0.04 3.15 2.82 3hbbD1 PHE 345 HB3 -0.21 0.06 -0.22 -0.04 3.06 2.65 3hbbD1 PHE 345 HD2 -0.19 0.04 -0.17 -0.04 7.28 6.92 3hbbD1 PHE 345 HE2 -0.98 0.07 -0.07 -0.04 7.38 6.36 3hbbD1 PHE 345 HZ -0.33 0.04 -0.27 -0.04 7.32 6.72 3hbbD1 GLN 346 H 0.08 0.41 -0.30 -0.55 8.47 8.11 3hbbD1 GLN 346 HA 0.17 -0.02 0.37 -0.75 4.36 4.13 3hbbD1 GLN 346 HB2 0.29 0.07 0.14 -0.04 2.15 2.60 3hbbD1 GLN 346 HB3 0.41 -0.00 0.14 -0.04 2.02 2.53 3hbbD1 GLN 346 HG2 0.03 0.15 -0.07 -0.04 2.40 2.47 3hbbD1 GLN 346 HG3 0.05 0.10 0.12 -0.04 2.39 2.61 3hbbD1 GLN 346 HE21 0.02 -0.07 0.01 -0.04 6.97 6.88 3hbbD1 GLN 346 HE22 -0.01 0.54 0.06 -0.04 7.69 8.24 3hbbD1 TRP 347 H 0.27 0.35 -0.24 -0.55 7.97 7.80 3hbbD1 TRP 347 HA 0.05 -0.02 0.43 -0.75 4.62 4.33 3hbbD1 TRP 347 HB2 -0.09 0.28 0.15 -0.04 3.23 3.53 3hbbD1 TRP 347 HB3 -0.24 -0.10 -0.03 -0.04 3.23 2.82 3hbbD1 TRP 347 HD1 0.24 0.04 -0.29 -0.04 7.22 7.16 3hbbD1 TRP 347 HE1 0.41 -0.03 -0.21 -0.04 10.20 10.32 3hbbD1 TRP 347 HE3 -0.13 0.08 -0.20 -0.04 7.59 7.31 3hbbD1 TRP 347 HZ2 0.35 -0.01 -0.13 -0.04 7.44 7.61 3hbbD1 TRP 347 HZ3 0.06 0.04 -0.10 -0.04 7.13 7.10 3hbbD1 TRP 347 HH2 0.02 -0.01 -0.09 -0.04 7.19 7.07 3hbbD1 ARG 348 H -0.03 0.49 -0.10 -0.55 8.46 8.27 3hbbD1 ARG 348 HA -0.15 -0.10 0.74 -0.75 4.34 4.08 3hbbD1 ARG 348 HB2 -0.58 0.10 0.02 -0.04 1.90 1.40 3hbbD1 ARG 348 HB3 -0.45 -0.05 0.06 -0.04 1.80 1.32 3hbbD1 ARG 348 HG2 -0.00 0.09 0.02 -0.04 1.67 1.74 3hbbD1 ARG 348 HG3 -0.09 0.10 -0.17 -0.04 1.67 1.47 3hbbD1 ARG 348 HD2 0.01 -0.19 -0.28 -0.04 3.22 2.73 3hbbD1 ARG 348 HD3 0.04 0.17 0.02 -0.04 3.22 3.41 3hbbD1 HIS 349 H -0.20 0.39 -0.08 -0.55 8.41 7.98 3hbbD1 HIS 349 HA -0.16 0.25 0.75 -0.75 4.63 4.72 3hbbD1 HIS 349 HB2 -1.60 0.01 0.17 -0.04 3.26 1.81 3hbbD1 HIS 349 HB3 -0.61 -0.03 0.15 -0.04 3.20 2.67 3hbbD1 HIS 349 HD2 -0.53 -0.01 0.02 -0.04 6.97 6.41 3hbbD1 HIS 349 HE1 -0.15 -0.20 -0.11 -0.04 7.75 7.25 3hbbD1 PHE 350 H 0.16 0.61 0.09 -0.55 8.34 8.66 3hbbD1 PHE 350 HA 0.07 -0.01 0.45 -0.75 4.62 4.37 3hbbD1 PHE 350 HB2 0.08 0.36 0.28 -0.04 3.15 3.83 3hbbD1 PHE 350 HB3 0.05 -0.17 0.22 -0.04 3.06 3.12 3hbbD1 PHE 350 HD2 0.10 0.05 -0.09 -0.04 7.28 7.29 3hbbD1 PHE 350 HE2 0.08 -0.01 -0.16 -0.04 7.38 7.25 3hbbD1 PHE 350 HZ 0.07 -0.02 -0.00 -0.04 7.32 7.32 3hbbD1 GLY 351 H -0.61 0.14 0.22 -0.55 8.43 7.63 3hbbD1 GLY 351 HA2 -0.31 -0.04 0.33 -0.51 4.01 3.49 3hbbD1 GLY 351 HA3 -0.10 0.02 0.37 -0.51 4.01 3.78 3hbbD1 ALA 352 H 0.05 0.49 -0.45 -0.55 8.40 7.94 3hbbD1 ALA 352 HA 0.10 -0.05 0.53 -0.75 4.34 4.17 3hbbD1 ALA 352 HB3 0.10 0.03 -0.18 -0.04 1.41 1.32 3hbbD1 ALA 353 H 0.11 0.07 0.13 -0.55 8.40 8.17 3hbbD1 ALA 353 HA 0.08 0.02 0.46 -0.75 4.34 4.15 3hbbD1 ALA 353 HB3 0.05 0.00 0.07 -0.04 1.41 1.50 3hbbD1 TYR 354 H 0.11 0.13 0.18 -0.55 8.29 8.16 3hbbD1 TYR 354 HA 0.01 0.13 0.74 -0.75 4.56 4.68 3hbbD1 TYR 354 HB2 -0.47 0.09 0.01 -0.04 3.06 2.65 3hbbD1 TYR 354 HB3 -0.17 0.02 0.06 -0.04 2.98 2.85 3hbbD1 TYR 354 HD2 -0.96 0.11 -0.20 -0.04 7.15 6.05 3hbbD1 TYR 354 HE2 -0.55 0.03 -0.19 -0.04 6.85 6.11 3hbbD1 THR 355 H -0.45 0.13 0.04 -0.55 8.28 7.45 3hbbD1 THR 355 HA -0.23 0.22 0.84 -0.75 4.39 4.47 3hbbD1 THR 355 HB -0.32 -0.01 0.02 -0.04 4.32 3.98 3hbbD1 THR 355 HG23 -0.11 0.02 -0.18 -0.04 1.22 0.91 3hbbD1 HIS 356 H -0.31 0.22 0.19 -0.55 8.41 7.97 3hbbD1 HIS 356 HA -0.15 0.20 0.57 -0.75 4.63 4.49 3hbbD1 HIS 356 HB2 -0.15 -0.03 0.02 -0.04 3.26 3.06 3hbbD1 HIS 356 HB3 -0.06 -0.12 0.16 -0.04 3.20 3.14 3hbbD1 HIS 356 HD2 -0.05 -0.03 -0.08 -0.04 6.97 6.76 3hbbD1 HIS 356 HE1 0.13 0.18 0.00 -0.04 7.75 8.03 3hbbD1 HIS 357 H 0.27 0.14 0.14 -0.55 8.41 8.41 3hbbD1 HIS 357 HA 0.08 0.16 0.36 -0.75 4.63 4.49 3hbbD1 HIS 357 HB2 0.07 -0.04 0.03 -0.04 3.26 3.28 3hbbD1 HIS 357 HB3 0.09 -0.01 0.07 -0.04 3.20 3.30 3hbbD1 HIS 357 HD2 -0.09 -0.00 0.14 -0.04 6.97 6.97 3hbbD1 HIS 357 HE1 -1.06 0.05 -0.01 -0.04 7.75 6.67 3hbbD1 ASP 358 H -0.88 0.00 -0.11 -0.55 8.40 6.87 3hbbD1 ASP 358 HA -0.26 0.16 0.41 -0.75 4.63 4.18 3hbbD1 ASP 358 HB2 -0.28 0.05 0.12 -0.04 2.71 2.56 3hbbD1 ASP 358 HB3 -0.77 -0.05 0.07 -0.04 2.70 1.91 3hbbD1 ALA 359 H -0.16 0.12 -0.58 -0.55 8.40 7.24 3hbbD1 ALA 359 HA -0.23 0.03 0.55 -0.75 4.34 3.93 3hbbD1 ALA 359 HB3 -0.42 0.02 0.06 -0.04 1.41 1.03 3hbbD1 ASN 360 H -0.32 0.09 0.16 -0.55 8.53 7.91 3hbbD1 ASN 360 HA -0.19 0.17 0.87 -0.75 4.76 4.86 3hbbD1 ASN 360 HB2 -0.15 0.04 0.10 -0.04 2.88 2.83 3hbbD1 ASN 360 HB3 -0.20 -0.01 0.16 -0.04 2.79 2.71 3hbbD1 ASN 360 HD21 -0.13 0.01 0.01 -0.04 7.03 6.87 3hbbD1 ASN 360 HD22 -0.12 0.02 -0.01 -0.04 7.74 7.59 3hbbD1 TYR 361 H -0.11 0.17 0.13 -0.55 8.29 7.94 3hbbD1 TYR 361 HA -0.21 0.22 0.80 -0.75 4.56 4.61 3hbbD1 TYR 361 HB2 -0.57 0.03 0.03 -0.04 3.06 2.52 3hbbD1 TYR 361 HB3 -0.77 0.05 0.12 -0.04 2.98 2.33 3hbbD1 TYR 361 HD2 -0.01 0.06 -0.08 -0.04 7.15 7.07 3hbbD1 TYR 361 HE2 -0.10 0.20 0.03 -0.04 6.85 6.95 3hbbD1 ASP 362 H -0.23 0.01 -0.07 -0.55 8.40 7.56 3hbbD1 ASP 362 HA -0.43 0.05 0.39 -0.75 4.63 3.88 3hbbD1 ASP 362 HB2 -0.38 -0.01 0.09 -0.04 2.71 2.37 3hbbD1 ASP 362 HB3 -1.56 0.01 -0.04 -0.04 2.70 1.08 3hbbD1 GLY 363 H -0.41 0.13 0.21 -0.55 8.43 7.82 3hbbD1 GLY 363 HA2 0.07 0.03 0.33 -0.51 4.01 3.93 3hbbD1 GLY 363 HA3 0.04 -0.01 0.40 -0.51 4.01 3.93 3hbbD1 GLN 364 H 0.05 0.35 -0.06 -0.55 8.47 8.26 3hbbD1 GLN 364 HA 0.04 0.09 0.93 -0.75 4.36 4.66 3hbbD1 GLN 364 HB2 -0.02 0.17 -0.05 -0.04 2.15 2.21 3hbbD1 GLN 364 HB3 0.06 -0.08 -0.06 -0.04 2.02 1.90 3hbbD1 GLN 364 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.29 3hbbD1 GLN 364 HG3 -0.03 0.11 -0.38 -0.04 2.39 2.05 3hbbD1 GLN 364 HE21 -0.09 0.03 0.03 -0.04 6.97 6.90 3hbbD1 GLN 364 HE22 0.13 -0.01 -0.02 -0.04 7.69 7.75 3hbbD1 GLY 365 H 0.07 0.03 0.07 -0.55 8.43 8.05 3hbbD1 GLY 365 HA2 0.09 0.02 0.20 -0.51 4.01 3.82 3hbbD1 GLY 365 HA3 0.07 0.13 0.26 -0.51 4.01 3.96 3hbbD1 VAL 366 H 0.19 0.39 0.13 -0.55 8.24 8.41 3hbbD1 VAL 366 HA 0.07 0.13 0.72 -0.75 4.13 4.30 3hbbD1 VAL 366 HB 0.12 -0.03 0.08 -0.04 2.12 2.24 3hbbD1 VAL 366 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 3hbbD1 VAL 366 HG23 0.15 0.03 -0.03 -0.04 0.95 1.06 3hbbD1 ASP 367 H 0.03 0.14 0.06 -0.55 8.40 8.08 3hbbD1 ASP 367 HA -0.06 0.27 0.79 -0.75 4.63 4.88 3hbbD1 ASP 367 HB2 -0.02 0.15 0.12 -0.04 2.71 2.91 3hbbD1 ASP 367 HB3 0.01 -0.09 0.25 -0.04 2.70 2.82 3hbbD1 GLN 368 H 0.02 0.60 0.12 -0.55 8.47 8.66 3hbbD1 GLN 368 HA 0.01 0.00 0.27 -0.75 4.36 3.89 3hbbD1 GLN 368 HB2 0.02 0.04 0.22 -0.04 2.15 2.39 3hbbD1 GLN 368 HB3 0.10 -0.03 0.09 -0.04 2.02 2.14 3hbbD1 GLN 368 HG2 0.01 -0.09 0.02 -0.04 2.40 2.30 3hbbD1 GLN 368 HG3 0.10 0.26 0.14 -0.04 2.39 2.86 3hbbD1 GLN 368 HE21 0.28 0.29 0.20 -0.04 6.97 7.71 3hbbD1 GLN 368 HE22 0.32 0.61 0.26 -0.04 7.69 8.83 3hbbD1 ILE 369 H -0.11 0.35 -0.02 -0.55 8.25 7.93 3hbbD1 ILE 369 HA -0.19 0.04 0.38 -0.75 4.18 3.66 3hbbD1 ILE 369 HB -0.10 0.05 0.04 -0.04 1.89 1.84 3hbbD1 ILE 369 HG12 -0.21 0.04 -0.04 -0.04 1.49 1.24 3hbbD1 ILE 369 HG13 -0.42 -0.00 -0.02 -0.04 1.21 0.73 3hbbD1 ILE 369 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.68 3hbbD1 ILE 369 HD13 -1.05 -0.02 -0.06 -0.04 0.88 -0.29 3hbbD1 LYS 370 H -0.05 0.14 -0.21 -0.55 8.42 7.75 3hbbD1 LYS 370 HA -0.03 0.03 0.34 -0.75 4.32 3.91 3hbbD1 LYS 370 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 3hbbD1 LYS 370 HB3 -0.00 0.08 0.09 -0.04 1.79 1.92 3hbbD1 LYS 370 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 3hbbD1 LYS 370 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3hbbD1 LYS 370 HD2 0.04 0.09 -0.11 -0.04 1.69 1.66 3hbbD1 LYS 370 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 3hbbD1 LYS 370 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 3hbbD1 LYS 370 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.92 3hbbD1 ALA 371 H -0.01 0.52 -0.12 -0.55 8.40 8.24 3hbbD1 ALA 371 HA -0.01 -0.01 0.42 -0.75 4.34 3.99 3hbbD1 ALA 371 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 3hbbD1 ILE 372 H -0.02 0.66 -0.09 -0.55 8.25 8.25 3hbbD1 ILE 372 HA -0.02 -0.04 0.43 -0.75 4.18 3.79 3hbbD1 ILE 372 HB -0.08 0.13 0.12 -0.04 1.89 2.02 3hbbD1 ILE 372 HG12 0.11 -0.11 -0.12 -0.04 1.49 1.33 3hbbD1 ILE 372 HG13 0.06 0.09 -0.01 -0.04 1.21 1.31 3hbbD1 ILE 372 HG23 -0.25 -0.01 -0.18 -0.04 0.93 0.45 3hbbD1 ILE 372 HD13 0.35 -0.03 -0.33 -0.04 0.88 0.84 3hbbD1 VAL 373 H -0.09 0.60 -0.07 -0.55 8.24 8.13 3hbbD1 VAL 373 HA -0.12 0.02 0.34 -0.75 4.13 3.62 3hbbD1 VAL 373 HB -0.05 0.09 0.14 -0.04 2.12 2.26 3hbbD1 VAL 373 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.76 3hbbD1 VAL 373 HG23 -0.10 0.03 -0.03 -0.04 0.95 0.81 3hbbD1 GLU 374 H -0.04 0.53 -0.20 -0.55 8.60 8.35 3hbbD1 GLU 374 HA -0.03 0.06 0.49 -0.75 4.29 4.05 3hbbD1 GLU 374 HB2 -0.01 0.10 0.17 -0.04 2.09 2.30 3hbbD1 GLU 374 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.88 3hbbD1 GLU 374 HG2 -0.01 0.20 0.02 -0.04 2.34 2.51 3hbbD1 GLU 374 HG3 -0.00 -0.08 -0.01 -0.04 2.34 2.21 3hbbD1 THR 375 H -0.03 0.55 -0.06 -0.55 8.28 8.20 3hbbD1 THR 375 HA -0.02 -0.05 0.45 -0.75 4.39 4.02 3hbbD1 THR 375 HB -0.02 0.08 0.11 -0.04 4.32 4.45 3hbbD1 THR 375 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.15 3hbbD1 LEU 376 H -0.06 0.66 -0.10 -0.55 8.37 8.32 3hbbD1 LEU 376 HA -0.04 -0.02 0.23 -0.75 4.35 3.76 3hbbD1 LEU 376 HB2 -0.09 0.13 0.06 -0.04 1.64 1.70 3hbbD1 LEU 376 HB3 -0.07 0.00 -0.09 -0.04 1.64 1.44 3hbbD1 LEU 376 HG -0.10 0.04 -0.02 -0.04 1.64 1.52 3hbbD1 LEU 376 HD13 -0.30 -0.02 -0.18 -0.04 0.93 0.39 3hbbD1 LEU 376 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.70 3hbbD1 LYS 377 H -0.04 0.32 -0.32 -0.55 8.42 7.82 3hbbD1 LYS 377 HA -0.03 0.13 0.43 -0.75 4.32 4.10 3hbbD1 LYS 377 HB2 -0.03 0.07 0.16 -0.04 1.87 2.03 3hbbD1 LYS 377 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.68 3hbbD1 LYS 377 HG2 -0.04 0.11 0.12 -0.04 1.46 1.62 3hbbD1 LYS 377 HG3 -0.04 0.12 0.14 -0.04 1.46 1.64 3hbbD1 LYS 377 HD2 -0.03 -0.13 0.05 -0.04 1.69 1.55 3hbbD1 LYS 377 HD3 -0.03 0.07 0.11 -0.04 1.68 1.78 3hbbD1 LYS 377 HE2 -0.03 0.07 -0.00 -0.04 2.99 2.98 3hbbD1 LYS 377 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.92 3hbbD1 THR 378 H -0.02 0.21 -0.39 -0.55 8.28 7.53 3hbbD1 THR 378 HA -0.02 0.19 1.03 -0.75 4.39 4.84 3hbbD1 THR 378 HB -0.01 -0.10 0.02 -0.04 4.32 4.18 3hbbD1 THR 378 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 3hbbD1 ASN 379 H -0.02 0.50 0.17 -0.55 8.53 8.63 3hbbD1 ASN 379 HA -0.02 0.19 1.00 -0.75 4.76 5.17 3hbbD1 ASN 379 HB2 -0.01 0.01 -0.00 -0.04 2.88 2.84 3hbbD1 ASN 379 HB3 -0.01 -0.00 0.22 -0.04 2.79 2.95 3hbbD1 ASN 379 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 3hbbD1 ASN 379 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 3hbbD1 PRO 380 HA -0.04 0.13 0.36 -0.51 4.44 4.37 3hbbD1 PRO 380 HB2 -0.06 -0.07 -0.05 -0.04 2.28 2.06 3hbbD1 PRO 380 HB3 -0.04 0.07 0.08 -0.04 2.02 2.08 3hbbD1 PRO 380 HG2 -0.03 -0.05 0.01 -0.04 2.03 1.92 3hbbD1 PRO 380 HG3 -0.03 0.35 -0.06 -0.04 2.03 2.25 3hbbD1 PRO 380 HD2 -0.03 -0.04 0.13 -0.04 3.68 3.71 3hbbD1 PRO 380 HD3 -0.03 0.42 -0.22 -0.04 3.65 3.79 3hbbD1 ASP 381 H -0.04 0.08 -0.32 -0.55 8.40 7.57 3hbbD1 ASP 381 HA -0.10 0.17 0.61 -0.75 4.63 4.55 3hbbD1 ASP 381 HB2 -0.03 -0.02 0.02 -0.04 2.71 2.64 3hbbD1 ASP 381 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.69 3hbbD1 ASP 382 H -0.03 0.35 -0.36 -0.55 8.40 7.82 3hbbD1 ASP 382 HA -0.00 -0.05 0.35 -0.75 4.63 4.17 3hbbD1 ASP 382 HB2 -0.01 0.15 0.14 -0.04 2.71 2.95 3hbbD1 ASP 382 HB3 0.00 0.06 0.07 -0.04 2.70 2.80 3hbbD1 ARG 383 H 0.01 0.10 0.20 -0.55 8.46 8.21 3hbbD1 ARG 383 HA 0.04 0.28 0.74 -0.75 4.34 4.65 3hbbD1 ARG 383 HB2 0.02 -0.04 0.08 -0.04 1.90 1.91 3hbbD1 ARG 383 HB3 0.03 0.00 0.18 -0.04 1.80 1.97 3hbbD1 ARG 383 HG2 0.05 0.03 0.03 -0.04 1.67 1.73 3hbbD1 ARG 383 HG3 0.02 0.14 0.05 -0.04 1.67 1.84 3hbbD1 ARG 383 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 3hbbD1 ARG 383 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 3hbbD1 ARG 384 H 0.02 0.06 -0.19 -0.55 8.46 7.79 3hbbD1 ARG 384 HA 0.01 0.23 0.82 -0.75 4.34 4.64 3hbbD1 ARG 384 HB2 0.01 -0.01 0.04 -0.04 1.90 1.91 3hbbD1 ARG 384 HB3 0.01 0.03 0.17 -0.04 1.80 1.97 3hbbD1 ARG 384 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 3hbbD1 ARG 384 HG3 0.01 0.06 -0.10 -0.04 1.67 1.60 3hbbD1 ARG 384 HD2 0.01 -0.17 -0.03 -0.04 3.22 2.99 3hbbD1 ARG 384 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 3hbbD1 MET 385 H 0.05 0.22 -0.38 -0.55 8.47 7.82 3hbbD1 MET 385 HA 0.07 0.07 0.37 -0.75 4.52 4.28 3hbbD1 MET 385 HB2 0.13 0.15 0.19 -0.04 2.15 2.58 3hbbD1 MET 385 HB3 0.14 -0.03 0.09 -0.04 2.03 2.19 3hbbD1 MET 385 HG2 0.03 -0.05 -0.06 -0.04 2.63 2.51 3hbbD1 MET 385 HG3 0.04 -0.04 -0.08 -0.04 2.56 2.43 3hbbD1 MET 385 HE3 0.05 0.05 -0.10 -0.04 2.10 2.06 3hbbD1 LEU 386 H 0.07 0.52 0.29 -0.55 8.37 8.71 3hbbD1 LEU 386 HA 0.11 0.09 0.86 -0.75 4.35 4.66 3hbbD1 LEU 386 HB2 -0.11 0.23 0.13 -0.04 1.64 1.85 3hbbD1 LEU 386 HB3 -0.01 -0.04 -0.22 -0.04 1.64 1.33 3hbbD1 LEU 386 HG -0.01 0.02 -0.03 -0.04 1.64 1.57 3hbbD1 LEU 386 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.58 3hbbD1 LEU 386 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 3hbbD1 PHE 387 H -0.19 0.33 0.29 -0.55 8.34 8.22 3hbbD1 PHE 387 HA -0.05 0.22 0.97 -0.75 4.62 5.01 3hbbD1 PHE 387 HB2 -0.09 0.02 0.14 -0.04 3.15 3.17 3hbbD1 PHE 387 HB3 -0.06 0.01 -0.09 -0.04 3.06 2.89 3hbbD1 PHE 387 HD2 -0.18 0.04 -0.21 -0.04 7.28 6.89 3hbbD1 PHE 387 HE2 -0.76 0.00 -0.19 -0.04 7.38 6.39 3hbbD1 PHE 387 HZ -0.65 -0.01 -0.15 -0.04 7.32 6.46 3hbbD1 THR 388 H 0.24 0.32 0.20 -0.55 8.28 8.49 3hbbD1 THR 388 HA 0.07 0.15 0.84 -0.75 4.39 4.69 3hbbD1 THR 388 HB 0.02 0.06 -0.04 -0.04 4.32 4.31 3hbbD1 THR 388 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 3hbbD1 ALA 389 H 0.35 0.62 0.30 -0.55 8.40 9.13 3hbbD1 ALA 389 HA 0.42 0.21 0.85 -0.75 4.34 5.06 3hbbD1 ALA 389 HB3 0.34 -0.01 0.10 -0.04 1.41 1.80 3hbbD1 TRP 390 H 0.43 0.18 0.12 -0.55 7.97 8.15 3hbbD1 TRP 390 HA 0.07 0.08 0.52 -0.75 4.62 4.54 3hbbD1 TRP 390 HB2 0.08 -0.02 0.14 -0.04 3.23 3.40 3hbbD1 TRP 390 HB3 0.08 0.02 0.21 -0.04 3.23 3.50 3hbbD1 TRP 390 HD1 0.05 -0.01 -0.03 -0.04 7.22 7.19 3hbbD1 TRP 390 HE1 0.04 -0.00 -0.03 -0.04 10.20 10.16 3hbbD1 TRP 390 HE3 0.06 -0.04 -0.01 -0.04 7.59 7.55 3hbbD1 TRP 390 HZ2 0.04 -0.00 -0.02 -0.04 7.44 7.42 3hbbD1 TRP 390 HZ3 0.06 0.17 -0.01 -0.04 7.13 7.31 3hbbD1 TRP 390 HH2 0.05 -0.00 -0.02 -0.04 7.19 7.18 3hbbD1 ASN 391 H -0.20 0.37 0.23 -0.55 8.53 8.38 3hbbD1 ASN 391 HA 0.12 0.24 0.93 -0.75 4.76 5.29 3hbbD1 ASN 391 HB2 -0.08 0.09 -0.08 -0.04 2.88 2.77 3hbbD1 ASN 391 HB3 -0.20 0.04 0.22 -0.04 2.79 2.82 3hbbD1 ASN 391 HD21 -0.69 0.03 0.08 -0.04 7.03 6.41 3hbbD1 ASN 391 HD22 -1.09 -0.01 0.10 -0.04 7.74 6.70 3hbbD1 PRO 392 HA -0.27 0.07 0.35 -0.51 4.44 4.08 3hbbD1 PRO 392 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 3hbbD1 PRO 392 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 3hbbD1 PRO 392 HG2 0.12 0.05 0.08 -0.04 2.03 2.24 3hbbD1 PRO 392 HG3 0.16 0.05 0.05 -0.04 2.03 2.25 3hbbD1 PRO 392 HD2 0.12 0.13 0.24 -0.04 3.68 4.13 3hbbD1 PRO 392 HD3 0.02 0.22 -0.19 -0.04 3.65 3.66 3hbbD1 SER 393 H -0.07 0.06 -0.27 -0.55 8.46 7.64 3hbbD1 SER 393 HA -0.06 0.10 0.45 -0.75 4.49 4.22 3hbbD1 SER 393 HB2 -0.09 -0.03 0.04 -0.04 3.95 3.84 3hbbD1 SER 393 HB3 -0.05 0.05 0.02 -0.04 3.93 3.91 3hbbD1 ALA 394 H -0.17 0.11 -0.06 -0.55 8.40 7.74 3hbbD1 ALA 394 HA -0.12 0.08 0.54 -0.75 4.34 4.09 3hbbD1 ALA 394 HB3 -0.18 0.01 0.11 -0.04 1.41 1.31 3hbbD1 LEU 395 H -0.22 0.32 -0.30 -0.55 8.37 7.62 3hbbD1 LEU 395 HA -0.24 -0.04 0.15 -0.75 4.35 3.47 3hbbD1 LEU 395 HB2 -0.30 0.17 0.10 -0.04 1.64 1.57 3hbbD1 LEU 395 HB3 -0.23 0.02 -0.05 -0.04 1.64 1.33 3hbbD1 LEU 395 HG -0.55 -0.03 0.00 -0.04 1.64 1.02 3hbbD1 LEU 395 HD13 -0.88 -0.03 -0.20 -0.04 0.93 -0.21 3hbbD1 LEU 395 HD23 -0.95 -0.02 -0.04 -0.04 0.89 -0.16 3hbbD1 PRO 396 HA -0.06 0.08 0.45 -0.51 4.44 4.40 3hbbD1 PRO 396 HB2 -0.06 0.03 -0.04 -0.04 2.28 2.18 3hbbD1 PRO 396 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 3hbbD1 PRO 396 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 3hbbD1 PRO 396 HG3 -0.06 -0.03 0.05 -0.04 2.03 1.95 3hbbD1 PRO 396 HD2 -0.10 0.30 -0.27 -0.04 3.68 3.56 3hbbD1 PRO 396 HD3 -0.12 0.15 0.07 -0.04 3.65 3.71 3hbbD1 ARG 397 H -0.08 0.48 -0.27 -0.55 8.46 8.03 3hbbD1 ARG 397 HA -0.03 0.08 0.58 -0.75 4.34 4.22 3hbbD1 ARG 397 HB2 -0.08 0.11 0.11 -0.04 1.90 1.99 3hbbD1 ARG 397 HB3 0.03 -0.11 0.14 -0.04 1.80 1.82 3hbbD1 ARG 397 HG2 -0.05 0.07 0.04 -0.04 1.67 1.69 3hbbD1 ARG 397 HG3 -0.02 -0.07 0.06 -0.04 1.67 1.59 3hbbD1 ARG 397 HD2 -0.05 0.04 -0.19 -0.04 3.22 2.97 3hbbD1 ARG 397 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.08 3hbbD1 MET 398 H -0.06 0.41 -0.34 -0.55 8.47 7.92 3hbbD1 MET 398 HA -0.05 0.07 0.71 -0.75 4.52 4.49 3hbbD1 MET 398 HB2 -0.06 0.11 -0.13 -0.04 2.15 2.03 3hbbD1 MET 398 HB3 -0.04 -0.09 -0.01 -0.04 2.03 1.86 3hbbD1 MET 398 HG2 -0.19 -0.08 -0.45 -0.04 2.63 1.87 3hbbD1 MET 398 HG3 -0.16 0.15 -0.27 -0.04 2.56 2.24 3hbbD1 MET 398 HE3 -0.19 0.06 -0.02 -0.04 2.10 1.90 3hbbD1 ALA 399 H 0.11 0.49 0.25 -0.55 8.40 8.71 3hbbD1 ALA 399 HA 0.26 0.10 0.52 -0.75 4.34 4.46 3hbbD1 ALA 399 HB3 0.35 -0.02 0.14 -0.04 1.41 1.84 3hbbD1 LEU 400 H 0.17 0.14 -0.16 -0.55 8.37 7.98 3hbbD1 LEU 400 HA 0.21 0.19 0.67 -0.75 4.35 4.67 3hbbD1 LEU 400 HB2 0.36 -0.06 -0.30 -0.04 1.64 1.60 3hbbD1 LEU 400 HB3 0.38 -0.08 -0.11 -0.04 1.64 1.78 3hbbD1 LEU 400 HG 0.20 0.13 0.05 -0.04 1.64 1.98 3hbbD1 LEU 400 HD13 0.18 0.00 0.01 -0.04 0.93 1.08 3hbbD1 LEU 400 HD23 0.14 -0.04 -0.05 -0.04 0.89 0.90 3hbbD1 PRO 401 HA -0.10 0.15 0.66 -0.51 4.44 4.63 3hbbD1 PRO 401 HB2 0.27 -0.00 -0.07 -0.04 2.28 2.43 3hbbD1 PRO 401 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 3hbbD1 PRO 401 HG2 0.14 -0.01 0.03 -0.04 2.03 2.14 3hbbD1 PRO 401 HG3 0.00 0.12 -0.00 -0.04 2.03 2.11 3hbbD1 PRO 401 HD2 0.15 0.01 0.17 -0.04 3.68 3.97 3hbbD1 PRO 401 HD3 0.11 0.24 0.08 -0.04 3.65 4.03 3hbbD1 PRO 402 HA -0.18 0.00 0.49 -0.51 4.44 4.24 3hbbD1 PRO 402 HB2 0.13 0.03 -0.30 -0.04 2.28 2.10 3hbbD1 PRO 402 HB3 -0.68 -0.01 0.06 -0.04 2.02 1.34 3hbbD1 PRO 402 HG2 0.54 -0.02 -0.05 -0.04 2.03 2.47 3hbbD1 PRO 402 HG3 0.04 0.12 -0.19 -0.04 2.03 1.96 3hbbD1 PRO 402 HD2 -0.20 0.09 0.20 -0.04 3.68 3.72 3hbbD1 PRO 402 HD3 -0.22 0.20 0.16 -0.04 3.65 3.74 3hbbD1 CYS 403 H 0.41 0.08 0.13 -0.55 8.50 8.57 3hbbD1 CYS 403 HA 0.26 0.12 0.80 -0.75 4.58 5.01 3hbbD1 CYS 403 HB2 0.44 -0.12 0.22 -0.04 2.97 3.48 3hbbD1 CYS 403 HB3 0.29 0.10 0.08 -0.04 2.97 3.40 3hbbD1 HIS 404 H 0.46 0.10 0.11 -0.55 8.41 8.54 3hbbD1 HIS 404 HA 0.15 0.18 0.76 -0.75 4.63 4.97 3hbbD1 HIS 404 HB2 0.15 0.08 -0.01 -0.04 3.26 3.44 3hbbD1 HIS 404 HB3 0.15 0.01 0.05 -0.04 3.20 3.37 3hbbD1 HIS 404 HD2 0.30 -0.05 0.10 -0.04 6.97 7.27 3hbbD1 HIS 404 HE1 -0.47 0.03 -0.02 -0.04 7.75 7.24 3hbbD1 LEU 405 H 0.24 0.53 0.27 -0.55 8.37 8.86 3hbbD1 LEU 405 HA 0.33 0.11 0.70 -0.75 4.35 4.73 3hbbD1 LEU 405 HB2 0.38 -0.13 0.09 -0.04 1.64 1.94 3hbbD1 LEU 405 HB3 0.37 0.08 -0.28 -0.04 1.64 1.77 3hbbD1 LEU 405 HG 0.22 0.13 0.11 -0.04 1.64 2.05 3hbbD1 LEU 405 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.73 3hbbD1 LEU 405 HD23 -0.28 0.02 -0.00 -0.04 0.89 0.59 3hbbD1 LEU 406 H 0.10 0.25 0.16 -0.55 8.37 8.33 3hbbD1 LEU 406 HA -0.17 0.23 0.88 -0.75 4.35 4.54 3hbbD1 LEU 406 HB2 -0.02 0.02 -0.19 -0.04 1.64 1.42 3hbbD1 LEU 406 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.55 3hbbD1 LEU 406 HG -0.14 0.19 0.01 -0.04 1.64 1.66 3hbbD1 LEU 406 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 3hbbD1 LEU 406 HD23 -0.12 -0.01 -0.36 -0.04 0.89 0.36 3hbbD1 ALA 407 H -0.67 0.63 0.32 -0.55 8.40 8.13 3hbbD1 ALA 407 HA -0.32 0.32 1.00 -0.75 4.34 4.60 3hbbD1 ALA 407 HB3 -0.58 -0.02 -0.05 -0.04 1.41 0.71 3hbbD1 GLN 408 H -0.29 0.67 0.39 -0.55 8.47 8.69 3hbbD1 GLN 408 HA -0.12 0.20 1.05 -0.75 4.36 4.74 3hbbD1 GLN 408 HB2 -0.09 -0.03 -0.06 -0.04 2.15 1.93 3hbbD1 GLN 408 HB3 -0.10 -0.08 0.10 -0.04 2.02 1.90 3hbbD1 GLN 408 HG2 0.03 0.07 -0.27 -0.04 2.40 2.19 3hbbD1 GLN 408 HG3 0.03 0.08 -0.07 -0.04 2.39 2.38 3hbbD1 GLN 408 HE21 0.03 -0.07 -0.02 -0.04 6.97 6.87 3hbbD1 GLN 408 HE22 0.07 0.10 -0.02 -0.04 7.69 7.80 3hbbD1 PHE 409 H 0.20 0.70 0.35 -0.55 8.34 9.04 3hbbD1 PHE 409 HA 0.08 0.21 1.13 -0.75 4.62 5.28 3hbbD1 PHE 409 HB2 0.05 0.01 0.08 -0.04 3.15 3.25 3hbbD1 PHE 409 HB3 0.06 0.04 0.09 -0.04 3.06 3.21 3hbbD1 PHE 409 HD2 0.08 0.12 -0.09 -0.04 7.28 7.35 3hbbD1 PHE 409 HE2 0.22 -0.04 -0.16 -0.04 7.38 7.36 3hbbD1 PHE 409 HZ 0.17 -0.05 -0.17 -0.04 7.32 7.23 3hbbD1 TYR 410 H 0.32 0.62 0.37 -0.55 8.29 9.05 3hbbD1 TYR 410 HA 0.07 0.16 0.77 -0.75 4.56 4.80 3hbbD1 TYR 410 HB2 0.03 0.03 -0.30 -0.04 3.06 2.78 3hbbD1 TYR 410 HB3 0.04 -0.10 -0.03 -0.04 2.98 2.85 3hbbD1 TYR 410 HD2 0.02 -0.02 -0.17 -0.04 7.15 6.94 3hbbD1 TYR 410 HE2 0.01 -0.05 -0.10 -0.04 6.85 6.68 3hbbD1 VAL 411 H -0.43 0.29 0.23 -0.55 8.24 7.77 3hbbD1 VAL 411 HA 0.00 0.41 1.15 -0.75 4.13 4.94 3hbbD1 VAL 411 HB -0.12 0.19 0.16 -0.04 2.12 2.30 3hbbD1 VAL 411 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 3hbbD1 VAL 411 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 3hbbD1 SER 412 H 0.03 0.68 0.27 -0.55 8.46 8.89 3hbbD1 SER 412 HA -0.05 0.05 0.46 -0.75 4.49 4.19 3hbbD1 SER 412 HB2 0.09 -0.02 0.02 -0.04 3.95 4.00 3hbbD1 SER 412 HB3 0.10 0.10 0.09 -0.04 3.93 4.18 3hbbD1 ASN 413 H -0.00 0.16 0.12 -0.55 8.53 8.26 3hbbD1 ASN 413 HA 0.01 0.03 0.34 -0.75 4.76 4.39 3hbbD1 ASN 413 HB2 0.03 0.14 0.07 -0.04 2.88 3.08 3hbbD1 ASN 413 HB3 0.02 0.03 0.19 -0.04 2.79 2.98 3hbbD1 ASN 413 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 3hbbD1 ASN 413 HD22 0.03 0.05 -0.09 -0.04 7.74 7.70 3hbbD1 GLY 414 H -0.01 0.04 -0.19 -0.55 8.43 7.73 3hbbD1 GLY 414 HA2 -0.00 0.06 0.26 -0.51 4.01 3.81 3hbbD1 GLY 414 HA3 0.00 0.08 0.44 -0.51 4.01 4.02 3hbbD1 GLU 415 H 0.03 0.27 -0.47 -0.55 8.60 7.89 3hbbD1 GLU 415 HA 0.04 0.33 0.96 -0.75 4.29 4.86 3hbbD1 GLU 415 HB2 0.06 0.09 0.09 -0.04 2.09 2.29 3hbbD1 GLU 415 HB3 0.06 -0.08 -0.18 -0.04 1.99 1.75 3hbbD1 GLU 415 HG2 0.04 0.06 -0.13 -0.04 2.34 2.27 3hbbD1 GLU 415 HG3 0.03 0.13 -0.13 -0.04 2.34 2.33 3hbbD1 LEU 416 H 0.06 0.84 0.24 -0.55 8.37 8.97 3hbbD1 LEU 416 HA 0.11 0.27 1.01 -0.75 4.35 4.99 3hbbD1 LEU 416 HB2 0.05 0.01 -0.02 -0.04 1.64 1.64 3hbbD1 LEU 416 HB3 0.09 -0.02 0.13 -0.04 1.64 1.80 3hbbD1 LEU 416 HG 0.29 0.03 -0.20 -0.04 1.64 1.72 3hbbD1 LEU 416 HD13 0.06 0.02 -0.07 -0.04 0.93 0.90 3hbbD1 LEU 416 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 3hbbD1 SER 417 H 0.21 0.59 0.36 -0.55 8.46 9.08 3hbbD1 SER 417 HA 0.12 0.17 1.07 -0.75 4.49 5.09 3hbbD1 SER 417 HB2 0.24 0.03 0.07 -0.04 3.95 4.25 3hbbD1 SER 417 HB3 0.05 -0.01 0.03 -0.04 3.93 3.95 3hbbD1 CYS 418 H 0.05 0.56 0.39 -0.55 8.50 8.95 3hbbD1 CYS 418 HA -0.12 0.28 0.96 -0.75 4.58 4.95 3hbbD1 CYS 418 HB2 -0.05 0.06 -0.10 -0.04 2.97 2.84 3hbbD1 CYS 418 HB3 0.05 -0.00 0.05 -0.04 2.97 3.03 3hbbD1 MET 419 H -0.18 0.73 0.36 -0.55 8.47 8.84 3hbbD1 MET 419 HA -0.08 0.28 1.29 -0.75 4.52 5.26 3hbbD1 MET 419 HB2 -0.07 -0.04 0.02 -0.04 2.15 2.02 3hbbD1 MET 419 HB3 -0.09 -0.02 0.13 -0.04 2.03 2.00 3hbbD1 MET 419 HG2 -0.05 -0.06 -0.43 -0.04 2.63 2.05 3hbbD1 MET 419 HG3 -0.04 0.14 -0.05 -0.04 2.56 2.57 3hbbD1 MET 419 HE3 -0.04 -0.01 -0.15 -0.04 2.10 1.87 3hbbD1 LEU 420 H -0.13 0.67 0.41 -0.55 8.37 8.78 3hbbD1 LEU 420 HA -0.26 0.23 1.09 -0.75 4.35 4.65 3hbbD1 LEU 420 HB2 -0.73 0.01 0.01 -0.04 1.64 0.89 3hbbD1 LEU 420 HB3 -0.40 0.04 0.16 -0.04 1.64 1.40 3hbbD1 LEU 420 HG -0.27 -0.06 -0.40 -0.04 1.64 0.88 3hbbD1 LEU 420 HD13 -0.72 0.01 -0.08 -0.04 0.93 0.10 3hbbD1 LEU 420 HD23 -0.85 -0.02 -0.10 -0.04 0.89 -0.12 3hbbD1 TYR 421 H -0.02 0.79 0.36 -0.55 8.29 8.87 3hbbD1 TYR 421 HA -0.02 0.22 1.04 -0.75 4.56 5.04 3hbbD1 TYR 421 HB2 -0.08 0.03 -0.02 -0.04 3.06 2.94 3hbbD1 TYR 421 HB3 -0.08 -0.06 0.14 -0.04 2.98 2.94 3hbbD1 TYR 421 HD2 -0.07 -0.06 -0.25 -0.04 7.15 6.74 3hbbD1 TYR 421 HE2 -0.10 -0.03 -0.16 -0.04 6.85 6.53 3hbbD1 GLN 422 H -0.35 0.78 0.25 -0.55 8.47 8.60 3hbbD1 GLN 422 HA 0.10 0.22 1.02 -0.75 4.36 4.94 3hbbD1 GLN 422 HB2 0.16 -0.01 -0.12 -0.04 2.15 2.15 3hbbD1 GLN 422 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 3hbbD1 GLN 422 HG2 0.12 0.00 -0.42 -0.04 2.40 2.07 3hbbD1 GLN 422 HG3 0.24 -0.11 -0.45 -0.04 2.39 2.04 3hbbD1 GLN 422 HE21 0.19 -0.10 -0.12 -0.04 6.97 6.90 3hbbD1 GLN 422 HE22 0.24 0.04 0.01 -0.04 7.69 7.94 3hbbD1 ARG 423 H 0.11 0.62 0.26 -0.55 8.46 8.90 3hbbD1 ARG 423 HA 0.02 0.06 0.49 -0.75 4.34 4.15 3hbbD1 ARG 423 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 3hbbD1 ARG 423 HB3 0.04 0.03 0.11 -0.04 1.80 1.94 3hbbD1 ARG 423 HG2 0.13 0.20 0.30 -0.04 1.67 2.26 3hbbD1 ARG 423 HG3 0.13 -0.10 0.10 -0.04 1.67 1.76 3hbbD1 ARG 423 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 3hbbD1 ARG 423 HD3 -0.28 -0.01 0.04 -0.04 3.22 2.93 3hbbD1 SER 424 H 0.12 0.20 0.02 -0.55 8.46 8.26 3hbbD1 SER 424 HA 0.16 0.30 0.89 -0.75 4.49 5.09 3hbbD1 SER 424 HB2 0.13 0.05 -0.09 -0.04 3.95 4.00 3hbbD1 SER 424 HB3 0.18 -0.04 0.10 -0.04 3.93 4.14 3hbbD1 CYS 425 H 0.15 0.67 0.16 -0.55 8.50 8.94 3hbbD1 CYS 425 HA 0.07 0.11 0.91 -0.75 4.58 4.92 3hbbD1 CYS 425 HB2 -0.07 -0.02 0.05 -0.04 2.97 2.89 3hbbD1 CYS 425 HB3 -0.02 0.01 -0.14 -0.04 2.97 2.77 3hbbD1 ASP 426 H 0.01 0.17 0.11 -0.55 8.40 8.13 3hbbD1 ASP 426 HA -0.59 0.27 0.82 -0.75 4.63 4.37 3hbbD1 ASP 426 HB2 0.23 0.14 0.13 -0.04 2.71 3.16 3hbbD1 ASP 426 HB3 0.09 -0.10 0.30 -0.04 2.70 2.94 3hbbD1 MET 427 H -0.16 0.77 0.36 -0.55 8.47 8.90 3hbbD1 MET 427 HA 0.14 0.01 0.25 -0.75 4.52 4.16 3hbbD1 MET 427 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 3hbbD1 MET 427 HB3 -0.02 0.05 -0.01 -0.04 2.03 2.01 3hbbD1 MET 427 HG2 -0.11 0.14 0.02 -0.04 2.63 2.65 3hbbD1 MET 427 HG3 -0.08 0.03 -0.17 -0.04 2.56 2.29 3hbbD1 MET 427 HE3 -0.09 0.01 -0.09 -0.04 2.10 1.89 3hbbD1 GLY 428 H 0.13 -0.03 -0.24 -0.55 8.43 7.75 3hbbD1 GLY 428 HA2 0.19 0.17 0.41 -0.51 4.01 4.27 3hbbD1 GLY 428 HA3 0.26 -0.06 0.28 -0.51 4.01 3.98 3hbbD1 LEU 429 H 0.13 -0.11 -0.04 -0.55 8.37 7.81 3hbbD1 LEU 429 HA 0.13 0.33 0.99 -0.75 4.35 5.05 3hbbD1 LEU 429 HB2 0.07 -0.10 0.05 -0.04 1.64 1.63 3hbbD1 LEU 429 HB3 0.02 0.01 -0.05 -0.04 1.64 1.57 3hbbD1 LEU 429 HG 0.09 0.19 -0.10 -0.04 1.64 1.77 3hbbD1 LEU 429 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 3hbbD1 LEU 429 HD23 0.06 -0.00 0.01 -0.04 0.89 0.92 3hbbD1 GLY 430 H 0.08 -0.02 0.18 -0.55 8.43 8.13 3hbbD1 GLY 430 HA2 0.05 0.06 0.41 -0.51 4.01 4.02 3hbbD1 GLY 430 HA3 0.09 -0.05 0.41 -0.51 4.01 3.96 3hbbD1 VAL 431 H 0.12 0.59 -0.09 -0.55 8.24 8.30 3hbbD1 VAL 431 HA 0.21 -0.03 0.13 -0.75 4.13 3.69 3hbbD1 VAL 431 HB 0.20 0.14 -0.04 -0.04 2.12 2.39 3hbbD1 VAL 431 HG13 0.19 0.02 -0.22 -0.04 0.97 0.92 3hbbD1 VAL 431 HG23 0.04 -0.03 -0.31 -0.04 0.95 0.60 3hbbD1 PRO 432 HA -0.14 0.07 0.46 -0.51 4.44 4.32 3hbbD1 PRO 432 HB2 0.06 0.04 -0.00 -0.04 2.28 2.33 3hbbD1 PRO 432 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 3hbbD1 PRO 432 HG2 0.07 0.22 -0.04 -0.04 2.03 2.24 3hbbD1 PRO 432 HG3 -0.29 0.02 0.00 -0.04 2.03 1.72 3hbbD1 PRO 432 HD2 0.13 0.04 -0.64 -0.04 3.68 3.17 3hbbD1 PRO 432 HD3 0.17 0.15 -0.12 -0.04 3.65 3.80 3hbbD1 PHE 433 H 0.24 0.45 -0.21 -0.55 8.34 8.27 3hbbD1 PHE 433 HA 0.02 -0.01 0.47 -0.75 4.62 4.34 3hbbD1 PHE 433 HB2 0.04 0.22 0.20 -0.04 3.15 3.57 3hbbD1 PHE 433 HB3 0.04 0.05 0.19 -0.04 3.06 3.30 3hbbD1 PHE 433 HD2 0.05 0.01 -0.10 -0.04 7.28 7.19 3hbbD1 PHE 433 HE2 0.06 -0.00 -0.03 -0.04 7.38 7.36 3hbbD1 PHE 433 HZ -0.10 -0.02 -0.42 -0.04 7.32 6.73 3hbbD1 ASN 434 H 0.22 0.77 0.01 -0.55 8.53 8.98 3hbbD1 ASN 434 HA 0.16 -0.02 0.41 -0.75 4.76 4.56 3hbbD1 ASN 434 HB2 0.15 0.10 -0.03 -0.04 2.88 3.06 3hbbD1 ASN 434 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.70 3hbbD1 ASN 434 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.99 3hbbD1 ASN 434 HD22 -0.17 0.01 0.00 -0.04 7.74 7.54 3hbbD1 ILE 435 H 0.01 0.49 -0.29 -0.55 8.25 7.92 3hbbD1 ILE 435 HA -0.17 -0.00 0.44 -0.75 4.18 3.69 3hbbD1 ILE 435 HB -0.21 0.12 0.20 -0.04 1.89 1.96 3hbbD1 ILE 435 HG12 -0.20 -0.04 -0.05 -0.04 1.49 1.17 3hbbD1 ILE 435 HG13 0.12 -0.03 -0.03 -0.04 1.21 1.23 3hbbD1 ILE 435 HG23 -0.71 0.01 -0.12 -0.04 0.93 0.07 3hbbD1 ILE 435 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.57 3hbbD1 ALA 436 H -0.11 0.44 -0.10 -0.55 8.40 8.08 3hbbD1 ALA 436 HA -0.10 0.08 0.31 -0.75 4.34 3.88 3hbbD1 ALA 436 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 3hbbD1 SER 437 H -0.02 0.50 -0.15 -0.55 8.46 8.24 3hbbD1 SER 437 HA -0.05 0.02 0.30 -0.75 4.49 4.01 3hbbD1 SER 437 HB2 0.14 0.01 0.17 -0.04 3.95 4.22 3hbbD1 SER 437 HB3 0.06 -0.04 -0.05 -0.04 3.93 3.85 3hbbD1 TYR 438 H 0.22 0.59 -0.19 -0.55 8.29 8.36 3hbbD1 TYR 438 HA 0.10 -0.01 0.46 -0.75 4.56 4.36 3hbbD1 TYR 438 HB2 -0.09 0.16 0.08 -0.04 3.06 3.16 3hbbD1 TYR 438 HB3 -0.03 -0.00 -0.02 -0.04 2.98 2.89 3hbbD1 TYR 438 HD2 -0.03 0.11 -0.03 -0.04 7.15 7.16 3hbbD1 TYR 438 HE2 -0.06 -0.03 -0.11 -0.04 6.85 6.61 3hbbD1 ALA 439 H 0.05 0.45 -0.30 -0.55 8.40 8.05 3hbbD1 ALA 439 HA 0.05 0.03 0.52 -0.75 4.34 4.19 3hbbD1 ALA 439 HB3 -0.05 0.07 0.08 -0.04 1.41 1.47 3hbbD1 LEU 440 H 0.10 0.60 -0.12 -0.55 8.37 8.40 3hbbD1 LEU 440 HA 0.15 0.05 0.30 -0.75 4.35 4.10 3hbbD1 LEU 440 HB2 0.16 0.11 0.08 -0.04 1.64 1.94 3hbbD1 LEU 440 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 3hbbD1 LEU 440 HG 0.51 0.01 -0.05 -0.04 1.64 2.06 3hbbD1 LEU 440 HD13 -0.16 -0.02 -0.07 -0.04 0.93 0.63 3hbbD1 LEU 440 HD23 0.17 -0.00 -0.07 -0.04 0.89 0.95 3hbbD1 LEU 441 H 0.05 0.47 -0.15 -0.55 8.37 8.18 3hbbD1 LEU 441 HA 0.07 0.00 0.34 -0.75 4.35 4.01 3hbbD1 LEU 441 HB2 -0.03 0.00 0.05 -0.04 1.64 1.62 3hbbD1 LEU 441 HB3 0.02 0.07 0.09 -0.04 1.64 1.78 3hbbD1 LEU 441 HG 0.23 0.03 -0.30 -0.04 1.64 1.55 3hbbD1 LEU 441 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 3hbbD1 LEU 441 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.77 3hbbD1 THR 442 H 0.14 0.58 -0.24 -0.55 8.28 8.22 3hbbD1 THR 442 HA 0.30 -0.04 0.23 -0.75 4.39 4.12 3hbbD1 THR 442 HB 0.13 0.12 0.06 -0.04 4.32 4.58 3hbbD1 THR 442 HG23 0.20 -0.02 -0.12 -0.04 1.22 1.24 3hbbD1 ILE 443 H 0.10 0.55 -0.24 -0.55 8.25 8.11 3hbbD1 ILE 443 HA 0.07 0.03 0.44 -0.75 4.18 3.98 3hbbD1 ILE 443 HB 0.14 0.06 0.15 -0.04 1.89 2.19 3hbbD1 ILE 443 HG12 0.09 0.01 0.01 -0.04 1.49 1.56 3hbbD1 ILE 443 HG13 0.08 0.00 0.02 -0.04 1.21 1.27 3hbbD1 ILE 443 HG23 0.24 -0.01 -0.16 -0.04 0.93 0.96 3hbbD1 ILE 443 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 3hbbD1 LEU 444 H 0.07 0.72 -0.03 -0.55 8.37 8.57 3hbbD1 LEU 444 HA -0.14 0.02 0.35 -0.75 4.35 3.83 3hbbD1 LEU 444 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 3hbbD1 LEU 444 HB3 -0.09 -0.07 -0.04 -0.04 1.64 1.39 3hbbD1 LEU 444 HG 0.09 0.12 0.01 -0.04 1.64 1.81 3hbbD1 LEU 444 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 3hbbD1 LEU 444 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.54 3hbbD1 ILE 445 H 0.01 0.78 -0.06 -0.55 8.25 8.42 3hbbD1 ILE 445 HA -0.10 -0.03 0.36 -0.75 4.18 3.66 3hbbD1 ILE 445 HB -0.05 0.09 0.01 -0.04 1.89 1.89 3hbbD1 ILE 445 HG12 0.00 0.17 -0.00 -0.04 1.49 1.62 3hbbD1 ILE 445 HG13 -0.09 -0.08 -0.11 -0.04 1.21 0.89 3hbbD1 ILE 445 HG23 -0.49 -0.01 -0.18 -0.04 0.93 0.20 3hbbD1 ILE 445 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.62 3hbbD1 ALA 446 H -0.00 0.60 -0.28 -0.55 8.40 8.17 3hbbD1 ALA 446 HA -0.03 -0.05 0.38 -0.75 4.34 3.89 3hbbD1 ALA 446 HB3 0.02 0.06 -0.11 -0.04 1.41 1.34 3hbbD1 LYS 447 H -0.07 0.51 -0.15 -0.55 8.42 8.15 3hbbD1 LYS 447 HA -0.08 0.05 0.56 -0.75 4.32 4.09 3hbbD1 LYS 447 HB2 -0.20 0.15 0.21 -0.04 1.87 2.00 3hbbD1 LYS 447 HB3 -0.19 -0.10 0.06 -0.04 1.79 1.51 3hbbD1 LYS 447 HG2 -0.21 0.04 0.06 -0.04 1.46 1.31 3hbbD1 LYS 447 HG3 -0.13 0.14 0.02 -0.04 1.46 1.45 3hbbD1 LYS 447 HD2 -0.62 -0.02 -0.11 -0.04 1.69 0.89 3hbbD1 LYS 447 HD3 -0.50 -0.06 -0.09 -0.04 1.68 0.99 3hbbD1 LYS 447 HE2 -1.42 -0.05 -0.06 -0.04 2.99 1.42 3hbbD1 LYS 447 HE3 -0.45 -0.03 -0.03 -0.04 2.99 2.43 3hbbD1 ALA 448 H -0.08 0.41 -0.23 -0.55 8.40 7.96 3hbbD1 ALA 448 HA -0.04 0.00 0.41 -0.75 4.34 3.96 3hbbD1 ALA 448 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 3hbbD1 THR 449 H -0.06 0.29 -0.48 -0.55 8.28 7.47 3hbbD1 THR 449 HA -0.05 0.17 0.89 -0.75 4.39 4.65 3hbbD1 THR 449 HB -0.06 -0.05 -0.04 -0.04 4.32 4.14 3hbbD1 THR 449 HG23 -0.09 0.00 -0.08 -0.04 1.22 1.01 3hbbD1 GLY 450 H -0.04 0.27 -0.12 -0.55 8.43 8.00 3hbbD1 GLY 450 HA2 -0.03 0.13 0.41 -0.51 4.01 4.00 3hbbD1 GLY 450 HA3 -0.03 -0.07 0.51 -0.51 4.01 3.91 3hbbD1 LEU 451 H -0.03 0.65 0.16 -0.55 8.37 8.60 3hbbD1 LEU 451 HA -0.01 0.14 0.78 -0.75 4.35 4.51 3hbbD1 LEU 451 HB2 -0.01 -0.05 -0.05 -0.04 1.64 1.48 3hbbD1 LEU 451 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 3hbbD1 LEU 451 HG -0.02 0.19 -0.49 -0.04 1.64 1.27 3hbbD1 LEU 451 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 3hbbD1 LEU 451 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.65 3hbbD1 ARG 452 H 0.02 0.56 0.35 -0.55 8.46 8.84 3hbbD1 ARG 452 HA 0.02 0.26 0.93 -0.75 4.34 4.79 3hbbD1 ARG 452 HB2 0.03 0.01 0.17 -0.04 1.90 2.07 3hbbD1 ARG 452 HB3 0.03 0.04 0.15 -0.04 1.80 1.98 3hbbD1 ARG 452 HG2 0.02 0.15 0.11 -0.04 1.67 1.91 3hbbD1 ARG 452 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 3hbbD1 ARG 452 HD2 0.03 -0.03 0.08 -0.04 3.22 3.26 3hbbD1 ARG 452 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 3hbbD1 PRO 453 HA 0.07 0.09 0.57 -0.51 4.44 4.66 3hbbD1 PRO 453 HB2 0.06 0.14 -0.11 -0.04 2.28 2.32 3hbbD1 PRO 453 HB3 0.07 -0.01 0.00 -0.04 2.02 2.04 3hbbD1 PRO 453 HG2 0.07 0.05 0.10 -0.04 2.03 2.21 3hbbD1 PRO 453 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 3hbbD1 PRO 453 HD2 0.05 0.08 0.30 -0.04 3.68 4.06 3hbbD1 PRO 453 HD3 0.03 0.25 0.21 -0.04 3.65 4.11 3hbbD1 GLY 454 H 0.09 0.46 0.12 -0.55 8.43 8.55 3hbbD1 GLY 454 HA2 0.06 0.16 0.77 -0.51 4.01 4.49 3hbbD1 GLY 454 HA3 0.08 -0.04 0.09 -0.51 4.01 3.63 3hbbD1 GLU 455 H 0.08 0.16 0.21 -0.55 8.60 8.50 3hbbD1 GLU 455 HA 0.07 0.25 1.05 -0.75 4.29 4.90 3hbbD1 GLU 455 HB2 0.02 -0.05 -0.00 -0.04 2.09 2.01 3hbbD1 GLU 455 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 3hbbD1 GLU 455 HG2 0.03 0.02 -0.13 -0.04 2.34 2.21 3hbbD1 GLU 455 HG3 0.04 -0.06 -0.32 -0.04 2.34 1.95 3hbbD1 LEU 456 H 0.12 0.77 0.36 -0.55 8.37 9.06 3hbbD1 LEU 456 HA 0.06 0.28 1.00 -0.75 4.35 4.94 3hbbD1 LEU 456 HB2 0.09 0.05 0.05 -0.04 1.64 1.79 3hbbD1 LEU 456 HB3 0.21 -0.08 0.15 -0.04 1.64 1.87 3hbbD1 LEU 456 HG 0.08 0.05 -0.19 -0.04 1.64 1.55 3hbbD1 LEU 456 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 3hbbD1 LEU 456 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 3hbbD1 VAL 457 H 0.00 0.65 0.28 -0.55 8.24 8.63 3hbbD1 VAL 457 HA 0.03 0.27 1.23 -0.75 4.13 4.91 3hbbD1 VAL 457 HB -0.04 -0.07 0.10 -0.04 2.12 2.07 3hbbD1 VAL 457 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 3hbbD1 VAL 457 HG23 -0.05 -0.00 -0.17 -0.04 0.95 0.69 3hbbD1 HIS 458 H 0.15 0.76 0.33 -0.55 8.41 9.10 3hbbD1 HIS 458 HA -0.03 0.15 0.94 -0.75 4.63 4.93 3hbbD1 HIS 458 HB2 0.23 0.03 -0.02 -0.04 3.26 3.46 3hbbD1 HIS 458 HB3 0.11 -0.11 0.08 -0.04 3.20 3.23 3hbbD1 HIS 458 HD2 -0.09 0.17 -0.03 -0.04 6.97 6.97 3hbbD1 HIS 458 HE1 0.03 -0.03 -0.13 -0.04 7.75 7.57 3hbbD1 THR 459 H 0.11 0.77 0.41 -0.55 8.28 9.02 3hbbD1 THR 459 HA -0.08 0.28 1.17 -0.75 4.39 5.00 3hbbD1 THR 459 HB -0.03 -0.02 0.22 -0.04 4.32 4.45 3hbbD1 THR 459 HG23 -0.10 0.00 -0.08 -0.04 1.22 1.01 3hbbD1 LEU 460 H -0.20 0.69 0.30 -0.55 8.37 8.61 3hbbD1 LEU 460 HA -0.28 0.19 0.87 -0.75 4.35 4.38 3hbbD1 LEU 460 HB2 -0.18 -0.02 -0.04 -0.04 1.64 1.36 3hbbD1 LEU 460 HB3 -0.15 -0.02 -0.21 -0.04 1.64 1.22 3hbbD1 LEU 460 HG -0.47 0.00 -0.31 -0.04 1.64 0.83 3hbbD1 LEU 460 HD13 -0.26 -0.00 -0.36 -0.04 0.93 0.26 3hbbD1 LEU 460 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 3hbbD1 GLY 461 H -0.20 0.37 0.05 -0.55 8.43 8.10 3hbbD1 GLY 461 HA2 -0.15 0.08 0.80 -0.51 4.01 4.23 3hbbD1 GLY 461 HA3 0.03 0.10 0.51 -0.51 4.01 4.14 3hbbD1 ASP 462 H 0.15 0.63 0.31 -0.55 8.40 8.94 3hbbD1 ASP 462 HA 0.21 0.24 0.74 -0.75 4.63 5.07 3hbbD1 ASP 462 HB2 0.10 0.01 0.15 -0.04 2.71 2.92 3hbbD1 ASP 462 HB3 0.11 -0.07 0.31 -0.04 2.70 3.01 3hbbD1 ALA 463 H 0.07 0.70 0.27 -0.55 8.40 8.89 3hbbD1 ALA 463 HA -0.02 0.05 0.80 -0.75 4.34 4.42 3hbbD1 ALA 463 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.28 3hbbD1 HIS 464 H -0.32 0.52 0.37 -0.55 8.41 8.44 3hbbD1 HIS 464 HA -0.07 0.40 1.16 -0.75 4.63 5.37 3hbbD1 HIS 464 HB2 -0.21 0.03 -0.07 -0.04 3.26 2.97 3hbbD1 HIS 464 HB3 -0.10 0.02 -0.31 -0.04 3.20 2.76 3hbbD1 HIS 464 HD2 -0.59 -0.05 -0.24 -0.04 6.97 6.04 3hbbD1 HIS 464 HE1 0.04 -0.09 -0.29 -0.04 7.75 7.36 3hbbD1 VAL 465 H -0.01 0.76 0.36 -0.55 8.24 8.79 3hbbD1 VAL 465 HA 0.02 -0.04 0.82 -0.75 4.13 4.18 3hbbD1 VAL 465 HB -0.00 0.07 0.03 -0.04 2.12 2.18 3hbbD1 VAL 465 HG13 0.08 0.02 -0.20 -0.04 0.97 0.83 3hbbD1 VAL 465 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 3hbbD1 TYR 466 H 0.17 0.08 0.12 -0.55 8.29 8.12 3hbbD1 TYR 466 HA -0.04 0.23 0.76 -0.75 4.56 4.76 3hbbD1 TYR 466 HB2 -0.61 -0.03 0.18 -0.04 3.06 2.56 3hbbD1 TYR 466 HB3 -0.28 -0.04 0.07 -0.04 2.98 2.69 3hbbD1 TYR 466 HD2 -0.08 -0.00 0.05 -0.04 7.15 7.08 3hbbD1 TYR 466 HE2 0.05 -0.04 -0.03 -0.04 6.85 6.79 3hbbD1 SER 467 H 0.04 0.46 0.06 -0.55 8.46 8.47 3hbbD1 SER 467 HA 0.03 0.12 0.21 -0.75 4.49 4.09 3hbbD1 SER 467 HB2 0.04 -0.02 0.05 -0.04 3.95 3.98 3hbbD1 SER 467 HB3 0.04 0.05 -0.06 -0.04 3.93 3.93 3hbbD1 ASN 468 H 0.10 0.07 -0.15 -0.55 8.53 8.00 3hbbD1 ASN 468 HA 0.08 0.16 0.55 -0.75 4.76 4.79 3hbbD1 ASN 468 HB2 0.09 0.06 0.09 -0.04 2.88 3.08 3hbbD1 ASN 468 HB3 0.07 0.02 0.09 -0.04 2.79 2.93 3hbbD1 ASN 468 HD21 0.07 -0.00 -0.02 -0.04 7.03 7.03 3hbbD1 ASN 468 HD22 0.07 0.05 -0.01 -0.04 7.74 7.81 3hbbD1 HIS 469 H 0.23 0.15 -0.29 -0.55 8.41 7.95 3hbbD1 HIS 469 HA 0.04 0.10 0.55 -0.75 4.63 4.56 3hbbD1 HIS 469 HB2 0.13 0.14 0.14 -0.04 3.26 3.62 3hbbD1 HIS 469 HB3 0.07 -0.01 0.10 -0.04 3.20 3.31 3hbbD1 HIS 469 HD2 0.03 -0.03 -0.16 -0.04 6.97 6.75 3hbbD1 HIS 469 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 3hbbD1 VAL 470 H 0.11 0.36 -0.49 -0.55 8.24 7.67 3hbbD1 VAL 470 HA 0.06 0.00 0.33 -0.75 4.13 3.77 3hbbD1 VAL 470 HB 0.04 0.12 0.13 -0.04 2.12 2.38 3hbbD1 VAL 470 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 3hbbD1 VAL 470 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.90 3hbbD1 GLU 471 H 0.05 0.19 -0.15 -0.55 8.60 8.14 3hbbD1 GLU 471 HA 0.02 0.06 0.38 -0.75 4.29 3.99 3hbbD1 GLU 471 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 3hbbD1 GLU 471 HB3 0.02 0.08 0.11 -0.04 1.99 2.16 3hbbD1 GLU 471 HG2 0.01 0.00 -0.14 -0.04 2.34 2.17 3hbbD1 GLU 471 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 3hbbD1 PRO 472 HA -0.01 0.05 0.55 -0.51 4.44 4.52 3hbbD1 PRO 472 HB2 -0.06 0.06 0.08 -0.04 2.28 2.32 3hbbD1 PRO 472 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 3hbbD1 PRO 472 HG2 -0.08 -0.03 0.09 -0.04 2.03 1.97 3hbbD1 PRO 472 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 3hbbD1 PRO 472 HD2 0.04 -0.00 -0.14 -0.04 3.68 3.54 3hbbD1 PRO 472 HD3 0.02 0.10 0.10 -0.04 3.65 3.82 3hbbD1 CYS 473 H 0.03 0.69 -0.09 -0.55 8.50 8.57 3hbbD1 CYS 473 HA 0.02 0.01 0.38 -0.75 4.58 4.23 3hbbD1 CYS 473 HB2 0.04 0.16 0.15 -0.04 2.97 3.28 3hbbD1 CYS 473 HB3 0.01 -0.02 -0.09 -0.04 2.97 2.83 3hbbD1 ASN 474 H 0.01 0.55 -0.20 -0.55 8.53 8.35 3hbbD1 ASN 474 HA -0.01 0.01 0.43 -0.75 4.76 4.44 3hbbD1 ASN 474 HB2 0.00 0.16 0.16 -0.04 2.88 3.17 3hbbD1 ASN 474 HB3 -0.00 -0.02 -0.06 -0.04 2.79 2.67 3hbbD1 ASN 474 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 3hbbD1 ASN 474 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 3hbbD1 GLU 475 H -0.01 0.34 -0.26 -0.55 8.60 8.13 3hbbD1 GLU 475 HA -0.02 0.04 0.55 -0.75 4.29 4.10 3hbbD1 GLU 475 HB2 -0.01 0.04 0.21 -0.04 2.09 2.29 3hbbD1 GLU 475 HB3 -0.02 0.17 0.03 -0.04 1.99 2.13 3hbbD1 GLU 475 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 3hbbD1 GLU 475 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 3hbbD1 GLN 476 H -0.01 0.33 -0.06 -0.55 8.47 8.19 3hbbD1 GLN 476 HA -0.05 0.11 0.47 -0.75 4.36 4.13 3hbbD1 GLN 476 HB2 0.01 0.03 0.11 -0.04 2.15 2.25 3hbbD1 GLN 476 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 3hbbD1 GLN 476 HG2 0.05 -0.05 -0.10 -0.04 2.40 2.26 3hbbD1 GLN 476 HG3 0.02 0.22 0.04 -0.04 2.39 2.63 3hbbD1 GLN 476 HE21 0.23 -0.02 -0.13 -0.04 6.97 7.00 3hbbD1 GLN 476 HE22 0.20 -0.07 -0.15 -0.04 7.69 7.63 3hbbD1 LEU 477 H -0.02 0.39 -0.25 -0.55 8.37 7.94 3hbbD1 LEU 477 HA -0.02 -0.02 0.37 -0.75 4.35 3.94 3hbbD1 LEU 477 HB2 -0.02 0.19 0.12 -0.04 1.64 1.88 3hbbD1 LEU 477 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 3hbbD1 LEU 477 HG -0.02 0.22 -0.04 -0.04 1.64 1.75 3hbbD1 LEU 477 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 3hbbD1 LEU 477 HD23 -0.05 -0.05 0.02 -0.04 0.89 0.78 3hbbD1 LYS 478 H -0.04 0.29 -0.57 -0.55 8.42 7.55 3hbbD1 LYS 478 HA -0.03 0.07 0.58 -0.75 4.32 4.18 3hbbD1 LYS 478 HB2 -0.04 0.17 0.12 -0.04 1.87 2.08 3hbbD1 LYS 478 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.78 3hbbD1 LYS 478 HG2 -0.02 0.10 0.02 -0.04 1.46 1.53 3hbbD1 LYS 478 HG3 -0.02 -0.08 0.04 -0.04 1.46 1.36 3hbbD1 LYS 478 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 3hbbD1 LYS 478 HD3 -0.02 0.12 -0.07 -0.04 1.68 1.66 3hbbD1 LYS 478 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 3hbbD1 LYS 478 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 3hbbD1 ARG 479 H -0.09 0.52 -0.35 -0.55 8.46 7.99 3hbbD1 ARG 479 HA -0.21 0.05 0.77 -0.75 4.34 4.20 3hbbD1 ARG 479 HB2 -0.22 0.11 0.15 -0.04 1.90 1.89 3hbbD1 ARG 479 HB3 -0.71 -0.02 -0.04 -0.04 1.80 0.98 3hbbD1 ARG 479 HG2 -0.49 -0.04 0.01 -0.04 1.67 1.11 3hbbD1 ARG 479 HG3 -0.22 0.05 0.02 -0.04 1.67 1.49 3hbbD1 ARG 479 HD2 -0.21 0.06 0.12 -0.04 3.22 3.15 3hbbD1 ARG 479 HD3 -0.92 -0.05 0.06 -0.04 3.22 2.27 3hbbD1 VAL 480 H -0.05 0.14 0.15 -0.55 8.24 7.93 3hbbD1 VAL 480 HA 0.02 0.12 0.67 -0.75 4.13 4.19 3hbbD1 VAL 480 HB 0.10 -0.02 0.14 -0.04 2.12 2.30 3hbbD1 VAL 480 HG13 0.05 0.02 -0.12 -0.04 0.97 0.87 3hbbD1 VAL 480 HG23 0.02 0.02 0.03 -0.04 0.95 0.99 3hbbD1 PRO 481 HA 0.14 -0.05 0.37 -0.51 4.44 4.40 3hbbD1 PRO 481 HB2 -0.03 -0.04 0.08 -0.04 2.28 2.25 3hbbD1 PRO 481 HB3 0.02 -0.08 0.10 -0.04 2.02 2.02 3hbbD1 PRO 481 HG2 0.03 -0.03 0.02 -0.04 2.03 2.00 3hbbD1 PRO 481 HG3 0.07 0.05 0.01 -0.04 2.03 2.12 3hbbD1 PRO 481 HD2 0.02 0.00 0.20 -0.04 3.68 3.86 3hbbD1 PRO 481 HD3 0.03 0.44 0.33 -0.04 3.65 4.40 3hbbD1 ARG 482 H 0.08 -0.00 0.15 -0.55 8.46 8.13 3hbbD1 ARG 482 HA -0.02 0.16 0.75 -0.75 4.34 4.49 3hbbD1 ARG 482 HB2 -0.04 -0.03 0.05 -0.04 1.90 1.84 3hbbD1 ARG 482 HB3 -0.05 0.05 0.14 -0.04 1.80 1.90 3hbbD1 ARG 482 HG2 -0.05 -0.02 -0.02 -0.04 1.67 1.54 3hbbD1 ARG 482 HG3 0.06 0.01 -0.05 -0.04 1.67 1.64 3hbbD1 ARG 482 HD2 -0.52 -0.01 0.01 -0.04 3.22 2.65 3hbbD1 ARG 482 HD3 -0.22 0.10 0.04 -0.04 3.22 3.10 3hbbD1 ALA 483 H -0.05 0.16 0.19 -0.55 8.40 8.16 3hbbD1 ALA 483 HA -0.21 -0.06 0.43 -0.75 4.34 3.74 3hbbD1 ALA 483 HB3 -0.04 0.04 0.16 -0.04 1.41 1.53 3hbbD1 PHE 484 H -0.19 -0.02 0.20 -0.55 8.34 7.77 3hbbD1 PHE 484 HA -0.04 0.10 0.61 -0.75 4.62 4.53 3hbbD1 PHE 484 HB2 -0.16 -0.07 0.11 -0.04 3.15 2.99 3hbbD1 PHE 484 HB3 -0.19 0.34 0.10 -0.04 3.06 3.26 3hbbD1 PHE 484 HD2 -0.01 0.17 -0.01 -0.04 7.28 7.38 3hbbD1 PHE 484 HE2 0.11 -0.11 -0.12 -0.04 7.38 7.22 3hbbD1 PHE 484 HZ 0.15 -0.09 -0.15 -0.04 7.32 7.19 3hbbD1 PRO 485 HA -0.03 0.28 0.69 -0.51 4.44 4.86 3hbbD1 PRO 485 HB2 -0.14 -0.01 0.03 -0.04 2.28 2.12 3hbbD1 PRO 485 HB3 0.13 -0.02 -0.14 -0.04 2.02 1.95 3hbbD1 PRO 485 HG2 -0.35 -0.02 0.01 -0.04 2.03 1.63 3hbbD1 PRO 485 HG3 -0.42 -0.09 0.06 -0.04 2.03 1.54 3hbbD1 PRO 485 HD2 0.01 0.08 0.41 -0.04 3.68 4.14 3hbbD1 PRO 485 HD3 0.29 0.14 0.24 -0.04 3.65 4.28 3hbbD1 TYR 486 H 0.05 0.56 0.36 -0.55 8.29 8.71 3hbbD1 TYR 486 HA -0.09 0.23 1.10 -0.75 4.56 5.04 3hbbD1 TYR 486 HB2 -0.04 -0.11 0.07 -0.04 3.06 2.94 3hbbD1 TYR 486 HB3 -0.03 0.10 0.09 -0.04 2.98 3.10 3hbbD1 TYR 486 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 3hbbD1 TYR 486 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 3hbbD1 LEU 487 H -0.00 0.63 0.28 -0.55 8.37 8.74 3hbbD1 LEU 487 HA -0.22 0.22 1.05 -0.75 4.35 4.65 3hbbD1 LEU 487 HB2 -0.31 -0.09 -0.08 -0.04 1.64 1.13 3hbbD1 LEU 487 HB3 -0.09 0.03 0.04 -0.04 1.64 1.58 3hbbD1 LEU 487 HG -0.40 0.07 -0.24 -0.04 1.64 1.02 3hbbD1 LEU 487 HD13 -0.32 0.00 -0.18 -0.04 0.93 0.39 3hbbD1 LEU 487 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.67 3hbbD1 VAL 488 H -0.15 0.60 0.37 -0.55 8.24 8.51 3hbbD1 VAL 488 HA 0.08 0.24 0.85 -0.75 4.13 4.55 3hbbD1 VAL 488 HB 0.05 0.03 0.04 -0.04 2.12 2.20 3hbbD1 VAL 488 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 3hbbD1 VAL 488 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 3hbbD1 PHE 489 H 0.29 0.26 0.14 -0.55 8.34 8.48 3hbbD1 PHE 489 HA 0.08 0.13 1.22 -0.75 4.62 5.30 3hbbD1 PHE 489 HB2 0.08 -0.03 0.07 -0.04 3.15 3.22 3hbbD1 PHE 489 HB3 0.13 0.15 -0.03 -0.04 3.06 3.27 3hbbD1 PHE 489 HD2 0.14 0.09 -0.09 -0.04 7.28 7.37 3hbbD1 PHE 489 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.17 3hbbD1 PHE 489 HZ -0.03 -0.04 -0.13 -0.04 7.32 7.07 3hbbD1 ARG 490 H 0.09 0.29 0.18 -0.55 8.46 8.47 3hbbD1 ARG 490 HA 0.07 0.04 0.49 -0.75 4.34 4.20 3hbbD1 ARG 490 HB2 0.09 0.05 0.15 -0.04 1.90 2.14 3hbbD1 ARG 490 HB3 0.06 -0.08 -0.01 -0.04 1.80 1.73 3hbbD1 ARG 490 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 3hbbD1 ARG 490 HG3 0.04 0.09 -0.11 -0.04 1.67 1.65 3hbbD1 ARG 490 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 3hbbD1 ARG 490 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 3hbbD1 ARG 491 H 0.20 0.42 0.08 -0.55 8.46 8.61 3hbbD1 ARG 491 HA 0.08 0.10 0.68 -0.75 4.34 4.44 3hbbD1 ARG 491 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 3hbbD1 ARG 491 HB3 0.04 0.05 -0.14 -0.04 1.80 1.70 3hbbD1 ARG 491 HG2 0.06 -0.02 -0.05 -0.04 1.67 1.62 3hbbD1 ARG 491 HG3 0.05 -0.01 -0.12 -0.04 1.67 1.56 3hbbD1 ARG 491 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3hbbD1 ARG 491 HD3 0.00 -0.08 -0.07 -0.04 3.22 3.03 3hbbD1 GLU 492 H 0.02 0.08 0.12 -0.55 8.60 8.28 3hbbD1 GLU 492 HA 0.13 0.21 0.78 -0.75 4.29 4.65 3hbbD1 GLU 492 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.97 3hbbD1 GLU 492 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 3hbbD1 GLU 492 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 3hbbD1 GLU 492 HG3 -0.00 -0.09 -0.08 -0.04 2.34 2.13 3hbbD1 ARG 493 H -0.24 0.31 0.09 -0.55 8.46 8.06 3hbbD1 ARG 493 HA -0.20 0.09 0.62 -0.75 4.34 4.10 3hbbD1 ARG 493 HB2 -1.13 0.05 -0.11 -0.04 1.90 0.67 3hbbD1 ARG 493 HB3 -0.27 -0.08 -0.05 -0.04 1.80 1.36 3hbbD1 ARG 493 HG2 -0.25 0.25 -0.12 -0.04 1.67 1.50 3hbbD1 ARG 493 HG3 -0.62 -0.03 -0.36 -0.04 1.67 0.62 3hbbD1 ARG 493 HD2 -0.16 0.15 -0.20 -0.04 3.22 2.97 3hbbD1 ARG 493 HD3 -0.13 -0.10 -0.12 -0.04 3.22 2.82 3hbbD1 GLU 494 H -0.12 0.12 0.09 -0.55 8.60 8.15 3hbbD1 GLU 494 HA -0.19 0.12 0.30 -0.75 4.29 3.76 3hbbD1 GLU 494 HB2 -0.16 -0.00 0.12 -0.04 2.09 2.01 3hbbD1 GLU 494 HB3 -0.30 -0.04 0.08 -0.04 1.99 1.69 3hbbD1 GLU 494 HG2 -0.58 0.03 -0.01 -0.04 2.34 1.74 3hbbD1 GLU 494 HG3 -0.24 0.02 0.03 -0.04 2.34 2.10 3hbbD1 PHE 495 H 0.06 0.02 -0.07 -0.55 8.34 7.80 3hbbD1 PHE 495 HA 0.04 0.35 1.08 -0.75 4.62 5.34 3hbbD1 PHE 495 HB2 0.02 -0.06 0.02 -0.04 3.15 3.09 3hbbD1 PHE 495 HB3 0.04 -0.08 0.06 -0.04 3.06 3.04 3hbbD1 PHE 495 HD2 0.01 0.03 -0.24 -0.04 7.28 7.03 3hbbD1 PHE 495 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.25 3hbbD1 PHE 495 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 3hbbD1 LEU 496 H 0.24 0.60 0.24 -0.55 8.37 8.90 3hbbD1 LEU 496 HA 0.33 0.14 0.40 -0.75 4.35 4.46 3hbbD1 LEU 496 HB2 0.09 0.10 0.05 -0.04 1.64 1.84 3hbbD1 LEU 496 HB3 0.12 -0.12 0.16 -0.04 1.64 1.75 3hbbD1 LEU 496 HG 0.08 -0.01 -0.22 -0.04 1.64 1.45 3hbbD1 LEU 496 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 3hbbD1 LEU 496 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 3hbbD1 GLU 497 H 0.17 0.05 -0.05 -0.55 8.60 8.23 3hbbD1 GLU 497 HA 0.12 0.13 0.27 -0.75 4.29 4.06 3hbbD1 GLU 497 HB2 0.06 -0.04 -0.02 -0.04 2.09 2.05 3hbbD1 GLU 497 HB3 0.06 0.06 0.07 -0.04 1.99 2.14 3hbbD1 GLU 497 HG2 0.03 0.09 0.01 -0.04 2.34 2.44 3hbbD1 GLU 497 HG3 0.06 0.08 -0.08 -0.04 2.34 2.36 3hbbD1 ASP 498 H 0.19 0.23 -0.91 -0.55 8.40 7.37 3hbbD1 ASP 498 HA 0.07 0.15 0.59 -0.75 4.63 4.69 3hbbD1 ASP 498 HB2 0.06 0.13 -0.01 -0.04 2.71 2.85 3hbbD1 ASP 498 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 3hbbD1 TYR 499 H 0.30 0.38 -0.21 -0.55 8.29 8.21 3hbbD1 TYR 499 HA 0.08 -0.02 0.35 -0.75 4.56 4.22 3hbbD1 TYR 499 HB2 0.09 0.14 0.12 -0.04 3.06 3.37 3hbbD1 TYR 499 HB3 0.12 -0.01 -0.10 -0.04 2.98 2.96 3hbbD1 TYR 499 HD2 0.15 0.09 0.06 -0.04 7.15 7.41 3hbbD1 TYR 499 HE2 0.01 0.12 -0.03 -0.04 6.85 6.91 3hbbD1 GLU 500 H 0.12 0.12 0.18 -0.55 8.60 8.48 3hbbD1 GLU 500 HA 0.07 0.23 0.86 -0.75 4.29 4.70 3hbbD1 GLU 500 HB2 0.05 0.00 0.07 -0.04 2.09 2.17 3hbbD1 GLU 500 HB3 0.04 -0.14 0.10 -0.04 1.99 1.95 3hbbD1 GLU 500 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 3hbbD1 GLU 500 HG3 0.04 0.22 -0.23 -0.04 2.34 2.33 3hbbD1 GLU 501 H 0.01 0.18 0.14 -0.55 8.60 8.38 3hbbD1 GLU 501 HA -0.02 0.11 0.39 -0.75 4.29 4.01 3hbbD1 GLU 501 HB2 -0.11 0.01 0.08 -0.04 2.09 2.03 3hbbD1 GLU 501 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 3hbbD1 GLU 501 HG2 -0.17 0.01 0.08 -0.04 2.34 2.22 3hbbD1 GLU 501 HG3 -0.22 0.02 0.07 -0.04 2.34 2.17 3hbbD1 GLY 502 H 0.03 0.03 -0.16 -0.55 8.43 7.78 3hbbD1 GLY 502 HA2 0.04 0.16 0.47 -0.51 4.01 4.17 3hbbD1 GLY 502 HA3 0.03 -0.00 0.28 -0.51 4.01 3.81 3hbbD1 ASP 503 H 0.10 0.37 -0.53 -0.55 8.40 7.78 3hbbD1 ASP 503 HA 0.11 0.05 0.56 -0.75 4.63 4.59 3hbbD1 ASP 503 HB2 0.30 0.21 0.10 -0.04 2.71 3.28 3hbbD1 ASP 503 HB3 0.32 0.13 0.09 -0.04 2.70 3.21 3hbbD1 MET 504 H 0.06 0.37 -0.19 -0.55 8.47 8.17 3hbbD1 MET 504 HA -0.16 0.13 1.15 -0.75 4.52 4.88 3hbbD1 MET 504 HB2 -0.58 0.07 0.00 -0.04 2.15 1.60 3hbbD1 MET 504 HB3 -0.63 -0.02 -0.13 -0.04 2.03 1.20 3hbbD1 MET 504 HG2 0.06 0.08 0.10 -0.04 2.63 2.83 3hbbD1 MET 504 HG3 0.17 -0.04 -0.12 -0.04 2.56 2.53 3hbbD1 MET 504 HE3 0.26 -0.01 -0.16 -0.04 2.10 2.14 3hbbD1 GLU 505 H -0.15 0.82 0.38 -0.55 8.60 9.10 3hbbD1 GLU 505 HA -0.00 0.11 1.00 -0.75 4.29 4.64 3hbbD1 GLU 505 HB2 -0.00 -0.01 -0.15 -0.04 2.09 1.89 3hbbD1 GLU 505 HB3 -0.03 0.01 0.00 -0.04 1.99 1.93 3hbbD1 GLU 505 HG2 -0.00 0.03 -0.09 -0.04 2.34 2.24 3hbbD1 GLU 505 HG3 -0.02 0.06 -0.08 -0.04 2.34 2.26 3hbbD1 VAL 506 H -0.14 0.11 0.18 -0.55 8.24 7.84 3hbbD1 VAL 506 HA -0.32 0.38 1.04 -0.75 4.13 4.48 3hbbD1 VAL 506 HB -0.46 -0.08 0.20 -0.04 2.12 1.74 3hbbD1 VAL 506 HG13 -0.51 -0.00 -0.11 -0.04 0.97 0.31 3hbbD1 VAL 506 HG23 -1.51 -0.02 -0.06 -0.04 0.95 -0.68 3hbbD1 ILE 507 H -0.07 0.78 0.40 -0.55 8.25 8.81 3hbbD1 ILE 507 HA 0.01 0.17 1.01 -0.75 4.18 4.61 3hbbD1 ILE 507 HB 0.03 0.07 0.09 -0.04 1.89 2.04 3hbbD1 ILE 507 HG12 0.02 0.04 -0.06 -0.04 1.49 1.45 3hbbD1 ILE 507 HG13 0.13 -0.10 0.11 -0.04 1.21 1.31 3hbbD1 ILE 507 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 3hbbD1 ILE 507 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.79 3hbbD1 ASP 508 H 0.05 0.24 0.22 -0.55 8.40 8.36 3hbbD1 ASP 508 HA 0.06 0.07 0.33 -0.75 4.63 4.33 3hbbD1 ASP 508 HB2 0.24 0.12 0.15 -0.04 2.71 3.18 3hbbD1 ASP 508 HB3 0.12 -0.01 0.17 -0.04 2.70 2.94 3hbbD1 TYR 509 H 0.12 0.11 -0.15 -0.55 8.29 7.82 3hbbD1 TYR 509 HA -0.03 0.20 0.86 -0.75 4.56 4.84 3hbbD1 TYR 509 HB2 -0.11 -0.00 -0.06 -0.04 3.06 2.84 3hbbD1 TYR 509 HB3 -0.05 -0.03 0.13 -0.04 2.98 2.99 3hbbD1 TYR 509 HD2 -0.03 0.05 0.04 -0.04 7.15 7.17 3hbbD1 TYR 509 HE2 0.03 0.08 -0.12 -0.04 6.85 6.80 3hbbD1 ALA 510 H -0.07 0.29 -0.07 -0.55 8.40 8.01 3hbbD1 ALA 510 HA -0.18 0.19 0.88 -0.75 4.34 4.48 3hbbD1 ALA 510 HB3 -0.07 0.00 0.00 -0.04 1.41 1.30 3hbbD1 PRO 511 HA -0.20 0.11 0.57 -0.51 4.44 4.42 3hbbD1 PRO 511 HB2 -0.11 0.06 -0.02 -0.04 2.28 2.17 3hbbD1 PRO 511 HB3 -0.39 -0.00 0.06 -0.04 2.02 1.64 3hbbD1 PRO 511 HG2 -0.24 0.05 -0.05 -0.04 2.03 1.76 3hbbD1 PRO 511 HG3 -0.57 -0.08 0.01 -0.04 2.03 1.34 3hbbD1 PRO 511 HD2 -0.42 0.21 -0.02 -0.04 3.68 3.41 3hbbD1 PRO 511 HD3 -1.60 -0.00 -0.34 -0.04 3.65 1.67 3hbbD1 TYR 512 H 0.14 0.50 0.23 -0.55 8.29 8.62 3hbbD1 TYR 512 HA -0.01 0.08 0.54 -0.75 4.56 4.41 3hbbD1 TYR 512 HB2 0.01 0.00 0.08 -0.04 3.06 3.11 3hbbD1 TYR 512 HB3 0.01 0.08 0.08 -0.04 2.98 3.11 3hbbD1 TYR 512 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 3hbbD1 TYR 512 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 3hbbD1 PRO 513 HA 0.04 0.08 0.51 -0.51 4.44 4.56 3hbbD1 PRO 513 HB2 0.05 0.07 -0.05 -0.04 2.28 2.31 3hbbD1 PRO 513 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 3hbbD1 PRO 513 HG2 0.08 -0.01 0.04 -0.04 2.03 2.10 3hbbD1 PRO 513 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 3hbbD1 PRO 513 HD2 0.21 0.08 0.13 -0.04 3.68 4.06 3hbbD1 PRO 513 HD3 0.16 0.13 0.20 -0.04 3.65 4.10 3hbbD1 PRO 514 HA 0.04 0.13 0.65 -0.51 4.44 4.74 3hbbD1 PRO 514 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 3hbbD1 PRO 514 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 3hbbD1 PRO 514 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3hbbD1 PRO 514 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 3hbbD1 PRO 514 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 3hbbD1 PRO 514 HD3 0.03 0.14 0.15 -0.04 3.65 3.93 3hbbD1 ILE 515 H 0.01 0.25 0.07 -0.55 8.25 8.03 3hbbD1 ILE 515 HA -0.00 0.00 -0.06 -0.75 4.18 3.37 3hbbD1 ILE 515 HB 0.01 0.38 0.45 -0.04 1.89 2.69 3hbbD1 ILE 515 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.44 3hbbD1 ILE 515 HG13 0.00 -0.03 0.02 -0.04 1.21 1.16 3hbbD1 ILE 515 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 3hbbD1 ILE 515 HD13 0.00 -0.00 0.01 -0.04 0.88 0.86