============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 2 0.840 32.627 -2.209 46.512 -99.200 -91.000 TYR 12 0.840 22.622 -5.272 20.350 -99.200 -91.000 TRP 37 1.040 10.084 -2.452 27.910 -99.200 -91.000 TRP6 37 1.020 7.999 -1.390 27.588 -99.200 -91.000 PHE 47 1.000 8.081 -5.309 23.862 -99.200 -91.000 TRP 59 1.040 12.548 8.086 27.765 -99.200 -91.000 TRP6 59 1.020 12.629 6.416 29.438 -99.200 -91.000 PHE 60 1.000 9.008 9.350 30.976 -99.200 -91.000 PHE 71 1.000 2.128 12.532 9.153 -99.200 -91.000 TRP 73 1.040 -0.285 4.914 2.934 -99.200 -91.000 TRP6 73 1.020 1.930 5.494 2.332 -99.200 -91.000 TYR 84 0.840 4.348 3.570 30.464 -99.200 -91.000 TYR 93 0.840 20.959 14.922 20.410 -99.200 -91.000 TYR 99 0.840 13.513 8.237 15.252 -99.200 -91.000 TYR 122 0.840 33.915 1.332 5.953 -99.200 -91.000 PHE 123 1.000 36.994 -4.181 12.668 -99.200 -91.000 TYR 136 0.840 36.196 -9.480 9.869 -99.200 -91.000 TYR 139 0.840 37.739 -11.478 20.472 -99.200 -91.000 PHE 140 1.000 33.036 -8.870 13.309 -99.200 -91.000 HIS 151 0.900 22.438 -17.190 8.175 -99.200 -91.000 TRP 156 1.040 7.911 -18.957 4.417 -99.200 -91.000 TRP6 156 1.020 8.504 -16.937 5.497 -99.200 -91.000 PHE 157 1.000 13.147 -13.353 -0.032 -99.200 -91.000 TRP 162 1.040 2.981 -13.030 5.420 -99.200 -91.000 TRP6 162 1.020 1.863 -11.259 6.523 -99.200 -91.000 TYR 163 0.840 10.345 -11.510 4.273 -99.200 -91.000 PHE 165 1.000 9.303 -6.304 2.273 -99.200 -91.000 PHE 182 1.000 18.041 -14.615 0.533 -99.200 -91.000 TYR 187 0.840 10.583 -12.335 14.225 -99.200 -91.000 PHE 189 1.000 14.798 -14.689 8.995 -99.200 -91.000 TYR 191 0.840 6.951 -17.414 16.733 -99.200 -91.000 TYR 211 0.840 5.728 2.099 18.007 -99.200 -91.000 HIS 215 0.900 4.045 -13.770 20.723 -99.200 -91.000 TYR 224 0.840 26.037 -11.576 24.096 -99.200 -91.000 HIS 240 0.900 17.196 1.846 40.327 -99.200 -91.000 TYR 253 0.840 36.177 5.236 38.206 -99.200 -91.000 TYR 276 0.840 37.458 -4.271 38.687 -99.200 -91.000 PHE 278 1.000 33.537 -3.272 32.834 -99.200 -91.000 TRP 310 1.040 26.815 10.655 16.961 -99.200 -91.000 TRP6 310 1.020 25.345 11.474 15.288 -99.200 -91.000 HIS 323 0.900 7.243 1.025 -13.842 -99.200 -91.000 TRP 325 1.040 4.504 -2.880 -14.788 -99.200 -91.000 TRP6 325 1.020 3.844 -0.813 -15.732 -99.200 -91.000 HIS 331 0.900 -1.851 -9.381 4.171 -99.200 -91.000 TRP 343 1.040 30.818 -0.201 1.975 -99.200 -91.000 TRP6 343 1.020 29.860 1.627 3.133 -99.200 -91.000 PHE 351 1.000 24.590 -4.053 3.160 -99.200 -91.000 TRP 364 1.040 0.876 -0.196 -6.903 -99.200 -91.000 TRP6 364 1.020 -1.297 0.398 -6.180 -99.200 -91.000 TYR 368 0.840 14.510 0.979 -2.065 -99.200 -91.000 PHE 380 1.000 26.499 13.365 21.088 -99.200 -91.000 TYR 382 0.840 27.517 19.638 30.928 -99.200 -91.000 TRP 393 1.040 24.401 15.953 11.679 -99.200 -91.000 TRP6 393 1.020 26.253 14.752 10.821 -99.200 -91.000 PHE 409 1.000 18.027 3.501 -3.247 -99.200 -91.000 TYR 420 0.840 14.763 9.155 -6.015 -99.200 -91.000 TYR 422 0.840 10.520 13.910 -5.589 -99.200 -91.000 PHE 425 1.000 11.193 10.157 3.947 -99.200 -91.000 PHE 432 1.000 17.322 10.952 -2.089 -99.200 -91.000 PHE 436 1.000 16.601 8.135 9.185 -99.200 -91.000 TYR 438 0.840 15.348 4.217 12.308 -99.200 -91.000 HIS 439 0.900 21.767 1.671 11.473 -99.200 -91.000 TYR 453 0.840 42.679 -4.386 23.709 -99.200 -91.000 TYR 459 0.840 39.521 9.842 35.222 -99.200 -91.000 TYR 463 0.840 37.646 -1.038 32.335 -99.200 -91.000 PHE 479 1.000 21.982 -6.726 16.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4vA1 GLY 9 HA2 0.04 -0.03 0.17 -0.51 4.01 3.68 1b4vA1 GLY 9 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 1b4vA1 TYR 10 H 0.14 0.16 0.12 -0.55 8.29 8.16 1b4vA1 TYR 10 HA 0.01 0.33 1.02 -0.75 4.56 5.18 1b4vA1 TYR 10 HB2 0.00 -0.03 -0.08 -0.04 3.06 2.91 1b4vA1 TYR 10 HB3 0.00 -0.03 0.06 -0.04 2.98 2.98 1b4vA1 TYR 10 HD2 0.00 -0.03 -0.26 -0.04 7.15 6.82 1b4vA1 TYR 10 HE2 -0.01 -0.03 -0.21 -0.04 6.85 6.56 1b4vA1 VAL 11 H -0.54 0.66 0.29 -0.55 8.24 8.10 1b4vA1 VAL 11 HA -0.33 0.15 0.72 -0.75 4.13 3.92 1b4vA1 VAL 11 HB -0.15 -0.01 -0.06 -0.04 2.12 1.86 1b4vA1 VAL 11 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 1b4vA1 VAL 11 HG23 -0.08 -0.01 -0.30 -0.04 0.95 0.52 1b4vA1 PRO 12 HA -0.10 -0.06 0.51 -0.51 4.44 4.28 1b4vA1 PRO 12 HB2 0.07 0.22 0.22 -0.04 2.28 2.74 1b4vA1 PRO 12 HB3 0.15 0.00 0.14 -0.04 2.02 2.27 1b4vA1 PRO 12 HG2 0.04 0.01 0.18 -0.04 2.03 2.22 1b4vA1 PRO 12 HG3 0.10 0.01 0.11 -0.04 2.03 2.21 1b4vA1 PRO 12 HD2 -0.10 0.18 0.21 -0.04 3.68 3.94 1b4vA1 PRO 12 HD3 -0.20 0.12 0.15 -0.04 3.65 3.69 1b4vA1 ALA 13 H 0.02 0.58 0.10 -0.55 8.40 8.55 1b4vA1 ALA 13 HA 0.25 0.28 1.12 -0.75 4.34 5.23 1b4vA1 ALA 13 HB3 0.22 -0.01 -0.10 -0.04 1.41 1.48 1b4vA1 VAL 14 H 0.21 0.61 0.34 -0.55 8.24 8.85 1b4vA1 VAL 14 HA 0.03 0.27 1.00 -0.75 4.13 4.68 1b4vA1 VAL 14 HB 0.07 -0.03 0.05 -0.04 2.12 2.16 1b4vA1 VAL 14 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1b4vA1 VAL 14 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 1b4vA1 VAL 15 H 0.02 0.71 0.29 -0.55 8.24 8.71 1b4vA1 VAL 15 HA 0.13 0.24 0.97 -0.75 4.13 4.72 1b4vA1 VAL 15 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1b4vA1 VAL 15 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1b4vA1 VAL 15 HG23 -0.13 0.00 -0.25 -0.04 0.95 0.53 1b4vA1 ILE 16 H 0.06 0.62 0.33 -0.55 8.25 8.71 1b4vA1 ILE 16 HA 0.01 0.18 0.92 -0.75 4.18 4.54 1b4vA1 ILE 16 HB 0.01 -0.28 0.25 -0.04 1.89 1.83 1b4vA1 ILE 16 HG12 0.01 0.07 -0.08 -0.04 1.49 1.45 1b4vA1 ILE 16 HG13 0.02 0.12 -0.07 -0.04 1.21 1.24 1b4vA1 ILE 16 HG23 0.00 0.01 -0.02 -0.04 0.93 0.87 1b4vA1 ILE 16 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 1b4vA1 GLY 17 H 0.00 0.88 0.33 -0.55 8.43 9.10 1b4vA1 GLY 17 HA2 -0.01 -0.03 0.44 -0.51 4.01 3.89 1b4vA1 GLY 17 HA3 -0.01 0.09 0.52 -0.51 4.01 4.10 1b4vA1 THR 18 H -0.03 0.06 0.11 -0.55 8.28 7.88 1b4vA1 THR 18 HA -0.05 0.31 0.70 -0.75 4.39 4.59 1b4vA1 THR 18 HB -0.04 0.03 0.14 -0.04 4.32 4.41 1b4vA1 THR 18 HG23 -0.02 0.05 -0.36 -0.04 1.22 0.85 1b4vA1 GLY 19 H -0.05 0.20 0.01 -0.55 8.43 8.04 1b4vA1 GLY 19 HA2 -0.18 0.23 0.38 -0.51 4.01 3.93 1b4vA1 GLY 19 HA3 -0.04 -0.04 0.39 -0.51 4.01 3.81 1b4vA1 TYR 20 H 0.07 0.09 0.16 -0.55 8.29 8.06 1b4vA1 TYR 20 HA -0.15 0.16 0.37 -0.75 4.56 4.18 1b4vA1 TYR 20 HB2 -0.03 -0.13 0.15 -0.04 3.06 3.01 1b4vA1 TYR 20 HB3 -0.07 0.15 -0.06 -0.04 2.98 2.96 1b4vA1 TYR 20 HD2 -0.07 -0.01 0.09 -0.04 7.15 7.11 1b4vA1 TYR 20 HE2 -0.36 0.05 -0.03 -0.04 6.85 6.47 1b4vA1 GLY 21 H 0.07 -0.06 -0.05 -0.55 8.43 7.84 1b4vA1 GLY 21 HA2 -0.03 0.26 0.37 -0.51 4.01 4.10 1b4vA1 GLY 21 HA3 0.01 -0.00 0.02 -0.51 4.01 3.52 1b4vA1 ALA 22 H -0.03 -0.09 -0.42 -0.55 8.40 7.31 1b4vA1 ALA 22 HA -0.05 0.11 0.23 -0.75 4.34 3.88 1b4vA1 ALA 22 HB3 -0.04 0.02 -0.24 -0.04 1.41 1.11 1b4vA1 ALA 23 H -0.13 0.54 -0.28 -0.55 8.40 7.97 1b4vA1 ALA 23 HA -0.09 0.06 0.25 -0.75 4.34 3.80 1b4vA1 ALA 23 HB3 -0.15 -0.01 -0.05 -0.04 1.41 1.15 1b4vA1 VAL 24 H -0.30 0.45 -0.20 -0.55 8.24 7.64 1b4vA1 VAL 24 HA -0.36 0.04 0.36 -0.75 4.13 3.42 1b4vA1 VAL 24 HB -0.20 0.07 0.07 -0.04 2.12 2.01 1b4vA1 VAL 24 HG13 -0.09 -0.00 -0.30 -0.04 0.97 0.53 1b4vA1 VAL 24 HG23 -0.64 0.05 0.06 -0.04 0.95 0.38 1b4vA1 SER 25 H -0.15 0.38 -0.26 -0.55 8.46 7.88 1b4vA1 SER 25 HA -0.21 0.03 0.28 -0.75 4.49 3.84 1b4vA1 SER 25 HB2 -0.22 0.00 0.04 -0.04 3.95 3.73 1b4vA1 SER 25 HB3 -0.56 -0.01 -0.07 -0.04 3.93 3.25 1b4vA1 ALA 26 H -0.16 0.58 -0.17 -0.55 8.40 8.11 1b4vA1 ALA 26 HA -0.19 0.04 0.24 -0.75 4.34 3.68 1b4vA1 ALA 26 HB3 -0.09 0.00 -0.05 -0.04 1.41 1.23 1b4vA1 LEU 27 H -0.05 0.44 -0.31 -0.55 8.37 7.91 1b4vA1 LEU 27 HA -0.01 0.03 0.41 -0.75 4.35 4.02 1b4vA1 LEU 27 HB2 0.11 0.03 0.07 -0.04 1.64 1.82 1b4vA1 LEU 27 HB3 0.11 0.09 0.14 -0.04 1.64 1.94 1b4vA1 LEU 27 HG 0.04 0.01 -0.34 -0.04 1.64 1.30 1b4vA1 LEU 27 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.67 1b4vA1 LEU 27 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1b4vA1 ARG 28 H -0.05 0.48 -0.09 -0.55 8.46 8.25 1b4vA1 ARG 28 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1b4vA1 ARG 28 HB2 -0.10 0.05 0.02 -0.04 1.90 1.83 1b4vA1 ARG 28 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.66 1b4vA1 ARG 28 HG2 -0.00 0.23 0.06 -0.04 1.67 1.92 1b4vA1 ARG 28 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 1b4vA1 ARG 28 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1b4vA1 ARG 28 HD3 0.02 -0.02 -0.14 -0.04 3.22 3.04 1b4vA1 LEU 29 H -0.16 0.53 -0.24 -0.55 8.37 7.96 1b4vA1 LEU 29 HA -0.13 0.01 0.36 -0.75 4.35 3.83 1b4vA1 LEU 29 HB2 -0.20 0.06 0.06 -0.04 1.64 1.51 1b4vA1 LEU 29 HB3 -0.14 0.05 -0.11 -0.04 1.64 1.40 1b4vA1 LEU 29 HG -0.43 0.04 -0.04 -0.04 1.64 1.16 1b4vA1 LEU 29 HD13 -0.86 -0.04 -0.29 -0.04 0.93 -0.30 1b4vA1 LEU 29 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 1b4vA1 GLY 30 H -0.08 0.54 -0.20 -0.55 8.43 8.14 1b4vA1 GLY 30 HA2 -0.04 0.13 0.31 -0.51 4.01 3.91 1b4vA1 GLY 30 HA3 -0.04 0.04 0.27 -0.51 4.01 3.77 1b4vA1 GLU 31 H -0.04 0.49 -0.18 -0.55 8.60 8.33 1b4vA1 GLU 31 HA -0.02 0.06 0.45 -0.75 4.29 4.02 1b4vA1 GLU 31 HB2 -0.02 0.06 0.08 -0.04 2.09 2.16 1b4vA1 GLU 31 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1b4vA1 GLU 31 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.27 1b4vA1 GLU 31 HG3 -0.02 0.21 0.02 -0.04 2.34 2.51 1b4vA1 ALA 32 H -0.04 0.35 -0.45 -0.55 8.40 7.71 1b4vA1 ALA 32 HA -0.02 0.06 0.61 -0.75 4.34 4.23 1b4vA1 ALA 32 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.42 1b4vA1 GLY 33 H -0.02 0.39 -0.60 -0.55 8.43 7.66 1b4vA1 GLY 33 HA2 -0.01 0.06 0.24 -0.51 4.01 3.79 1b4vA1 GLY 33 HA3 0.00 0.04 0.49 -0.51 4.01 4.03 1b4vA1 VAL 34 H -0.02 0.52 -0.12 -0.55 8.24 8.07 1b4vA1 VAL 34 HA 0.04 0.09 0.72 -0.75 4.13 4.22 1b4vA1 VAL 34 HB -0.04 -0.05 -0.03 -0.04 2.12 1.96 1b4vA1 VAL 34 HG13 0.09 -0.00 -0.21 -0.04 0.97 0.81 1b4vA1 VAL 34 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.76 1b4vA1 GLN 35 H 0.03 0.13 0.18 -0.55 8.47 8.26 1b4vA1 GLN 35 HA -0.01 0.21 0.55 -0.75 4.36 4.36 1b4vA1 GLN 35 HB2 0.01 0.03 0.18 -0.04 2.15 2.33 1b4vA1 GLN 35 HB3 -0.01 -0.11 0.22 -0.04 2.02 2.08 1b4vA1 GLN 35 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 1b4vA1 GLN 35 HG3 -0.03 -0.02 -0.16 -0.04 2.39 2.14 1b4vA1 GLN 35 HE21 -0.02 -0.02 -0.26 -0.04 6.97 6.64 1b4vA1 GLN 35 HE22 -0.02 -0.04 -0.18 -0.04 7.69 7.41 1b4vA1 THR 36 H -0.03 0.82 0.47 -0.55 8.28 9.00 1b4vA1 THR 36 HA -0.02 0.28 1.02 -0.75 4.39 4.92 1b4vA1 THR 36 HB -0.06 -0.02 0.08 -0.04 4.32 4.28 1b4vA1 THR 36 HG23 -0.07 -0.06 -0.32 -0.04 1.22 0.73 1b4vA1 LEU 37 H -0.02 0.65 0.32 -0.55 8.37 8.77 1b4vA1 LEU 37 HA -0.04 0.18 1.01 -0.75 4.35 4.75 1b4vA1 LEU 37 HB2 -0.05 0.03 -0.05 -0.04 1.64 1.53 1b4vA1 LEU 37 HB3 -0.04 0.04 0.12 -0.04 1.64 1.72 1b4vA1 LEU 37 HG -0.05 -0.07 -0.48 -0.04 1.64 1.00 1b4vA1 LEU 37 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 1b4vA1 LEU 37 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 1b4vA1 MET 38 H -0.04 0.76 0.36 -0.55 8.47 8.99 1b4vA1 MET 38 HA -0.02 0.26 0.96 -0.75 4.52 4.97 1b4vA1 MET 38 HB2 -0.04 -0.07 0.13 -0.04 2.15 2.13 1b4vA1 MET 38 HB3 -0.03 -0.00 -0.06 -0.04 2.03 1.90 1b4vA1 MET 38 HG2 -0.05 -0.02 -0.14 -0.04 2.63 2.38 1b4vA1 MET 38 HG3 -0.04 0.13 -0.12 -0.04 2.56 2.49 1b4vA1 MET 38 HE3 -0.06 0.03 -0.22 -0.04 2.10 1.81 1b4vA1 LEU 39 H -0.01 0.58 0.35 -0.55 8.37 8.75 1b4vA1 LEU 39 HA -0.03 0.27 0.98 -0.75 4.35 4.81 1b4vA1 LEU 39 HB2 0.02 -0.12 0.16 -0.04 1.64 1.66 1b4vA1 LEU 39 HB3 0.05 0.08 -0.07 -0.04 1.64 1.65 1b4vA1 LEU 39 HG -0.02 0.02 -0.34 -0.04 1.64 1.26 1b4vA1 LEU 39 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1b4vA1 LEU 39 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.67 1b4vA1 GLU 40 H 0.02 0.80 0.27 -0.55 8.60 9.15 1b4vA1 GLU 40 HA 0.02 -0.05 0.95 -0.75 4.29 4.45 1b4vA1 GLU 40 HB2 0.01 -0.04 -0.24 -0.04 2.09 1.78 1b4vA1 GLU 40 HB3 0.03 0.14 -0.04 -0.04 1.99 2.08 1b4vA1 GLU 40 HG2 0.04 -0.03 -0.52 -0.04 2.34 1.79 1b4vA1 GLU 40 HG3 0.06 0.12 -0.40 -0.04 2.34 2.07 1b4vA1 MET 41 H 0.02 0.03 0.15 -0.55 8.47 8.11 1b4vA1 MET 41 HA 0.13 0.11 0.10 -0.75 4.52 4.11 1b4vA1 MET 41 HB2 0.17 0.08 -0.06 -0.04 2.15 2.31 1b4vA1 MET 41 HB3 0.05 0.01 0.02 -0.04 2.03 2.07 1b4vA1 MET 41 HG2 -0.10 -0.18 0.12 -0.04 2.63 2.43 1b4vA1 MET 41 HG3 -0.29 0.05 -0.16 -0.04 2.56 2.12 1b4vA1 MET 41 HE3 -0.05 0.03 -0.07 -0.04 2.10 1.97 1b4vA1 GLY 42 H 0.03 -0.14 -0.19 -0.55 8.43 7.59 1b4vA1 GLY 42 HA2 0.44 0.28 0.50 -0.51 4.01 4.72 1b4vA1 GLY 42 HA3 0.16 -0.04 -0.00 -0.51 4.01 3.62 1b4vA1 GLN 43 H 0.18 0.31 0.07 -0.55 8.47 8.48 1b4vA1 GLN 43 HA -0.08 0.17 0.68 -0.75 4.36 4.38 1b4vA1 GLN 43 HB2 -1.14 0.03 -0.09 -0.04 2.15 0.90 1b4vA1 GLN 43 HB3 -0.51 0.04 0.02 -0.04 2.02 1.52 1b4vA1 GLN 43 HG2 -0.22 -0.01 -0.05 -0.04 2.40 2.08 1b4vA1 GLN 43 HG3 -0.19 0.10 0.06 -0.04 2.39 2.32 1b4vA1 GLN 43 HE21 -0.49 -0.07 -0.02 -0.04 6.97 6.36 1b4vA1 GLN 43 HE22 -0.52 0.59 0.10 -0.04 7.69 7.82 1b4vA1 LEU 44 H -0.15 0.24 0.13 -0.55 8.37 8.03 1b4vA1 LEU 44 HA 0.04 0.00 0.69 -0.75 4.35 4.32 1b4vA1 LEU 44 HB2 -0.02 0.01 0.07 -0.04 1.64 1.65 1b4vA1 LEU 44 HB3 -0.07 0.03 0.19 -0.04 1.64 1.74 1b4vA1 LEU 44 HG -0.02 -0.00 -0.29 -0.04 1.64 1.29 1b4vA1 LEU 44 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 1b4vA1 LEU 44 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.82 1b4vA1 TRP 45 H 0.31 0.16 0.07 -0.55 7.97 7.96 1b4vA1 TRP 45 HA -0.05 0.09 0.47 -0.75 4.62 4.38 1b4vA1 TRP 45 HB2 0.16 -0.02 0.16 -0.04 3.23 3.48 1b4vA1 TRP 45 HB3 -0.26 0.05 0.03 -0.04 3.23 3.01 1b4vA1 TRP 45 HD1 0.12 -0.08 0.06 -0.04 7.22 7.28 1b4vA1 TRP 45 HE1 0.15 0.18 0.14 -0.04 10.20 10.62 1b4vA1 TRP 45 HE3 -0.25 0.02 -0.08 -0.04 7.59 7.24 1b4vA1 TRP 45 HZ2 0.17 0.16 -0.13 -0.04 7.44 7.60 1b4vA1 TRP 45 HZ3 0.11 0.08 0.08 -0.04 7.13 7.36 1b4vA1 TRP 45 HH2 0.27 -0.07 0.11 -0.04 7.19 7.45 1b4vA1 ASN 46 H -0.08 0.27 0.25 -0.55 8.53 8.42 1b4vA1 ASN 46 HA -0.03 0.16 0.65 -0.75 4.76 4.78 1b4vA1 ASN 46 HB2 -0.02 0.02 0.12 -0.04 2.88 2.96 1b4vA1 ASN 46 HB3 0.00 -0.02 -0.29 -0.04 2.79 2.45 1b4vA1 ASN 46 HD21 -0.03 -0.00 -0.06 -0.04 7.03 6.90 1b4vA1 ASN 46 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1b4vA1 GLN 47 H -0.08 0.05 0.12 -0.55 8.47 8.00 1b4vA1 GLN 47 HA -0.04 0.26 0.93 -0.75 4.36 4.75 1b4vA1 GLN 47 HB2 -0.10 -0.06 0.12 -0.04 2.15 2.08 1b4vA1 GLN 47 HB3 -0.05 0.12 -0.01 -0.04 2.02 2.04 1b4vA1 GLN 47 HG2 -0.09 -0.10 -0.05 -0.04 2.40 2.12 1b4vA1 GLN 47 HG3 -0.08 -0.01 0.01 -0.04 2.39 2.27 1b4vA1 GLN 47 HE21 -0.03 0.02 -0.05 -0.04 6.97 6.87 1b4vA1 GLN 47 HE22 -0.05 -0.12 -0.25 -0.04 7.69 7.23 1b4vA1 PRO 48 HA -0.03 -0.05 -0.08 -0.51 4.44 3.78 1b4vA1 PRO 48 HB2 -0.01 0.04 -0.09 -0.04 2.28 2.18 1b4vA1 PRO 48 HB3 -0.01 0.10 -0.04 -0.04 2.02 2.02 1b4vA1 PRO 48 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1b4vA1 PRO 48 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1b4vA1 PRO 48 HD2 -0.03 0.05 0.25 -0.04 3.68 3.92 1b4vA1 PRO 48 HD3 -0.03 0.18 0.11 -0.04 3.65 3.87 1b4vA1 GLY 49 H 0.00 0.71 0.03 -0.55 8.43 8.62 1b4vA1 GLY 49 HA2 -0.01 0.14 0.59 -0.51 4.01 4.21 1b4vA1 GLY 49 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1b4vA1 PRO 50 HA -0.01 0.13 0.42 -0.51 4.44 4.46 1b4vA1 PRO 50 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1b4vA1 PRO 50 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1b4vA1 PRO 50 HG2 -0.05 0.02 0.09 -0.04 2.03 2.04 1b4vA1 PRO 50 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 1b4vA1 PRO 50 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1b4vA1 PRO 50 HD3 -0.03 0.14 0.23 -0.04 3.65 3.95 1b4vA1 ASP 51 H 0.01 0.07 -0.30 -0.55 8.40 7.63 1b4vA1 ASP 51 HA 0.01 0.23 0.76 -0.75 4.63 4.88 1b4vA1 ASP 51 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 1b4vA1 ASP 51 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1b4vA1 GLY 52 H 0.01 0.47 -0.45 -0.55 8.43 7.91 1b4vA1 GLY 52 HA2 0.01 0.09 0.23 -0.51 4.01 3.82 1b4vA1 GLY 52 HA3 0.02 0.12 0.47 -0.51 4.01 4.11 1b4vA1 ASN 53 H 0.02 -0.01 -0.49 -0.55 8.53 7.51 1b4vA1 ASN 53 HA -0.00 0.23 0.84 -0.75 4.76 5.06 1b4vA1 ASN 53 HB2 0.04 0.00 -0.10 -0.04 2.88 2.79 1b4vA1 ASN 53 HB3 0.03 -0.05 0.00 -0.04 2.79 2.73 1b4vA1 ASN 53 HD21 0.08 0.02 -0.04 -0.04 7.03 7.04 1b4vA1 ASN 53 HD22 0.07 -0.01 -0.04 -0.04 7.74 7.71 1b4vA1 ILE 54 H -0.10 0.16 0.07 -0.55 8.25 7.83 1b4vA1 ILE 54 HA -0.07 0.24 0.37 -0.75 4.18 3.96 1b4vA1 ILE 54 HB -0.48 -0.04 0.03 -0.04 1.89 1.36 1b4vA1 ILE 54 HG12 -0.11 -0.03 -0.56 -0.04 1.49 0.75 1b4vA1 ILE 54 HG13 -0.11 -0.03 -0.17 -0.04 1.21 0.87 1b4vA1 ILE 54 HG23 -0.64 0.03 -0.30 -0.04 0.93 -0.01 1b4vA1 ILE 54 HD13 -0.11 0.07 -0.09 -0.04 0.88 0.70 1b4vA1 PHE 55 H -0.03 0.03 -0.09 -0.55 8.34 7.69 1b4vA1 PHE 55 HA 0.03 0.18 0.80 -0.75 4.62 4.88 1b4vA1 PHE 55 HB2 -0.03 -0.13 -0.31 -0.04 3.15 2.64 1b4vA1 PHE 55 HB3 -0.06 0.37 -0.12 -0.04 3.06 3.21 1b4vA1 PHE 55 HD2 -0.34 0.01 -0.30 -0.04 7.28 6.61 1b4vA1 PHE 55 HE2 -0.67 0.04 -0.05 -0.04 7.38 6.66 1b4vA1 PHE 55 HZ -0.06 -0.04 -0.01 -0.04 7.32 7.17 1b4vA1 CYS 56 H 0.18 0.14 0.07 -0.55 8.50 8.34 1b4vA1 CYS 56 HA 0.10 0.11 0.63 -0.75 4.58 4.67 1b4vA1 CYS 56 HB2 0.05 0.33 0.07 -0.04 2.97 3.38 1b4vA1 CYS 56 HB3 0.05 -0.08 0.05 -0.04 2.97 2.95 1b4vA1 GLY 57 H 0.11 0.12 0.08 -0.55 8.43 8.19 1b4vA1 GLY 57 HA2 0.12 0.11 0.67 -0.51 4.01 4.40 1b4vA1 GLY 57 HA3 0.10 0.10 0.35 -0.51 4.01 4.05 1b4vA1 MET 58 H 0.05 0.77 0.37 -0.55 8.47 9.12 1b4vA1 MET 58 HA 0.27 0.10 0.48 -0.75 4.52 4.62 1b4vA1 MET 58 HB2 -0.02 0.09 0.11 -0.04 2.15 2.29 1b4vA1 MET 58 HB3 -0.02 -0.00 0.09 -0.04 2.03 2.06 1b4vA1 MET 58 HG2 -0.47 -0.00 -0.00 -0.04 2.63 2.12 1b4vA1 MET 58 HG3 -0.14 -0.03 0.03 -0.04 2.56 2.39 1b4vA1 MET 58 HE3 -0.09 0.01 -0.26 -0.04 2.10 1.72 1b4vA1 LEU 59 H 0.08 0.08 -0.15 -0.55 8.37 7.83 1b4vA1 LEU 59 HA 0.06 0.20 0.75 -0.75 4.35 4.61 1b4vA1 LEU 59 HB2 0.05 -0.04 0.05 -0.04 1.64 1.65 1b4vA1 LEU 59 HB3 0.04 0.02 0.03 -0.04 1.64 1.70 1b4vA1 LEU 59 HG 0.03 0.02 -0.01 -0.04 1.64 1.65 1b4vA1 LEU 59 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1b4vA1 LEU 59 HD23 0.02 0.04 -0.17 -0.04 0.89 0.74 1b4vA1 ASN 60 H 0.10 0.06 -0.49 -0.55 8.53 7.65 1b4vA1 ASN 60 HA 0.04 0.29 0.70 -0.75 4.76 5.03 1b4vA1 ASN 60 HB2 0.03 0.02 0.10 -0.04 2.88 3.00 1b4vA1 ASN 60 HB3 0.04 0.03 -0.14 -0.04 2.79 2.69 1b4vA1 ASN 60 HD21 0.06 -0.07 0.06 -0.04 7.03 7.04 1b4vA1 ASN 60 HD22 0.04 0.06 0.04 -0.04 7.74 7.83 1b4vA1 PRO 61 HA -0.07 -0.05 0.45 -0.51 4.44 4.25 1b4vA1 PRO 61 HB2 -0.13 -0.05 -0.01 -0.04 2.28 2.05 1b4vA1 PRO 61 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1b4vA1 PRO 61 HG2 0.02 0.08 -0.05 -0.04 2.03 2.04 1b4vA1 PRO 61 HG3 0.10 0.04 -0.13 -0.04 2.03 2.00 1b4vA1 PRO 61 HD2 0.06 0.24 -0.34 -0.04 3.68 3.60 1b4vA1 PRO 61 HD3 0.13 0.18 -0.40 -0.04 3.65 3.51 1b4vA1 ASP 62 H -0.11 0.02 0.20 -0.55 8.40 7.97 1b4vA1 ASP 62 HA -0.05 0.27 0.54 -0.75 4.63 4.63 1b4vA1 ASP 62 HB2 -0.06 -0.07 0.23 -0.04 2.71 2.77 1b4vA1 ASP 62 HB3 -0.03 0.22 -0.04 -0.04 2.70 2.81 1b4vA1 LYS 63 H -0.10 0.21 0.16 -0.55 8.42 8.14 1b4vA1 LYS 63 HA -0.04 0.13 0.35 -0.75 4.32 4.01 1b4vA1 LYS 63 HB2 -0.13 0.16 0.13 -0.04 1.87 1.99 1b4vA1 LYS 63 HB3 -0.14 -0.04 0.18 -0.04 1.79 1.75 1b4vA1 LYS 63 HG2 -0.29 -0.07 0.11 -0.04 1.46 1.17 1b4vA1 LYS 63 HG3 -0.76 0.02 -0.15 -0.04 1.46 0.53 1b4vA1 LYS 63 HD2 -0.65 0.06 -0.03 -0.04 1.69 1.03 1b4vA1 LYS 63 HD3 -0.28 -0.01 0.05 -0.04 1.68 1.39 1b4vA1 LYS 63 HE2 -0.37 -0.01 0.02 -0.04 2.99 2.60 1b4vA1 LYS 63 HE3 -1.09 -0.00 -0.03 -0.04 2.99 1.83 1b4vA1 ARG 64 H -0.02 0.06 -0.29 -0.55 8.46 7.65 1b4vA1 ARG 64 HA 0.54 0.11 0.42 -0.75 4.34 4.67 1b4vA1 ARG 64 HB2 0.12 -0.06 0.05 -0.04 1.90 1.98 1b4vA1 ARG 64 HB3 0.38 0.06 0.15 -0.04 1.80 2.35 1b4vA1 ARG 64 HG2 0.42 0.05 0.05 -0.04 1.67 2.15 1b4vA1 ARG 64 HG3 0.01 -0.10 0.05 -0.04 1.67 1.58 1b4vA1 ARG 64 HD2 0.28 0.29 0.09 -0.04 3.22 3.84 1b4vA1 ARG 64 HD3 0.12 0.01 0.06 -0.04 3.22 3.36 1b4vA1 SER 65 H -0.09 0.50 -0.26 -0.55 8.46 8.06 1b4vA1 SER 65 HA -0.23 0.09 0.67 -0.75 4.49 4.27 1b4vA1 SER 65 HB2 -1.96 -0.00 0.11 -0.04 3.95 2.06 1b4vA1 SER 65 HB3 -0.68 -0.13 0.15 -0.04 3.93 3.23 1b4vA1 SER 66 H 0.05 0.40 -0.19 -0.55 8.46 8.18 1b4vA1 SER 66 HA 0.14 0.38 1.11 -0.75 4.49 5.37 1b4vA1 SER 66 HB2 0.03 -0.00 -0.07 -0.04 3.95 3.86 1b4vA1 SER 66 HB3 0.09 0.00 -0.11 -0.04 3.93 3.88 1b4vA1 TRP 67 H 0.32 0.47 0.11 -0.55 7.97 8.32 1b4vA1 TRP 67 HA -0.07 0.09 0.71 -0.75 4.62 4.60 1b4vA1 TRP 67 HB2 0.10 0.06 -0.26 -0.04 3.23 3.08 1b4vA1 TRP 67 HB3 0.10 -0.09 0.09 -0.04 3.23 3.28 1b4vA1 TRP 67 HD1 0.16 0.00 -0.11 -0.04 7.22 7.23 1b4vA1 TRP 67 HE1 0.12 0.00 -0.10 -0.04 10.20 10.18 1b4vA1 TRP 67 HE3 0.11 0.47 -0.14 -0.04 7.59 7.99 1b4vA1 TRP 67 HZ2 0.11 0.00 -0.12 -0.04 7.44 7.40 1b4vA1 TRP 67 HZ3 0.10 -0.04 -0.06 -0.04 7.13 7.09 1b4vA1 TRP 67 HH2 0.14 0.22 -0.18 -0.04 7.19 7.33 1b4vA1 PHE 68 H -0.77 0.82 0.44 -0.55 8.34 8.28 1b4vA1 PHE 68 HA -0.14 -0.14 0.48 -0.75 4.62 4.06 1b4vA1 PHE 68 HB2 -0.34 0.04 -0.17 -0.04 3.15 2.63 1b4vA1 PHE 68 HB3 -0.18 0.01 0.10 -0.04 3.06 2.94 1b4vA1 PHE 68 HD2 -1.32 -0.02 -0.22 -0.04 7.28 5.68 1b4vA1 PHE 68 HE2 -1.10 0.05 -0.46 -0.04 7.38 5.83 1b4vA1 PHE 68 HZ -0.47 -0.05 -0.27 -0.04 7.32 6.49 1b4vA1 LYS 69 H 0.00 0.18 -0.05 -0.55 8.42 8.00 1b4vA1 LYS 69 HA 0.07 0.18 0.81 -0.75 4.32 4.63 1b4vA1 LYS 69 HB2 0.06 -0.01 -0.10 -0.04 1.87 1.77 1b4vA1 LYS 69 HB3 0.06 -0.02 0.09 -0.04 1.79 1.89 1b4vA1 LYS 69 HG2 0.12 0.06 -0.37 -0.04 1.46 1.24 1b4vA1 LYS 69 HG3 0.10 -0.04 -0.04 -0.04 1.46 1.43 1b4vA1 LYS 69 HD2 0.07 -0.06 0.07 -0.04 1.69 1.72 1b4vA1 LYS 69 HD3 0.10 0.22 0.04 -0.04 1.68 2.00 1b4vA1 LYS 69 HE2 0.07 -0.10 0.08 -0.04 2.99 2.99 1b4vA1 LYS 69 HE3 0.07 0.01 0.10 -0.04 2.99 3.13 1b4vA1 ASN 70 H 0.04 0.15 0.11 -0.55 8.53 8.29 1b4vA1 ASN 70 HA 0.02 0.44 0.84 -0.75 4.76 5.30 1b4vA1 ASN 70 HB2 0.02 0.01 0.21 -0.04 2.88 3.08 1b4vA1 ASN 70 HB3 0.03 0.00 0.05 -0.04 2.79 2.83 1b4vA1 ASN 70 HD21 0.03 -0.01 0.01 -0.04 7.03 7.01 1b4vA1 ASN 70 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 1b4vA1 ARG 71 H 0.04 0.17 -0.16 -0.55 8.46 7.95 1b4vA1 ARG 71 HA 0.02 0.13 0.64 -0.75 4.34 4.39 1b4vA1 ARG 71 HB2 0.03 0.03 -0.16 -0.04 1.90 1.76 1b4vA1 ARG 71 HB3 0.05 -0.06 -0.06 -0.04 1.80 1.69 1b4vA1 ARG 71 HG2 0.06 0.30 -0.14 -0.04 1.67 1.85 1b4vA1 ARG 71 HG3 0.03 0.01 -0.31 -0.04 1.67 1.37 1b4vA1 ARG 71 HD2 0.04 -0.04 -0.10 -0.04 3.22 3.07 1b4vA1 ARG 71 HD3 0.06 -0.05 -0.09 -0.04 3.22 3.10 1b4vA1 THR 72 H 0.02 0.55 0.15 -0.55 8.28 8.46 1b4vA1 THR 72 HA 0.03 0.04 0.41 -0.75 4.39 4.11 1b4vA1 THR 72 HB 0.01 0.03 0.01 -0.04 4.32 4.32 1b4vA1 THR 72 HG23 -0.04 0.07 -0.23 -0.04 1.22 0.98 1b4vA1 GLU 73 H 0.12 0.20 0.11 -0.55 8.60 8.48 1b4vA1 GLU 73 HA 0.16 0.16 0.77 -0.75 4.29 4.62 1b4vA1 GLU 73 HB2 0.21 -0.03 -0.04 -0.04 2.09 2.18 1b4vA1 GLU 73 HB3 0.21 0.02 -0.04 -0.04 1.99 2.14 1b4vA1 GLU 73 HG2 0.14 0.03 -0.10 -0.04 2.34 2.37 1b4vA1 GLU 73 HG3 0.12 0.09 -0.45 -0.04 2.34 2.06 1b4vA1 ALA 74 H 0.24 0.09 0.02 -0.55 8.40 8.21 1b4vA1 ALA 74 HA 0.16 0.24 0.49 -0.75 4.34 4.48 1b4vA1 ALA 74 HB3 0.17 -0.00 -0.18 -0.04 1.41 1.36 1b4vA1 PRO 75 HA 0.05 0.02 0.41 -0.51 4.44 4.42 1b4vA1 PRO 75 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 1b4vA1 PRO 75 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1b4vA1 PRO 75 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 1b4vA1 PRO 75 HG3 -0.11 0.05 0.06 -0.04 2.03 1.99 1b4vA1 PRO 75 HD2 0.08 0.05 0.13 -0.04 3.68 3.89 1b4vA1 PRO 75 HD3 0.14 0.29 0.21 -0.04 3.65 4.25 1b4vA1 LEU 76 H 0.01 0.10 0.13 -0.55 8.37 8.06 1b4vA1 LEU 76 HA 0.10 0.01 0.38 -0.75 4.35 4.08 1b4vA1 LEU 76 HB2 -0.17 0.03 0.13 -0.04 1.64 1.57 1b4vA1 LEU 76 HB3 -0.25 0.00 0.07 -0.04 1.64 1.43 1b4vA1 LEU 76 HG -0.12 0.01 -0.13 -0.04 1.64 1.36 1b4vA1 LEU 76 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 1b4vA1 LEU 76 HD23 -1.01 -0.01 -0.05 -0.04 0.89 -0.22 1b4vA1 GLY 77 H 0.18 0.15 0.14 -0.55 8.43 8.35 1b4vA1 GLY 77 HA2 -0.07 -0.03 0.26 -0.51 4.01 3.66 1b4vA1 GLY 77 HA3 0.09 0.21 0.69 -0.51 4.01 4.48 1b4vA1 SER 78 H 0.14 0.65 -0.13 -0.55 8.46 8.58 1b4vA1 SER 78 HA 0.49 0.22 1.00 -0.75 4.49 5.45 1b4vA1 SER 78 HB2 0.21 -0.09 0.12 -0.04 3.95 4.15 1b4vA1 SER 78 HB3 0.09 0.00 -0.12 -0.04 3.93 3.86 1b4vA1 PHE 79 H 0.23 0.19 -0.06 -0.55 8.34 8.15 1b4vA1 PHE 79 HA 0.03 0.03 0.31 -0.75 4.62 4.23 1b4vA1 PHE 79 HB2 0.02 0.01 0.05 -0.04 3.15 3.20 1b4vA1 PHE 79 HB3 -0.06 0.10 0.02 -0.04 3.06 3.07 1b4vA1 PHE 79 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.05 1b4vA1 PHE 79 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 1b4vA1 PHE 79 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 1b4vA1 LEU 80 H -0.17 0.14 -0.22 -0.55 8.37 7.57 1b4vA1 LEU 80 HA -0.38 0.09 0.36 -0.75 4.35 3.66 1b4vA1 LEU 80 HB2 -1.90 -0.02 -0.02 -0.04 1.64 -0.33 1b4vA1 LEU 80 HB3 -1.16 0.05 0.00 -0.04 1.64 0.49 1b4vA1 LEU 80 HG -0.30 -0.02 0.02 -0.04 1.64 1.30 1b4vA1 LEU 80 HD13 -0.45 0.00 -0.11 -0.04 0.93 0.34 1b4vA1 LEU 80 HD23 -0.16 0.02 -0.01 -0.04 0.89 0.70 1b4vA1 TRP 81 H 0.04 0.21 -0.36 -0.55 7.97 7.31 1b4vA1 TRP 81 HA -0.07 0.24 0.98 -0.75 4.62 5.02 1b4vA1 TRP 81 HB2 -0.06 -0.01 0.04 -0.04 3.23 3.16 1b4vA1 TRP 81 HB3 -0.06 0.07 0.06 -0.04 3.23 3.25 1b4vA1 TRP 81 HD1 -0.04 0.05 -0.06 -0.04 7.22 7.13 1b4vA1 TRP 81 HE1 -0.00 0.04 -0.06 -0.04 10.20 10.13 1b4vA1 TRP 81 HE3 -0.06 0.00 0.04 -0.04 7.59 7.53 1b4vA1 TRP 81 HZ2 -0.00 0.06 -0.02 -0.04 7.44 7.44 1b4vA1 TRP 81 HZ3 -0.09 0.26 0.10 -0.04 7.13 7.36 1b4vA1 TRP 81 HH2 -0.07 -0.02 -0.03 -0.04 7.19 7.03 1b4vA1 LEU 82 H 0.07 0.56 0.16 -0.55 8.37 8.62 1b4vA1 LEU 82 HA 0.04 0.26 0.94 -0.75 4.35 4.83 1b4vA1 LEU 82 HB2 0.09 0.04 0.03 -0.04 1.64 1.76 1b4vA1 LEU 82 HB3 0.06 0.00 0.05 -0.04 1.64 1.71 1b4vA1 LEU 82 HG 0.06 0.09 -0.00 -0.04 1.64 1.75 1b4vA1 LEU 82 HD13 0.10 0.01 -0.35 -0.04 0.93 0.65 1b4vA1 LEU 82 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 1b4vA1 ASP 83 H -0.32 0.43 -0.07 -0.55 8.40 7.89 1b4vA1 ASP 83 HA -0.20 0.02 0.41 -0.75 4.63 4.11 1b4vA1 ASP 83 HB2 -1.60 0.02 0.13 -0.04 2.71 1.22 1b4vA1 ASP 83 HB3 -0.63 0.04 0.02 -0.04 2.70 2.09 1b4vA1 VAL 84 H -0.13 0.13 -0.38 -0.55 8.24 7.31 1b4vA1 VAL 84 HA -0.07 0.05 0.31 -0.75 4.13 3.67 1b4vA1 VAL 84 HB -0.06 -0.03 0.04 -0.04 2.12 2.03 1b4vA1 VAL 84 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.89 1b4vA1 VAL 84 HG23 -0.02 -0.00 -0.00 -0.04 0.95 0.88 1b4vA1 VAL 85 H -0.02 0.21 -0.48 -0.55 8.24 7.40 1b4vA1 VAL 85 HA 0.00 0.16 0.76 -0.75 4.13 4.31 1b4vA1 VAL 85 HB 0.03 0.04 0.10 -0.04 2.12 2.25 1b4vA1 VAL 85 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 1b4vA1 VAL 85 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1b4vA1 ASN 86 H -0.02 0.37 -0.36 -0.55 8.53 7.98 1b4vA1 ASN 86 HA 0.03 -0.02 0.34 -0.75 4.76 4.35 1b4vA1 ASN 86 HB2 0.00 0.20 0.09 -0.04 2.88 3.13 1b4vA1 ASN 86 HB3 0.04 -0.02 -0.13 -0.04 2.79 2.64 1b4vA1 ASN 86 HD21 0.12 -0.27 -0.13 -0.04 7.03 6.71 1b4vA1 ASN 86 HD22 0.04 0.01 0.01 -0.04 7.74 7.77 1b4vA1 ARG 87 H 0.02 0.10 0.18 -0.55 8.46 8.20 1b4vA1 ARG 87 HA 0.01 0.14 0.77 -0.75 4.34 4.51 1b4vA1 ARG 87 HB2 -0.00 -0.03 -0.04 -0.04 1.90 1.78 1b4vA1 ARG 87 HB3 -0.00 -0.00 0.08 -0.04 1.80 1.83 1b4vA1 ARG 87 HG2 0.00 0.21 -0.55 -0.04 1.67 1.29 1b4vA1 ARG 87 HG3 -0.00 -0.05 -0.08 -0.04 1.67 1.50 1b4vA1 ARG 87 HD2 0.00 -0.12 0.03 -0.04 3.22 3.09 1b4vA1 ARG 87 HD3 0.00 0.24 0.05 -0.04 3.22 3.47 1b4vA1 ASN 88 H 0.01 0.12 0.16 -0.55 8.53 8.27 1b4vA1 ASN 88 HA 0.01 0.14 0.75 -0.75 4.76 4.91 1b4vA1 ASN 88 HB2 0.00 -0.06 0.14 -0.04 2.88 2.93 1b4vA1 ASN 88 HB3 0.01 0.09 0.10 -0.04 2.79 2.94 1b4vA1 ASN 88 HD21 0.01 -0.02 0.02 -0.04 7.03 7.01 1b4vA1 ASN 88 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1b4vA1 ILE 89 H 0.00 0.63 -0.02 -0.55 8.25 8.31 1b4vA1 ILE 89 HA -0.02 0.12 0.76 -0.75 4.18 4.28 1b4vA1 ILE 89 HB -0.04 -0.00 -0.03 -0.04 1.89 1.78 1b4vA1 ILE 89 HG12 0.00 -0.10 -0.47 -0.04 1.49 0.87 1b4vA1 ILE 89 HG13 -0.00 0.14 -0.47 -0.04 1.21 0.84 1b4vA1 ILE 89 HG23 -0.03 -0.01 -0.42 -0.04 0.93 0.43 1b4vA1 ILE 89 HD13 -0.01 0.00 -0.31 -0.04 0.88 0.52 1b4vA1 ASP 90 H -0.04 0.04 0.12 -0.55 8.40 7.97 1b4vA1 ASP 90 HA 0.00 0.13 0.61 -0.75 4.63 4.62 1b4vA1 ASP 90 HB2 -0.04 -0.09 0.11 -0.04 2.71 2.64 1b4vA1 ASP 90 HB3 0.00 0.13 0.04 -0.04 2.70 2.84 1b4vA1 PRO 91 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1b4vA1 PRO 91 HB2 0.19 0.04 0.07 -0.04 2.28 2.54 1b4vA1 PRO 91 HB3 0.21 0.01 -0.04 -0.04 2.02 2.16 1b4vA1 PRO 91 HG2 0.06 0.01 0.04 -0.04 2.03 2.10 1b4vA1 PRO 91 HG3 0.05 0.02 -0.14 -0.04 2.03 1.93 1b4vA1 PRO 91 HD2 0.03 0.04 0.23 -0.04 3.68 3.94 1b4vA1 PRO 91 HD3 0.02 0.21 0.26 -0.04 3.65 4.10 1b4vA1 TYR 92 H -0.38 0.13 0.43 -0.55 8.29 7.91 1b4vA1 TYR 92 HA -0.53 0.28 0.86 -0.75 4.56 4.42 1b4vA1 TYR 92 HB2 -0.18 0.05 -0.23 -0.04 3.06 2.67 1b4vA1 TYR 92 HB3 -0.21 0.10 0.09 -0.04 2.98 2.92 1b4vA1 TYR 92 HD2 -0.07 0.13 -0.21 -0.04 7.15 6.96 1b4vA1 TYR 92 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 1b4vA1 ALA 93 H -1.32 0.40 0.24 -0.55 8.40 7.18 1b4vA1 ALA 93 HA -1.32 0.05 0.57 -0.75 4.34 2.89 1b4vA1 ALA 93 HB3 -0.36 -0.03 0.18 -0.04 1.41 1.16 1b4vA1 GLY 94 H -0.19 0.64 -0.03 -0.55 8.43 8.30 1b4vA1 GLY 94 HA2 0.60 0.00 0.38 -0.51 4.01 4.48 1b4vA1 GLY 94 HA3 0.28 0.10 -0.05 -0.51 4.01 3.84 1b4vA1 VAL 95 H 0.14 0.56 0.11 -0.55 8.24 8.50 1b4vA1 VAL 95 HA 0.25 0.25 0.54 -0.75 4.13 4.42 1b4vA1 VAL 95 HB -1.12 0.03 0.10 -0.04 2.12 1.10 1b4vA1 VAL 95 HG13 -0.18 0.10 -0.03 -0.04 0.97 0.82 1b4vA1 VAL 95 HG23 -0.52 -0.03 -0.09 -0.04 0.95 0.27 1b4vA1 LEU 96 H 0.15 0.25 -0.15 -0.55 8.37 8.06 1b4vA1 LEU 96 HA 0.08 0.12 1.03 -0.75 4.35 4.83 1b4vA1 LEU 96 HB2 0.16 0.12 0.09 -0.04 1.64 1.98 1b4vA1 LEU 96 HB3 0.25 0.26 0.24 -0.04 1.64 2.35 1b4vA1 LEU 96 HG 0.25 -0.08 -0.30 -0.04 1.64 1.47 1b4vA1 LEU 96 HD13 0.10 0.01 -0.06 -0.04 0.93 0.94 1b4vA1 LEU 96 HD23 0.25 0.02 -0.04 -0.04 0.89 1.08 1b4vA1 ASP 97 H 0.08 0.75 0.32 -0.55 8.40 9.00 1b4vA1 ASP 97 HA 0.20 0.14 1.05 -0.75 4.63 5.27 1b4vA1 ASP 97 HB2 -0.06 0.00 -0.12 -0.04 2.71 2.49 1b4vA1 ASP 97 HB3 -0.08 -0.05 0.09 -0.04 2.70 2.63 1b4vA1 ARG 98 H 0.06 0.26 0.11 -0.55 8.46 8.33 1b4vA1 ARG 98 HA -0.44 0.10 0.71 -0.75 4.34 3.96 1b4vA1 ARG 98 HB2 -0.23 -0.01 -0.00 -0.04 1.90 1.62 1b4vA1 ARG 98 HB3 -0.06 0.04 0.16 -0.04 1.80 1.90 1b4vA1 ARG 98 HG2 -0.23 0.00 -0.35 -0.04 1.67 1.06 1b4vA1 ARG 98 HG3 -0.86 -0.04 -0.15 -0.04 1.67 0.58 1b4vA1 ARG 98 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.17 1b4vA1 ARG 98 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 1b4vA1 VAL 99 H -0.15 0.82 0.24 -0.55 8.24 8.60 1b4vA1 VAL 99 HA -0.13 0.14 0.77 -0.75 4.13 4.15 1b4vA1 VAL 99 HB -0.13 -0.08 0.20 -0.04 2.12 2.06 1b4vA1 VAL 99 HG13 -0.47 0.00 -0.12 -0.04 0.97 0.34 1b4vA1 VAL 99 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 1b4vA1 ASN 100 H -0.17 0.23 0.15 -0.55 8.53 8.19 1b4vA1 ASN 100 HA -0.12 0.11 0.97 -0.75 4.76 4.96 1b4vA1 ASN 100 HB2 -0.07 -0.00 0.17 -0.04 2.88 2.94 1b4vA1 ASN 100 HB3 -0.03 0.09 0.01 -0.04 2.79 2.82 1b4vA1 ASN 100 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1b4vA1 ASN 100 HD22 -0.02 0.01 0.05 -0.04 7.74 7.74 1b4vA1 TYR 101 H 0.01 0.70 0.40 -0.55 8.29 8.84 1b4vA1 TYR 101 HA -0.00 0.15 0.84 -0.75 4.56 4.79 1b4vA1 TYR 101 HB2 -0.06 0.11 0.15 -0.04 3.06 3.22 1b4vA1 TYR 101 HB3 -0.06 -0.08 0.24 -0.04 2.98 3.04 1b4vA1 TYR 101 HD2 -0.07 0.02 0.01 -0.04 7.15 7.06 1b4vA1 TYR 101 HE2 0.03 0.09 -0.05 -0.04 6.85 6.87 1b4vA1 ASP 102 H 0.16 0.14 0.19 -0.55 8.40 8.34 1b4vA1 ASP 102 HA 0.07 0.08 0.37 -0.75 4.63 4.40 1b4vA1 ASP 102 HB2 0.06 0.01 0.19 -0.04 2.71 2.92 1b4vA1 ASP 102 HB3 0.07 0.02 0.23 -0.04 2.70 2.98 1b4vA1 GLN 103 H 0.15 0.11 -0.07 -0.55 8.47 8.12 1b4vA1 GLN 103 HA 0.12 0.24 0.85 -0.75 4.36 4.81 1b4vA1 GLN 103 HB2 0.15 0.20 0.18 -0.04 2.15 2.65 1b4vA1 GLN 103 HB3 0.14 -0.11 0.25 -0.04 2.02 2.25 1b4vA1 GLN 103 HG2 0.06 0.11 0.03 -0.04 2.40 2.56 1b4vA1 GLN 103 HG3 0.06 -0.01 -0.38 -0.04 2.39 2.02 1b4vA1 GLN 103 HE21 -0.01 -0.03 0.06 -0.04 6.97 6.94 1b4vA1 GLN 103 HE22 0.01 0.08 0.01 -0.04 7.69 7.75 1b4vA1 MET 104 H 0.16 0.33 -0.23 -0.55 8.47 8.19 1b4vA1 MET 104 HA 0.16 0.18 0.55 -0.75 4.52 4.65 1b4vA1 MET 104 HB2 0.13 0.12 -0.32 -0.04 2.15 2.04 1b4vA1 MET 104 HB3 0.05 -0.11 -0.16 -0.04 2.03 1.77 1b4vA1 MET 104 HG2 -0.24 -0.04 -0.27 -0.04 2.63 2.03 1b4vA1 MET 104 HG3 0.07 -0.04 -0.55 -0.04 2.56 2.00 1b4vA1 MET 104 HE3 -0.28 0.04 -0.14 -0.04 2.10 1.68 1b4vA1 SER 105 H 0.17 0.52 0.09 -0.55 8.46 8.69 1b4vA1 SER 105 HA 0.02 0.30 1.04 -0.75 4.49 5.10 1b4vA1 SER 105 HB2 0.23 -0.00 0.25 -0.04 3.95 4.39 1b4vA1 SER 105 HB3 -0.06 -0.03 -0.05 -0.04 3.93 3.76 1b4vA1 VAL 106 H 0.03 0.65 0.24 -0.55 8.24 8.61 1b4vA1 VAL 106 HA 0.29 0.18 1.02 -0.75 4.13 4.87 1b4vA1 VAL 106 HB 0.21 -0.01 0.11 -0.04 2.12 2.38 1b4vA1 VAL 106 HG13 0.30 -0.01 -0.18 -0.04 0.97 1.03 1b4vA1 VAL 106 HG23 0.25 -0.00 -0.20 -0.04 0.95 0.95 1b4vA1 TYR 107 H 0.59 0.70 0.41 -0.55 8.29 9.44 1b4vA1 TYR 107 HA 0.14 0.29 0.96 -0.75 4.56 5.19 1b4vA1 TYR 107 HB2 0.32 -0.03 0.23 -0.04 3.06 3.55 1b4vA1 TYR 107 HB3 0.07 0.02 0.02 -0.04 2.98 3.05 1b4vA1 TYR 107 HD2 0.27 0.06 -0.03 -0.04 7.15 7.41 1b4vA1 TYR 107 HE2 0.23 0.03 -0.05 -0.04 6.85 7.02 1b4vA1 VAL 108 H 0.09 0.74 0.43 -0.55 8.24 8.95 1b4vA1 VAL 108 HA 0.10 0.09 0.87 -0.75 4.13 4.45 1b4vA1 VAL 108 HB 0.03 -0.11 0.14 -0.04 2.12 2.14 1b4vA1 VAL 108 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.80 1b4vA1 VAL 108 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.84 1b4vA1 GLY 109 H 0.02 -0.06 0.17 -0.55 8.43 8.02 1b4vA1 GLY 109 HA2 -0.02 0.41 0.77 -0.51 4.01 4.66 1b4vA1 GLY 109 HA3 -0.03 -0.03 0.08 -0.51 4.01 3.53 1b4vA1 ARG 110 H 0.00 0.77 0.22 -0.55 8.46 8.89 1b4vA1 ARG 110 HA -0.18 -0.03 0.86 -0.75 4.34 4.23 1b4vA1 ARG 110 HB2 0.02 0.28 0.09 -0.04 1.90 2.25 1b4vA1 ARG 110 HB3 -0.72 -0.07 -0.03 -0.04 1.80 0.93 1b4vA1 ARG 110 HG2 -0.34 -0.02 -0.49 -0.04 1.67 0.78 1b4vA1 ARG 110 HG3 -1.06 0.06 -0.18 -0.04 1.67 0.45 1b4vA1 ARG 110 HD2 -1.44 -0.01 -0.08 -0.04 3.22 1.65 1b4vA1 ARG 110 HD3 -0.50 -0.04 -0.00 -0.04 3.22 2.64 1b4vA1 GLY 111 H 0.02 0.09 0.13 -0.55 8.43 8.13 1b4vA1 GLY 111 HA2 0.24 -0.03 0.18 -0.51 4.01 3.89 1b4vA1 GLY 111 HA3 0.49 0.31 0.66 -0.51 4.01 4.95 1b4vA1 VAL 112 H 0.22 0.68 0.13 -0.55 8.24 8.72 1b4vA1 VAL 112 HA 0.04 -0.04 0.47 -0.75 4.13 3.84 1b4vA1 VAL 112 HB 0.11 -0.03 0.21 -0.04 2.12 2.37 1b4vA1 VAL 112 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1b4vA1 VAL 112 HG23 0.03 0.03 -0.20 -0.04 0.95 0.78 1b4vA1 GLY 113 H -0.02 0.14 0.23 -0.55 8.43 8.24 1b4vA1 GLY 113 HA2 -0.12 0.08 0.35 -0.51 4.01 3.80 1b4vA1 GLY 113 HA3 -0.06 0.12 0.72 -0.51 4.01 4.28 1b4vA1 GLY 114 H -0.01 0.63 -0.06 -0.55 8.43 8.45 1b4vA1 GLY 114 HA2 -0.03 0.17 0.20 -0.51 4.01 3.83 1b4vA1 GLY 114 HA3 -0.05 -0.16 0.37 -0.51 4.01 3.66 1b4vA1 GLY 115 H 0.02 0.06 0.30 -0.55 8.43 8.26 1b4vA1 GLY 115 HA2 0.01 0.09 0.50 -0.51 4.01 4.11 1b4vA1 GLY 115 HA3 0.11 0.07 0.46 -0.51 4.01 4.13 1b4vA1 SER 116 H -0.15 0.34 -0.17 -0.55 8.46 7.94 1b4vA1 SER 116 HA -0.02 0.05 0.42 -0.75 4.49 4.19 1b4vA1 SER 116 HB2 -0.26 0.06 0.19 -0.04 3.95 3.90 1b4vA1 SER 116 HB3 -0.72 -0.04 0.18 -0.04 3.93 3.31 1b4vA1 LEU 117 H -0.10 0.37 -0.55 -0.55 8.37 7.54 1b4vA1 LEU 117 HA -0.18 0.07 0.48 -0.75 4.35 3.96 1b4vA1 LEU 117 HB2 -0.16 0.09 -0.05 -0.04 1.64 1.48 1b4vA1 LEU 117 HB3 -0.35 0.05 -0.09 -0.04 1.64 1.21 1b4vA1 LEU 117 HG -0.05 -0.19 -0.32 -0.04 1.64 1.03 1b4vA1 LEU 117 HD13 0.06 0.02 -0.35 -0.04 0.93 0.62 1b4vA1 LEU 117 HD23 0.08 0.05 -0.03 -0.04 0.89 0.94 1b4vA1 VAL 118 H -0.11 0.06 -0.15 -0.55 8.24 7.49 1b4vA1 VAL 118 HA -0.21 0.30 0.83 -0.75 4.13 4.29 1b4vA1 VAL 118 HB -0.12 0.15 0.12 -0.04 2.12 2.23 1b4vA1 VAL 118 HG13 -0.14 -0.03 -0.26 -0.04 0.97 0.50 1b4vA1 VAL 118 HG23 -0.04 -0.06 -0.09 -0.04 0.95 0.72 1b4vA1 ASN 119 H -0.03 0.22 -0.07 -0.55 8.53 8.11 1b4vA1 ASN 119 HA -0.01 0.18 0.57 -0.75 4.76 4.75 1b4vA1 ASN 119 HB2 0.18 -0.12 0.17 -0.04 2.88 3.06 1b4vA1 ASN 119 HB3 0.12 0.05 0.11 -0.04 2.79 3.02 1b4vA1 ASN 119 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 1b4vA1 ASN 119 HD22 0.25 -0.07 -0.18 -0.04 7.74 7.70 1b4vA1 GLY 120 H 0.11 0.10 0.15 -0.55 8.43 8.25 1b4vA1 GLY 120 HA2 0.06 0.22 0.52 -0.51 4.01 4.30 1b4vA1 GLY 120 HA3 0.11 0.05 0.40 -0.51 4.01 4.05 1b4vA1 GLY 121 H 0.22 0.00 -0.52 -0.55 8.43 7.59 1b4vA1 GLY 121 HA2 0.33 0.02 0.18 -0.51 4.01 4.03 1b4vA1 GLY 121 HA3 0.18 0.05 0.29 -0.51 4.01 4.02 1b4vA1 MET 122 H 0.17 -0.03 -0.48 -0.55 8.47 7.58 1b4vA1 MET 122 HA 0.08 0.34 0.49 -0.75 4.52 4.68 1b4vA1 MET 122 HB2 0.00 -0.16 0.09 -0.04 2.15 2.04 1b4vA1 MET 122 HB3 0.03 0.05 -0.06 -0.04 2.03 2.00 1b4vA1 MET 122 HG2 0.15 0.20 -0.07 -0.04 2.63 2.87 1b4vA1 MET 122 HG3 0.14 -0.01 -0.11 -0.04 2.56 2.54 1b4vA1 MET 122 HE3 0.17 -0.02 0.05 -0.04 2.10 2.26 1b4vA1 ALA 123 H -0.01 0.63 0.15 -0.55 8.40 8.63 1b4vA1 ALA 123 HA -0.67 -0.05 0.67 -0.75 4.34 3.53 1b4vA1 ALA 123 HB3 0.09 0.00 -0.10 -0.04 1.41 1.36 1b4vA1 VAL 124 H -0.37 0.18 0.05 -0.55 8.24 7.55 1b4vA1 VAL 124 HA -0.13 0.22 0.94 -0.75 4.13 4.41 1b4vA1 VAL 124 HB -0.30 -0.07 -0.04 -0.04 2.12 1.67 1b4vA1 VAL 124 HG13 -0.27 0.06 -0.15 -0.04 0.97 0.57 1b4vA1 VAL 124 HG23 -0.08 0.01 -0.31 -0.04 0.95 0.53 1b4vA1 GLU 125 H -0.17 0.19 0.09 -0.55 8.60 8.16 1b4vA1 GLU 125 HA -0.40 0.06 0.56 -0.75 4.29 3.76 1b4vA1 GLU 125 HB2 -0.22 -0.01 0.07 -0.04 2.09 1.89 1b4vA1 GLU 125 HB3 -0.57 0.11 -0.05 -0.04 1.99 1.45 1b4vA1 GLU 125 HG2 -0.55 -0.03 -0.08 -0.04 2.34 1.65 1b4vA1 GLU 125 HG3 -0.18 -0.02 -0.07 -0.04 2.34 2.03 1b4vA1 PRO 126 HA -0.24 0.09 0.35 -0.51 4.44 4.12 1b4vA1 PRO 126 HB2 0.13 0.07 -0.01 -0.04 2.28 2.43 1b4vA1 PRO 126 HB3 -0.03 0.07 0.06 -0.04 2.02 2.09 1b4vA1 PRO 126 HG2 0.08 0.00 -0.07 -0.04 2.03 2.00 1b4vA1 PRO 126 HG3 0.30 0.01 0.02 -0.04 2.03 2.31 1b4vA1 PRO 126 HD2 -0.77 0.05 0.14 -0.04 3.68 3.05 1b4vA1 PRO 126 HD3 -0.12 0.11 0.14 -0.04 3.65 3.73 1b4vA1 LYS 127 H -0.14 0.16 0.09 -0.55 8.42 7.98 1b4vA1 LYS 127 HA -0.02 0.12 0.49 -0.75 4.32 4.15 1b4vA1 LYS 127 HB2 -0.05 0.13 0.10 -0.04 1.87 2.01 1b4vA1 LYS 127 HB3 0.09 -0.08 0.09 -0.04 1.79 1.84 1b4vA1 LYS 127 HG2 0.08 -0.27 -0.10 -0.04 1.46 1.13 1b4vA1 LYS 127 HG3 0.04 0.09 0.05 -0.04 1.46 1.61 1b4vA1 LYS 127 HD2 0.26 -0.06 -0.13 -0.04 1.69 1.72 1b4vA1 LYS 127 HD3 0.14 0.06 -0.05 -0.04 1.68 1.78 1b4vA1 LYS 127 HE2 0.17 -0.05 -0.03 -0.04 2.99 3.03 1b4vA1 LYS 127 HE3 0.36 0.16 -0.07 -0.04 2.99 3.39 1b4vA1 ARG 128 H -0.11 0.22 0.16 -0.55 8.46 8.17 1b4vA1 ARG 128 HA -0.07 0.09 0.32 -0.75 4.34 3.93 1b4vA1 ARG 128 HB2 -0.90 0.08 0.12 -0.04 1.90 1.15 1b4vA1 ARG 128 HB3 -0.26 -0.01 0.11 -0.04 1.80 1.60 1b4vA1 ARG 128 HG2 -0.16 0.02 -0.23 -0.04 1.67 1.26 1b4vA1 ARG 128 HG3 -0.42 -0.03 0.01 -0.04 1.67 1.19 1b4vA1 ARG 128 HD2 -0.80 0.03 -0.02 -0.04 3.22 2.38 1b4vA1 ARG 128 HD3 -0.28 0.03 -0.04 -0.04 3.22 2.90 1b4vA1 SER 129 H 0.03 0.11 -0.16 -0.55 8.46 7.89 1b4vA1 SER 129 HA 0.07 0.10 0.32 -0.75 4.49 4.22 1b4vA1 SER 129 HB2 0.10 0.08 -0.01 -0.04 3.95 4.07 1b4vA1 SER 129 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 1b4vA1 TYR 130 H 0.26 0.11 -0.47 -0.55 8.29 7.64 1b4vA1 TYR 130 HA 0.14 0.13 0.47 -0.75 4.56 4.55 1b4vA1 TYR 130 HB2 0.24 -0.08 -0.02 -0.04 3.06 3.16 1b4vA1 TYR 130 HB3 0.05 0.09 0.00 -0.04 2.98 3.08 1b4vA1 TYR 130 HD2 0.09 0.08 -0.17 -0.04 7.15 7.11 1b4vA1 TYR 130 HE2 0.12 -0.05 -0.34 -0.04 6.85 6.54 1b4vA1 PHE 131 H 0.31 0.52 -0.10 -0.55 8.34 8.52 1b4vA1 PHE 131 HA -0.04 0.02 0.37 -0.75 4.62 4.22 1b4vA1 PHE 131 HB2 0.21 -0.00 -0.02 -0.04 3.15 3.30 1b4vA1 PHE 131 HB3 0.23 0.09 0.09 -0.04 3.06 3.42 1b4vA1 PHE 131 HD2 0.16 0.02 -0.18 -0.04 7.28 7.23 1b4vA1 PHE 131 HE2 0.04 -0.01 -0.13 -0.04 7.38 7.24 1b4vA1 PHE 131 HZ -0.05 -0.01 -0.07 -0.04 7.32 7.15 1b4vA1 GLU 132 H 0.21 0.53 -0.23 -0.55 8.60 8.57 1b4vA1 GLU 132 HA 0.10 0.08 0.26 -0.75 4.29 3.98 1b4vA1 GLU 132 HB2 0.08 0.08 0.05 -0.04 2.09 2.26 1b4vA1 GLU 132 HB3 0.07 -0.00 0.02 -0.04 1.99 2.03 1b4vA1 GLU 132 HG2 0.18 -0.05 0.01 -0.04 2.34 2.43 1b4vA1 GLU 132 HG3 0.22 0.10 0.03 -0.04 2.34 2.64 1b4vA1 GLU 133 H -0.03 0.19 -0.51 -0.55 8.60 7.70 1b4vA1 GLU 133 HA -0.04 0.04 0.45 -0.75 4.29 3.99 1b4vA1 GLU 133 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 1b4vA1 GLU 133 HB3 -0.15 0.10 0.19 -0.04 1.99 2.09 1b4vA1 GLU 133 HG2 -0.07 0.03 -0.23 -0.04 2.34 2.03 1b4vA1 GLU 133 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1b4vA1 ILE 134 H -0.36 0.46 -0.03 -0.55 8.25 7.78 1b4vA1 ILE 134 HA -0.20 0.10 0.59 -0.75 4.18 3.91 1b4vA1 ILE 134 HB -0.26 -0.03 0.11 -0.04 1.89 1.67 1b4vA1 ILE 134 HG12 -0.47 0.15 0.15 -0.04 1.49 1.28 1b4vA1 ILE 134 HG13 -0.50 0.04 -0.02 -0.04 1.21 0.70 1b4vA1 ILE 134 HG23 -0.63 0.02 -0.02 -0.04 0.93 0.25 1b4vA1 ILE 134 HD13 -0.24 -0.05 0.03 -0.04 0.88 0.58 1b4vA1 LEU 135 H -0.34 0.52 -0.21 -0.55 8.37 7.79 1b4vA1 LEU 135 HA -0.19 0.17 0.83 -0.75 4.35 4.40 1b4vA1 LEU 135 HB2 -0.83 0.05 0.12 -0.04 1.64 0.94 1b4vA1 LEU 135 HB3 -0.29 -0.13 0.13 -0.04 1.64 1.31 1b4vA1 LEU 135 HG -0.38 -0.00 -0.35 -0.04 1.64 0.87 1b4vA1 LEU 135 HD13 -0.41 -0.04 -0.04 -0.04 0.93 0.40 1b4vA1 LEU 135 HD23 -0.16 0.03 0.08 -0.04 0.89 0.80 1b4vA1 PRO 136 HA -0.02 0.14 0.46 -0.51 4.44 4.50 1b4vA1 PRO 136 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 1b4vA1 PRO 136 HB3 -0.03 0.12 0.14 -0.04 2.02 2.21 1b4vA1 PRO 136 HG2 -0.04 -0.06 0.03 -0.04 2.03 1.92 1b4vA1 PRO 136 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 1b4vA1 PRO 136 HD2 -0.10 0.16 -0.11 -0.04 3.68 3.59 1b4vA1 PRO 136 HD3 -0.10 0.36 -0.37 -0.04 3.65 3.50 1b4vA1 ARG 137 H -0.06 0.10 -0.34 -0.55 8.46 7.60 1b4vA1 ARG 137 HA -0.01 0.13 0.51 -0.75 4.34 4.22 1b4vA1 ARG 137 HB2 -0.05 0.00 -0.02 -0.04 1.90 1.79 1b4vA1 ARG 137 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.77 1b4vA1 ARG 137 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 1b4vA1 ARG 137 HG3 -0.03 -0.00 -0.03 -0.04 1.67 1.56 1b4vA1 ARG 137 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 1b4vA1 ARG 137 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 1b4vA1 VAL 138 H -0.03 0.46 -0.29 -0.55 8.24 7.83 1b4vA1 VAL 138 HA -0.03 0.09 0.75 -0.75 4.13 4.19 1b4vA1 VAL 138 HB 0.09 0.15 0.04 -0.04 2.12 2.36 1b4vA1 VAL 138 HG13 0.16 -0.02 -0.17 -0.04 0.97 0.89 1b4vA1 VAL 138 HG23 -0.10 -0.01 -0.05 -0.04 0.95 0.75 1b4vA1 ASP 139 H 0.06 0.16 0.13 -0.55 8.40 8.20 1b4vA1 ASP 139 HA 0.09 0.13 0.59 -0.75 4.63 4.69 1b4vA1 ASP 139 HB2 0.08 0.14 0.14 -0.04 2.71 3.03 1b4vA1 ASP 139 HB3 0.10 -0.02 0.23 -0.04 2.70 2.97 1b4vA1 SER 140 H 0.15 0.34 0.20 -0.55 8.46 8.61 1b4vA1 SER 140 HA 0.20 0.07 0.37 -0.75 4.49 4.38 1b4vA1 SER 140 HB2 0.23 -0.04 0.03 -0.04 3.95 4.13 1b4vA1 SER 140 HB3 0.31 0.16 0.04 -0.04 3.93 4.41 1b4vA1 SER 141 H 0.10 0.13 -0.15 -0.55 8.46 7.99 1b4vA1 SER 141 HA 0.10 0.11 0.44 -0.75 4.49 4.39 1b4vA1 SER 141 HB2 0.06 -0.01 0.06 -0.04 3.95 4.02 1b4vA1 SER 141 HB3 0.05 0.07 -0.02 -0.04 3.93 3.99 1b4vA1 GLU 142 H 0.09 0.14 -0.20 -0.55 8.60 8.09 1b4vA1 GLU 142 HA 0.00 0.09 0.38 -0.75 4.29 4.01 1b4vA1 GLU 142 HB2 0.16 0.13 0.11 -0.04 2.09 2.44 1b4vA1 GLU 142 HB3 0.25 0.02 -0.00 -0.04 1.99 2.21 1b4vA1 GLU 142 HG2 0.07 0.04 0.02 -0.04 2.34 2.43 1b4vA1 GLU 142 HG3 0.08 -0.07 0.04 -0.04 2.34 2.34 1b4vA1 MET 143 H 0.08 0.31 -0.31 -0.55 8.47 8.01 1b4vA1 MET 143 HA -0.02 -0.02 0.41 -0.75 4.52 4.15 1b4vA1 MET 143 HB2 -0.11 0.11 0.15 -0.04 2.15 2.25 1b4vA1 MET 143 HB3 -0.64 -0.03 -0.04 -0.04 2.03 1.28 1b4vA1 MET 143 HG2 0.02 0.14 -0.01 -0.04 2.63 2.73 1b4vA1 MET 143 HG3 -0.24 0.02 -0.08 -0.04 2.56 2.22 1b4vA1 MET 143 HE3 -0.76 -0.02 -0.14 -0.04 2.10 1.14 1b4vA1 TYR 144 H 0.24 0.59 -0.04 -0.55 8.29 8.53 1b4vA1 TYR 144 HA 0.25 0.03 0.53 -0.75 4.56 4.62 1b4vA1 TYR 144 HB2 0.02 0.08 0.13 -0.04 3.06 3.25 1b4vA1 TYR 144 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 1b4vA1 TYR 144 HD2 -0.06 0.16 0.06 -0.04 7.15 7.27 1b4vA1 TYR 144 HE2 -0.32 0.05 -0.04 -0.04 6.85 6.50 1b4vA1 ASP 145 H 0.07 0.54 -0.10 -0.55 8.40 8.37 1b4vA1 ASP 145 HA 0.04 0.10 0.59 -0.75 4.63 4.61 1b4vA1 ASP 145 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1b4vA1 ASP 145 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1b4vA1 ARG 146 H -0.12 0.34 -0.12 -0.55 8.46 8.00 1b4vA1 ARG 146 HA -0.16 0.25 1.12 -0.75 4.34 4.80 1b4vA1 ARG 146 HB2 -0.26 -0.01 -0.09 -0.04 1.90 1.50 1b4vA1 ARG 146 HB3 -0.59 0.10 0.16 -0.04 1.80 1.43 1b4vA1 ARG 146 HG2 -1.26 -0.02 -0.26 -0.04 1.67 0.08 1b4vA1 ARG 146 HG3 -0.34 -0.01 -0.07 -0.04 1.67 1.21 1b4vA1 ARG 146 HD2 -0.44 -0.03 -0.04 -0.04 3.22 2.67 1b4vA1 ARG 146 HD3 -0.26 0.01 -0.06 -0.04 3.22 2.87 1b4vA1 TYR 147 H -0.33 0.37 0.24 -0.55 8.29 8.02 1b4vA1 TYR 147 HA -0.08 0.08 0.60 -0.75 4.56 4.41 1b4vA1 TYR 147 HB2 -0.32 -0.01 0.15 -0.04 3.06 2.84 1b4vA1 TYR 147 HB3 -0.22 0.08 0.13 -0.04 2.98 2.92 1b4vA1 TYR 147 HD2 -0.08 -0.04 -0.19 -0.04 7.15 6.80 1b4vA1 TYR 147 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.71 1b4vA1 PHE 148 H -0.10 0.78 0.13 -0.55 8.34 8.59 1b4vA1 PHE 148 HA -0.08 -0.03 0.49 -0.75 4.62 4.25 1b4vA1 PHE 148 HB2 -0.26 0.18 0.13 -0.04 3.15 3.15 1b4vA1 PHE 148 HB3 -0.15 -0.03 -0.05 -0.04 3.06 2.79 1b4vA1 PHE 148 HD2 -0.69 -0.01 -0.21 -0.04 7.28 6.34 1b4vA1 PHE 148 HE2 -0.79 -0.05 -0.19 -0.04 7.38 6.31 1b4vA1 PHE 148 HZ -0.30 -0.01 -0.04 -0.04 7.32 6.93 1b4vA1 PRO 149 HA 0.07 0.02 0.37 -0.51 4.44 4.39 1b4vA1 PRO 149 HB2 0.00 0.14 -0.04 -0.04 2.28 2.33 1b4vA1 PRO 149 HB3 0.02 0.00 0.02 -0.04 2.02 2.03 1b4vA1 PRO 149 HG2 0.02 0.23 -0.16 -0.04 2.03 2.08 1b4vA1 PRO 149 HG3 0.06 -0.01 -0.02 -0.04 2.03 2.01 1b4vA1 PRO 149 HD2 -0.01 0.00 -0.67 -0.04 3.68 2.97 1b4vA1 PRO 149 HD3 0.11 0.13 -0.06 -0.04 3.65 3.78 1b4vA1 ARG 150 H 0.02 0.41 -0.37 -0.55 8.46 7.97 1b4vA1 ARG 150 HA 0.03 0.04 0.40 -0.75 4.34 4.05 1b4vA1 ARG 150 HB2 0.00 0.14 0.12 -0.04 1.90 2.13 1b4vA1 ARG 150 HB3 0.08 0.06 0.16 -0.04 1.80 2.06 1b4vA1 ARG 150 HG2 0.11 -0.06 -0.18 -0.04 1.67 1.49 1b4vA1 ARG 150 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 1b4vA1 ARG 150 HD2 0.18 -0.04 -0.04 -0.04 3.22 3.28 1b4vA1 ARG 150 HD3 0.10 -0.01 -0.04 -0.04 3.22 3.23 1b4vA1 ALA 151 H 0.09 0.56 -0.14 -0.55 8.40 8.37 1b4vA1 ALA 151 HA 0.23 -0.01 0.37 -0.75 4.34 4.17 1b4vA1 ALA 151 HB3 0.14 0.00 0.05 -0.04 1.41 1.56 1b4vA1 ASN 152 H 0.11 0.61 -0.16 -0.55 8.53 8.54 1b4vA1 ASN 152 HA 0.11 -0.07 0.31 -0.75 4.76 4.36 1b4vA1 ASN 152 HB2 0.09 -0.01 0.05 -0.04 2.88 2.97 1b4vA1 ASN 152 HB3 0.07 0.16 0.14 -0.04 2.79 3.12 1b4vA1 ASN 152 HD21 0.10 0.00 -0.11 -0.04 7.03 6.99 1b4vA1 ASN 152 HD22 0.06 0.06 -0.15 -0.04 7.74 7.67 1b4vA1 SER 153 H 0.05 0.50 -0.22 -0.55 8.46 8.24 1b4vA1 SER 153 HA 0.02 0.04 0.40 -0.75 4.49 4.20 1b4vA1 SER 153 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1b4vA1 SER 153 HB3 0.01 0.09 0.16 -0.04 3.93 4.15 1b4vA1 MET 154 H -0.01 0.55 -0.02 -0.55 8.47 8.45 1b4vA1 MET 154 HA -0.18 0.07 0.37 -0.75 4.52 4.02 1b4vA1 MET 154 HB2 -0.09 0.05 0.12 -0.04 2.15 2.18 1b4vA1 MET 154 HB3 -1.04 -0.11 -0.06 -0.04 2.03 0.77 1b4vA1 MET 154 HG2 -0.08 0.09 0.06 -0.04 2.63 2.65 1b4vA1 MET 154 HG3 -0.15 -0.05 -0.02 -0.04 2.56 2.29 1b4vA1 MET 154 HE3 -0.52 -0.01 -0.05 -0.04 2.10 1.48 1b4vA1 LEU 155 H 0.07 0.62 -0.18 -0.55 8.37 8.33 1b4vA1 LEU 155 HA 0.07 -0.06 0.43 -0.75 4.35 4.04 1b4vA1 LEU 155 HB2 0.17 0.14 0.04 -0.04 1.64 1.94 1b4vA1 LEU 155 HB3 0.19 -0.08 -0.01 -0.04 1.64 1.70 1b4vA1 LEU 155 HG 0.37 0.08 0.04 -0.04 1.64 2.09 1b4vA1 LEU 155 HD13 0.37 -0.04 -0.15 -0.04 0.93 1.07 1b4vA1 LEU 155 HD23 0.32 -0.04 -0.02 -0.04 0.89 1.11 1b4vA1 ARG 156 H -0.00 0.34 -0.57 -0.55 8.46 7.67 1b4vA1 ARG 156 HA -0.01 0.10 0.30 -0.75 4.34 3.98 1b4vA1 ARG 156 HB2 -0.03 0.18 0.20 -0.04 1.90 2.21 1b4vA1 ARG 156 HB3 -0.03 -0.11 0.20 -0.04 1.80 1.82 1b4vA1 ARG 156 HG2 -0.04 0.02 0.01 -0.04 1.67 1.62 1b4vA1 ARG 156 HG3 -0.06 0.14 -0.27 -0.04 1.67 1.44 1b4vA1 ARG 156 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.03 1b4vA1 ARG 156 HD3 -0.05 -0.08 0.00 -0.04 3.22 3.06 1b4vA1 VAL 157 H 0.05 0.36 -0.00 -0.55 8.24 8.09 1b4vA1 VAL 157 HA 0.03 0.11 0.35 -0.75 4.13 3.87 1b4vA1 VAL 157 HB 0.03 0.01 0.07 -0.04 2.12 2.19 1b4vA1 VAL 157 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.69 1b4vA1 VAL 157 HG23 0.11 -0.02 -0.07 -0.04 0.95 0.93 1b4vA1 ASN 158 H -0.02 0.66 0.45 -0.55 8.53 9.07 1b4vA1 ASN 158 HA -0.01 0.15 0.74 -0.75 4.76 4.88 1b4vA1 ASN 158 HB2 0.11 -0.10 0.18 -0.04 2.88 3.03 1b4vA1 ASN 158 HB3 0.04 0.16 -0.13 -0.04 2.79 2.82 1b4vA1 ASN 158 HD21 -0.16 0.40 -0.11 -0.04 7.03 7.13 1b4vA1 ASN 158 HD22 0.01 0.38 0.23 -0.04 7.74 8.32 1b4vA1 HIS 159 H 0.19 0.20 0.19 -0.55 8.41 8.44 1b4vA1 HIS 159 HA 0.08 0.18 1.05 -0.75 4.63 5.17 1b4vA1 HIS 159 HB2 -0.05 -0.01 0.04 -0.04 3.26 3.20 1b4vA1 HIS 159 HB3 -0.12 0.05 0.02 -0.04 3.20 3.11 1b4vA1 HIS 159 HD2 0.03 0.01 -0.06 -0.04 6.97 6.90 1b4vA1 HIS 159 HE1 0.03 0.01 -0.05 -0.04 7.75 7.69 1b4vA1 ILE 160 H -0.54 0.20 0.13 -0.55 8.25 7.49 1b4vA1 ILE 160 HA -0.61 -0.01 0.43 -0.75 4.18 3.24 1b4vA1 ILE 160 HB -1.87 0.08 0.11 -0.04 1.89 0.16 1b4vA1 ILE 160 HG12 0.01 0.09 -0.08 -0.04 1.49 1.48 1b4vA1 ILE 160 HG13 -0.18 -0.07 0.07 -0.04 1.21 0.99 1b4vA1 ILE 160 HG23 -0.67 0.00 -0.10 -0.04 0.93 0.12 1b4vA1 ILE 160 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 1b4vA1 ASP 161 H -0.02 0.11 0.15 -0.55 8.40 8.09 1b4vA1 ASP 161 HA -0.06 0.14 0.60 -0.75 4.63 4.55 1b4vA1 ASP 161 HB2 0.03 0.10 0.15 -0.04 2.71 2.95 1b4vA1 ASP 161 HB3 0.21 -0.07 0.19 -0.04 2.70 2.99 1b4vA1 THR 162 H -0.12 0.23 0.20 -0.55 8.28 8.04 1b4vA1 THR 162 HA -0.12 0.11 0.35 -0.75 4.39 3.97 1b4vA1 THR 162 HB 0.06 0.06 0.03 -0.04 4.32 4.43 1b4vA1 THR 162 HG23 -0.46 0.03 0.06 -0.04 1.22 0.82 1b4vA1 LYS 163 H 0.07 0.07 -0.10 -0.55 8.42 7.91 1b4vA1 LYS 163 HA 0.09 0.16 0.43 -0.75 4.32 4.24 1b4vA1 LYS 163 HB2 0.07 0.03 0.08 -0.04 1.87 2.01 1b4vA1 LYS 163 HB3 0.11 -0.06 0.06 -0.04 1.79 1.86 1b4vA1 LYS 163 HG2 0.10 0.01 -0.20 -0.04 1.46 1.34 1b4vA1 LYS 163 HG3 0.06 0.04 0.02 -0.04 1.46 1.54 1b4vA1 LYS 163 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 1b4vA1 LYS 163 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1b4vA1 LYS 163 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 1b4vA1 LYS 163 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1b4vA1 TRP 164 H 0.30 0.02 -0.22 -0.55 7.97 7.52 1b4vA1 TRP 164 HA 0.07 0.10 0.39 -0.75 4.62 4.42 1b4vA1 TRP 164 HB2 0.06 -0.01 0.09 -0.04 3.23 3.32 1b4vA1 TRP 164 HB3 0.06 0.04 0.11 -0.04 3.23 3.40 1b4vA1 TRP 164 HD1 0.08 0.04 0.02 -0.04 7.22 7.31 1b4vA1 TRP 164 HE1 0.12 0.06 0.02 -0.04 10.20 10.36 1b4vA1 TRP 164 HE3 0.13 0.00 -0.08 -0.04 7.59 7.61 1b4vA1 TRP 164 HZ2 0.11 0.02 -0.03 -0.04 7.44 7.50 1b4vA1 TRP 164 HZ3 0.48 0.02 -0.08 -0.04 7.13 7.51 1b4vA1 TRP 164 HH2 0.26 -0.01 -0.12 -0.04 7.19 7.27 1b4vA1 PHE 165 H 0.32 0.53 -0.14 -0.55 8.34 8.49 1b4vA1 PHE 165 HA -0.32 -0.03 0.34 -0.75 4.62 3.85 1b4vA1 PHE 165 HB2 -0.11 -0.06 0.01 -0.04 3.15 2.94 1b4vA1 PHE 165 HB3 -0.03 0.05 0.08 -0.04 3.06 3.13 1b4vA1 PHE 165 HD2 -0.28 0.01 -0.10 -0.04 7.28 6.86 1b4vA1 PHE 165 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.07 1b4vA1 PHE 165 HZ -0.15 -0.03 -0.16 -0.04 7.32 6.94 1b4vA1 GLU 166 H 0.12 0.41 -0.32 -0.55 8.60 8.26 1b4vA1 GLU 166 HA -0.20 0.03 0.38 -0.75 4.29 3.75 1b4vA1 GLU 166 HB2 0.14 0.16 0.17 -0.04 2.09 2.52 1b4vA1 GLU 166 HB3 0.02 0.04 0.06 -0.04 1.99 2.06 1b4vA1 GLU 166 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.30 1b4vA1 GLU 166 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 1b4vA1 ASP 167 H -0.13 0.28 -0.24 -0.55 8.40 7.75 1b4vA1 ASP 167 HA -0.11 0.17 0.75 -0.75 4.63 4.69 1b4vA1 ASP 167 HB2 -0.05 -0.01 0.07 -0.04 2.71 2.67 1b4vA1 ASP 167 HB3 -0.04 -0.06 0.04 -0.04 2.70 2.61 1b4vA1 THR 168 H -0.47 0.53 0.01 -0.55 8.28 7.80 1b4vA1 THR 168 HA -0.19 0.07 0.53 -0.75 4.39 4.04 1b4vA1 THR 168 HB -1.28 0.09 0.10 -0.04 4.32 3.18 1b4vA1 THR 168 HG23 -0.79 -0.03 -0.03 -0.04 1.22 0.33 1b4vA1 GLU 169 H -0.15 0.18 0.23 -0.55 8.60 8.30 1b4vA1 GLU 169 HA -0.20 0.15 0.49 -0.75 4.29 3.98 1b4vA1 GLU 169 HB2 -0.29 -0.02 0.15 -0.04 2.09 1.88 1b4vA1 GLU 169 HB3 -0.21 0.07 0.18 -0.04 1.99 1.99 1b4vA1 GLU 169 HG2 -0.36 -0.03 0.15 -0.04 2.34 2.06 1b4vA1 GLU 169 HG3 -1.08 0.03 -0.11 -0.04 2.34 1.14 1b4vA1 TRP 170 H -0.04 0.03 -0.24 -0.55 7.97 7.16 1b4vA1 TRP 170 HA -0.08 0.35 0.35 -0.75 4.62 4.48 1b4vA1 TRP 170 HB2 -0.19 0.01 -0.01 -0.04 3.23 3.00 1b4vA1 TRP 170 HB3 -0.20 -0.09 0.05 -0.04 3.23 2.95 1b4vA1 TRP 170 HD1 0.05 -0.02 0.05 -0.04 7.22 7.26 1b4vA1 TRP 170 HE1 -0.00 0.12 0.06 -0.04 10.20 10.33 1b4vA1 TRP 170 HE3 -0.05 -0.10 -0.47 -0.04 7.59 6.92 1b4vA1 TRP 170 HZ2 -0.17 0.07 0.01 -0.04 7.44 7.31 1b4vA1 TRP 170 HZ3 0.03 0.03 -0.10 -0.04 7.13 7.05 1b4vA1 TRP 170 HH2 -0.01 0.11 0.03 -0.04 7.19 7.28 1b4vA1 TYR 171 H -0.11 0.41 -0.50 -0.55 8.29 7.54 1b4vA1 TYR 171 HA -0.01 0.14 0.93 -0.75 4.56 4.86 1b4vA1 TYR 171 HB2 -0.52 0.18 0.07 -0.04 3.06 2.75 1b4vA1 TYR 171 HB3 -0.61 -0.06 0.19 -0.04 2.98 2.47 1b4vA1 TYR 171 HD2 -0.19 -0.05 0.00 -0.04 7.15 6.87 1b4vA1 TYR 171 HE2 0.56 0.03 0.00 -0.04 6.85 7.39 1b4vA1 LYS 172 H -0.08 0.47 -0.07 -0.55 8.42 8.18 1b4vA1 LYS 172 HA -0.17 0.08 0.43 -0.75 4.32 3.90 1b4vA1 LYS 172 HB2 -0.14 0.01 0.15 -0.04 1.87 1.86 1b4vA1 LYS 172 HB3 -0.09 0.14 0.09 -0.04 1.79 1.88 1b4vA1 LYS 172 HG2 -0.08 0.08 -0.19 -0.04 1.46 1.23 1b4vA1 LYS 172 HG3 -0.09 -0.05 0.04 -0.04 1.46 1.32 1b4vA1 LYS 172 HD2 -0.07 0.03 -0.05 -0.04 1.69 1.56 1b4vA1 LYS 172 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 1b4vA1 LYS 172 HE2 -0.12 -0.05 -0.05 -0.04 2.99 2.72 1b4vA1 LYS 172 HE3 -0.15 0.03 -0.08 -0.04 2.99 2.75 1b4vA1 PHE 173 H 0.21 0.18 -0.12 -0.55 8.34 8.05 1b4vA1 PHE 173 HA -0.09 0.04 0.41 -0.75 4.62 4.23 1b4vA1 PHE 173 HB2 -0.10 -0.00 0.09 -0.04 3.15 3.09 1b4vA1 PHE 173 HB3 -0.12 0.19 0.13 -0.04 3.06 3.22 1b4vA1 PHE 173 HD2 -0.06 0.04 -0.16 -0.04 7.28 7.06 1b4vA1 PHE 173 HE2 -0.06 0.17 -0.04 -0.04 7.38 7.40 1b4vA1 PHE 173 HZ 0.27 0.02 0.00 -0.04 7.32 7.58 1b4vA1 ALA 174 H -0.99 0.17 -0.42 -0.55 8.40 6.60 1b4vA1 ALA 174 HA -0.29 0.05 0.44 -0.75 4.34 3.78 1b4vA1 ALA 174 HB3 -0.25 0.04 0.09 -0.04 1.41 1.25 1b4vA1 ARG 175 H -0.22 0.47 -0.03 -0.55 8.46 8.12 1b4vA1 ARG 175 HA -0.01 -0.02 0.43 -0.75 4.34 3.98 1b4vA1 ARG 175 HB2 -0.14 0.11 0.15 -0.04 1.90 1.98 1b4vA1 ARG 175 HB3 -0.08 -0.03 0.04 -0.04 1.80 1.69 1b4vA1 ARG 175 HG2 -0.19 -0.11 -0.01 -0.04 1.67 1.32 1b4vA1 ARG 175 HG3 -0.48 0.18 0.04 -0.04 1.67 1.37 1b4vA1 ARG 175 HD2 -0.14 -0.07 0.03 -0.04 3.22 3.00 1b4vA1 ARG 175 HD3 -0.40 0.05 0.04 -0.04 3.22 2.86 1b4vA1 VAL 176 H -0.06 0.60 -0.17 -0.55 8.24 8.06 1b4vA1 VAL 176 HA 0.01 0.04 0.41 -0.75 4.13 3.83 1b4vA1 VAL 176 HB -0.00 0.08 0.08 -0.04 2.12 2.23 1b4vA1 VAL 176 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1b4vA1 VAL 176 HG23 -0.02 0.09 -0.07 -0.04 0.95 0.90 1b4vA1 SER 177 H 0.02 0.41 -0.18 -0.55 8.46 8.16 1b4vA1 SER 177 HA 0.12 0.02 0.36 -0.75 4.49 4.25 1b4vA1 SER 177 HB2 0.10 0.13 0.13 -0.04 3.95 4.27 1b4vA1 SER 177 HB3 0.27 -0.05 -0.07 -0.04 3.93 4.03 1b4vA1 ARG 178 H 0.02 0.45 -0.27 -0.55 8.46 8.11 1b4vA1 ARG 178 HA -0.00 -0.00 0.35 -0.75 4.34 3.93 1b4vA1 ARG 178 HB2 -0.01 0.01 0.07 -0.04 1.90 1.92 1b4vA1 ARG 178 HB3 0.00 0.16 0.15 -0.04 1.80 2.07 1b4vA1 ARG 178 HG2 -0.02 0.03 -0.21 -0.04 1.67 1.43 1b4vA1 ARG 178 HG3 -0.06 -0.08 0.01 -0.04 1.67 1.50 1b4vA1 ARG 178 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1b4vA1 ARG 178 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.02 1b4vA1 GLU 179 H 0.02 0.55 -0.16 -0.55 8.60 8.47 1b4vA1 GLU 179 HA 0.02 -0.00 0.40 -0.75 4.29 3.95 1b4vA1 GLU 179 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 1b4vA1 GLU 179 HB3 0.04 0.15 0.17 -0.04 1.99 2.32 1b4vA1 GLU 179 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1b4vA1 GLU 179 HG3 0.05 -0.02 0.00 -0.04 2.34 2.33 1b4vA1 GLN 180 H 0.05 0.51 -0.14 -0.55 8.47 8.34 1b4vA1 GLN 180 HA 0.05 0.05 0.38 -0.75 4.36 4.09 1b4vA1 GLN 180 HB2 0.08 0.03 0.11 -0.04 2.15 2.32 1b4vA1 GLN 180 HB3 0.04 -0.03 -0.04 -0.04 2.02 1.95 1b4vA1 GLN 180 HG2 0.05 0.15 0.05 -0.04 2.40 2.61 1b4vA1 GLN 180 HG3 0.04 -0.07 -0.09 -0.04 2.39 2.23 1b4vA1 GLN 180 HE21 0.17 0.01 -0.02 -0.04 6.97 7.09 1b4vA1 GLN 180 HE22 0.10 -0.00 -0.07 -0.04 7.69 7.68 1b4vA1 ALA 181 H 0.03 0.67 -0.15 -0.55 8.40 8.40 1b4vA1 ALA 181 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 1b4vA1 ALA 181 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.33 1b4vA1 GLY 182 H -0.00 0.50 -0.22 -0.55 8.43 8.16 1b4vA1 GLY 182 HA2 -0.02 0.12 0.38 -0.51 4.01 3.98 1b4vA1 GLY 182 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 1b4vA1 LYS 183 H 0.01 0.40 -0.36 -0.55 8.42 7.92 1b4vA1 LYS 183 HA 0.01 0.02 0.50 -0.75 4.32 4.09 1b4vA1 LYS 183 HB2 0.03 0.17 0.05 -0.04 1.87 2.09 1b4vA1 LYS 183 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 1b4vA1 LYS 183 HG2 0.03 -0.09 0.02 -0.04 1.46 1.39 1b4vA1 LYS 183 HG3 0.05 0.17 0.07 -0.04 1.46 1.70 1b4vA1 LYS 183 HD2 0.09 0.02 -0.00 -0.04 1.69 1.75 1b4vA1 LYS 183 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 1b4vA1 LYS 183 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1b4vA1 LYS 183 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 1b4vA1 ALA 184 H -0.01 0.39 -0.35 -0.55 8.40 7.89 1b4vA1 ALA 184 HA -0.01 0.12 0.70 -0.75 4.34 4.39 1b4vA1 ALA 184 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.34 1b4vA1 GLY 185 H -0.02 0.40 -0.54 -0.55 8.43 7.73 1b4vA1 GLY 185 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 1b4vA1 GLY 185 HA3 -0.02 0.01 0.42 -0.51 4.01 3.90 1b4vA1 LEU 186 H -0.04 0.49 -0.15 -0.55 8.37 8.12 1b4vA1 LEU 186 HA -0.05 0.11 0.86 -0.75 4.35 4.51 1b4vA1 LEU 186 HB2 -0.08 -0.00 -0.04 -0.04 1.64 1.47 1b4vA1 LEU 186 HB3 -0.10 -0.03 -0.07 -0.04 1.64 1.40 1b4vA1 LEU 186 HG -0.07 0.16 -0.36 -0.04 1.64 1.33 1b4vA1 LEU 186 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.65 1b4vA1 LEU 186 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 1b4vA1 GLY 187 H -0.06 0.16 0.16 -0.55 8.43 8.14 1b4vA1 GLY 187 HA2 -0.06 0.18 0.79 -0.51 4.01 4.41 1b4vA1 GLY 187 HA3 -0.05 0.03 0.34 -0.51 4.01 3.81 1b4vA1 THR 188 H -0.10 0.16 0.22 -0.55 8.28 8.01 1b4vA1 THR 188 HA -0.14 0.23 1.16 -0.75 4.39 4.88 1b4vA1 THR 188 HB -0.18 -0.02 0.11 -0.04 4.32 4.19 1b4vA1 THR 188 HG23 -0.07 0.00 -0.17 -0.04 1.22 0.95 1b4vA1 VAL 189 H -0.18 0.56 0.39 -0.55 8.24 8.45 1b4vA1 VAL 189 HA -0.16 0.12 0.85 -0.75 4.13 4.19 1b4vA1 VAL 189 HB -0.03 0.00 -0.01 -0.04 2.12 2.04 1b4vA1 VAL 189 HG13 0.06 0.12 0.01 -0.04 0.97 1.12 1b4vA1 VAL 189 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 1b4vA1 PHE 190 H -0.03 0.11 0.17 -0.55 8.34 8.03 1b4vA1 PHE 190 HA -0.18 0.25 0.79 -0.75 4.62 4.73 1b4vA1 PHE 190 HB2 -0.09 -0.04 0.15 -0.04 3.15 3.13 1b4vA1 PHE 190 HB3 -0.13 0.02 0.01 -0.04 3.06 2.92 1b4vA1 PHE 190 HD2 -0.34 0.09 0.06 -0.04 7.28 7.05 1b4vA1 PHE 190 HE2 -1.11 -0.00 -0.04 -0.04 7.38 6.18 1b4vA1 PHE 190 HZ -0.29 0.02 -0.03 -0.04 7.32 6.97 1b4vA1 VAL 191 H 0.13 0.61 0.20 -0.55 8.24 8.63 1b4vA1 VAL 191 HA 0.13 0.17 0.84 -0.75 4.13 4.52 1b4vA1 VAL 191 HB 0.16 -0.01 -0.12 -0.04 2.12 2.11 1b4vA1 VAL 191 HG13 0.11 0.04 -0.17 -0.04 0.97 0.91 1b4vA1 VAL 191 HG23 0.15 0.00 -0.34 -0.04 0.95 0.73 1b4vA1 PRO 192 HA 0.04 0.08 0.62 -0.51 4.44 4.67 1b4vA1 PRO 192 HB2 -0.02 0.23 0.13 -0.04 2.28 2.58 1b4vA1 PRO 192 HB3 -0.26 0.02 0.09 -0.04 2.02 1.83 1b4vA1 PRO 192 HG2 0.11 -0.01 0.11 -0.04 2.03 2.20 1b4vA1 PRO 192 HG3 0.25 -0.01 0.03 -0.04 2.03 2.26 1b4vA1 PRO 192 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1b4vA1 PRO 192 HD3 0.12 0.28 0.22 -0.04 3.65 4.24 1b4vA1 ASN 193 H 0.11 0.56 0.45 -0.55 8.53 9.10 1b4vA1 ASN 193 HA 0.13 0.20 0.94 -0.75 4.76 5.27 1b4vA1 ASN 193 HB2 0.30 0.15 -0.26 -0.04 2.88 3.03 1b4vA1 ASN 193 HB3 -0.18 0.01 0.02 -0.04 2.79 2.60 1b4vA1 ASN 193 HD21 0.14 0.45 0.07 -0.04 7.03 7.65 1b4vA1 ASN 193 HD22 0.20 0.10 -0.15 -0.04 7.74 7.85 1b4vA1 VAL 194 H 0.15 0.36 0.27 -0.55 8.24 8.48 1b4vA1 VAL 194 HA 0.03 0.33 0.75 -0.75 4.13 4.48 1b4vA1 VAL 194 HB 0.01 0.19 0.18 -0.04 2.12 2.46 1b4vA1 VAL 194 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.97 1b4vA1 VAL 194 HG23 0.08 -0.04 -0.05 -0.04 0.95 0.90 1b4vA1 TYR 195 H 0.00 0.06 -0.10 -0.55 8.29 7.70 1b4vA1 TYR 195 HA -0.14 0.09 0.56 -0.75 4.56 4.31 1b4vA1 TYR 195 HB2 -0.12 0.03 -0.01 -0.04 3.06 2.92 1b4vA1 TYR 195 HB3 -0.40 0.01 -0.05 -0.04 2.98 2.50 1b4vA1 TYR 195 HD2 -0.14 0.03 -0.34 -0.04 7.15 6.66 1b4vA1 TYR 195 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 1b4vA1 ASP 196 H -0.45 0.58 0.21 -0.55 8.40 8.19 1b4vA1 ASP 196 HA -0.07 0.11 0.46 -0.75 4.63 4.38 1b4vA1 ASP 196 HB2 -0.17 0.23 0.21 -0.04 2.71 2.94 1b4vA1 ASP 196 HB3 -0.17 -0.09 0.26 -0.04 2.70 2.67 1b4vA1 PHE 197 H 0.10 0.30 0.19 -0.55 8.34 8.37 1b4vA1 PHE 197 HA 0.13 0.08 0.41 -0.75 4.62 4.49 1b4vA1 PHE 197 HB2 0.04 0.09 -0.02 -0.04 3.15 3.22 1b4vA1 PHE 197 HB3 0.02 -0.10 0.01 -0.04 3.06 2.96 1b4vA1 PHE 197 HD2 0.14 -0.05 -0.22 -0.04 7.28 7.12 1b4vA1 PHE 197 HE2 0.14 0.08 -0.02 -0.04 7.38 7.54 1b4vA1 PHE 197 HZ 0.11 0.21 0.01 -0.04 7.32 7.61 1b4vA1 GLY 198 H 0.09 0.16 -0.12 -0.55 8.43 8.01 1b4vA1 GLY 198 HA2 -0.09 0.10 0.51 -0.51 4.01 4.02 1b4vA1 GLY 198 HA3 -0.00 0.13 0.28 -0.51 4.01 3.90 1b4vA1 TYR 199 H 0.11 0.10 -0.30 -0.55 8.29 7.65 1b4vA1 TYR 199 HA -0.08 0.11 0.37 -0.75 4.56 4.21 1b4vA1 TYR 199 HB2 -0.09 0.01 0.09 -0.04 3.06 3.03 1b4vA1 TYR 199 HB3 -0.09 0.17 0.10 -0.04 2.98 3.13 1b4vA1 TYR 199 HD2 -0.01 -0.01 -0.16 -0.04 7.15 6.93 1b4vA1 TYR 199 HE2 -0.04 0.04 -0.10 -0.04 6.85 6.72 1b4vA1 MET 200 H 0.15 0.35 -0.25 -0.55 8.47 8.18 1b4vA1 MET 200 HA 0.09 -0.02 0.37 -0.75 4.52 4.20 1b4vA1 MET 200 HB2 0.28 0.08 0.05 -0.04 2.15 2.52 1b4vA1 MET 200 HB3 0.02 0.13 0.05 -0.04 2.03 2.19 1b4vA1 MET 200 HG2 0.18 -0.02 -0.05 -0.04 2.63 2.70 1b4vA1 MET 200 HG3 0.04 -0.12 0.02 -0.04 2.56 2.45 1b4vA1 MET 200 HE3 -0.09 0.01 -0.09 -0.04 2.10 1.90 1b4vA1 GLN 201 H -0.42 0.44 -0.30 -0.55 8.47 7.64 1b4vA1 GLN 201 HA -1.17 0.01 0.43 -0.75 4.36 2.87 1b4vA1 GLN 201 HB2 -0.42 0.19 0.18 -0.04 2.15 2.07 1b4vA1 GLN 201 HB3 -0.53 -0.00 -0.01 -0.04 2.02 1.44 1b4vA1 GLN 201 HG2 -2.60 -0.05 0.05 -0.04 2.40 -0.24 1b4vA1 GLN 201 HG3 -0.76 0.16 0.11 -0.04 2.39 1.86 1b4vA1 GLN 201 HE21 -0.06 -0.01 0.04 -0.04 6.97 6.89 1b4vA1 GLN 201 HE22 -0.16 -0.02 0.01 -0.04 7.69 7.47 1b4vA1 ARG 202 H -0.28 0.39 -0.24 -0.55 8.46 7.79 1b4vA1 ARG 202 HA -0.16 0.06 0.41 -0.75 4.34 3.90 1b4vA1 ARG 202 HB2 -0.34 0.09 0.13 -0.04 1.90 1.74 1b4vA1 ARG 202 HB3 -0.27 -0.04 -0.06 -0.04 1.80 1.39 1b4vA1 ARG 202 HG2 -0.12 0.02 -0.02 -0.04 1.67 1.51 1b4vA1 ARG 202 HG3 -0.14 -0.04 -0.02 -0.04 1.67 1.42 1b4vA1 ARG 202 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.03 1b4vA1 ARG 202 HD3 -0.12 0.16 -0.09 -0.04 3.22 3.12 1b4vA1 GLU 203 H -0.28 0.38 -0.34 -0.55 8.60 7.81 1b4vA1 GLU 203 HA -0.22 0.16 0.36 -0.75 4.29 3.83 1b4vA1 GLU 203 HB2 -0.18 0.22 0.19 -0.04 2.09 2.28 1b4vA1 GLU 203 HB3 -0.21 -0.09 -0.05 -0.04 1.99 1.60 1b4vA1 GLU 203 HG2 -0.13 0.20 -0.17 -0.04 2.34 2.19 1b4vA1 GLU 203 HG3 -0.32 0.22 -0.09 -0.04 2.34 2.12 1b4vA1 ALA 204 H -0.08 0.43 -0.10 -0.55 8.40 8.10 1b4vA1 ALA 204 HA 0.07 0.04 0.44 -0.75 4.34 4.13 1b4vA1 ALA 204 HB3 0.41 0.01 0.11 -0.04 1.41 1.90 1b4vA1 ALA 205 H -0.01 0.23 -0.47 -0.55 8.40 7.61 1b4vA1 ALA 205 HA 0.08 0.11 0.63 -0.75 4.34 4.40 1b4vA1 ALA 205 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1b4vA1 GLY 206 H -0.01 0.40 -0.53 -0.55 8.43 7.74 1b4vA1 GLY 206 HA2 -0.03 0.06 0.29 -0.51 4.01 3.82 1b4vA1 GLY 206 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 1b4vA1 GLU 207 H -0.09 0.52 -0.05 -0.55 8.60 8.44 1b4vA1 GLU 207 HA -0.05 0.18 0.70 -0.75 4.29 4.37 1b4vA1 GLU 207 HB2 -0.12 -0.04 0.03 -0.04 2.09 1.92 1b4vA1 GLU 207 HB3 -0.08 -0.05 0.02 -0.04 1.99 1.84 1b4vA1 GLU 207 HG2 -0.04 0.02 -0.08 -0.04 2.34 2.20 1b4vA1 GLU 207 HG3 -0.04 0.09 -0.27 -0.04 2.34 2.08 1b4vA1 VAL 208 H -0.18 0.21 -0.08 -0.55 8.24 7.64 1b4vA1 VAL 208 HA -0.12 0.22 0.70 -0.75 4.13 4.17 1b4vA1 VAL 208 HB -0.29 0.06 -0.01 -0.04 2.12 1.83 1b4vA1 VAL 208 HG13 -0.18 -0.02 -0.22 -0.04 0.97 0.51 1b4vA1 VAL 208 HG23 -0.85 -0.04 -0.33 -0.04 0.95 -0.31 1b4vA1 PRO 209 HA -0.07 0.03 0.38 -0.51 4.44 4.27 1b4vA1 PRO 209 HB2 -0.92 -0.03 -0.00 -0.04 2.28 1.29 1b4vA1 PRO 209 HB3 -0.13 0.07 0.04 -0.04 2.02 1.96 1b4vA1 PRO 209 HG2 -0.18 0.05 0.05 -0.04 2.03 1.91 1b4vA1 PRO 209 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 1b4vA1 PRO 209 HD2 -0.11 0.05 0.14 -0.04 3.68 3.72 1b4vA1 PRO 209 HD3 -0.09 0.18 0.16 -0.04 3.65 3.86 1b4vA1 LYS 210 H -0.01 0.14 0.14 -0.55 8.42 8.14 1b4vA1 LYS 210 HA 0.02 0.02 0.53 -0.75 4.32 4.13 1b4vA1 LYS 210 HB2 0.01 0.07 -0.02 -0.04 1.87 1.89 1b4vA1 LYS 210 HB3 -0.07 -0.20 -0.28 -0.04 1.79 1.20 1b4vA1 LYS 210 HG2 -0.14 -0.09 -0.05 -0.04 1.46 1.15 1b4vA1 LYS 210 HG3 -0.05 0.09 0.05 -0.04 1.46 1.51 1b4vA1 LYS 210 HD2 0.00 0.01 -0.05 -0.04 1.69 1.62 1b4vA1 LYS 210 HD3 -0.15 0.07 -0.15 -0.04 1.68 1.41 1b4vA1 LYS 210 HE2 0.10 -0.01 -0.00 -0.04 2.99 3.04 1b4vA1 LYS 210 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.82 1b4vA1 SER 211 H 0.12 -0.11 0.04 -0.55 8.46 7.97 1b4vA1 SER 211 HA 0.15 0.25 0.62 -0.75 4.49 4.75 1b4vA1 SER 211 HB2 0.33 0.09 -0.16 -0.04 3.95 4.17 1b4vA1 SER 211 HB3 0.36 -0.05 0.14 -0.04 3.93 4.34 1b4vA1 ALA 212 H 0.21 0.20 0.16 -0.55 8.40 8.43 1b4vA1 ALA 212 HA -0.11 0.31 0.53 -0.75 4.34 4.32 1b4vA1 ALA 212 HB3 -0.54 0.01 0.12 -0.04 1.41 0.95 1b4vA1 LEU 213 H -0.17 -0.04 -0.18 -0.55 8.37 7.43 1b4vA1 LEU 213 HA -0.54 0.19 0.69 -0.75 4.35 3.93 1b4vA1 LEU 213 HB2 -0.57 0.02 -0.02 -0.04 1.64 1.03 1b4vA1 LEU 213 HB3 -2.02 0.09 0.10 -0.04 1.64 -0.24 1b4vA1 LEU 213 HG -0.37 -0.10 0.00 -0.04 1.64 1.12 1b4vA1 LEU 213 HD13 -0.98 0.03 -0.06 -0.04 0.93 -0.12 1b4vA1 LEU 213 HD23 -0.56 -0.00 -0.18 -0.04 0.89 0.10 1b4vA1 ALA 214 H -0.05 0.36 -0.76 -0.55 8.40 7.40 1b4vA1 ALA 214 HA 0.06 0.23 0.69 -0.75 4.34 4.57 1b4vA1 ALA 214 HB3 0.05 0.01 -0.16 -0.04 1.41 1.26 1b4vA1 THR 215 H 0.02 0.15 -0.21 -0.55 8.28 7.69 1b4vA1 THR 215 HA -0.01 0.07 0.33 -0.75 4.39 4.02 1b4vA1 THR 215 HB 0.00 0.00 0.15 -0.04 4.32 4.44 1b4vA1 THR 215 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1b4vA1 GLU 216 H -0.02 0.25 0.02 -0.55 8.60 8.31 1b4vA1 GLU 216 HA -0.02 0.05 0.96 -0.75 4.29 4.52 1b4vA1 GLU 216 HB2 0.04 0.01 -0.05 -0.04 2.09 2.05 1b4vA1 GLU 216 HB3 0.02 0.14 -0.00 -0.04 1.99 2.10 1b4vA1 GLU 216 HG2 0.07 -0.00 -0.06 -0.04 2.34 2.30 1b4vA1 GLU 216 HG3 0.06 0.23 -0.32 -0.04 2.34 2.26 1b4vA1 VAL 217 H -0.13 0.03 -0.02 -0.55 8.24 7.58 1b4vA1 VAL 217 HA -0.09 0.05 0.10 -0.75 4.13 3.43 1b4vA1 VAL 217 HB -0.07 0.16 0.13 -0.04 2.12 2.30 1b4vA1 VAL 217 HG13 -0.11 0.02 -0.06 -0.04 0.97 0.78 1b4vA1 VAL 217 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.72 1b4vA1 ILE 218 H -0.26 0.12 0.09 -0.55 8.25 7.66 1b4vA1 ILE 218 HA -0.21 0.39 0.40 -0.75 4.18 4.00 1b4vA1 ILE 218 HB -0.27 -0.01 0.11 -0.04 1.89 1.69 1b4vA1 ILE 218 HG12 -0.17 0.01 0.08 -0.04 1.49 1.37 1b4vA1 ILE 218 HG13 -0.25 0.07 0.10 -0.04 1.21 1.09 1b4vA1 ILE 218 HG23 -0.84 -0.00 -0.08 -0.04 0.93 -0.04 1b4vA1 ILE 218 HD13 -0.22 -0.01 0.01 -0.04 0.88 0.62 1b4vA1 TYR 219 H -0.26 0.01 -0.23 -0.55 8.29 7.26 1b4vA1 TYR 219 HA -0.16 0.18 0.87 -0.75 4.56 4.69 1b4vA1 TYR 219 HB2 -0.05 0.32 0.04 -0.04 3.06 3.32 1b4vA1 TYR 219 HB3 -0.05 -0.09 0.17 -0.04 2.98 2.97 1b4vA1 TYR 219 HD2 -0.00 0.15 -0.24 -0.04 7.15 7.02 1b4vA1 TYR 219 HE2 0.05 0.06 -0.03 -0.04 6.85 6.89 1b4vA1 GLY 220 H -0.29 0.35 -0.37 -0.55 8.43 7.58 1b4vA1 GLY 220 HA2 -0.71 0.43 0.36 -0.51 4.01 3.57 1b4vA1 GLY 220 HA3 -1.78 0.10 0.67 -0.51 4.01 2.49 1b4vA1 ASN 221 H -0.42 0.26 0.12 -0.55 8.53 7.93 1b4vA1 ASN 221 HA 0.00 0.13 0.78 -0.75 4.76 4.92 1b4vA1 ASN 221 HB2 -0.03 0.01 0.11 -0.04 2.88 2.93 1b4vA1 ASN 221 HB3 0.08 0.04 0.03 -0.04 2.79 2.91 1b4vA1 ASN 221 HD21 0.04 0.31 -0.14 -0.04 7.03 7.20 1b4vA1 ASN 221 HD22 0.16 -0.17 -0.16 -0.04 7.74 7.53 1b4vA1 ASN 222 H 0.07 0.21 0.04 -0.55 8.53 8.31 1b4vA1 ASN 222 HA 0.03 0.11 0.55 -0.75 4.76 4.70 1b4vA1 ASN 222 HB2 -0.08 0.07 0.05 -0.04 2.88 2.88 1b4vA1 ASN 222 HB3 -0.43 0.04 0.12 -0.04 2.79 2.48 1b4vA1 ASN 222 HD21 0.12 0.56 -0.02 -0.04 7.03 7.65 1b4vA1 ASN 222 HD22 0.09 0.02 -0.04 -0.04 7.74 7.77 1b4vA1 HIS 223 H 0.00 0.06 -0.39 -0.55 8.41 7.54 1b4vA1 HIS 223 HA -0.18 0.16 0.39 -0.75 4.63 4.25 1b4vA1 HIS 223 HB2 0.04 -0.08 -0.25 -0.04 3.26 2.92 1b4vA1 HIS 223 HB3 -0.35 -0.01 0.01 -0.04 3.20 2.80 1b4vA1 HIS 223 HD2 0.09 0.08 -0.43 -0.04 6.97 6.67 1b4vA1 HIS 223 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1b4vA1 GLY 224 H -0.53 0.25 0.02 -0.55 8.43 7.63 1b4vA1 GLY 224 HA2 -0.88 0.03 0.37 -0.51 4.01 3.01 1b4vA1 GLY 224 HA3 -1.13 0.06 0.37 -0.51 4.01 2.80 1b4vA1 LYS 225 H -0.39 0.25 -0.41 -0.55 8.42 7.31 1b4vA1 LYS 225 HA -0.33 0.02 0.47 -0.75 4.32 3.73 1b4vA1 LYS 225 HB2 0.08 -0.00 0.03 -0.04 1.87 1.94 1b4vA1 LYS 225 HB3 -0.08 0.01 0.06 -0.04 1.79 1.74 1b4vA1 LYS 225 HG2 -0.04 0.00 -0.34 -0.04 1.46 1.04 1b4vA1 LYS 225 HG3 0.07 -0.08 -0.19 -0.04 1.46 1.21 1b4vA1 LYS 225 HD2 0.05 -0.06 -0.19 -0.04 1.69 1.45 1b4vA1 LYS 225 HD3 0.11 -0.02 -0.11 -0.04 1.68 1.61 1b4vA1 LYS 225 HE2 -0.09 -0.15 -0.01 -0.04 2.99 2.70 1b4vA1 LYS 225 HE3 -0.08 0.17 -0.05 -0.04 2.99 2.99 1b4vA1 GLN 226 H -0.15 0.55 0.15 -0.55 8.47 8.49 1b4vA1 GLN 226 HA -0.11 0.06 0.62 -0.75 4.36 4.17 1b4vA1 GLN 226 HB2 -0.07 0.14 0.33 -0.04 2.15 2.52 1b4vA1 GLN 226 HB3 -0.07 -0.01 0.11 -0.04 2.02 2.00 1b4vA1 GLN 226 HG2 -0.15 0.11 0.20 -0.04 2.40 2.52 1b4vA1 GLN 226 HG3 -0.09 0.01 0.08 -0.04 2.39 2.36 1b4vA1 GLN 226 HE21 -0.10 -0.03 -0.06 -0.04 6.97 6.74 1b4vA1 GLN 226 HE22 -0.09 0.06 -0.04 -0.04 7.69 7.58 1b4vA1 SER 227 H -0.08 0.40 0.03 -0.55 8.46 8.26 1b4vA1 SER 227 HA -0.12 0.10 0.50 -0.75 4.49 4.22 1b4vA1 SER 227 HB2 -0.10 -0.22 -0.10 -0.04 3.95 3.50 1b4vA1 SER 227 HB3 -0.10 0.30 -0.04 -0.04 3.93 4.05 1b4vA1 LEU 228 H -0.21 0.12 0.13 -0.55 8.37 7.86 1b4vA1 LEU 228 HA -0.07 0.08 0.35 -0.75 4.35 3.96 1b4vA1 LEU 228 HB2 -0.23 0.02 0.16 -0.04 1.64 1.55 1b4vA1 LEU 228 HB3 -0.15 -0.02 0.02 -0.04 1.64 1.46 1b4vA1 LEU 228 HG -0.62 0.01 0.11 -0.04 1.64 1.10 1b4vA1 LEU 228 HD13 -0.96 0.06 -0.15 -0.04 0.93 -0.16 1b4vA1 LEU 228 HD23 -0.10 0.02 0.02 -0.04 0.89 0.79 1b4vA1 ASP 229 H -0.05 0.14 -0.29 -0.55 8.40 7.66 1b4vA1 ASP 229 HA -0.02 0.00 0.31 -0.75 4.63 4.17 1b4vA1 ASP 229 HB2 0.02 0.07 -0.02 -0.04 2.71 2.74 1b4vA1 ASP 229 HB3 0.03 0.04 -0.04 -0.04 2.70 2.68 1b4vA1 LYS 230 H -0.04 0.35 -0.39 -0.55 8.42 7.78 1b4vA1 LYS 230 HA -0.03 0.16 0.64 -0.75 4.32 4.33 1b4vA1 LYS 230 HB2 -0.06 0.05 0.06 -0.04 1.87 1.89 1b4vA1 LYS 230 HB3 -0.06 0.04 -0.02 -0.04 1.79 1.70 1b4vA1 LYS 230 HG2 -0.04 0.03 0.00 -0.04 1.46 1.41 1b4vA1 LYS 230 HG3 -0.03 -0.04 -0.14 -0.04 1.46 1.21 1b4vA1 LYS 230 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.54 1b4vA1 LYS 230 HD3 -0.06 0.00 -0.04 -0.04 1.68 1.54 1b4vA1 LYS 230 HE2 -0.04 -0.13 0.05 -0.04 2.99 2.84 1b4vA1 LYS 230 HE3 -0.04 0.09 0.01 -0.04 2.99 3.01 1b4vA1 THR 231 H -0.04 0.04 -0.24 -0.55 8.28 7.48 1b4vA1 THR 231 HA -0.08 0.29 0.90 -0.75 4.39 4.75 1b4vA1 THR 231 HB -0.15 0.25 0.09 -0.04 4.32 4.47 1b4vA1 THR 231 HG23 -0.06 0.05 -0.17 -0.04 1.22 1.00 1b4vA1 TYR 232 H 0.10 0.07 0.09 -0.55 8.29 8.01 1b4vA1 TYR 232 HA -0.04 0.13 0.31 -0.75 4.56 4.20 1b4vA1 TYR 232 HB2 -0.09 -0.11 0.07 -0.04 3.06 2.90 1b4vA1 TYR 232 HB3 -0.06 0.07 -0.25 -0.04 2.98 2.70 1b4vA1 TYR 232 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.03 1b4vA1 TYR 232 HE2 0.03 0.03 -0.06 -0.04 6.85 6.80 1b4vA1 LEU 233 H 0.04 0.39 -0.09 -0.55 8.37 8.16 1b4vA1 LEU 233 HA 0.01 0.04 0.36 -0.75 4.35 4.00 1b4vA1 LEU 233 HB2 -0.01 0.07 -0.08 -0.04 1.64 1.58 1b4vA1 LEU 233 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 1b4vA1 LEU 233 HG -0.04 -0.08 -0.14 -0.04 1.64 1.35 1b4vA1 LEU 233 HD13 -0.04 0.01 -0.21 -0.04 0.93 0.64 1b4vA1 LEU 233 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 1b4vA1 ALA 234 H -0.01 0.18 -0.53 -0.55 8.40 7.49 1b4vA1 ALA 234 HA -0.02 0.02 0.37 -0.75 4.34 3.96 1b4vA1 ALA 234 HB3 -0.03 0.12 -0.03 -0.04 1.41 1.43 1b4vA1 ALA 235 H -0.03 0.44 -0.27 -0.55 8.40 8.00 1b4vA1 ALA 235 HA -0.03 0.05 0.36 -0.75 4.34 3.97 1b4vA1 ALA 235 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 1b4vA1 ALA 236 H 0.00 0.50 -0.15 -0.55 8.40 8.21 1b4vA1 ALA 236 HA -0.01 0.05 0.37 -0.75 4.34 3.99 1b4vA1 ALA 236 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 1b4vA1 LEU 237 H -0.02 0.60 -0.17 -0.55 8.37 8.23 1b4vA1 LEU 237 HA -0.02 0.08 0.46 -0.75 4.35 4.11 1b4vA1 LEU 237 HB2 -0.02 0.14 0.11 -0.04 1.64 1.84 1b4vA1 LEU 237 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 1b4vA1 LEU 237 HG -0.02 0.06 -0.01 -0.04 1.64 1.64 1b4vA1 LEU 237 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 1b4vA1 LEU 237 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1b4vA1 GLY 238 H -0.02 0.33 -0.44 -0.55 8.43 7.76 1b4vA1 GLY 238 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.84 1b4vA1 GLY 238 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 1b4vA1 THR 239 H -0.02 0.37 -0.44 -0.55 8.28 7.63 1b4vA1 THR 239 HA -0.02 0.07 0.44 -0.75 4.39 4.12 1b4vA1 THR 239 HB -0.02 0.09 -0.11 -0.04 4.32 4.24 1b4vA1 THR 239 HG23 -0.02 0.04 0.01 -0.04 1.22 1.20 1b4vA1 GLY 240 H -0.02 0.39 -0.29 -0.55 8.43 7.97 1b4vA1 GLY 240 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 1b4vA1 GLY 240 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 1b4vA1 LYS 241 H -0.02 0.05 -0.34 -0.55 8.42 7.56 1b4vA1 LYS 241 HA -0.01 0.18 0.81 -0.75 4.32 4.54 1b4vA1 LYS 241 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.76 1b4vA1 LYS 241 HB3 -0.02 0.01 -0.14 -0.04 1.79 1.61 1b4vA1 LYS 241 HG2 -0.01 0.08 -0.31 -0.04 1.46 1.18 1b4vA1 LYS 241 HG3 -0.01 0.06 -0.10 -0.04 1.46 1.36 1b4vA1 LYS 241 HD2 -0.00 -0.05 -0.23 -0.04 1.69 1.37 1b4vA1 LYS 241 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.63 1b4vA1 LYS 241 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 1b4vA1 LYS 241 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1b4vA1 VAL 242 H -0.02 0.13 0.01 -0.55 8.24 7.81 1b4vA1 VAL 242 HA -0.03 0.36 1.14 -0.75 4.13 4.84 1b4vA1 VAL 242 HB -0.03 0.06 -0.25 -0.04 2.12 1.86 1b4vA1 VAL 242 HG13 -0.04 -0.05 -0.27 -0.04 0.97 0.57 1b4vA1 VAL 242 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.66 1b4vA1 THR 243 H -0.04 0.63 0.37 -0.55 8.28 8.69 1b4vA1 THR 243 HA -0.03 0.17 0.85 -0.75 4.39 4.63 1b4vA1 THR 243 HB -0.04 -0.03 0.03 -0.04 4.32 4.24 1b4vA1 THR 243 HG23 -0.03 0.02 -0.21 -0.04 1.22 0.97 1b4vA1 ILE 244 H -0.04 0.25 0.13 -0.55 8.25 8.04 1b4vA1 ILE 244 HA -0.05 0.23 1.03 -0.75 4.18 4.65 1b4vA1 ILE 244 HB -0.03 0.00 0.04 -0.04 1.89 1.87 1b4vA1 ILE 244 HG12 -0.03 0.03 -0.20 -0.04 1.49 1.25 1b4vA1 ILE 244 HG13 -0.03 -0.00 -0.45 -0.04 1.21 0.68 1b4vA1 ILE 244 HG23 -0.02 -0.03 -0.28 -0.04 0.93 0.56 1b4vA1 ILE 244 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 1b4vA1 GLN 245 H -0.09 0.71 0.28 -0.55 8.47 8.82 1b4vA1 GLN 245 HA -0.12 0.13 0.91 -0.75 4.36 4.53 1b4vA1 GLN 245 HB2 -0.36 -0.00 0.13 -0.04 2.15 1.88 1b4vA1 GLN 245 HB3 -0.88 0.07 -0.01 -0.04 2.02 1.16 1b4vA1 GLN 245 HG2 -0.18 0.04 -0.05 -0.04 2.40 2.17 1b4vA1 GLN 245 HG3 -0.15 -0.06 -0.24 -0.04 2.39 1.89 1b4vA1 GLN 245 HE21 -0.07 0.03 -0.10 -0.04 6.97 6.79 1b4vA1 GLN 245 HE22 -0.08 -0.00 -0.10 -0.04 7.69 7.47 1b4vA1 THR 246 H 0.01 0.16 0.12 -0.55 8.28 8.01 1b4vA1 THR 246 HA 0.07 0.17 0.85 -0.75 4.39 4.72 1b4vA1 THR 246 HB 0.02 0.14 0.16 -0.04 4.32 4.61 1b4vA1 THR 246 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.02 1b4vA1 LEU 247 H 0.11 0.49 0.01 -0.55 8.37 8.44 1b4vA1 LEU 247 HA 0.15 0.29 0.26 -0.75 4.35 4.30 1b4vA1 LEU 247 HB2 0.05 0.13 -0.00 -0.04 1.64 1.77 1b4vA1 LEU 247 HB3 0.02 0.07 0.23 -0.04 1.64 1.92 1b4vA1 LEU 247 HG 0.02 -0.11 -0.25 -0.04 1.64 1.26 1b4vA1 LEU 247 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1b4vA1 LEU 247 HD23 0.07 0.06 -0.14 -0.04 0.89 0.83 1b4vA1 HIS 248 H 0.20 0.53 -0.31 -0.55 8.41 8.28 1b4vA1 HIS 248 HA 0.03 0.36 0.83 -0.75 4.63 5.10 1b4vA1 HIS 248 HB2 0.02 0.01 -0.13 -0.04 3.26 3.12 1b4vA1 HIS 248 HB3 0.01 -0.07 -0.21 -0.04 3.20 2.88 1b4vA1 HIS 248 HD2 0.01 -0.03 -0.23 -0.04 6.97 6.68 1b4vA1 HIS 248 HE1 -0.00 -0.03 -0.07 -0.04 7.75 7.61 1b4vA1 GLN 249 H 0.04 0.70 0.16 -0.55 8.47 8.82 1b4vA1 GLN 249 HA 0.06 0.04 0.90 -0.75 4.36 4.61 1b4vA1 GLN 249 HB2 0.10 -0.03 -0.04 -0.04 2.15 2.14 1b4vA1 GLN 249 HB3 0.05 0.03 0.06 -0.04 2.02 2.13 1b4vA1 GLN 249 HG2 0.04 0.21 -0.34 -0.04 2.40 2.26 1b4vA1 GLN 249 HG3 0.04 -0.13 0.02 -0.04 2.39 2.28 1b4vA1 GLN 249 HE21 0.07 0.02 -0.03 -0.04 6.97 6.98 1b4vA1 GLN 249 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.64 1b4vA1 VAL 250 H 0.03 0.07 0.08 -0.55 8.24 7.87 1b4vA1 VAL 250 HA 0.03 0.18 0.67 -0.75 4.13 4.25 1b4vA1 VAL 250 HB 0.01 -0.10 0.08 -0.04 2.12 2.07 1b4vA1 VAL 250 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.76 1b4vA1 VAL 250 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 1b4vA1 LYS 251 H 0.01 0.62 0.40 -0.55 8.42 8.90 1b4vA1 LYS 251 HA 0.01 0.16 0.91 -0.75 4.32 4.65 1b4vA1 LYS 251 HB2 0.01 -0.02 0.08 -0.04 1.87 1.91 1b4vA1 LYS 251 HB3 0.02 0.02 0.00 -0.04 1.79 1.78 1b4vA1 LYS 251 HG2 0.01 0.04 -0.11 -0.04 1.46 1.37 1b4vA1 LYS 251 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 1b4vA1 LYS 251 HD2 0.02 0.06 -0.22 -0.04 1.69 1.51 1b4vA1 LYS 251 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.51 1b4vA1 LYS 251 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1b4vA1 LYS 251 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 1b4vA1 THR 252 H 0.00 0.17 0.31 -0.55 8.28 8.22 1b4vA1 THR 252 HA -0.03 0.26 0.92 -0.75 4.39 4.79 1b4vA1 THR 252 HB -0.02 0.06 0.02 -0.04 4.32 4.34 1b4vA1 THR 252 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1b4vA1 ILE 253 H -0.04 0.27 0.14 -0.55 8.25 8.07 1b4vA1 ILE 253 HA -0.01 0.28 0.97 -0.75 4.18 4.67 1b4vA1 ILE 253 HB -0.09 -0.02 -0.00 -0.04 1.89 1.73 1b4vA1 ILE 253 HG12 -0.05 0.05 -0.18 -0.04 1.49 1.27 1b4vA1 ILE 253 HG13 -0.05 -0.11 -0.52 -0.04 1.21 0.49 1b4vA1 ILE 253 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.63 1b4vA1 ILE 253 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.54 1b4vA1 ARG 254 H 0.04 0.58 0.33 -0.55 8.46 8.86 1b4vA1 ARG 254 HA -0.01 0.34 0.79 -0.75 4.34 4.71 1b4vA1 ARG 254 HB2 0.00 0.11 0.13 -0.04 1.90 2.10 1b4vA1 ARG 254 HB3 -0.00 -0.05 -0.13 -0.04 1.80 1.59 1b4vA1 ARG 254 HG2 0.01 0.05 -0.08 -0.04 1.67 1.62 1b4vA1 ARG 254 HG3 0.01 -0.07 -0.33 -0.04 1.67 1.23 1b4vA1 ARG 254 HD2 -0.00 0.07 -0.11 -0.04 3.22 3.14 1b4vA1 ARG 254 HD3 0.00 -0.01 -0.12 -0.04 3.22 3.05 1b4vA1 GLN 255 H 0.01 0.35 0.24 -0.55 8.47 8.52 1b4vA1 GLN 255 HA -0.25 0.26 0.98 -0.75 4.36 4.60 1b4vA1 GLN 255 HB2 0.04 -0.05 0.10 -0.04 2.15 2.20 1b4vA1 GLN 255 HB3 0.04 -0.03 0.20 -0.04 2.02 2.20 1b4vA1 GLN 255 HG2 -0.11 0.12 -0.07 -0.04 2.40 2.30 1b4vA1 GLN 255 HG3 -0.43 0.23 0.01 -0.04 2.39 2.16 1b4vA1 GLN 255 HE21 0.20 -0.11 0.10 -0.04 6.97 7.12 1b4vA1 GLN 255 HE22 -0.12 0.22 0.07 -0.04 7.69 7.82 1b4vA1 THR 256 H -0.19 0.47 0.05 -0.55 8.28 8.07 1b4vA1 THR 256 HA -0.05 0.09 0.39 -0.75 4.39 4.06 1b4vA1 THR 256 HB -0.05 -0.03 0.04 -0.04 4.32 4.24 1b4vA1 THR 256 HG23 -0.04 0.03 -0.24 -0.04 1.22 0.93 1b4vA1 LYS 257 H -0.04 0.13 0.12 -0.55 8.42 8.08 1b4vA1 LYS 257 HA -0.03 0.17 0.35 -0.75 4.32 4.05 1b4vA1 LYS 257 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 1b4vA1 LYS 257 HB3 -0.03 0.03 0.17 -0.04 1.79 1.92 1b4vA1 LYS 257 HG2 -0.02 0.05 0.06 -0.04 1.46 1.51 1b4vA1 LYS 257 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.45 1b4vA1 LYS 257 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1b4vA1 LYS 257 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.64 1b4vA1 LYS 257 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.96 1b4vA1 LYS 257 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 1b4vA1 ASP 258 H -0.08 -0.06 -0.76 -0.55 8.40 6.95 1b4vA1 ASP 258 HA -0.05 0.27 0.94 -0.75 4.63 5.03 1b4vA1 ASP 258 HB2 -0.06 0.04 0.13 -0.04 2.71 2.79 1b4vA1 ASP 258 HB3 -0.05 -0.01 -0.14 -0.04 2.70 2.46 1b4vA1 GLY 259 H -0.12 0.45 -0.04 -0.55 8.43 8.18 1b4vA1 GLY 259 HA2 -0.13 0.02 0.37 -0.51 4.01 3.75 1b4vA1 GLY 259 HA3 -0.11 0.18 0.79 -0.51 4.01 4.37 1b4vA1 GLY 260 H -0.17 -0.10 -0.20 -0.55 8.43 7.40 1b4vA1 GLY 260 HA2 -0.27 0.29 0.76 -0.51 4.01 4.28 1b4vA1 GLY 260 HA3 -0.14 0.03 0.42 -0.51 4.01 3.82 1b4vA1 TYR 261 H 0.02 0.61 0.31 -0.55 8.29 8.69 1b4vA1 TYR 261 HA -0.03 0.23 1.22 -0.75 4.56 5.23 1b4vA1 TYR 261 HB2 -0.03 -0.05 -0.04 -0.04 3.06 2.90 1b4vA1 TYR 261 HB3 -0.05 -0.01 -0.01 -0.04 2.98 2.87 1b4vA1 TYR 261 HD2 -0.10 0.04 -0.21 -0.04 7.15 6.84 1b4vA1 TYR 261 HE2 -0.21 0.05 -0.09 -0.04 6.85 6.56 1b4vA1 ALA 262 H 0.08 0.64 0.33 -0.55 8.40 8.90 1b4vA1 ALA 262 HA 0.06 0.25 0.99 -0.75 4.34 4.89 1b4vA1 ALA 262 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.30 1b4vA1 LEU 263 H 0.04 0.58 0.30 -0.55 8.37 8.75 1b4vA1 LEU 263 HA 0.02 0.31 1.12 -0.75 4.35 5.04 1b4vA1 LEU 263 HB2 0.03 -0.05 0.02 -0.04 1.64 1.59 1b4vA1 LEU 263 HB3 0.02 -0.00 0.04 -0.04 1.64 1.65 1b4vA1 LEU 263 HG 0.04 0.10 -0.21 -0.04 1.64 1.53 1b4vA1 LEU 263 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.74 1b4vA1 LEU 263 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 1b4vA1 THR 264 H 0.01 0.33 0.28 -0.55 8.28 8.36 1b4vA1 THR 264 HA 0.02 0.27 0.89 -0.75 4.39 4.82 1b4vA1 THR 264 HB 0.01 0.04 0.02 -0.04 4.32 4.35 1b4vA1 THR 264 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1b4vA1 VAL 265 H 0.03 0.83 0.29 -0.55 8.24 8.84 1b4vA1 VAL 265 HA 0.03 0.19 1.01 -0.75 4.13 4.61 1b4vA1 VAL 265 HB 0.09 -0.01 -0.04 -0.04 2.12 2.12 1b4vA1 VAL 265 HG13 0.13 -0.00 -0.43 -0.04 0.97 0.63 1b4vA1 VAL 265 HG23 0.05 0.01 -0.34 -0.04 0.95 0.63 1b4vA1 GLU 266 H 0.01 0.65 0.27 -0.55 8.60 8.99 1b4vA1 GLU 266 HA -0.04 0.21 1.07 -0.75 4.29 4.78 1b4vA1 GLU 266 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.17 1b4vA1 GLU 266 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1b4vA1 GLU 266 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.27 1b4vA1 GLU 266 HG3 -0.00 -0.06 -0.10 -0.04 2.34 2.14 1b4vA1 GLN 267 H -0.11 0.80 0.43 -0.55 8.47 9.04 1b4vA1 GLN 267 HA -0.37 0.41 1.12 -0.75 4.36 4.77 1b4vA1 GLN 267 HB2 -0.54 -0.03 -0.02 -0.04 2.15 1.52 1b4vA1 GLN 267 HB3 -0.18 -0.12 0.16 -0.04 2.02 1.84 1b4vA1 GLN 267 HG2 -0.16 0.04 -0.18 -0.04 2.40 2.06 1b4vA1 GLN 267 HG3 -0.50 0.14 0.02 -0.04 2.39 2.00 1b4vA1 GLN 267 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.88 1b4vA1 GLN 267 HE22 0.01 0.06 -0.04 -0.04 7.69 7.68 1b4vA1 LYS 268 H -0.09 0.63 0.33 -0.55 8.42 8.73 1b4vA1 LYS 268 HA -0.06 0.17 1.03 -0.75 4.32 4.71 1b4vA1 LYS 268 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.83 1b4vA1 LYS 268 HB3 -0.05 -0.08 -0.08 -0.04 1.79 1.54 1b4vA1 LYS 268 HG2 -0.07 -0.02 -0.45 -0.04 1.46 0.88 1b4vA1 LYS 268 HG3 -0.05 -0.08 -0.49 -0.04 1.46 0.80 1b4vA1 LYS 268 HD2 -0.04 -0.03 -0.13 -0.04 1.69 1.44 1b4vA1 LYS 268 HD3 -0.15 0.02 -0.15 -0.04 1.68 1.36 1b4vA1 LYS 268 HE2 -0.09 0.05 -0.09 -0.04 2.99 2.81 1b4vA1 LYS 268 HE3 -0.05 -0.06 -0.12 -0.04 2.99 2.71 1b4vA1 ASP 269 H -0.03 0.31 0.22 -0.55 8.40 8.35 1b4vA1 ASP 269 HA -0.03 0.26 0.90 -0.75 4.63 5.01 1b4vA1 ASP 269 HB2 -0.02 -0.05 0.21 -0.04 2.71 2.81 1b4vA1 ASP 269 HB3 -0.02 0.12 0.09 -0.04 2.70 2.86 1b4vA1 THR 270 H -0.04 0.21 0.16 -0.55 8.28 8.06 1b4vA1 THR 270 HA -0.20 0.14 0.44 -0.75 4.39 4.02 1b4vA1 THR 270 HB -0.45 -0.02 0.15 -0.04 4.32 3.96 1b4vA1 THR 270 HG23 -0.19 0.02 0.07 -0.04 1.22 1.09 1b4vA1 ASP 271 H 0.02 -0.01 -0.38 -0.55 8.40 7.47 1b4vA1 ASP 271 HA 0.10 0.29 0.74 -0.75 4.63 5.01 1b4vA1 ASP 271 HB2 0.03 -0.10 0.02 -0.04 2.71 2.62 1b4vA1 ASP 271 HB3 0.05 0.08 0.12 -0.04 2.70 2.92 1b4vA1 GLY 272 H 0.07 0.46 -0.30 -0.55 8.43 8.11 1b4vA1 GLY 272 HA2 -0.15 0.06 0.22 -0.51 4.01 3.62 1b4vA1 GLY 272 HA3 -0.27 0.15 0.47 -0.51 4.01 3.85 1b4vA1 LYS 273 H -0.01 -0.09 -0.21 -0.55 8.42 7.54 1b4vA1 LYS 273 HA -0.05 0.15 0.55 -0.75 4.32 4.21 1b4vA1 LYS 273 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.83 1b4vA1 LYS 273 HB3 -0.02 -0.12 0.04 -0.04 1.79 1.65 1b4vA1 LYS 273 HG2 -0.03 0.17 -0.28 -0.04 1.46 1.28 1b4vA1 LYS 273 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1b4vA1 LYS 273 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1b4vA1 LYS 273 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 1b4vA1 LYS 273 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1b4vA1 LYS 273 HE3 -0.02 -0.09 -0.11 -0.04 2.99 2.73 1b4vA1 LEU 274 H -0.05 0.15 0.16 -0.55 8.37 8.09 1b4vA1 LEU 274 HA -0.05 0.11 0.54 -0.75 4.35 4.20 1b4vA1 LEU 274 HB2 -0.05 0.03 0.10 -0.04 1.64 1.68 1b4vA1 LEU 274 HB3 -0.03 -0.02 0.15 -0.04 1.64 1.70 1b4vA1 LEU 274 HG -0.03 -0.02 -0.28 -0.04 1.64 1.27 1b4vA1 LEU 274 HD13 -0.04 0.05 -0.03 -0.04 0.93 0.87 1b4vA1 LEU 274 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 1b4vA1 LEU 275 H -0.05 0.73 0.53 -0.55 8.37 9.03 1b4vA1 LEU 275 HA -0.03 0.09 0.72 -0.75 4.35 4.38 1b4vA1 LEU 275 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.56 1b4vA1 LEU 275 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 1b4vA1 LEU 275 HG -0.04 0.03 -0.12 -0.04 1.64 1.47 1b4vA1 LEU 275 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1b4vA1 LEU 275 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.64 1b4vA1 ALA 276 H -0.06 0.40 0.31 -0.55 8.40 8.51 1b4vA1 ALA 276 HA -0.02 0.09 0.40 -0.75 4.34 4.05 1b4vA1 ALA 276 HB3 -0.02 0.05 -0.05 -0.04 1.41 1.35 1b4vA1 THR 277 H -0.01 0.28 0.15 -0.55 8.28 8.15 1b4vA1 THR 277 HA -0.02 0.26 1.00 -0.75 4.39 4.88 1b4vA1 THR 277 HB -0.00 -0.01 0.12 -0.04 4.32 4.38 1b4vA1 THR 277 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 1b4vA1 LYS 278 H 0.02 0.71 0.31 -0.55 8.42 8.90 1b4vA1 LYS 278 HA 0.02 0.21 1.01 -0.75 4.32 4.80 1b4vA1 LYS 278 HB2 0.04 0.10 -0.02 -0.04 1.87 1.96 1b4vA1 LYS 278 HB3 0.03 0.03 0.02 -0.04 1.79 1.83 1b4vA1 LYS 278 HG2 0.03 -0.07 -0.20 -0.04 1.46 1.17 1b4vA1 LYS 278 HG3 0.09 -0.00 -0.08 -0.04 1.46 1.43 1b4vA1 LYS 278 HD2 0.10 0.03 -0.12 -0.04 1.69 1.66 1b4vA1 LYS 278 HD3 0.06 0.01 -0.09 -0.04 1.68 1.62 1b4vA1 LYS 278 HE2 0.31 -0.01 -0.16 -0.04 2.99 3.09 1b4vA1 LYS 278 HE3 0.23 0.00 -0.10 -0.04 2.99 3.07 1b4vA1 GLU 279 H 0.03 0.19 0.18 -0.55 8.60 8.45 1b4vA1 GLU 279 HA 0.03 0.33 0.99 -0.75 4.29 4.88 1b4vA1 GLU 279 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 1b4vA1 GLU 279 HB3 0.03 0.02 -0.04 -0.04 1.99 1.95 1b4vA1 GLU 279 HG2 0.02 -0.05 -0.12 -0.04 2.34 2.15 1b4vA1 GLU 279 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 1b4vA1 ILE 280 H 0.04 0.51 0.28 -0.55 8.25 8.52 1b4vA1 ILE 280 HA 0.04 0.40 1.02 -0.75 4.18 4.89 1b4vA1 ILE 280 HB 0.03 -0.11 0.03 -0.04 1.89 1.80 1b4vA1 ILE 280 HG12 0.03 0.11 -0.13 -0.04 1.49 1.46 1b4vA1 ILE 280 HG13 0.04 -0.11 -0.57 -0.04 1.21 0.53 1b4vA1 ILE 280 HG23 0.00 0.01 -0.19 -0.04 0.93 0.72 1b4vA1 ILE 280 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 1b4vA1 SER 281 H 0.07 0.79 0.35 -0.55 8.46 9.13 1b4vA1 SER 281 HA 0.08 0.28 1.22 -0.75 4.49 5.32 1b4vA1 SER 281 HB2 0.12 -0.00 0.09 -0.04 3.95 4.11 1b4vA1 SER 281 HB3 0.07 -0.10 -0.01 -0.04 3.93 3.85 1b4vA1 CYS 282 H 0.12 0.56 0.40 -0.55 8.50 9.04 1b4vA1 CYS 282 HA -0.11 0.17 0.61 -0.75 4.58 4.50 1b4vA1 CYS 282 HB2 0.02 0.07 0.01 -0.04 2.97 3.03 1b4vA1 CYS 282 HB3 -0.02 0.03 -0.25 -0.04 2.97 2.68 1b4vA1 ARG 283 H 0.01 0.58 0.38 -0.55 8.46 8.87 1b4vA1 ARG 283 HA -0.05 0.03 0.85 -0.75 4.34 4.42 1b4vA1 ARG 283 HB2 0.03 -0.07 0.14 -0.04 1.90 1.95 1b4vA1 ARG 283 HB3 -0.38 0.13 0.28 -0.04 1.80 1.79 1b4vA1 ARG 283 HG2 -1.07 0.02 -0.11 -0.04 1.67 0.46 1b4vA1 ARG 283 HG3 -0.26 -0.03 0.07 -0.04 1.67 1.40 1b4vA1 ARG 283 HD2 -0.07 -0.05 0.03 -0.04 3.22 3.09 1b4vA1 ARG 283 HD3 -0.35 0.02 0.02 -0.04 3.22 2.87 1b4vA1 TYR 284 H 0.09 0.56 0.43 -0.55 8.29 8.82 1b4vA1 TYR 284 HA 0.13 0.33 1.02 -0.75 4.56 5.29 1b4vA1 TYR 284 HB2 0.36 -0.09 0.10 -0.04 3.06 3.39 1b4vA1 TYR 284 HB3 0.31 -0.04 -0.02 -0.04 2.98 3.19 1b4vA1 TYR 284 HD2 0.19 -0.02 -0.10 -0.04 7.15 7.19 1b4vA1 TYR 284 HE2 0.12 0.07 -0.06 -0.04 6.85 6.93 1b4vA1 LEU 285 H -0.07 0.72 0.31 -0.55 8.37 8.79 1b4vA1 LEU 285 HA 0.12 0.21 1.08 -0.75 4.35 5.01 1b4vA1 LEU 285 HB2 -0.07 0.04 -0.13 -0.04 1.64 1.44 1b4vA1 LEU 285 HB3 -0.51 0.02 0.15 -0.04 1.64 1.25 1b4vA1 LEU 285 HG -0.16 -0.10 -0.35 -0.04 1.64 1.00 1b4vA1 LEU 285 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 1b4vA1 LEU 285 HD23 -0.25 -0.01 -0.14 -0.04 0.89 0.45 1b4vA1 PHE 286 H 0.32 0.79 0.34 -0.55 8.34 9.24 1b4vA1 PHE 286 HA 0.12 0.19 0.91 -0.75 4.62 5.08 1b4vA1 PHE 286 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 1b4vA1 PHE 286 HB3 0.02 -0.09 -0.15 -0.04 3.06 2.80 1b4vA1 PHE 286 HD2 0.05 0.04 -0.23 -0.04 7.28 7.09 1b4vA1 PHE 286 HE2 -0.14 0.02 -0.18 -0.04 7.38 7.03 1b4vA1 PHE 286 HZ -0.32 0.04 -0.18 -0.04 7.32 6.82 1b4vA1 LEU 287 H 0.07 0.81 0.34 -0.55 8.37 9.05 1b4vA1 LEU 287 HA 0.03 0.10 0.98 -0.75 4.35 4.71 1b4vA1 LEU 287 HB2 -0.01 0.16 0.28 -0.04 1.64 2.03 1b4vA1 LEU 287 HB3 -0.01 -0.23 0.06 -0.04 1.64 1.42 1b4vA1 LEU 287 HG -0.04 -0.03 -0.01 -0.04 1.64 1.53 1b4vA1 LEU 287 HD13 -0.10 0.05 -0.28 -0.04 0.93 0.56 1b4vA1 LEU 287 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.73 1b4vA1 GLY 288 H 0.02 0.66 0.26 -0.55 8.43 8.83 1b4vA1 GLY 288 HA2 0.03 -0.06 0.75 -0.51 4.01 4.22 1b4vA1 GLY 288 HA3 0.02 0.03 0.27 -0.51 4.01 3.81 1b4vA1 ALA 289 H 0.00 0.18 -0.03 -0.55 8.40 8.00 1b4vA1 ALA 289 HA -0.01 0.12 0.62 -0.75 4.34 4.31 1b4vA1 ALA 289 HB3 -0.02 0.05 -0.07 -0.04 1.41 1.33 1b4vA1 GLY 290 H 0.02 -0.02 -0.51 -0.55 8.43 7.37 1b4vA1 GLY 290 HA2 0.05 -0.08 0.35 -0.51 4.01 3.82 1b4vA1 GLY 290 HA3 0.04 0.23 0.60 -0.51 4.01 4.37 1b4vA1 SER 291 H 0.10 0.22 0.11 -0.55 8.46 8.34 1b4vA1 SER 291 HA 0.10 0.01 0.28 -0.75 4.49 4.13 1b4vA1 SER 291 HB2 0.18 0.05 -0.28 -0.04 3.95 3.86 1b4vA1 SER 291 HB3 0.27 -0.03 -0.02 -0.04 3.93 4.10 1b4vA1 LEU 292 H 0.08 0.02 -0.20 -0.55 8.37 7.72 1b4vA1 LEU 292 HA -0.37 0.18 0.45 -0.75 4.35 3.87 1b4vA1 LEU 292 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 1b4vA1 LEU 292 HB3 0.03 0.10 -0.04 -0.04 1.64 1.69 1b4vA1 LEU 292 HG 0.18 -0.10 -0.02 -0.04 1.64 1.65 1b4vA1 LEU 292 HD13 0.19 0.03 -0.06 -0.04 0.93 1.05 1b4vA1 LEU 292 HD23 0.28 0.01 -0.18 -0.04 0.89 0.96 1b4vA1 GLY 293 H -0.03 0.10 -0.11 -0.55 8.43 7.84 1b4vA1 GLY 293 HA2 -0.06 0.12 0.33 -0.51 4.01 3.89 1b4vA1 GLY 293 HA3 -0.04 0.20 0.31 -0.51 4.01 3.97 1b4vA1 SER 294 H -0.04 0.52 -0.34 -0.55 8.46 8.06 1b4vA1 SER 294 HA -0.05 0.09 0.43 -0.75 4.49 4.21 1b4vA1 SER 294 HB2 -0.01 0.09 -0.07 -0.04 3.95 3.92 1b4vA1 SER 294 HB3 -0.02 0.10 -0.09 -0.04 3.93 3.87 1b4vA1 THR 295 H -0.12 0.27 -0.36 -0.55 8.28 7.52 1b4vA1 THR 295 HA -0.08 0.05 0.29 -0.75 4.39 3.89 1b4vA1 THR 295 HB -0.58 0.11 0.11 -0.04 4.32 3.92 1b4vA1 THR 295 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1b4vA1 GLU 296 H -0.22 0.48 -0.25 -0.55 8.60 8.06 1b4vA1 GLU 296 HA -0.09 -0.01 0.32 -0.75 4.29 3.75 1b4vA1 GLU 296 HB2 -0.13 0.02 0.09 -0.04 2.09 2.03 1b4vA1 GLU 296 HB3 -0.08 0.09 0.12 -0.04 1.99 2.08 1b4vA1 GLU 296 HG2 0.01 0.10 -0.24 -0.04 2.34 2.17 1b4vA1 GLU 296 HG3 0.06 -0.13 0.02 -0.04 2.34 2.25 1b4vA1 LEU 297 H -0.07 0.39 -0.26 -0.55 8.37 7.88 1b4vA1 LEU 297 HA -0.05 0.12 0.38 -0.75 4.35 4.04 1b4vA1 LEU 297 HB2 -0.06 0.03 0.14 -0.04 1.64 1.71 1b4vA1 LEU 297 HB3 -0.07 -0.03 -0.09 -0.04 1.64 1.41 1b4vA1 LEU 297 HG -0.03 0.07 0.03 -0.04 1.64 1.66 1b4vA1 LEU 297 HD13 -0.03 -0.05 -0.08 -0.04 0.93 0.73 1b4vA1 LEU 297 HD23 -0.03 0.07 -0.24 -0.04 0.89 0.65 1b4vA1 LEU 298 H -0.08 0.42 -0.24 -0.55 8.37 7.93 1b4vA1 LEU 298 HA -0.09 0.07 0.48 -0.75 4.35 4.05 1b4vA1 LEU 298 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 1b4vA1 LEU 298 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 1b4vA1 LEU 298 HG -0.07 0.08 -0.02 -0.04 1.64 1.59 1b4vA1 LEU 298 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1b4vA1 LEU 298 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 1b4vA1 VAL 299 H -0.06 0.66 -0.03 -0.55 8.24 8.27 1b4vA1 VAL 299 HA -0.03 0.09 0.45 -0.75 4.13 3.89 1b4vA1 VAL 299 HB 0.07 0.00 -0.01 -0.04 2.12 2.15 1b4vA1 VAL 299 HG13 0.05 0.00 -0.08 -0.04 0.97 0.90 1b4vA1 VAL 299 HG23 0.05 0.02 -0.07 -0.04 0.95 0.90 1b4vA1 ARG 300 H -0.14 0.52 -0.32 -0.55 8.46 7.97 1b4vA1 ARG 300 HA -1.21 -0.03 0.31 -0.75 4.34 2.65 1b4vA1 ARG 300 HB2 -0.11 -0.02 0.02 -0.04 1.90 1.74 1b4vA1 ARG 300 HB3 -0.14 0.14 0.15 -0.04 1.80 1.91 1b4vA1 ARG 300 HG2 -0.18 -0.04 -0.33 -0.04 1.67 1.08 1b4vA1 ARG 300 HG3 -0.24 -0.07 -0.06 -0.04 1.67 1.25 1b4vA1 ARG 300 HD2 -0.03 0.15 0.10 -0.04 3.22 3.39 1b4vA1 ARG 300 HD3 -0.00 -0.07 -0.02 -0.04 3.22 3.09 1b4vA1 ALA 301 H -0.15 0.52 -0.11 -0.55 8.40 8.11 1b4vA1 ALA 301 HA -0.11 -0.02 0.39 -0.75 4.34 3.84 1b4vA1 ALA 301 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 1b4vA1 ARG 302 H -0.10 0.55 -0.25 -0.55 8.46 8.11 1b4vA1 ARG 302 HA -0.01 0.17 0.32 -0.75 4.34 4.06 1b4vA1 ARG 302 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 1b4vA1 ARG 302 HB3 -0.04 0.00 0.18 -0.04 1.80 1.91 1b4vA1 ARG 302 HG2 0.01 -0.05 -0.22 -0.04 1.67 1.38 1b4vA1 ARG 302 HG3 0.02 0.08 0.01 -0.04 1.67 1.75 1b4vA1 ARG 302 HD2 0.03 -0.01 -0.13 -0.04 3.22 3.06 1b4vA1 ARG 302 HD3 0.02 0.02 -0.12 -0.04 3.22 3.10 1b4vA1 ASP 303 H -0.16 0.56 -0.03 -0.55 8.40 8.23 1b4vA1 ASP 303 HA -0.00 0.08 0.40 -0.75 4.63 4.36 1b4vA1 ASP 303 HB2 -0.27 0.09 0.10 -0.04 2.71 2.59 1b4vA1 ASP 303 HB3 0.16 -0.07 0.05 -0.04 2.70 2.80 1b4vA1 THR 304 H -0.18 0.51 -0.26 -0.55 8.28 7.80 1b4vA1 THR 304 HA 0.01 0.12 0.81 -0.75 4.39 4.58 1b4vA1 THR 304 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 1b4vA1 THR 304 HG23 -0.10 -0.00 -0.03 -0.04 1.22 1.05 1b4vA1 GLY 305 H -0.04 0.35 -0.39 -0.55 8.43 7.81 1b4vA1 GLY 305 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 1b4vA1 GLY 305 HA3 0.00 0.05 0.40 -0.51 4.01 3.96 1b4vA1 THR 306 H -0.04 0.24 -0.07 -0.55 8.28 7.86 1b4vA1 THR 306 HA -0.00 0.12 0.73 -0.75 4.39 4.49 1b4vA1 THR 306 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 1b4vA1 THR 306 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1b4vA1 LEU 307 H -0.02 0.47 -0.21 -0.55 8.37 8.06 1b4vA1 LEU 307 HA 0.06 0.13 0.55 -0.75 4.35 4.33 1b4vA1 LEU 307 HB2 -0.10 -0.07 -0.08 -0.04 1.64 1.34 1b4vA1 LEU 307 HB3 -0.22 -0.05 0.04 -0.04 1.64 1.37 1b4vA1 LEU 307 HG -0.13 0.17 -0.37 -0.04 1.64 1.27 1b4vA1 LEU 307 HD13 -0.29 -0.03 -0.14 -0.04 0.93 0.43 1b4vA1 LEU 307 HD23 -0.46 0.04 -0.04 -0.04 0.89 0.39 1b4vA1 PRO 308 HA 0.05 0.15 0.47 -0.51 4.44 4.60 1b4vA1 PRO 308 HB2 0.04 0.00 0.02 -0.04 2.28 2.30 1b4vA1 PRO 308 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 1b4vA1 PRO 308 HG2 0.07 -0.00 0.01 -0.04 2.03 2.07 1b4vA1 PRO 308 HG3 0.04 0.14 0.05 -0.04 2.03 2.22 1b4vA1 PRO 308 HD2 0.18 0.09 -0.06 -0.04 3.68 3.85 1b4vA1 PRO 308 HD3 0.06 0.24 -0.52 -0.04 3.65 3.39 1b4vA1 ASN 309 H 0.27 0.07 -0.40 -0.55 8.53 7.91 1b4vA1 ASN 309 HA -0.00 0.16 0.59 -0.75 4.76 4.75 1b4vA1 ASN 309 HB2 -0.61 0.04 0.01 -0.04 2.88 2.28 1b4vA1 ASN 309 HB3 -0.26 -0.03 0.18 -0.04 2.79 2.64 1b4vA1 ASN 309 HD21 -0.11 -0.03 0.00 -0.04 7.03 6.85 1b4vA1 ASN 309 HD22 -0.39 0.10 0.04 -0.04 7.74 7.46 1b4vA1 LEU 310 H 0.17 0.28 -0.33 -0.55 8.37 7.95 1b4vA1 LEU 310 HA 0.14 0.14 0.51 -0.75 4.35 4.39 1b4vA1 LEU 310 HB2 0.06 0.04 0.10 -0.04 1.64 1.80 1b4vA1 LEU 310 HB3 0.05 -0.06 0.07 -0.04 1.64 1.66 1b4vA1 LEU 310 HG 0.14 0.07 0.02 -0.04 1.64 1.82 1b4vA1 LEU 310 HD13 -0.04 -0.06 0.03 -0.04 0.93 0.82 1b4vA1 LEU 310 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1b4vA1 ASN 311 H 0.05 0.08 0.19 -0.55 8.53 8.30 1b4vA1 ASN 311 HA 0.02 0.26 0.69 -0.75 4.76 4.98 1b4vA1 ASN 311 HB2 0.02 -0.10 0.20 -0.04 2.88 2.95 1b4vA1 ASN 311 HB3 0.02 0.12 0.09 -0.04 2.79 2.97 1b4vA1 ASN 311 HD21 0.02 0.27 0.21 -0.04 7.03 7.49 1b4vA1 ASN 311 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 1b4vA1 SER 312 H 0.02 0.16 0.16 -0.55 8.46 8.25 1b4vA1 SER 312 HA 0.03 0.20 0.48 -0.75 4.49 4.45 1b4vA1 SER 312 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 1b4vA1 SER 312 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 1b4vA1 GLU 313 H 0.03 0.05 -0.32 -0.55 8.60 7.81 1b4vA1 GLU 313 HA 0.04 0.10 0.48 -0.75 4.29 4.16 1b4vA1 GLU 313 HB2 0.03 0.07 -0.25 -0.04 2.09 1.90 1b4vA1 GLU 313 HB3 0.04 -0.11 -0.19 -0.04 1.99 1.68 1b4vA1 GLU 313 HG2 0.02 -0.06 -0.06 -0.04 2.34 2.20 1b4vA1 GLU 313 HG3 0.02 0.14 -0.11 -0.04 2.34 2.36 1b4vA1 VAL 314 H 0.04 0.28 -0.33 -0.55 8.24 7.68 1b4vA1 VAL 314 HA 0.05 -0.02 0.56 -0.75 4.13 3.97 1b4vA1 VAL 314 HB 0.03 0.21 0.11 -0.04 2.12 2.42 1b4vA1 VAL 314 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1b4vA1 VAL 314 HG23 0.03 -0.04 0.06 -0.04 0.95 0.96 1b4vA1 GLY 315 H 0.09 0.83 0.46 -0.55 8.43 9.26 1b4vA1 GLY 315 HA2 0.18 -0.13 0.47 -0.51 4.01 4.03 1b4vA1 GLY 315 HA3 0.13 0.28 0.82 -0.51 4.01 4.73 1b4vA1 ALA 316 H 0.10 0.52 -0.20 -0.55 8.40 8.27 1b4vA1 ALA 316 HA 0.13 0.11 0.76 -0.75 4.34 4.59 1b4vA1 ALA 316 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1b4vA1 GLY 317 H 0.12 0.18 0.19 -0.55 8.43 8.37 1b4vA1 GLY 317 HA2 0.10 0.08 0.34 -0.51 4.01 4.02 1b4vA1 GLY 317 HA3 0.09 0.00 0.43 -0.51 4.01 4.02 1b4vA1 TRP 318 H 0.31 0.53 0.09 -0.55 7.97 8.35 1b4vA1 TRP 318 HA 0.04 0.23 0.85 -0.75 4.62 5.00 1b4vA1 TRP 318 HB2 0.09 0.02 -0.23 -0.04 3.23 3.07 1b4vA1 TRP 318 HB3 -0.12 -0.07 -0.12 -0.04 3.23 2.88 1b4vA1 TRP 318 HD1 0.27 0.18 -0.44 -0.04 7.22 7.18 1b4vA1 TRP 318 HE1 0.12 -0.16 -0.22 -0.04 10.20 9.89 1b4vA1 TRP 318 HE3 -0.30 -0.05 -0.37 -0.04 7.59 6.82 1b4vA1 TRP 318 HZ2 -0.09 -0.06 -0.19 -0.04 7.44 7.06 1b4vA1 TRP 318 HZ3 -1.67 0.03 -0.21 -0.04 7.13 5.23 1b4vA1 TRP 318 HH2 -0.51 0.02 -0.23 -0.04 7.19 6.43 1b4vA1 GLY 319 H -1.10 0.75 0.53 -0.55 8.43 8.06 1b4vA1 GLY 319 HA2 -0.72 0.16 0.82 -0.51 4.01 3.76 1b4vA1 GLY 319 HA3 -0.42 0.16 0.49 -0.51 4.01 3.73 1b4vA1 PRO 320 HA -0.71 0.09 0.60 -0.51 4.44 3.90 1b4vA1 PRO 320 HB2 -0.38 0.03 0.23 -0.04 2.28 2.11 1b4vA1 PRO 320 HB3 -0.48 0.01 0.02 -0.04 2.02 1.53 1b4vA1 PRO 320 HG2 -0.31 -0.11 0.04 -0.04 2.03 1.61 1b4vA1 PRO 320 HG3 -0.54 0.12 0.03 -0.04 2.03 1.60 1b4vA1 PRO 320 HD2 -0.52 0.24 0.26 -0.04 3.68 3.62 1b4vA1 PRO 320 HD3 -1.53 0.13 0.10 -0.04 3.65 2.31 1b4vA1 ASN 321 H -0.36 0.40 -0.40 -0.55 8.53 7.62 1b4vA1 ASN 321 HA -0.07 0.12 0.47 -0.75 4.76 4.54 1b4vA1 ASN 321 HB2 -0.03 0.15 -0.04 -0.04 2.88 2.91 1b4vA1 ASN 321 HB3 0.06 0.04 0.19 -0.04 2.79 3.05 1b4vA1 ASN 321 HD21 -0.07 0.25 0.05 -0.04 7.03 7.22 1b4vA1 ASN 321 HD22 0.33 -0.05 0.07 -0.04 7.74 8.05 1b4vA1 GLY 322 H -0.12 0.09 -0.23 -0.55 8.43 7.62 1b4vA1 GLY 322 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1b4vA1 GLY 322 HA3 0.08 0.06 0.37 -0.51 4.01 4.02 1b4vA1 ASN 323 H -0.17 0.32 -0.32 -0.55 8.53 7.81 1b4vA1 ASN 323 HA -0.07 0.25 0.56 -0.75 4.76 4.74 1b4vA1 ASN 323 HB2 -0.50 0.03 0.27 -0.04 2.88 2.64 1b4vA1 ASN 323 HB3 -0.81 -0.07 -0.01 -0.04 2.79 1.86 1b4vA1 ASN 323 HD21 -0.03 -0.13 0.05 -0.04 7.03 6.88 1b4vA1 ASN 323 HD22 -0.05 0.16 -0.02 -0.04 7.74 7.79 1b4vA1 ILE 324 H 0.07 0.55 0.40 -0.55 8.25 8.73 1b4vA1 ILE 324 HA 0.13 0.26 0.85 -0.75 4.18 4.67 1b4vA1 ILE 324 HB 0.16 -0.04 0.04 -0.04 1.89 2.01 1b4vA1 ILE 324 HG12 0.05 0.09 -0.70 -0.04 1.49 0.89 1b4vA1 ILE 324 HG13 0.07 -0.04 -0.46 -0.04 1.21 0.74 1b4vA1 ILE 324 HG23 0.23 -0.01 -0.19 -0.04 0.93 0.91 1b4vA1 ILE 324 HD13 0.06 0.02 0.02 -0.04 0.88 0.94 1b4vA1 MET 325 H 0.19 0.37 0.32 -0.55 8.47 8.80 1b4vA1 MET 325 HA 0.10 0.35 1.27 -0.75 4.52 5.49 1b4vA1 MET 325 HB2 -0.30 -0.05 0.04 -0.04 2.15 1.80 1b4vA1 MET 325 HB3 -0.49 -0.13 0.13 -0.04 2.03 1.49 1b4vA1 MET 325 HG2 0.06 -0.08 -0.10 -0.04 2.63 2.47 1b4vA1 MET 325 HG3 0.09 0.15 0.15 -0.04 2.56 2.90 1b4vA1 MET 325 HE3 -0.36 0.03 -0.08 -0.04 2.10 1.65 1b4vA1 THR 326 H 0.06 0.58 0.44 -0.55 8.28 8.80 1b4vA1 THR 326 HA 0.01 0.28 0.86 -0.75 4.39 4.79 1b4vA1 THR 326 HB -0.22 -0.04 -0.15 -0.04 4.32 3.88 1b4vA1 THR 326 HG23 -0.40 -0.01 -0.17 -0.04 1.22 0.60 1b4vA1 ALA 327 H -0.14 0.33 0.34 -0.55 8.40 8.38 1b4vA1 ALA 327 HA 0.01 0.28 1.02 -0.75 4.34 4.91 1b4vA1 ALA 327 HB3 -0.08 -0.01 -0.00 -0.04 1.41 1.27 1b4vA1 ARG 328 H 0.05 0.61 0.38 -0.55 8.46 8.94 1b4vA1 ARG 328 HA -0.02 0.14 1.03 -0.75 4.34 4.73 1b4vA1 ARG 328 HB2 0.17 -0.04 0.05 -0.04 1.90 2.05 1b4vA1 ARG 328 HB3 -0.02 0.12 -0.10 -0.04 1.80 1.76 1b4vA1 ARG 328 HG2 -0.18 0.04 -0.18 -0.04 1.67 1.30 1b4vA1 ARG 328 HG3 0.10 -0.10 -0.30 -0.04 1.67 1.33 1b4vA1 ARG 328 HD2 0.13 0.01 -0.11 -0.04 3.22 3.21 1b4vA1 ARG 328 HD3 0.22 -0.03 -0.13 -0.04 3.22 3.24 1b4vA1 ALA 329 H -0.06 0.68 0.26 -0.55 8.40 8.74 1b4vA1 ALA 329 HA 0.01 0.08 0.75 -0.75 4.34 4.43 1b4vA1 ALA 329 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.36 1b4vA1 ASN 330 H 0.02 0.66 0.30 -0.55 8.53 8.97 1b4vA1 ASN 330 HA -0.24 0.05 0.60 -0.75 4.76 4.41 1b4vA1 ASN 330 HB2 0.12 0.01 0.15 -0.04 2.88 3.12 1b4vA1 ASN 330 HB3 -0.04 0.04 0.09 -0.04 2.79 2.84 1b4vA1 ASN 330 HD21 -0.01 -0.12 -0.17 -0.04 7.03 6.69 1b4vA1 ASN 330 HD22 0.00 0.25 -0.23 -0.04 7.74 7.72 1b4vA1 HIS 331 H -0.55 0.11 0.13 -0.55 8.41 7.56 1b4vA1 HIS 331 HA -0.65 0.12 0.45 -0.75 4.63 3.80 1b4vA1 HIS 331 HB2 -1.70 -0.05 -0.02 -0.04 3.26 1.45 1b4vA1 HIS 331 HB3 -3.29 -0.08 0.08 -0.04 3.20 -0.14 1b4vA1 HIS 331 HD2 -0.16 -0.04 0.01 -0.04 6.97 6.74 1b4vA1 HIS 331 HE1 0.01 0.19 -0.05 -0.04 7.75 7.86 1b4vA1 MET 332 H -0.53 0.16 0.13 -0.55 8.47 7.69 1b4vA1 MET 332 HA -0.65 0.10 0.27 -0.75 4.52 3.48 1b4vA1 MET 332 HB2 0.06 -0.02 0.12 -0.04 2.15 2.26 1b4vA1 MET 332 HB3 -0.02 0.02 -0.00 -0.04 2.03 1.99 1b4vA1 MET 332 HG2 -0.40 0.02 0.06 -0.04 2.63 2.27 1b4vA1 MET 332 HG3 -0.20 0.01 0.03 -0.04 2.56 2.35 1b4vA1 MET 332 HE3 -0.27 -0.00 -0.01 -0.04 2.10 1.78 1b4vA1 TRP 333 H -0.22 0.04 -0.31 -0.55 7.97 6.93 1b4vA1 TRP 333 HA 0.11 0.13 0.52 -0.75 4.62 4.63 1b4vA1 TRP 333 HB2 0.04 0.04 0.13 -0.04 3.23 3.40 1b4vA1 TRP 333 HB3 0.03 -0.02 0.05 -0.04 3.23 3.24 1b4vA1 TRP 333 HD1 0.05 0.03 -0.14 -0.04 7.22 7.11 1b4vA1 TRP 333 HE1 -0.11 0.07 -0.03 -0.04 10.20 10.09 1b4vA1 TRP 333 HE3 -0.02 -0.04 0.01 -0.04 7.59 7.50 1b4vA1 TRP 333 HZ2 -0.78 0.11 0.02 -0.04 7.44 6.75 1b4vA1 TRP 333 HZ3 -0.06 0.01 0.04 -0.04 7.13 7.07 1b4vA1 TRP 333 HH2 -0.20 0.05 0.03 -0.04 7.19 7.03 1b4vA1 ASN 334 H -0.01 0.49 -0.70 -0.55 8.53 7.76 1b4vA1 ASN 334 HA 0.10 0.22 0.84 -0.75 4.76 5.16 1b4vA1 ASN 334 HB2 -0.11 -0.06 0.08 -0.04 2.88 2.75 1b4vA1 ASN 334 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1b4vA1 ASN 334 HD21 0.25 0.05 -0.06 -0.04 7.03 7.23 1b4vA1 ASN 334 HD22 0.01 -0.09 -0.01 -0.04 7.74 7.62 1b4vA1 PRO 335 HA -0.43 -0.04 0.47 -0.51 4.44 3.93 1b4vA1 PRO 335 HB2 -0.33 -0.15 0.01 -0.04 2.28 1.76 1b4vA1 PRO 335 HB3 -0.23 0.08 0.08 -0.04 2.02 1.91 1b4vA1 PRO 335 HG2 -0.05 0.01 0.01 -0.04 2.03 1.97 1b4vA1 PRO 335 HG3 0.02 0.04 0.01 -0.04 2.03 2.07 1b4vA1 PRO 335 HD2 0.12 0.25 -0.23 -0.04 3.68 3.78 1b4vA1 PRO 335 HD3 0.26 0.28 -0.14 -0.04 3.65 4.01 1b4vA1 THR 336 H -0.36 -0.04 0.17 -0.55 8.28 7.50 1b4vA1 THR 336 HA -0.08 0.24 0.64 -0.75 4.39 4.44 1b4vA1 THR 336 HB -0.03 -0.05 0.13 -0.04 4.32 4.33 1b4vA1 THR 336 HG23 -0.05 0.07 -0.15 -0.04 1.22 1.05 1b4vA1 GLY 337 H -0.35 -0.09 -0.17 -0.55 8.43 7.27 1b4vA1 GLY 337 HA2 -0.28 -0.02 0.27 -0.51 4.01 3.48 1b4vA1 GLY 337 HA3 -0.21 0.29 0.66 -0.51 4.01 4.24 1b4vA1 ALA 338 H -0.38 0.15 0.05 -0.55 8.40 7.68 1b4vA1 ALA 338 HA -0.40 0.11 0.24 -0.75 4.34 3.53 1b4vA1 ALA 338 HB3 -0.51 0.07 -0.11 -0.04 1.41 0.83 1b4vA1 HIS 339 H -0.44 0.03 -0.13 -0.55 8.41 7.32 1b4vA1 HIS 339 HA -0.31 0.20 0.79 -0.75 4.63 4.55 1b4vA1 HIS 339 HB2 -1.01 -0.04 0.06 -0.04 3.26 2.22 1b4vA1 HIS 339 HB3 -2.61 0.01 -0.05 -0.04 3.20 0.51 1b4vA1 HIS 339 HD2 -0.42 -0.04 -0.00 -0.04 6.97 6.47 1b4vA1 HIS 339 HE1 -0.07 0.06 -0.03 -0.04 7.75 7.67 1b4vA1 GLN 340 H 0.05 0.29 0.02 -0.55 8.47 8.28 1b4vA1 GLN 340 HA 0.07 0.23 0.97 -0.75 4.36 4.88 1b4vA1 GLN 340 HB2 -0.30 0.10 0.05 -0.04 2.15 1.96 1b4vA1 GLN 340 HB3 -0.79 -0.00 0.02 -0.04 2.02 1.21 1b4vA1 GLN 340 HG2 -0.10 0.07 -0.19 -0.04 2.40 2.14 1b4vA1 GLN 340 HG3 -0.24 -0.04 -0.59 -0.04 2.39 1.48 1b4vA1 GLN 340 HE21 -0.28 -0.08 -0.01 -0.04 6.97 6.55 1b4vA1 GLN 340 HE22 -0.28 0.50 -0.18 -0.04 7.69 7.69 1b4vA1 SER 341 H 0.10 0.60 0.27 -0.55 8.46 8.88 1b4vA1 SER 341 HA -0.02 0.03 0.45 -0.75 4.49 4.19 1b4vA1 SER 341 HB2 -0.20 -0.06 0.07 -0.04 3.95 3.71 1b4vA1 SER 341 HB3 -0.49 0.12 0.12 -0.04 3.93 3.65 1b4vA1 SER 342 H -0.08 0.53 0.36 -0.55 8.46 8.72 1b4vA1 SER 342 HA -0.09 0.09 0.36 -0.75 4.49 4.10 1b4vA1 SER 342 HB2 -0.09 0.02 0.19 -0.04 3.95 4.03 1b4vA1 SER 342 HB3 -0.07 -0.08 -0.03 -0.04 3.93 3.71 1b4vA1 ILE 343 H -0.01 -0.04 -0.37 -0.55 8.25 7.28 1b4vA1 ILE 343 HA 0.06 0.21 0.87 -0.75 4.18 4.57 1b4vA1 ILE 343 HB 0.02 -0.11 0.06 -0.04 1.89 1.82 1b4vA1 ILE 343 HG12 -0.37 -0.14 -0.04 -0.04 1.49 0.90 1b4vA1 ILE 343 HG13 -0.90 -0.09 -0.03 -0.04 1.21 0.14 1b4vA1 ILE 343 HG23 0.10 0.09 -0.09 -0.04 0.93 0.98 1b4vA1 ILE 343 HD13 -0.01 0.06 -0.08 -0.04 0.88 0.81 1b4vA1 PRO 344 HA 0.51 0.09 0.54 -0.51 4.44 5.07 1b4vA1 PRO 344 HB2 0.23 -0.06 0.01 -0.04 2.28 2.42 1b4vA1 PRO 344 HB3 0.27 0.19 0.13 -0.04 2.02 2.57 1b4vA1 PRO 344 HG2 0.17 -0.08 0.09 -0.04 2.03 2.17 1b4vA1 PRO 344 HG3 0.17 0.11 0.10 -0.04 2.03 2.37 1b4vA1 PRO 344 HD2 0.17 0.09 0.27 -0.04 3.68 4.17 1b4vA1 PRO 344 HD3 0.12 0.30 0.37 -0.04 3.65 4.39 1b4vA1 ALA 345 H 0.32 0.03 0.31 -0.55 8.40 8.51 1b4vA1 ALA 345 HA 0.20 0.28 0.90 -0.75 4.34 4.98 1b4vA1 ALA 345 HB3 -0.16 -0.00 0.05 -0.04 1.41 1.25 1b4vA1 LEU 346 H 0.12 0.08 0.31 -0.55 8.37 8.33 1b4vA1 LEU 346 HA -0.12 0.32 1.07 -0.75 4.35 4.87 1b4vA1 LEU 346 HB2 -0.11 -0.08 -0.09 -0.04 1.64 1.33 1b4vA1 LEU 346 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 1b4vA1 LEU 346 HG -0.20 0.02 0.00 -0.04 1.64 1.42 1b4vA1 LEU 346 HD13 -0.83 0.03 -0.20 -0.04 0.93 -0.11 1b4vA1 LEU 346 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.73 1b4vA1 GLY 347 H -0.12 0.50 0.37 -0.55 8.43 8.63 1b4vA1 GLY 347 HA2 0.01 0.10 0.86 -0.51 4.01 4.46 1b4vA1 GLY 347 HA3 -0.11 0.00 0.28 -0.51 4.01 3.67 1b4vA1 ILE 348 H -0.11 0.78 0.31 -0.55 8.25 8.68 1b4vA1 ILE 348 HA -0.16 0.24 0.92 -0.75 4.18 4.43 1b4vA1 ILE 348 HB -0.11 -0.11 0.15 -0.04 1.89 1.78 1b4vA1 ILE 348 HG12 -0.04 0.08 -0.14 -0.04 1.49 1.35 1b4vA1 ILE 348 HG13 0.04 -0.08 -0.12 -0.04 1.21 1.01 1b4vA1 ILE 348 HG23 -0.17 0.03 -0.18 -0.04 0.93 0.57 1b4vA1 ILE 348 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.70 1b4vA1 ASP 349 H -0.18 0.43 0.17 -0.55 8.40 8.27 1b4vA1 ASP 349 HA -0.31 0.08 1.02 -0.75 4.63 4.67 1b4vA1 ASP 349 HB2 -0.16 -0.02 -0.03 -0.04 2.71 2.45 1b4vA1 ASP 349 HB3 -0.05 0.05 0.13 -0.04 2.70 2.79 1b4vA1 ALA 350 H 0.04 0.58 0.30 -0.55 8.40 8.78 1b4vA1 ALA 350 HA -0.01 0.17 0.79 -0.75 4.34 4.54 1b4vA1 ALA 350 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 1b4vA1 TRP 351 H 0.27 0.16 -0.08 -0.55 7.97 7.77 1b4vA1 TRP 351 HA -0.02 0.01 0.90 -0.75 4.62 4.75 1b4vA1 TRP 351 HB2 0.12 0.08 -0.16 -0.04 3.23 3.23 1b4vA1 TRP 351 HB3 0.10 0.02 0.12 -0.04 3.23 3.42 1b4vA1 TRP 351 HD1 -0.08 0.01 -0.37 -0.04 7.22 6.74 1b4vA1 TRP 351 HE1 -0.57 0.02 -0.09 -0.04 10.20 9.52 1b4vA1 TRP 351 HE3 0.03 -0.02 -0.28 -0.04 7.59 7.27 1b4vA1 TRP 351 HZ2 -1.54 0.04 -0.17 -0.04 7.44 5.72 1b4vA1 TRP 351 HZ3 -0.04 0.11 -0.57 -0.04 7.13 6.58 1b4vA1 TRP 351 HH2 -0.17 0.08 -0.39 -0.04 7.19 6.67 1b4vA1 ASP 352 H -0.33 0.13 0.13 -0.55 8.40 7.79 1b4vA1 ASP 352 HA 0.09 0.25 0.85 -0.75 4.63 5.06 1b4vA1 ASP 352 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 1b4vA1 ASP 352 HB3 -0.01 0.09 -0.13 -0.04 2.70 2.61 1b4vA1 ASN 353 H -0.75 0.06 -0.03 -0.55 8.53 7.27 1b4vA1 ASN 353 HA -0.23 0.03 0.26 -0.75 4.76 4.07 1b4vA1 ASN 353 HB2 0.07 0.31 0.24 -0.04 2.88 3.45 1b4vA1 ASN 353 HB3 0.17 0.03 0.08 -0.04 2.79 3.03 1b4vA1 ASN 353 HD21 0.25 -0.21 -0.28 -0.04 7.03 6.74 1b4vA1 ASN 353 HD22 0.16 0.10 -0.18 -0.04 7.74 7.78 1b4vA1 SER 354 H -0.26 -0.05 -0.45 -0.55 8.46 7.16 1b4vA1 SER 354 HA -0.11 0.21 0.54 -0.75 4.49 4.38 1b4vA1 SER 354 HB2 -0.10 -0.00 0.14 -0.04 3.95 3.95 1b4vA1 SER 354 HB3 -0.10 0.11 0.03 -0.04 3.93 3.93 1b4vA1 ASP 355 H -0.11 0.16 0.16 -0.55 8.40 8.06 1b4vA1 ASP 355 HA -0.16 0.18 0.42 -0.75 4.63 4.33 1b4vA1 ASP 355 HB2 -0.08 -0.02 0.08 -0.04 2.71 2.65 1b4vA1 ASP 355 HB3 -0.07 0.06 0.13 -0.04 2.70 2.78 1b4vA1 SER 356 H -0.17 -0.02 -0.32 -0.55 8.46 7.41 1b4vA1 SER 356 HA -0.12 0.19 0.68 -0.75 4.49 4.48 1b4vA1 SER 356 HB2 -0.09 0.07 0.11 -0.04 3.95 3.99 1b4vA1 SER 356 HB3 -0.09 -0.03 0.03 -0.04 3.93 3.80 1b4vA1 SER 357 H -0.41 0.31 -0.40 -0.55 8.46 7.42 1b4vA1 SER 357 HA -0.35 0.20 0.49 -0.75 4.49 4.08 1b4vA1 SER 357 HB2 -1.45 0.14 0.05 -0.04 3.95 2.65 1b4vA1 SER 357 HB3 -2.21 -0.04 -0.02 -0.04 3.93 1.63 1b4vA1 VAL 358 H -0.01 0.44 -0.05 -0.55 8.24 8.07 1b4vA1 VAL 358 HA 0.24 0.32 0.73 -0.75 4.13 4.66 1b4vA1 VAL 358 HB -0.03 -0.02 0.04 -0.04 2.12 2.06 1b4vA1 VAL 358 HG13 0.11 -0.04 -0.22 -0.04 0.97 0.78 1b4vA1 VAL 358 HG23 -0.01 0.08 -0.37 -0.04 0.95 0.62 1b4vA1 PHE 359 H 0.48 0.68 0.24 -0.55 8.34 9.19 1b4vA1 PHE 359 HA 0.13 0.16 0.97 -0.75 4.62 5.13 1b4vA1 PHE 359 HB2 0.11 -0.02 0.11 -0.04 3.15 3.31 1b4vA1 PHE 359 HB3 0.03 -0.02 0.24 -0.04 3.06 3.27 1b4vA1 PHE 359 HD2 0.03 -0.06 -0.08 -0.04 7.28 7.12 1b4vA1 PHE 359 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.20 1b4vA1 PHE 359 HZ -0.02 0.03 -0.13 -0.04 7.32 7.15 1b4vA1 ALA 360 H -0.14 0.65 0.22 -0.55 8.40 8.58 1b4vA1 ALA 360 HA 0.24 0.30 1.24 -0.75 4.34 5.37 1b4vA1 ALA 360 HB3 0.28 0.00 -0.08 -0.04 1.41 1.56 1b4vA1 GLU 361 H 0.25 0.64 0.31 -0.55 8.60 9.26 1b4vA1 GLU 361 HA 0.17 0.08 0.64 -0.75 4.29 4.43 1b4vA1 GLU 361 HB2 0.24 -0.03 0.10 -0.04 2.09 2.37 1b4vA1 GLU 361 HB3 0.23 0.00 0.27 -0.04 1.99 2.46 1b4vA1 GLU 361 HG2 0.21 0.13 -0.46 -0.04 2.34 2.17 1b4vA1 GLU 361 HG3 0.21 -0.00 -0.03 -0.04 2.34 2.47 1b4vA1 ILE 362 H 0.18 0.50 0.36 -0.55 8.25 8.74 1b4vA1 ILE 362 HA 0.21 0.14 0.75 -0.75 4.18 4.53 1b4vA1 ILE 362 HB 0.14 -0.04 0.21 -0.04 1.89 2.17 1b4vA1 ILE 362 HG12 0.38 0.03 -0.07 -0.04 1.49 1.78 1b4vA1 ILE 362 HG13 0.19 -0.05 -0.09 -0.04 1.21 1.23 1b4vA1 ILE 362 HG23 0.13 0.01 -0.07 -0.04 0.93 0.96 1b4vA1 ILE 362 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1b4vA1 ALA 363 H 0.04 0.47 0.22 -0.55 8.40 8.59 1b4vA1 ALA 363 HA 0.16 0.11 0.72 -0.75 4.34 4.58 1b4vA1 ALA 363 HB3 0.04 -0.02 -0.11 -0.04 1.41 1.28 1b4vA1 PRO 364 HA -1.00 0.04 0.47 -0.51 4.44 3.44 1b4vA1 PRO 364 HB2 -0.49 0.02 -0.21 -0.04 2.28 1.56 1b4vA1 PRO 364 HB3 -1.07 0.05 -0.01 -0.04 2.02 0.95 1b4vA1 PRO 364 HG2 -0.13 -0.05 -0.05 -0.04 2.03 1.75 1b4vA1 PRO 364 HG3 -0.05 0.08 -0.22 -0.04 2.03 1.80 1b4vA1 PRO 364 HD2 0.05 0.00 0.19 -0.04 3.68 3.88 1b4vA1 PRO 364 HD3 0.20 0.13 0.12 -0.04 3.65 4.06 1b4vA1 MET 365 H -0.46 0.20 0.10 -0.55 8.47 7.76 1b4vA1 MET 365 HA -0.19 0.22 0.79 -0.75 4.52 4.59 1b4vA1 MET 365 HB2 -0.36 0.00 0.09 -0.04 2.15 1.84 1b4vA1 MET 365 HB3 -0.33 -0.08 0.02 -0.04 2.03 1.59 1b4vA1 MET 365 HG2 -0.17 0.10 -0.19 -0.04 2.63 2.33 1b4vA1 MET 365 HG3 -0.24 0.05 -0.30 -0.04 2.56 2.02 1b4vA1 MET 365 HE3 -0.07 -0.03 -0.09 -0.04 2.10 1.88 1b4vA1 PRO 366 HA -0.11 0.16 0.56 -0.51 4.44 4.55 1b4vA1 PRO 366 HB2 -0.03 0.06 -0.00 -0.04 2.28 2.27 1b4vA1 PRO 366 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.90 1b4vA1 PRO 366 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.97 1b4vA1 PRO 366 HG3 -0.04 0.02 -0.01 -0.04 2.03 1.96 1b4vA1 PRO 366 HD2 -0.09 0.09 0.14 -0.04 3.68 3.77 1b4vA1 PRO 366 HD3 -0.11 0.21 0.00 -0.04 3.65 3.72 1b4vA1 ALA 367 H -0.24 0.04 -0.32 -0.55 8.40 7.34 1b4vA1 ALA 367 HA -0.05 0.05 0.23 -0.75 4.34 3.82 1b4vA1 ALA 367 HB3 -0.55 0.01 0.03 -0.04 1.41 0.85 1b4vA1 GLY 368 H -0.23 0.13 -0.19 -0.55 8.43 7.59 1b4vA1 GLY 368 HA2 -0.17 0.18 0.38 -0.51 4.01 3.90 1b4vA1 GLY 368 HA3 -0.10 0.15 0.68 -0.51 4.01 4.24 1b4vA1 LEU 369 H -0.29 0.15 -0.14 -0.55 8.37 7.54 1b4vA1 LEU 369 HA -0.26 0.08 0.62 -0.75 4.35 4.04 1b4vA1 LEU 369 HB2 -0.13 -0.01 0.04 -0.04 1.64 1.49 1b4vA1 LEU 369 HB3 -0.11 0.11 -0.05 -0.04 1.64 1.54 1b4vA1 LEU 369 HG -0.12 0.02 -0.28 -0.04 1.64 1.21 1b4vA1 LEU 369 HD13 -0.11 -0.02 -0.28 -0.04 0.93 0.48 1b4vA1 LEU 369 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1b4vA1 GLU 370 H -0.32 0.15 0.08 -0.55 8.60 7.96 1b4vA1 GLU 370 HA -0.57 0.02 0.39 -0.75 4.29 3.38 1b4vA1 GLU 370 HB2 -0.56 -0.01 0.07 -0.04 2.09 1.54 1b4vA1 GLU 370 HB3 -0.71 0.08 0.10 -0.04 1.99 1.42 1b4vA1 GLU 370 HG2 -1.55 0.11 -0.01 -0.04 2.34 0.85 1b4vA1 GLU 370 HG3 -2.82 0.06 -0.22 -0.04 2.34 -0.68 1b4vA1 THR 371 H -0.55 -0.02 0.26 -0.55 8.28 7.43 1b4vA1 THR 371 HA 0.05 0.28 0.90 -0.75 4.39 4.87 1b4vA1 THR 371 HB -0.33 0.02 0.10 -0.04 4.32 4.06 1b4vA1 THR 371 HG23 -1.15 0.08 -0.17 -0.04 1.22 -0.06 1b4vA1 TRP 372 H -0.54 -0.12 0.17 -0.55 7.97 6.93 1b4vA1 TRP 372 HA -0.12 -0.06 0.33 -0.75 4.62 4.03 1b4vA1 TRP 372 HB2 -0.07 0.20 -0.10 -0.04 3.23 3.22 1b4vA1 TRP 372 HB3 -0.11 0.07 0.12 -0.04 3.23 3.27 1b4vA1 TRP 372 HD1 -0.12 0.19 -0.39 -0.04 7.22 6.86 1b4vA1 TRP 372 HE1 -0.04 0.30 0.02 -0.04 10.20 10.45 1b4vA1 TRP 372 HE3 -0.03 0.08 -0.47 -0.04 7.59 7.13 1b4vA1 TRP 372 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.40 1b4vA1 TRP 372 HZ3 -0.00 0.08 -0.11 -0.04 7.13 7.05 1b4vA1 TRP 372 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.09 1b4vA1 VAL 373 H -0.14 -0.08 -0.46 -0.55 8.24 7.01 1b4vA1 VAL 373 HA -0.01 0.29 0.83 -0.75 4.13 4.48 1b4vA1 VAL 373 HB -0.23 -0.07 0.01 -0.04 2.12 1.78 1b4vA1 VAL 373 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.65 1b4vA1 VAL 373 HG23 0.15 0.05 -0.09 -0.04 0.95 1.02 1b4vA1 SER 374 H -0.06 0.65 0.36 -0.55 8.46 8.86 1b4vA1 SER 374 HA -0.17 0.15 0.84 -0.75 4.49 4.55 1b4vA1 SER 374 HB2 0.01 0.00 0.17 -0.04 3.95 4.09 1b4vA1 SER 374 HB3 -0.30 0.00 0.01 -0.04 3.93 3.60 1b4vA1 LEU 375 H -0.29 0.32 0.14 -0.55 8.37 8.00 1b4vA1 LEU 375 HA -0.21 0.18 1.05 -0.75 4.35 4.62 1b4vA1 LEU 375 HB2 -0.14 -0.06 -0.08 -0.04 1.64 1.32 1b4vA1 LEU 375 HB3 -0.14 0.21 -0.00 -0.04 1.64 1.67 1b4vA1 LEU 375 HG -0.02 -0.03 -0.13 -0.04 1.64 1.41 1b4vA1 LEU 375 HD13 0.03 0.03 -0.01 -0.04 0.93 0.93 1b4vA1 LEU 375 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.74 1b4vA1 TYR 376 H -0.01 0.61 0.42 -0.55 8.29 8.76 1b4vA1 TYR 376 HA 0.08 0.24 1.11 -0.75 4.56 5.24 1b4vA1 TYR 376 HB2 -0.31 -0.06 0.01 -0.04 3.06 2.66 1b4vA1 TYR 376 HB3 0.16 -0.01 -0.09 -0.04 2.98 3.00 1b4vA1 TYR 376 HD2 -0.10 0.03 -0.21 -0.04 7.15 6.83 1b4vA1 TYR 376 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.72 1b4vA1 LEU 377 H 0.24 0.53 0.26 -0.55 8.37 8.86 1b4vA1 LEU 377 HA 0.17 0.20 1.07 -0.75 4.35 5.04 1b4vA1 LEU 377 HB2 0.15 0.00 0.06 -0.04 1.64 1.81 1b4vA1 LEU 377 HB3 0.20 -0.08 0.24 -0.04 1.64 1.96 1b4vA1 LEU 377 HG 0.17 0.03 0.02 -0.04 1.64 1.82 1b4vA1 LEU 377 HD13 0.13 -0.03 -0.01 -0.04 0.93 0.99 1b4vA1 LEU 377 HD23 0.08 0.02 -0.17 -0.04 0.89 0.79 1b4vA1 ALA 378 H 0.21 0.69 0.31 -0.55 8.40 9.07 1b4vA1 ALA 378 HA 0.28 0.08 0.85 -0.75 4.34 4.79 1b4vA1 ALA 378 HB3 0.31 0.01 0.02 -0.04 1.41 1.71 1b4vA1 ILE 379 H 0.28 0.50 0.28 -0.55 8.25 8.76 1b4vA1 ILE 379 HA 0.16 0.22 0.75 -0.75 4.18 4.56 1b4vA1 ILE 379 HB 0.23 0.04 0.17 -0.04 1.89 2.29 1b4vA1 ILE 379 HG12 0.21 0.05 -0.09 -0.04 1.49 1.62 1b4vA1 ILE 379 HG13 0.24 0.03 -0.20 -0.04 1.21 1.24 1b4vA1 ILE 379 HG23 0.03 0.05 -0.18 -0.04 0.93 0.78 1b4vA1 ILE 379 HD13 0.12 -0.03 -0.27 -0.04 0.88 0.66 1b4vA1 THR 380 H 0.18 0.30 0.19 -0.55 8.28 8.40 1b4vA1 THR 380 HA 0.27 0.31 0.94 -0.75 4.39 5.16 1b4vA1 THR 380 HB 0.03 0.02 0.09 -0.04 4.32 4.42 1b4vA1 THR 380 HG23 0.11 0.06 -0.17 -0.04 1.22 1.18 1b4vA1 LYS 381 H -0.11 0.38 0.05 -0.55 8.42 8.19 1b4vA1 LYS 381 HA 0.20 0.10 0.78 -0.75 4.32 4.65 1b4vA1 LYS 381 HB2 -0.58 -0.07 -0.08 -0.04 1.87 1.10 1b4vA1 LYS 381 HB3 -0.28 0.07 0.14 -0.04 1.79 1.67 1b4vA1 LYS 381 HG2 0.04 -0.01 -0.26 -0.04 1.46 1.19 1b4vA1 LYS 381 HG3 0.24 -0.01 -0.11 -0.04 1.46 1.53 1b4vA1 LYS 381 HD2 -0.13 -0.07 -0.15 -0.04 1.69 1.30 1b4vA1 LYS 381 HD3 -0.15 -0.02 -0.30 -0.04 1.68 1.17 1b4vA1 LYS 381 HE2 0.08 -0.05 -0.11 -0.04 2.99 2.88 1b4vA1 LYS 381 HE3 0.32 -0.02 -0.09 -0.04 2.99 3.15 1b4vA1 ASN 382 H 0.10 0.27 -0.01 -0.55 8.53 8.35 1b4vA1 ASN 382 HA 0.04 0.18 0.79 -0.75 4.76 5.02 1b4vA1 ASN 382 HB2 0.07 -0.03 -0.15 -0.04 2.88 2.73 1b4vA1 ASN 382 HB3 0.11 -0.00 0.11 -0.04 2.79 2.97 1b4vA1 ASN 382 HD21 0.16 0.66 0.34 -0.04 7.03 8.15 1b4vA1 ASN 382 HD22 0.20 -0.08 0.09 -0.04 7.74 7.91 1b4vA1 PRO 383 HA 0.06 0.14 0.42 -0.51 4.44 4.55 1b4vA1 PRO 383 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 1b4vA1 PRO 383 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 1b4vA1 PRO 383 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1b4vA1 PRO 383 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1b4vA1 PRO 383 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 1b4vA1 PRO 383 HD3 0.02 0.20 0.11 -0.04 3.65 3.93 1b4vA1 GLN 384 H 0.08 -0.01 -0.26 -0.55 8.47 7.73 1b4vA1 GLN 384 HA 0.03 -0.00 0.46 -0.75 4.36 4.09 1b4vA1 GLN 384 HB2 0.11 0.06 0.16 -0.04 2.15 2.44 1b4vA1 GLN 384 HB3 -0.21 -0.03 0.08 -0.04 2.02 1.82 1b4vA1 GLN 384 HG2 -0.02 -0.09 0.11 -0.04 2.40 2.35 1b4vA1 GLN 384 HG3 -0.12 0.08 0.20 -0.04 2.39 2.51 1b4vA1 GLN 384 HE21 -0.05 0.00 0.02 -0.04 6.97 6.89 1b4vA1 GLN 384 HE22 -0.04 -0.02 0.02 -0.04 7.69 7.61 1b4vA1 ARG 385 H 0.10 0.14 0.29 -0.55 8.46 8.44 1b4vA1 ARG 385 HA 0.40 0.34 0.94 -0.75 4.34 5.27 1b4vA1 ARG 385 HB2 0.12 -0.08 0.11 -0.04 1.90 2.01 1b4vA1 ARG 385 HB3 0.17 -0.11 0.08 -0.04 1.80 1.90 1b4vA1 ARG 385 HG2 0.10 0.23 -0.34 -0.04 1.67 1.62 1b4vA1 ARG 385 HG3 0.07 -0.08 -0.06 -0.04 1.67 1.56 1b4vA1 ARG 385 HD2 0.06 -0.09 -0.57 -0.04 3.22 2.57 1b4vA1 ARG 385 HD3 0.09 0.17 -0.10 -0.04 3.22 3.34 1b4vA1 GLY 386 H 0.52 0.69 0.34 -0.55 8.43 9.44 1b4vA1 GLY 386 HA2 0.25 0.25 1.01 -0.51 4.01 5.01 1b4vA1 GLY 386 HA3 0.51 -0.04 0.29 -0.51 4.01 4.26 1b4vA1 THR 387 H -0.01 0.41 0.27 -0.55 8.28 8.40 1b4vA1 THR 387 HA 0.05 0.29 1.07 -0.75 4.39 5.04 1b4vA1 THR 387 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 1b4vA1 THR 387 HG23 0.06 0.03 -0.29 -0.04 1.22 0.98 1b4vA1 PHE 388 H 0.16 0.77 0.28 -0.55 8.34 8.99 1b4vA1 PHE 388 HA -0.13 0.17 0.73 -0.75 4.62 4.63 1b4vA1 PHE 388 HB2 -0.03 0.04 0.23 -0.04 3.15 3.35 1b4vA1 PHE 388 HB3 -0.05 -0.04 -0.10 -0.04 3.06 2.83 1b4vA1 PHE 388 HD2 -0.15 0.07 -0.23 -0.04 7.28 6.93 1b4vA1 PHE 388 HE2 -0.56 0.01 -0.21 -0.04 7.38 6.59 1b4vA1 PHE 388 HZ -0.79 -0.07 -0.20 -0.04 7.32 6.22 1b4vA1 VAL 389 H 0.06 0.76 0.38 -0.55 8.24 8.89 1b4vA1 VAL 389 HA 0.11 0.19 0.92 -0.75 4.13 4.59 1b4vA1 VAL 389 HB 0.03 0.00 0.11 -0.04 2.12 2.22 1b4vA1 VAL 389 HG13 0.05 0.03 -0.07 -0.04 0.97 0.93 1b4vA1 VAL 389 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 1b4vA1 TYR 390 H 0.20 0.21 0.11 -0.55 8.29 8.26 1b4vA1 TYR 390 HA 0.04 0.06 0.54 -0.75 4.56 4.44 1b4vA1 TYR 390 HB2 0.03 -0.00 -0.14 -0.04 3.06 2.90 1b4vA1 TYR 390 HB3 0.02 0.02 0.06 -0.04 2.98 3.05 1b4vA1 TYR 390 HD2 0.02 -0.03 -0.28 -0.04 7.15 6.81 1b4vA1 TYR 390 HE2 0.01 0.05 -0.25 -0.04 6.85 6.62 1b4vA1 ASP 391 H -0.38 0.72 0.23 -0.55 8.40 8.42 1b4vA1 ASP 391 HA -0.20 0.15 0.89 -0.75 4.63 4.72 1b4vA1 ASP 391 HB2 -0.09 0.07 0.07 -0.04 2.71 2.72 1b4vA1 ASP 391 HB3 -0.16 0.10 0.26 -0.04 2.70 2.85 1b4vA1 ALA 392 H -0.24 0.28 0.05 -0.55 8.40 7.94 1b4vA1 ALA 392 HA -0.37 0.10 0.36 -0.75 4.34 3.67 1b4vA1 ALA 392 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 1b4vA1 ALA 393 H -0.12 0.01 -0.22 -0.55 8.40 7.53 1b4vA1 ALA 393 HA -0.03 0.13 0.40 -0.75 4.34 4.09 1b4vA1 ALA 393 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 1b4vA1 THR 394 H -0.10 0.03 -0.15 -0.55 8.28 7.51 1b4vA1 THR 394 HA -0.03 0.26 0.80 -0.75 4.39 4.67 1b4vA1 THR 394 HB -0.02 0.04 0.08 -0.04 4.32 4.38 1b4vA1 THR 394 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.07 1b4vA1 ASP 395 H -0.16 0.18 -0.31 -0.55 8.40 7.57 1b4vA1 ASP 395 HA -0.03 0.00 0.24 -0.75 4.63 4.09 1b4vA1 ASP 395 HB2 0.06 0.04 -0.11 -0.04 2.71 2.66 1b4vA1 ASP 395 HB3 0.04 0.16 0.08 -0.04 2.70 2.94 1b4vA1 ARG 396 H -0.18 0.25 -0.02 -0.55 8.46 7.95 1b4vA1 ARG 396 HA 0.09 0.18 0.82 -0.75 4.34 4.68 1b4vA1 ARG 396 HB2 -0.00 -0.10 -0.12 -0.04 1.90 1.64 1b4vA1 ARG 396 HB3 0.06 0.07 -0.12 -0.04 1.80 1.78 1b4vA1 ARG 396 HG2 0.02 0.23 -0.41 -0.04 1.67 1.47 1b4vA1 ARG 396 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.53 1b4vA1 ARG 396 HD2 0.06 -0.06 0.03 -0.04 3.22 3.21 1b4vA1 ARG 396 HD3 0.06 0.05 0.15 -0.04 3.22 3.44 1b4vA1 ALA 397 H 0.12 0.16 0.09 -0.55 8.40 8.23 1b4vA1 ALA 397 HA 0.17 0.10 0.51 -0.75 4.34 4.37 1b4vA1 ALA 397 HB3 0.10 0.00 -0.03 -0.04 1.41 1.44 1b4vA1 LYS 398 H 0.10 0.93 0.33 -0.55 8.42 9.22 1b4vA1 LYS 398 HA 0.17 0.13 0.90 -0.75 4.32 4.77 1b4vA1 LYS 398 HB2 0.03 0.07 0.14 -0.04 1.87 2.06 1b4vA1 LYS 398 HB3 0.04 -0.03 0.00 -0.04 1.79 1.76 1b4vA1 LYS 398 HG2 0.08 0.02 -0.05 -0.04 1.46 1.47 1b4vA1 LYS 398 HG3 0.03 0.06 -0.23 -0.04 1.46 1.29 1b4vA1 LYS 398 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1b4vA1 LYS 398 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1b4vA1 LYS 398 HE2 0.02 0.03 -0.02 -0.04 2.99 2.99 1b4vA1 LYS 398 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1b4vA1 LEU 399 H -0.27 0.14 0.10 -0.55 8.37 7.80 1b4vA1 LEU 399 HA -0.74 0.19 0.67 -0.75 4.35 3.72 1b4vA1 LEU 399 HB2 -1.65 0.02 -0.06 -0.04 1.64 -0.09 1b4vA1 LEU 399 HB3 -1.02 -0.07 0.12 -0.04 1.64 0.63 1b4vA1 LEU 399 HG -0.58 -0.04 -0.41 -0.04 1.64 0.57 1b4vA1 LEU 399 HD13 -1.59 0.02 -0.33 -0.04 0.93 -1.01 1b4vA1 LEU 399 HD23 -1.68 -0.00 -0.20 -0.04 0.89 -1.04 1b4vA1 ASN 400 H -0.23 0.88 0.28 -0.55 8.53 8.91 1b4vA1 ASN 400 HA -0.04 0.07 0.68 -0.75 4.76 4.72 1b4vA1 ASN 400 HB2 -0.04 0.04 0.35 -0.04 2.88 3.19 1b4vA1 ASN 400 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.84 1b4vA1 ASN 400 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.99 1b4vA1 ASN 400 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1b4vA1 TRP 401 H 0.07 0.42 0.06 -0.55 7.97 7.98 1b4vA1 TRP 401 HA -0.02 0.14 0.59 -0.75 4.62 4.57 1b4vA1 TRP 401 HB2 -0.11 0.00 -0.24 -0.04 3.23 2.84 1b4vA1 TRP 401 HB3 -0.14 -0.05 -0.16 -0.04 3.23 2.84 1b4vA1 TRP 401 HD1 0.05 -0.01 -0.54 -0.04 7.22 6.68 1b4vA1 TRP 401 HE1 0.08 0.08 -0.15 -0.04 10.20 10.17 1b4vA1 TRP 401 HE3 0.22 -0.03 -0.18 -0.04 7.59 7.56 1b4vA1 TRP 401 HZ2 0.04 -0.00 -0.24 -0.04 7.44 7.20 1b4vA1 TRP 401 HZ3 0.08 0.13 -0.39 -0.04 7.13 6.91 1b4vA1 TRP 401 HH2 0.01 0.09 -0.09 -0.04 7.19 7.16 1b4vA1 THR 402 H -0.65 0.20 0.10 -0.55 8.28 7.39 1b4vA1 THR 402 HA -0.06 0.22 0.96 -0.75 4.39 4.75 1b4vA1 THR 402 HB -0.12 -0.05 0.09 -0.04 4.32 4.20 1b4vA1 THR 402 HG23 -0.08 0.03 -0.09 -0.04 1.22 1.04 1b4vA1 ARG 403 H -0.00 0.20 0.18 -0.55 8.46 8.28 1b4vA1 ARG 403 HA 0.16 0.22 0.44 -0.75 4.34 4.40 1b4vA1 ARG 403 HB2 0.08 0.06 0.20 -0.04 1.90 2.20 1b4vA1 ARG 403 HB3 0.03 -0.03 0.11 -0.04 1.80 1.86 1b4vA1 ARG 403 HG2 0.07 -0.03 -0.07 -0.04 1.67 1.60 1b4vA1 ARG 403 HG3 0.13 0.12 0.03 -0.04 1.67 1.92 1b4vA1 ARG 403 HD2 0.06 -0.00 0.01 -0.04 3.22 3.24 1b4vA1 ARG 403 HD3 0.08 -0.04 -0.03 -0.04 3.22 3.19 1b4vA1 ASP 404 H -0.10 0.09 -0.18 -0.55 8.40 7.66 1b4vA1 ASP 404 HA -0.05 0.10 0.43 -0.75 4.63 4.36 1b4vA1 ASP 404 HB2 -0.07 0.04 0.10 -0.04 2.71 2.74 1b4vA1 ASP 404 HB3 -0.06 0.02 0.09 -0.04 2.70 2.72 1b4vA1 GLN 405 H -0.39 0.45 -0.43 -0.55 8.47 7.55 1b4vA1 GLN 405 HA -0.30 0.06 0.52 -0.75 4.36 3.89 1b4vA1 GLN 405 HB2 -1.70 0.27 0.11 -0.04 2.15 0.79 1b4vA1 GLN 405 HB3 -1.34 -0.01 0.06 -0.04 2.02 0.69 1b4vA1 GLN 405 HG2 -0.41 0.02 0.06 -0.04 2.40 2.02 1b4vA1 GLN 405 HG3 -0.53 -0.11 0.06 -0.04 2.39 1.76 1b4vA1 GLN 405 HE21 -0.16 0.44 0.09 -0.04 6.97 7.29 1b4vA1 GLN 405 HE22 -0.30 -0.10 0.08 -0.04 7.69 7.33 1b4vA1 ASN 406 H -0.01 0.52 -0.35 -0.55 8.53 8.14 1b4vA1 ASN 406 HA 0.23 0.12 0.82 -0.75 4.76 5.18 1b4vA1 ASN 406 HB2 0.27 0.21 0.21 -0.04 2.88 3.53 1b4vA1 ASN 406 HB3 0.14 -0.10 0.15 -0.04 2.79 2.95 1b4vA1 ASN 406 HD21 0.09 -0.05 0.01 -0.04 7.03 7.04 1b4vA1 ASN 406 HD22 0.27 0.51 0.15 -0.04 7.74 8.63 1b4vA1 ALA 407 H -0.03 0.45 -0.29 -0.55 8.40 7.99 1b4vA1 ALA 407 HA -0.02 -0.00 0.38 -0.75 4.34 3.94 1b4vA1 ALA 407 HB3 -0.04 0.01 0.13 -0.04 1.41 1.48 1b4vA1 PRO 408 HA -0.03 0.07 0.46 -0.51 4.44 4.43 1b4vA1 PRO 408 HB2 0.02 -0.00 0.06 -0.04 2.28 2.32 1b4vA1 PRO 408 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1b4vA1 PRO 408 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1b4vA1 PRO 408 HG3 -0.02 0.04 0.06 -0.04 2.03 2.06 1b4vA1 PRO 408 HD2 0.01 0.24 -0.14 -0.04 3.68 3.75 1b4vA1 PRO 408 HD3 -0.03 0.12 0.08 -0.04 3.65 3.77 1b4vA1 ALA 409 H 0.04 0.18 -0.36 -0.55 8.40 7.71 1b4vA1 ALA 409 HA 0.03 0.04 0.34 -0.75 4.34 4.00 1b4vA1 ALA 409 HB3 0.07 0.06 0.02 -0.04 1.41 1.51 1b4vA1 VAL 410 H -0.02 0.60 -0.04 -0.55 8.24 8.23 1b4vA1 VAL 410 HA -0.16 0.00 0.36 -0.75 4.13 3.58 1b4vA1 VAL 410 HB -0.11 0.10 0.13 -0.04 2.12 2.20 1b4vA1 VAL 410 HG13 -0.46 -0.02 -0.13 -0.04 0.97 0.32 1b4vA1 VAL 410 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 1b4vA1 ASN 411 H -0.09 0.64 -0.13 -0.55 8.53 8.40 1b4vA1 ASN 411 HA -0.14 -0.02 0.37 -0.75 4.76 4.22 1b4vA1 ASN 411 HB2 -0.06 0.12 0.17 -0.04 2.88 3.07 1b4vA1 ASN 411 HB3 -0.06 -0.04 0.01 -0.04 2.79 2.66 1b4vA1 ASN 411 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 1b4vA1 ASN 411 HD22 -0.04 -0.02 -0.04 -0.04 7.74 7.60 1b4vA1 ALA 412 H -0.05 0.52 -0.18 -0.55 8.40 8.14 1b4vA1 ALA 412 HA -0.05 0.00 0.46 -0.75 4.34 4.00 1b4vA1 ALA 412 HB3 -0.05 0.06 0.09 -0.04 1.41 1.48 1b4vA1 ALA 413 H -0.00 0.56 -0.10 -0.55 8.40 8.31 1b4vA1 ALA 413 HA 0.19 -0.00 0.34 -0.75 4.34 4.11 1b4vA1 ALA 413 HB3 0.21 0.01 0.03 -0.04 1.41 1.62 1b4vA1 LYS 414 H -0.18 0.72 -0.17 -0.55 8.42 8.24 1b4vA1 LYS 414 HA 0.39 -0.04 0.34 -0.75 4.32 4.26 1b4vA1 LYS 414 HB2 -0.84 0.02 0.06 -0.04 1.87 1.07 1b4vA1 LYS 414 HB3 -0.17 0.10 0.10 -0.04 1.79 1.77 1b4vA1 LYS 414 HG2 0.14 0.00 -0.19 -0.04 1.46 1.37 1b4vA1 LYS 414 HG3 0.30 -0.06 -0.00 -0.04 1.46 1.66 1b4vA1 LYS 414 HD2 -0.18 -0.03 -0.04 -0.04 1.69 1.40 1b4vA1 LYS 414 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.57 1b4vA1 LYS 414 HE2 0.28 -0.03 -0.02 -0.04 2.99 3.17 1b4vA1 LYS 414 HE3 0.13 -0.01 -0.02 -0.04 2.99 3.05 1b4vA1 ALA 415 H -0.00 0.60 -0.13 -0.55 8.40 8.32 1b4vA1 ALA 415 HA 0.04 -0.02 0.42 -0.75 4.34 4.02 1b4vA1 ALA 415 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1b4vA1 LEU 416 H -0.00 0.47 -0.25 -0.55 8.37 8.04 1b4vA1 LEU 416 HA -0.13 0.06 0.43 -0.75 4.35 3.96 1b4vA1 LEU 416 HB2 -0.16 0.10 0.10 -0.04 1.64 1.64 1b4vA1 LEU 416 HB3 -0.32 0.06 0.14 -0.04 1.64 1.48 1b4vA1 LEU 416 HG -0.49 -0.05 -0.26 -0.04 1.64 0.80 1b4vA1 LEU 416 HD13 -0.19 0.01 -0.00 -0.04 0.93 0.71 1b4vA1 LEU 416 HD23 -0.85 -0.02 -0.12 -0.04 0.89 -0.14 1b4vA1 PHE 417 H 0.13 0.58 0.02 -0.55 8.34 8.52 1b4vA1 PHE 417 HA -0.04 0.01 0.45 -0.75 4.62 4.29 1b4vA1 PHE 417 HB2 0.40 0.10 0.05 -0.04 3.15 3.66 1b4vA1 PHE 417 HB3 0.14 -0.05 -0.00 -0.04 3.06 3.11 1b4vA1 PHE 417 HD2 -0.08 0.15 -0.03 -0.04 7.28 7.28 1b4vA1 PHE 417 HE2 -0.74 -0.02 -0.11 -0.04 7.38 6.47 1b4vA1 PHE 417 HZ -0.22 -0.05 -0.15 -0.04 7.32 6.86 1b4vA1 ASP 418 H 0.20 0.56 -0.41 -0.55 8.40 8.20 1b4vA1 ASP 418 HA 0.09 -0.02 0.42 -0.75 4.63 4.38 1b4vA1 ASP 418 HB2 0.11 0.18 0.15 -0.04 2.71 3.11 1b4vA1 ASP 418 HB3 0.09 -0.06 -0.01 -0.04 2.70 2.68 1b4vA1 ARG 419 H 0.00 0.45 -0.22 -0.55 8.46 8.14 1b4vA1 ARG 419 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1b4vA1 ARG 419 HB2 -0.07 0.25 0.22 -0.04 1.90 2.26 1b4vA1 ARG 419 HB3 -0.04 0.01 0.07 -0.04 1.80 1.79 1b4vA1 ARG 419 HG2 -0.02 -0.08 0.08 -0.04 1.67 1.61 1b4vA1 ARG 419 HG3 -0.02 0.20 0.18 -0.04 1.67 1.98 1b4vA1 ARG 419 HD2 -0.04 -0.09 0.01 -0.04 3.22 3.06 1b4vA1 ARG 419 HD3 -0.08 -0.00 0.08 -0.04 3.22 3.18 1b4vA1 ILE 420 H -0.05 0.25 -0.23 -0.55 8.25 7.68 1b4vA1 ILE 420 HA -0.03 0.10 0.46 -0.75 4.18 3.96 1b4vA1 ILE 420 HB 0.01 0.05 0.07 -0.04 1.89 1.98 1b4vA1 ILE 420 HG12 -0.09 0.04 -0.02 -0.04 1.49 1.37 1b4vA1 ILE 420 HG13 -0.18 0.14 0.00 -0.04 1.21 1.13 1b4vA1 ILE 420 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 1b4vA1 ILE 420 HD13 -0.23 -0.03 -0.10 -0.04 0.88 0.48 1b4vA1 ASN 421 H -0.04 0.60 -0.12 -0.55 8.53 8.42 1b4vA1 ASN 421 HA -0.08 -0.07 0.31 -0.75 4.76 4.17 1b4vA1 ASN 421 HB2 -0.12 0.05 0.19 -0.04 2.88 2.96 1b4vA1 ASN 421 HB3 -0.11 0.14 0.04 -0.04 2.79 2.81 1b4vA1 ASN 421 HD21 -1.66 -0.11 -0.19 -0.04 7.03 5.03 1b4vA1 ASN 421 HD22 -0.76 -0.01 -0.06 -0.04 7.74 6.87 1b4vA1 LYS 422 H -0.01 0.60 -0.19 -0.55 8.42 8.27 1b4vA1 LYS 422 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 1b4vA1 LYS 422 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 1b4vA1 LYS 422 HB3 0.01 0.11 0.16 -0.04 1.79 2.03 1b4vA1 LYS 422 HG2 0.02 0.03 -0.18 -0.04 1.46 1.28 1b4vA1 LYS 422 HG3 0.02 -0.06 0.05 -0.04 1.46 1.43 1b4vA1 LYS 422 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1b4vA1 LYS 422 HD3 0.01 0.04 -0.00 -0.04 1.68 1.68 1b4vA1 LYS 422 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1b4vA1 LYS 422 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1b4vA1 ALA 423 H 0.00 0.48 -0.17 -0.55 8.40 8.17 1b4vA1 ALA 423 HA 0.02 0.02 0.45 -0.75 4.34 4.08 1b4vA1 ALA 423 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1b4vA1 ASN 424 H 0.03 0.28 -0.39 -0.55 8.53 7.90 1b4vA1 ASN 424 HA 0.14 0.19 0.94 -0.75 4.76 5.28 1b4vA1 ASN 424 HB2 0.01 0.05 0.03 -0.04 2.88 2.93 1b4vA1 ASN 424 HB3 0.11 -0.11 0.07 -0.04 2.79 2.82 1b4vA1 ASN 424 HD21 0.03 0.40 0.11 -0.04 7.03 7.53 1b4vA1 ASN 424 HD22 0.01 0.33 0.03 -0.04 7.74 8.07 1b4vA1 GLY 425 H 0.05 0.41 -0.01 -0.55 8.43 8.33 1b4vA1 GLY 425 HA2 0.06 0.01 0.36 -0.51 4.01 3.93 1b4vA1 GLY 425 HA3 0.14 -0.02 0.46 -0.51 4.01 4.09 1b4vA1 THR 426 H -0.04 0.23 -0.01 -0.55 8.28 7.91 1b4vA1 THR 426 HA -0.12 0.17 0.87 -0.75 4.39 4.55 1b4vA1 THR 426 HB -0.21 0.17 0.14 -0.04 4.32 4.39 1b4vA1 THR 426 HG23 -0.56 -0.01 -0.13 -0.04 1.22 0.49 1b4vA1 ILE 427 H -0.10 0.25 0.22 -0.55 8.25 8.07 1b4vA1 ILE 427 HA -0.12 0.19 0.92 -0.75 4.18 4.42 1b4vA1 ILE 427 HB 0.14 -0.04 0.14 -0.04 1.89 2.10 1b4vA1 ILE 427 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.47 1b4vA1 ILE 427 HG13 0.04 0.05 -0.15 -0.04 1.21 1.11 1b4vA1 ILE 427 HG23 0.04 0.01 -0.18 -0.04 0.93 0.75 1b4vA1 ILE 427 HD13 0.09 -0.01 -0.02 -0.04 0.88 0.90 1b4vA1 TYR 428 H 0.02 0.10 0.16 -0.55 8.29 8.02 1b4vA1 TYR 428 HA -0.16 0.15 0.82 -0.75 4.56 4.62 1b4vA1 TYR 428 HB2 -0.72 -0.07 0.04 -0.04 3.06 2.28 1b4vA1 TYR 428 HB3 -0.60 0.16 0.19 -0.04 2.98 2.68 1b4vA1 TYR 428 HD2 -0.11 0.09 0.04 -0.04 7.15 7.12 1b4vA1 TYR 428 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.82 1b4vA1 ARG 429 H -0.08 0.52 0.24 -0.55 8.46 8.59 1b4vA1 ARG 429 HA 0.01 0.13 0.70 -0.75 4.34 4.44 1b4vA1 ARG 429 HB2 -0.10 0.02 0.05 -0.04 1.90 1.83 1b4vA1 ARG 429 HB3 -0.06 -0.17 0.01 -0.04 1.80 1.55 1b4vA1 ARG 429 HG2 -0.00 0.01 -0.32 -0.04 1.67 1.31 1b4vA1 ARG 429 HG3 0.03 0.02 -0.15 -0.04 1.67 1.53 1b4vA1 ARG 429 HD2 0.05 0.05 -0.02 -0.04 3.22 3.26 1b4vA1 ARG 429 HD3 0.08 0.08 -0.07 -0.04 3.22 3.27 1b4vA1 TYR 430 H 0.14 0.17 0.07 -0.55 8.29 8.12 1b4vA1 TYR 430 HA -0.02 0.30 0.60 -0.75 4.56 4.69 1b4vA1 TYR 430 HB2 0.01 0.02 -0.05 -0.04 3.06 3.00 1b4vA1 TYR 430 HB3 0.02 -0.04 -0.06 -0.04 2.98 2.86 1b4vA1 TYR 430 HD2 0.04 0.10 -0.15 -0.04 7.15 7.11 1b4vA1 TYR 430 HE2 0.10 0.01 -0.02 -0.04 6.85 6.89 1b4vA1 ASP 431 H -0.04 0.04 -0.05 -0.55 8.40 7.81 1b4vA1 ASP 431 HA -0.01 0.33 1.06 -0.75 4.63 5.25 1b4vA1 ASP 431 HB2 -0.06 0.05 0.15 -0.04 2.71 2.81 1b4vA1 ASP 431 HB3 0.00 0.05 -0.07 -0.04 2.70 2.65 1b4vA1 LEU 432 H -0.31 0.15 -0.09 -0.55 8.37 7.58 1b4vA1 LEU 432 HA -0.24 0.16 0.55 -0.75 4.35 4.07 1b4vA1 LEU 432 HB2 -1.22 0.04 -0.02 -0.04 1.64 0.40 1b4vA1 LEU 432 HB3 -0.45 0.06 0.07 -0.04 1.64 1.28 1b4vA1 LEU 432 HG -0.24 -0.08 -0.04 -0.04 1.64 1.24 1b4vA1 LEU 432 HD13 -0.09 0.07 -0.02 -0.04 0.93 0.85 1b4vA1 LEU 432 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 1b4vA1 PHE 433 H -0.25 0.14 -0.20 -0.55 8.34 7.48 1b4vA1 PHE 433 HA -0.04 0.16 0.82 -0.75 4.62 4.81 1b4vA1 PHE 433 HB2 -0.02 0.05 -0.12 -0.04 3.15 3.02 1b4vA1 PHE 433 HB3 -0.03 -0.01 0.04 -0.04 3.06 3.03 1b4vA1 PHE 433 HD2 -0.06 0.07 -0.25 -0.04 7.28 7.00 1b4vA1 PHE 433 HE2 -0.15 0.15 -0.25 -0.04 7.38 7.09 1b4vA1 PHE 433 HZ -0.11 0.03 -0.34 -0.04 7.32 6.85 1b4vA1 GLY 434 H -0.03 0.26 -0.19 -0.55 8.43 7.92 1b4vA1 GLY 434 HA2 -0.14 0.12 0.23 -0.51 4.01 3.71 1b4vA1 GLY 434 HA3 -0.02 0.10 0.57 -0.51 4.01 4.15 1b4vA1 THR 435 H -0.03 0.20 0.12 -0.55 8.28 8.02 1b4vA1 THR 435 HA -0.00 0.22 0.78 -0.75 4.39 4.64 1b4vA1 THR 435 HB 0.00 0.05 0.18 -0.04 4.32 4.51 1b4vA1 THR 435 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1b4vA1 GLN 436 H 0.04 0.03 -0.26 -0.55 8.47 7.73 1b4vA1 GLN 436 HA 0.03 0.26 0.70 -0.75 4.36 4.60 1b4vA1 LEU 437 H 0.06 0.12 -0.39 -0.55 8.37 7.61 1b4vA1 LEU 437 HA 0.12 0.29 0.32 -0.75 4.35 4.33 1b4vA1 LEU 437 HB2 0.04 0.15 -0.23 -0.04 1.64 1.56 1b4vA1 LEU 437 HB3 0.03 -0.04 0.26 -0.04 1.64 1.84 1b4vA1 LEU 437 HG -0.00 -0.01 -0.00 -0.04 1.64 1.58 1b4vA1 LEU 437 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 1b4vA1 LEU 437 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 1b4vA1 LYS 438 H 0.14 -0.03 -0.26 -0.55 8.42 7.71 1b4vA1 LYS 438 HA 0.20 0.18 0.74 -0.75 4.32 4.69 1b4vA1 LYS 438 HB2 0.19 -0.11 -0.08 -0.04 1.87 1.83 1b4vA1 LYS 438 HB3 0.17 0.07 -0.11 -0.04 1.79 1.89 1b4vA1 LYS 438 HG2 0.12 0.07 -0.07 -0.04 1.46 1.54 1b4vA1 LYS 438 HG3 0.11 0.02 -0.28 -0.04 1.46 1.27 1b4vA1 LYS 438 HD2 0.08 0.03 -0.05 -0.04 1.69 1.71 1b4vA1 LYS 438 HD3 0.10 -0.07 -0.09 -0.04 1.68 1.57 1b4vA1 LYS 438 HE2 0.08 0.08 0.02 -0.04 2.99 3.13 1b4vA1 LYS 438 HE3 0.09 0.05 0.02 -0.04 2.99 3.11 1b4vA1 ALA 439 H 0.14 0.19 0.20 -0.55 8.40 8.38 1b4vA1 ALA 439 HA -0.26 0.27 0.83 -0.75 4.34 4.43 1b4vA1 ALA 439 HB3 -0.83 -0.00 0.10 -0.04 1.41 0.63 1b4vA1 PHE 440 H 0.18 0.05 -0.03 -0.55 8.34 7.98 1b4vA1 PHE 440 HA -0.04 0.42 1.09 -0.75 4.62 5.34 1b4vA1 PHE 440 HB2 -0.03 -0.06 0.07 -0.04 3.15 3.09 1b4vA1 PHE 440 HB3 -0.03 0.06 -0.08 -0.04 3.06 2.96 1b4vA1 PHE 440 HD2 -0.07 -0.04 -0.09 -0.04 7.28 7.04 1b4vA1 PHE 440 HE2 -0.18 0.02 -0.18 -0.04 7.38 6.99 1b4vA1 PHE 440 HZ -0.38 0.03 -0.06 -0.04 7.32 6.87 1b4vA1 ALA 441 H -0.41 0.77 0.28 -0.55 8.40 8.49 1b4vA1 ALA 441 HA -0.28 0.03 0.59 -0.75 4.34 3.92 1b4vA1 ALA 441 HB3 -1.04 -0.03 0.12 -0.04 1.41 0.42 1b4vA1 ASP 442 H 0.05 0.16 0.17 -0.55 8.40 8.23 1b4vA1 ASP 442 HA 0.10 0.30 1.00 -0.75 4.63 5.28 1b4vA1 ASP 442 HB2 0.11 0.02 0.18 -0.04 2.71 2.98 1b4vA1 ASP 442 HB3 0.09 0.02 -0.12 -0.04 2.70 2.64 1b4vA1 ASP 443 H 0.18 0.03 -0.04 -0.55 8.40 8.02 1b4vA1 ASP 443 HA 0.18 0.30 0.86 -0.75 4.63 5.22 1b4vA1 ASP 443 HB2 0.16 -0.00 0.06 -0.04 2.71 2.89 1b4vA1 ASP 443 HB3 0.16 0.07 -0.02 -0.04 2.70 2.88 1b4vA1 PHE 444 H 0.07 0.30 -0.02 -0.55 8.34 8.13 1b4vA1 PHE 444 HA 0.18 0.30 0.95 -0.75 4.62 5.29 1b4vA1 PHE 444 HB2 0.21 0.04 0.09 -0.04 3.15 3.45 1b4vA1 PHE 444 HB3 0.03 -0.07 -0.12 -0.04 3.06 2.86 1b4vA1 PHE 444 HD2 -0.36 -0.08 -0.20 -0.04 7.28 6.60 1b4vA1 PHE 444 HE2 -0.73 -0.03 -0.08 -0.04 7.38 6.49 1b4vA1 PHE 444 HZ -0.29 0.03 -0.23 -0.04 7.32 6.78 1b4vA1 CYS 445 H 0.36 0.47 0.30 -0.55 8.50 9.09 1b4vA1 CYS 445 HA -0.54 0.11 0.71 -0.75 4.58 4.10 1b4vA1 CYS 445 HB2 -0.07 0.15 -0.20 -0.04 2.97 2.81 1b4vA1 CYS 445 HB3 0.20 -0.03 -0.06 -0.04 2.97 3.04 1b4vA1 TYR 446 H -0.18 0.16 0.18 -0.55 8.29 7.90 1b4vA1 TYR 446 HA 0.18 0.23 0.98 -0.75 4.56 5.20 1b4vA1 TYR 446 HB2 -0.30 0.01 0.10 -0.04 3.06 2.83 1b4vA1 TYR 446 HB3 0.09 -0.02 0.09 -0.04 2.98 3.09 1b4vA1 TYR 446 HD2 0.12 0.03 -0.07 -0.04 7.15 7.19 1b4vA1 TYR 446 HE2 -0.57 0.03 -0.02 -0.04 6.85 6.24 1b4vA1 HIS 447 H -0.06 0.05 0.05 -0.55 8.41 7.91 1b4vA1 HIS 447 HA 0.09 0.18 0.95 -0.75 4.63 5.09 1b4vA1 HIS 447 HB2 -0.05 0.11 0.13 -0.04 3.26 3.41 1b4vA1 HIS 447 HB3 -0.02 -0.03 0.10 -0.04 3.20 3.20 1b4vA1 HIS 447 HD2 0.15 0.15 -0.40 -0.04 6.97 6.83 1b4vA1 HIS 447 HE1 0.08 0.06 -0.05 -0.04 7.75 7.79 1b4vA1 PRO 448 HA -0.04 0.15 0.50 -0.51 4.44 4.54 1b4vA1 PRO 448 HB2 0.60 -0.03 -0.08 -0.04 2.28 2.73 1b4vA1 PRO 448 HB3 0.57 0.07 -0.04 -0.04 2.02 2.58 1b4vA1 PRO 448 HG2 0.21 -0.18 0.14 -0.04 2.03 2.17 1b4vA1 PRO 448 HG3 0.25 0.05 0.01 -0.04 2.03 2.30 1b4vA1 PRO 448 HD2 0.22 0.19 0.07 -0.04 3.68 4.11 1b4vA1 PRO 448 HD3 0.26 0.17 -0.37 -0.04 3.65 3.67 1b4vA1 LEU 449 H -0.66 0.61 0.38 -0.55 8.37 8.15 1b4vA1 LEU 449 HA -0.02 0.10 0.90 -0.75 4.35 4.58 1b4vA1 LEU 449 HB2 -0.25 0.04 0.06 -0.04 1.64 1.45 1b4vA1 LEU 449 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.43 1b4vA1 LEU 449 HG -0.08 0.18 -0.54 -0.04 1.64 1.16 1b4vA1 LEU 449 HD13 -0.08 0.00 -0.24 -0.04 0.93 0.57 1b4vA1 LEU 449 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1b4vA1 GLY 450 H 0.06 0.27 0.29 -0.55 8.43 8.50 1b4vA1 GLY 450 HA2 0.07 0.18 0.31 -0.51 4.01 4.06 1b4vA1 GLY 450 HA3 0.07 0.34 0.99 -0.51 4.01 4.91 1b4vA1 GLY 451 H 0.19 0.38 0.03 -0.55 8.43 8.49 1b4vA1 GLY 451 HA2 0.32 0.13 0.14 -0.51 4.01 4.09 1b4vA1 GLY 451 HA3 0.26 0.13 0.82 -0.51 4.01 4.71 1b4vA1 CYS 452 H 0.09 0.54 -0.27 -0.55 8.50 8.31 1b4vA1 CYS 452 HA 0.05 0.13 0.59 -0.75 4.58 4.60 1b4vA1 CYS 452 HB2 0.02 0.00 -0.30 -0.04 2.97 2.66 1b4vA1 CYS 452 HB3 0.03 -0.13 -0.16 -0.04 2.97 2.67 1b4vA1 VAL 453 H 0.06 0.19 -0.07 -0.55 8.24 7.86 1b4vA1 VAL 453 HA 0.01 0.15 0.34 -0.75 4.13 3.87 1b4vA1 VAL 453 HB 0.02 -0.09 0.04 -0.04 2.12 2.05 1b4vA1 VAL 453 HG13 -0.02 0.08 -0.09 -0.04 0.97 0.90 1b4vA1 VAL 453 HG23 0.04 0.02 0.02 -0.04 0.95 1.00 1b4vA1 LEU 454 H -0.02 0.66 0.32 -0.55 8.37 8.78 1b4vA1 LEU 454 HA -0.01 -0.03 0.40 -0.75 4.35 3.95 1b4vA1 LEU 454 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.66 1b4vA1 LEU 454 HB3 -0.07 0.04 0.13 -0.04 1.64 1.70 1b4vA1 LEU 454 HG -0.08 0.01 -0.16 -0.04 1.64 1.37 1b4vA1 LEU 454 HD13 -0.05 -0.01 -0.22 -0.04 0.93 0.61 1b4vA1 LEU 454 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.70 1b4vA1 GLY 455 H -0.01 0.28 -0.10 -0.55 8.43 8.06 1b4vA1 GLY 455 HA2 -0.01 -0.09 0.25 -0.51 4.01 3.65 1b4vA1 GLY 455 HA3 -0.03 0.08 0.52 -0.51 4.01 4.08 1b4vA1 LYS 456 H 0.00 0.35 -0.43 -0.55 8.42 7.79 1b4vA1 LYS 456 HA 0.01 0.17 0.82 -0.75 4.32 4.56 1b4vA1 LYS 456 HB2 0.02 -0.04 0.05 -0.04 1.87 1.85 1b4vA1 LYS 456 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.66 1b4vA1 LYS 456 HG2 -0.00 0.07 -0.27 -0.04 1.46 1.22 1b4vA1 LYS 456 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1b4vA1 LYS 456 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1b4vA1 LYS 456 HD3 0.00 0.08 -0.06 -0.04 1.68 1.67 1b4vA1 LYS 456 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1b4vA1 LYS 456 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1b4vA1 ALA 457 H 0.02 0.42 0.05 -0.55 8.40 8.35 1b4vA1 ALA 457 HA 0.03 0.06 0.61 -0.75 4.34 4.29 1b4vA1 ALA 457 HB3 0.03 0.01 -0.18 -0.04 1.41 1.24 1b4vA1 THR 458 H 0.02 0.15 -0.13 -0.55 8.28 7.77 1b4vA1 THR 458 HA 0.03 0.15 0.82 -0.75 4.39 4.63 1b4vA1 THR 458 HB 0.05 -0.08 -0.48 -0.04 4.32 3.76 1b4vA1 THR 458 HG23 0.02 0.00 -0.38 -0.04 1.22 0.82 1b4vA1 ASP 459 H 0.06 0.46 0.16 -0.55 8.40 8.53 1b4vA1 ASP 459 HA 0.04 0.26 0.61 -0.75 4.63 4.78 1b4vA1 ASP 459 HB2 0.09 0.03 0.19 -0.04 2.71 2.97 1b4vA1 ASP 459 HB3 0.07 0.15 0.10 -0.04 2.70 2.98 1b4vA1 ASP 460 H 0.05 0.24 0.13 -0.55 8.40 8.27 1b4vA1 ASP 460 HA -0.11 0.12 0.34 -0.75 4.63 4.23 1b4vA1 ASP 460 HB2 -0.16 0.02 0.08 -0.04 2.71 2.60 1b4vA1 ASP 460 HB3 -0.31 0.03 0.10 -0.04 2.70 2.49 1b4vA1 TYR 461 H 0.12 -0.06 -0.57 -0.55 8.29 7.24 1b4vA1 TYR 461 HA -0.02 0.25 0.83 -0.75 4.56 4.87 1b4vA1 TYR 461 HB2 0.02 -0.05 -0.03 -0.04 3.06 2.95 1b4vA1 TYR 461 HB3 -0.02 0.08 0.15 -0.04 2.98 3.15 1b4vA1 TYR 461 HD2 -0.03 -0.04 -0.08 -0.04 7.15 6.96 1b4vA1 TYR 461 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1b4vA1 GLY 462 H 0.05 0.32 -0.13 -0.55 8.43 8.12 1b4vA1 GLY 462 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1b4vA1 GLY 462 HA3 0.08 0.30 0.59 -0.51 4.01 4.48 1b4vA1 ARG 463 H 0.16 -0.08 -0.22 -0.55 8.46 7.77 1b4vA1 ARG 463 HA 0.16 0.24 0.64 -0.75 4.34 4.62 1b4vA1 ARG 463 HB2 0.11 -0.17 0.12 -0.04 1.90 1.92 1b4vA1 ARG 463 HB3 0.08 0.19 0.05 -0.04 1.80 2.08 1b4vA1 ARG 463 HG2 0.47 0.07 -0.08 -0.04 1.67 2.09 1b4vA1 ARG 463 HG3 0.21 -0.13 -0.09 -0.04 1.67 1.63 1b4vA1 ARG 463 HD2 0.12 -0.04 -0.01 -0.04 3.22 3.24 1b4vA1 ARG 463 HD3 0.17 0.05 0.01 -0.04 3.22 3.41 1b4vA1 VAL 464 H -0.07 0.59 0.31 -0.55 8.24 8.52 1b4vA1 VAL 464 HA 0.02 -0.00 0.46 -0.75 4.13 3.86 1b4vA1 VAL 464 HB -0.05 0.01 0.01 -0.04 2.12 2.04 1b4vA1 VAL 464 HG13 0.03 0.05 -0.12 -0.04 0.97 0.90 1b4vA1 VAL 464 HG23 -0.07 -0.02 -0.15 -0.04 0.95 0.66 1b4vA1 ALA 465 H 0.04 0.50 0.37 -0.55 8.40 8.77 1b4vA1 ALA 465 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 1b4vA1 ALA 465 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 1b4vA1 GLY 466 H -0.02 0.09 0.16 -0.55 8.43 8.11 1b4vA1 GLY 466 HA2 -0.15 -0.04 0.33 -0.51 4.01 3.64 1b4vA1 GLY 466 HA3 -0.15 0.34 0.61 -0.51 4.01 4.29 1b4vA1 TYR 467 H 0.05 0.44 -0.11 -0.55 8.29 8.12 1b4vA1 TYR 467 HA 0.02 0.15 0.85 -0.75 4.56 4.82 1b4vA1 TYR 467 HB2 -0.04 -0.01 -0.15 -0.04 3.06 2.83 1b4vA1 TYR 467 HB3 0.10 0.08 -0.06 -0.04 2.98 3.06 1b4vA1 TYR 467 HD2 0.05 0.06 -0.18 -0.04 7.15 7.03 1b4vA1 TYR 467 HE2 0.02 -0.01 -0.16 -0.04 6.85 6.65 1b4vA1 LYS 468 H 0.17 0.25 0.18 -0.55 8.42 8.46 1b4vA1 LYS 468 HA 0.02 0.10 0.89 -0.75 4.32 4.58 1b4vA1 LYS 468 HB2 0.05 0.09 0.11 -0.04 1.87 2.07 1b4vA1 LYS 468 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 1b4vA1 LYS 468 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1b4vA1 LYS 468 HG3 0.02 0.03 -0.00 -0.04 1.46 1.47 1b4vA1 LYS 468 HD2 0.03 -0.01 0.01 -0.04 1.69 1.69 1b4vA1 LYS 468 HD3 0.02 0.04 -0.39 -0.04 1.68 1.30 1b4vA1 LYS 468 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1b4vA1 LYS 468 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1b4vA1 ASN 469 H -0.05 0.11 0.14 -0.55 8.53 8.19 1b4vA1 ASN 469 HA -0.11 -0.03 0.30 -0.75 4.76 4.17 1b4vA1 ASN 469 HB2 0.16 0.30 0.08 -0.04 2.88 3.38 1b4vA1 ASN 469 HB3 0.19 0.01 0.35 -0.04 2.79 3.31 1b4vA1 ASN 469 HD21 0.08 0.00 -0.03 -0.04 7.03 7.05 1b4vA1 ASN 469 HD22 -0.02 0.12 -0.03 -0.04 7.74 7.78 1b4vA1 LEU 470 H -0.56 0.12 -0.41 -0.55 8.37 6.98 1b4vA1 LEU 470 HA -0.67 0.22 0.90 -0.75 4.35 4.05 1b4vA1 LEU 470 HB2 -0.57 0.13 -0.17 -0.04 1.64 0.99 1b4vA1 LEU 470 HB3 -0.23 -0.02 -0.07 -0.04 1.64 1.28 1b4vA1 LEU 470 HG -0.32 -0.10 -0.27 -0.04 1.64 0.91 1b4vA1 LEU 470 HD13 -0.69 0.02 -0.06 -0.04 0.93 0.17 1b4vA1 LEU 470 HD23 -0.40 0.01 -0.15 -0.04 0.89 0.31 1b4vA1 TYR 471 H -0.40 0.78 0.35 -0.55 8.29 8.48 1b4vA1 TYR 471 HA -0.12 0.25 1.17 -0.75 4.56 5.10 1b4vA1 TYR 471 HB2 -0.47 -0.10 -0.07 -0.04 3.06 2.38 1b4vA1 TYR 471 HB3 -0.12 0.07 -0.11 -0.04 2.98 2.79 1b4vA1 TYR 471 HD2 -0.86 0.02 -0.30 -0.04 7.15 5.96 1b4vA1 TYR 471 HE2 -0.14 0.03 -0.13 -0.04 6.85 6.57 1b4vA1 VAL 472 H 0.08 0.72 0.33 -0.55 8.24 8.83 1b4vA1 VAL 472 HA 0.04 0.04 0.91 -0.75 4.13 4.36 1b4vA1 VAL 472 HB 0.03 0.10 0.05 -0.04 2.12 2.26 1b4vA1 VAL 472 HG13 0.02 -0.05 -0.15 -0.04 0.97 0.75 1b4vA1 VAL 472 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 1b4vA1 THR 473 H 0.06 0.38 0.28 -0.55 8.28 8.46 1b4vA1 THR 473 HA 0.05 0.36 1.03 -0.75 4.39 5.08 1b4vA1 THR 473 HB 0.04 0.07 0.06 -0.04 4.32 4.44 1b4vA1 THR 473 HG23 0.22 0.04 -0.33 -0.04 1.22 1.11 1b4vA1 ASP 474 H 0.03 0.05 0.06 -0.55 8.40 8.00 1b4vA1 ASP 474 HA 0.03 0.34 0.94 -0.75 4.63 5.19 1b4vA1 ASP 474 HB2 0.05 -0.27 0.25 -0.04 2.71 2.69 1b4vA1 ASP 474 HB3 0.04 0.01 0.04 -0.04 2.70 2.74 1b4vA1 GLY 475 H 0.06 0.04 0.17 -0.55 8.43 8.15 1b4vA1 GLY 475 HA2 0.02 0.16 0.43 -0.51 4.01 4.11 1b4vA1 GLY 475 HA3 0.06 0.13 0.41 -0.51 4.01 4.10 1b4vA1 SER 476 H 0.05 -0.08 -0.55 -0.55 8.46 7.34 1b4vA1 SER 476 HA 0.11 0.30 0.41 -0.75 4.49 4.56 1b4vA1 SER 476 HB2 0.06 0.06 -0.16 -0.04 3.95 3.87 1b4vA1 SER 476 HB3 0.05 -0.03 -0.09 -0.04 3.93 3.82 1b4vA1 LEU 477 H 0.03 0.35 -0.46 -0.55 8.37 7.74 1b4vA1 LEU 477 HA 0.01 0.30 0.29 -0.75 4.35 4.20 1b4vA1 LEU 477 HB2 -0.00 0.10 -0.05 -0.04 1.64 1.65 1b4vA1 LEU 477 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.51 1b4vA1 LEU 477 HG 0.02 -0.25 -0.24 -0.04 1.64 1.13 1b4vA1 LEU 477 HD13 0.01 0.09 -0.22 -0.04 0.93 0.77 1b4vA1 LEU 477 HD23 0.02 0.09 -0.11 -0.04 0.89 0.85 1b4vA1 ILE 478 H -0.00 0.11 -0.26 -0.55 8.25 7.55 1b4vA1 ILE 478 HA -0.05 0.20 0.47 -0.75 4.18 4.03 1b4vA1 ILE 478 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 1b4vA1 ILE 478 HG12 -0.01 -0.10 0.02 -0.04 1.49 1.37 1b4vA1 ILE 478 HG13 -0.02 -0.06 -0.03 -0.04 1.21 1.07 1b4vA1 ILE 478 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1b4vA1 ILE 478 HD13 -0.02 0.03 -0.16 -0.04 0.88 0.70 1b4vA1 PRO 479 HA -0.03 0.14 0.55 -0.51 4.44 4.60 1b4vA1 PRO 479 HB2 -0.05 0.05 0.28 -0.04 2.28 2.52 1b4vA1 PRO 479 HB3 -0.05 0.04 0.19 -0.04 2.02 2.16 1b4vA1 PRO 479 HG2 -0.12 0.01 0.13 -0.04 2.03 2.01 1b4vA1 PRO 479 HG3 -0.14 0.32 0.14 -0.04 2.03 2.30 1b4vA1 PRO 479 HD2 -0.11 -0.01 0.18 -0.04 3.68 3.70 1b4vA1 PRO 479 HD3 -0.09 0.21 0.25 -0.04 3.65 3.98 1b4vA1 GLY 480 H -0.09 0.53 -0.18 -0.55 8.43 8.15 1b4vA1 GLY 480 HA2 -0.27 0.13 0.45 -0.51 4.01 3.81 1b4vA1 GLY 480 HA3 -0.13 0.12 0.30 -0.51 4.01 3.79 1b4vA1 SER 481 H -0.05 0.24 -0.62 -0.55 8.46 7.49 1b4vA1 SER 481 HA -0.00 -0.05 0.65 -0.75 4.49 4.34 1b4vA1 SER 481 HB2 0.10 0.12 -0.13 -0.04 3.95 4.00 1b4vA1 SER 481 HB3 0.14 0.14 -0.09 -0.04 3.93 4.07 1b4vA1 VAL 482 H -0.01 0.04 0.17 -0.55 8.24 7.89 1b4vA1 VAL 482 HA 0.10 0.28 0.76 -0.75 4.13 4.52 1b4vA1 VAL 482 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 1b4vA1 VAL 482 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1b4vA1 VAL 482 HG23 -0.13 -0.06 -0.09 -0.04 0.95 0.63 1b4vA1 GLY 483 H -0.18 0.03 0.09 -0.55 8.43 7.83 1b4vA1 GLY 483 HA2 -1.42 0.11 0.20 -0.51 4.01 2.38 1b4vA1 GLY 483 HA3 -1.68 0.06 0.35 -0.51 4.01 2.23 1b4vA1 VAL 484 H -0.37 0.12 -0.44 -0.55 8.24 7.01 1b4vA1 VAL 484 HA -0.61 0.17 0.52 -0.75 4.13 3.46 1b4vA1 VAL 484 HB -0.55 -0.07 -0.06 -0.04 2.12 1.40 1b4vA1 VAL 484 HG13 -0.92 0.03 -0.31 -0.04 0.97 -0.27 1b4vA1 VAL 484 HG23 -0.32 0.05 -0.50 -0.04 0.95 0.13 1b4vA1 ASN 485 H -0.29 0.15 0.02 -0.55 8.53 7.87 1b4vA1 ASN 485 HA -0.50 0.10 0.48 -0.75 4.76 4.09 1b4vA1 ASN 485 HB2 -0.28 0.00 0.10 -0.04 2.88 2.66 1b4vA1 ASN 485 HB3 -0.32 -0.03 0.07 -0.04 2.79 2.47 1b4vA1 ASN 485 HD21 0.17 0.06 -0.03 -0.04 7.03 7.18 1b4vA1 ASN 485 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1b4vA1 PRO 486 HA -0.20 0.12 0.24 -0.51 4.44 4.09 1b4vA1 PRO 486 HB2 -0.11 -0.07 -0.04 -0.04 2.28 2.02 1b4vA1 PRO 486 HB3 -0.12 0.05 0.07 -0.04 2.02 1.99 1b4vA1 PRO 486 HG2 -0.21 0.01 0.10 -0.04 2.03 1.88 1b4vA1 PRO 486 HG3 -0.18 0.13 0.08 -0.04 2.03 2.02 1b4vA1 PRO 486 HD2 -0.96 0.06 0.21 -0.04 3.68 2.95 1b4vA1 PRO 486 HD3 -0.83 0.29 0.32 -0.04 3.65 3.38 1b4vA1 PHE 487 H -0.34 0.22 -0.14 -0.55 8.34 7.53 1b4vA1 PHE 487 HA -0.39 -0.04 0.17 -0.75 4.62 3.61 1b4vA1 PHE 487 HB2 -1.88 -0.08 0.09 -0.04 3.15 1.24 1b4vA1 PHE 487 HB3 -0.54 -0.00 0.08 -0.04 3.06 2.56 1b4vA1 PHE 487 HD2 -0.21 -0.05 -0.34 -0.04 7.28 6.64 1b4vA1 PHE 487 HE2 0.03 -0.07 -0.24 -0.04 7.38 7.05 1b4vA1 PHE 487 HZ 0.04 0.15 -0.38 -0.04 7.32 7.09 1b4vA1 VAL 488 H -0.39 0.27 -0.17 -0.55 8.24 7.39 1b4vA1 VAL 488 HA 0.15 0.09 0.46 -0.75 4.13 4.07 1b4vA1 VAL 488 HB -0.16 0.23 0.01 -0.04 2.12 2.16 1b4vA1 VAL 488 HG13 0.15 0.00 -0.26 -0.04 0.97 0.82 1b4vA1 VAL 488 HG23 -0.12 0.01 -0.18 -0.04 0.95 0.62 1b4vA1 THR 489 H -0.02 0.24 -0.14 -0.55 8.28 7.81 1b4vA1 THR 489 HA 0.26 0.07 0.35 -0.75 4.39 4.32 1b4vA1 THR 489 HB 0.02 0.08 0.12 -0.04 4.32 4.50 1b4vA1 THR 489 HG23 0.20 0.00 -0.09 -0.04 1.22 1.29 1b4vA1 ILE 490 H -0.02 0.46 -0.10 -0.55 8.25 8.04 1b4vA1 ILE 490 HA -0.01 0.07 0.27 -0.75 4.18 3.76 1b4vA1 ILE 490 HB -0.04 0.05 0.07 -0.04 1.89 1.92 1b4vA1 ILE 490 HG12 0.00 -0.00 -0.07 -0.04 1.49 1.37 1b4vA1 ILE 490 HG13 -0.03 0.25 0.01 -0.04 1.21 1.40 1b4vA1 ILE 490 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 1b4vA1 ILE 490 HD13 0.00 -0.05 -0.03 -0.04 0.88 0.77 1b4vA1 THR 491 H 0.02 0.48 -0.34 -0.55 8.28 7.89 1b4vA1 THR 491 HA -0.03 -0.00 0.36 -0.75 4.39 3.96 1b4vA1 THR 491 HB 0.12 0.12 0.17 -0.04 4.32 4.69 1b4vA1 THR 491 HG23 0.08 0.01 -0.07 -0.04 1.22 1.19 1b4vA1 ALA 492 H -0.04 0.68 -0.04 -0.55 8.40 8.46 1b4vA1 ALA 492 HA -0.10 0.09 0.38 -0.75 4.34 3.96 1b4vA1 ALA 492 HB3 -0.60 -0.01 -0.03 -0.04 1.41 0.74 1b4vA1 LEU 493 H -0.14 0.70 -0.12 -0.55 8.37 8.27 1b4vA1 LEU 493 HA -0.18 0.01 0.40 -0.75 4.35 3.83 1b4vA1 LEU 493 HB2 -0.03 0.05 0.06 -0.04 1.64 1.68 1b4vA1 LEU 493 HB3 -0.05 0.05 0.04 -0.04 1.64 1.65 1b4vA1 LEU 493 HG -0.06 -0.01 -0.13 -0.04 1.64 1.40 1b4vA1 LEU 493 HD13 -0.03 0.00 0.00 -0.04 0.93 0.86 1b4vA1 LEU 493 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1b4vA1 ALA 494 H -0.08 0.42 -0.32 -0.55 8.40 7.86 1b4vA1 ALA 494 HA -0.06 0.02 0.43 -0.75 4.34 3.97 1b4vA1 ALA 494 HB3 -0.08 0.05 0.16 -0.04 1.41 1.50 1b4vA1 GLU 495 H -0.11 0.43 -0.23 -0.55 8.60 8.15 1b4vA1 GLU 495 HA -0.04 0.03 0.42 -0.75 4.29 3.94 1b4vA1 GLU 495 HB2 -0.00 0.14 0.20 -0.04 2.09 2.40 1b4vA1 GLU 495 HB3 0.18 -0.03 0.00 -0.04 1.99 2.10 1b4vA1 GLU 495 HG2 0.02 0.09 0.04 -0.04 2.34 2.44 1b4vA1 GLU 495 HG3 0.12 -0.03 -0.04 -0.04 2.34 2.35 1b4vA1 ARG 496 H -0.45 0.46 -0.15 -0.55 8.46 7.78 1b4vA1 ARG 496 HA -1.40 0.01 0.38 -0.75 4.34 2.58 1b4vA1 ARG 496 HB2 -1.11 -0.06 0.09 -0.04 1.90 0.78 1b4vA1 ARG 496 HB3 -0.40 0.14 0.21 -0.04 1.80 1.71 1b4vA1 ARG 496 HG2 -0.10 0.05 -0.28 -0.04 1.67 1.29 1b4vA1 ARG 496 HG3 -0.23 -0.05 -0.00 -0.04 1.67 1.34 1b4vA1 ARG 496 HD2 -0.08 -0.07 -0.02 -0.04 3.22 3.01 1b4vA1 ARG 496 HD3 -0.16 0.02 0.01 -0.04 3.22 3.05 1b4vA1 ASN 497 H -0.15 0.61 -0.06 -0.55 8.53 8.38 1b4vA1 ASN 497 HA 0.18 -0.01 0.44 -0.75 4.76 4.62 1b4vA1 ASN 497 HB2 -0.02 -0.01 0.15 -0.04 2.88 2.96 1b4vA1 ASN 497 HB3 0.05 0.15 0.03 -0.04 2.79 2.97 1b4vA1 ASN 497 HD21 -0.04 -0.09 -0.18 -0.04 7.03 6.68 1b4vA1 ASN 497 HD22 -0.00 -0.01 -0.13 -0.04 7.74 7.56 1b4vA1 VAL 498 H -0.07 0.63 -0.03 -0.55 8.24 8.22 1b4vA1 VAL 498 HA -0.06 0.00 0.38 -0.75 4.13 3.70 1b4vA1 VAL 498 HB -0.08 -0.02 0.06 -0.04 2.12 2.04 1b4vA1 VAL 498 HG13 -0.07 0.07 -0.07 -0.04 0.97 0.85 1b4vA1 VAL 498 HG23 -0.17 0.01 -0.03 -0.04 0.95 0.71 1b4vA1 GLU 499 H -0.07 0.45 -0.29 -0.55 8.60 8.15 1b4vA1 GLU 499 HA -0.03 0.05 0.36 -0.75 4.29 3.92 1b4vA1 GLU 499 HB2 0.05 0.04 0.10 -0.04 2.09 2.24 1b4vA1 GLU 499 HB3 0.02 0.09 0.13 -0.04 1.99 2.18 1b4vA1 GLU 499 HG2 0.05 -0.02 -0.20 -0.04 2.34 2.12 1b4vA1 GLU 499 HG3 0.02 -0.01 0.02 -0.04 2.34 2.34 1b4vA1 ARG 500 H -0.07 0.43 -0.15 -0.55 8.46 8.11 1b4vA1 ARG 500 HA -0.12 0.03 0.39 -0.75 4.34 3.90 1b4vA1 ARG 500 HB2 -0.19 0.01 0.12 -0.04 1.90 1.80 1b4vA1 ARG 500 HB3 -0.27 0.12 0.17 -0.04 1.80 1.78 1b4vA1 ARG 500 HG2 -1.61 -0.04 -0.03 -0.04 1.67 -0.05 1b4vA1 ARG 500 HG3 -0.53 -0.02 -0.22 -0.04 1.67 0.86 1b4vA1 ARG 500 HD2 -0.30 -0.01 -0.01 -0.04 3.22 2.87 1b4vA1 ARG 500 HD3 -0.19 -0.01 0.10 -0.04 3.22 3.07 1b4vA1 ILE 501 H -0.12 0.60 -0.09 -0.55 8.25 8.09 1b4vA1 ILE 501 HA -0.13 -0.03 0.37 -0.75 4.18 3.64 1b4vA1 ILE 501 HB -0.18 0.07 0.10 -0.04 1.89 1.85 1b4vA1 ILE 501 HG12 -0.15 -0.10 -0.04 -0.04 1.49 1.15 1b4vA1 ILE 501 HG13 -0.10 0.10 0.06 -0.04 1.21 1.23 1b4vA1 ILE 501 HG23 -0.60 -0.01 -0.21 -0.04 0.93 0.07 1b4vA1 ILE 501 HD13 -0.35 0.00 -0.18 -0.04 0.88 0.31 1b4vA1 ILE 502 H -0.10 0.70 -0.15 -0.55 8.25 8.15 1b4vA1 ILE 502 HA -0.12 -0.05 0.36 -0.75 4.18 3.62 1b4vA1 ILE 502 HB -0.07 0.11 0.11 -0.04 1.89 2.00 1b4vA1 ILE 502 HG12 -0.13 -0.05 -0.04 -0.04 1.49 1.24 1b4vA1 ILE 502 HG13 -0.11 0.04 0.02 -0.04 1.21 1.12 1b4vA1 ILE 502 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.72 1b4vA1 ILE 502 HD13 -0.10 -0.01 -0.25 -0.04 0.88 0.48 1b4vA1 LYS 503 H -0.07 0.43 -0.24 -0.55 8.42 7.99 1b4vA1 LYS 503 HA -0.03 0.04 0.39 -0.75 4.32 3.96 1b4vA1 LYS 503 HB2 -0.06 0.08 0.21 -0.04 1.87 2.06 1b4vA1 LYS 503 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.64 1b4vA1 LYS 503 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1b4vA1 LYS 503 HG3 -0.02 0.09 0.06 -0.04 1.46 1.54 1b4vA1 LYS 503 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 1b4vA1 LYS 503 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1b4vA1 LYS 503 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1b4vA1 LYS 503 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1b4vA1 GLN 504 H -0.07 0.53 -0.03 -0.55 8.47 8.35 1b4vA1 GLN 504 HA -0.02 0.17 0.76 -0.75 4.36 4.52 1b4vA1 GLN 504 HB2 -0.06 -0.03 0.02 -0.04 2.15 2.04 1b4vA1 GLN 504 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 1b4vA1 GLN 504 HG2 -0.12 0.24 0.10 -0.04 2.40 2.58 1b4vA1 GLN 504 HG3 -0.12 -0.10 -0.01 -0.04 2.39 2.12 1b4vA1 GLN 504 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1b4vA1 GLN 504 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.64 1b4vA1 ASP 505 H -0.03 0.64 0.09 -0.55 8.40 8.55 1b4vA1 ASP 505 HA 0.08 0.19 0.98 -0.75 4.63 5.12 1b4vA1 ASP 505 HB2 0.04 0.09 0.03 -0.04 2.71 2.83 1b4vA1 ASP 505 HB3 0.23 -0.05 -0.00 -0.04 2.70 2.83 1b4vA1 VAL 506 H -0.06 0.29 -0.01 -0.55 8.24 7.91 1b4vA1 VAL 506 HA -0.03 0.15 0.58 -0.75 4.13 4.07 1b4vA1 VAL 506 HB -0.13 0.16 0.16 -0.04 2.12 2.26 1b4vA1 VAL 506 HG13 -0.19 -0.00 -0.00 -0.04 0.97 0.74 1b4vA1 VAL 506 HG23 -0.52 -0.01 -0.16 -0.04 0.95 0.22