============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TYR 6 0.840 27.347 -19.899 81.945 -99.200 -91.000 PHE 22 1.000 18.111 1.385 87.900 -99.200 -91.000 PHE 30 1.000 6.843 -2.409 86.246 -99.200 -91.000 HIS 32 0.900 2.719 -4.604 85.331 -99.200 -91.000 TRP 33 1.040 -3.086 -0.514 78.370 -99.200 -91.000 TRP6 33 1.020 -2.812 0.967 76.533 -99.200 -91.000 TYR 36 0.840 -2.311 -7.277 81.123 -99.200 -91.000 TRP 43 1.040 -12.555 -16.201 79.901 -99.200 -91.000 TRP6 43 1.020 -11.909 -14.587 78.301 -99.200 -91.000 TYR 48 0.840 -11.786 -16.622 87.176 -99.200 -91.000 TRP 54 1.040 0.125 -13.819 86.734 -99.200 -91.000 TRP6 54 1.020 1.204 -15.944 86.691 -99.200 -91.000 TRP 58 1.040 -5.682 -15.449 88.130 -99.200 -91.000 TRP6 58 1.020 -4.029 -16.674 89.290 -99.200 -91.000 TRP 66 1.040 -5.153 -13.680 77.014 -99.200 -91.000 TRP6 66 1.020 -6.584 -12.965 78.774 -99.200 -91.000 TRP 73 1.040 -4.465 -2.927 71.841 -99.200 -91.000 TRP6 73 1.020 -4.264 -2.893 74.199 -99.200 -91.000 PHE 78 1.000 -1.208 5.331 73.948 -99.200 -91.000 TRP 83 1.040 -1.361 7.264 78.664 -99.200 -91.000 TRP6 83 1.020 -1.003 4.941 78.795 -99.200 -91.000 TYR 94 0.840 12.784 4.595 87.480 -99.200 -91.000 HIS 101 0.900 2.391 -9.711 82.623 -99.200 -91.000 HIS 102 0.900 3.964 -13.647 83.255 -99.200 -91.000 PHE 105 1.000 -1.346 -6.977 72.319 -99.200 -91.000 TRP 108 1.040 8.395 -4.694 69.679 -99.200 -91.000 TRP6 108 1.020 8.143 -6.166 71.518 -99.200 -91.000 TYR 112 0.840 12.440 -11.594 65.103 -99.200 -91.000 TYR 115 0.840 -0.467 -15.018 68.651 -99.200 -91.000 TYR 122 0.840 -4.305 2.679 68.961 -99.200 -91.000 TYR 134 0.840 6.027 7.514 79.674 -99.200 -91.000 HIS 142 0.900 14.343 2.086 84.019 -99.200 -91.000 PHE 143 1.000 11.792 -0.739 75.889 -99.200 -91.000 TYR 144 0.840 6.963 -7.309 82.721 -99.200 -91.000 PHE 145 1.000 11.065 -10.088 76.357 -99.200 -91.000 TRP 150 1.040 1.292 -17.918 80.307 -99.200 -91.000 TRP6 150 1.020 -0.068 -16.393 81.501 -99.200 -91.000 TYR 155 0.840 7.925 -20.972 78.959 -99.200 -91.000 TYR 157 0.840 4.842 -23.656 81.824 -99.200 -91.000 PHE 168 1.000 13.452 -22.895 77.678 -99.200 -91.000 PHE 171 1.000 10.071 -19.009 74.893 -99.200 -91.000 PHE 174 1.000 9.226 -15.665 70.360 -99.200 -91.000 TYR 186 0.840 10.880 0.728 70.329 -99.200 -91.000 PHE 192 1.000 15.921 -4.433 77.198 -99.200 -91.000 TRP 193 1.040 12.253 -5.135 86.896 -99.200 -91.000 TRP6 193 1.020 10.300 -6.415 87.299 -99.200 -91.000 PHE 194 1.000 15.278 -9.667 80.449 -99.200 -91.000 TRP 198 1.040 8.066 -17.688 87.362 -99.200 -91.000 TRP6 198 1.020 7.461 -15.435 87.739 -99.200 -91.000 TRP 207 1.040 22.764 -21.744 78.180 -99.200 -91.000 TRP6 207 1.020 22.508 -20.407 76.247 -99.200 -91.000 TRP 208 1.040 18.632 -17.073 76.819 -99.200 -91.000 TRP6 208 1.020 17.153 -15.783 78.162 -99.200 -91.000 HIS 211 0.900 23.126 -14.876 74.441 -99.200 -91.000 HIS 238 0.900 16.012 -12.289 92.189 -99.200 -91.000 PHE 239 1.000 21.670 -11.101 96.283 -99.200 -91.000 TYR 249 0.840 17.620 -3.048 88.461 -99.200 -91.000 TYR 253 0.840 13.357 -6.423 99.529 -99.200 -91.000 TRP 269 1.040 21.696 -5.445 97.148 -99.200 -91.000 TRP6 269 1.020 22.491 -6.997 98.778 -99.200 -91.000 TRP 271 1.040 17.779 -1.740 97.581 -99.200 -91.000 TRP6 271 1.020 15.551 -1.415 98.326 -99.200 -91.000 TRP 282 1.040 1.671 -6.745 89.856 -99.200 -91.000 TRP6 282 1.020 3.462 -5.341 90.496 -99.200 -91.000 TYR 284 0.840 -9.659 -1.474 84.485 -99.200 -91.000 HIS 285 0.900 -10.191 -7.280 89.321 -99.200 -91.000 TRP 288 1.040 -8.133 -1.358 91.582 -99.200 -91.000 TRP6 288 1.020 -6.750 0.575 91.732 -99.200 -91.000 TYR 292 0.840 -5.855 -0.649 102.781 -99.200 -91.000 HIS 305 0.900 10.786 0.642 104.436 -99.200 -91.000 PHE 317 1.000 0.320 5.165 88.159 -99.200 -91.000 PHE 325 1.000 -2.718 6.367 82.976 -99.200 -91.000 TRP 339 1.040 4.781 14.384 101.074 -99.200 -91.000 TRP6 339 1.020 6.950 13.475 100.893 -99.200 -91.000 TYR 343 0.840 7.021 18.040 102.694 -99.200 -91.000 TYR 348 0.840 12.604 13.703 92.649 -99.200 -91.000 TYR 352 0.840 22.246 3.130 105.573 -99.200 -91.000 PHE 355 1.000 22.601 10.258 111.041 -99.200 -91.000 TRP 360 1.040 12.093 10.344 114.549 -99.200 -91.000 TRP6 360 1.020 13.172 10.540 112.461 -99.200 -91.000 TYR 362 0.840 10.665 5.317 106.495 -99.200 -91.000 TYR 363 0.840 17.678 9.634 110.893 -99.200 -91.000 TYR 372 0.840 17.395 16.369 102.563 -99.200 -91.000 PHE 376 1.000 6.386 9.233 105.646 -99.200 -91.000 TYR 380 0.840 0.005 11.942 120.644 -99.200 -91.000 TYR 416 0.840 22.947 15.919 118.797 -99.200 -91.000 TYR 429 0.840 7.192 17.146 110.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wvsA1 GLU 35 HA 0.01 -0.10 0.20 -0.75 4.29 3.65 2wvsA1 GLU 35 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 2wvsA1 GLU 35 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 2wvsA1 GLU 35 HG2 0.00 -0.03 -0.19 -0.04 2.34 2.08 2wvsA1 GLU 35 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 2wvsA1 ILE 36 H 0.01 0.07 0.02 -0.55 8.25 7.79 2wvsA1 ILE 36 HA 0.00 0.17 0.61 -0.75 4.18 4.21 2wvsA1 ILE 36 HB 0.01 -0.09 0.02 -0.04 1.89 1.79 2wvsA1 ILE 36 HG12 0.00 0.08 -0.03 -0.04 1.49 1.50 2wvsA1 ILE 36 HG13 0.01 0.04 -0.03 -0.04 1.21 1.19 2wvsA1 ILE 36 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.67 2wvsA1 ILE 36 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2wvsA1 PRO 37 HA -0.02 0.08 0.53 -0.51 4.44 4.52 2wvsA1 PRO 37 HB2 -0.03 0.00 -0.03 -0.04 2.28 2.18 2wvsA1 PRO 37 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 2wvsA1 PRO 37 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.07 2wvsA1 PRO 37 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2wvsA1 PRO 37 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 2wvsA1 PRO 37 HD3 -0.01 0.27 0.25 -0.04 3.65 4.12 2wvsA1 LEU 38 H -0.04 0.28 0.20 -0.55 8.37 8.27 2wvsA1 LEU 38 HA -0.06 0.16 0.94 -0.75 4.35 4.63 2wvsA1 LEU 38 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 2wvsA1 LEU 38 HB3 -0.03 -0.27 0.05 -0.04 1.64 1.35 2wvsA1 LEU 38 HG -0.01 0.26 -0.46 -0.04 1.64 1.39 2wvsA1 LEU 38 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2wvsA1 LEU 38 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2wvsA1 LYS 39 H -0.25 0.10 0.17 -0.55 8.42 7.89 2wvsA1 LYS 39 HA -0.24 0.26 0.85 -0.75 4.32 4.44 2wvsA1 LYS 39 HB2 -0.76 -0.07 0.14 -0.04 1.87 1.14 2wvsA1 LYS 39 HB3 -1.10 0.05 0.01 -0.04 1.79 0.71 2wvsA1 LYS 39 HG2 -0.20 0.07 0.05 -0.04 1.46 1.33 2wvsA1 LYS 39 HG3 -0.20 -0.02 -0.05 -0.04 1.46 1.16 2wvsA1 LYS 39 HD2 -0.23 -0.00 0.01 -0.04 1.69 1.43 2wvsA1 LYS 39 HD3 -0.11 0.03 0.00 -0.04 1.68 1.56 2wvsA1 LYS 39 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.86 2wvsA1 LYS 39 HE3 -0.13 -0.04 0.02 -0.04 2.99 2.80 2wvsA1 TYR 40 H -0.18 -0.13 0.01 -0.55 8.29 7.44 2wvsA1 TYR 40 HA -0.01 0.38 0.88 -0.75 4.56 5.06 2wvsA1 TYR 40 HB2 0.02 -0.15 -0.05 -0.04 3.06 2.84 2wvsA1 TYR 40 HB3 -0.00 0.13 0.05 -0.04 2.98 3.12 2wvsA1 TYR 40 HD2 0.07 0.06 -0.12 -0.04 7.15 7.11 2wvsA1 TYR 40 HE2 0.11 0.06 -0.02 -0.04 6.85 6.96 2wvsA1 GLY 41 H -0.01 0.10 -0.33 -0.55 8.43 7.64 2wvsA1 GLY 41 HA2 0.01 0.04 0.58 -0.51 4.01 4.13 2wvsA1 GLY 41 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.77 2wvsA1 ALA 42 H -0.02 -0.03 0.03 -0.55 8.40 7.84 2wvsA1 ALA 42 HA -0.06 -0.03 0.24 -0.75 4.34 3.74 2wvsA1 ALA 42 HB3 -0.03 0.06 -0.15 -0.04 1.41 1.26 2wvsA1 THR 43 H -0.05 0.03 0.21 -0.55 8.28 7.93 2wvsA1 THR 43 HA -0.02 0.20 0.84 -0.75 4.39 4.66 2wvsA1 THR 43 HB -0.03 -0.00 -0.03 -0.04 4.32 4.21 2wvsA1 THR 43 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 2wvsA1 ASN 44 H -0.03 0.04 0.15 -0.55 8.53 8.14 2wvsA1 ASN 44 HA 0.00 0.01 0.68 -0.75 4.76 4.69 2wvsA1 ASN 44 HB2 -0.00 0.11 0.12 -0.04 2.88 3.07 2wvsA1 ASN 44 HB3 0.03 0.19 -0.06 -0.04 2.79 2.91 2wvsA1 ASN 44 HD21 -0.03 -0.12 -0.12 -0.04 7.03 6.72 2wvsA1 ASN 44 HD22 -0.03 0.36 0.06 -0.04 7.74 8.09 2wvsA1 GLU 45 H 0.02 0.08 0.09 -0.55 8.60 8.24 2wvsA1 GLU 45 HA 0.04 0.09 0.63 -0.75 4.29 4.30 2wvsA1 GLU 45 HB2 0.04 -0.09 0.16 -0.04 2.09 2.15 2wvsA1 GLU 45 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 2wvsA1 GLU 45 HG2 0.02 0.04 0.06 -0.04 2.34 2.41 2wvsA1 GLU 45 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2wvsA1 GLY 46 H 0.05 0.00 -0.03 -0.55 8.43 7.91 2wvsA1 GLY 46 HA2 0.12 0.29 0.88 -0.51 4.01 4.78 2wvsA1 GLY 46 HA3 0.09 -0.03 0.39 -0.51 4.01 3.95 2wvsA1 LYS 47 H 0.11 0.14 0.17 -0.55 8.42 8.29 2wvsA1 LYS 47 HA 0.13 0.10 0.84 -0.75 4.32 4.63 2wvsA1 LYS 47 HB2 0.11 -0.05 0.13 -0.04 1.87 2.02 2wvsA1 LYS 47 HB3 0.11 0.14 0.04 -0.04 1.79 2.03 2wvsA1 LYS 47 HG2 0.21 -0.18 0.13 -0.04 1.46 1.58 2wvsA1 LYS 47 HG3 0.19 0.20 0.09 -0.04 1.46 1.90 2wvsA1 LYS 47 HD2 0.12 -0.05 -0.02 -0.04 1.69 1.70 2wvsA1 LYS 47 HD3 0.14 0.01 -0.06 -0.04 1.68 1.73 2wvsA1 LYS 47 HE2 0.18 -0.02 -0.60 -0.04 2.99 2.50 2wvsA1 LYS 47 HE3 0.15 0.19 -0.36 -0.04 2.99 2.93 2wvsA1 ARG 48 H 0.06 0.17 0.17 -0.55 8.46 8.31 2wvsA1 ARG 48 HA 0.03 0.02 0.60 -0.75 4.34 4.24 2wvsA1 ARG 48 HB2 0.02 0.07 0.19 -0.04 1.90 2.13 2wvsA1 ARG 48 HB3 0.01 -0.12 0.07 -0.04 1.80 1.72 2wvsA1 ARG 48 HG2 0.01 -0.03 0.08 -0.04 1.67 1.68 2wvsA1 ARG 48 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 2wvsA1 ARG 48 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 2wvsA1 ARG 48 HD3 -0.02 0.03 0.07 -0.04 3.22 3.26 2wvsA1 GLN 49 H 0.03 0.06 0.16 -0.55 8.47 8.17 2wvsA1 GLN 49 HA 0.04 0.27 0.82 -0.75 4.36 4.73 2wvsA1 GLN 49 HB2 0.03 -0.04 0.04 -0.04 2.15 2.14 2wvsA1 GLN 49 HB3 0.04 0.00 0.17 -0.04 2.02 2.18 2wvsA1 GLN 49 HG2 0.05 0.11 -0.40 -0.04 2.40 2.12 2wvsA1 GLN 49 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.32 2wvsA1 GLN 49 HE21 0.07 0.03 -0.03 -0.04 6.97 7.00 2wvsA1 GLN 49 HE22 0.07 -0.05 -0.08 -0.04 7.69 7.60 2wvsA1 ASP 50 H 0.02 -0.02 0.08 -0.55 8.40 7.93 2wvsA1 ASP 50 HA 0.01 0.21 0.71 -0.75 4.63 4.81 2wvsA1 ASP 50 HB2 0.01 0.06 0.15 -0.04 2.71 2.88 2wvsA1 ASP 50 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 2wvsA1 PRO 51 HA 0.02 0.10 0.32 -0.51 4.44 4.37 2wvsA1 PRO 51 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 2wvsA1 PRO 51 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 2wvsA1 PRO 51 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2wvsA1 PRO 51 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2wvsA1 PRO 51 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 2wvsA1 PRO 51 HD3 0.01 0.18 0.29 -0.04 3.65 4.09 2wvsA1 ALA 52 H 0.01 0.08 -0.25 -0.55 8.40 7.70 2wvsA1 ALA 52 HA 0.01 0.12 0.46 -0.75 4.34 4.19 2wvsA1 ALA 52 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2wvsA1 MET 53 H 0.01 0.10 -0.20 -0.55 8.47 7.83 2wvsA1 MET 53 HA 0.02 0.09 0.54 -0.75 4.52 4.42 2wvsA1 MET 53 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.09 2wvsA1 MET 53 HB3 0.02 0.09 -0.13 -0.04 2.03 1.97 2wvsA1 MET 53 HG2 0.00 -0.06 0.05 -0.04 2.63 2.59 2wvsA1 MET 53 HG3 0.01 0.04 -0.01 -0.04 2.56 2.56 2wvsA1 MET 53 HE3 -0.18 0.01 -0.04 -0.04 2.10 1.85 2wvsA1 GLN 54 H 0.04 0.45 -0.15 -0.55 8.47 8.25 2wvsA1 GLN 54 HA 0.06 0.08 0.50 -0.75 4.36 4.25 2wvsA1 GLN 54 HB2 0.03 0.06 0.02 -0.04 2.15 2.22 2wvsA1 GLN 54 HB3 0.04 0.00 0.01 -0.04 2.02 2.03 2wvsA1 GLN 54 HG2 0.04 -0.00 -0.06 -0.04 2.40 2.34 2wvsA1 GLN 54 HG3 0.03 0.10 -0.39 -0.04 2.39 2.09 2wvsA1 GLN 54 HE21 0.03 -0.03 0.00 -0.04 6.97 6.94 2wvsA1 GLN 54 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2wvsA1 LYS 55 H 0.04 0.45 -0.34 -0.55 8.42 8.01 2wvsA1 LYS 55 HA 0.01 0.03 0.46 -0.75 4.32 4.06 2wvsA1 LYS 55 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2wvsA1 LYS 55 HB3 0.02 0.14 0.18 -0.04 1.79 2.09 2wvsA1 LYS 55 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.39 2wvsA1 LYS 55 HG3 -0.02 0.00 -0.18 -0.04 1.46 1.22 2wvsA1 LYS 55 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.63 2wvsA1 LYS 55 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2wvsA1 LYS 55 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 2wvsA1 LYS 55 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.91 2wvsA1 PHE 56 H 0.12 0.54 -0.03 -0.55 8.34 8.42 2wvsA1 PHE 56 HA -0.21 -0.02 0.37 -0.75 4.62 4.01 2wvsA1 PHE 56 HB2 -0.12 0.07 0.12 -0.04 3.15 3.18 2wvsA1 PHE 56 HB3 -0.10 0.17 0.17 -0.04 3.06 3.26 2wvsA1 PHE 56 HD2 -0.21 0.08 -0.20 -0.04 7.28 6.90 2wvsA1 PHE 56 HE2 -0.38 -0.05 -0.20 -0.04 7.38 6.71 2wvsA1 PHE 56 HZ -1.32 -0.08 -0.22 -0.04 7.32 5.65 2wvsA1 ARG 57 H 0.15 0.47 -0.33 -0.55 8.46 8.20 2wvsA1 ARG 57 HA 0.04 -0.01 0.32 -0.75 4.34 3.93 2wvsA1 ARG 57 HB2 0.14 -0.06 0.10 -0.04 1.90 2.05 2wvsA1 ARG 57 HB3 0.08 0.07 0.20 -0.04 1.80 2.11 2wvsA1 ARG 57 HG2 0.04 0.06 -0.30 -0.04 1.67 1.43 2wvsA1 ARG 57 HG3 0.05 0.00 -0.02 -0.04 1.67 1.66 2wvsA1 ARG 57 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.20 2wvsA1 ARG 57 HD3 0.07 0.02 -0.04 -0.04 3.22 3.24 2wvsA1 ASP 58 H 0.02 0.71 0.05 -0.55 8.40 8.63 2wvsA1 ASP 58 HA 0.04 0.00 0.41 -0.75 4.63 4.33 2wvsA1 ASP 58 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 2wvsA1 ASP 58 HB3 0.04 -0.09 0.08 -0.04 2.70 2.69 2wvsA1 ASN 59 H -0.08 0.56 -0.30 -0.55 8.53 8.16 2wvsA1 ASN 59 HA 0.03 -0.01 0.47 -0.75 4.76 4.49 2wvsA1 ASN 59 HB2 -0.38 0.26 0.03 -0.04 2.88 2.75 2wvsA1 ASN 59 HB3 0.05 -0.13 -0.16 -0.04 2.79 2.51 2wvsA1 ASN 59 HD21 -0.17 -0.08 -0.10 -0.04 7.03 6.64 2wvsA1 ASN 59 HD22 -0.67 -0.08 -0.12 -0.04 7.74 6.83 2wvsA1 ARG 60 H -0.08 0.37 -0.23 -0.55 8.46 7.97 2wvsA1 ARG 60 HA -0.04 0.00 0.42 -0.75 4.34 3.98 2wvsA1 ARG 60 HB2 0.08 0.09 -0.16 -0.04 1.90 1.88 2wvsA1 ARG 60 HB3 -0.02 -0.10 -0.02 -0.04 1.80 1.62 2wvsA1 ARG 60 HG2 0.03 -0.00 -0.01 -0.04 1.67 1.64 2wvsA1 ARG 60 HG3 0.01 0.16 0.05 -0.04 1.67 1.85 2wvsA1 ARG 60 HD2 -0.08 -0.02 0.01 -0.04 3.22 3.08 2wvsA1 ARG 60 HD3 -0.07 0.04 0.08 -0.04 3.22 3.24 2wvsA1 LEU 61 H 0.18 0.77 0.19 -0.55 8.37 8.96 2wvsA1 LEU 61 HA -0.02 0.25 1.02 -0.75 4.35 4.84 2wvsA1 LEU 61 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 2wvsA1 LEU 61 HB3 0.16 0.14 0.23 -0.04 1.64 2.13 2wvsA1 LEU 61 HG 0.01 -0.11 -0.26 -0.04 1.64 1.24 2wvsA1 LEU 61 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2wvsA1 LEU 61 HD23 0.09 0.04 -0.18 -0.04 0.89 0.80 2wvsA1 GLY 62 H -0.28 0.56 0.41 -0.55 8.43 8.57 2wvsA1 GLY 62 HA2 -0.83 0.18 1.02 -0.51 4.01 3.87 2wvsA1 GLY 62 HA3 -1.58 -0.05 0.28 -0.51 4.01 2.15 2wvsA1 ALA 63 H -0.40 0.52 0.50 -0.55 8.40 8.47 2wvsA1 ALA 63 HA 0.10 0.23 0.94 -0.75 4.34 4.86 2wvsA1 ALA 63 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 2wvsA1 PHE 64 H 0.35 0.70 0.19 -0.55 8.34 9.02 2wvsA1 PHE 64 HA 0.08 0.20 0.92 -0.75 4.62 5.07 2wvsA1 PHE 64 HB2 0.15 0.01 -0.28 -0.04 3.15 2.99 2wvsA1 PHE 64 HB3 0.36 -0.11 -0.05 -0.04 3.06 3.21 2wvsA1 PHE 64 HD2 0.03 0.06 -0.17 -0.04 7.28 7.16 2wvsA1 PHE 64 HE2 -0.65 -0.02 -0.22 -0.04 7.38 6.45 2wvsA1 PHE 64 HZ -0.23 -0.02 -0.17 -0.04 7.32 6.85 2wvsA1 ILE 65 H 0.42 0.85 0.31 -0.55 8.25 9.29 2wvsA1 ILE 65 HA 0.47 0.25 0.94 -0.75 4.18 5.08 2wvsA1 ILE 65 HB 0.41 -0.06 0.20 -0.04 1.89 2.40 2wvsA1 ILE 65 HG12 0.30 0.01 -0.27 -0.04 1.49 1.49 2wvsA1 ILE 65 HG13 0.54 -0.00 -0.11 -0.04 1.21 1.59 2wvsA1 ILE 65 HG23 0.54 -0.03 -0.20 -0.04 0.93 1.20 2wvsA1 ILE 65 HD13 0.24 0.02 -0.07 -0.04 0.88 1.03 2wvsA1 HIS 66 H 0.55 0.75 0.21 -0.55 8.41 9.37 2wvsA1 HIS 66 HA 0.32 0.05 0.86 -0.75 4.63 5.12 2wvsA1 HIS 66 HB2 0.33 0.35 -0.08 -0.04 3.26 3.82 2wvsA1 HIS 66 HB3 0.27 -0.19 -0.19 -0.04 3.20 3.05 2wvsA1 HIS 66 HD2 -0.22 -0.12 -0.11 -0.04 6.97 6.47 2wvsA1 HIS 66 HE1 -1.41 0.07 -0.19 -0.04 7.75 6.18 2wvsA1 TRP 67 H 0.51 0.29 0.02 -0.55 7.97 8.24 2wvsA1 TRP 67 HA 0.33 0.08 0.75 -0.75 4.62 5.02 2wvsA1 TRP 67 HB2 0.41 -0.01 -0.31 -0.04 3.23 3.28 2wvsA1 TRP 67 HB3 0.34 0.03 0.00 -0.04 3.23 3.56 2wvsA1 TRP 67 HD1 0.29 -0.02 0.06 -0.04 7.22 7.50 2wvsA1 TRP 67 HE1 0.01 0.17 -0.32 -0.04 10.20 10.02 2wvsA1 TRP 67 HE3 0.22 -0.03 -0.09 -0.04 7.59 7.65 2wvsA1 TRP 67 HZ2 -0.35 0.09 -0.08 -0.04 7.44 7.05 2wvsA1 TRP 67 HZ3 -1.06 -0.02 -0.06 -0.04 7.13 5.95 2wvsA1 TRP 67 HH2 -0.63 0.04 -0.02 -0.04 7.19 6.54 2wvsA1 GLY 68 H -0.32 0.32 0.14 -0.55 8.43 8.03 2wvsA1 GLY 68 HA2 -0.46 0.24 0.39 -0.51 4.01 3.66 2wvsA1 GLY 68 HA3 -0.53 -0.07 0.30 -0.51 4.01 3.20 2wvsA1 LEU 69 H -0.39 0.15 0.11 -0.55 8.37 7.69 2wvsA1 LEU 69 HA -0.43 0.19 0.08 -0.75 4.35 3.44 2wvsA1 LEU 69 HB2 -0.26 -0.05 0.04 -0.04 1.64 1.33 2wvsA1 LEU 69 HB3 -0.61 0.10 -0.00 -0.04 1.64 1.08 2wvsA1 LEU 69 HG -1.25 -0.08 -0.01 -0.04 1.64 0.26 2wvsA1 LEU 69 HD13 -0.50 0.03 -0.05 -0.04 0.93 0.37 2wvsA1 LEU 69 HD23 -1.37 0.03 -0.21 -0.04 0.89 -0.70 2wvsA1 TYR 70 H -0.23 -0.02 -0.21 -0.55 8.29 7.28 2wvsA1 TYR 70 HA 0.50 0.11 0.34 -0.75 4.56 4.75 2wvsA1 TYR 70 HB2 0.37 0.10 -0.21 -0.04 3.06 3.28 2wvsA1 TYR 70 HB3 0.52 0.03 0.04 -0.04 2.98 3.54 2wvsA1 TYR 70 HD2 0.26 0.08 -0.16 -0.04 7.15 7.29 2wvsA1 TYR 70 HE2 0.16 0.09 -0.17 -0.04 6.85 6.89 2wvsA1 ALA 71 H 0.00 0.30 -0.43 -0.55 8.40 7.73 2wvsA1 ALA 71 HA 0.51 0.08 0.44 -0.75 4.34 4.61 2wvsA1 ALA 71 HB3 0.40 -0.00 0.02 -0.04 1.41 1.79 2wvsA1 ILE 72 H 0.11 0.54 -0.24 -0.55 8.25 8.11 2wvsA1 ILE 72 HA 0.05 0.01 0.43 -0.75 4.18 3.91 2wvsA1 ILE 72 HB -0.04 0.10 0.17 -0.04 1.89 2.08 2wvsA1 ILE 72 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 2wvsA1 ILE 72 HG13 0.07 -0.12 -0.03 -0.04 1.21 1.09 2wvsA1 ILE 72 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2wvsA1 ILE 72 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 2wvsA1 PRO 73 HA 0.17 0.16 0.63 -0.51 4.44 4.88 2wvsA1 PRO 73 HB2 0.46 0.01 0.01 -0.04 2.28 2.72 2wvsA1 PRO 73 HB3 0.44 0.04 0.13 -0.04 2.02 2.59 2wvsA1 PRO 73 HG2 0.43 -0.00 0.07 -0.04 2.03 2.49 2wvsA1 PRO 73 HG3 0.25 -0.00 0.01 -0.04 2.03 2.24 2wvsA1 PRO 73 HD2 0.10 0.08 0.14 -0.04 3.68 3.96 2wvsA1 PRO 73 HD3 0.01 0.12 0.12 -0.04 3.65 3.85 2wvsA1 GLY 74 H 0.32 0.36 -0.35 -0.55 8.43 8.22 2wvsA1 GLY 74 HA2 0.41 0.26 0.26 -0.51 4.01 4.43 2wvsA1 GLY 74 HA3 0.36 0.02 0.16 -0.51 4.01 4.04 2wvsA1 GLY 75 H 0.29 0.09 -0.20 -0.55 8.43 8.06 2wvsA1 GLY 75 HA2 0.24 -0.04 0.32 -0.51 4.01 4.01 2wvsA1 GLY 75 HA3 -0.43 0.15 0.79 -0.51 4.01 4.02 2wvsA1 GLU 76 H 0.24 0.41 -0.27 -0.55 8.60 8.44 2wvsA1 GLU 76 HA 0.35 0.30 1.12 -0.75 4.29 5.30 2wvsA1 GLU 76 HB2 0.14 -0.02 -0.13 -0.04 2.09 2.04 2wvsA1 GLU 76 HB3 0.16 0.08 0.09 -0.04 1.99 2.28 2wvsA1 GLU 76 HG2 0.17 -0.05 -0.51 -0.04 2.34 1.90 2wvsA1 GLU 76 HG3 0.14 -0.02 -0.60 -0.04 2.34 1.82 2wvsA1 TRP 77 H 0.60 0.63 0.20 -0.55 7.97 8.85 2wvsA1 TRP 77 HA 0.18 0.14 1.02 -0.75 4.62 5.20 2wvsA1 TRP 77 HB2 0.22 -0.07 -0.11 -0.04 3.23 3.23 2wvsA1 TRP 77 HB3 0.27 0.06 0.08 -0.04 3.23 3.60 2wvsA1 TRP 77 HD1 0.14 0.10 -0.12 -0.04 7.22 7.29 2wvsA1 TRP 77 HE1 0.11 0.02 -0.07 -0.04 10.20 10.22 2wvsA1 TRP 77 HE3 0.21 0.05 -0.02 -0.04 7.59 7.79 2wvsA1 TRP 77 HZ2 0.09 0.00 -0.10 -0.04 7.44 7.39 2wvsA1 TRP 77 HZ3 -0.12 -0.01 -0.00 -0.04 7.13 6.96 2wvsA1 TRP 77 HH2 -0.09 0.07 -0.05 -0.04 7.19 7.08 2wvsA1 ASN 78 H -0.53 0.17 0.09 -0.55 8.53 7.72 2wvsA1 ASN 78 HA -0.25 0.03 0.34 -0.75 4.76 4.13 2wvsA1 ASN 78 HB2 0.04 0.15 -0.13 -0.04 2.88 2.89 2wvsA1 ASN 78 HB3 -0.03 0.02 0.23 -0.04 2.79 2.97 2wvsA1 ASN 78 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.94 2wvsA1 ASN 78 HD22 0.13 0.07 -0.05 -0.04 7.74 7.85 2wvsA1 GLY 79 H -0.03 0.08 -0.19 -0.55 8.43 7.75 2wvsA1 GLY 79 HA2 0.02 -0.00 0.21 -0.51 4.01 3.73 2wvsA1 GLY 79 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 2wvsA1 LYS 80 H 0.15 0.35 -0.80 -0.55 8.42 7.56 2wvsA1 LYS 80 HA 0.01 0.15 0.89 -0.75 4.32 4.62 2wvsA1 LYS 80 HB2 0.04 0.05 -0.02 -0.04 1.87 1.90 2wvsA1 LYS 80 HB3 0.15 0.06 0.07 -0.04 1.79 2.03 2wvsA1 LYS 80 HG2 -0.44 0.04 -0.31 -0.04 1.46 0.71 2wvsA1 LYS 80 HG3 -0.15 -0.01 0.01 -0.04 1.46 1.27 2wvsA1 LYS 80 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.59 2wvsA1 LYS 80 HD3 -0.86 -0.03 -0.09 -0.04 1.68 0.66 2wvsA1 LYS 80 HE2 -0.15 0.00 -0.01 -0.04 2.99 2.79 2wvsA1 LYS 80 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.82 2wvsA1 VAL 81 H 0.02 0.20 0.10 -0.55 8.24 8.01 2wvsA1 VAL 81 HA 0.22 0.14 0.79 -0.75 4.13 4.52 2wvsA1 VAL 81 HB 0.08 -0.02 0.12 -0.04 2.12 2.26 2wvsA1 VAL 81 HG13 0.22 0.01 -0.14 -0.04 0.97 1.03 2wvsA1 VAL 81 HG23 0.09 0.00 -0.08 -0.04 0.95 0.92 2wvsA1 TYR 82 H 0.50 0.63 0.32 -0.55 8.29 9.20 2wvsA1 TYR 82 HA 0.08 0.09 0.77 -0.75 4.56 4.75 2wvsA1 TYR 82 HB2 0.30 0.07 0.10 -0.04 3.06 3.48 2wvsA1 TYR 82 HB3 0.08 -0.16 0.01 -0.04 2.98 2.87 2wvsA1 TYR 82 HD2 0.20 0.00 -0.03 -0.04 7.15 7.28 2wvsA1 TYR 82 HE2 0.24 0.12 -0.02 -0.04 6.85 7.14 2wvsA1 GLY 83 H 0.00 0.11 0.15 -0.55 8.43 8.14 2wvsA1 GLY 83 HA2 0.00 0.14 0.47 -0.51 4.01 4.11 2wvsA1 GLY 83 HA3 -0.07 0.02 0.29 -0.51 4.01 3.74 2wvsA1 GLY 84 H -0.28 -0.05 -0.12 -0.55 8.43 7.43 2wvsA1 GLY 84 HA2 -0.32 0.10 0.40 -0.51 4.01 3.68 2wvsA1 GLY 84 HA3 -1.05 -0.02 0.23 -0.51 4.01 2.66 2wvsA1 ALA 85 H 0.25 0.09 0.11 -0.55 8.40 8.31 2wvsA1 ALA 85 HA 0.27 0.19 0.52 -0.75 4.34 4.56 2wvsA1 ALA 85 HB3 0.44 -0.02 0.09 -0.04 1.41 1.88 2wvsA1 ALA 86 H 0.38 0.23 0.13 -0.55 8.40 8.59 2wvsA1 ALA 86 HA 0.44 0.15 0.28 -0.75 4.34 4.46 2wvsA1 ALA 86 HB3 0.36 0.02 -0.20 -0.04 1.41 1.55 2wvsA1 GLU 87 H 0.18 0.02 -0.34 -0.55 8.60 7.91 2wvsA1 GLU 87 HA -0.34 0.08 0.20 -0.75 4.29 3.48 2wvsA1 GLU 87 HB2 -1.54 -0.02 0.05 -0.04 2.09 0.54 2wvsA1 GLU 87 HB3 -0.87 -0.07 0.02 -0.04 1.99 1.04 2wvsA1 GLU 87 HG2 0.05 0.09 -0.27 -0.04 2.34 2.17 2wvsA1 GLU 87 HG3 -0.59 0.06 -0.07 -0.04 2.34 1.69 2wvsA1 TRP 88 H 0.49 0.42 -0.52 -0.55 7.97 7.81 2wvsA1 TRP 88 HA 0.09 0.11 0.80 -0.75 4.62 4.86 2wvsA1 TRP 88 HB2 0.19 0.13 0.02 -0.04 3.23 3.53 2wvsA1 TRP 88 HB3 -1.22 -0.03 0.09 -0.04 3.23 2.03 2wvsA1 TRP 88 HD1 0.21 -0.13 -0.16 -0.04 7.22 7.09 2wvsA1 TRP 88 HE1 0.42 0.01 -0.06 -0.04 10.20 10.54 2wvsA1 TRP 88 HE3 -0.56 -0.03 0.03 -0.04 7.59 6.99 2wvsA1 TRP 88 HZ2 0.60 -0.02 -0.01 -0.04 7.44 7.98 2wvsA1 TRP 88 HZ3 0.07 0.05 -0.01 -0.04 7.13 7.20 2wvsA1 TRP 88 HH2 0.23 0.01 -0.01 -0.04 7.19 7.38 2wvsA1 LEU 89 H 0.15 0.57 -0.30 -0.55 8.37 8.24 2wvsA1 LEU 89 HA 0.13 0.01 0.22 -0.75 4.35 3.96 2wvsA1 LEU 89 HB2 0.34 0.08 0.09 -0.04 1.64 2.11 2wvsA1 LEU 89 HB3 0.22 0.01 0.05 -0.04 1.64 1.88 2wvsA1 LEU 89 HG 0.02 -0.01 -0.30 -0.04 1.64 1.31 2wvsA1 LEU 89 HD13 0.19 0.01 -0.13 -0.04 0.93 0.96 2wvsA1 LEU 89 HD23 0.58 -0.03 -0.24 -0.04 0.89 1.16 2wvsA1 LYS 90 H -0.97 0.08 -0.40 -0.55 8.42 6.57 2wvsA1 LYS 90 HA -0.94 0.07 0.46 -0.75 4.32 3.15 2wvsA1 LYS 90 HB2 -2.40 -0.01 0.01 -0.04 1.87 -0.58 2wvsA1 LYS 90 HB3 -1.09 -0.07 -0.02 -0.04 1.79 0.57 2wvsA1 LYS 90 HG2 -1.01 0.02 -0.35 -0.04 1.46 0.09 2wvsA1 LYS 90 HG3 -0.66 0.13 -0.01 -0.04 1.46 0.88 2wvsA1 LYS 90 HD2 -0.78 -0.07 -0.09 -0.04 1.69 0.72 2wvsA1 LYS 90 HD3 -0.41 -0.07 -0.11 -0.04 1.68 1.05 2wvsA1 LYS 90 HE2 -0.19 0.09 -0.35 -0.04 2.99 2.50 2wvsA1 LYS 90 HE3 -0.10 0.00 -0.10 -0.04 2.99 2.76 2wvsA1 SER 91 H -0.90 0.23 -0.10 -0.55 8.46 7.15 2wvsA1 SER 91 HA -0.66 0.09 0.57 -0.75 4.49 3.74 2wvsA1 SER 91 HB2 -0.74 -0.09 0.11 -0.04 3.95 3.20 2wvsA1 SER 91 HB3 -0.88 0.03 0.10 -0.04 3.93 3.14 2wvsA1 TRP 92 H -0.71 0.28 -0.15 -0.55 7.97 6.85 2wvsA1 TRP 92 HA -0.06 0.06 0.23 -0.75 4.62 4.10 2wvsA1 TRP 92 HB2 -0.45 0.06 -0.05 -0.04 3.23 2.75 2wvsA1 TRP 92 HB3 0.02 -0.01 0.00 -0.04 3.23 3.20 2wvsA1 TRP 92 HD1 0.10 0.05 -0.30 -0.04 7.22 7.03 2wvsA1 TRP 92 HE1 0.23 0.16 -0.27 -0.04 10.20 10.29 2wvsA1 TRP 92 HE3 0.03 0.09 -0.11 -0.04 7.59 7.56 2wvsA1 TRP 92 HZ2 -0.21 -0.07 0.01 -0.04 7.44 7.13 2wvsA1 TRP 92 HZ3 -0.04 0.05 -0.05 -0.04 7.13 7.05 2wvsA1 TRP 92 HH2 -0.34 0.03 -0.02 -0.04 7.19 6.82 2wvsA1 ALA 93 H -0.36 0.57 -0.17 -0.55 8.40 7.89 2wvsA1 ALA 93 HA -0.14 0.16 0.62 -0.75 4.34 4.23 2wvsA1 ALA 93 HB3 -0.25 -0.02 0.03 -0.04 1.41 1.13 2wvsA1 LYS 94 H -0.20 0.24 -0.68 -0.55 8.42 7.23 2wvsA1 LYS 94 HA -0.21 0.06 0.27 -0.75 4.32 3.69 2wvsA1 LYS 94 HB2 0.01 0.12 0.08 -0.04 1.87 2.04 2wvsA1 LYS 94 HB3 -0.05 -0.08 0.15 -0.04 1.79 1.76 2wvsA1 LYS 94 HG2 0.04 0.06 -0.23 -0.04 1.46 1.29 2wvsA1 LYS 94 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.34 2wvsA1 LYS 94 HD2 -0.09 0.29 0.08 -0.04 1.69 1.93 2wvsA1 LYS 94 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 2wvsA1 LYS 94 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 2wvsA1 LYS 94 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.86 2wvsA1 VAL 95 H -0.39 0.36 -0.05 -0.55 8.24 7.60 2wvsA1 VAL 95 HA -0.07 0.19 0.57 -0.75 4.13 4.07 2wvsA1 VAL 95 HB -0.36 -0.13 0.04 -0.04 2.12 1.63 2wvsA1 VAL 95 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.80 2wvsA1 VAL 95 HG23 -1.04 0.01 -0.13 -0.04 0.95 -0.25 2wvsA1 PRO 96 HA -0.07 0.12 0.56 -0.51 4.44 4.54 2wvsA1 PRO 96 HB2 0.04 -0.19 0.01 -0.04 2.28 2.10 2wvsA1 PRO 96 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 2wvsA1 PRO 96 HG2 0.07 0.01 0.10 -0.04 2.03 2.17 2wvsA1 PRO 96 HG3 0.02 0.13 0.11 -0.04 2.03 2.25 2wvsA1 PRO 96 HD2 0.11 0.01 0.21 -0.04 3.68 3.97 2wvsA1 PRO 96 HD3 0.04 0.44 0.33 -0.04 3.65 4.42 2wvsA1 ALA 97 H -0.03 0.20 0.16 -0.55 8.40 8.19 2wvsA1 ALA 97 HA 0.03 0.07 0.33 -0.75 4.34 4.02 2wvsA1 ALA 97 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 2wvsA1 ASP 98 H 0.04 0.12 -0.06 -0.55 8.40 7.94 2wvsA1 ASP 98 HA 0.06 0.09 0.31 -0.75 4.63 4.33 2wvsA1 ASP 98 HB2 0.06 -0.01 0.04 -0.04 2.71 2.76 2wvsA1 ASP 98 HB3 0.06 0.07 0.04 -0.04 2.70 2.83 2wvsA1 GLU 99 H 0.08 0.04 -0.36 -0.55 8.60 7.81 2wvsA1 GLU 99 HA 0.11 0.07 0.39 -0.75 4.29 4.10 2wvsA1 GLU 99 HB2 0.15 -0.01 0.05 -0.04 2.09 2.24 2wvsA1 GLU 99 HB3 0.15 0.03 0.07 -0.04 1.99 2.19 2wvsA1 GLU 99 HG2 0.40 0.01 -0.19 -0.04 2.34 2.53 2wvsA1 GLU 99 HG3 0.42 -0.02 -0.09 -0.04 2.34 2.60 2wvsA1 TRP 100 H 0.18 0.66 -0.09 -0.55 7.97 8.18 2wvsA1 TRP 100 HA -0.14 0.02 0.40 -0.75 4.62 4.14 2wvsA1 TRP 100 HB2 -0.27 0.04 -0.05 -0.04 3.23 2.91 2wvsA1 TRP 100 HB3 -0.14 0.05 0.04 -0.04 3.23 3.14 2wvsA1 TRP 100 HD1 -0.08 0.10 -0.19 -0.04 7.22 7.00 2wvsA1 TRP 100 HE1 0.00 -0.17 -0.06 -0.04 10.20 9.93 2wvsA1 TRP 100 HE3 -0.90 0.09 -0.08 -0.04 7.59 6.66 2wvsA1 TRP 100 HZ2 0.15 -0.18 -0.08 -0.04 7.44 7.29 2wvsA1 TRP 100 HZ3 -0.55 0.07 -0.18 -0.04 7.13 6.43 2wvsA1 TRP 100 HH2 0.09 0.03 -0.05 -0.04 7.19 7.22 2wvsA1 LEU 101 H 0.05 0.75 -0.10 -0.55 8.37 8.51 2wvsA1 LEU 101 HA -0.20 -0.06 0.35 -0.75 4.35 3.69 2wvsA1 LEU 101 HB2 -0.12 0.11 0.09 -0.04 1.64 1.68 2wvsA1 LEU 101 HB3 -0.16 -0.04 0.05 -0.04 1.64 1.44 2wvsA1 LEU 101 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 2wvsA1 LEU 101 HD13 -0.76 -0.00 -0.04 -0.04 0.93 0.09 2wvsA1 LEU 101 HD23 -0.15 0.02 -0.07 -0.04 0.89 0.64 2wvsA1 LYS 102 H -0.01 0.48 -0.20 -0.55 8.42 8.13 2wvsA1 LYS 102 HA -0.01 0.00 0.45 -0.75 4.32 4.01 2wvsA1 LYS 102 HB2 0.04 0.12 0.19 -0.04 1.87 2.17 2wvsA1 LYS 102 HB3 0.02 0.09 0.02 -0.04 1.79 1.88 2wvsA1 LYS 102 HG2 0.00 -0.04 0.01 -0.04 1.46 1.40 2wvsA1 LYS 102 HG3 0.02 -0.02 0.07 -0.04 1.46 1.50 2wvsA1 LYS 102 HD2 0.06 0.02 0.01 -0.04 1.69 1.74 2wvsA1 LYS 102 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 2wvsA1 LYS 102 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2wvsA1 LYS 102 HE3 0.06 0.06 -0.07 -0.04 2.99 3.00 2wvsA1 LEU 103 H -0.26 0.49 -0.41 -0.55 8.37 7.65 2wvsA1 LEU 103 HA -0.14 0.03 0.40 -0.75 4.35 3.89 2wvsA1 LEU 103 HB2 -0.62 0.02 0.07 -0.04 1.64 1.07 2wvsA1 LEU 103 HB3 -0.33 -0.07 0.06 -0.04 1.64 1.25 2wvsA1 LEU 103 HG -0.41 0.16 0.10 -0.04 1.64 1.45 2wvsA1 LEU 103 HD13 -1.31 -0.01 -0.03 -0.04 0.93 -0.47 2wvsA1 LEU 103 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 2wvsA1 MET 104 H -0.26 0.68 -0.17 -0.55 8.47 8.17 2wvsA1 MET 104 HA -0.30 -0.09 0.50 -0.75 4.52 3.88 2wvsA1 MET 104 HB2 -0.06 0.11 0.06 -0.04 2.15 2.22 2wvsA1 MET 104 HB3 -0.03 0.08 -0.09 -0.04 2.03 1.96 2wvsA1 MET 104 HG2 -0.41 -0.09 -0.05 -0.04 2.63 2.04 2wvsA1 MET 104 HG3 -0.35 -0.02 0.08 -0.04 2.56 2.23 2wvsA1 MET 104 HE3 0.11 0.02 -0.01 -0.04 2.10 2.18 2wvsA1 ASP 105 H -0.05 0.60 -0.19 -0.55 8.40 8.21 2wvsA1 ASP 105 HA 0.01 0.06 0.45 -0.75 4.63 4.40 2wvsA1 ASP 105 HB2 -0.02 0.12 0.14 -0.04 2.71 2.91 2wvsA1 ASP 105 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 2wvsA1 GLN 106 H -0.04 0.54 -0.31 -0.55 8.47 8.11 2wvsA1 GLN 106 HA -0.01 0.19 0.86 -0.75 4.36 4.65 2wvsA1 GLN 106 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 2wvsA1 GLN 106 HB3 -0.04 -0.07 0.12 -0.04 2.02 1.99 2wvsA1 GLN 106 HG2 -0.03 0.02 -0.07 -0.04 2.40 2.28 2wvsA1 GLN 106 HG3 -0.03 -0.02 -0.13 -0.04 2.39 2.16 2wvsA1 GLN 106 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.81 2wvsA1 GLN 106 HE22 -0.04 0.03 -0.07 -0.04 7.69 7.57 2wvsA1 TRP 107 H 0.11 0.33 -0.09 -0.55 7.97 7.77 2wvsA1 TRP 107 HA -0.21 -0.04 0.52 -0.75 4.62 4.13 2wvsA1 TRP 107 HB2 -0.39 -0.06 0.10 -0.04 3.23 2.84 2wvsA1 TRP 107 HB3 -0.17 0.11 0.26 -0.04 3.23 3.38 2wvsA1 TRP 107 HD1 -0.02 -0.03 -0.07 -0.04 7.22 7.07 2wvsA1 TRP 107 HE1 -0.34 0.01 -0.06 -0.04 10.20 9.76 2wvsA1 TRP 107 HE3 -0.46 0.01 -0.11 -0.04 7.59 7.00 2wvsA1 TRP 107 HZ2 -1.55 -0.00 -0.09 -0.04 7.44 5.75 2wvsA1 TRP 107 HZ3 -0.62 0.09 -0.13 -0.04 7.13 6.43 2wvsA1 TRP 107 HH2 -2.62 -0.07 -0.16 -0.04 7.19 4.30 2wvsA1 ASN 108 H -0.48 0.17 0.06 -0.55 8.53 7.73 2wvsA1 ASN 108 HA -0.04 0.06 0.57 -0.75 4.76 4.60 2wvsA1 ASN 108 HB2 -0.00 0.10 -0.42 -0.04 2.88 2.51 2wvsA1 ASN 108 HB3 -0.06 -0.01 0.09 -0.04 2.79 2.76 2wvsA1 ASN 108 HD21 0.03 0.01 -0.02 -0.04 7.03 7.00 2wvsA1 ASN 108 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2wvsA1 PRO 109 HA -0.27 0.06 0.43 -0.51 4.44 4.15 2wvsA1 PRO 109 HB2 -0.01 -0.07 0.01 -0.04 2.28 2.17 2wvsA1 PRO 109 HB3 -0.47 0.19 0.04 -0.04 2.02 1.75 2wvsA1 PRO 109 HG2 -1.40 0.04 0.04 -0.04 2.03 0.67 2wvsA1 PRO 109 HG3 -1.33 -0.01 0.01 -0.04 2.03 0.67 2wvsA1 PRO 109 HD2 -1.16 0.13 -0.01 -0.04 3.68 2.60 2wvsA1 PRO 109 HD3 -2.03 0.03 -0.04 -0.04 3.65 1.57 2wvsA1 THR 110 H -0.07 0.44 0.47 -0.55 8.28 8.57 2wvsA1 THR 110 HA 0.12 0.05 0.32 -0.75 4.39 4.12 2wvsA1 THR 110 HB 0.00 0.12 0.22 -0.04 4.32 4.62 2wvsA1 THR 110 HG23 -0.00 -0.03 0.03 -0.04 1.22 1.18 2wvsA1 LYS 111 H 0.03 0.44 -0.05 -0.55 8.42 8.28 2wvsA1 LYS 111 HA 0.05 0.15 0.63 -0.75 4.32 4.40 2wvsA1 LYS 111 HB2 0.04 -0.04 -0.27 -0.04 1.87 1.57 2wvsA1 LYS 111 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.73 2wvsA1 LYS 111 HG2 0.02 0.05 -0.08 -0.04 1.46 1.41 2wvsA1 LYS 111 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.35 2wvsA1 LYS 111 HD2 0.00 -0.11 -0.11 -0.04 1.69 1.43 2wvsA1 LYS 111 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2wvsA1 LYS 111 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2wvsA1 LYS 111 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2wvsA1 PHE 112 H 0.18 0.56 -0.23 -0.55 8.34 8.30 2wvsA1 PHE 112 HA -0.04 0.10 0.44 -0.75 4.62 4.37 2wvsA1 PHE 112 HB2 -0.00 -0.06 0.12 -0.04 3.15 3.18 2wvsA1 PHE 112 HB3 -0.07 0.13 0.13 -0.04 3.06 3.20 2wvsA1 PHE 112 HD2 -0.52 0.06 -0.06 -0.04 7.28 6.72 2wvsA1 PHE 112 HE2 -1.20 -0.00 -0.07 -0.04 7.38 6.07 2wvsA1 PHE 112 HZ -0.37 0.02 -0.04 -0.04 7.32 6.89 2wvsA1 ASP 113 H -0.63 0.21 0.10 -0.55 8.40 7.54 2wvsA1 ASP 113 HA -0.44 0.12 0.58 -0.75 4.63 4.14 2wvsA1 ASP 113 HB2 -0.10 0.23 -0.03 -0.04 2.71 2.77 2wvsA1 ASP 113 HB3 -0.08 -0.01 0.17 -0.04 2.70 2.74 2wvsA1 ALA 114 H -0.87 0.26 0.02 -0.55 8.40 7.25 2wvsA1 ALA 114 HA -0.88 0.05 0.37 -0.75 4.34 3.13 2wvsA1 ALA 114 HB3 -0.26 0.05 -0.06 -0.04 1.41 1.10 2wvsA1 LYS 115 H -0.20 0.11 -0.19 -0.55 8.42 7.58 2wvsA1 LYS 115 HA -0.09 0.14 0.44 -0.75 4.32 4.06 2wvsA1 LYS 115 HB2 -0.07 -0.02 0.03 -0.04 1.87 1.77 2wvsA1 LYS 115 HB3 -0.04 0.08 0.01 -0.04 1.79 1.79 2wvsA1 LYS 115 HG2 -0.06 0.06 0.02 -0.04 1.46 1.43 2wvsA1 LYS 115 HG3 -0.08 -0.06 0.03 -0.04 1.46 1.31 2wvsA1 LYS 115 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.66 2wvsA1 LYS 115 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.65 2wvsA1 LYS 115 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2wvsA1 LYS 115 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 2wvsA1 LYS 116 H -0.07 0.17 -0.22 -0.55 8.42 7.75 2wvsA1 LYS 116 HA 0.02 0.10 0.57 -0.75 4.32 4.25 2wvsA1 LYS 116 HB2 0.05 0.07 0.18 -0.04 1.87 2.13 2wvsA1 LYS 116 HB3 0.20 0.01 -0.09 -0.04 1.79 1.86 2wvsA1 LYS 116 HG2 0.02 0.00 0.06 -0.04 1.46 1.50 2wvsA1 LYS 116 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 2wvsA1 LYS 116 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 2wvsA1 LYS 116 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2wvsA1 LYS 116 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2wvsA1 LYS 116 HE3 0.08 0.07 0.02 -0.04 2.99 3.11 2wvsA1 TRP 117 H 0.38 0.43 -0.01 -0.55 7.97 8.23 2wvsA1 TRP 117 HA -0.01 0.01 0.53 -0.75 4.62 4.40 2wvsA1 TRP 117 HB2 -0.20 0.19 0.13 -0.04 3.23 3.31 2wvsA1 TRP 117 HB3 0.06 -0.01 -0.08 -0.04 3.23 3.16 2wvsA1 TRP 117 HD1 -0.05 -0.02 0.03 -0.04 7.22 7.13 2wvsA1 TRP 117 HE1 -0.18 0.42 0.09 -0.04 10.20 10.49 2wvsA1 TRP 117 HE3 0.26 0.03 -0.09 -0.04 7.59 7.76 2wvsA1 TRP 117 HZ2 -0.91 -0.01 -0.15 -0.04 7.44 6.32 2wvsA1 TRP 117 HZ3 0.07 -0.03 -0.10 -0.04 7.13 7.04 2wvsA1 TRP 117 HH2 -2.01 -0.02 -0.10 -0.04 7.19 5.01 2wvsA1 ALA 118 H -0.00 0.43 -0.23 -0.55 8.40 8.05 2wvsA1 ALA 118 HA 0.29 0.04 0.41 -0.75 4.34 4.33 2wvsA1 ALA 118 HB3 -0.06 0.03 -0.08 -0.04 1.41 1.26 2wvsA1 LYS 119 H 0.02 0.32 -0.25 -0.55 8.42 7.95 2wvsA1 LYS 119 HA 0.01 0.09 0.38 -0.75 4.32 4.04 2wvsA1 LYS 119 HB2 -0.00 0.03 0.23 -0.04 1.87 2.09 2wvsA1 LYS 119 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 2wvsA1 LYS 119 HG2 -0.00 0.07 0.05 -0.04 1.46 1.54 2wvsA1 LYS 119 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 2wvsA1 LYS 119 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2wvsA1 LYS 119 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 2wvsA1 LYS 119 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2wvsA1 LYS 119 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2wvsA1 MET 120 H -0.05 0.51 -0.14 -0.55 8.47 8.24 2wvsA1 MET 120 HA -0.13 0.03 0.47 -0.75 4.52 4.14 2wvsA1 MET 120 HB2 -0.25 0.02 0.12 -0.04 2.15 2.00 2wvsA1 MET 120 HB3 -0.36 0.11 0.10 -0.04 2.03 1.84 2wvsA1 MET 120 HG2 -0.44 0.02 -0.15 -0.04 2.63 2.02 2wvsA1 MET 120 HG3 -0.35 -0.03 0.00 -0.04 2.56 2.14 2wvsA1 MET 120 HE3 -0.83 -0.02 -0.15 -0.04 2.10 1.06 2wvsA1 ALA 121 H -0.02 0.43 -0.29 -0.55 8.40 7.98 2wvsA1 ALA 121 HA -0.12 -0.01 0.49 -0.75 4.34 3.93 2wvsA1 ALA 121 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 2wvsA1 LYS 122 H 0.01 0.48 -0.18 -0.55 8.42 8.17 2wvsA1 LYS 122 HA -0.00 0.15 0.33 -0.75 4.32 4.04 2wvsA1 LYS 122 HB2 0.01 0.07 0.21 -0.04 1.87 2.12 2wvsA1 LYS 122 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.72 2wvsA1 LYS 122 HG2 0.01 0.08 0.06 -0.04 1.46 1.57 2wvsA1 LYS 122 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 2wvsA1 LYS 122 HD2 -0.01 -0.08 -0.00 -0.04 1.69 1.56 2wvsA1 LYS 122 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2wvsA1 LYS 122 HE2 -0.03 -0.08 0.01 -0.04 2.99 2.86 2wvsA1 LYS 122 HE3 -0.03 0.08 0.04 -0.04 2.99 3.04 2wvsA1 GLU 123 H -0.03 0.48 -0.17 -0.55 8.60 8.34 2wvsA1 GLU 123 HA -0.00 0.07 0.39 -0.75 4.29 4.00 2wvsA1 GLU 123 HB2 -0.04 0.08 0.13 -0.04 2.09 2.22 2wvsA1 GLU 123 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.86 2wvsA1 GLU 123 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.29 2wvsA1 GLU 123 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.30 2wvsA1 MET 124 H -0.03 0.30 -0.36 -0.55 8.47 7.83 2wvsA1 MET 124 HA 0.03 0.11 0.74 -0.75 4.52 4.65 2wvsA1 MET 124 HB2 -0.04 -0.05 0.13 -0.04 2.15 2.15 2wvsA1 MET 124 HB3 -0.03 0.05 0.12 -0.04 2.03 2.13 2wvsA1 MET 124 HG2 0.06 0.03 -0.14 -0.04 2.63 2.55 2wvsA1 MET 124 HG3 0.07 -0.04 0.15 -0.04 2.56 2.70 2wvsA1 MET 124 HE3 0.14 0.00 -0.05 -0.04 2.10 2.14 2wvsA1 GLY 125 H 0.02 0.31 -0.44 -0.55 8.43 7.78 2wvsA1 GLY 125 HA2 0.05 0.12 0.28 -0.51 4.01 3.96 2wvsA1 GLY 125 HA3 0.16 0.02 0.50 -0.51 4.01 4.18 2wvsA1 THR 126 H 0.01 0.20 -0.10 -0.55 8.28 7.84 2wvsA1 THR 126 HA 0.02 0.14 0.42 -0.75 4.39 4.22 2wvsA1 THR 126 HB -0.14 -0.07 -0.09 -0.04 4.32 3.98 2wvsA1 THR 126 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.02 2wvsA1 LYS 127 H 0.01 0.77 0.42 -0.55 8.42 9.07 2wvsA1 LYS 127 HA -0.03 0.21 0.85 -0.75 4.32 4.60 2wvsA1 LYS 127 HB2 0.17 0.03 0.17 -0.04 1.87 2.19 2wvsA1 LYS 127 HB3 0.01 -0.09 0.21 -0.04 1.79 1.88 2wvsA1 LYS 127 HG2 0.06 0.13 0.04 -0.04 1.46 1.64 2wvsA1 LYS 127 HG3 -0.04 0.03 0.19 -0.04 1.46 1.60 2wvsA1 LYS 127 HD2 -0.14 -0.05 0.09 -0.04 1.69 1.54 2wvsA1 LYS 127 HD3 -0.16 0.10 -0.10 -0.04 1.68 1.48 2wvsA1 LYS 127 HE2 -1.05 0.04 0.01 -0.04 2.99 1.95 2wvsA1 LYS 127 HE3 -0.57 -0.04 0.04 -0.04 2.99 2.38 2wvsA1 TYR 128 H -0.15 0.15 0.09 -0.55 8.29 7.83 2wvsA1 TYR 128 HA -0.25 0.22 0.61 -0.75 4.56 4.38 2wvsA1 TYR 128 HB2 -0.54 0.02 -0.10 -0.04 3.06 2.40 2wvsA1 TYR 128 HB3 -0.27 0.18 -0.39 -0.04 2.98 2.46 2wvsA1 TYR 128 HD2 -0.76 0.01 -0.38 -0.04 7.15 5.97 2wvsA1 TYR 128 HE2 -0.30 -0.03 -0.52 -0.04 6.85 5.97 2wvsA1 VAL 129 H -0.27 0.67 0.25 -0.55 8.24 8.34 2wvsA1 VAL 129 HA -0.37 0.20 1.10 -0.75 4.13 4.31 2wvsA1 VAL 129 HB -0.71 0.01 0.01 -0.04 2.12 1.39 2wvsA1 VAL 129 HG13 -0.09 -0.03 -0.31 -0.04 0.97 0.49 2wvsA1 VAL 129 HG23 -0.70 0.00 -0.22 -0.04 0.95 -0.00 2wvsA1 LYS 130 H -0.33 0.64 0.35 -0.55 8.42 8.52 2wvsA1 LYS 130 HA -0.07 0.27 0.88 -0.75 4.32 4.64 2wvsA1 LYS 130 HB2 -1.58 -0.09 0.06 -0.04 1.87 0.22 2wvsA1 LYS 130 HB3 -0.64 -0.06 -0.14 -0.04 1.79 0.92 2wvsA1 LYS 130 HG2 -0.09 0.03 -0.28 -0.04 1.46 1.08 2wvsA1 LYS 130 HG3 -0.49 0.09 -0.15 -0.04 1.46 0.88 2wvsA1 LYS 130 HD2 -0.15 0.08 -0.23 -0.04 1.69 1.34 2wvsA1 LYS 130 HD3 -1.03 -0.06 -0.19 -0.04 1.68 0.37 2wvsA1 LYS 130 HE2 -0.72 -0.03 -0.21 -0.04 2.99 1.99 2wvsA1 LYS 130 HE3 -0.10 -0.05 -0.27 -0.04 2.99 2.53 2wvsA1 ILE 131 H 0.16 0.55 0.37 -0.55 8.25 8.78 2wvsA1 ILE 131 HA 0.26 0.20 1.01 -0.75 4.18 4.89 2wvsA1 ILE 131 HB 0.25 0.02 0.09 -0.04 1.89 2.20 2wvsA1 ILE 131 HG12 0.38 -0.01 -0.17 -0.04 1.49 1.66 2wvsA1 ILE 131 HG13 0.18 -0.03 -0.47 -0.04 1.21 0.85 2wvsA1 ILE 131 HG23 0.28 0.00 -0.17 -0.04 0.93 1.01 2wvsA1 ILE 131 HD13 0.40 0.01 -0.11 -0.04 0.88 1.14 2wvsA1 THR 132 H 0.20 0.49 0.27 -0.55 8.28 8.70 2wvsA1 THR 132 HA 0.19 0.03 0.52 -0.75 4.39 4.38 2wvsA1 THR 132 HB -0.04 -0.10 -0.12 -0.04 4.32 4.02 2wvsA1 THR 132 HG23 -0.70 0.07 0.07 -0.04 1.22 0.62 2wvsA1 THR 133 H 0.23 0.78 0.39 -0.55 8.28 9.14 2wvsA1 THR 133 HA 0.07 0.01 0.57 -0.75 4.39 4.28 2wvsA1 THR 133 HB -0.33 -0.10 0.11 -0.04 4.32 3.96 2wvsA1 THR 133 HG23 -0.68 0.04 0.08 -0.04 1.22 0.62 2wvsA1 LYS 134 H 0.17 0.23 -0.03 -0.55 8.42 8.24 2wvsA1 LYS 134 HA 0.02 0.27 0.56 -0.75 4.32 4.42 2wvsA1 LYS 134 HB2 0.14 0.06 -0.15 -0.04 1.87 1.88 2wvsA1 LYS 134 HB3 -0.20 -0.05 0.01 -0.04 1.79 1.51 2wvsA1 LYS 134 HG2 -0.17 0.15 -0.25 -0.04 1.46 1.15 2wvsA1 LYS 134 HG3 -0.06 -0.13 -0.31 -0.04 1.46 0.92 2wvsA1 LYS 134 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 2wvsA1 LYS 134 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.53 2wvsA1 LYS 134 HE2 -0.56 -0.07 -0.06 -0.04 2.99 2.27 2wvsA1 LYS 134 HE3 -0.56 0.11 -0.05 -0.04 2.99 2.44 2wvsA1 HIS 135 H 0.13 0.16 0.07 -0.55 8.41 8.23 2wvsA1 HIS 135 HA 0.03 0.21 0.75 -0.75 4.63 4.87 2wvsA1 HIS 135 HB2 0.11 0.09 0.02 -0.04 3.26 3.44 2wvsA1 HIS 135 HB3 0.08 -0.12 0.08 -0.04 3.20 3.19 2wvsA1 HIS 135 HD2 -0.51 0.07 -0.07 -0.04 6.97 6.42 2wvsA1 HIS 135 HE1 -0.66 0.04 -0.06 -0.04 7.75 7.03 2wvsA1 HIS 136 H -0.80 0.12 0.10 -0.55 8.41 7.29 2wvsA1 HIS 136 HA -0.83 0.41 0.35 -0.75 4.63 3.81 2wvsA1 HIS 136 HB2 -2.07 -0.02 0.07 -0.04 3.26 1.20 2wvsA1 HIS 136 HB3 -3.04 0.03 -0.02 -0.04 3.20 0.12 2wvsA1 HIS 136 HD2 -1.94 0.01 -0.02 -0.04 6.97 4.98 2wvsA1 HIS 136 HE1 -0.22 -0.08 -0.06 -0.04 7.75 7.34 2wvsA1 GLU 137 H -0.17 0.01 -0.24 -0.55 8.60 7.66 2wvsA1 GLU 137 HA 0.19 0.08 0.27 -0.75 4.29 4.07 2wvsA1 GLU 137 HB2 0.45 0.09 -0.02 -0.04 2.09 2.57 2wvsA1 GLU 137 HB3 0.25 0.03 0.06 -0.04 1.99 2.28 2wvsA1 GLU 137 HG2 0.27 -0.05 0.02 -0.04 2.34 2.54 2wvsA1 GLU 137 HG3 0.20 -0.08 -0.02 -0.04 2.34 2.40 2wvsA1 GLY 138 H -0.03 0.34 -0.40 -0.55 8.43 7.79 2wvsA1 GLY 138 HA2 -0.02 0.15 0.21 -0.51 4.01 3.84 2wvsA1 GLY 138 HA3 0.04 0.01 0.45 -0.51 4.01 4.00 2wvsA1 PHE 139 H 0.15 -0.16 -0.17 -0.55 8.34 7.61 2wvsA1 PHE 139 HA -0.09 0.40 0.67 -0.75 4.62 4.85 2wvsA1 PHE 139 HB2 -0.14 0.06 -0.05 -0.04 3.15 2.98 2wvsA1 PHE 139 HB3 -0.17 -0.26 0.07 -0.04 3.06 2.67 2wvsA1 PHE 139 HD2 -0.40 -0.10 -0.18 -0.04 7.28 6.56 2wvsA1 PHE 139 HE2 -1.16 0.06 -0.33 -0.04 7.38 5.92 2wvsA1 PHE 139 HZ -1.44 0.05 -0.13 -0.04 7.32 5.75 2wvsA1 CYS 140 H -0.74 0.42 0.44 -0.55 8.50 8.07 2wvsA1 CYS 140 HA -0.38 0.31 0.84 -0.75 4.58 4.60 2wvsA1 CYS 140 HB2 -1.01 -0.02 0.27 -0.04 2.97 2.18 2wvsA1 CYS 140 HB3 -1.84 -0.05 0.19 -0.04 2.97 1.23 2wvsA1 LEU 141 H -0.04 0.68 0.41 -0.55 8.37 8.88 2wvsA1 LEU 141 HA -0.44 0.11 0.79 -0.75 4.35 4.06 2wvsA1 LEU 141 HB2 0.07 0.08 0.20 -0.04 1.64 1.95 2wvsA1 LEU 141 HB3 0.01 -0.16 0.19 -0.04 1.64 1.64 2wvsA1 LEU 141 HG -0.10 0.09 0.08 -0.04 1.64 1.67 2wvsA1 LEU 141 HD13 0.24 0.03 0.03 -0.04 0.93 1.18 2wvsA1 LEU 141 HD23 -0.34 -0.01 -0.11 -0.04 0.89 0.39 2wvsA1 TRP 142 H -0.07 0.20 -0.06 -0.55 7.97 7.49 2wvsA1 TRP 142 HA -0.01 0.09 0.75 -0.75 4.62 4.70 2wvsA1 TRP 142 HB2 0.22 0.09 0.04 -0.04 3.23 3.54 2wvsA1 TRP 142 HB3 -0.07 -0.03 -0.05 -0.04 3.23 3.04 2wvsA1 TRP 142 HD1 0.12 0.11 -0.33 -0.04 7.22 7.09 2wvsA1 TRP 142 HE1 0.09 0.00 -0.10 -0.04 10.20 10.15 2wvsA1 TRP 142 HE3 -0.15 -0.10 0.14 -0.04 7.59 7.43 2wvsA1 TRP 142 HZ2 0.08 0.01 0.01 -0.04 7.44 7.50 2wvsA1 TRP 142 HZ3 -0.07 0.08 -0.28 -0.04 7.13 6.82 2wvsA1 TRP 142 HH2 0.15 0.03 -0.08 -0.04 7.19 7.25 2wvsA1 PRO 143 HA -0.28 0.01 0.36 -0.51 4.44 4.02 2wvsA1 PRO 143 HB2 -0.04 0.10 0.16 -0.04 2.28 2.46 2wvsA1 PRO 143 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 2wvsA1 PRO 143 HG2 0.11 0.07 0.07 -0.04 2.03 2.24 2wvsA1 PRO 143 HG3 0.07 0.07 0.07 -0.04 2.03 2.21 2wvsA1 PRO 143 HD2 0.35 0.10 0.13 -0.04 3.68 4.22 2wvsA1 PRO 143 HD3 0.14 0.05 0.16 -0.04 3.65 3.96 2wvsA1 SER 144 H -1.08 0.42 0.18 -0.55 8.46 7.44 2wvsA1 SER 144 HA 0.10 0.03 0.33 -0.75 4.49 4.20 2wvsA1 SER 144 HB2 -1.17 0.04 0.11 -0.04 3.95 2.90 2wvsA1 SER 144 HB3 -0.40 0.03 0.06 -0.04 3.93 3.58 2wvsA1 LYS 145 H 0.06 0.13 0.18 -0.55 8.42 8.24 2wvsA1 LYS 145 HA -0.16 0.20 0.61 -0.75 4.32 4.21 2wvsA1 LYS 145 HB2 -0.61 -0.02 0.06 -0.04 1.87 1.26 2wvsA1 LYS 145 HB3 -0.36 0.00 0.12 -0.04 1.79 1.51 2wvsA1 LYS 145 HG2 -0.09 0.05 0.05 -0.04 1.46 1.43 2wvsA1 LYS 145 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 2wvsA1 LYS 145 HD2 -0.12 -0.01 0.02 -0.04 1.69 1.54 2wvsA1 LYS 145 HD3 -0.03 0.02 0.02 -0.04 1.68 1.64 2wvsA1 LYS 145 HE2 -0.20 -0.02 -0.00 -0.04 2.99 2.72 2wvsA1 LYS 145 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2wvsA1 TYR 146 H 0.08 -0.03 -0.35 -0.55 8.29 7.44 2wvsA1 TYR 146 HA 0.06 0.20 0.44 -0.75 4.56 4.50 2wvsA1 TYR 146 HB2 -0.03 -0.02 -0.01 -0.04 3.06 2.96 2wvsA1 TYR 146 HB3 0.10 0.02 0.10 -0.04 2.98 3.16 2wvsA1 TYR 146 HD2 0.07 -0.03 -0.03 -0.04 7.15 7.11 2wvsA1 TYR 146 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 2wvsA1 THR 147 H -0.01 0.39 -0.28 -0.55 8.28 7.83 2wvsA1 THR 147 HA 0.03 0.12 0.49 -0.75 4.39 4.27 2wvsA1 THR 147 HB 0.34 0.15 -0.08 -0.04 4.32 4.69 2wvsA1 THR 147 HG23 0.03 -0.00 -0.21 -0.04 1.22 1.00 2wvsA1 LYS 148 H -0.29 0.14 0.13 -0.55 8.42 7.85 2wvsA1 LYS 148 HA -0.15 0.21 0.54 -0.75 4.32 4.16 2wvsA1 LYS 148 HB2 -0.21 0.04 0.08 -0.04 1.87 1.75 2wvsA1 LYS 148 HB3 -0.19 0.04 0.05 -0.04 1.79 1.65 2wvsA1 LYS 148 HG2 -0.65 -0.08 0.13 -0.04 1.46 0.81 2wvsA1 LYS 148 HG3 -1.00 0.02 -0.09 -0.04 1.46 0.35 2wvsA1 LYS 148 HD2 -0.19 0.03 0.00 -0.04 1.69 1.49 2wvsA1 LYS 148 HD3 -0.22 0.01 0.02 -0.04 1.68 1.45 2wvsA1 LYS 148 HE2 -0.22 -0.00 0.02 -0.04 2.99 2.74 2wvsA1 LYS 148 HE3 -0.40 -0.01 -0.02 -0.04 2.99 2.53 2wvsA1 TYR 149 H -0.25 0.02 -0.10 -0.55 8.29 7.41 2wvsA1 TYR 149 HA 0.03 0.16 0.54 -0.75 4.56 4.54 2wvsA1 TYR 149 HB2 0.02 0.09 0.19 -0.04 3.06 3.33 2wvsA1 TYR 149 HB3 0.10 -0.04 0.07 -0.04 2.98 3.06 2wvsA1 TYR 149 HD2 0.04 0.05 -0.00 -0.04 7.15 7.19 2wvsA1 TYR 149 HE2 0.02 0.09 0.02 -0.04 6.85 6.95 2wvsA1 THR 150 H -0.02 0.59 0.15 -0.55 8.28 8.44 2wvsA1 THR 150 HA -0.61 0.01 0.92 -0.75 4.39 3.96 2wvsA1 THR 150 HB -0.55 0.13 0.16 -0.04 4.32 4.02 2wvsA1 THR 150 HG23 -0.35 0.04 -0.31 -0.04 1.22 0.56 2wvsA1 VAL 151 H -0.55 0.48 0.14 -0.55 8.24 7.76 2wvsA1 VAL 151 HA 0.02 0.01 0.34 -0.75 4.13 3.75 2wvsA1 VAL 151 HB 0.10 0.21 -0.17 -0.04 2.12 2.22 2wvsA1 VAL 151 HG13 -0.16 0.00 0.11 -0.04 0.97 0.89 2wvsA1 VAL 151 HG23 -0.12 -0.01 -0.27 -0.04 0.95 0.51 2wvsA1 ALA 152 H -0.10 -0.02 -0.49 -0.55 8.40 7.24 2wvsA1 ALA 152 HA 0.01 0.25 0.52 -0.75 4.34 4.37 2wvsA1 ALA 152 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 2wvsA1 ASN 153 H 0.00 0.41 -0.10 -0.55 8.53 8.29 2wvsA1 ASN 153 HA 0.01 0.19 0.78 -0.75 4.76 4.98 2wvsA1 ASN 153 HB2 0.00 0.11 0.25 -0.04 2.88 3.20 2wvsA1 ASN 153 HB3 0.01 -0.07 0.20 -0.04 2.79 2.89 2wvsA1 ASN 153 HD21 -0.08 -0.07 0.06 -0.04 7.03 6.90 2wvsA1 ASN 153 HD22 -0.09 0.49 0.30 -0.04 7.74 8.40 2wvsA1 THR 154 H 0.10 0.25 -0.46 -0.55 8.28 7.61 2wvsA1 THR 154 HA 0.09 0.23 0.79 -0.75 4.39 4.76 2wvsA1 THR 154 HB 0.31 0.28 0.26 -0.04 4.32 5.13 2wvsA1 THR 154 HG23 0.07 -0.04 -0.03 -0.04 1.22 1.18 2wvsA1 PRO 155 HA 0.04 0.05 0.39 -0.51 4.44 4.42 2wvsA1 PRO 155 HB2 0.06 0.01 -0.03 -0.04 2.28 2.28 2wvsA1 PRO 155 HB3 0.03 -0.04 0.08 -0.04 2.02 2.06 2wvsA1 PRO 155 HG2 0.04 0.11 -0.00 -0.04 2.03 2.13 2wvsA1 PRO 155 HG3 0.03 -0.02 0.10 -0.04 2.03 2.10 2wvsA1 PRO 155 HD2 0.12 0.27 0.21 -0.04 3.68 4.23 2wvsA1 PRO 155 HD3 0.06 0.10 0.20 -0.04 3.65 3.97 2wvsA1 TYR 156 H 0.26 0.28 -0.23 -0.55 8.29 8.05 2wvsA1 TYR 156 HA 0.01 0.06 0.47 -0.75 4.56 4.35 2wvsA1 TYR 156 HB2 -0.05 0.05 0.04 -0.04 3.06 3.06 2wvsA1 TYR 156 HB3 0.19 0.01 -0.05 -0.04 2.98 3.09 2wvsA1 TYR 156 HD2 0.00 0.02 -0.18 -0.04 7.15 6.95 2wvsA1 TYR 156 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 2wvsA1 LYS 157 H 0.19 0.26 -0.16 -0.55 8.42 8.15 2wvsA1 LYS 157 HA 0.06 0.13 0.44 -0.75 4.32 4.20 2wvsA1 LYS 157 HB2 -0.07 0.09 -0.08 -0.04 1.87 1.77 2wvsA1 LYS 157 HB3 -0.01 -0.12 -0.03 -0.04 1.79 1.59 2wvsA1 LYS 157 HG2 0.01 0.14 0.01 -0.04 1.46 1.58 2wvsA1 LYS 157 HG3 0.00 0.14 -0.37 -0.04 1.46 1.20 2wvsA1 LYS 157 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 2wvsA1 LYS 157 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.52 2wvsA1 LYS 157 HE2 -0.01 0.10 0.00 -0.04 2.99 3.03 2wvsA1 LYS 157 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 2wvsA1 ARG 158 H -0.14 0.62 -0.11 -0.55 8.46 8.27 2wvsA1 ARG 158 HA 0.02 0.01 0.26 -0.75 4.34 3.88 2wvsA1 ARG 158 HB2 0.07 -0.00 -0.01 -0.04 1.90 1.92 2wvsA1 ARG 158 HB3 0.14 -0.07 -0.12 -0.04 1.80 1.71 2wvsA1 ARG 158 HG2 -0.07 -0.02 0.06 -0.04 1.67 1.59 2wvsA1 ARG 158 HG3 -0.38 0.19 0.10 -0.04 1.67 1.54 2wvsA1 ARG 158 HD2 0.13 -0.07 -0.04 -0.04 3.22 3.19 2wvsA1 ARG 158 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 2wvsA1 ASP 159 H 0.10 0.16 0.11 -0.55 8.40 8.22 2wvsA1 ASP 159 HA 0.12 0.09 0.64 -0.75 4.63 4.73 2wvsA1 ASP 159 HB2 0.14 0.12 0.17 -0.04 2.71 3.09 2wvsA1 ASP 159 HB3 0.15 0.02 0.23 -0.04 2.70 3.07 2wvsA1 ILE 160 H 0.10 0.43 0.24 -0.55 8.25 8.47 2wvsA1 ILE 160 HA 0.08 0.01 0.25 -0.75 4.18 3.77 2wvsA1 ILE 160 HB -0.01 0.10 0.23 -0.04 1.89 2.17 2wvsA1 ILE 160 HG12 -0.65 -0.04 -0.02 -0.04 1.49 0.73 2wvsA1 ILE 160 HG13 0.11 0.09 -0.08 -0.04 1.21 1.29 2wvsA1 ILE 160 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.64 2wvsA1 ILE 160 HD13 -0.19 0.00 -0.02 -0.04 0.88 0.63 2wvsA1 LEU 161 H 0.08 0.73 0.09 -0.55 8.37 8.72 2wvsA1 LEU 161 HA 0.05 0.04 0.43 -0.75 4.35 4.12 2wvsA1 LEU 161 HB2 0.04 -0.03 -0.16 -0.04 1.64 1.45 2wvsA1 LEU 161 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 2wvsA1 LEU 161 HG -0.62 0.04 -0.20 -0.04 1.64 0.82 2wvsA1 LEU 161 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.75 2wvsA1 LEU 161 HD23 -0.87 0.00 -0.05 -0.04 0.89 -0.07 2wvsA1 GLY 162 H 0.14 0.09 -0.28 -0.55 8.43 7.83 2wvsA1 GLY 162 HA2 0.14 0.07 0.39 -0.51 4.01 4.10 2wvsA1 GLY 162 HA3 0.29 0.07 0.29 -0.51 4.01 4.15 2wvsA1 GLU 163 H 0.14 0.58 -0.09 -0.55 8.60 8.69 2wvsA1 GLU 163 HA 0.09 0.04 0.42 -0.75 4.29 4.08 2wvsA1 GLU 163 HB2 0.27 0.11 0.13 -0.04 2.09 2.55 2wvsA1 GLU 163 HB3 0.12 -0.12 0.03 -0.04 1.99 1.98 2wvsA1 GLU 163 HG2 0.12 -0.02 0.02 -0.04 2.34 2.42 2wvsA1 GLU 163 HG3 0.17 0.29 -0.00 -0.04 2.34 2.76 2wvsA1 LEU 164 H 0.13 0.54 -0.16 -0.55 8.37 8.33 2wvsA1 LEU 164 HA -0.13 -0.04 0.42 -0.75 4.35 3.86 2wvsA1 LEU 164 HB2 0.18 0.14 0.15 -0.04 1.64 2.07 2wvsA1 LEU 164 HB3 0.29 -0.01 -0.05 -0.04 1.64 1.82 2wvsA1 LEU 164 HG 0.24 0.09 0.02 -0.04 1.64 1.95 2wvsA1 LEU 164 HD13 0.37 -0.02 -0.09 -0.04 0.93 1.15 2wvsA1 LEU 164 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 2wvsA1 VAL 165 H 0.10 0.58 -0.07 -0.55 8.24 8.30 2wvsA1 VAL 165 HA 0.21 0.02 0.30 -0.75 4.13 3.90 2wvsA1 VAL 165 HB 0.13 0.08 0.16 -0.04 2.12 2.45 2wvsA1 VAL 165 HG13 0.15 0.00 -0.14 -0.04 0.97 0.94 2wvsA1 VAL 165 HG23 0.07 0.05 -0.00 -0.04 0.95 1.02 2wvsA1 LYS 166 H 0.10 0.53 -0.18 -0.55 8.42 8.32 2wvsA1 LYS 166 HA 0.08 0.05 0.40 -0.75 4.32 4.09 2wvsA1 LYS 166 HB2 0.08 0.01 0.10 -0.04 1.87 2.02 2wvsA1 LYS 166 HB3 0.05 0.08 0.17 -0.04 1.79 2.05 2wvsA1 LYS 166 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.37 2wvsA1 LYS 166 HG3 0.03 -0.01 -0.29 -0.04 1.46 1.15 2wvsA1 LYS 166 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 2wvsA1 LYS 166 HD3 0.06 0.01 0.01 -0.04 1.68 1.71 2wvsA1 LYS 166 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2wvsA1 LYS 166 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.94 2wvsA1 ALA 167 H -0.02 0.60 -0.06 -0.55 8.40 8.38 2wvsA1 ALA 167 HA -0.03 -0.01 0.26 -0.75 4.34 3.80 2wvsA1 ALA 167 HB3 -0.18 -0.03 -0.12 -0.04 1.41 1.04 2wvsA1 TYR 168 H -0.05 0.76 -0.10 -0.55 8.29 8.35 2wvsA1 TYR 168 HA 0.04 -0.01 0.50 -0.75 4.56 4.33 2wvsA1 TYR 168 HB2 0.06 0.07 0.04 -0.04 3.06 3.20 2wvsA1 TYR 168 HB3 0.04 0.11 -0.16 -0.04 2.98 2.93 2wvsA1 TYR 168 HD2 0.09 0.02 -0.12 -0.04 7.15 7.09 2wvsA1 TYR 168 HE2 0.17 -0.01 -0.17 -0.04 6.85 6.81 2wvsA1 ASN 169 H 0.14 0.59 -0.10 -0.55 8.53 8.62 2wvsA1 ASN 169 HA 0.08 0.18 0.37 -0.75 4.76 4.63 2wvsA1 ASN 169 HB2 0.07 0.05 0.14 -0.04 2.88 3.10 2wvsA1 ASN 169 HB3 0.05 -0.08 0.04 -0.04 2.79 2.76 2wvsA1 ASN 169 HD21 0.06 -0.10 -0.05 -0.04 7.03 6.89 2wvsA1 ASN 169 HD22 0.07 -0.06 -0.05 -0.04 7.74 7.66 2wvsA1 ASP 170 H 0.06 0.43 -0.37 -0.55 8.40 7.98 2wvsA1 ASP 170 HA 0.03 0.01 0.39 -0.75 4.63 4.31 2wvsA1 ASP 170 HB2 0.02 0.12 0.11 -0.04 2.71 2.92 2wvsA1 ASP 170 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 2wvsA1 GLU 171 H 0.07 0.38 -0.45 -0.55 8.60 8.05 2wvsA1 GLU 171 HA 0.02 0.12 0.78 -0.75 4.29 4.45 2wvsA1 GLU 171 HB2 0.09 0.09 0.09 -0.04 2.09 2.32 2wvsA1 GLU 171 HB3 0.04 -0.01 0.14 -0.04 1.99 2.11 2wvsA1 GLU 171 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 2wvsA1 GLU 171 HG3 0.06 -0.10 -0.13 -0.04 2.34 2.14 2wvsA1 GLY 172 H 0.03 0.44 -0.42 -0.55 8.43 7.94 2wvsA1 GLY 172 HA2 0.01 0.02 0.27 -0.51 4.01 3.81 2wvsA1 GLY 172 HA3 -0.00 0.02 0.48 -0.51 4.01 4.00 2wvsA1 ILE 173 H 0.06 0.33 -0.20 -0.55 8.25 7.89 2wvsA1 ILE 173 HA -0.01 0.27 0.68 -0.75 4.18 4.37 2wvsA1 ILE 173 HB 0.13 0.03 0.00 -0.04 1.89 2.01 2wvsA1 ILE 173 HG12 -0.01 0.16 -0.24 -0.04 1.49 1.37 2wvsA1 ILE 173 HG13 0.04 0.08 -0.33 -0.04 1.21 0.96 2wvsA1 ILE 173 HG23 -0.15 -0.02 -0.39 -0.04 0.93 0.32 2wvsA1 ILE 173 HD13 0.08 -0.06 -0.14 -0.04 0.88 0.72 2wvsA1 ASP 174 H -0.01 0.50 0.26 -0.55 8.40 8.60 2wvsA1 ASP 174 HA 0.01 0.07 0.45 -0.75 4.63 4.41 2wvsA1 ASP 174 HB2 -0.05 0.01 0.11 -0.04 2.71 2.75 2wvsA1 ASP 174 HB3 0.04 -0.03 -0.03 -0.04 2.70 2.64 2wvsA1 VAL 175 H 0.00 0.25 0.20 -0.55 8.24 8.13 2wvsA1 VAL 175 HA -0.05 0.28 1.04 -0.75 4.13 4.66 2wvsA1 VAL 175 HB -0.05 -0.00 0.05 -0.04 2.12 2.08 2wvsA1 VAL 175 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 2wvsA1 VAL 175 HG23 0.14 0.03 -0.13 -0.04 0.95 0.94 2wvsA1 HIS 176 H 0.05 0.62 0.41 -0.55 8.41 8.94 2wvsA1 HIS 176 HA -0.22 0.05 0.85 -0.75 4.63 4.56 2wvsA1 HIS 176 HB2 -0.04 -0.01 -0.09 -0.04 3.26 3.09 2wvsA1 HIS 176 HB3 0.02 -0.06 -0.19 -0.04 3.20 2.94 2wvsA1 HIS 176 HD2 -0.08 0.12 -0.79 -0.04 6.97 6.17 2wvsA1 HIS 176 HE1 -0.92 0.07 -0.20 -0.04 7.75 6.65 2wvsA1 PHE 177 H -0.20 0.89 0.33 -0.55 8.34 8.80 2wvsA1 PHE 177 HA -0.04 0.17 1.08 -0.75 4.62 5.07 2wvsA1 PHE 177 HB2 -0.94 0.06 0.25 -0.04 3.15 2.48 2wvsA1 PHE 177 HB3 -0.22 0.00 -0.03 -0.04 3.06 2.77 2wvsA1 PHE 177 HD2 -0.33 0.04 -0.13 -0.04 7.28 6.82 2wvsA1 PHE 177 HE2 -0.08 0.07 -0.08 -0.04 7.38 7.25 2wvsA1 PHE 177 HZ -0.37 0.01 -0.05 -0.04 7.32 6.87 2wvsA1 TYR 178 H 0.34 0.46 0.25 -0.55 8.29 8.79 2wvsA1 TYR 178 HA 0.41 0.25 0.74 -0.75 4.56 5.20 2wvsA1 TYR 178 HB2 0.42 0.01 -0.11 -0.04 3.06 3.34 2wvsA1 TYR 178 HB3 0.25 0.01 -0.23 -0.04 2.98 2.96 2wvsA1 TYR 178 HD2 0.37 -0.05 -0.36 -0.04 7.15 7.08 2wvsA1 TYR 178 HE2 0.02 0.05 -0.09 -0.04 6.85 6.79 2wvsA1 PHE 179 H -0.27 0.57 0.21 -0.55 8.34 8.30 2wvsA1 PHE 179 HA 0.05 0.04 0.69 -0.75 4.62 4.64 2wvsA1 PHE 179 HB2 -0.09 0.06 -0.20 -0.04 3.15 2.88 2wvsA1 PHE 179 HB3 -0.59 -0.04 -0.05 -0.04 3.06 2.34 2wvsA1 PHE 179 HD2 0.06 -0.08 -0.30 -0.04 7.28 6.92 2wvsA1 PHE 179 HE2 0.14 -0.04 -0.13 -0.04 7.38 7.31 2wvsA1 PHE 179 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.20 2wvsA1 SER 180 H -0.49 0.46 0.15 -0.55 8.46 8.03 2wvsA1 SER 180 HA -0.29 0.05 0.74 -0.75 4.49 4.23 2wvsA1 SER 180 HB2 -0.23 -0.19 -0.03 -0.04 3.95 3.46 2wvsA1 SER 180 HB3 -0.29 0.13 -0.23 -0.04 3.93 3.49 2wvsA1 VAL 181 H -0.07 0.50 0.24 -0.55 8.24 8.36 2wvsA1 VAL 181 HA 0.26 0.10 0.65 -0.75 4.13 4.38 2wvsA1 VAL 181 HB -0.04 0.11 0.10 -0.04 2.12 2.26 2wvsA1 VAL 181 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 2wvsA1 VAL 181 HG23 0.44 0.00 -0.04 -0.04 0.95 1.30 2wvsA1 MET 182 H -0.32 0.37 0.24 -0.55 8.47 8.20 2wvsA1 MET 182 HA -1.19 0.01 0.52 -0.75 4.52 3.10 2wvsA1 MET 182 HB2 -0.51 0.02 0.15 -0.04 2.15 1.77 2wvsA1 MET 182 HB3 -0.60 -0.14 0.18 -0.04 2.03 1.43 2wvsA1 MET 182 HG2 -0.94 -0.08 -0.24 -0.04 2.63 1.33 2wvsA1 MET 182 HG3 -0.88 0.05 -0.14 -0.04 2.56 1.55 2wvsA1 MET 182 HE3 -0.41 -0.03 -0.01 -0.04 2.10 1.61 2wvsA1 ASP 183 H -0.89 0.16 0.13 -0.55 8.40 7.25 2wvsA1 ASP 183 HA -0.29 0.26 0.85 -0.75 4.63 4.69 2wvsA1 ASP 183 HB2 0.16 0.25 -0.17 -0.04 2.71 2.90 2wvsA1 ASP 183 HB3 0.34 -0.06 0.17 -0.04 2.70 3.11 2wvsA1 TRP 184 H -0.26 0.94 0.17 -0.55 7.97 8.27 2wvsA1 TRP 184 HA -0.14 0.08 0.29 -0.75 4.62 4.09 2wvsA1 TRP 184 HB2 -0.20 0.02 -0.04 -0.04 3.23 2.98 2wvsA1 TRP 184 HB3 -0.18 -0.01 0.06 -0.04 3.23 3.06 2wvsA1 TRP 184 HD1 -0.16 0.03 -0.18 -0.04 7.22 6.87 2wvsA1 TRP 184 HE1 -0.22 -0.01 -0.09 -0.04 10.20 9.84 2wvsA1 TRP 184 HE3 -0.47 0.03 -0.18 -0.04 7.59 6.93 2wvsA1 TRP 184 HZ2 -1.36 0.02 -0.02 -0.04 7.44 6.03 2wvsA1 TRP 184 HZ3 -0.67 -0.02 -0.01 -0.04 7.13 6.39 2wvsA1 TRP 184 HH2 -1.09 -0.03 0.07 -0.04 7.19 6.09 2wvsA1 SER 185 H 0.06 0.05 -0.54 -0.55 8.46 7.48 2wvsA1 SER 185 HA -0.01 0.12 0.77 -0.75 4.49 4.61 2wvsA1 SER 185 HB2 -0.30 -0.06 0.12 -0.04 3.95 3.66 2wvsA1 SER 185 HB3 -0.11 0.20 0.10 -0.04 3.93 4.08 2wvsA1 ASN 186 H 0.07 0.33 -0.13 -0.55 8.53 8.26 2wvsA1 ASN 186 HA 0.00 0.23 0.88 -0.75 4.76 5.12 2wvsA1 ASN 186 HB2 -0.11 0.03 0.03 -0.04 2.88 2.79 2wvsA1 ASN 186 HB3 0.22 0.00 0.18 -0.04 2.79 3.15 2wvsA1 ASN 186 HD21 -1.14 0.03 0.00 -0.04 7.03 5.88 2wvsA1 ASN 186 HD22 -2.48 0.04 -0.01 -0.04 7.74 5.25 2wvsA1 PRO 187 HA 0.04 0.12 0.36 -0.51 4.44 4.45 2wvsA1 PRO 187 HB2 0.02 0.02 0.01 -0.04 2.28 2.30 2wvsA1 PRO 187 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2wvsA1 PRO 187 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2wvsA1 PRO 187 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2wvsA1 PRO 187 HD2 0.01 0.09 0.29 -0.04 3.68 4.03 2wvsA1 PRO 187 HD3 0.06 0.28 0.14 -0.04 3.65 4.09 2wvsA1 ASP 188 H 0.03 0.06 -0.41 -0.55 8.40 7.52 2wvsA1 ASP 188 HA 0.02 0.09 0.56 -0.75 4.63 4.55 2wvsA1 ASP 188 HB2 0.14 -0.02 -0.03 -0.04 2.71 2.75 2wvsA1 ASP 188 HB3 0.12 0.17 0.07 -0.04 2.70 3.01 2wvsA1 TYR 189 H -0.03 0.47 -0.32 -0.55 8.29 7.86 2wvsA1 TYR 189 HA -0.89 0.00 0.38 -0.75 4.56 3.30 2wvsA1 TYR 189 HB2 -0.85 0.02 0.17 -0.04 3.06 2.35 2wvsA1 TYR 189 HB3 -0.33 0.08 0.09 -0.04 2.98 2.78 2wvsA1 TYR 189 HD2 -1.25 0.03 -0.11 -0.04 7.15 5.79 2wvsA1 TYR 189 HE2 -0.82 -0.03 -0.13 -0.04 6.85 5.83 2wvsA1 ARG 190 H -0.90 0.18 0.17 -0.55 8.46 7.36 2wvsA1 ARG 190 HA -0.41 0.18 0.83 -0.75 4.34 4.19 2wvsA1 ARG 190 HB2 -0.52 -0.01 0.03 -0.04 1.90 1.36 2wvsA1 ARG 190 HB3 -0.36 0.03 0.06 -0.04 1.80 1.49 2wvsA1 ARG 190 HG2 -0.08 0.20 -0.35 -0.04 1.67 1.40 2wvsA1 ARG 190 HG3 -0.08 -0.02 0.08 -0.04 1.67 1.60 2wvsA1 ARG 190 HD2 -0.09 -0.11 0.13 -0.04 3.22 3.10 2wvsA1 ARG 190 HD3 -0.10 0.25 0.15 -0.04 3.22 3.48 2wvsA1 TYR 191 H -0.06 0.19 0.15 -0.55 8.29 8.02 2wvsA1 TYR 191 HA -0.23 0.11 0.73 -0.75 4.56 4.41 2wvsA1 TYR 191 HB2 -0.08 0.04 0.09 -0.04 3.06 3.07 2wvsA1 TYR 191 HB3 -0.01 -0.02 0.09 -0.04 2.98 3.00 2wvsA1 TYR 191 HD2 0.06 -0.02 0.00 -0.04 7.15 7.16 2wvsA1 TYR 191 HE2 0.20 0.03 -0.07 -0.04 6.85 6.97 2wvsA1 ASP 192 H -0.17 0.26 0.10 -0.55 8.40 8.05 2wvsA1 ASP 192 HA -0.19 0.05 0.46 -0.75 4.63 4.19 2wvsA1 ASP 192 HB2 -0.03 0.02 -0.28 -0.04 2.71 2.38 2wvsA1 ASP 192 HB3 -0.06 -0.02 -0.15 -0.04 2.70 2.43 2wvsA1 ILE 193 H -0.14 0.25 -0.03 -0.55 8.25 7.79 2wvsA1 ILE 193 HA -0.11 0.06 0.80 -0.75 4.18 4.17 2wvsA1 ILE 193 HB -0.06 0.06 0.12 -0.04 1.89 1.96 2wvsA1 ILE 193 HG12 -0.23 -0.07 -0.10 -0.04 1.49 1.05 2wvsA1 ILE 193 HG13 -0.06 0.09 -0.07 -0.04 1.21 1.13 2wvsA1 ILE 193 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 2wvsA1 ILE 193 HD13 -0.31 0.02 -0.32 -0.04 0.88 0.22 2wvsA1 LYS 194 H -0.05 0.06 -0.01 -0.55 8.42 7.86 2wvsA1 LYS 194 HA -0.03 0.23 0.80 -0.75 4.32 4.57 2wvsA1 LYS 194 HB2 -0.03 -0.17 0.18 -0.04 1.87 1.82 2wvsA1 LYS 194 HB3 -0.02 0.06 0.04 -0.04 1.79 1.82 2wvsA1 LYS 194 HG2 -0.04 -0.08 -0.20 -0.04 1.46 1.09 2wvsA1 LYS 194 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.39 2wvsA1 LYS 194 HD2 -0.03 0.10 -0.08 -0.04 1.69 1.64 2wvsA1 LYS 194 HD3 -0.03 -0.02 -0.13 -0.04 1.68 1.46 2wvsA1 LYS 194 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2wvsA1 LYS 194 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 2wvsA1 SER 195 H -0.02 0.00 0.14 -0.55 8.46 8.03 2wvsA1 SER 195 HA -0.01 0.24 0.51 -0.75 4.49 4.48 2wvsA1 SER 195 HB2 -0.01 -0.08 0.21 -0.04 3.95 4.04 2wvsA1 SER 195 HB3 -0.01 0.13 0.14 -0.04 3.93 4.15 2wvsA1 LYS 196 H -0.00 0.20 0.19 -0.55 8.42 8.25 2wvsA1 LYS 196 HA 0.00 0.19 0.60 -0.75 4.32 4.36 2wvsA1 LYS 196 HB2 0.00 0.11 0.13 -0.04 1.87 2.07 2wvsA1 LYS 196 HB3 0.00 -0.03 0.19 -0.04 1.79 1.91 2wvsA1 LYS 196 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.22 2wvsA1 LYS 196 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.27 2wvsA1 LYS 196 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 2wvsA1 LYS 196 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2wvsA1 LYS 196 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2wvsA1 LYS 196 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2wvsA1 GLU 197 H 0.00 0.10 0.00 -0.55 8.60 8.16 2wvsA1 GLU 197 HA 0.01 0.12 0.36 -0.75 4.29 4.03 2wvsA1 GLU 197 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 2wvsA1 GLU 197 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 2wvsA1 GLU 197 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2wvsA1 GLU 197 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 2wvsA1 ASP 198 H -0.01 0.02 -0.38 -0.55 8.40 7.48 2wvsA1 ASP 198 HA -0.01 0.11 0.44 -0.75 4.63 4.42 2wvsA1 ASP 198 HB2 -0.03 0.19 0.05 -0.04 2.71 2.87 2wvsA1 ASP 198 HB3 -0.07 0.09 0.09 -0.04 2.70 2.77 2wvsA1 SER 199 H 0.01 0.32 -0.42 -0.55 8.46 7.82 2wvsA1 SER 199 HA 0.07 0.05 0.47 -0.75 4.49 4.33 2wvsA1 SER 199 HB2 0.03 0.02 0.07 -0.04 3.95 4.02 2wvsA1 SER 199 HB3 0.03 0.17 0.17 -0.04 3.93 4.26 2wvsA1 ILE 200 H 0.03 0.31 -0.05 -0.55 8.25 7.99 2wvsA1 ILE 200 HA 0.04 0.08 0.57 -0.75 4.18 4.13 2wvsA1 ILE 200 HB 0.03 0.06 0.14 -0.04 1.89 2.08 2wvsA1 ILE 200 HG12 0.02 0.08 0.07 -0.04 1.49 1.62 2wvsA1 ILE 200 HG13 0.02 -0.05 -0.01 -0.04 1.21 1.12 2wvsA1 ILE 200 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2wvsA1 ILE 200 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 2wvsA1 ALA 201 H 0.04 0.67 0.04 -0.55 8.40 8.61 2wvsA1 ALA 201 HA 0.05 0.01 0.48 -0.75 4.34 4.12 2wvsA1 ALA 201 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 2wvsA1 PHE 202 H 0.16 0.53 -0.14 -0.55 8.34 8.33 2wvsA1 PHE 202 HA -0.01 0.11 0.38 -0.75 4.62 4.34 2wvsA1 PHE 202 HB2 -0.13 0.06 0.12 -0.04 3.15 3.16 2wvsA1 PHE 202 HB3 -0.05 0.05 0.05 -0.04 3.06 3.07 2wvsA1 PHE 202 HD2 -0.25 -0.00 -0.02 -0.04 7.28 6.97 2wvsA1 PHE 202 HE2 -0.33 0.05 -0.09 -0.04 7.38 6.96 2wvsA1 PHE 202 HZ -0.21 -0.01 -0.19 -0.04 7.32 6.87 2wvsA1 SER 203 H 0.13 0.40 -0.26 -0.55 8.46 8.19 2wvsA1 SER 203 HA 0.04 0.00 0.55 -0.75 4.49 4.33 2wvsA1 SER 203 HB2 0.09 0.05 0.18 -0.04 3.95 4.22 2wvsA1 SER 203 HB3 0.06 0.20 0.23 -0.04 3.93 4.38 2wvsA1 ARG 204 H 0.05 0.48 -0.27 -0.55 8.46 8.17 2wvsA1 ARG 204 HA 0.03 0.01 0.40 -0.75 4.34 4.03 2wvsA1 ARG 204 HB2 0.05 0.11 0.19 -0.04 1.90 2.20 2wvsA1 ARG 204 HB3 0.06 0.06 0.08 -0.04 1.80 1.96 2wvsA1 ARG 204 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 2wvsA1 ARG 204 HG3 0.04 -0.01 0.06 -0.04 1.67 1.72 2wvsA1 ARG 204 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 2wvsA1 ARG 204 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 2wvsA1 PHE 205 H 0.08 0.46 -0.16 -0.55 8.34 8.16 2wvsA1 PHE 205 HA -0.01 -0.02 0.43 -0.75 4.62 4.26 2wvsA1 PHE 205 HB2 -0.08 0.03 -0.16 -0.04 3.15 2.90 2wvsA1 PHE 205 HB3 -0.42 0.12 0.11 -0.04 3.06 2.84 2wvsA1 PHE 205 HD2 -0.40 -0.02 -0.14 -0.04 7.28 6.69 2wvsA1 PHE 205 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2wvsA1 PHE 205 HZ -0.08 0.40 0.12 -0.04 7.32 7.72 2wvsA1 LEU 206 H -0.32 0.66 -0.09 -0.55 8.37 8.07 2wvsA1 LEU 206 HA -0.68 0.00 0.49 -0.75 4.35 3.41 2wvsA1 LEU 206 HB2 -0.22 0.11 0.15 -0.04 1.64 1.64 2wvsA1 LEU 206 HB3 -0.59 -0.05 0.05 -0.04 1.64 1.01 2wvsA1 LEU 206 HG -1.04 0.20 0.06 -0.04 1.64 0.82 2wvsA1 LEU 206 HD13 -0.33 -0.01 -0.03 -0.04 0.93 0.52 2wvsA1 LEU 206 HD23 -1.82 -0.02 -0.04 -0.04 0.89 -1.03 2wvsA1 GLU 207 H -0.06 0.50 -0.20 -0.55 8.60 8.30 2wvsA1 GLU 207 HA 0.03 0.01 0.47 -0.75 4.29 4.04 2wvsA1 GLU 207 HB2 0.03 0.21 0.20 -0.04 2.09 2.49 2wvsA1 GLU 207 HB3 0.02 -0.05 0.01 -0.04 1.99 1.93 2wvsA1 GLU 207 HG2 0.05 -0.05 0.04 -0.04 2.34 2.33 2wvsA1 GLU 207 HG3 0.04 0.18 0.10 -0.04 2.34 2.62 2wvsA1 PHE 208 H 0.04 0.60 -0.08 -0.55 8.34 8.34 2wvsA1 PHE 208 HA -0.16 -0.01 0.41 -0.75 4.62 4.11 2wvsA1 PHE 208 HB2 -0.07 -0.01 0.11 -0.04 3.15 3.14 2wvsA1 PHE 208 HB3 -0.27 0.09 0.23 -0.04 3.06 3.07 2wvsA1 PHE 208 HD2 -0.39 0.08 -0.01 -0.04 7.28 6.92 2wvsA1 PHE 208 HE2 -0.00 0.08 -0.09 -0.04 7.38 7.32 2wvsA1 PHE 208 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.25 2wvsA1 THR 209 H -0.32 0.57 -0.20 -0.55 8.28 7.79 2wvsA1 THR 209 HA -0.35 0.01 0.48 -0.75 4.39 3.78 2wvsA1 THR 209 HB -0.22 0.10 0.16 -0.04 4.32 4.32 2wvsA1 THR 209 HG23 0.16 -0.02 -0.07 -0.04 1.22 1.25 2wvsA1 ASP 210 H -0.05 0.69 -0.04 -0.55 8.40 8.44 2wvsA1 ASP 210 HA -0.05 -0.02 0.34 -0.75 4.63 4.14 2wvsA1 ASP 210 HB2 0.02 0.15 0.23 -0.04 2.71 3.07 2wvsA1 ASP 210 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 2wvsA1 ASN 211 H -0.26 0.64 -0.17 -0.55 8.53 8.20 2wvsA1 ASN 211 HA -0.31 0.01 0.36 -0.75 4.76 4.06 2wvsA1 ASN 211 HB2 -0.75 0.16 0.13 -0.04 2.88 2.38 2wvsA1 ASN 211 HB3 -1.96 -0.08 -0.01 -0.04 2.79 0.70 2wvsA1 ASN 211 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.84 2wvsA1 ASN 211 HD22 -0.17 -0.02 -0.07 -0.04 7.74 7.44 2wvsA1 GLN 212 H -0.40 0.44 -0.27 -0.55 8.47 7.69 2wvsA1 GLN 212 HA 0.10 -0.04 0.50 -0.75 4.36 4.18 2wvsA1 GLN 212 HB2 -0.09 0.18 0.17 -0.04 2.15 2.37 2wvsA1 GLN 212 HB3 0.40 -0.07 -0.02 -0.04 2.02 2.29 2wvsA1 GLN 212 HG2 0.26 -0.14 0.02 -0.04 2.40 2.49 2wvsA1 GLN 212 HG3 -0.43 0.14 0.04 -0.04 2.39 2.10 2wvsA1 GLN 212 HE21 0.06 0.04 -0.07 -0.04 6.97 6.97 2wvsA1 GLN 212 HE22 0.01 -0.12 -0.06 -0.04 7.69 7.48 2wvsA1 LEU 213 H -0.27 0.63 -0.03 -0.55 8.37 8.15 2wvsA1 LEU 213 HA -0.33 -0.02 0.46 -0.75 4.35 3.71 2wvsA1 LEU 213 HB2 -0.31 0.09 0.14 -0.04 1.64 1.52 2wvsA1 LEU 213 HB3 -0.49 -0.01 0.01 -0.04 1.64 1.11 2wvsA1 LEU 213 HG -0.62 0.15 0.03 -0.04 1.64 1.16 2wvsA1 LEU 213 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 2wvsA1 LEU 213 HD23 -1.09 -0.02 -0.08 -0.04 0.89 -0.34 2wvsA1 LYS 214 H -0.17 0.73 -0.06 -0.55 8.42 8.36 2wvsA1 LYS 214 HA -0.11 0.05 0.35 -0.75 4.32 3.85 2wvsA1 LYS 214 HB2 -0.08 0.06 0.08 -0.04 1.87 1.88 2wvsA1 LYS 214 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.65 2wvsA1 LYS 214 HG2 -0.12 -0.01 -0.03 -0.04 1.46 1.26 2wvsA1 LYS 214 HG3 -0.12 0.14 -0.01 -0.04 1.46 1.43 2wvsA1 LYS 214 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.57 2wvsA1 LYS 214 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.55 2wvsA1 LYS 214 HE2 -0.04 -0.02 -0.16 -0.04 2.99 2.73 2wvsA1 LYS 214 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.81 2wvsA1 GLU 215 H -0.03 0.48 -0.24 -0.55 8.60 8.26 2wvsA1 GLU 215 HA 0.07 0.02 0.41 -0.75 4.29 4.04 2wvsA1 GLU 215 HB2 0.26 0.11 0.17 -0.04 2.09 2.60 2wvsA1 GLU 215 HB3 0.23 0.09 0.21 -0.04 1.99 2.48 2wvsA1 GLU 215 HG2 0.28 -0.01 -0.13 -0.04 2.34 2.44 2wvsA1 GLU 215 HG3 0.23 0.02 0.05 -0.04 2.34 2.59 2wvsA1 LEU 216 H -0.06 0.58 -0.17 -0.55 8.37 8.17 2wvsA1 LEU 216 HA -0.12 -0.06 0.33 -0.75 4.35 3.74 2wvsA1 LEU 216 HB2 0.04 0.13 0.18 -0.04 1.64 1.94 2wvsA1 LEU 216 HB3 0.19 -0.03 -0.03 -0.04 1.64 1.73 2wvsA1 LEU 216 HG -0.86 0.05 0.03 -0.04 1.64 0.82 2wvsA1 LEU 216 HD13 -0.33 -0.02 -0.07 -0.04 0.93 0.46 2wvsA1 LEU 216 HD23 -1.63 -0.03 -0.02 -0.04 0.89 -0.83 2wvsA1 ALA 217 H 0.07 0.56 -0.11 -0.55 8.40 8.38 2wvsA1 ALA 217 HA 0.25 0.03 0.24 -0.75 4.34 4.12 2wvsA1 ALA 217 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 2wvsA1 THR 218 H 0.01 0.35 -0.35 -0.55 8.28 7.74 2wvsA1 THR 218 HA -0.00 0.20 0.55 -0.75 4.39 4.39 2wvsA1 THR 218 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 2wvsA1 THR 218 HG23 -0.01 0.13 0.00 -0.04 1.22 1.30 2wvsA1 ARG 219 H -0.08 0.39 -0.07 -0.55 8.46 8.15 2wvsA1 ARG 219 HA -0.20 0.05 0.66 -0.75 4.34 4.10 2wvsA1 ARG 219 HB2 -0.17 0.17 0.16 -0.04 1.90 2.02 2wvsA1 ARG 219 HB3 -0.72 -0.03 0.04 -0.04 1.80 1.04 2wvsA1 ARG 219 HG2 -0.79 -0.04 -0.04 -0.04 1.67 0.75 2wvsA1 ARG 219 HG3 -0.21 -0.00 0.06 -0.04 1.67 1.48 2wvsA1 ARG 219 HD2 0.07 -0.00 -0.05 -0.04 3.22 3.20 2wvsA1 ARG 219 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.06 2wvsA1 TYR 220 H -0.00 0.58 -0.14 -0.55 8.29 8.18 2wvsA1 TYR 220 HA 0.07 0.15 0.80 -0.75 4.56 4.82 2wvsA1 TYR 220 HB2 0.28 0.05 0.18 -0.04 3.06 3.53 2wvsA1 TYR 220 HB3 0.17 -0.07 0.09 -0.04 2.98 3.12 2wvsA1 TYR 220 HD2 0.07 0.10 0.02 -0.04 7.15 7.30 2wvsA1 TYR 220 HE2 -0.15 -0.07 -0.05 -0.04 6.85 6.55 2wvsA1 PRO 221 HA 0.03 0.27 0.37 -0.51 4.44 4.61 2wvsA1 PRO 221 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 2wvsA1 PRO 221 HB3 0.01 0.10 0.13 -0.04 2.02 2.23 2wvsA1 PRO 221 HG2 0.03 -0.05 -0.04 -0.04 2.03 1.93 2wvsA1 PRO 221 HG3 0.01 0.04 0.02 -0.04 2.03 2.05 2wvsA1 PRO 221 HD2 0.03 0.07 -0.04 -0.04 3.68 3.70 2wvsA1 PRO 221 HD3 -0.02 0.28 -0.46 -0.04 3.65 3.41 2wvsA1 THR 222 H 0.05 0.00 -0.49 -0.55 8.28 7.30 2wvsA1 THR 222 HA -0.00 0.19 0.74 -0.75 4.39 4.56 2wvsA1 THR 222 HB 0.01 0.01 0.09 -0.04 4.32 4.39 2wvsA1 THR 222 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 2wvsA1 VAL 223 H -0.09 0.43 -0.11 -0.55 8.24 7.91 2wvsA1 VAL 223 HA -0.40 0.01 0.40 -0.75 4.13 3.39 2wvsA1 VAL 223 HB -0.78 0.03 0.10 -0.04 2.12 1.42 2wvsA1 VAL 223 HG13 -0.10 0.02 -0.07 -0.04 0.97 0.78 2wvsA1 VAL 223 HG23 -1.37 -0.09 -0.05 -0.04 0.95 -0.60 2wvsA1 LYS 224 H -0.23 0.44 0.44 -0.55 8.42 8.52 2wvsA1 LYS 224 HA -0.08 0.27 0.80 -0.75 4.32 4.55 2wvsA1 LYS 224 HB2 0.08 -0.00 0.04 -0.04 1.87 1.95 2wvsA1 LYS 224 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 2wvsA1 LYS 224 HG2 -0.01 0.05 0.07 -0.04 1.46 1.54 2wvsA1 LYS 224 HG3 0.03 -0.06 0.00 -0.04 1.46 1.38 2wvsA1 LYS 224 HD2 -0.01 -0.09 -0.04 -0.04 1.69 1.52 2wvsA1 LYS 224 HD3 -0.04 0.19 -0.37 -0.04 1.68 1.41 2wvsA1 LYS 224 HE2 -0.02 0.32 0.04 -0.04 2.99 3.30 2wvsA1 LYS 224 HE3 -0.00 -0.10 -0.01 -0.04 2.99 2.84 2wvsA1 ASP 225 H -0.36 0.13 0.19 -0.55 8.40 7.82 2wvsA1 ASP 225 HA -0.07 0.31 0.92 -0.75 4.63 5.03 2wvsA1 ASP 225 HB2 -0.61 0.14 -0.30 -0.04 2.71 1.89 2wvsA1 ASP 225 HB3 -1.14 -0.11 -0.08 -0.04 2.70 1.32 2wvsA1 PHE 226 H 0.24 0.70 0.33 -0.55 8.34 9.07 2wvsA1 PHE 226 HA 0.02 0.28 0.89 -0.75 4.62 5.06 2wvsA1 PHE 226 HB2 0.04 0.02 0.17 -0.04 3.15 3.34 2wvsA1 PHE 226 HB3 -0.51 -0.06 -0.03 -0.04 3.06 2.41 2wvsA1 PHE 226 HD2 -0.17 -0.01 -0.12 -0.04 7.28 6.94 2wvsA1 PHE 226 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.22 2wvsA1 PHE 226 HZ 0.06 0.01 -0.14 -0.04 7.32 7.21 2wvsA1 TRP 227 H 0.20 0.77 0.16 -0.55 7.97 8.55 2wvsA1 TRP 227 HA 0.15 0.02 0.81 -0.75 4.62 4.85 2wvsA1 TRP 227 HB2 0.22 0.03 -0.24 -0.04 3.23 3.20 2wvsA1 TRP 227 HB3 0.17 -0.08 0.02 -0.04 3.23 3.30 2wvsA1 TRP 227 HD1 0.58 0.02 -0.13 -0.04 7.22 7.65 2wvsA1 TRP 227 HE1 0.46 0.07 -0.07 -0.04 10.20 10.62 2wvsA1 TRP 227 HE3 0.19 -0.14 -0.20 -0.04 7.59 7.41 2wvsA1 TRP 227 HZ2 0.34 0.16 -0.06 -0.04 7.44 7.83 2wvsA1 TRP 227 HZ3 0.32 -0.13 -0.17 -0.04 7.13 7.10 2wvsA1 TRP 227 HH2 0.16 -0.03 -0.09 -0.04 7.19 7.19 2wvsA1 PHE 228 H 0.00 0.09 0.07 -0.55 8.34 7.96 2wvsA1 PHE 228 HA -0.17 0.31 0.85 -0.75 4.62 4.87 2wvsA1 PHE 228 HB2 -0.28 -0.11 0.03 -0.04 3.15 2.76 2wvsA1 PHE 228 HB3 -0.18 0.05 -0.02 -0.04 3.06 2.87 2wvsA1 PHE 228 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 2wvsA1 PHE 228 HE2 -0.23 0.04 -0.10 -0.04 7.38 7.06 2wvsA1 PHE 228 HZ -0.51 0.05 -0.09 -0.04 7.32 6.73 2wvsA1 ASP 229 H -0.25 0.55 0.37 -0.55 8.40 8.53 2wvsA1 ASP 229 HA -0.38 0.15 0.63 -0.75 4.63 4.28 2wvsA1 ASP 229 HB2 -0.26 0.10 -0.23 -0.04 2.71 2.28 2wvsA1 ASP 229 HB3 -0.27 -0.05 -0.07 -0.04 2.70 2.27 2wvsA1 GLY 230 H -1.27 0.19 0.14 -0.55 8.43 6.95 2wvsA1 GLY 230 HA2 -2.05 0.03 0.39 -0.51 4.01 1.87 2wvsA1 GLY 230 HA3 -0.66 0.05 0.51 -0.51 4.01 3.40 2wvsA1 THR 231 H -0.88 0.13 -0.13 -0.55 8.28 6.84 2wvsA1 THR 231 HA -0.24 0.17 0.83 -0.75 4.39 4.40 2wvsA1 THR 231 HB -0.12 0.17 0.09 -0.04 4.32 4.42 2wvsA1 THR 231 HG23 -0.12 -0.02 -0.27 -0.04 1.22 0.77 2wvsA1 TRP 232 H -1.05 -0.07 -0.06 -0.55 7.97 6.24 2wvsA1 TRP 232 HA 0.02 0.25 0.44 -0.75 4.62 4.58 2wvsA1 TRP 232 HB2 0.07 0.06 0.08 -0.04 3.23 3.39 2wvsA1 TRP 232 HB3 0.07 0.05 0.06 -0.04 3.23 3.37 2wvsA1 TRP 232 HD1 0.13 0.05 -0.21 -0.04 7.22 7.16 2wvsA1 TRP 232 HE1 0.18 0.03 -0.01 -0.04 10.20 10.35 2wvsA1 TRP 232 HE3 0.10 0.13 0.03 -0.04 7.59 7.80 2wvsA1 TRP 232 HZ2 0.38 0.02 0.03 -0.04 7.44 7.83 2wvsA1 TRP 232 HZ3 0.17 0.13 0.05 -0.04 7.13 7.43 2wvsA1 TRP 232 HH2 0.48 0.04 0.04 -0.04 7.19 7.71 2wvsA1 ASP 233 H 0.07 0.01 -0.29 -0.55 8.40 7.65 2wvsA1 ASP 233 HA 0.26 0.15 0.51 -0.75 4.63 4.80 2wvsA1 ASP 233 HB2 0.09 0.00 0.07 -0.04 2.71 2.83 2wvsA1 ASP 233 HB3 0.03 0.14 0.18 -0.04 2.70 3.00 2wvsA1 ALA 234 H 0.06 0.22 0.27 -0.55 8.40 8.40 2wvsA1 ALA 234 HA 0.01 0.12 0.40 -0.75 4.34 4.11 2wvsA1 ALA 234 HB3 -0.01 0.04 0.18 -0.04 1.41 1.57 2wvsA1 SER 235 H -0.21 0.39 -0.30 -0.55 8.46 7.79 2wvsA1 SER 235 HA -0.34 0.00 0.28 -0.75 4.49 3.68 2wvsA1 SER 235 HB2 -2.02 0.04 -0.20 -0.04 3.95 1.74 2wvsA1 SER 235 HB3 -0.79 -0.16 -0.48 -0.04 3.93 2.45 2wvsA1 VAL 236 H -0.11 0.20 -0.37 -0.55 8.24 7.41 2wvsA1 VAL 236 HA 0.04 0.07 0.45 -0.75 4.13 3.94 2wvsA1 VAL 236 HB -0.01 0.19 -0.02 -0.04 2.12 2.24 2wvsA1 VAL 236 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 2wvsA1 VAL 236 HG23 0.04 -0.04 -0.04 -0.04 0.95 0.87 2wvsA1 LYS 237 H -0.01 0.44 -0.10 -0.55 8.42 8.19 2wvsA1 LYS 237 HA 0.01 0.06 0.36 -0.75 4.32 3.99 2wvsA1 LYS 237 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 2wvsA1 LYS 237 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.69 2wvsA1 LYS 237 HG2 0.03 0.24 0.11 -0.04 1.46 1.79 2wvsA1 LYS 237 HG3 0.05 0.02 -0.04 -0.04 1.46 1.45 2wvsA1 LYS 237 HD2 0.06 -0.04 -0.06 -0.04 1.69 1.60 2wvsA1 LYS 237 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 2wvsA1 LYS 237 HE2 0.07 -0.00 0.04 -0.04 2.99 3.05 2wvsA1 LYS 237 HE3 0.06 -0.07 0.01 -0.04 2.99 2.95 2wvsA1 LYS 238 H -0.02 0.52 -0.26 -0.55 8.42 8.10 2wvsA1 LYS 238 HA 0.04 0.08 0.48 -0.75 4.32 4.16 2wvsA1 LYS 238 HB2 -0.04 0.04 0.07 -0.04 1.87 1.91 2wvsA1 LYS 238 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 2wvsA1 LYS 238 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 2wvsA1 LYS 238 HG3 -0.02 0.04 0.02 -0.04 1.46 1.45 2wvsA1 LYS 238 HD2 -0.05 -0.16 0.00 -0.04 1.69 1.45 2wvsA1 LYS 238 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2wvsA1 LYS 238 HE2 -0.01 0.06 0.04 -0.04 2.99 3.03 2wvsA1 LYS 238 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2wvsA1 ASN 239 H 0.01 0.29 -0.71 -0.55 8.53 7.58 2wvsA1 ASN 239 HA 0.20 0.14 0.92 -0.75 4.76 5.26 2wvsA1 ASN 239 HB2 0.05 0.14 0.18 -0.04 2.88 3.20 2wvsA1 ASN 239 HB3 -0.31 -0.17 0.21 -0.04 2.79 2.48 2wvsA1 ASN 239 HD21 0.23 -0.07 -0.08 -0.04 7.03 7.07 2wvsA1 ASN 239 HD22 0.17 0.30 -0.01 -0.04 7.74 8.16 2wvsA1 GLY 240 H 0.03 0.35 -0.33 -0.55 8.43 7.94 2wvsA1 GLY 240 HA2 -0.08 0.02 0.39 -0.51 4.01 3.83 2wvsA1 GLY 240 HA3 0.01 0.24 0.10 -0.51 4.01 3.85 2wvsA1 TRP 241 H -0.06 0.13 -0.28 -0.55 7.97 7.22 2wvsA1 TRP 241 HA -1.64 0.04 0.38 -0.75 4.62 2.64 2wvsA1 TRP 241 HB2 -0.65 0.02 0.02 -0.04 3.23 2.59 2wvsA1 TRP 241 HB3 -0.57 0.00 0.06 -0.04 3.23 2.68 2wvsA1 TRP 241 HD1 -0.03 0.05 0.03 -0.04 7.22 7.22 2wvsA1 TRP 241 HE1 0.05 0.02 0.01 -0.04 10.20 10.24 2wvsA1 TRP 241 HE3 -0.17 -0.03 -0.30 -0.04 7.59 7.05 2wvsA1 TRP 241 HZ2 0.04 0.00 -0.01 -0.04 7.44 7.43 2wvsA1 TRP 241 HZ3 -0.40 0.01 -0.06 -0.04 7.13 6.64 2wvsA1 TRP 241 HH2 0.03 0.01 -0.04 -0.04 7.19 7.15 2wvsA1 TRP 242 H -1.15 0.66 -0.27 -0.55 7.97 6.65 2wvsA1 TRP 242 HA -1.40 0.03 0.37 -0.75 4.62 2.87 2wvsA1 TRP 242 HB2 -2.29 -0.04 0.09 -0.04 3.23 0.94 2wvsA1 TRP 242 HB3 -0.93 0.20 0.16 -0.04 3.23 2.61 2wvsA1 TRP 242 HD1 -0.48 0.00 -0.00 -0.04 7.22 6.70 2wvsA1 TRP 242 HE1 -0.15 0.06 0.00 -0.04 10.20 10.07 2wvsA1 TRP 242 HE3 -0.39 0.08 -0.14 -0.04 7.59 7.10 2wvsA1 TRP 242 HZ2 -0.27 -0.00 -0.08 -0.04 7.44 7.05 2wvsA1 TRP 242 HZ3 -0.36 0.04 -0.04 -0.04 7.13 6.73 2wvsA1 TRP 242 HH2 -0.30 -0.01 -0.06 -0.04 7.19 6.77 2wvsA1 THR 243 H -0.28 0.36 -0.03 -0.55 8.28 7.78 2wvsA1 THR 243 HA -0.92 0.01 0.32 -0.75 4.39 3.04 2wvsA1 THR 243 HB -0.32 0.05 -0.16 -0.04 4.32 3.84 2wvsA1 THR 243 HG23 -0.00 0.02 0.09 -0.04 1.22 1.29 2wvsA1 ALA 244 H -0.31 0.50 -0.09 -0.55 8.40 7.95 2wvsA1 ALA 244 HA -0.21 0.00 0.44 -0.75 4.34 3.81 2wvsA1 ALA 244 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 2wvsA1 HIS 245 H -0.26 0.55 -0.15 -0.55 8.41 8.01 2wvsA1 HIS 245 HA -0.17 -0.00 0.49 -0.75 4.63 4.20 2wvsA1 HIS 245 HB2 0.09 -0.02 0.10 -0.04 3.26 3.39 2wvsA1 HIS 245 HB3 -0.49 0.09 0.25 -0.04 3.20 3.01 2wvsA1 HIS 245 HD2 -0.55 0.01 -0.04 -0.04 6.97 6.35 2wvsA1 HIS 245 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64 2wvsA1 ALA 246 H -1.13 0.74 -0.02 -0.55 8.40 7.44 2wvsA1 ALA 246 HA -0.95 -0.02 0.34 -0.75 4.34 2.96 2wvsA1 ALA 246 HB3 -1.44 0.01 0.05 -0.04 1.41 -0.01 2wvsA1 GLU 247 H -0.58 0.49 -0.25 -0.55 8.60 7.72 2wvsA1 GLU 247 HA -0.31 -0.00 0.44 -0.75 4.29 3.66 2wvsA1 GLU 247 HB2 -0.32 -0.05 0.07 -0.04 2.09 1.74 2wvsA1 GLU 247 HB3 -0.31 0.15 0.18 -0.04 1.99 1.96 2wvsA1 GLU 247 HG2 -0.17 0.07 -0.34 -0.04 2.34 1.86 2wvsA1 GLU 247 HG3 -0.16 -0.05 -0.04 -0.04 2.34 2.05 2wvsA1 GLN 248 H -0.27 0.60 -0.06 -0.55 8.47 8.20 2wvsA1 GLN 248 HA -0.13 0.00 0.41 -0.75 4.36 3.88 2wvsA1 GLN 248 HB2 -0.10 0.05 0.12 -0.04 2.15 2.19 2wvsA1 GLN 248 HB3 -0.13 0.05 0.16 -0.04 2.02 2.06 2wvsA1 GLN 248 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 2wvsA1 GLN 248 HG3 -0.07 -0.01 -0.18 -0.04 2.39 2.10 2wvsA1 GLN 248 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.86 2wvsA1 GLN 248 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.56 2wvsA1 MET 249 H -0.39 0.74 -0.06 -0.55 8.47 8.21 2wvsA1 MET 249 HA -0.17 -0.00 0.37 -0.75 4.52 3.96 2wvsA1 MET 249 HB2 -0.54 -0.02 0.06 -0.04 2.15 1.62 2wvsA1 MET 249 HB3 -0.55 0.09 0.11 -0.04 2.03 1.64 2wvsA1 MET 249 HG2 -0.25 0.02 -0.31 -0.04 2.63 2.05 2wvsA1 MET 249 HG3 -0.16 -0.03 -0.03 -0.04 2.56 2.30 2wvsA1 MET 249 HE3 -0.47 0.01 -0.00 -0.04 2.10 1.60 2wvsA1 LEU 250 H -0.32 0.47 -0.29 -0.55 8.37 7.69 2wvsA1 LEU 250 HA -0.22 0.03 0.38 -0.75 4.35 3.79 2wvsA1 LEU 250 HB2 -0.28 0.10 0.12 -0.04 1.64 1.54 2wvsA1 LEU 250 HB3 -0.27 -0.02 -0.06 -0.04 1.64 1.25 2wvsA1 LEU 250 HG -0.46 0.07 0.02 -0.04 1.64 1.23 2wvsA1 LEU 250 HD13 -0.76 -0.03 -0.06 -0.04 0.93 0.03 2wvsA1 LEU 250 HD23 -0.56 -0.02 -0.11 -0.04 0.89 0.15 2wvsA1 LYS 251 H -0.15 0.55 -0.07 -0.55 8.42 8.20 2wvsA1 LYS 251 HA -0.05 0.10 0.47 -0.75 4.32 4.09 2wvsA1 LYS 251 HB2 -0.10 0.09 0.12 -0.04 1.87 1.95 2wvsA1 LYS 251 HB3 -0.06 -0.07 -0.04 -0.04 1.79 1.59 2wvsA1 LYS 251 HG2 -0.05 0.00 -0.00 -0.04 1.46 1.37 2wvsA1 LYS 251 HG3 -0.07 -0.02 -0.05 -0.04 1.46 1.28 2wvsA1 LYS 251 HD2 -0.10 -0.01 -0.13 -0.04 1.69 1.41 2wvsA1 LYS 251 HD3 -0.07 -0.04 -0.07 -0.04 1.68 1.46 2wvsA1 LYS 251 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2wvsA1 LYS 251 HE3 -0.05 0.09 -0.05 -0.04 2.99 2.93 2wvsA1 GLU 252 H -0.10 0.46 -0.34 -0.55 8.60 8.07 2wvsA1 GLU 252 HA -0.04 0.04 0.60 -0.75 4.29 4.14 2wvsA1 GLU 252 HB2 -0.07 0.11 0.10 -0.04 2.09 2.19 2wvsA1 GLU 252 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.86 2wvsA1 GLU 252 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.22 2wvsA1 GLU 252 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.21 2wvsA1 LEU 253 H -0.08 0.28 -0.30 -0.55 8.37 7.73 2wvsA1 LEU 253 HA -0.03 0.06 0.56 -0.75 4.35 4.19 2wvsA1 LEU 253 HB2 -0.08 0.05 0.12 -0.04 1.64 1.69 2wvsA1 LEU 253 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 2wvsA1 LEU 253 HG -0.07 0.07 -0.03 -0.04 1.64 1.57 2wvsA1 LEU 253 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.70 2wvsA1 LEU 253 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.77 2wvsA1 VAL 254 H -0.03 0.35 -0.20 -0.55 8.24 7.80 2wvsA1 VAL 254 HA 0.00 0.23 0.88 -0.75 4.13 4.49 2wvsA1 VAL 254 HB 0.04 -0.12 0.07 -0.04 2.12 2.08 2wvsA1 VAL 254 HG13 0.01 0.04 -0.10 -0.04 0.97 0.87 2wvsA1 VAL 254 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.78 2wvsA1 PRO 255 HA -0.02 0.08 0.30 -0.51 4.44 4.29 2wvsA1 PRO 255 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.30 2wvsA1 PRO 255 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 2wvsA1 PRO 255 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 2wvsA1 PRO 255 HG3 -0.01 0.07 0.00 -0.04 2.03 2.06 2wvsA1 PRO 255 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 2wvsA1 PRO 255 HD3 -0.01 0.26 -0.06 -0.04 3.65 3.81 2wvsA1 GLY 256 H -0.02 0.11 0.21 -0.55 8.43 8.19 2wvsA1 GLY 256 HA2 -0.02 -0.11 0.37 -0.51 4.01 3.75 2wvsA1 GLY 256 HA3 -0.01 0.03 0.54 -0.51 4.01 4.06 2wvsA1 VAL 257 H -0.01 0.53 -0.29 -0.55 8.24 7.92 2wvsA1 VAL 257 HA -0.02 0.16 0.21 -0.75 4.13 3.73 2wvsA1 VAL 257 HB 0.03 0.20 -0.02 -0.04 2.12 2.29 2wvsA1 VAL 257 HG13 0.01 -0.06 -0.32 -0.04 0.97 0.56 2wvsA1 VAL 257 HG23 0.15 -0.01 -0.32 -0.04 0.95 0.72 2wvsA1 ALA 258 H -0.04 0.58 0.42 -0.55 8.40 8.81 2wvsA1 ALA 258 HA -0.06 0.10 0.86 -0.75 4.34 4.49 2wvsA1 ALA 258 HB3 -0.24 -0.02 0.07 -0.04 1.41 1.18 2wvsA1 ILE 259 H 0.02 0.18 0.18 -0.55 8.25 8.09 2wvsA1 ILE 259 HA 0.15 0.29 0.96 -0.75 4.18 4.83 2wvsA1 ILE 259 HB -0.08 -0.08 0.15 -0.04 1.89 1.83 2wvsA1 ILE 259 HG12 -0.01 0.04 -0.42 -0.04 1.49 1.06 2wvsA1 ILE 259 HG13 -0.09 0.02 -0.03 -0.04 1.21 1.07 2wvsA1 ILE 259 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.80 2wvsA1 ILE 259 HD13 0.12 0.03 -0.02 -0.04 0.88 0.97 2wvsA1 ASN 260 H -0.00 0.36 0.29 -0.55 8.53 8.63 2wvsA1 ASN 260 HA -1.17 0.21 0.60 -0.75 4.76 3.65 2wvsA1 ASN 260 HB2 -0.43 -0.02 0.14 -0.04 2.88 2.53 2wvsA1 ASN 260 HB3 -0.10 0.10 0.09 -0.04 2.79 2.84 2wvsA1 ASN 260 HD21 -1.20 0.37 0.05 -0.04 7.03 6.20 2wvsA1 ASN 260 HD22 -1.63 0.11 0.02 -0.04 7.74 6.21 2wvsA1 SER 261 H -0.38 0.38 0.34 -0.55 8.46 8.25 2wvsA1 SER 261 HA -0.30 0.22 0.38 -0.75 4.49 4.04 2wvsA1 SER 261 HB2 -0.26 0.07 0.20 -0.04 3.95 3.92 2wvsA1 SER 261 HB3 -0.27 0.22 0.11 -0.04 3.93 3.95 2wvsA1 ARG 262 H -0.32 0.05 -0.17 -0.55 8.46 7.47 2wvsA1 ARG 262 HA -0.91 0.07 0.23 -0.75 4.34 2.98 2wvsA1 ARG 262 HB2 -0.18 0.03 0.05 -0.04 1.90 1.75 2wvsA1 ARG 262 HB3 -0.53 0.10 0.04 -0.04 1.80 1.37 2wvsA1 ARG 262 HG2 -0.26 -0.08 -0.21 -0.04 1.67 1.07 2wvsA1 ARG 262 HG3 -0.04 -0.02 -0.01 -0.04 1.67 1.56 2wvsA1 ARG 262 HD2 -0.51 0.33 0.16 -0.04 3.22 3.16 2wvsA1 ARG 262 HD3 0.05 -0.20 0.03 -0.04 3.22 3.06 2wvsA1 LEU 263 H -0.30 0.16 -0.40 -0.55 8.37 7.29 2wvsA1 LEU 263 HA -0.26 -0.06 0.25 -0.75 4.35 3.52 2wvsA1 LEU 263 HB2 -0.38 -0.13 0.06 -0.04 1.64 1.15 2wvsA1 LEU 263 HB3 -0.34 0.21 0.03 -0.04 1.64 1.50 2wvsA1 LEU 263 HG -0.51 -0.02 -0.35 -0.04 1.64 0.72 2wvsA1 LEU 263 HD13 -1.16 -0.02 0.01 -0.04 0.93 -0.28 2wvsA1 LEU 263 HD23 -0.73 0.03 -0.04 -0.04 0.89 0.11 2wvsA1 ARG 264 H -0.33 0.47 -0.50 -0.55 8.46 7.54 2wvsA1 ARG 264 HA -0.24 -0.02 -0.10 -0.75 4.34 3.23 2wvsA1 ARG 264 HB2 -0.25 0.12 0.00 -0.04 1.90 1.73 2wvsA1 ARG 264 HB3 -0.19 0.02 -0.20 -0.04 1.80 1.40 2wvsA1 ARG 264 HG2 -0.31 -0.09 -0.17 -0.04 1.67 1.05 2wvsA1 ARG 264 HG3 -0.25 0.02 -0.24 -0.04 1.67 1.17 2wvsA1 ARG 264 HD2 -0.30 0.08 -0.23 -0.04 3.22 2.73 2wvsA1 ARG 264 HD3 -0.20 -0.09 -0.12 -0.04 3.22 2.78 2wvsA1 ALA 265 H -0.13 0.18 0.18 -0.55 8.40 8.08 2wvsA1 ALA 265 HA -0.05 0.36 0.71 -0.75 4.34 4.61 2wvsA1 ALA 265 HB3 -0.03 -0.00 -0.08 -0.04 1.41 1.25 2wvsA1 ASP 266 H 0.01 0.42 0.08 -0.55 8.40 8.37 2wvsA1 ASP 266 HA 0.10 0.45 0.54 -0.75 4.63 4.97 2wvsA1 ASP 266 HB2 0.05 -0.16 -0.01 -0.04 2.71 2.55 2wvsA1 ASP 266 HB3 0.02 0.12 0.01 -0.04 2.70 2.81 2wvsA1 ASP 267 H 0.12 0.05 0.09 -0.55 8.40 8.11 2wvsA1 ASP 267 HA 0.29 0.11 0.42 -0.75 4.63 4.70 2wvsA1 ASP 267 HB2 0.06 0.05 0.10 -0.04 2.71 2.88 2wvsA1 ASP 267 HB3 0.10 0.12 0.11 -0.04 2.70 2.99 2wvsA1 LYS 268 H 0.06 -0.07 -0.24 -0.55 8.42 7.62 2wvsA1 LYS 268 HA 0.05 0.22 0.52 -0.75 4.32 4.36 2wvsA1 LYS 268 HB2 0.04 -0.14 0.08 -0.04 1.87 1.81 2wvsA1 LYS 268 HB3 0.03 0.07 0.08 -0.04 1.79 1.94 2wvsA1 LYS 268 HG2 0.02 0.02 0.02 -0.04 1.46 1.49 2wvsA1 LYS 268 HG3 0.03 0.07 0.04 -0.04 1.46 1.56 2wvsA1 LYS 268 HD2 0.04 0.08 -0.25 -0.04 1.69 1.52 2wvsA1 LYS 268 HD3 0.03 -0.12 -0.06 -0.04 1.68 1.49 2wvsA1 LYS 268 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2wvsA1 LYS 268 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2wvsA1 GLY 269 H 0.06 0.33 -0.46 -0.55 8.43 7.82 2wvsA1 GLY 269 HA2 0.03 0.26 0.32 -0.51 4.01 4.11 2wvsA1 GLY 269 HA3 0.04 0.11 0.60 -0.51 4.01 4.24 2wvsA1 LYS 270 H 0.04 -0.16 -0.25 -0.55 8.42 7.50 2wvsA1 LYS 270 HA 0.04 0.12 0.43 -0.75 4.32 4.16 2wvsA1 LYS 270 HB2 0.04 -0.30 0.05 -0.04 1.87 1.62 2wvsA1 LYS 270 HB3 0.05 0.36 -0.12 -0.04 1.79 2.04 2wvsA1 LYS 270 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.34 2wvsA1 LYS 270 HG3 0.04 0.02 -0.10 -0.04 1.46 1.37 2wvsA1 LYS 270 HD2 0.04 0.08 -0.01 -0.04 1.69 1.76 2wvsA1 LYS 270 HD3 0.04 0.00 0.03 -0.04 1.68 1.71 2wvsA1 LYS 270 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 2wvsA1 LYS 270 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2wvsA1 ARG 271 H 0.06 0.10 0.21 -0.55 8.46 8.28 2wvsA1 ARG 271 HA -0.04 0.35 0.95 -0.75 4.34 4.86 2wvsA1 ARG 271 HB2 0.10 -0.08 0.11 -0.04 1.90 1.99 2wvsA1 ARG 271 HB3 -0.04 0.02 0.03 -0.04 1.80 1.76 2wvsA1 ARG 271 HG2 -0.04 0.10 -0.18 -0.04 1.67 1.51 2wvsA1 ARG 271 HG3 0.03 0.09 -0.12 -0.04 1.67 1.63 2wvsA1 ARG 271 HD2 0.03 0.02 -0.09 -0.04 3.22 3.14 2wvsA1 ARG 271 HD3 0.09 -0.08 -0.03 -0.04 3.22 3.16 2wvsA1 HIS 272 H -0.20 0.58 0.16 -0.55 8.41 8.41 2wvsA1 HIS 272 HA -0.22 0.12 0.37 -0.75 4.63 4.14 2wvsA1 HIS 272 HB2 0.05 0.21 0.06 -0.04 3.26 3.55 2wvsA1 HIS 272 HB3 -0.18 -0.05 -0.02 -0.04 3.20 2.91 2wvsA1 HIS 272 HD2 0.03 0.03 -0.21 -0.04 6.97 6.77 2wvsA1 HIS 272 HE1 -0.03 -0.01 -0.25 -0.04 7.75 7.42 2wvsA1 PHE 273 H 0.27 0.45 0.22 -0.55 8.34 8.73 2wvsA1 PHE 273 HA -0.11 0.19 0.75 -0.75 4.62 4.70 2wvsA1 PHE 273 HB2 -0.08 0.02 0.02 -0.04 3.15 3.07 2wvsA1 PHE 273 HB3 -0.10 -0.06 -0.26 -0.04 3.06 2.60 2wvsA1 PHE 273 HD2 -0.21 -0.00 -0.32 -0.04 7.28 6.71 2wvsA1 PHE 273 HE2 -0.82 -0.00 -0.07 -0.04 7.38 6.45 2wvsA1 PHE 273 HZ -1.80 0.03 -0.06 -0.04 7.32 5.45 2wvsA1 ASP 274 H 0.03 0.57 0.13 -0.55 8.40 8.58 2wvsA1 ASP 274 HA 0.03 0.15 0.33 -0.75 4.63 4.38 2wvsA1 ASP 274 HB2 0.02 -0.16 0.21 -0.04 2.71 2.73 2wvsA1 ASP 274 HB3 -0.00 0.11 0.11 -0.04 2.70 2.88 2wvsA1 SER 275 H 0.03 0.07 0.15 -0.55 8.46 8.17 2wvsA1 SER 275 HA 0.03 0.17 0.41 -0.75 4.49 4.34 2wvsA1 SER 275 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 2wvsA1 SER 275 HB3 0.02 0.10 0.09 -0.04 3.93 4.10 2wvsA1 ASN 276 H 0.03 -0.08 -0.39 -0.55 8.53 7.55 2wvsA1 ASN 276 HA 0.02 0.22 0.71 -0.75 4.76 4.96 2wvsA1 ASN 276 HB2 0.02 -0.09 -0.01 -0.04 2.88 2.76 2wvsA1 ASN 276 HB3 0.02 0.11 0.10 -0.04 2.79 2.98 2wvsA1 ASN 276 HD21 0.00 0.65 0.10 -0.04 7.03 7.74 2wvsA1 ASN 276 HD22 0.01 -0.10 0.01 -0.04 7.74 7.62 2wvsA1 GLY 277 H 0.05 0.50 -0.47 -0.55 8.43 7.96 2wvsA1 GLY 277 HA2 0.04 0.06 0.17 -0.51 4.01 3.76 2wvsA1 GLY 277 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 2wvsA1 ARG 278 H 0.09 -0.10 -0.18 -0.55 8.46 7.72 2wvsA1 ARG 278 HA 0.14 0.27 0.90 -0.75 4.34 4.90 2wvsA1 ARG 278 HB2 0.03 -0.23 -0.02 -0.04 1.90 1.64 2wvsA1 ARG 278 HB3 0.04 0.21 0.00 -0.04 1.80 2.00 2wvsA1 ARG 278 HG2 0.07 0.16 -0.27 -0.04 1.67 1.59 2wvsA1 ARG 278 HG3 0.05 -0.08 -0.30 -0.04 1.67 1.29 2wvsA1 ARG 278 HD2 0.05 0.12 -0.03 -0.04 3.22 3.32 2wvsA1 ARG 278 HD3 0.05 0.03 -0.05 -0.04 3.22 3.20 2wvsA1 LEU 279 H -0.03 0.24 0.11 -0.55 8.37 8.14 2wvsA1 LEU 279 HA -0.92 0.02 0.41 -0.75 4.35 3.11 2wvsA1 LEU 279 HB2 -0.77 -0.03 0.05 -0.04 1.64 0.84 2wvsA1 LEU 279 HB3 -0.22 0.08 0.07 -0.04 1.64 1.53 2wvsA1 LEU 279 HG -0.35 0.18 -0.46 -0.04 1.64 0.97 2wvsA1 LEU 279 HD13 -0.95 -0.02 -0.12 -0.04 0.93 -0.20 2wvsA1 LEU 279 HD23 -0.19 -0.04 -0.18 -0.04 0.89 0.44 2wvsA1 MET 280 H -0.38 0.62 0.43 -0.55 8.47 8.59 2wvsA1 MET 280 HA -0.15 0.00 0.81 -0.75 4.52 4.43 2wvsA1 MET 280 HB2 -0.21 0.15 0.02 -0.04 2.15 2.08 2wvsA1 MET 280 HB3 -0.17 -0.05 -0.09 -0.04 2.03 1.69 2wvsA1 MET 280 HG2 -0.08 -0.01 -0.34 -0.04 2.63 2.16 2wvsA1 MET 280 HG3 -0.10 -0.04 -0.11 -0.04 2.56 2.27 2wvsA1 MET 280 HE3 -0.08 0.09 -0.58 -0.04 2.10 1.49 2wvsA1 GLY 281 H -0.15 0.03 0.08 -0.55 8.43 7.84 2wvsA1 GLY 281 HA2 -0.16 -0.00 0.28 -0.51 4.01 3.63 2wvsA1 GLY 281 HA3 -0.22 0.12 0.45 -0.51 4.01 3.85 2wvsA1 ASP 282 H -0.15 0.72 0.34 -0.55 8.40 8.76 2wvsA1 ASP 282 HA -0.02 0.17 0.68 -0.75 4.63 4.71 2wvsA1 ASP 282 HB2 0.07 -0.05 0.11 -0.04 2.71 2.80 2wvsA1 ASP 282 HB3 -0.02 0.02 0.13 -0.04 2.70 2.78 2wvsA1 TYR 283 H -0.25 0.18 0.11 -0.55 8.29 7.79 2wvsA1 TYR 283 HA 0.15 0.31 0.58 -0.75 4.56 4.84 2wvsA1 TYR 283 HB2 0.31 0.02 -0.36 -0.04 3.06 2.99 2wvsA1 TYR 283 HB3 0.00 0.11 -0.26 -0.04 2.98 2.80 2wvsA1 TYR 283 HD2 0.07 0.06 -0.33 -0.04 7.15 6.91 2wvsA1 TYR 283 HE2 0.34 -0.02 -0.31 -0.04 6.85 6.82 2wvsA1 GLU 284 H 0.50 0.69 0.32 -0.55 8.60 9.57 2wvsA1 GLU 284 HA -0.03 -0.02 0.60 -0.75 4.29 4.09 2wvsA1 GLU 284 HB2 -0.22 0.13 0.13 -0.04 2.09 2.09 2wvsA1 GLU 284 HB3 0.69 0.08 0.20 -0.04 1.99 2.91 2wvsA1 GLU 284 HG2 -0.08 -0.05 0.06 -0.04 2.34 2.23 2wvsA1 GLU 284 HG3 0.23 0.09 0.00 -0.04 2.34 2.63 2wvsA1 SER 285 H 0.20 0.09 0.19 -0.55 8.46 8.39 2wvsA1 SER 285 HA 0.61 0.45 0.99 -0.75 4.49 5.79 2wvsA1 SER 285 HB2 0.68 0.07 0.15 -0.04 3.95 4.81 2wvsA1 SER 285 HB3 0.38 0.08 -0.15 -0.04 3.93 4.20 2wvsA1 GLY 286 H 0.12 0.09 0.02 -0.55 8.43 8.11 2wvsA1 GLY 286 HA2 0.04 0.09 0.60 -0.51 4.01 4.23 2wvsA1 GLY 286 HA3 -0.23 0.02 0.28 -0.51 4.01 3.58 2wvsA1 TYR 287 H 0.35 0.12 -0.12 -0.55 8.29 8.09 2wvsA1 TYR 287 HA 0.17 0.02 0.27 -0.75 4.56 4.27 2wvsA1 TYR 287 HB2 0.42 0.03 0.11 -0.04 3.06 3.57 2wvsA1 TYR 287 HB3 0.24 0.22 0.10 -0.04 2.98 3.49 2wvsA1 TYR 287 HD2 0.02 0.05 -0.23 -0.04 7.15 6.95 2wvsA1 TYR 287 HE2 -0.15 0.02 -0.18 -0.04 6.85 6.50 2wvsA1 GLN 288 H 0.28 0.26 0.21 -0.55 8.47 8.67 2wvsA1 GLN 288 HA 0.43 0.29 0.96 -0.75 4.36 5.29 2wvsA1 GLN 288 HB2 0.34 0.19 -0.09 -0.04 2.15 2.55 2wvsA1 GLN 288 HB3 0.34 -0.06 0.16 -0.04 2.02 2.42 2wvsA1 GLN 288 HG2 0.70 0.03 0.03 -0.04 2.40 3.12 2wvsA1 GLN 288 HG3 0.52 0.04 -0.07 -0.04 2.39 2.83 2wvsA1 GLN 288 HE21 0.30 -0.10 -0.03 -0.04 6.97 7.11 2wvsA1 GLN 288 HE22 0.41 0.06 -0.03 -0.04 7.69 8.09 2wvsA1 ARG 289 H 0.22 0.38 0.21 -0.55 8.46 8.72 2wvsA1 ARG 289 HA 0.04 0.01 0.36 -0.75 4.34 4.00 2wvsA1 ARG 289 HB2 0.11 0.17 0.07 -0.04 1.90 2.21 2wvsA1 ARG 289 HB3 0.01 0.03 0.24 -0.04 1.80 2.04 2wvsA1 ARG 289 HG2 -0.11 -0.09 0.10 -0.04 1.67 1.53 2wvsA1 ARG 289 HG3 0.28 -0.08 -0.22 -0.04 1.67 1.60 2wvsA1 ARG 289 HD2 -0.08 0.43 0.20 -0.04 3.22 3.73 2wvsA1 ARG 289 HD3 0.01 -0.17 -0.01 -0.04 3.22 3.01 2wvsA1 ARG 290 H 0.19 0.21 -0.33 -0.55 8.46 7.98 2wvsA1 ARG 290 HA 0.07 0.10 0.63 -0.75 4.34 4.39 2wvsA1 ARG 290 HB2 0.18 0.03 -0.07 -0.04 1.90 2.00 2wvsA1 ARG 290 HB3 0.10 0.08 -0.10 -0.04 1.80 1.84 2wvsA1 ARG 290 HG2 0.21 -0.10 -0.32 -0.04 1.67 1.43 2wvsA1 ARG 290 HG3 0.28 -0.06 -0.13 -0.04 1.67 1.72 2wvsA1 ARG 290 HD2 0.09 0.02 -0.06 -0.04 3.22 3.23 2wvsA1 ARG 290 HD3 0.11 0.07 0.06 -0.04 3.22 3.42 2wvsA1 LEU 291 H 0.00 0.19 0.09 -0.55 8.37 8.11 2wvsA1 LEU 291 HA -0.28 0.21 0.82 -0.75 4.35 4.34 2wvsA1 LEU 291 HB2 -0.33 -0.06 -0.04 -0.04 1.64 1.17 2wvsA1 LEU 291 HB3 -0.78 0.18 -0.04 -0.04 1.64 0.96 2wvsA1 LEU 291 HG -0.09 -0.12 -0.41 -0.04 1.64 0.98 2wvsA1 LEU 291 HD13 -0.36 -0.01 -0.08 -0.04 0.93 0.44 2wvsA1 LEU 291 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 2wvsA1 PRO 292 HA -0.17 0.01 0.56 -0.51 4.44 4.33 2wvsA1 PRO 292 HB2 -0.30 0.10 -0.09 -0.04 2.28 1.95 2wvsA1 PRO 292 HB3 -0.63 -0.02 0.06 -0.04 2.02 1.40 2wvsA1 PRO 292 HG2 -0.33 0.09 -0.02 -0.04 2.03 1.73 2wvsA1 PRO 292 HG3 -1.38 0.11 -0.01 -0.04 2.03 0.71 2wvsA1 PRO 292 HD2 -0.56 0.13 0.13 -0.04 3.68 3.34 2wvsA1 PRO 292 HD3 -2.18 0.08 0.05 -0.04 3.65 1.56 2wvsA1 ASP 293 H -0.01 0.07 0.14 -0.55 8.40 8.06 2wvsA1 ASP 293 HA 0.07 0.22 0.44 -0.75 4.63 4.60 2wvsA1 ASP 293 HB2 0.02 0.11 0.14 -0.04 2.71 2.94 2wvsA1 ASP 293 HB3 0.00 -0.16 0.17 -0.04 2.70 2.67 2wvsA1 PRO 294 HA 0.07 0.18 0.33 -0.51 4.44 4.50 2wvsA1 PRO 294 HB2 -0.05 -0.02 -0.02 -0.04 2.28 2.15 2wvsA1 PRO 294 HB3 -0.00 0.11 0.11 -0.04 2.02 2.21 2wvsA1 PRO 294 HG2 -0.16 0.03 0.06 -0.04 2.03 1.92 2wvsA1 PRO 294 HG3 -0.32 0.14 0.07 -0.04 2.03 1.88 2wvsA1 PRO 294 HD2 -0.01 0.01 0.19 -0.04 3.68 3.83 2wvsA1 PRO 294 HD3 0.10 0.24 0.24 -0.04 3.65 4.20 2wvsA1 VAL 295 H -0.00 -0.04 -0.31 -0.55 8.24 7.33 2wvsA1 VAL 295 HA 0.01 0.26 0.91 -0.75 4.13 4.56 2wvsA1 VAL 295 HB -0.01 -0.06 0.04 -0.04 2.12 2.05 2wvsA1 VAL 295 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.87 2wvsA1 VAL 295 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 2wvsA1 LYS 296 H -0.00 -0.05 -0.08 -0.55 8.42 7.73 2wvsA1 LYS 296 HA -0.01 0.26 0.71 -0.75 4.32 4.53 2wvsA1 LYS 296 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 2wvsA1 LYS 296 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 2wvsA1 LYS 296 HG2 -0.01 0.07 -0.04 -0.04 1.46 1.44 2wvsA1 LYS 296 HG3 -0.01 -0.08 -0.06 -0.04 1.46 1.27 2wvsA1 LYS 296 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 2wvsA1 LYS 296 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 2wvsA1 LYS 296 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2wvsA1 LYS 296 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2wvsA1 ASP 297 H -0.03 0.59 -0.02 -0.55 8.40 8.40 2wvsA1 ASP 297 HA -0.05 0.18 0.85 -0.75 4.63 4.86 2wvsA1 ASP 297 HB2 -0.07 0.20 0.05 -0.04 2.71 2.85 2wvsA1 ASP 297 HB3 -0.09 -0.01 0.20 -0.04 2.70 2.76 2wvsA1 LEU 298 H -0.07 0.20 -0.48 -0.55 8.37 7.49 2wvsA1 LEU 298 HA -0.19 0.14 0.29 -0.75 4.35 3.84 2wvsA1 LEU 298 HB2 -0.07 -0.01 -0.04 -0.04 1.64 1.48 2wvsA1 LEU 298 HB3 -0.14 0.03 0.02 -0.04 1.64 1.51 2wvsA1 LEU 298 HG -0.01 -0.02 -0.21 -0.04 1.64 1.35 2wvsA1 LEU 298 HD13 0.06 -0.01 0.00 -0.04 0.93 0.95 2wvsA1 LEU 298 HD23 0.01 0.04 0.02 -0.04 0.89 0.91 2wvsA1 LYS 299 H -0.15 0.03 -0.60 -0.55 8.42 7.15 2wvsA1 LYS 299 HA -0.23 0.09 0.38 -0.75 4.32 3.80 2wvsA1 LYS 299 HB2 -0.08 0.03 0.04 -0.04 1.87 1.82 2wvsA1 LYS 299 HB3 -0.07 -0.00 0.05 -0.04 1.79 1.72 2wvsA1 LYS 299 HG2 -0.12 -0.04 -0.02 -0.04 1.46 1.24 2wvsA1 LYS 299 HG3 -0.14 0.04 -0.29 -0.04 1.46 1.03 2wvsA1 LYS 299 HD2 0.20 0.01 -0.04 -0.04 1.69 1.81 2wvsA1 LYS 299 HD3 0.03 0.01 0.00 -0.04 1.68 1.69 2wvsA1 LYS 299 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 2wvsA1 LYS 299 HE3 0.08 0.00 0.01 -0.04 2.99 3.04 2wvsA1 VAL 300 H -0.41 0.44 -0.13 -0.55 8.24 7.59 2wvsA1 VAL 300 HA -1.85 -0.04 0.39 -0.75 4.13 1.88 2wvsA1 VAL 300 HB -1.13 0.02 0.07 -0.04 2.12 1.04 2wvsA1 VAL 300 HG13 -0.22 -0.03 0.05 -0.04 0.97 0.73 2wvsA1 VAL 300 HG23 -0.39 0.12 -0.09 -0.04 0.95 0.54 2wvsA1 THR 301 H -0.45 0.34 -0.60 -0.55 8.28 7.03 2wvsA1 THR 301 HA -0.07 0.29 0.50 -0.75 4.39 4.35 2wvsA1 THR 301 HB -0.29 -0.07 0.13 -0.04 4.32 4.05 2wvsA1 THR 301 HG23 -0.65 0.02 0.02 -0.04 1.22 0.57 2wvsA1 GLN 302 H -0.63 0.41 -0.37 -0.55 8.47 7.33 2wvsA1 GLN 302 HA -0.00 0.10 0.63 -0.75 4.36 4.34 2wvsA1 GLN 302 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 2wvsA1 GLN 302 HB3 0.13 -0.08 0.12 -0.04 2.02 2.15 2wvsA1 GLN 302 HG2 -0.03 -0.04 -0.02 -0.04 2.40 2.27 2wvsA1 GLN 302 HG3 -0.22 0.07 0.05 -0.04 2.39 2.25 2wvsA1 GLN 302 HE21 0.12 -0.09 0.03 -0.04 6.97 6.99 2wvsA1 GLN 302 HE22 -0.19 0.25 0.10 -0.04 7.69 7.80 2wvsA1 TRP 303 H -0.37 0.47 -0.15 -0.55 7.97 7.38 2wvsA1 TRP 303 HA 0.17 0.10 0.90 -0.75 4.62 5.04 2wvsA1 TRP 303 HB2 0.20 0.01 0.10 -0.04 3.23 3.50 2wvsA1 TRP 303 HB3 0.18 -0.01 -0.13 -0.04 3.23 3.22 2wvsA1 TRP 303 HD1 0.45 0.27 -0.26 -0.04 7.22 7.64 2wvsA1 TRP 303 HE1 0.13 -0.12 0.00 -0.04 10.20 10.17 2wvsA1 TRP 303 HE3 0.19 0.04 -0.12 -0.04 7.59 7.66 2wvsA1 TRP 303 HZ2 0.08 -0.08 -0.07 -0.04 7.44 7.33 2wvsA1 TRP 303 HZ3 0.07 0.01 -0.04 -0.04 7.13 7.13 2wvsA1 TRP 303 HH2 -0.12 -0.05 -0.11 -0.04 7.19 6.86 2wvsA1 ASP 304 H 0.40 0.07 0.24 -0.55 8.40 8.56 2wvsA1 ASP 304 HA 0.29 0.28 0.74 -0.75 4.63 5.19 2wvsA1 ASP 304 HB2 0.27 0.08 0.31 -0.04 2.71 3.32 2wvsA1 ASP 304 HB3 0.26 -0.03 0.11 -0.04 2.70 3.00 2wvsA1 TRP 305 H 0.10 0.43 0.39 -0.55 7.97 8.34 2wvsA1 TRP 305 HA 0.57 -0.05 0.49 -0.75 4.62 4.89 2wvsA1 TRP 305 HB2 0.53 -0.06 0.14 -0.04 3.23 3.80 2wvsA1 TRP 305 HB3 0.74 0.01 0.07 -0.04 3.23 4.00 2wvsA1 TRP 305 HD1 0.13 0.47 -0.09 -0.04 7.22 7.69 2wvsA1 TRP 305 HE1 -0.04 0.41 -0.23 -0.04 10.20 10.30 2wvsA1 TRP 305 HE3 0.38 -0.03 -0.35 -0.04 7.59 7.55 2wvsA1 TRP 305 HZ2 -0.03 0.07 -0.15 -0.04 7.44 7.30 2wvsA1 TRP 305 HZ3 0.01 -0.06 -0.07 -0.04 7.13 6.96 2wvsA1 TRP 305 HH2 -0.15 -0.04 -0.05 -0.04 7.19 6.91 2wvsA1 GLU 306 H 0.85 0.60 0.31 -0.55 8.60 9.82 2wvsA1 GLU 306 HA 0.11 0.20 0.95 -0.75 4.29 4.80 2wvsA1 GLU 306 HB2 0.36 0.01 -0.26 -0.04 2.09 2.16 2wvsA1 GLU 306 HB3 0.75 -0.10 -0.02 -0.04 1.99 2.59 2wvsA1 GLU 306 HG2 0.30 0.08 -0.39 -0.04 2.34 2.29 2wvsA1 GLU 306 HG3 0.15 0.06 -0.19 -0.04 2.34 2.32 2wvsA1 ALA 307 H 0.20 0.86 0.26 -0.55 8.40 9.17 2wvsA1 ALA 307 HA 0.56 0.27 1.01 -0.75 4.34 5.42 2wvsA1 ALA 307 HB3 0.41 -0.01 0.05 -0.04 1.41 1.82 2wvsA1 CYS 308 H 0.42 0.63 0.33 -0.55 8.50 9.34 2wvsA1 CYS 308 HA 0.29 0.21 0.98 -0.75 4.58 5.31 2wvsA1 CYS 308 HB2 0.48 0.01 0.07 -0.04 2.97 3.48 2wvsA1 CYS 308 HB3 0.54 -0.06 -0.08 -0.04 2.97 3.33 2wvsA1 MET 309 H 0.15 0.79 0.37 -0.55 8.47 9.23 2wvsA1 MET 309 HA -0.01 0.09 1.15 -0.75 4.52 5.00 2wvsA1 MET 309 HB2 -0.10 0.12 0.06 -0.04 2.15 2.19 2wvsA1 MET 309 HB3 0.03 -0.04 -0.18 -0.04 2.03 1.80 2wvsA1 MET 309 HG2 0.01 0.08 -0.08 -0.04 2.63 2.61 2wvsA1 MET 309 HG3 -0.09 -0.08 -0.03 -0.04 2.56 2.32 2wvsA1 MET 309 HE3 -0.12 0.01 -0.08 -0.04 2.10 1.87 2wvsA1 THR 310 H -0.43 0.17 0.17 -0.55 8.28 7.64 2wvsA1 THR 310 HA -0.60 0.07 0.85 -0.75 4.39 3.96 2wvsA1 THR 310 HB -0.66 -0.01 -0.03 -0.04 4.32 3.57 2wvsA1 THR 310 HG23 -1.99 -0.07 -0.24 -0.04 1.22 -1.11 2wvsA1 ILE 311 H -0.42 0.11 0.17 -0.55 8.25 7.55 2wvsA1 ILE 311 HA -0.31 0.11 0.76 -0.75 4.18 3.99 2wvsA1 ILE 311 HB -0.38 -0.04 0.18 -0.04 1.89 1.61 2wvsA1 ILE 311 HG12 -0.21 0.00 -0.01 -0.04 1.49 1.23 2wvsA1 ILE 311 HG13 -0.32 0.06 0.03 -0.04 1.21 0.94 2wvsA1 ILE 311 HG23 -0.22 -0.01 -0.07 -0.04 0.93 0.59 2wvsA1 ILE 311 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.69 2wvsA1 PRO 312 HA -0.55 0.32 0.92 -0.51 4.44 4.61 2wvsA1 PRO 312 HB2 -0.62 -0.13 0.04 -0.04 2.28 1.53 2wvsA1 PRO 312 HB3 -1.11 0.10 0.07 -0.04 2.02 1.04 2wvsA1 PRO 312 HG2 -0.68 -0.10 -0.04 -0.04 2.03 1.16 2wvsA1 PRO 312 HG3 -1.70 0.03 0.02 -0.04 2.03 0.34 2wvsA1 PRO 312 HD2 -0.76 0.01 0.22 -0.04 3.68 3.10 2wvsA1 PRO 312 HD3 -2.35 0.11 0.10 -0.04 3.65 1.47 2wvsA1 GLU 313 H -0.31 0.14 0.07 -0.55 8.60 7.96 2wvsA1 GLU 313 HA -0.18 0.16 0.27 -0.75 4.29 3.79 2wvsA1 GLU 313 HB2 -0.09 0.02 0.09 -0.04 2.09 2.08 2wvsA1 GLU 313 HB3 -0.15 -0.06 0.14 -0.04 1.99 1.87 2wvsA1 GLU 313 HG2 -0.12 -0.04 -0.23 -0.04 2.34 1.91 2wvsA1 GLU 313 HG3 -0.10 0.03 -0.23 -0.04 2.34 2.00 2wvsA1 ASN 314 H -0.25 0.08 -0.20 -0.55 8.53 7.61 2wvsA1 ASN 314 HA -0.28 0.18 0.55 -0.75 4.76 4.46 2wvsA1 ASN 314 HB2 -0.08 0.11 -0.24 -0.04 2.88 2.63 2wvsA1 ASN 314 HB3 -0.07 -0.01 0.10 -0.04 2.79 2.77 2wvsA1 ASN 314 HD21 0.06 -0.03 0.01 -0.04 7.03 7.03 2wvsA1 ASN 314 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 2wvsA1 GLN 315 H -0.45 0.35 -0.19 -0.55 8.47 7.64 2wvsA1 GLN 315 HA 0.03 -0.03 0.77 -0.75 4.36 4.37 2wvsA1 GLN 315 HB2 -0.25 0.01 0.02 -0.04 2.15 1.90 2wvsA1 GLN 315 HB3 0.14 0.10 -0.04 -0.04 2.02 2.18 2wvsA1 GLN 315 HG2 -0.20 -0.13 -0.54 -0.04 2.40 1.48 2wvsA1 GLN 315 HG3 -0.17 0.04 -0.12 -0.04 2.39 2.10 2wvsA1 GLN 315 HE21 0.04 0.39 -0.40 -0.04 6.97 6.96 2wvsA1 GLN 315 HE22 -0.17 0.01 -0.18 -0.04 7.69 7.31 2wvsA1 TRP 316 H 0.24 -0.10 0.03 -0.55 7.97 7.59 2wvsA1 TRP 316 HA -0.16 0.28 0.84 -0.75 4.62 4.82 2wvsA1 TRP 316 HB2 -0.43 -0.19 0.03 -0.04 3.23 2.59 2wvsA1 TRP 316 HB3 -1.41 0.06 -0.11 -0.04 3.23 1.73 2wvsA1 TRP 316 HD1 0.02 -0.10 -0.16 -0.04 7.22 6.94 2wvsA1 TRP 316 HE1 0.05 0.06 -0.13 -0.04 10.20 10.14 2wvsA1 TRP 316 HE3 -0.48 -0.03 -0.16 -0.04 7.59 6.88 2wvsA1 TRP 316 HZ2 0.09 0.06 -0.12 -0.04 7.44 7.43 2wvsA1 TRP 316 HZ3 -0.17 0.03 -0.25 -0.04 7.13 6.69 2wvsA1 TRP 316 HH2 0.07 0.15 -0.33 -0.04 7.19 7.04 2wvsA1 GLY 317 H 0.09 -0.16 0.04 -0.55 8.43 7.85 2wvsA1 GLY 317 HA2 0.49 0.31 0.64 -0.51 4.01 4.94 2wvsA1 GLY 317 HA3 0.19 -0.09 0.17 -0.51 4.01 3.77 2wvsA1 TYR 318 H 0.63 0.17 0.01 -0.55 8.29 8.56 2wvsA1 TYR 318 HA 0.28 0.06 0.41 -0.75 4.56 4.56 2wvsA1 TYR 318 HB2 0.25 0.38 -0.04 -0.04 3.06 3.60 2wvsA1 TYR 318 HB3 0.31 -0.14 0.11 -0.04 2.98 3.22 2wvsA1 TYR 318 HD2 0.07 0.06 -0.07 -0.04 7.15 7.17 2wvsA1 TYR 318 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.70 2wvsA1 HIS 319 H -0.02 0.21 0.14 -0.55 8.41 8.19 2wvsA1 HIS 319 HA 0.05 0.25 0.70 -0.75 4.63 4.87 2wvsA1 HIS 319 HB2 0.20 -0.08 -0.04 -0.04 3.26 3.30 2wvsA1 HIS 319 HB3 0.30 -0.03 -0.04 -0.04 3.20 3.38 2wvsA1 HIS 319 HD2 0.20 -0.10 -0.01 -0.04 6.97 7.02 2wvsA1 HIS 319 HE1 0.11 -0.04 0.03 -0.04 7.75 7.81 2wvsA1 LYS 320 H -0.26 0.83 0.28 -0.55 8.42 8.73 2wvsA1 LYS 320 HA -0.28 0.02 0.38 -0.75 4.32 3.68 2wvsA1 LYS 320 HB2 0.10 -0.04 0.11 -0.04 1.87 2.01 2wvsA1 LYS 320 HB3 0.19 0.04 0.12 -0.04 1.79 2.10 2wvsA1 LYS 320 HG2 -0.07 0.24 0.18 -0.04 1.46 1.77 2wvsA1 LYS 320 HG3 0.08 -0.06 -0.04 -0.04 1.46 1.40 2wvsA1 LYS 320 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.63 2wvsA1 LYS 320 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 2wvsA1 LYS 320 HE2 0.16 -0.07 -0.01 -0.04 2.99 3.02 2wvsA1 LYS 320 HE3 0.10 0.04 0.00 -0.04 2.99 3.10 2wvsA1 ASP 321 H 0.63 0.14 -0.30 -0.55 8.40 8.32 2wvsA1 ASP 321 HA 0.12 0.16 0.88 -0.75 4.63 5.04 2wvsA1 ASP 321 HB2 0.17 0.05 -0.07 -0.04 2.71 2.82 2wvsA1 ASP 321 HB3 0.28 0.05 0.16 -0.04 2.70 3.14 2wvsA1 TRP 322 H 0.22 0.27 0.08 -0.55 7.97 7.99 2wvsA1 TRP 322 HA -0.11 0.12 0.59 -0.75 4.62 4.46 2wvsA1 TRP 322 HB2 -0.04 0.01 0.11 -0.04 3.23 3.26 2wvsA1 TRP 322 HB3 -0.08 0.05 0.10 -0.04 3.23 3.26 2wvsA1 TRP 322 HD1 -0.08 -0.02 -0.27 -0.04 7.22 6.81 2wvsA1 TRP 322 HE1 -0.06 -0.07 -0.00 -0.04 10.20 10.02 2wvsA1 TRP 322 HE3 -0.07 0.03 -0.01 -0.04 7.59 7.49 2wvsA1 TRP 322 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.37 2wvsA1 TRP 322 HZ3 -0.06 0.04 -0.10 -0.04 7.13 6.97 2wvsA1 TRP 322 HH2 -0.07 0.04 -0.01 -0.04 7.19 7.11 2wvsA1 SER 323 H 0.12 0.04 -0.36 -0.55 8.46 7.71 2wvsA1 SER 323 HA 0.04 0.17 0.59 -0.75 4.49 4.54 2wvsA1 SER 323 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2wvsA1 SER 323 HB3 0.06 -0.05 0.06 -0.04 3.93 3.96 2wvsA1 LEU 324 H 0.00 0.22 -0.31 -0.55 8.37 7.74 2wvsA1 LEU 324 HA -0.02 0.07 0.28 -0.75 4.35 3.93 2wvsA1 LEU 324 HB2 -0.13 0.07 0.04 -0.04 1.64 1.57 2wvsA1 LEU 324 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.61 2wvsA1 LEU 324 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 2wvsA1 LEU 324 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.88 2wvsA1 LEU 324 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 2wvsA1 SER 325 H -0.09 0.31 -0.54 -0.55 8.46 7.59 2wvsA1 SER 325 HA -0.06 0.12 0.52 -0.75 4.49 4.32 2wvsA1 SER 325 HB2 -0.11 -0.05 0.17 -0.04 3.95 3.92 2wvsA1 SER 325 HB3 -0.14 0.11 -0.19 -0.04 3.93 3.67 2wvsA1 TYR 326 H 0.04 0.10 0.12 -0.55 8.29 8.00 2wvsA1 TYR 326 HA -0.09 0.09 0.58 -0.75 4.56 4.38 2wvsA1 TYR 326 HB2 -0.08 0.01 0.11 -0.04 3.06 3.06 2wvsA1 TYR 326 HB3 -0.12 -0.02 0.05 -0.04 2.98 2.85 2wvsA1 TYR 326 HD2 -0.08 -0.00 -0.12 -0.04 7.15 6.91 2wvsA1 TYR 326 HE2 -0.06 -0.04 -0.06 -0.04 6.85 6.65 2wvsA1 VAL 327 H -0.94 0.19 0.19 -0.55 8.24 7.13 2wvsA1 VAL 327 HA -0.52 0.13 0.89 -0.75 4.13 3.88 2wvsA1 VAL 327 HB -0.29 -0.03 0.12 -0.04 2.12 1.87 2wvsA1 VAL 327 HG13 -0.20 0.00 -0.17 -0.04 0.97 0.57 2wvsA1 VAL 327 HG23 -0.29 0.02 -0.05 -0.04 0.95 0.59 2wvsA1 LYS 328 H -0.35 0.63 0.15 -0.55 8.42 8.29 2wvsA1 LYS 328 HA -0.09 -0.05 0.31 -0.75 4.32 3.73 2wvsA1 LYS 328 HB2 -0.17 0.06 0.17 -0.04 1.87 1.89 2wvsA1 LYS 328 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.61 2wvsA1 LYS 328 HG2 0.04 -0.10 -0.03 -0.04 1.46 1.33 2wvsA1 LYS 328 HG3 -0.08 0.04 -0.01 -0.04 1.46 1.37 2wvsA1 LYS 328 HD2 -0.16 0.15 0.10 -0.04 1.69 1.74 2wvsA1 LYS 328 HD3 -0.08 -0.09 -0.07 -0.04 1.68 1.40 2wvsA1 LYS 328 HE2 -0.09 -0.09 -0.01 -0.04 2.99 2.75 2wvsA1 LYS 328 HE3 -0.05 -0.11 -0.06 -0.04 2.99 2.73 2wvsA1 THR 329 H 0.00 0.04 0.20 -0.55 8.28 7.98 2wvsA1 THR 329 HA -0.04 0.23 0.72 -0.75 4.39 4.55 2wvsA1 THR 329 HB 0.01 0.02 0.17 -0.04 4.32 4.48 2wvsA1 THR 329 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 2wvsA1 PRO 330 HA -0.03 0.12 0.48 -0.51 4.44 4.50 2wvsA1 PRO 330 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 2wvsA1 PRO 330 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 2wvsA1 PRO 330 HG2 0.03 0.08 0.10 -0.04 2.03 2.20 2wvsA1 PRO 330 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 2wvsA1 PRO 330 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 2wvsA1 PRO 330 HD3 0.00 0.18 0.23 -0.04 3.65 4.02 2wvsA1 ILE 331 H -0.01 0.15 -0.09 -0.55 8.25 7.74 2wvsA1 ILE 331 HA -0.08 0.13 0.44 -0.75 4.18 3.92 2wvsA1 ILE 331 HB 0.02 -0.05 0.10 -0.04 1.89 1.93 2wvsA1 ILE 331 HG12 -0.04 0.07 0.08 -0.04 1.49 1.55 2wvsA1 ILE 331 HG13 0.00 -0.06 0.06 -0.04 1.21 1.18 2wvsA1 ILE 331 HG23 0.10 0.03 -0.04 -0.04 0.93 0.98 2wvsA1 ILE 331 HD13 0.04 0.03 0.06 -0.04 0.88 0.97 2wvsA1 GLU 332 H -0.01 0.04 -0.24 -0.55 8.60 7.83 2wvsA1 GLU 332 HA -0.06 0.06 0.42 -0.75 4.29 3.95 2wvsA1 GLU 332 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 2wvsA1 GLU 332 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 2wvsA1 GLU 332 HG2 0.00 0.05 0.03 -0.04 2.34 2.39 2wvsA1 GLU 332 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 2wvsA1 VAL 333 H -0.07 0.40 -0.32 -0.55 8.24 7.70 2wvsA1 VAL 333 HA -0.10 0.04 0.51 -0.75 4.13 3.83 2wvsA1 VAL 333 HB -0.07 0.11 0.10 -0.04 2.12 2.22 2wvsA1 VAL 333 HG13 -0.08 -0.01 -0.10 -0.04 0.97 0.74 2wvsA1 VAL 333 HG23 -0.10 0.05 -0.10 -0.04 0.95 0.76 2wvsA1 ILE 334 H -0.14 0.57 -0.03 -0.55 8.25 8.10 2wvsA1 ILE 334 HA -0.21 0.05 0.38 -0.75 4.18 3.64 2wvsA1 ILE 334 HB -0.31 0.02 0.15 -0.04 1.89 1.70 2wvsA1 ILE 334 HG12 -0.19 -0.01 -0.01 -0.04 1.49 1.25 2wvsA1 ILE 334 HG13 -0.17 0.29 0.03 -0.04 1.21 1.33 2wvsA1 ILE 334 HG23 -1.35 0.00 -0.10 -0.04 0.93 -0.56 2wvsA1 ILE 334 HD13 -0.37 -0.01 -0.06 -0.04 0.88 0.39 2wvsA1 ASP 335 H -0.23 0.61 -0.12 -0.55 8.40 8.11 2wvsA1 ASP 335 HA -1.13 0.05 0.44 -0.75 4.63 3.23 2wvsA1 ASP 335 HB2 -0.46 0.07 0.08 -0.04 2.71 2.36 2wvsA1 ASP 335 HB3 -0.24 0.08 0.05 -0.04 2.70 2.55 2wvsA1 ARG 336 H -0.17 0.36 -0.31 -0.55 8.46 7.78 2wvsA1 ARG 336 HA -0.11 0.00 0.36 -0.75 4.34 3.84 2wvsA1 ARG 336 HB2 -0.10 0.00 0.12 -0.04 1.90 1.88 2wvsA1 ARG 336 HB3 -0.07 0.00 -0.06 -0.04 1.80 1.63 2wvsA1 ARG 336 HG2 -0.05 0.00 -0.06 -0.04 1.67 1.51 2wvsA1 ARG 336 HG3 -0.08 -0.03 0.00 -0.04 1.67 1.53 2wvsA1 ARG 336 HD2 -0.08 0.22 -0.03 -0.04 3.22 3.30 2wvsA1 ARG 336 HD3 -0.07 -0.05 -0.05 -0.04 3.22 3.01 2wvsA1 ILE 337 H -0.14 0.56 -0.15 -0.55 8.25 7.97 2wvsA1 ILE 337 HA -0.08 0.00 0.31 -0.75 4.18 3.65 2wvsA1 ILE 337 HB -0.11 0.09 0.10 -0.04 1.89 1.93 2wvsA1 ILE 337 HG12 -0.05 -0.03 -0.06 -0.04 1.49 1.31 2wvsA1 ILE 337 HG13 -0.08 0.09 0.02 -0.04 1.21 1.19 2wvsA1 ILE 337 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.68 2wvsA1 ILE 337 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 2wvsA1 VAL 338 H -0.20 0.51 -0.21 -0.55 8.24 7.79 2wvsA1 VAL 338 HA -0.06 0.09 0.33 -0.75 4.13 3.74 2wvsA1 VAL 338 HB -0.21 0.00 0.09 -0.04 2.12 1.96 2wvsA1 VAL 338 HG13 0.15 -0.00 -0.14 -0.04 0.97 0.93 2wvsA1 VAL 338 HG23 0.13 0.04 -0.07 -0.04 0.95 1.01 2wvsA1 HIS 339 H -0.53 0.70 -0.07 -0.55 8.41 7.97 2wvsA1 HIS 339 HA -0.99 -0.03 0.37 -0.75 4.63 3.23 2wvsA1 HIS 339 HB2 -0.56 0.03 0.06 -0.04 3.26 2.75 2wvsA1 HIS 339 HB3 -0.24 0.08 0.12 -0.04 3.20 3.11 2wvsA1 HIS 339 HD2 0.04 0.00 -0.19 -0.04 6.97 6.78 2wvsA1 HIS 339 HE1 0.01 -0.08 -0.13 -0.04 7.75 7.51 2wvsA1 ALA 340 H -0.08 0.55 -0.26 -0.55 8.40 8.06 2wvsA1 ALA 340 HA 0.24 -0.06 0.25 -0.75 4.34 4.02 2wvsA1 ALA 340 HB3 -0.18 0.01 -0.17 -0.04 1.41 1.04 2wvsA1 VAL 341 H -0.07 0.40 -0.16 -0.55 8.24 7.86 2wvsA1 VAL 341 HA -0.08 0.20 0.41 -0.75 4.13 3.89 2wvsA1 VAL 341 HB -0.01 0.03 0.13 -0.04 2.12 2.23 2wvsA1 VAL 341 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2wvsA1 VAL 341 HG23 -0.07 0.07 0.07 -0.04 0.95 0.99 2wvsA1 SER 342 H 0.03 0.62 -0.15 -0.55 8.46 8.41 2wvsA1 SER 342 HA 0.18 0.08 0.42 -0.75 4.49 4.41 2wvsA1 SER 342 HB2 0.26 -0.01 0.24 -0.04 3.95 4.39 2wvsA1 SER 342 HB3 0.11 -0.01 0.04 -0.04 3.93 4.04 2wvsA1 MET 343 H 0.24 0.40 -0.55 -0.55 8.47 8.01 2wvsA1 MET 343 HA 0.26 0.06 0.84 -0.75 4.52 4.93 2wvsA1 MET 343 HB2 0.54 0.07 0.04 -0.04 2.15 2.77 2wvsA1 MET 343 HB3 0.20 -0.10 0.09 -0.04 2.03 2.17 2wvsA1 MET 343 HG2 0.21 -0.01 -0.07 -0.04 2.63 2.72 2wvsA1 MET 343 HG3 0.29 0.07 -0.22 -0.04 2.56 2.66 2wvsA1 MET 343 HE3 -0.04 -0.03 -0.37 -0.04 2.10 1.62 2wvsA1 GLY 344 H 0.16 0.60 -0.15 -0.55 8.43 8.50 2wvsA1 GLY 344 HA2 0.08 -0.01 0.41 -0.51 4.01 3.98 2wvsA1 GLY 344 HA3 0.16 0.04 0.43 -0.51 4.01 4.12 2wvsA1 GLY 345 H -0.30 0.49 0.06 -0.55 8.43 8.13 2wvsA1 GLY 345 HA2 -1.28 0.12 0.91 -0.51 4.01 3.25 2wvsA1 GLY 345 HA3 -2.88 -0.09 0.14 -0.51 4.01 0.67 2wvsA1 ASN 346 H -0.44 0.54 0.44 -0.55 8.53 8.52 2wvsA1 ASN 346 HA -0.16 0.27 0.93 -0.75 4.76 5.04 2wvsA1 ASN 346 HB2 -0.05 -0.18 0.14 -0.04 2.88 2.75 2wvsA1 ASN 346 HB3 0.01 0.04 0.03 -0.04 2.79 2.84 2wvsA1 ASN 346 HD21 -0.70 0.43 0.01 -0.04 7.03 6.73 2wvsA1 ASN 346 HD22 -0.37 -0.13 -0.14 -0.04 7.74 7.05 2wvsA1 MET 347 H -0.05 0.74 0.38 -0.55 8.47 8.99 2wvsA1 MET 347 HA 0.04 0.17 0.81 -0.75 4.52 4.79 2wvsA1 MET 347 HB2 -0.04 0.04 -0.08 -0.04 2.15 2.02 2wvsA1 MET 347 HB3 -0.05 0.04 0.09 -0.04 2.03 2.07 2wvsA1 MET 347 HG2 -0.04 -0.08 -0.26 -0.04 2.63 2.21 2wvsA1 MET 347 HG3 -0.02 -0.03 -0.45 -0.04 2.56 2.03 2wvsA1 MET 347 HE3 0.01 -0.03 -0.26 -0.04 2.10 1.78 2wvsA1 VAL 348 H 0.09 0.55 0.26 -0.55 8.24 8.58 2wvsA1 VAL 348 HA -0.11 0.25 0.83 -0.75 4.13 4.35 2wvsA1 VAL 348 HB 0.18 -0.09 0.02 -0.04 2.12 2.19 2wvsA1 VAL 348 HG13 -0.13 -0.04 -0.51 -0.04 0.97 0.25 2wvsA1 VAL 348 HG23 -0.09 0.03 -0.29 -0.04 0.95 0.55 2wvsA1 VAL 349 H 0.00 0.57 0.19 -0.55 8.24 8.45 2wvsA1 VAL 349 HA -0.05 0.14 0.86 -0.75 4.13 4.33 2wvsA1 VAL 349 HB 0.01 0.02 0.17 -0.04 2.12 2.28 2wvsA1 VAL 349 HG13 -0.30 0.01 -0.13 -0.04 0.97 0.51 2wvsA1 VAL 349 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.80 2wvsA1 ASN 350 H -0.12 0.65 0.32 -0.55 8.53 8.83 2wvsA1 ASN 350 HA 0.29 0.01 0.72 -0.75 4.76 5.02 2wvsA1 ASN 350 HB2 0.25 -0.05 -0.03 -0.04 2.88 3.01 2wvsA1 ASN 350 HB3 -0.24 -0.01 0.14 -0.04 2.79 2.64 2wvsA1 ASN 350 HD21 0.21 0.50 -0.17 -0.04 7.03 7.53 2wvsA1 ASN 350 HD22 -0.08 -0.05 -0.16 -0.04 7.74 7.41 2wvsA1 PHE 351 H 0.44 0.66 0.39 -0.55 8.34 9.27 2wvsA1 PHE 351 HA 0.23 0.05 0.76 -0.75 4.62 4.90 2wvsA1 PHE 351 HB2 0.23 0.08 0.17 -0.04 3.15 3.59 2wvsA1 PHE 351 HB3 0.29 -0.11 0.01 -0.04 3.06 3.21 2wvsA1 PHE 351 HD2 0.10 -0.02 0.00 -0.04 7.28 7.32 2wvsA1 PHE 351 HE2 -0.04 0.05 -0.00 -0.04 7.38 7.35 2wvsA1 PHE 351 HZ -0.05 0.02 -0.06 -0.04 7.32 7.19 2wvsA1 GLY 352 H 0.37 0.12 0.00 -0.55 8.43 8.37 2wvsA1 GLY 352 HA2 0.42 0.31 1.03 -0.51 4.01 5.26 2wvsA1 GLY 352 HA3 0.40 -0.03 0.25 -0.51 4.01 4.12 2wvsA1 PRO 353 HA -0.52 -0.05 0.33 -0.51 4.44 3.69 2wvsA1 PRO 353 HB2 -1.51 0.03 -0.06 -0.04 2.28 0.70 2wvsA1 PRO 353 HB3 -1.40 0.05 -0.10 -0.04 2.02 0.53 2wvsA1 PRO 353 HG2 -0.49 0.02 -0.09 -0.04 2.03 1.43 2wvsA1 PRO 353 HG3 -1.01 0.04 -0.08 -0.04 2.03 0.94 2wvsA1 PRO 353 HD2 0.24 0.27 0.04 -0.04 3.68 4.18 2wvsA1 PRO 353 HD3 0.19 0.18 -0.38 -0.04 3.65 3.60 2wvsA1 GLN 354 H -0.34 0.50 0.32 -0.55 8.47 8.41 2wvsA1 GLN 354 HA -0.62 0.14 0.62 -0.75 4.36 3.74 2wvsA1 GLN 354 HB2 -0.22 -0.03 0.10 -0.04 2.15 1.97 2wvsA1 GLN 354 HB3 -0.33 -0.06 0.14 -0.04 2.02 1.72 2wvsA1 GLN 354 HG2 -0.70 0.07 0.07 -0.04 2.40 1.81 2wvsA1 GLN 354 HG3 -0.21 -0.10 0.11 -0.04 2.39 2.15 2wvsA1 GLN 354 HE21 -0.03 0.06 -0.05 -0.04 6.97 6.91 2wvsA1 GLN 354 HE22 0.03 -0.03 0.04 -0.04 7.69 7.70 2wvsA1 ALA 355 H -0.21 0.29 0.14 -0.55 8.40 8.08 2wvsA1 ALA 355 HA 0.09 0.07 0.42 -0.75 4.34 4.17 2wvsA1 ALA 355 HB3 -0.07 0.04 -0.06 -0.04 1.41 1.28 2wvsA1 ASP 356 H -0.09 0.06 -0.23 -0.55 8.40 7.59 2wvsA1 ASP 356 HA -0.09 0.14 0.36 -0.75 4.63 4.28 2wvsA1 ASP 356 HB2 -0.04 0.01 0.11 -0.04 2.71 2.76 2wvsA1 ASP 356 HB3 -0.06 0.06 0.06 -0.04 2.70 2.72 2wvsA1 GLY 357 H 0.07 0.41 -0.63 -0.55 8.43 7.74 2wvsA1 GLY 357 HA2 0.07 0.06 0.16 -0.51 4.01 3.79 2wvsA1 GLY 357 HA3 0.22 0.13 0.49 -0.51 4.01 4.34 2wvsA1 ASP 358 H -0.09 -0.04 -0.20 -0.55 8.40 7.53 2wvsA1 ASP 358 HA -0.02 0.26 0.78 -0.75 4.63 4.90 2wvsA1 ASP 358 HB2 0.01 0.07 -0.18 -0.04 2.71 2.57 2wvsA1 ASP 358 HB3 -0.05 -0.07 -0.13 -0.04 2.70 2.41 2wvsA1 PHE 359 H 0.09 0.24 0.09 -0.55 8.34 8.21 2wvsA1 PHE 359 HA -0.18 0.00 0.83 -0.75 4.62 4.51 2wvsA1 PHE 359 HB2 -0.20 0.04 0.08 -0.04 3.15 3.03 2wvsA1 PHE 359 HB3 -0.14 0.02 -0.01 -0.04 3.06 2.90 2wvsA1 PHE 359 HD2 -0.32 -0.03 -0.04 -0.04 7.28 6.84 2wvsA1 PHE 359 HE2 -1.30 0.01 -0.08 -0.04 7.38 5.98 2wvsA1 PHE 359 HZ -1.62 0.03 -0.08 -0.04 7.32 5.61 2wvsA1 ARG 360 H 0.01 0.11 0.14 -0.55 8.46 8.17 2wvsA1 ARG 360 HA -0.02 0.16 0.53 -0.75 4.34 4.25 2wvsA1 ARG 360 HB2 -0.15 0.07 0.15 -0.04 1.90 1.93 2wvsA1 ARG 360 HB3 0.01 0.07 0.17 -0.04 1.80 2.01 2wvsA1 ARG 360 HG2 -0.06 -0.05 0.07 -0.04 1.67 1.58 2wvsA1 ARG 360 HG3 -0.26 -0.27 -0.16 -0.04 1.67 0.94 2wvsA1 ARG 360 HD2 -0.43 0.08 0.04 -0.04 3.22 2.87 2wvsA1 ARG 360 HD3 -1.48 0.01 -0.00 -0.04 3.22 1.71 2wvsA1 PRO 361 HA 0.00 0.11 0.49 -0.51 4.44 4.53 2wvsA1 PRO 361 HB2 -0.02 0.00 0.08 -0.04 2.28 2.31 2wvsA1 PRO 361 HB3 -0.00 0.08 0.08 -0.04 2.02 2.15 2wvsA1 PRO 361 HG2 -0.01 0.08 0.11 -0.04 2.03 2.16 2wvsA1 PRO 361 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 2wvsA1 PRO 361 HD2 -0.05 0.09 0.24 -0.04 3.68 3.92 2wvsA1 PRO 361 HD3 -0.02 0.17 0.26 -0.04 3.65 4.02 2wvsA1 GLU 362 H -0.08 0.14 -0.13 -0.55 8.60 7.98 2wvsA1 GLU 362 HA 0.06 0.11 0.42 -0.75 4.29 4.13 2wvsA1 GLU 362 HB2 -0.05 -0.01 0.01 -0.04 2.09 1.99 2wvsA1 GLU 362 HB3 0.26 0.08 0.05 -0.04 1.99 2.34 2wvsA1 GLU 362 HG2 0.18 0.07 0.02 -0.04 2.34 2.56 2wvsA1 GLU 362 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 2wvsA1 GLU 363 H 0.02 0.16 -0.38 -0.55 8.60 7.86 2wvsA1 GLU 363 HA 0.23 0.13 0.53 -0.75 4.29 4.44 2wvsA1 GLU 363 HB2 0.22 0.06 0.07 -0.04 2.09 2.40 2wvsA1 GLU 363 HB3 0.53 0.05 -0.01 -0.04 1.99 2.51 2wvsA1 GLU 363 HG2 0.30 0.12 0.05 -0.04 2.34 2.77 2wvsA1 GLU 363 HG3 0.16 -0.07 -0.03 -0.04 2.34 2.36 2wvsA1 LYS 364 H 0.04 0.31 -0.09 -0.55 8.42 8.13 2wvsA1 LYS 364 HA -0.09 0.06 0.42 -0.75 4.32 3.96 2wvsA1 LYS 364 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2wvsA1 LYS 364 HB3 -0.04 0.03 0.02 -0.04 1.79 1.76 2wvsA1 LYS 364 HG2 -0.11 -0.02 0.00 -0.04 1.46 1.30 2wvsA1 LYS 364 HG3 0.02 0.04 -0.06 -0.04 1.46 1.42 2wvsA1 LYS 364 HD2 0.01 0.02 -0.08 -0.04 1.69 1.61 2wvsA1 LYS 364 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 2wvsA1 LYS 364 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2wvsA1 LYS 364 HE3 0.09 -0.12 0.07 -0.04 2.99 2.99 2wvsA1 ALA 365 H 0.03 0.54 -0.08 -0.55 8.40 8.34 2wvsA1 ALA 365 HA 0.02 0.04 0.46 -0.75 4.34 4.11 2wvsA1 ALA 365 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 2wvsA1 MET 366 H 0.08 0.48 -0.17 -0.55 8.47 8.31 2wvsA1 MET 366 HA 0.05 -0.03 0.52 -0.75 4.52 4.31 2wvsA1 MET 366 HB2 0.08 0.06 0.17 -0.04 2.15 2.42 2wvsA1 MET 366 HB3 0.15 0.09 0.21 -0.04 2.03 2.44 2wvsA1 MET 366 HG2 -0.05 0.00 -0.04 -0.04 2.63 2.50 2wvsA1 MET 366 HG3 0.06 0.02 -0.28 -0.04 2.56 2.32 2wvsA1 MET 366 HE3 -0.03 -0.00 -0.17 -0.04 2.10 1.85 2wvsA1 ALA 367 H 0.13 0.62 -0.03 -0.55 8.40 8.58 2wvsA1 ALA 367 HA 0.11 0.01 0.40 -0.75 4.34 4.11 2wvsA1 ALA 367 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2wvsA1 THR 368 H 0.02 0.51 -0.23 -0.55 8.28 8.03 2wvsA1 THR 368 HA 0.01 0.09 0.39 -0.75 4.39 4.13 2wvsA1 THR 368 HB 0.02 0.03 0.15 -0.04 4.32 4.47 2wvsA1 THR 368 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 2wvsA1 ALA 369 H 0.05 0.54 -0.08 -0.55 8.40 8.37 2wvsA1 ALA 369 HA 0.08 0.00 0.43 -0.75 4.34 4.10 2wvsA1 ALA 369 HB3 0.06 -0.01 0.16 -0.04 1.41 1.58 2wvsA1 ILE 370 H 0.08 0.66 0.04 -0.55 8.25 8.48 2wvsA1 ILE 370 HA 0.14 -0.06 0.49 -0.75 4.18 4.00 2wvsA1 ILE 370 HB 0.09 0.08 0.15 -0.04 1.89 2.17 2wvsA1 ILE 370 HG12 0.01 -0.06 0.00 -0.04 1.49 1.40 2wvsA1 ILE 370 HG13 0.04 0.01 0.09 -0.04 1.21 1.31 2wvsA1 ILE 370 HG23 0.10 0.05 -0.10 -0.04 0.93 0.93 2wvsA1 ILE 370 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.75 2wvsA1 GLY 371 H 0.08 0.50 -0.05 -0.55 8.43 8.41 2wvsA1 GLY 371 HA2 0.09 0.12 0.35 -0.51 4.01 4.06 2wvsA1 GLY 371 HA3 0.06 0.27 0.47 -0.51 4.01 4.30 2wvsA1 LYS 372 H 0.10 0.43 -0.17 -0.55 8.42 8.23 2wvsA1 LYS 372 HA 0.03 0.03 0.43 -0.75 4.32 4.06 2wvsA1 LYS 372 HB2 0.13 0.07 0.19 -0.04 1.87 2.21 2wvsA1 LYS 372 HB3 0.06 -0.07 0.02 -0.04 1.79 1.77 2wvsA1 LYS 372 HG2 0.03 -0.04 0.05 -0.04 1.46 1.47 2wvsA1 LYS 372 HG3 0.06 0.28 0.09 -0.04 1.46 1.84 2wvsA1 LYS 372 HD2 0.07 -0.02 0.02 -0.04 1.69 1.72 2wvsA1 LYS 372 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 2wvsA1 LYS 372 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 2wvsA1 LYS 372 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 2wvsA1 TRP 373 H 0.31 0.50 0.01 -0.55 7.97 8.24 2wvsA1 TRP 373 HA 0.14 -0.01 0.43 -0.75 4.62 4.44 2wvsA1 TRP 373 HB2 0.08 0.01 0.16 -0.04 3.23 3.44 2wvsA1 TRP 373 HB3 0.08 0.08 0.16 -0.04 3.23 3.51 2wvsA1 TRP 373 HD1 0.12 -0.03 0.03 -0.04 7.22 7.30 2wvsA1 TRP 373 HE1 -0.37 0.42 0.03 -0.04 10.20 10.23 2wvsA1 TRP 373 HE3 0.06 0.10 -0.33 -0.04 7.59 7.38 2wvsA1 TRP 373 HZ2 -0.53 -0.02 -0.29 -0.04 7.44 6.56 2wvsA1 TRP 373 HZ3 -0.00 0.05 -0.22 -0.04 7.13 6.91 2wvsA1 TRP 373 HH2 -0.04 0.02 -0.18 -0.04 7.19 6.95 2wvsA1 MET 374 H 0.30 0.87 -0.08 -0.55 8.47 9.02 2wvsA1 MET 374 HA 0.11 -0.09 0.33 -0.75 4.52 4.12 2wvsA1 MET 374 HB2 0.16 0.19 0.06 -0.04 2.15 2.52 2wvsA1 MET 374 HB3 0.17 -0.03 -0.01 -0.04 2.03 2.12 2wvsA1 MET 374 HG2 0.30 0.06 0.02 -0.04 2.63 2.97 2wvsA1 MET 374 HG3 0.16 0.12 -0.04 -0.04 2.56 2.76 2wvsA1 MET 374 HE3 -0.35 0.01 0.02 -0.04 2.10 1.74 2wvsA1 ASN 375 H 0.04 0.69 -0.13 -0.55 8.53 8.59 2wvsA1 ASN 375 HA -0.00 0.00 0.47 -0.75 4.76 4.48 2wvsA1 ASN 375 HB2 -0.00 0.10 0.17 -0.04 2.88 3.11 2wvsA1 ASN 375 HB3 -0.04 0.10 0.21 -0.04 2.79 3.02 2wvsA1 ASN 375 HD21 -0.06 -0.08 -0.04 -0.04 7.03 6.81 2wvsA1 ASN 375 HD22 -0.08 0.02 -0.06 -0.04 7.74 7.58 2wvsA1 ARG 376 H -0.23 0.39 -0.38 -0.55 8.46 7.69 2wvsA1 ARG 376 HA -0.36 0.06 0.51 -0.75 4.34 3.80 2wvsA1 ARG 376 HB2 -0.36 0.01 0.09 -0.04 1.90 1.59 2wvsA1 ARG 376 HB3 -0.79 0.11 0.18 -0.04 1.80 1.26 2wvsA1 ARG 376 HG2 -1.74 -0.06 -0.11 -0.04 1.67 -0.28 2wvsA1 ARG 376 HG3 -0.57 -0.03 0.07 -0.04 1.67 1.10 2wvsA1 ARG 376 HD2 -0.38 0.03 -0.00 -0.04 3.22 2.83 2wvsA1 ARG 376 HD3 -0.48 -0.07 0.00 -0.04 3.22 2.63 2wvsA1 TYR 377 H -0.55 0.72 0.18 -0.55 8.29 8.09 2wvsA1 TYR 377 HA -0.43 0.14 0.86 -0.75 4.56 4.38 2wvsA1 TYR 377 HB2 -2.35 0.09 -0.01 -0.04 3.06 0.75 2wvsA1 TYR 377 HB3 -0.80 -0.09 0.06 -0.04 2.98 2.10 2wvsA1 TYR 377 HD2 -1.38 0.03 0.04 -0.04 7.15 5.80 2wvsA1 TYR 377 HE2 -0.20 -0.10 0.06 -0.04 6.85 6.57 2wvsA1 GLY 378 H -0.18 0.56 -0.16 -0.55 8.43 8.11 2wvsA1 GLY 378 HA2 -0.22 -0.03 0.28 -0.51 4.01 3.53 2wvsA1 GLY 378 HA3 -0.01 0.24 0.35 -0.51 4.01 4.09 2wvsA1 LYS 379 H -0.13 0.17 -0.32 -0.55 8.42 7.58 2wvsA1 LYS 379 HA -0.01 0.10 0.42 -0.75 4.32 4.07 2wvsA1 LYS 379 HB2 -0.18 0.01 -0.02 -0.04 1.87 1.63 2wvsA1 LYS 379 HB3 -0.20 -0.03 -0.10 -0.04 1.79 1.42 2wvsA1 LYS 379 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 2wvsA1 LYS 379 HG3 -0.02 0.03 0.00 -0.04 1.46 1.43 2wvsA1 LYS 379 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2wvsA1 LYS 379 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2wvsA1 LYS 379 HE2 0.14 -0.00 -0.03 -0.04 2.99 3.06 2wvsA1 LYS 379 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 2wvsA1 ALA 380 H -0.30 0.57 -0.36 -0.55 8.40 7.76 2wvsA1 ALA 380 HA -0.74 0.08 0.52 -0.75 4.34 3.44 2wvsA1 ALA 380 HB3 -0.24 -0.01 -0.02 -0.04 1.41 1.09 2wvsA1 VAL 381 H -0.18 0.50 -0.39 -0.55 8.24 7.63 2wvsA1 VAL 381 HA -0.04 0.14 0.86 -0.75 4.13 4.34 2wvsA1 VAL 381 HB -0.36 0.00 0.08 -0.04 2.12 1.79 2wvsA1 VAL 381 HG13 -0.20 0.01 -0.16 -0.04 0.97 0.57 2wvsA1 VAL 381 HG23 0.10 -0.03 -0.30 -0.04 0.95 0.68 2wvsA1 TYR 382 H -0.42 0.36 0.21 -0.55 8.29 7.89 2wvsA1 TYR 382 HA 0.01 0.18 0.49 -0.75 4.56 4.49 2wvsA1 TYR 382 HB2 0.00 -0.07 0.07 -0.04 3.06 3.01 2wvsA1 TYR 382 HB3 0.01 0.03 0.08 -0.04 2.98 3.05 2wvsA1 TYR 382 HD2 -0.00 0.08 0.06 -0.04 7.15 7.25 2wvsA1 TYR 382 HE2 0.01 0.03 0.09 -0.04 6.85 6.93 2wvsA1 ALA 383 H 0.14 0.65 0.33 -0.55 8.40 8.97 2wvsA1 ALA 383 HA 0.07 -0.00 0.40 -0.75 4.34 4.05 2wvsA1 ALA 383 HB3 0.08 -0.02 0.05 -0.04 1.41 1.48 2wvsA1 CYS 384 H 0.07 0.34 -0.54 -0.55 8.50 7.82 2wvsA1 CYS 384 HA 0.10 0.21 0.89 -0.75 4.58 5.03 2wvsA1 CYS 384 HB2 0.07 0.14 -0.26 -0.04 2.97 2.88 2wvsA1 CYS 384 HB3 0.13 -0.18 -0.07 -0.04 2.97 2.81 2wvsA1 ASP 385 H 0.11 0.22 0.30 -0.55 8.40 8.48 2wvsA1 ASP 385 HA 0.09 0.17 0.76 -0.75 4.63 4.90 2wvsA1 ASP 385 HB2 0.09 0.04 -0.45 -0.04 2.71 2.34 2wvsA1 ASP 385 HB3 0.10 0.03 -0.05 -0.04 2.70 2.74 2wvsA1 TYR 386 H 0.25 0.12 0.14 -0.55 8.29 8.25 2wvsA1 TYR 386 HA 0.10 0.30 0.60 -0.75 4.56 4.81 2wvsA1 TYR 386 HB2 0.10 0.05 -0.01 -0.04 3.06 3.16 2wvsA1 TYR 386 HB3 0.08 0.00 0.10 -0.04 2.98 3.12 2wvsA1 TYR 386 HD2 0.08 0.27 0.13 -0.04 7.15 7.59 2wvsA1 TYR 386 HE2 0.06 0.04 0.04 -0.04 6.85 6.95 2wvsA1 ALA 387 H -0.22 0.20 0.23 -0.55 8.40 8.06 2wvsA1 ALA 387 HA -0.14 0.30 0.95 -0.75 4.34 4.70 2wvsA1 ALA 387 HB3 -0.26 -0.02 -0.11 -0.04 1.41 0.98 2wvsA1 GLY 388 H -1.61 0.11 0.01 -0.55 8.43 6.40 2wvsA1 GLY 388 HA2 -0.46 0.01 0.27 -0.51 4.01 3.32 2wvsA1 GLY 388 HA3 -0.15 0.13 0.40 -0.51 4.01 3.87 2wvsA1 PHE 389 H -0.07 0.03 -0.13 -0.55 8.34 7.62 2wvsA1 PHE 389 HA -0.18 0.15 0.78 -0.75 4.62 4.61 2wvsA1 PHE 389 HB2 -0.81 -0.10 -0.02 -0.04 3.15 2.18 2wvsA1 PHE 389 HB3 -0.64 0.12 -0.06 -0.04 3.06 2.45 2wvsA1 PHE 389 HD2 -0.38 0.00 -0.37 -0.04 7.28 6.50 2wvsA1 PHE 389 HE2 -0.10 0.01 -0.13 -0.04 7.38 7.12 2wvsA1 PHE 389 HZ -0.09 -0.03 -0.11 -0.04 7.32 7.04 2wvsA1 GLU 390 H -0.01 0.18 0.10 -0.55 8.60 8.33 2wvsA1 GLU 390 HA 0.07 0.01 0.52 -0.75 4.29 4.13 2wvsA1 GLU 390 HB2 0.04 0.05 0.15 -0.04 2.09 2.28 2wvsA1 GLU 390 HB3 0.05 0.07 -0.12 -0.04 1.99 1.96 2wvsA1 GLU 390 HG2 0.02 -0.00 0.07 -0.04 2.34 2.39 2wvsA1 GLU 390 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 2wvsA1 LYS 391 H 0.06 0.10 0.20 -0.55 8.42 8.22 2wvsA1 LYS 391 HA 0.01 0.05 0.46 -0.75 4.32 4.08 2wvsA1 LYS 391 HB2 -0.00 0.11 0.11 -0.04 1.87 2.05 2wvsA1 LYS 391 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.66 2wvsA1 LYS 391 HG2 -0.16 -0.14 -0.08 -0.04 1.46 1.04 2wvsA1 LYS 391 HG3 -0.26 0.03 -0.26 -0.04 1.46 0.93 2wvsA1 LYS 391 HD2 -0.35 0.13 0.25 -0.04 1.69 1.68 2wvsA1 LYS 391 HD3 -0.10 -0.03 0.10 -0.04 1.68 1.60 2wvsA1 LYS 391 HE2 -0.82 -0.02 -0.01 -0.04 2.99 2.10 2wvsA1 LYS 391 HE3 -0.32 -0.14 0.00 -0.04 2.99 2.48 2wvsA1 GLN 392 H -0.53 0.23 0.26 -0.55 8.47 7.89 2wvsA1 GLN 392 HA -0.27 0.15 0.81 -0.75 4.36 4.29 2wvsA1 GLN 392 HB2 -1.59 -0.00 0.07 -0.04 2.15 0.59 2wvsA1 GLN 392 HB3 -0.54 -0.17 0.17 -0.04 2.02 1.44 2wvsA1 GLN 392 HG2 0.16 0.22 -0.15 -0.04 2.40 2.59 2wvsA1 GLN 392 HG3 0.38 0.25 -0.01 -0.04 2.39 2.97 2wvsA1 GLN 392 HE21 0.08 -0.04 -0.06 -0.04 6.97 6.92 2wvsA1 GLN 392 HE22 0.18 -0.00 -0.06 -0.04 7.69 7.77 2wvsA1 ASP 393 H -0.33 0.14 0.17 -0.55 8.40 7.83 2wvsA1 ASP 393 HA -0.30 0.13 0.27 -0.75 4.63 3.98 2wvsA1 ASP 393 HB2 -0.08 -0.02 0.09 -0.04 2.71 2.66 2wvsA1 ASP 393 HB3 -0.09 0.02 0.04 -0.04 2.70 2.63 2wvsA1 TRP 394 H -0.90 0.04 -0.17 -0.55 7.97 6.39 2wvsA1 TRP 394 HA -0.09 0.19 0.56 -0.75 4.62 4.53 2wvsA1 TRP 394 HB2 -0.13 -0.02 0.08 -0.04 3.23 3.13 2wvsA1 TRP 394 HB3 -0.07 0.02 0.15 -0.04 3.23 3.29 2wvsA1 TRP 394 HD1 -0.04 -0.09 0.13 -0.04 7.22 7.19 2wvsA1 TRP 394 HE1 -0.00 0.63 0.10 -0.04 10.20 10.89 2wvsA1 TRP 394 HE3 -0.21 -0.01 -0.74 -0.04 7.59 6.59 2wvsA1 TRP 394 HZ2 -0.23 0.09 -0.06 -0.04 7.44 7.20 2wvsA1 TRP 394 HZ3 -0.33 0.09 -0.31 -0.04 7.13 6.54 2wvsA1 TRP 394 HH2 -1.57 0.04 -0.21 -0.04 7.19 5.40 2wvsA1 GLY 395 H -0.95 0.31 -0.32 -0.55 8.43 6.92 2wvsA1 GLY 395 HA2 -0.45 -0.00 0.27 -0.51 4.01 3.31 2wvsA1 GLY 395 HA3 0.16 0.26 0.83 -0.51 4.01 4.74 2wvsA1 TYR 396 H 0.26 0.51 0.29 -0.55 8.29 8.81 2wvsA1 TYR 396 HA -0.14 0.14 0.96 -0.75 4.56 4.76 2wvsA1 TYR 396 HB2 0.13 -0.02 -0.05 -0.04 3.06 3.08 2wvsA1 TYR 396 HB3 0.06 0.17 -0.01 -0.04 2.98 3.16 2wvsA1 TYR 396 HD2 -0.01 0.05 -0.02 -0.04 7.15 7.13 2wvsA1 TYR 396 HE2 -0.70 -0.03 -0.03 -0.04 6.85 6.04 2wvsA1 TYR 397 H 0.31 0.15 0.24 -0.55 8.29 8.44 2wvsA1 TYR 397 HA 0.19 0.46 1.14 -0.75 4.56 5.60 2wvsA1 TYR 397 HB2 -0.01 -0.07 0.12 -0.04 3.06 3.06 2wvsA1 TYR 397 HB3 -0.14 0.05 0.03 -0.04 2.98 2.88 2wvsA1 TYR 397 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.02 2wvsA1 TYR 397 HE2 0.13 0.10 -0.10 -0.04 6.85 6.95 2wvsA1 THR 398 H 0.25 0.44 0.36 -0.55 8.28 8.78 2wvsA1 THR 398 HA 0.15 0.27 0.70 -0.75 4.39 4.75 2wvsA1 THR 398 HB 0.17 0.04 0.03 -0.04 4.32 4.51 2wvsA1 THR 398 HG23 0.15 0.02 -0.20 -0.04 1.22 1.15 2wvsA1 ARG 399 H 0.09 0.76 0.23 -0.55 8.46 8.99 2wvsA1 ARG 399 HA -0.05 0.00 1.10 -0.75 4.34 4.63 2wvsA1 ARG 399 HB2 -0.05 0.00 -0.08 -0.04 1.90 1.73 2wvsA1 ARG 399 HB3 0.03 0.00 -0.06 -0.04 1.80 1.73 2wvsA1 ARG 399 HG2 0.00 0.00 -0.05 -0.04 1.67 1.58 2wvsA1 ARG 399 HG3 -0.06 0.01 -0.03 -0.04 1.67 1.56 2wvsA1 ARG 399 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2wvsA1 ARG 399 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 2wvsA1 GLY 400 H -0.06 0.62 0.21 -0.55 8.43 8.65 2wvsA1 GLY 400 HA2 0.17 0.31 0.64 -0.51 4.01 4.62 2wvsA1 GLY 400 HA3 0.15 -0.07 0.33 -0.51 4.01 3.91 2wvsA1 LYS 401 H 0.08 0.19 0.16 -0.55 8.42 8.30 2wvsA1 LYS 401 HA 0.05 0.19 0.38 -0.75 4.32 4.18 2wvsA1 LYS 401 HB2 0.05 -0.04 0.15 -0.04 1.87 2.00 2wvsA1 LYS 401 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 2wvsA1 LYS 401 HG2 0.06 0.07 0.04 -0.04 1.46 1.58 2wvsA1 LYS 401 HG3 0.06 0.17 0.13 -0.04 1.46 1.78 2wvsA1 LYS 401 HD2 0.04 -0.05 0.04 -0.04 1.69 1.68 2wvsA1 LYS 401 HD3 0.04 -0.06 0.04 -0.04 1.68 1.66 2wvsA1 LYS 401 HE2 0.05 0.10 0.06 -0.04 2.99 3.17 2wvsA1 LYS 401 HE3 0.04 -0.07 0.02 -0.04 2.99 2.94 2wvsA1 ASN 402 H 0.03 0.05 -0.12 -0.55 8.53 7.94 2wvsA1 ASN 402 HA 0.01 0.21 0.75 -0.75 4.76 4.98 2wvsA1 ASN 402 HB2 0.02 -0.04 0.07 -0.04 2.88 2.88 2wvsA1 ASN 402 HB3 0.01 0.03 0.18 -0.04 2.79 2.96 2wvsA1 ASN 402 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.98 2wvsA1 ASN 402 HD22 0.01 0.03 0.04 -0.04 7.74 7.79 2wvsA1 ASP 403 H 0.00 0.39 -0.59 -0.55 8.40 7.65 2wvsA1 ASP 403 HA -0.02 0.16 0.22 -0.75 4.63 4.24 2wvsA1 ASP 403 HB2 -0.01 0.12 -0.21 -0.04 2.71 2.57 2wvsA1 ASP 403 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.76 2wvsA1 GLU 404 H -0.08 -0.09 -0.43 -0.55 8.60 7.46 2wvsA1 GLU 404 HA -0.19 0.17 0.66 -0.75 4.29 4.18 2wvsA1 GLU 404 HB2 -0.39 -0.10 0.01 -0.04 2.09 1.57 2wvsA1 GLU 404 HB3 -0.52 0.05 -0.02 -0.04 1.99 1.46 2wvsA1 GLU 404 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 2wvsA1 GLU 404 HG3 -0.07 0.11 -0.07 -0.04 2.34 2.26 2wvsA1 VAL 405 H -0.27 0.44 0.28 -0.55 8.24 8.14 2wvsA1 VAL 405 HA -0.24 0.27 1.02 -0.75 4.13 4.42 2wvsA1 VAL 405 HB -0.20 -0.08 0.15 -0.04 2.12 1.95 2wvsA1 VAL 405 HG13 -0.49 -0.01 -0.16 -0.04 0.97 0.26 2wvsA1 VAL 405 HG23 -0.20 0.04 -0.10 -0.04 0.95 0.64 2wvsA1 TYR 406 H -0.02 0.92 0.35 -0.55 8.29 8.98 2wvsA1 TYR 406 HA 0.01 0.16 1.01 -0.75 4.56 4.99 2wvsA1 TYR 406 HB2 0.06 -0.01 0.12 -0.04 3.06 3.20 2wvsA1 TYR 406 HB3 0.05 0.00 -0.07 -0.04 2.98 2.92 2wvsA1 TYR 406 HD2 0.03 0.02 -0.21 -0.04 7.15 6.94 2wvsA1 TYR 406 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 2wvsA1 MET 407 H 0.07 0.98 0.44 -0.55 8.47 9.41 2wvsA1 MET 407 HA 0.08 0.21 1.01 -0.75 4.52 5.06 2wvsA1 MET 407 HB2 -0.28 -0.14 0.20 -0.04 2.15 1.89 2wvsA1 MET 407 HB3 -0.79 -0.02 -0.06 -0.04 2.03 1.12 2wvsA1 MET 407 HG2 -0.05 0.01 -0.12 -0.04 2.63 2.43 2wvsA1 MET 407 HG3 -0.03 0.06 -0.09 -0.04 2.56 2.46 2wvsA1 MET 407 HE3 -1.01 0.00 -0.17 -0.04 2.10 0.88 2wvsA1 VAL 408 H 0.26 0.95 0.28 -0.55 8.24 9.17 2wvsA1 VAL 408 HA -0.04 0.30 1.09 -0.75 4.13 4.73 2wvsA1 VAL 408 HB 0.42 -0.09 0.13 -0.04 2.12 2.54 2wvsA1 VAL 408 HG13 0.18 -0.01 -0.19 -0.04 0.97 0.91 2wvsA1 VAL 408 HG23 0.21 0.03 -0.19 -0.04 0.95 0.96 2wvsA1 VAL 409 H -0.48 0.79 0.32 -0.55 8.24 8.33 2wvsA1 VAL 409 HA 0.06 0.14 0.51 -0.75 4.13 4.08 2wvsA1 VAL 409 HB -1.70 -0.07 0.14 -0.04 2.12 0.44 2wvsA1 VAL 409 HG13 -0.25 0.00 -0.22 -0.04 0.97 0.46 2wvsA1 VAL 409 HG23 -0.60 0.01 -0.18 -0.04 0.95 0.15 2wvsA1 PHE 410 H 0.19 0.63 0.51 -0.55 8.34 9.11 2wvsA1 PHE 410 HA -0.04 0.11 0.94 -0.75 4.62 4.88 2wvsA1 PHE 410 HB2 -0.04 0.06 0.14 -0.04 3.15 3.26 2wvsA1 PHE 410 HB3 -0.03 -0.06 0.01 -0.04 3.06 2.94 2wvsA1 PHE 410 HD2 0.03 0.03 -0.03 -0.04 7.28 7.27 2wvsA1 PHE 410 HE2 -0.12 -0.00 -0.11 -0.04 7.38 7.11 2wvsA1 PHE 410 HZ -0.47 0.07 -0.31 -0.04 7.32 6.58 2wvsA1 ASN 411 H 0.11 0.55 0.28 -0.55 8.53 8.92 2wvsA1 ASN 411 HA 0.03 0.11 0.87 -0.75 4.76 5.02 2wvsA1 ASN 411 HB2 0.03 0.06 0.20 -0.04 2.88 3.13 2wvsA1 ASN 411 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.72 2wvsA1 ASN 411 HD21 -0.08 -0.07 -0.06 -0.04 7.03 6.78 2wvsA1 ASN 411 HD22 -0.09 0.46 0.07 -0.04 7.74 8.14 2wvsA1 GLN 412 H -0.02 0.16 0.04 -0.55 8.47 8.10 2wvsA1 GLN 412 HA 0.01 0.16 0.42 -0.75 4.36 4.20 2wvsA1 GLN 412 HB2 0.04 0.02 -0.06 -0.04 2.15 2.10 2wvsA1 GLN 412 HB3 -0.09 -0.04 0.07 -0.04 2.02 1.93 2wvsA1 GLN 412 HG2 -0.05 -0.04 -0.10 -0.04 2.40 2.16 2wvsA1 GLN 412 HG3 -0.08 0.15 -0.31 -0.04 2.39 2.11 2wvsA1 GLN 412 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 2wvsA1 GLN 412 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.57 2wvsA1 PRO 413 HA -0.05 0.05 0.55 -0.51 4.44 4.47 2wvsA1 PRO 413 HB2 0.05 -0.17 0.07 -0.04 2.28 2.19 2wvsA1 PRO 413 HB3 0.08 0.04 0.13 -0.04 2.02 2.23 2wvsA1 PRO 413 HG2 0.02 -0.09 -0.08 -0.04 2.03 1.83 2wvsA1 PRO 413 HG3 0.08 0.11 0.06 -0.04 2.03 2.24 2wvsA1 PRO 413 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 2wvsA1 PRO 413 HD3 0.08 0.33 0.29 -0.04 3.65 4.32 2wvsA1 TYR 414 H -0.05 0.16 0.20 -0.55 8.29 8.05 2wvsA1 TYR 414 HA 0.03 0.17 0.67 -0.75 4.56 4.67 2wvsA1 TYR 414 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 2wvsA1 TYR 414 HB3 0.02 0.04 0.05 -0.04 2.98 3.04 2wvsA1 TYR 414 HD2 0.02 -0.01 0.06 -0.04 7.15 7.19 2wvsA1 TYR 414 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 2wvsA1 SER 415 H 0.11 0.05 -0.10 -0.55 8.46 7.97 2wvsA1 SER 415 HA 0.08 0.10 0.38 -0.75 4.49 4.29 2wvsA1 SER 415 HB2 0.06 0.05 0.05 -0.04 3.95 4.07 2wvsA1 SER 415 HB3 0.07 -0.01 0.10 -0.04 3.93 4.05 2wvsA1 GLU 416 H 0.04 0.25 -0.83 -0.55 8.60 7.52 2wvsA1 GLU 416 HA 0.01 0.09 0.19 -0.75 4.29 3.82 2wvsA1 GLU 416 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 2wvsA1 GLU 416 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 2wvsA1 GLU 416 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.30 2wvsA1 GLU 416 HG3 0.06 0.24 -0.36 -0.04 2.34 2.23 2wvsA1 ARG 417 H 0.03 0.00 -0.50 -0.55 8.46 7.44 2wvsA1 ARG 417 HA -0.00 0.24 0.67 -0.75 4.34 4.49 2wvsA1 ARG 417 HB2 0.05 -0.07 -0.11 -0.04 1.90 1.73 2wvsA1 ARG 417 HB3 0.04 -0.04 -0.20 -0.04 1.80 1.57 2wvsA1 ARG 417 HG2 0.03 -0.03 -0.17 -0.04 1.67 1.46 2wvsA1 ARG 417 HG3 0.02 0.14 -0.41 -0.04 1.67 1.37 2wvsA1 ARG 417 HD2 0.04 0.10 -0.13 -0.04 3.22 3.19 2wvsA1 ARG 417 HD3 0.04 -0.06 -0.10 -0.04 3.22 3.05 2wvsA1 LEU 418 H -0.07 0.99 0.13 -0.55 8.37 8.87 2wvsA1 LEU 418 HA -0.07 0.05 0.87 -0.75 4.35 4.45 2wvsA1 LEU 418 HB2 -0.39 0.01 0.07 -0.04 1.64 1.29 2wvsA1 LEU 418 HB3 -1.22 -0.00 -0.06 -0.04 1.64 0.31 2wvsA1 LEU 418 HG -0.17 -0.04 -0.31 -0.04 1.64 1.07 2wvsA1 LEU 418 HD13 -0.29 0.02 -0.20 -0.04 0.93 0.41 2wvsA1 LEU 418 HD23 -0.39 -0.01 -0.07 -0.04 0.89 0.38 2wvsA1 ILE 419 H 0.39 0.09 0.12 -0.55 8.25 8.29 2wvsA1 ILE 419 HA 0.19 0.18 0.44 -0.75 4.18 4.23 2wvsA1 ILE 419 HB 0.30 -0.08 0.15 -0.04 1.89 2.22 2wvsA1 ILE 419 HG12 0.13 0.04 -0.07 -0.04 1.49 1.56 2wvsA1 ILE 419 HG13 0.18 -0.00 0.02 -0.04 1.21 1.36 2wvsA1 ILE 419 HG23 0.16 0.00 -0.10 -0.04 0.93 0.95 2wvsA1 ILE 419 HD13 0.09 -0.00 -0.01 -0.04 0.88 0.92 2wvsA1 VAL 420 H 0.26 0.63 0.31 -0.55 8.24 8.88 2wvsA1 VAL 420 HA 0.56 0.18 0.69 -0.75 4.13 4.79 2wvsA1 VAL 420 HB 0.29 -0.08 0.05 -0.04 2.12 2.35 2wvsA1 VAL 420 HG13 0.46 0.00 -0.26 -0.04 0.97 1.14 2wvsA1 VAL 420 HG23 0.25 0.03 -0.25 -0.04 0.95 0.94 2wvsA1 LYS 421 H 0.29 0.23 0.01 -0.55 8.42 8.39 2wvsA1 LYS 421 HA 0.11 0.28 1.08 -0.75 4.32 5.03 2wvsA1 THR 422 H 0.05 0.41 0.15 -0.55 8.28 8.34 2wvsA1 THR 422 HA -0.68 0.11 0.66 -0.75 4.39 3.73 2wvsA1 THR 422 HB -0.22 0.11 0.02 -0.04 4.32 4.19 2wvsA1 THR 422 HG23 0.10 -0.05 -0.23 -0.04 1.22 1.01 2wvsA1 PRO 423 HA -0.16 0.02 0.63 -0.51 4.44 4.42 2wvsA1 PRO 423 HB2 -0.17 0.07 0.04 -0.04 2.28 2.18 2wvsA1 PRO 423 HB3 -0.14 0.00 0.20 -0.04 2.02 2.04 2wvsA1 PRO 423 HG2 -0.35 0.06 0.06 -0.04 2.03 1.75 2wvsA1 PRO 423 HG3 -0.39 0.31 0.22 -0.04 2.03 2.13 2wvsA1 PRO 423 HD2 -0.81 0.05 0.15 -0.04 3.68 3.03 2wvsA1 PRO 423 HD3 -1.69 0.10 0.22 -0.04 3.65 2.25 2wvsA1 LYS 424 H -0.07 0.08 0.19 -0.55 8.42 8.06 2wvsA1 LYS 424 HA -0.04 0.06 0.46 -0.75 4.32 4.04 2wvsA1 GLY 425 H -0.02 0.09 0.13 -0.55 8.43 8.08 2wvsA1 GLY 425 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 2wvsA1 GLY 425 HA3 -0.01 0.12 0.60 -0.51 4.01 4.21 2wvsA1 ILE 426 H -0.05 0.46 -0.53 -0.55 8.25 7.58 2wvsA1 ILE 426 HA -0.00 0.23 0.65 -0.75 4.18 4.30 2wvsA1 ILE 426 HB -0.16 0.10 0.04 -0.04 1.89 1.83 2wvsA1 ILE 426 HG12 -0.05 -0.04 -0.21 -0.04 1.49 1.15 2wvsA1 ILE 426 HG13 -0.11 0.01 -0.07 -0.04 1.21 1.00 2wvsA1 ILE 426 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2wvsA1 ILE 426 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 2wvsA1 THR 427 H 0.03 0.56 0.37 -0.55 8.28 8.69 2wvsA1 THR 427 HA 0.18 0.14 0.89 -0.75 4.39 4.84 2wvsA1 THR 427 HB 0.12 0.03 -0.01 -0.04 4.32 4.42 2wvsA1 THR 427 HG23 0.09 -0.00 -0.10 -0.04 1.22 1.17 2wvsA1 VAL 428 H -0.28 0.14 0.08 -0.55 8.24 7.63 2wvsA1 VAL 428 HA -0.11 0.19 0.88 -0.75 4.13 4.33 2wvsA1 VAL 428 HB -1.12 -0.05 0.07 -0.04 2.12 0.97 2wvsA1 VAL 428 HG13 -0.21 0.00 -0.25 -0.04 0.97 0.48 2wvsA1 VAL 428 HG23 -0.27 0.00 -0.13 -0.04 0.95 0.51 2wvsA1 GLU 429 H -0.06 0.76 0.32 -0.55 8.60 9.08 2wvsA1 GLU 429 HA -0.03 0.15 0.79 -0.75 4.29 4.45 2wvsA1 GLU 429 HB2 -0.02 0.06 -0.06 -0.04 2.09 2.03 2wvsA1 GLU 429 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.87 2wvsA1 GLU 429 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.19 2wvsA1 GLU 429 HG3 -0.01 -0.02 -0.24 -0.04 2.34 2.04 2wvsA1 LYS 430 H -0.06 0.40 0.27 -0.55 8.42 8.47 2wvsA1 LYS 430 HA -0.03 0.13 0.73 -0.75 4.32 4.39 2wvsA1 LYS 430 HB2 -0.02 0.08 -0.24 -0.04 1.87 1.65 2wvsA1 LYS 430 HB3 -0.03 -0.10 0.02 -0.04 1.79 1.64 2wvsA1 LYS 430 HG2 -0.02 -0.01 -0.19 -0.04 1.46 1.20 2wvsA1 LYS 430 HG3 -0.02 0.01 0.09 -0.04 1.46 1.50 2wvsA1 LYS 430 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 2wvsA1 LYS 430 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2wvsA1 LYS 430 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2wvsA1 LYS 430 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 2wvsA1 ALA 431 H -0.03 0.29 0.22 -0.55 8.40 8.33 2wvsA1 ALA 431 HA -0.04 0.30 0.79 -0.75 4.34 4.64 2wvsA1 ALA 431 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.30 2wvsA1 THR 432 H -0.01 0.54 0.23 -0.55 8.28 8.49 2wvsA1 THR 432 HA -0.01 0.29 0.83 -0.75 4.39 4.75 2wvsA1 THR 432 HB 0.01 -0.05 -0.02 -0.04 4.32 4.22 2wvsA1 THR 432 HG23 0.00 0.06 -0.28 -0.04 1.22 0.96 2wvsA1 LEU 433 H -0.01 0.64 0.14 -0.55 8.37 8.59 2wvsA1 LEU 433 HA 0.04 0.15 0.88 -0.75 4.35 4.67 2wvsA1 LEU 433 HB2 -0.02 0.07 0.09 -0.04 1.64 1.73 2wvsA1 LEU 433 HB3 -0.02 -0.13 0.18 -0.04 1.64 1.63 2wvsA1 LEU 433 HG 0.01 -0.16 -0.07 -0.04 1.64 1.38 2wvsA1 LEU 433 HD13 0.00 0.06 0.04 -0.04 0.93 0.99 2wvsA1 LEU 433 HD23 -0.07 0.00 0.02 -0.04 0.89 0.80 2wvsA1 LEU 434 H 0.08 0.66 0.41 -0.55 8.37 8.96 2wvsA1 LEU 434 HA 0.04 0.04 0.19 -0.75 4.35 3.86 2wvsA1 LEU 434 HB2 0.09 -0.00 0.05 -0.04 1.64 1.74 2wvsA1 LEU 434 HB3 0.08 -0.04 0.20 -0.04 1.64 1.84 2wvsA1 LEU 434 HG -0.06 0.06 -0.17 -0.04 1.64 1.44 2wvsA1 LEU 434 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 2wvsA1 LEU 434 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.73 2wvsA1 THR 435 H 0.01 0.06 -0.03 -0.55 8.28 7.76 2wvsA1 THR 435 HA -0.12 0.18 0.43 -0.75 4.39 4.13 2wvsA1 THR 435 HB -0.14 0.03 0.09 -0.04 4.32 4.27 2wvsA1 THR 435 HG23 -0.33 0.02 0.06 -0.04 1.22 0.94 2wvsA1 THR 436 H -0.03 0.11 -0.25 -0.55 8.28 7.57 2wvsA1 THR 436 HA -0.04 0.27 0.83 -0.75 4.39 4.70 2wvsA1 THR 436 HB -0.03 0.02 0.11 -0.04 4.32 4.37 2wvsA1 THR 436 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.04 2wvsA1 GLY 437 H -0.02 0.46 -0.04 -0.55 8.43 8.28 2wvsA1 GLY 437 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 2wvsA1 GLY 437 HA3 -0.01 0.07 0.55 -0.51 4.01 4.11 2wvsA1 GLU 438 H -0.02 -0.04 -0.33 -0.55 8.60 7.66 2wvsA1 GLU 438 HA -0.02 0.09 0.42 -0.75 4.29 4.03 2wvsA1 GLU 438 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 2wvsA1 GLU 438 HB3 -0.03 0.01 0.05 -0.04 1.99 1.99 2wvsA1 GLU 438 HG2 -0.03 -0.17 0.04 -0.04 2.34 2.14 2wvsA1 GLU 438 HG3 -0.03 0.19 -0.30 -0.04 2.34 2.17 2wvsA1 ASP 439 H -0.01 0.08 0.21 -0.55 8.40 8.13 2wvsA1 ASP 439 HA -0.01 0.18 0.62 -0.75 4.63 4.67 2wvsA1 ASP 439 HB2 -0.01 0.01 0.18 -0.04 2.71 2.84 2wvsA1 ASP 439 HB3 -0.01 -0.06 0.11 -0.04 2.70 2.70 2wvsA1 ILE 440 H -0.02 0.79 0.38 -0.55 8.25 8.85 2wvsA1 ILE 440 HA -0.02 0.10 0.88 -0.75 4.18 4.39 2wvsA1 ILE 440 HB -0.03 -0.07 -0.18 -0.04 1.89 1.57 2wvsA1 ILE 440 HG12 -0.02 0.06 -0.43 -0.04 1.49 1.05 2wvsA1 ILE 440 HG13 -0.02 -0.06 -0.34 -0.04 1.21 0.75 2wvsA1 ILE 440 HG23 -0.03 0.04 -0.18 -0.04 0.93 0.72 2wvsA1 ILE 440 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 2wvsA1 THR 441 H -0.01 0.14 0.10 -0.55 8.28 7.96 2wvsA1 THR 441 HA 0.00 0.05 0.50 -0.75 4.39 4.19 2wvsA1 THR 441 HB -0.00 -0.02 0.12 -0.04 4.32 4.38 2wvsA1 THR 441 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2wvsA1 VAL 442 H 0.01 0.22 0.25 -0.55 8.24 8.18 2wvsA1 VAL 442 HA 0.03 0.22 0.88 -0.75 4.13 4.51 2wvsA1 VAL 442 HB 0.00 0.01 0.07 -0.04 2.12 2.16 2wvsA1 VAL 442 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.64 2wvsA1 VAL 442 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.69 2wvsA1 VAL 443 H 0.12 0.57 0.22 -0.55 8.24 8.60 2wvsA1 VAL 443 HA 0.09 0.17 1.03 -0.75 4.13 4.67 2wvsA1 VAL 443 HB 0.05 -0.03 0.07 -0.04 2.12 2.18 2wvsA1 VAL 443 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 2wvsA1 VAL 443 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.74 2wvsA1 GLU 444 H 0.09 0.16 0.14 -0.55 8.60 8.44 2wvsA1 GLU 444 HA -0.26 0.17 0.77 -0.75 4.29 4.22 2wvsA1 GLU 444 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.21 2wvsA1 GLU 444 HB3 -0.11 0.02 -0.03 -0.04 1.99 1.82 2wvsA1 GLU 444 HG2 -0.51 0.07 0.11 -0.04 2.34 1.96 2wvsA1 GLU 444 HG3 0.15 0.00 0.06 -0.04 2.34 2.51 2wvsA1 THR 445 H -0.15 0.52 0.26 -0.55 8.28 8.36 2wvsA1 THR 445 HA -0.02 0.22 0.95 -0.75 4.39 4.78 2wvsA1 THR 445 HB -0.00 -0.02 -0.10 -0.04 4.32 4.16 2wvsA1 THR 445 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 2wvsA1 THR 446 H -0.13 0.33 0.19 -0.55 8.28 8.12 2wvsA1 THR 446 HA -0.06 0.12 0.33 -0.75 4.39 4.03 2wvsA1 THR 446 HB -0.03 0.15 -0.01 -0.04 4.32 4.39 2wvsA1 THR 446 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.00 2wvsA1 ARG 447 H -0.05 0.14 0.12 -0.55 8.46 8.11 2wvsA1 ARG 447 HA -0.09 0.04 0.41 -0.75 4.34 3.94 2wvsA1 ARG 447 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.95 2wvsA1 ARG 447 HB3 -0.04 0.03 0.11 -0.04 1.80 1.86 2wvsA1 ARG 447 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.62 2wvsA1 ARG 447 HG3 -0.03 0.03 -0.05 -0.04 1.67 1.57 2wvsA1 ARG 447 HD2 -0.05 -0.08 0.12 -0.04 3.22 3.16 2wvsA1 ARG 447 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 2wvsA1 ASN 448 H -0.11 0.12 0.26 -0.55 8.53 8.25 2wvsA1 ASN 448 HA -0.02 0.08 0.40 -0.75 4.76 4.46 2wvsA1 ASN 448 HB2 -0.04 0.18 0.16 -0.04 2.88 3.14 2wvsA1 ASN 448 HB3 -0.04 0.24 0.25 -0.04 2.79 3.20 2wvsA1 ASN 448 HD21 -0.02 -0.18 -0.01 -0.04 7.03 6.78 2wvsA1 ASN 448 HD22 -0.01 0.20 0.04 -0.04 7.74 7.93 2wvsA1 GLU 449 H -0.30 0.39 -0.07 -0.55 8.60 8.07 2wvsA1 GLU 449 HA 0.05 0.34 0.94 -0.75 4.29 4.87 2wvsA1 GLU 449 HB2 -0.03 0.13 -0.41 -0.04 2.09 1.74 2wvsA1 GLU 449 HB3 -0.07 -0.21 -0.11 -0.04 1.99 1.56 2wvsA1 GLU 449 HG2 0.05 -0.00 -0.08 -0.04 2.34 2.26 2wvsA1 GLU 449 HG3 0.07 0.05 -0.03 -0.04 2.34 2.39 2wvsA1 TYR 450 H 0.21 0.55 0.34 -0.55 8.29 8.84 2wvsA1 TYR 450 HA 0.04 0.19 1.07 -0.75 4.56 5.11 2wvsA1 TYR 450 HB2 0.08 0.01 -0.04 -0.04 3.06 3.07 2wvsA1 TYR 450 HB3 0.04 -0.00 -0.14 -0.04 2.98 2.85 2wvsA1 TYR 450 HD2 0.05 0.06 -0.27 -0.04 7.15 6.95 2wvsA1 TYR 450 HE2 0.02 0.07 -0.04 -0.04 6.85 6.86 2wvsA1 ASN 451 H 0.14 0.79 0.30 -0.55 8.53 9.21 2wvsA1 ASN 451 HA 0.10 0.15 0.68 -0.75 4.76 4.93 2wvsA1 ASN 451 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 2wvsA1 ASN 451 HB3 0.05 0.02 -0.14 -0.04 2.79 2.68 2wvsA1 ASN 451 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.91 2wvsA1 ASN 451 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 2wvsA1 VAL 452 H 0.02 0.85 0.16 -0.55 8.24 8.72 2wvsA1 VAL 452 HA -0.00 0.20 0.97 -0.75 4.13 4.55 2wvsA1 VAL 452 HB -0.15 -0.01 0.05 -0.04 2.12 1.97 2wvsA1 VAL 452 HG13 -0.09 0.06 -0.18 -0.04 0.97 0.71 2wvsA1 VAL 452 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 2wvsA1 SER 453 H -0.02 0.63 0.21 -0.55 8.46 8.74 2wvsA1 SER 453 HA -0.01 0.12 0.41 -0.75 4.49 4.26 2wvsA1 SER 453 HB2 -0.02 -0.14 0.14 -0.04 3.95 3.89 2wvsA1 SER 453 HB3 -0.02 0.19 0.08 -0.04 3.93 4.15 2wvsA1 VAL 454 H -0.02 0.43 0.12 -0.55 8.24 8.22 2wvsA1 VAL 454 HA -0.00 0.07 0.63 -0.75 4.13 4.08 2wvsA1 VAL 454 HB -0.02 0.02 0.02 -0.04 2.12 2.10 2wvsA1 VAL 454 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.78 2wvsA1 VAL 454 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.89 2wvsA1 PRO 455 HA -0.07 0.03 0.33 -0.51 4.44 4.22 2wvsA1 PRO 455 HB2 -0.19 0.23 -0.08 -0.04 2.28 2.20 2wvsA1 PRO 455 HB3 -0.13 -0.04 0.08 -0.04 2.02 1.88 2wvsA1 PRO 455 HG2 -0.55 0.04 0.05 -0.04 2.03 1.53 2wvsA1 PRO 455 HG3 -0.18 0.01 0.02 -0.04 2.03 1.84 2wvsA1 PRO 455 HD2 -0.33 0.08 0.07 -0.04 3.68 3.46 2wvsA1 PRO 455 HD3 -0.12 0.10 0.15 -0.04 3.65 3.74 2wvsA1 LYS 456 H -0.05 0.09 0.12 -0.55 8.42 8.02 2wvsA1 LYS 456 HA -0.03 0.09 0.43 -0.75 4.32 4.05 2wvsA1 LYS 456 HB2 -0.03 0.02 0.12 -0.04 1.87 1.94 2wvsA1 LYS 456 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.85 2wvsA1 LYS 456 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.26 2wvsA1 LYS 456 HG3 -0.03 0.02 -0.21 -0.04 1.46 1.20 2wvsA1 LYS 456 HD2 -0.02 0.00 0.02 -0.04 1.69 1.64 2wvsA1 LYS 456 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2wvsA1 LYS 456 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2wvsA1 LYS 456 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.92 2wvsA1 LYS 457 H -0.07 0.06 -0.19 -0.55 8.42 7.66 2wvsA1 LYS 457 HA -0.05 0.15 0.85 -0.75 4.32 4.52 2wvsA1 LYS 457 HB2 -0.06 -0.04 -0.00 -0.04 1.87 1.73 2wvsA1 LYS 457 HB3 -0.05 0.08 -0.08 -0.04 1.79 1.71 2wvsA1 LYS 457 HG2 -0.03 0.04 -0.07 -0.04 1.46 1.37 2wvsA1 LYS 457 HG3 -0.04 -0.10 -0.21 -0.04 1.46 1.07 2wvsA1 LYS 457 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.61 2wvsA1 LYS 457 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 2wvsA1 LYS 457 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2wvsA1 LYS 457 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 2wvsA1 ASN 458 H -0.05 0.12 0.04 -0.55 8.53 8.10 2wvsA1 ASN 458 HA -0.15 0.12 0.41 -0.75 4.76 4.39 2wvsA1 ASN 458 HB2 -0.03 0.06 0.10 -0.04 2.88 2.96 2wvsA1 ASN 458 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.83 2wvsA1 ASN 458 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 2wvsA1 ASN 458 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2wvsA1 PRO 459 HA -0.07 0.10 0.35 -0.51 4.44 4.31 2wvsA1 PRO 459 HB2 -0.05 0.08 0.00 -0.04 2.28 2.28 2wvsA1 PRO 459 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 2wvsA1 PRO 459 HG2 -1.31 -0.02 0.07 -0.04 2.03 0.74 2wvsA1 PRO 459 HG3 -0.39 0.04 0.09 -0.04 2.03 1.73 2wvsA1 PRO 459 HD2 -0.56 0.04 0.19 -0.04 3.68 3.31 2wvsA1 PRO 459 HD3 -0.43 0.25 0.27 -0.04 3.65 3.70 2wvsA1 GLY 460 H -0.01 0.02 -0.44 -0.55 8.43 7.45 2wvsA1 GLY 460 HA2 0.03 -0.04 0.20 -0.51 4.01 3.69 2wvsA1 GLY 460 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 2wvsA1 GLU 461 H 0.11 0.19 -0.41 -0.55 8.60 7.94 2wvsA1 GLU 461 HA 0.09 0.05 0.47 -0.75 4.29 4.14 2wvsA1 GLU 461 HB2 0.27 0.05 0.08 -0.04 2.09 2.45 2wvsA1 GLU 461 HB3 0.16 0.02 -0.02 -0.04 1.99 2.11 2wvsA1 GLU 461 HG2 0.15 0.16 -0.23 -0.04 2.34 2.37 2wvsA1 GLU 461 HG3 0.23 0.01 -0.28 -0.04 2.34 2.26 2wvsA1 PRO 462 HA -0.33 0.31 0.68 -0.51 4.44 4.60 2wvsA1 PRO 462 HB2 -0.39 -0.02 0.01 -0.04 2.28 1.84 2wvsA1 PRO 462 HB3 -1.69 0.07 0.04 -0.04 2.02 0.40 2wvsA1 PRO 462 HG2 -0.29 -0.04 0.09 -0.04 2.03 1.75 2wvsA1 PRO 462 HG3 -0.23 0.05 0.14 -0.04 2.03 1.95 2wvsA1 PRO 462 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 2wvsA1 PRO 462 HD3 0.00 0.06 0.18 -0.04 3.65 3.85 2wvsA1 TYR 463 H -0.56 0.31 0.37 -0.55 8.29 7.86 2wvsA1 TYR 463 HA -0.96 0.21 0.89 -0.75 4.56 3.94 2wvsA1 TYR 463 HB2 -0.05 -0.10 0.13 -0.04 3.06 3.00 2wvsA1 TYR 463 HB3 -0.10 0.14 -0.18 -0.04 2.98 2.79 2wvsA1 TYR 463 HD2 -0.09 0.14 -0.11 -0.04 7.15 7.05 2wvsA1 TYR 463 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.61 2wvsA1 VAL 464 H 0.13 0.14 0.21 -0.55 8.24 8.17 2wvsA1 VAL 464 HA -0.05 0.50 1.33 -0.75 4.13 5.15 2wvsA1 VAL 464 HB 0.14 -0.10 0.14 -0.04 2.12 2.26 2wvsA1 VAL 464 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.74 2wvsA1 VAL 464 HG23 -0.13 0.02 -0.16 -0.04 0.95 0.64 2wvsA1 ILE 465 H -0.02 0.60 0.36 -0.55 8.25 8.64 2wvsA1 ILE 465 HA 0.06 0.17 1.05 -0.75 4.18 4.71 2wvsA1 ILE 465 HB -0.10 -0.01 0.12 -0.04 1.89 1.86 2wvsA1 ILE 465 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.39 2wvsA1 ILE 465 HG13 0.18 -0.09 -0.23 -0.04 1.21 1.03 2wvsA1 ILE 465 HG23 -0.04 0.00 -0.24 -0.04 0.93 0.61 2wvsA1 ILE 465 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.73 2wvsA1 GLN 466 H 0.06 0.67 0.31 -0.55 8.47 8.96 2wvsA1 GLN 466 HA 0.03 0.23 0.95 -0.75 4.36 4.81 2wvsA1 GLN 466 HB2 0.29 0.00 -0.04 -0.04 2.15 2.35 2wvsA1 GLN 466 HB3 0.08 0.00 0.10 -0.04 2.02 2.17 2wvsA1 GLN 466 HG2 -0.03 -0.07 -0.36 -0.04 2.40 1.89 2wvsA1 GLN 466 HG3 -0.19 0.07 -0.15 -0.04 2.39 2.08 2wvsA1 GLN 466 HE21 0.04 0.00 -0.07 -0.04 6.97 6.90 2wvsA1 GLN 466 HE22 -0.04 0.01 -0.11 -0.04 7.69 7.51 2wvsA1 LEU 467 H -0.11 0.81 0.38 -0.55 8.37 8.91 2wvsA1 LEU 467 HA -0.06 0.30 1.10 -0.75 4.35 4.94 2wvsA1 LEU 467 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.59 2wvsA1 LEU 467 HB3 -0.05 0.02 -0.01 -0.04 1.64 1.56 2wvsA1 LEU 467 HG -0.03 0.05 -0.07 -0.04 1.64 1.56 2wvsA1 LEU 467 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.81 2wvsA1 LEU 467 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 2wvsA1 LYS 468 H -0.05 0.43 0.25 -0.55 8.42 8.49 2wvsA1 LYS 468 HA -0.05 0.16 0.83 -0.75 4.32 4.51 2wvsA1 LYS 468 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 2wvsA1 LYS 468 HB3 -0.03 -0.20 0.19 -0.04 1.79 1.70 2wvsA1 LYS 468 HG2 -0.02 0.08 -0.14 -0.04 1.46 1.34 2wvsA1 LYS 468 HG3 -0.02 0.06 0.05 -0.04 1.46 1.50 2wvsA1 LYS 468 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 2wvsA1 LYS 468 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.48 2wvsA1 LYS 468 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.97 2wvsA1 LYS 468 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2wvsA1 VAL 469 H -0.03 0.30 0.13 -0.55 8.24 8.09 2wvsA1 VAL 469 HA -0.01 0.13 1.15 -0.75 4.13 4.65 2wvsA1 VAL 469 HB 0.08 0.07 0.09 -0.04 2.12 2.32 2wvsA1 VAL 469 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.83 2wvsA1 VAL 469 HG23 0.04 0.03 -0.09 -0.04 0.95 0.90 2wvsA1 ARG 470 H 0.02 0.61 0.30 -0.55 8.46 8.84 2wvsA1 ARG 470 HA 0.01 0.14 0.79 -0.75 4.34 4.53 2wvsA1 ARG 470 HB2 0.00 0.00 -0.16 -0.04 1.90 1.70 2wvsA1 ARG 470 HB3 0.01 -0.06 0.02 -0.04 1.80 1.72 2wvsA1 ARG 470 HG2 0.01 0.15 -0.23 -0.04 1.67 1.55 2wvsA1 ARG 470 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 2wvsA1 ARG 470 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.09 2wvsA1 ARG 470 HD3 0.01 -0.05 -0.12 -0.04 3.22 3.02 2wvsA1 ALA 471 H 0.01 0.18 0.13 -0.55 8.40 8.17 2wvsA1 ALA 471 HA 0.01 0.14 0.76 -0.75 4.34 4.50 2wvsA1 ALA 471 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 2wvsA1 ALA 472 H 0.00 0.22 0.18 -0.55 8.40 8.25 2wvsA1 ALA 472 HA 0.01 0.13 0.67 -0.75 4.34 4.39 2wvsA1 ALA 472 HB3 0.01 -0.03 0.13 -0.04 1.41 1.47 2wvsA1 LYS 473 H 0.01 0.10 0.07 -0.55 8.42 8.04 2wvsA1 LYS 473 HA 0.01 0.01 0.18 -0.75 4.32 3.76 2wvsA1 LYS 473 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.77 2wvsA1 LYS 473 HB3 0.00 0.13 -0.47 -0.04 1.79 1.42 2wvsA1 LYS 473 HG2 0.01 0.05 0.11 -0.04 1.46 1.58 2wvsA1 LYS 473 HG3 0.01 -0.05 0.05 -0.04 1.46 1.42 2wvsA1 LYS 473 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2wvsA1 LYS 473 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 2wvsA1 LYS 473 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.82 2wvsA1 LYS 473 HE3 0.00 0.26 0.11 -0.04 2.99 3.32