============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. PHE 9 1.000 114.790 46.277 238.578 -99.200 -91.000 PHE 15 1.000 107.606 39.195 222.865 -99.200 -91.000 PHE 17 1.000 109.282 38.458 216.466 -99.200 -91.000 TRP 22 1.040 109.189 27.188 215.253 -99.200 -91.000 TRP6 22 1.020 107.865 26.324 217.001 -99.200 -91.000 HIS 34 0.900 111.150 44.501 254.338 -99.200 -91.000 TYR 43 0.840 111.696 23.542 260.832 -99.200 -91.000 HIS 66 0.900 94.915 23.645 257.829 -99.200 -91.000 TRP 73 1.040 114.146 27.478 256.788 -99.200 -91.000 TRP6 73 1.020 116.114 28.157 255.685 -99.200 -91.000 TRP 81 1.040 100.522 32.507 233.018 -99.200 -91.000 TRP6 81 1.020 101.985 31.967 231.245 -99.200 -91.000 TRP 84 1.040 107.739 34.884 235.296 -99.200 -91.000 TRP6 84 1.020 110.080 34.871 235.547 -99.200 -91.000 PHE 85 1.000 105.496 36.624 229.503 -99.200 -91.000 TRP 90 1.040 98.389 37.568 228.374 -99.200 -91.000 TRP6 90 1.020 99.616 35.622 228.886 -99.200 -91.000 HIS 101 0.900 106.311 24.240 222.017 -99.200 -91.000 PHE 105 1.000 112.517 29.952 237.551 -99.200 -91.000 PHE 110 1.000 120.625 41.475 241.690 -99.200 -91.000 TYR 125 0.840 114.595 51.834 260.512 -99.200 -91.000 PHE 145 1.000 105.422 22.408 243.144 -99.200 -91.000 PHE 157 1.000 100.978 39.152 239.527 -99.200 -91.000 TYR 158 0.840 101.379 46.471 239.958 -99.200 -91.000 TRP 160 1.040 106.212 50.913 239.234 -99.200 -91.000 TRP6 160 1.020 105.555 49.970 237.173 -99.200 -91.000 TRP 168 1.040 107.430 25.973 252.421 -99.200 -91.000 TRP6 168 1.020 108.665 24.160 253.271 -99.200 -91.000 TYR 170 0.840 106.260 20.562 255.977 -99.200 -91.000 TYR 171 0.840 97.632 21.327 253.281 -99.200 -91.000 PHE 172 1.000 102.525 16.093 261.336 -99.200 -91.000 TRP 174 1.040 93.640 16.563 258.979 -99.200 -91.000 TRP6 174 1.020 94.606 17.606 257.101 -99.200 -91.000 HIS 182 0.900 68.459 18.618 255.861 -99.200 -91.000 TYR 193 0.840 92.991 16.847 264.456 -99.200 -91.000 HIS 194 0.900 88.248 10.359 263.653 -99.200 -91.000 PHE 203 1.000 109.861 18.226 262.092 -99.200 -91.000 TYR 204 0.840 109.508 15.763 253.908 -99.200 -91.000 HIS 213 0.900 124.495 27.613 248.919 -99.200 -91.000 PHE 221 1.000 121.334 30.255 245.580 -99.200 -91.000 PHE 226 1.000 113.976 22.411 236.168 -99.200 -91.000 PHE 227 1.000 118.080 24.136 229.698 -99.200 -91.000 PHE 228 1.000 110.002 25.060 233.698 -99.200 -91.000 HIS 237 0.900 88.241 30.313 220.607 -99.200 -91.000 TRP 239 1.040 84.377 26.871 215.981 -99.200 -91.000 TRP6 239 1.020 82.471 25.868 215.024 -99.200 -91.000 PHE 250 1.000 72.124 18.778 198.863 -99.200 -91.000 PHE 263 1.000 65.157 30.302 210.255 -99.200 -91.000 TYR 284 0.840 61.615 9.767 214.260 -99.200 -91.000 TYR 298 0.840 84.618 15.469 232.084 -99.200 -91.000 TYR 302 0.840 75.112 20.511 237.880 -99.200 -91.000 TYR 303 0.840 79.185 24.584 242.916 -99.200 -91.000 PHE 305 1.000 81.683 20.749 248.324 -99.200 -91.000 PHE 313 1.000 88.320 15.278 247.909 -99.200 -91.000 TYR 338 0.840 92.781 32.306 238.839 -99.200 -91.000 PHE 340 1.000 93.054 39.640 241.594 -99.200 -91.000 HIS 344 0.900 100.314 38.730 244.078 -99.200 -91.000 PHE 358 1.000 90.538 36.755 237.210 -99.200 -91.000 TYR 360 0.840 90.455 32.732 231.778 -99.200 -91.000 HIS 363 0.900 87.377 34.253 224.380 -99.200 -91.000 TYR 369 0.840 71.690 25.620 229.400 -99.200 -91.000 TRP 374 1.040 66.362 14.137 226.419 -99.200 -91.000 TRP6 374 1.020 67.024 15.632 224.726 -99.200 -91.000 PHE 380 1.000 64.638 8.336 220.167 -99.200 -91.000 TYR 404 0.840 69.903 13.382 234.037 -99.200 -91.000 PHE 408 1.000 74.377 11.888 232.847 -99.200 -91.000 TYR 411 0.840 87.089 10.687 231.508 -99.200 -91.000 TYR 424 0.840 98.889 39.271 232.261 -99.200 -91.000 TRP 430 1.040 106.886 25.722 237.307 -99.200 -91.000 TRP6 430 1.020 107.753 27.880 236.933 -99.200 -91.000 PHE 434 1.000 98.248 15.391 242.009 -99.200 -91.000 HIS 443 0.900 98.688 18.606 237.684 -99.200 -91.000 PHE 448 1.000 103.297 25.946 229.631 -99.200 -91.000 PHE 459 1.000 111.784 26.044 250.671 -99.200 -91.000 TYR 470 0.840 121.318 30.895 272.388 -99.200 -91.000 TYR 484 0.840 115.182 45.996 257.921 -99.200 -91.000 PHE 487 1.000 115.935 38.293 249.100 -99.200 -91.000 TRP 488 1.040 118.294 44.987 244.942 -99.200 -91.000 TRP6 488 1.020 116.905 46.465 243.749 -99.200 -91.000 TRP 489 1.040 113.856 36.177 242.332 -99.200 -91.000 TRP6 489 1.020 112.398 36.629 240.537 -99.200 -91.000 PHE 495 1.000 106.919 31.276 229.017 -99.200 -91.000 HIS 503 0.900 96.014 29.077 208.396 -99.200 -91.000 TRP 505 1.040 86.433 36.896 203.202 -99.200 -91.000 TRP6 505 1.020 87.180 37.246 200.997 -99.200 -91.000 PHE 519 1.000 90.556 56.519 231.302 -99.200 -91.000 TYR 521 0.840 94.792 47.465 229.488 -99.200 -91.000 TYR 533 0.840 89.267 38.560 233.584 -99.200 -91.000 TYR 544 0.840 85.988 14.889 212.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p5wA1 GLY 37 HA2 0.02 -0.10 0.21 -0.51 4.01 3.64 1p5wA1 GLY 37 HA3 0.02 -0.05 0.11 -0.51 4.01 3.58 1p5wA1 VAL 38 H 0.02 0.06 0.10 -0.55 8.24 7.87 1p5wA1 VAL 38 HA 0.03 0.09 0.45 -0.75 4.13 3.95 1p5wA1 VAL 38 HB 0.02 -0.06 0.15 -0.04 2.12 2.18 1p5wA1 VAL 38 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1p5wA1 VAL 38 HG23 0.02 -0.00 0.08 -0.04 0.95 1.01 1p5wA1 GLY 39 H 0.02 0.03 -0.06 -0.55 8.43 7.87 1p5wA1 GLY 39 HA2 0.03 0.20 0.63 -0.51 4.01 4.36 1p5wA1 GLY 39 HA3 0.02 -0.05 0.33 -0.51 4.01 3.81 1p5wA1 ILE 40 H 0.03 0.44 -0.67 -0.55 8.25 7.50 1p5wA1 ILE 40 HA 0.02 0.11 0.90 -0.75 4.18 4.45 1p5wA1 ILE 40 HB 0.02 0.19 -0.07 -0.04 1.89 1.99 1p5wA1 ILE 40 HG12 0.02 -0.23 -0.40 -0.04 1.49 0.83 1p5wA1 ILE 40 HG13 0.01 0.02 -0.10 -0.04 1.21 1.10 1p5wA1 ILE 40 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 1p5wA1 ILE 40 HD13 0.01 0.05 -0.09 -0.04 0.88 0.81 1p5wA1 SER 41 H 0.02 0.10 0.13 -0.55 8.46 8.16 1p5wA1 SER 41 HA 0.06 0.14 0.72 -0.75 4.49 4.65 1p5wA1 SER 41 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 1p5wA1 SER 41 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1p5wA1 THR 42 H 0.14 0.11 0.18 -0.55 8.28 8.16 1p5wA1 THR 42 HA 0.02 0.23 0.76 -0.75 4.39 4.64 1p5wA1 THR 42 HB 0.09 -0.03 0.13 -0.04 4.32 4.47 1p5wA1 THR 42 HG23 0.06 0.06 -0.14 -0.04 1.22 1.16 1p5wA1 GLY 43 H 0.04 0.13 -0.17 -0.55 8.43 7.88 1p5wA1 GLY 43 HA2 -0.34 0.15 0.47 -0.51 4.01 3.78 1p5wA1 GLY 43 HA3 -1.05 0.04 0.21 -0.51 4.01 2.70 1p5wA1 THR 44 H -0.63 0.25 0.09 -0.55 8.28 7.45 1p5wA1 THR 44 HA -0.07 0.17 0.86 -0.75 4.39 4.60 1p5wA1 THR 44 HB -0.16 -0.01 -0.02 -0.04 4.32 4.09 1p5wA1 THR 44 HG23 -0.01 -0.02 -0.34 -0.04 1.22 0.81 1p5wA1 PHE 45 H 0.15 0.19 0.05 -0.55 8.34 8.18 1p5wA1 PHE 45 HA 0.21 0.15 0.66 -0.75 4.62 4.89 1p5wA1 PHE 45 HB2 -0.08 0.02 -0.04 -0.04 3.15 3.00 1p5wA1 PHE 45 HB3 0.00 -0.03 0.14 -0.04 3.06 3.14 1p5wA1 PHE 45 HD2 0.39 -0.05 -0.20 -0.04 7.28 7.38 1p5wA1 PHE 45 HE2 0.36 -0.03 -0.19 -0.04 7.38 7.48 1p5wA1 PHE 45 HZ 0.28 0.20 -0.06 -0.04 7.32 7.70 1p5wA1 ASN 46 H -0.20 0.30 0.01 -0.55 8.53 8.09 1p5wA1 ASN 46 HA 0.08 0.13 0.93 -0.75 4.76 5.14 1p5wA1 ASN 46 HB2 -0.00 -0.01 -0.25 -0.04 2.88 2.58 1p5wA1 ASN 46 HB3 -0.06 0.06 0.03 -0.04 2.79 2.78 1p5wA1 ASN 46 HD21 0.03 0.03 -0.04 -0.04 7.03 7.00 1p5wA1 ASN 46 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1p5wA1 ASN 47 H 0.11 0.16 0.02 -0.55 8.53 8.27 1p5wA1 ASN 47 HA 0.01 0.39 0.71 -0.75 4.76 5.11 1p5wA1 ASN 47 HB2 0.18 -0.06 0.02 -0.04 2.88 2.98 1p5wA1 ASN 47 HB3 0.20 -0.02 0.23 -0.04 2.79 3.16 1p5wA1 ASN 47 HD21 0.04 0.12 0.10 -0.04 7.03 7.25 1p5wA1 ASN 47 HD22 0.13 -0.04 0.13 -0.04 7.74 7.92 1p5wA1 GLN 48 H 0.08 0.03 -0.16 -0.55 8.47 7.87 1p5wA1 GLN 48 HA 0.14 0.09 0.66 -0.75 4.36 4.49 1p5wA1 GLN 48 HB2 0.10 -0.07 0.08 -0.04 2.15 2.22 1p5wA1 GLN 48 HB3 0.08 0.01 0.02 -0.04 2.02 2.08 1p5wA1 GLN 48 HG2 0.11 0.04 -0.11 -0.04 2.40 2.39 1p5wA1 GLN 48 HG3 0.12 0.01 0.04 -0.04 2.39 2.52 1p5wA1 GLN 48 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 1p5wA1 GLN 48 HE22 0.08 0.01 -0.07 -0.04 7.69 7.66 1p5wA1 THR 49 H 0.17 0.15 0.21 -0.55 8.28 8.25 1p5wA1 THR 49 HA 0.11 0.28 1.16 -0.75 4.39 5.18 1p5wA1 THR 49 HB 0.28 -0.10 0.21 -0.04 4.32 4.67 1p5wA1 THR 49 HG23 0.14 -0.02 -0.21 -0.04 1.22 1.09 1p5wA1 GLU 50 H 0.02 0.61 0.30 -0.55 8.60 8.97 1p5wA1 GLU 50 HA 0.11 0.09 0.75 -0.75 4.29 4.49 1p5wA1 GLU 50 HB2 -0.00 0.01 0.17 -0.04 2.09 2.22 1p5wA1 GLU 50 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1p5wA1 GLU 50 HG2 0.06 -0.01 -0.06 -0.04 2.34 2.28 1p5wA1 GLU 50 HG3 0.06 -0.02 -0.18 -0.04 2.34 2.16 1p5wA1 PHE 51 H 0.19 0.21 0.13 -0.55 8.34 8.32 1p5wA1 PHE 51 HA -0.13 0.18 0.86 -0.75 4.62 4.77 1p5wA1 PHE 51 HB2 -0.07 -0.01 0.16 -0.04 3.15 3.18 1p5wA1 PHE 51 HB3 -0.60 -0.00 -0.06 -0.04 3.06 2.36 1p5wA1 PHE 51 HD2 -0.09 0.01 -0.14 -0.04 7.28 7.03 1p5wA1 PHE 51 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.23 1p5wA1 PHE 51 HZ -0.05 0.02 -0.07 -0.04 7.32 7.18 1p5wA1 LYS 52 H -0.12 0.57 0.08 -0.55 8.42 8.39 1p5wA1 LYS 52 HA 0.01 0.12 0.84 -0.75 4.32 4.54 1p5wA1 LYS 52 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1p5wA1 LYS 52 HB3 -0.01 0.02 0.25 -0.04 1.79 2.01 1p5wA1 LYS 52 HG2 0.05 0.02 -0.23 -0.04 1.46 1.25 1p5wA1 LYS 52 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 1p5wA1 LYS 52 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1p5wA1 LYS 52 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1p5wA1 LYS 52 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.91 1p5wA1 LYS 52 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 1p5wA1 PHE 53 H 0.19 0.18 0.15 -0.55 8.34 8.31 1p5wA1 PHE 53 HA 0.11 0.14 0.74 -0.75 4.62 4.85 1p5wA1 PHE 53 HB2 0.05 -0.04 0.15 -0.04 3.15 3.27 1p5wA1 PHE 53 HB3 0.05 0.06 0.01 -0.04 3.06 3.14 1p5wA1 PHE 53 HD2 0.06 0.03 -0.02 -0.04 7.28 7.31 1p5wA1 PHE 53 HE2 0.01 0.02 -0.06 -0.04 7.38 7.32 1p5wA1 PHE 53 HZ -0.11 0.01 -0.06 -0.04 7.32 7.11 1p5wA1 LEU 54 H 0.23 0.85 0.40 -0.55 8.37 9.31 1p5wA1 LEU 54 HA 0.13 0.14 0.89 -0.75 4.35 4.75 1p5wA1 LEU 54 HB2 0.21 0.06 -0.01 -0.04 1.64 1.86 1p5wA1 LEU 54 HB3 0.11 -0.09 0.12 -0.04 1.64 1.73 1p5wA1 LEU 54 HG 0.13 0.08 -0.14 -0.04 1.64 1.67 1p5wA1 LEU 54 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.82 1p5wA1 LEU 54 HD23 0.07 0.02 -0.26 -0.04 0.89 0.68 1p5wA1 GLU 55 H 0.10 0.10 0.15 -0.55 8.60 8.41 1p5wA1 GLU 55 HA 0.09 0.04 0.45 -0.75 4.29 4.11 1p5wA1 GLU 55 HB2 0.08 0.02 0.07 -0.04 2.09 2.23 1p5wA1 GLU 55 HB3 0.07 0.00 0.08 -0.04 1.99 2.11 1p5wA1 GLU 55 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 1p5wA1 GLU 55 HG3 0.05 0.01 0.10 -0.04 2.34 2.46 1p5wA1 ASN 56 H 0.08 0.11 0.20 -0.55 8.53 8.37 1p5wA1 ASN 56 HA 0.07 0.02 0.35 -0.75 4.76 4.44 1p5wA1 ASN 56 HB2 0.26 0.17 -0.34 -0.04 2.88 2.93 1p5wA1 ASN 56 HB3 0.27 0.04 0.23 -0.04 2.79 3.28 1p5wA1 ASN 56 HD21 0.07 -0.00 -0.03 -0.04 7.03 7.03 1p5wA1 ASN 56 HD22 0.11 -0.00 -0.16 -0.04 7.74 7.64 1p5wA1 GLY 57 H 0.07 0.13 -0.07 -0.55 8.43 8.02 1p5wA1 GLY 57 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1p5wA1 GLY 57 HA3 -0.13 0.10 0.44 -0.51 4.01 3.91 1p5wA1 TRP 58 H 0.26 0.22 -0.27 -0.55 7.97 7.64 1p5wA1 TRP 58 HA 0.04 0.32 1.08 -0.75 4.62 5.30 1p5wA1 TRP 58 HB2 0.02 0.00 -0.01 -0.04 3.23 3.20 1p5wA1 TRP 58 HB3 0.00 -0.02 -0.02 -0.04 3.23 3.15 1p5wA1 TRP 58 HD1 0.01 0.07 -0.08 -0.04 7.22 7.18 1p5wA1 TRP 58 HE1 0.00 -0.04 -0.04 -0.04 10.20 10.09 1p5wA1 TRP 58 HE3 -0.05 0.06 -0.12 -0.04 7.59 7.43 1p5wA1 TRP 58 HZ2 0.00 -0.02 -0.05 -0.04 7.44 7.34 1p5wA1 TRP 58 HZ3 -0.29 0.00 -0.27 -0.04 7.13 6.53 1p5wA1 TRP 58 HH2 -0.03 -0.01 -0.09 -0.04 7.19 7.02 1p5wA1 VAL 59 H 0.31 0.70 0.42 -0.55 8.24 9.13 1p5wA1 VAL 59 HA 0.08 0.23 1.05 -0.75 4.13 4.74 1p5wA1 VAL 59 HB 0.08 -0.07 -0.02 -0.04 2.12 2.07 1p5wA1 VAL 59 HG13 -0.27 -0.01 -0.35 -0.04 0.97 0.29 1p5wA1 VAL 59 HG23 0.21 0.02 -0.34 -0.04 0.95 0.80 1p5wA1 GLU 60 H -0.00 0.76 0.27 -0.55 8.60 9.07 1p5wA1 GLU 60 HA 0.07 0.25 1.08 -0.75 4.29 4.93 1p5wA1 GLU 60 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 1p5wA1 GLU 60 HB3 0.01 -0.06 0.24 -0.04 1.99 2.14 1p5wA1 GLU 60 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.10 1p5wA1 GLU 60 HG3 0.02 0.08 -0.01 -0.04 2.34 2.39 1p5wA1 ILE 61 H 0.07 0.38 0.08 -0.55 8.25 8.24 1p5wA1 ILE 61 HA -0.29 0.19 0.81 -0.75 4.18 4.13 1p5wA1 ILE 61 HB 0.15 -0.09 0.11 -0.04 1.89 2.02 1p5wA1 ILE 61 HG12 -0.26 0.00 -0.13 -0.04 1.49 1.06 1p5wA1 ILE 61 HG13 0.02 -0.02 -0.19 -0.04 1.21 0.98 1p5wA1 ILE 61 HG23 -0.27 0.01 -0.18 -0.04 0.93 0.45 1p5wA1 ILE 61 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 1p5wA1 THR 62 H -0.12 0.66 0.33 -0.55 8.28 8.60 1p5wA1 THR 62 HA 0.05 0.19 1.03 -0.75 4.39 4.91 1p5wA1 THR 62 HB -0.00 -0.11 0.24 -0.04 4.32 4.41 1p5wA1 THR 62 HG23 0.02 0.00 -0.17 -0.04 1.22 1.02 1p5wA1 ALA 63 H 0.12 0.75 0.32 -0.55 8.40 9.05 1p5wA1 ALA 63 HA 0.12 0.06 0.92 -0.75 4.34 4.69 1p5wA1 ALA 63 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 1p5wA1 ASN 64 H 0.14 0.38 0.27 -0.55 8.53 8.77 1p5wA1 ASN 64 HA 0.20 0.20 1.03 -0.75 4.76 5.44 1p5wA1 ASN 64 HB2 0.07 0.26 0.17 -0.04 2.88 3.34 1p5wA1 ASN 64 HB3 0.02 0.13 -0.01 -0.04 2.79 2.89 1p5wA1 ASN 64 HD21 0.03 -0.10 -0.06 -0.04 7.03 6.85 1p5wA1 ASN 64 HD22 0.06 0.25 0.07 -0.04 7.74 8.08 1p5wA1 SER 65 H 0.02 0.53 0.41 -0.55 8.46 8.88 1p5wA1 SER 65 HA -0.05 0.10 0.95 -0.75 4.49 4.74 1p5wA1 SER 65 HB2 -0.28 0.10 -0.16 -0.04 3.95 3.57 1p5wA1 SER 65 HB3 -0.54 -0.18 0.01 -0.04 3.93 3.18 1p5wA1 SER 66 H -0.13 0.26 0.20 -0.55 8.46 8.25 1p5wA1 SER 66 HA 0.02 0.39 1.20 -0.75 4.49 5.35 1p5wA1 SER 66 HB2 -1.41 -0.07 -0.08 -0.04 3.95 2.36 1p5wA1 SER 66 HB3 -0.12 0.04 0.09 -0.04 3.93 3.90 1p5wA1 ARG 67 H 0.41 0.59 0.42 -0.55 8.46 9.33 1p5wA1 ARG 67 HA 0.27 0.22 0.77 -0.75 4.34 4.85 1p5wA1 ARG 67 HB2 0.17 -0.09 -0.08 -0.04 1.90 1.86 1p5wA1 ARG 67 HB3 -0.00 0.03 -0.03 -0.04 1.80 1.76 1p5wA1 ARG 67 HG2 0.21 -0.06 -0.81 -0.04 1.67 0.97 1p5wA1 ARG 67 HG3 -0.03 -0.05 -0.19 -0.04 1.67 1.36 1p5wA1 ARG 67 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1p5wA1 ARG 67 HD3 0.10 0.07 0.10 -0.04 3.22 3.45 1p5wA1 LEU 68 H -0.10 0.25 0.11 -0.55 8.37 8.08 1p5wA1 LEU 68 HA -0.94 0.14 0.82 -0.75 4.35 3.62 1p5wA1 LEU 68 HB2 -1.45 -0.00 0.03 -0.04 1.64 0.17 1p5wA1 LEU 68 HB3 -0.43 -0.03 0.17 -0.04 1.64 1.31 1p5wA1 LEU 68 HG -0.46 0.01 -0.28 -0.04 1.64 0.87 1p5wA1 LEU 68 HD13 -1.23 0.03 -0.12 -0.04 0.93 -0.43 1p5wA1 LEU 68 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.46 1p5wA1 VAL 69 H -0.58 0.81 0.37 -0.55 8.24 8.29 1p5wA1 VAL 69 HA -0.32 0.24 0.91 -0.75 4.13 4.20 1p5wA1 VAL 69 HB -1.69 -0.02 0.03 -0.04 2.12 0.41 1p5wA1 VAL 69 HG13 -0.35 -0.01 -0.23 -0.04 0.97 0.33 1p5wA1 VAL 69 HG23 -0.18 -0.01 -0.22 -0.04 0.95 0.50 1p5wA1 HIS 70 H -0.15 0.77 0.49 -0.55 8.41 8.98 1p5wA1 HIS 70 HA -0.17 0.16 1.03 -0.75 4.63 4.89 1p5wA1 HIS 70 HB2 -0.16 -0.03 0.01 -0.04 3.26 3.04 1p5wA1 HIS 70 HB3 -0.14 0.06 0.15 -0.04 3.20 3.22 1p5wA1 HIS 70 HD2 -0.09 -0.01 -0.17 -0.04 6.97 6.65 1p5wA1 HIS 70 HE1 -0.28 -0.05 -0.13 -0.04 7.75 7.25 1p5wA1 LEU 71 H -0.41 0.82 0.40 -0.55 8.37 8.63 1p5wA1 LEU 71 HA -0.14 0.17 1.04 -0.75 4.35 4.66 1p5wA1 LEU 71 HB2 0.07 0.00 -0.25 -0.04 1.64 1.42 1p5wA1 LEU 71 HB3 0.05 -0.05 0.03 -0.04 1.64 1.63 1p5wA1 LEU 71 HG -0.01 0.10 -0.36 -0.04 1.64 1.34 1p5wA1 LEU 71 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 1p5wA1 LEU 71 HD23 0.11 -0.04 -0.24 -0.04 0.89 0.68 1p5wA1 ASN 72 H -0.08 0.18 0.15 -0.55 8.53 8.24 1p5wA1 ASN 72 HA -0.02 0.10 0.87 -0.75 4.76 4.96 1p5wA1 ASN 72 HB2 -0.02 -0.00 0.09 -0.04 2.88 2.90 1p5wA1 ASN 72 HB3 -0.02 0.13 0.06 -0.04 2.79 2.92 1p5wA1 ASN 72 HD21 0.15 -0.01 -0.08 -0.04 7.03 7.05 1p5wA1 ASN 72 HD22 0.04 0.04 -0.03 -0.04 7.74 7.74 1p5wA1 MET 73 H 0.01 0.20 0.27 -0.55 8.47 8.40 1p5wA1 MET 73 HA -0.05 0.02 0.55 -0.75 4.52 4.28 1p5wA1 MET 73 HB2 -0.04 0.06 0.08 -0.04 2.15 2.20 1p5wA1 MET 73 HB3 -0.02 0.01 0.17 -0.04 2.03 2.14 1p5wA1 MET 73 HG2 0.01 0.03 0.25 -0.04 2.63 2.88 1p5wA1 MET 73 HG3 -0.01 0.05 -0.04 -0.04 2.56 2.52 1p5wA1 MET 73 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 1p5wA1 PRO 74 HA -0.05 0.02 0.45 -0.51 4.44 4.35 1p5wA1 PRO 74 HB2 -0.09 0.16 0.07 -0.04 2.28 2.37 1p5wA1 PRO 74 HB3 -0.12 0.23 0.25 -0.04 2.02 2.34 1p5wA1 PRO 74 HG2 -0.10 -0.08 -0.11 -0.04 2.03 1.70 1p5wA1 PRO 74 HG3 -0.19 0.04 0.08 -0.04 2.03 1.92 1p5wA1 PRO 74 HD2 -0.10 0.07 0.23 -0.04 3.68 3.83 1p5wA1 PRO 74 HD3 -0.14 0.08 0.28 -0.04 3.65 3.83 1p5wA1 GLU 75 H -0.04 0.13 0.16 -0.55 8.60 8.31 1p5wA1 GLU 75 HA -0.03 0.05 0.45 -0.75 4.29 4.00 1p5wA1 GLU 75 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.13 1p5wA1 GLU 75 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 1p5wA1 GLU 75 HG2 -0.03 0.00 0.08 -0.04 2.34 2.36 1p5wA1 GLU 75 HG3 -0.03 0.02 0.13 -0.04 2.34 2.43 1p5wA1 SER 76 H -0.05 0.25 -0.08 -0.55 8.46 8.03 1p5wA1 SER 76 HA -0.03 0.15 0.71 -0.75 4.49 4.57 1p5wA1 SER 76 HB2 -0.03 0.06 -0.09 -0.04 3.95 3.85 1p5wA1 SER 76 HB3 -0.04 0.06 -0.03 -0.04 3.93 3.87 1p5wA1 GLU 77 H -0.03 0.13 0.11 -0.55 8.60 8.27 1p5wA1 GLU 77 HA -0.10 0.19 0.58 -0.75 4.29 4.20 1p5wA1 GLU 77 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.10 1p5wA1 GLU 77 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.03 1p5wA1 GLU 77 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 1p5wA1 GLU 77 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.23 1p5wA1 ASN 78 H -0.03 -0.03 -0.37 -0.55 8.53 7.55 1p5wA1 ASN 78 HA 0.05 0.17 0.80 -0.75 4.76 5.02 1p5wA1 ASN 78 HB2 0.01 -0.01 -0.09 -0.04 2.88 2.74 1p5wA1 ASN 78 HB3 0.07 0.07 0.06 -0.04 2.79 2.96 1p5wA1 ASN 78 HD21 0.06 0.01 -0.06 -0.04 7.03 7.00 1p5wA1 ASN 78 HD22 0.09 0.05 -0.06 -0.04 7.74 7.78 1p5wA1 TYR 79 H 0.28 0.10 0.18 -0.55 8.29 8.30 1p5wA1 TYR 79 HA 0.08 0.35 0.85 -0.75 4.56 5.10 1p5wA1 TYR 79 HB2 0.25 -0.07 0.12 -0.04 3.06 3.33 1p5wA1 TYR 79 HB3 0.23 0.03 -0.05 -0.04 2.98 3.14 1p5wA1 TYR 79 HD2 0.25 0.03 -0.02 -0.04 7.15 7.37 1p5wA1 TYR 79 HE2 0.30 -0.01 0.03 -0.04 6.85 7.12 1p5wA1 ARG 80 H 0.02 0.63 0.35 -0.55 8.46 8.91 1p5wA1 ARG 80 HA -0.08 0.18 1.01 -0.75 4.34 4.69 1p5wA1 ARG 80 HB2 -0.08 -0.01 0.06 -0.04 1.90 1.83 1p5wA1 ARG 80 HB3 -0.10 0.01 -0.05 -0.04 1.80 1.62 1p5wA1 ARG 80 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.46 1p5wA1 ARG 80 HG3 -0.03 -0.01 -0.52 -0.04 1.67 1.08 1p5wA1 ARG 80 HD2 -0.05 0.17 -0.10 -0.04 3.22 3.20 1p5wA1 ARG 80 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 1p5wA1 ARG 81 H -0.21 0.21 0.14 -0.55 8.46 8.04 1p5wA1 ARG 81 HA -0.34 0.23 0.94 -0.75 4.34 4.42 1p5wA1 ARG 81 HB2 -0.58 -0.02 0.02 -0.04 1.90 1.29 1p5wA1 ARG 81 HB3 -0.36 -0.03 0.18 -0.04 1.80 1.56 1p5wA1 ARG 81 HG2 -0.42 0.06 -0.28 -0.04 1.67 0.98 1p5wA1 ARG 81 HG3 -1.21 -0.00 -0.09 -0.04 1.67 0.32 1p5wA1 ARG 81 HD2 -0.39 0.02 -0.12 -0.04 3.22 2.69 1p5wA1 ARG 81 HD3 -0.97 -0.02 -0.07 -0.04 3.22 2.12 1p5wA1 VAL 82 H -0.21 0.78 0.31 -0.55 8.24 8.57 1p5wA1 VAL 82 HA -0.18 0.15 1.04 -0.75 4.13 4.38 1p5wA1 VAL 82 HB -0.17 0.05 0.04 -0.04 2.12 1.99 1p5wA1 VAL 82 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 1p5wA1 VAL 82 HG23 -0.13 -0.02 -0.20 -0.04 0.95 0.56 1p5wA1 VAL 83 H -0.22 0.16 0.21 -0.55 8.24 7.84 1p5wA1 VAL 83 HA -0.40 0.26 1.11 -0.75 4.13 4.34 1p5wA1 VAL 83 HB -0.32 -0.05 0.09 -0.04 2.12 1.80 1p5wA1 VAL 83 HG13 -0.81 -0.00 -0.19 -0.04 0.97 -0.08 1p5wA1 VAL 83 HG23 -0.18 -0.00 -0.11 -0.04 0.95 0.62 1p5wA1 VAL 84 H -0.63 0.79 0.40 -0.55 8.24 8.25 1p5wA1 VAL 84 HA -0.26 0.12 0.92 -0.75 4.13 4.16 1p5wA1 VAL 84 HB -0.69 0.10 0.19 -0.04 2.12 1.68 1p5wA1 VAL 84 HG13 -0.08 -0.04 -0.22 -0.04 0.97 0.59 1p5wA1 VAL 84 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.51 1p5wA1 ASN 85 H -0.17 0.23 0.06 -0.55 8.53 8.10 1p5wA1 ASN 85 HA -0.15 0.15 0.95 -0.75 4.76 4.95 1p5wA1 ASN 85 HB2 -0.25 0.07 -0.23 -0.04 2.88 2.43 1p5wA1 ASN 85 HB3 -0.14 0.01 0.15 -0.04 2.79 2.78 1p5wA1 ASN 85 HD21 -0.04 0.00 0.01 -0.04 7.03 6.95 1p5wA1 ASN 85 HD22 -0.16 0.05 -0.03 -0.04 7.74 7.56 1p5wA1 ASN 86 H -0.06 0.20 -0.06 -0.55 8.53 8.07 1p5wA1 ASN 86 HA -0.04 0.21 0.79 -0.75 4.76 4.96 1p5wA1 ASN 86 HB2 -0.02 0.05 0.11 -0.04 2.88 2.98 1p5wA1 ASN 86 HB3 -0.03 0.08 -0.02 -0.04 2.79 2.77 1p5wA1 ASN 86 HD21 0.00 0.50 0.19 -0.04 7.03 7.68 1p5wA1 ASN 86 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 1p5wA1 MET 87 H -0.04 0.27 -0.47 -0.55 8.47 7.68 1p5wA1 MET 87 HA -0.01 0.10 0.33 -0.75 4.52 4.18 1p5wA1 MET 87 HB2 -0.03 0.01 0.05 -0.04 2.15 2.14 1p5wA1 MET 87 HB3 -0.03 -0.02 0.05 -0.04 2.03 2.00 1p5wA1 MET 87 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 1p5wA1 MET 87 HG3 -0.01 0.01 -0.07 -0.04 2.56 2.45 1p5wA1 MET 87 HE3 -0.00 -0.04 0.06 -0.04 2.10 2.08 1p5wA1 ASP 88 H -0.03 0.13 -0.11 -0.55 8.40 7.85 1p5wA1 ASP 88 HA -0.02 0.08 0.25 -0.75 4.63 4.19 1p5wA1 ASP 88 HB2 -0.02 0.05 0.05 -0.04 2.71 2.75 1p5wA1 ASP 88 HB3 -0.02 -0.00 0.08 -0.04 2.70 2.71 1p5wA1 LYS 89 H -0.02 0.26 -0.79 -0.55 8.42 7.32 1p5wA1 LYS 89 HA -0.02 0.18 0.78 -0.75 4.32 4.51 1p5wA1 LYS 89 HB2 -0.02 -0.07 -0.02 -0.04 1.87 1.72 1p5wA1 LYS 89 HB3 -0.01 0.13 0.07 -0.04 1.79 1.94 1p5wA1 LYS 89 HG2 -0.01 0.09 -0.03 -0.04 1.46 1.46 1p5wA1 LYS 89 HG3 -0.01 -0.02 -0.16 -0.04 1.46 1.22 1p5wA1 LYS 89 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 1p5wA1 LYS 89 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.67 1p5wA1 LYS 89 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1p5wA1 LYS 89 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1p5wA1 THR 90 H -0.01 0.35 0.10 -0.55 8.28 8.17 1p5wA1 THR 90 HA -0.02 0.09 0.42 -0.75 4.39 4.12 1p5wA1 THR 90 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 1p5wA1 THR 90 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.07 1p5wA1 ALA 91 H -0.02 0.19 -0.71 -0.55 8.40 7.32 1p5wA1 ALA 91 HA -0.02 0.16 0.66 -0.75 4.34 4.39 1p5wA1 ALA 91 HB3 -0.02 0.00 -0.04 -0.04 1.41 1.31 1p5wA1 VAL 92 H -0.02 0.17 -0.69 -0.55 8.24 7.16 1p5wA1 VAL 92 HA -0.02 0.23 0.65 -0.75 4.13 4.24 1p5wA1 VAL 92 HB -0.02 -0.00 -0.06 -0.04 2.12 2.00 1p5wA1 VAL 92 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 1p5wA1 VAL 92 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.80 1p5wA1 ARG 93 H -0.03 0.18 -0.73 -0.55 8.46 7.33 1p5wA1 ARG 93 HA -0.04 -0.05 0.17 -0.75 4.34 3.67 1p5wA1 ARG 93 HB2 -0.08 -0.08 0.02 -0.04 1.90 1.72 1p5wA1 ARG 93 HB3 -0.05 0.07 -0.02 -0.04 1.80 1.76 1p5wA1 ARG 93 HG2 -0.03 0.04 -0.19 -0.04 1.67 1.46 1p5wA1 ARG 93 HG3 -0.06 0.15 -0.01 -0.04 1.67 1.71 1p5wA1 ARG 93 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.93 1p5wA1 ARG 93 HD3 -0.02 -0.03 -0.14 -0.04 3.22 2.98 1p5wA1 GLY 94 H -0.03 -0.57 -0.15 -0.55 8.43 7.13 1p5wA1 GLY 94 HA2 -0.01 0.13 -0.20 -0.51 4.01 3.42 1p5wA1 GLY 94 HA3 0.00 0.18 -0.14 -0.51 4.01 3.54 1p5wA1 ASN 95 H -0.04 -0.40 0.07 -0.55 8.53 7.62 1p5wA1 ASN 95 HA -0.05 0.29 0.88 -0.75 4.76 5.14 1p5wA1 ASN 95 HB2 -0.02 -0.12 -0.13 -0.04 2.88 2.56 1p5wA1 ASN 95 HB3 -0.03 0.08 0.06 -0.04 2.79 2.86 1p5wA1 ASN 95 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1p5wA1 ASN 95 HD22 -0.02 0.23 0.06 -0.04 7.74 7.97 1p5wA1 MET 96 H -0.08 0.09 -0.04 -0.55 8.47 7.89 1p5wA1 MET 96 HA -0.05 0.09 0.31 -0.75 4.52 4.11 1p5wA1 MET 96 HB2 -0.19 0.04 -0.02 -0.04 2.15 1.93 1p5wA1 MET 96 HB3 -0.08 0.09 -0.02 -0.04 2.03 1.98 1p5wA1 MET 96 HG2 -0.06 0.01 0.03 -0.04 2.63 2.57 1p5wA1 MET 96 HG3 -0.05 0.02 0.07 -0.04 2.56 2.55 1p5wA1 MET 96 HE3 -0.08 0.03 0.04 -0.04 2.10 2.05 1p5wA1 ALA 97 H -0.23 0.08 -0.29 -0.55 8.40 7.41 1p5wA1 ALA 97 HA -0.29 0.08 0.31 -0.75 4.34 3.68 1p5wA1 ALA 97 HB3 -0.32 0.01 0.01 -0.04 1.41 1.08 1p5wA1 LEU 98 H -0.06 0.58 -0.51 -0.55 8.37 7.84 1p5wA1 LEU 98 HA 0.00 0.19 0.68 -0.75 4.35 4.47 1p5wA1 LEU 98 HB2 -0.02 0.06 0.00 -0.04 1.64 1.64 1p5wA1 LEU 98 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.65 1p5wA1 LEU 98 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 1p5wA1 LEU 98 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1p5wA1 LEU 98 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.66 1p5wA1 ASP 99 H 0.01 0.39 -0.37 -0.55 8.40 7.87 1p5wA1 ASP 99 HA 0.02 -0.11 0.43 -0.75 4.63 4.22 1p5wA1 ASP 99 HB2 0.03 0.08 0.14 -0.04 2.71 2.92 1p5wA1 ASP 99 HB3 0.08 0.10 0.09 -0.04 2.70 2.93 1p5wA1 ASP 100 H 0.03 -0.09 0.19 -0.55 8.40 7.98 1p5wA1 ASP 100 HA 0.07 0.32 0.85 -0.75 4.63 5.12 1p5wA1 ASP 100 HB2 0.02 -0.13 0.01 -0.04 2.71 2.56 1p5wA1 ASP 100 HB3 0.06 -0.04 0.04 -0.04 2.70 2.72 1p5wA1 ILE 101 H 0.05 -0.06 0.07 -0.55 8.25 7.75 1p5wA1 ILE 101 HA -0.15 0.29 0.52 -0.75 4.18 4.08 1p5wA1 ILE 101 HB 0.12 0.06 0.08 -0.04 1.89 2.10 1p5wA1 ILE 101 HG12 -0.07 -0.08 0.15 -0.04 1.49 1.44 1p5wA1 ILE 101 HG13 0.00 -0.17 0.08 -0.04 1.21 1.08 1p5wA1 ILE 101 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 1p5wA1 ILE 101 HD13 0.05 0.01 -0.09 -0.04 0.88 0.80 1p5wA1 HIS 102 H -0.57 0.35 0.46 -0.55 8.41 8.10 1p5wA1 HIS 102 HA -2.55 0.08 0.47 -0.75 4.63 1.87 1p5wA1 HIS 102 HB2 -0.89 -0.03 0.14 -0.04 3.26 2.45 1p5wA1 HIS 102 HB3 -0.32 0.17 -0.26 -0.04 3.20 2.75 1p5wA1 HIS 102 HD2 -0.02 0.14 -0.38 -0.04 6.97 6.65 1p5wA1 HIS 102 HE1 -0.09 -0.05 -0.07 -0.04 7.75 7.50 1p5wA1 ALA 103 H -1.13 0.26 0.24 -0.55 8.40 7.22 1p5wA1 ALA 103 HA -0.36 0.23 1.15 -0.75 4.34 4.60 1p5wA1 ALA 103 HB3 0.23 0.06 -0.01 -0.04 1.41 1.66 1p5wA1 GLN 104 H -0.14 0.65 0.37 -0.55 8.47 8.81 1p5wA1 GLN 104 HA 0.07 0.07 0.85 -0.75 4.36 4.59 1p5wA1 GLN 104 HB2 -0.17 0.07 -0.07 -0.04 2.15 1.94 1p5wA1 GLN 104 HB3 0.08 0.03 -0.36 -0.04 2.02 1.73 1p5wA1 GLN 104 HG2 -0.16 0.02 -0.08 -0.04 2.40 2.14 1p5wA1 GLN 104 HG3 -0.16 -0.06 -0.31 -0.04 2.39 1.82 1p5wA1 GLN 104 HE21 0.07 0.02 -0.14 -0.04 6.97 6.88 1p5wA1 GLN 104 HE22 0.59 0.00 -0.21 -0.04 7.69 8.03 1p5wA1 ILE 105 H -0.41 0.65 0.32 -0.55 8.25 8.26 1p5wA1 ILE 105 HA -0.27 0.20 0.98 -0.75 4.18 4.33 1p5wA1 ILE 105 HB -1.51 -0.03 0.20 -0.04 1.89 0.51 1p5wA1 ILE 105 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.40 1p5wA1 ILE 105 HG13 0.24 -0.02 0.03 -0.04 1.21 1.42 1p5wA1 ILE 105 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.77 1p5wA1 ILE 105 HD13 -0.42 -0.01 -0.07 -0.04 0.88 0.34 1p5wA1 VAL 106 H -0.14 0.91 0.44 -0.55 8.24 8.90 1p5wA1 VAL 106 HA -0.16 0.16 0.90 -0.75 4.13 4.28 1p5wA1 VAL 106 HB -0.08 -0.13 0.24 -0.04 2.12 2.10 1p5wA1 VAL 106 HG13 -0.06 0.03 -0.08 -0.04 0.97 0.82 1p5wA1 VAL 106 HG23 -0.13 0.02 -0.08 -0.04 0.95 0.72 1p5wA1 THR 107 H -0.05 0.46 0.32 -0.55 8.28 8.46 1p5wA1 THR 107 HA -0.09 0.12 0.85 -0.75 4.39 4.52 1p5wA1 THR 107 HB 0.41 -0.10 0.12 -0.04 4.32 4.71 1p5wA1 THR 107 HG23 0.22 0.01 -0.10 -0.04 1.22 1.31 1p5wA1 PRO 108 HA -0.08 0.12 0.63 -0.51 4.44 4.60 1p5wA1 PRO 108 HB2 -0.27 -0.04 0.14 -0.04 2.28 2.07 1p5wA1 PRO 108 HB3 -0.18 0.21 0.03 -0.04 2.02 2.04 1p5wA1 PRO 108 HG2 -0.34 -0.07 -0.06 -0.04 2.03 1.52 1p5wA1 PRO 108 HG3 -0.32 0.16 -0.07 -0.04 2.03 1.75 1p5wA1 PRO 108 HD2 -0.77 -0.06 0.17 -0.04 3.68 2.97 1p5wA1 PRO 108 HD3 -0.63 0.27 -0.11 -0.04 3.65 3.14 1p5wA1 TRP 109 H 0.39 -0.03 -0.41 -0.55 7.97 7.37 1p5wA1 TRP 109 HA 0.07 0.24 0.87 -0.75 4.62 5.04 1p5wA1 TRP 109 HB2 0.22 -0.07 -0.00 -0.04 3.23 3.34 1p5wA1 TRP 109 HB3 0.12 0.09 -0.01 -0.04 3.23 3.39 1p5wA1 TRP 109 HD1 0.01 -0.02 -0.02 -0.04 7.22 7.15 1p5wA1 TRP 109 HE1 0.10 -0.07 -0.04 -0.04 10.20 10.15 1p5wA1 TRP 109 HE3 0.09 0.09 -0.40 -0.04 7.59 7.33 1p5wA1 TRP 109 HZ2 0.03 -0.03 -0.15 -0.04 7.44 7.26 1p5wA1 TRP 109 HZ3 0.01 0.11 -0.52 -0.04 7.13 6.69 1p5wA1 TRP 109 HH2 0.01 -0.01 -0.29 -0.04 7.19 6.86 1p5wA1 SER 110 H 0.33 0.76 0.41 -0.55 8.46 9.41 1p5wA1 SER 110 HA 0.29 0.11 0.99 -0.75 4.49 5.13 1p5wA1 SER 110 HB2 0.15 0.00 0.01 -0.04 3.95 4.08 1p5wA1 SER 110 HB3 0.14 -0.00 -0.21 -0.04 3.93 3.82 1p5wA1 LEU 111 H 0.22 0.98 0.33 -0.55 8.37 9.35 1p5wA1 LEU 111 HA 0.02 0.19 1.02 -0.75 4.35 4.83 1p5wA1 LEU 111 HB2 0.19 -0.04 -0.03 -0.04 1.64 1.72 1p5wA1 LEU 111 HB3 0.21 0.13 0.17 -0.04 1.64 2.11 1p5wA1 LEU 111 HG -0.06 -0.10 -0.34 -0.04 1.64 1.11 1p5wA1 LEU 111 HD13 -0.46 0.01 -0.09 -0.04 0.93 0.35 1p5wA1 LEU 111 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 1p5wA1 VAL 112 H -0.11 0.67 0.27 -0.55 8.24 8.52 1p5wA1 VAL 112 HA -0.08 0.13 0.79 -0.75 4.13 4.21 1p5wA1 VAL 112 HB -0.01 0.01 0.16 -0.04 2.12 2.24 1p5wA1 VAL 112 HG13 -0.27 -0.01 -0.20 -0.04 0.97 0.45 1p5wA1 VAL 112 HG23 0.12 0.01 -0.16 -0.04 0.95 0.88 1p5wA1 ASP 113 H -0.12 0.35 0.11 -0.55 8.40 8.18 1p5wA1 ASP 113 HA -0.08 0.12 0.88 -0.75 4.63 4.79 1p5wA1 ASP 113 HB2 -0.10 0.09 -0.03 -0.04 2.71 2.62 1p5wA1 ASP 113 HB3 -0.10 0.14 0.14 -0.04 2.70 2.83 1p5wA1 ALA 114 H -0.01 0.18 0.10 -0.55 8.40 8.12 1p5wA1 ALA 114 HA -0.19 0.18 0.85 -0.75 4.34 4.43 1p5wA1 ALA 114 HB3 -0.07 0.04 -0.03 -0.04 1.41 1.30 1p5wA1 ASN 115 H -0.22 0.04 -0.09 -0.55 8.53 7.71 1p5wA1 ASN 115 HA -0.69 0.12 0.57 -0.75 4.76 4.01 1p5wA1 ASN 115 HB2 -0.72 0.00 0.14 -0.04 2.88 2.26 1p5wA1 ASN 115 HB3 -0.47 -0.05 0.27 -0.04 2.79 2.49 1p5wA1 ASN 115 HD21 -1.69 0.36 0.11 -0.04 7.03 5.77 1p5wA1 ASN 115 HD22 -0.99 -0.04 0.04 -0.04 7.74 6.71 1p5wA1 ALA 116 H -0.02 0.48 0.08 -0.55 8.40 8.39 1p5wA1 ALA 116 HA -0.17 0.31 0.56 -0.75 4.34 4.28 1p5wA1 ALA 116 HB3 0.04 0.06 -0.12 -0.04 1.41 1.35 1p5wA1 TRP 117 H -0.08 0.48 0.04 -0.55 7.97 7.86 1p5wA1 TRP 117 HA 0.29 -0.02 0.33 -0.75 4.62 4.46 1p5wA1 TRP 117 HB2 -0.28 0.01 0.05 -0.04 3.23 2.98 1p5wA1 TRP 117 HB3 -0.05 -0.03 -0.04 -0.04 3.23 3.07 1p5wA1 TRP 117 HD1 -0.08 0.12 -0.24 -0.04 7.22 6.98 1p5wA1 TRP 117 HE1 0.11 0.12 -0.11 -0.04 10.20 10.28 1p5wA1 TRP 117 HE3 0.75 -0.03 -0.06 -0.04 7.59 8.21 1p5wA1 TRP 117 HZ2 0.40 0.07 -0.05 -0.04 7.44 7.82 1p5wA1 TRP 117 HZ3 0.01 -0.02 -0.12 -0.04 7.13 6.96 1p5wA1 TRP 117 HH2 0.62 0.00 -0.12 -0.04 7.19 7.65 1p5wA1 GLY 118 H -0.51 0.67 -0.09 -0.55 8.43 7.96 1p5wA1 GLY 118 HA2 -0.76 0.05 0.35 -0.51 4.01 3.15 1p5wA1 GLY 118 HA3 -2.73 0.05 0.25 -0.51 4.01 1.07 1p5wA1 VAL 119 H -0.31 0.51 -0.46 -0.55 8.24 7.43 1p5wA1 VAL 119 HA -0.23 0.22 0.45 -0.75 4.13 3.81 1p5wA1 VAL 119 HB -0.55 0.08 0.05 -0.04 2.12 1.66 1p5wA1 VAL 119 HG13 -0.74 -0.03 -0.10 -0.04 0.97 0.06 1p5wA1 VAL 119 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.72 1p5wA1 TRP 120 H 0.10 0.39 -0.07 -0.55 7.97 7.85 1p5wA1 TRP 120 HA -0.07 0.26 0.91 -0.75 4.62 4.96 1p5wA1 TRP 120 HB2 -0.35 -0.00 0.01 -0.04 3.23 2.84 1p5wA1 TRP 120 HB3 -0.48 -0.08 -0.02 -0.04 3.23 2.62 1p5wA1 TRP 120 HD1 -0.07 0.08 -0.07 -0.04 7.22 7.12 1p5wA1 TRP 120 HE1 -0.06 0.30 0.10 -0.04 10.20 10.50 1p5wA1 TRP 120 HE3 0.01 0.04 -0.26 -0.04 7.59 7.34 1p5wA1 TRP 120 HZ2 0.28 -0.06 -0.10 -0.04 7.44 7.53 1p5wA1 TRP 120 HZ3 0.11 0.08 -0.50 -0.04 7.13 6.77 1p5wA1 TRP 120 HH2 0.57 -0.09 -0.09 -0.04 7.19 7.55 1p5wA1 PHE 121 H 0.33 0.48 0.09 -0.55 8.34 8.69 1p5wA1 PHE 121 HA 0.29 0.16 1.04 -0.75 4.62 5.35 1p5wA1 PHE 121 HB2 0.45 0.01 -0.03 -0.04 3.15 3.54 1p5wA1 PHE 121 HB3 0.34 -0.07 -0.04 -0.04 3.06 3.25 1p5wA1 PHE 121 HD2 0.56 -0.01 -0.06 -0.04 7.28 7.72 1p5wA1 PHE 121 HE2 0.23 -0.03 -0.14 -0.04 7.38 7.41 1p5wA1 PHE 121 HZ -0.15 -0.02 -0.13 -0.04 7.32 6.98 1p5wA1 ASN 122 H 0.36 0.02 0.16 -0.55 8.53 8.52 1p5wA1 ASN 122 HA 0.28 0.36 0.81 -0.75 4.76 5.45 1p5wA1 ASN 122 HB2 0.25 0.06 0.19 -0.04 2.88 3.35 1p5wA1 ASN 122 HB3 0.25 0.14 0.09 -0.04 2.79 3.23 1p5wA1 ASN 122 HD21 0.21 -0.03 0.06 -0.04 7.03 7.24 1p5wA1 ASN 122 HD22 0.26 0.13 0.07 -0.04 7.74 8.16 1p5wA1 PRO 123 HA 0.04 0.10 0.34 -0.51 4.44 4.41 1p5wA1 PRO 123 HB2 0.12 -0.02 0.08 -0.04 2.28 2.42 1p5wA1 PRO 123 HB3 0.21 0.07 0.04 -0.04 2.02 2.30 1p5wA1 PRO 123 HG2 0.38 0.13 0.13 -0.04 2.03 2.63 1p5wA1 PRO 123 HG3 0.37 0.10 0.09 -0.04 2.03 2.56 1p5wA1 PRO 123 HD2 0.25 0.06 0.22 -0.04 3.68 4.17 1p5wA1 PRO 123 HD3 0.27 0.24 0.26 -0.04 3.65 4.38 1p5wA1 GLY 124 H 0.11 0.17 -0.13 -0.55 8.43 8.03 1p5wA1 GLY 124 HA2 -0.03 0.08 0.36 -0.51 4.01 3.91 1p5wA1 GLY 124 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 1p5wA1 ASP 125 H 0.18 0.10 -0.18 -0.55 8.40 7.95 1p5wA1 ASP 125 HA 0.13 0.05 0.40 -0.75 4.63 4.46 1p5wA1 ASP 125 HB2 0.43 0.03 0.12 -0.04 2.71 3.25 1p5wA1 ASP 125 HB3 0.49 0.03 0.02 -0.04 2.70 3.20 1p5wA1 TRP 126 H 0.16 0.60 -0.18 -0.55 7.97 8.00 1p5wA1 TRP 126 HA -0.40 -0.02 0.26 -0.75 4.62 3.71 1p5wA1 TRP 126 HB2 -0.80 0.04 -0.09 -0.04 3.23 2.34 1p5wA1 TRP 126 HB3 -0.56 0.09 -0.01 -0.04 3.23 2.71 1p5wA1 TRP 126 HD1 -0.33 0.01 -0.21 -0.04 7.22 6.64 1p5wA1 TRP 126 HE1 -0.19 0.12 -0.29 -0.04 10.20 9.81 1p5wA1 TRP 126 HE3 -0.52 -0.01 -0.11 -0.04 7.59 6.91 1p5wA1 TRP 126 HZ2 -0.48 0.06 -0.15 -0.04 7.44 6.83 1p5wA1 TRP 126 HZ3 -0.71 -0.01 -0.11 -0.04 7.13 6.26 1p5wA1 TRP 126 HH2 -1.78 0.00 -0.13 -0.04 7.19 5.24 1p5wA1 GLN 127 H -0.04 0.58 -0.29 -0.55 8.47 8.18 1p5wA1 GLN 127 HA -0.17 -0.00 0.35 -0.75 4.36 3.77 1p5wA1 GLN 127 HB2 -0.11 -0.02 0.04 -0.04 2.15 2.02 1p5wA1 GLN 127 HB3 -0.11 0.17 0.17 -0.04 2.02 2.21 1p5wA1 GLN 127 HG2 -0.13 -0.01 -0.31 -0.04 2.40 1.91 1p5wA1 GLN 127 HG3 -0.11 -0.02 -0.03 -0.04 2.39 2.18 1p5wA1 GLN 127 HE21 -0.10 -0.16 0.01 -0.04 6.97 6.68 1p5wA1 GLN 127 HE22 -0.10 0.47 -0.11 -0.04 7.69 7.91 1p5wA1 LEU 128 H -0.15 0.43 -0.09 -0.55 8.37 8.00 1p5wA1 LEU 128 HA -0.19 -0.01 0.36 -0.75 4.35 3.76 1p5wA1 LEU 128 HB2 -0.24 -0.01 0.13 -0.04 1.64 1.47 1p5wA1 LEU 128 HB3 -0.29 0.12 0.17 -0.04 1.64 1.60 1p5wA1 LEU 128 HG -0.40 0.00 -0.26 -0.04 1.64 0.94 1p5wA1 LEU 128 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.71 1p5wA1 LEU 128 HD23 -1.07 -0.02 -0.04 -0.04 0.89 -0.27 1p5wA1 ILE 129 H -0.29 0.53 -0.13 -0.55 8.25 7.81 1p5wA1 ILE 129 HA -0.19 -0.04 0.35 -0.75 4.18 3.53 1p5wA1 ILE 129 HB -0.93 0.10 0.12 -0.04 1.89 1.14 1p5wA1 ILE 129 HG12 -0.03 -0.08 -0.05 -0.04 1.49 1.29 1p5wA1 ILE 129 HG13 -0.09 0.16 0.01 -0.04 1.21 1.25 1p5wA1 ILE 129 HG23 -0.57 -0.01 -0.18 -0.04 0.93 0.13 1p5wA1 ILE 129 HD13 -0.84 -0.02 -0.14 -0.04 0.88 -0.17 1p5wA1 VAL 130 H -0.73 0.60 -0.01 -0.55 8.24 7.55 1p5wA1 VAL 130 HA -0.42 0.08 0.47 -0.75 4.13 3.51 1p5wA1 VAL 130 HB -0.60 0.14 0.18 -0.04 2.12 1.80 1p5wA1 VAL 130 HG13 -0.14 -0.00 -0.09 -0.04 0.97 0.70 1p5wA1 VAL 130 HG23 -0.86 0.03 0.11 -0.04 0.95 0.18 1p5wA1 ASN 131 H -0.24 0.53 -0.12 -0.55 8.53 8.15 1p5wA1 ASN 131 HA -0.12 0.10 0.79 -0.75 4.76 4.78 1p5wA1 ASN 131 HB2 -0.15 0.13 0.13 -0.04 2.88 2.96 1p5wA1 ASN 131 HB3 -0.11 -0.06 0.00 -0.04 2.79 2.58 1p5wA1 ASN 131 HD21 -0.08 0.34 0.11 -0.04 7.03 7.35 1p5wA1 ASN 131 HD22 -0.10 -0.04 0.01 -0.04 7.74 7.57 1p5wA1 THR 132 H -0.16 0.40 0.01 -0.55 8.28 7.99 1p5wA1 THR 132 HA -0.10 0.22 1.13 -0.75 4.39 4.89 1p5wA1 THR 132 HB -0.08 -0.10 0.15 -0.04 4.32 4.25 1p5wA1 THR 132 HG23 -0.11 -0.01 -0.08 -0.04 1.22 0.98 1p5wA1 MET 133 H -0.14 0.54 0.16 -0.55 8.47 8.47 1p5wA1 MET 133 HA -0.07 0.12 0.81 -0.75 4.52 4.63 1p5wA1 MET 133 HB2 -0.16 0.46 0.21 -0.04 2.15 2.62 1p5wA1 MET 133 HB3 -0.08 -0.07 -0.08 -0.04 2.03 1.76 1p5wA1 MET 133 HG2 -0.04 -0.07 -0.04 -0.04 2.63 2.44 1p5wA1 MET 133 HG3 -0.02 -0.07 -0.09 -0.04 2.56 2.34 1p5wA1 MET 133 HE3 0.05 0.00 -0.35 -0.04 2.10 1.76 1p5wA1 SER 134 H -0.08 0.52 0.38 -0.55 8.46 8.74 1p5wA1 SER 134 HA -0.04 0.26 0.88 -0.75 4.49 4.84 1p5wA1 SER 134 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.87 1p5wA1 SER 134 HB3 -0.07 0.04 -0.12 -0.04 3.93 3.74 1p5wA1 GLU 135 H -0.01 0.13 0.35 -0.55 8.60 8.52 1p5wA1 GLU 135 HA 0.06 0.18 0.84 -0.75 4.29 4.61 1p5wA1 GLU 135 HB2 0.12 0.07 -0.00 -0.04 2.09 2.24 1p5wA1 GLU 135 HB3 0.07 0.02 -0.14 -0.04 1.99 1.91 1p5wA1 GLU 135 HG2 0.06 -0.11 0.08 -0.04 2.34 2.32 1p5wA1 GLU 135 HG3 0.47 0.02 -0.21 -0.04 2.34 2.58 1p5wA1 LEU 136 H 0.17 0.90 0.37 -0.55 8.37 9.27 1p5wA1 LEU 136 HA 0.31 0.14 1.04 -0.75 4.35 5.08 1p5wA1 LEU 136 HB2 0.08 0.01 -0.17 -0.04 1.64 1.53 1p5wA1 LEU 136 HB3 0.31 0.04 0.09 -0.04 1.64 2.04 1p5wA1 LEU 136 HG 0.61 -0.02 -0.26 -0.04 1.64 1.93 1p5wA1 LEU 136 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 1p5wA1 LEU 136 HD23 0.13 0.00 -0.13 -0.04 0.89 0.85 1p5wA1 HIS 137 H 0.50 0.74 0.42 -0.55 8.41 9.53 1p5wA1 HIS 137 HA 0.24 0.17 1.06 -0.75 4.63 5.35 1p5wA1 HIS 137 HB2 0.16 -0.06 0.20 -0.04 3.26 3.52 1p5wA1 HIS 137 HB3 0.09 0.08 -0.02 -0.04 3.20 3.30 1p5wA1 HIS 137 HD2 0.33 -0.03 -0.30 -0.04 6.97 6.93 1p5wA1 HIS 137 HE1 0.18 -0.01 -0.04 -0.04 7.75 7.84 1p5wA1 LEU 138 H -0.27 0.27 0.12 -0.55 8.37 7.94 1p5wA1 LEU 138 HA -0.64 0.07 0.66 -0.75 4.35 3.68 1p5wA1 LEU 138 HB2 -1.80 0.02 -0.00 -0.04 1.64 -0.18 1p5wA1 LEU 138 HB3 -0.80 0.01 0.09 -0.04 1.64 0.90 1p5wA1 LEU 138 HG -1.19 -0.01 -0.27 -0.04 1.64 0.13 1p5wA1 LEU 138 HD13 -1.13 0.01 -0.07 -0.04 0.93 -0.30 1p5wA1 LEU 138 HD23 -1.39 -0.01 -0.15 -0.04 0.89 -0.70 1p5wA1 VAL 139 H -0.31 0.62 0.49 -0.55 8.24 8.50 1p5wA1 VAL 139 HA 0.02 0.21 1.00 -0.75 4.13 4.61 1p5wA1 VAL 139 HB -0.07 0.13 0.07 -0.04 2.12 2.21 1p5wA1 VAL 139 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 1p5wA1 VAL 139 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.74 1p5wA1 SER 140 H -0.16 0.35 0.42 -0.55 8.46 8.52 1p5wA1 SER 140 HA -0.23 0.22 0.95 -0.75 4.49 4.67 1p5wA1 SER 140 HB2 -0.74 -0.03 0.03 -0.04 3.95 3.17 1p5wA1 SER 140 HB3 -0.60 0.04 -0.18 -0.04 3.93 3.14 1p5wA1 PHE 141 H -0.31 0.51 0.38 -0.55 8.34 8.37 1p5wA1 PHE 141 HA -0.25 0.37 1.03 -0.75 4.62 5.02 1p5wA1 PHE 141 HB2 -0.24 0.02 -0.06 -0.04 3.15 2.83 1p5wA1 PHE 141 HB3 -0.55 -0.03 0.04 -0.04 3.06 2.48 1p5wA1 PHE 141 HD2 -0.23 0.03 -0.06 -0.04 7.28 6.98 1p5wA1 PHE 141 HE2 0.52 0.01 -0.11 -0.04 7.38 7.76 1p5wA1 PHE 141 HZ 0.55 -0.01 -0.13 -0.04 7.32 7.69 1p5wA1 GLU 142 H -0.20 0.53 0.41 -0.55 8.60 8.79 1p5wA1 GLU 142 HA -0.54 0.22 0.90 -0.75 4.29 4.12 1p5wA1 GLU 142 HB2 -0.24 0.17 0.03 -0.04 2.09 2.00 1p5wA1 GLU 142 HB3 -0.28 -0.13 0.02 -0.04 1.99 1.56 1p5wA1 GLU 142 HG2 -0.16 0.02 0.08 -0.04 2.34 2.23 1p5wA1 GLU 142 HG3 -0.16 -0.00 -0.12 -0.04 2.34 2.02 1p5wA1 GLN 143 H -0.30 0.30 0.28 -0.55 8.47 8.21 1p5wA1 GLN 143 HA -0.24 0.29 0.95 -0.75 4.36 4.61 1p5wA1 GLN 143 HB2 0.09 0.07 0.10 -0.04 2.15 2.36 1p5wA1 GLN 143 HB3 0.12 -0.02 -0.14 -0.04 2.02 1.95 1p5wA1 GLN 143 HG2 -0.17 -0.07 -0.02 -0.04 2.40 2.10 1p5wA1 GLN 143 HG3 0.18 -0.00 -0.18 -0.04 2.39 2.35 1p5wA1 GLN 143 HE21 0.49 0.01 -0.06 -0.04 6.97 7.37 1p5wA1 GLN 143 HE22 0.09 -0.01 -0.10 -0.04 7.69 7.63 1p5wA1 GLU 144 H -0.26 0.64 0.47 -0.55 8.60 8.90 1p5wA1 GLU 144 HA 0.07 0.14 0.97 -0.75 4.29 4.73 1p5wA1 GLU 144 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 1p5wA1 GLU 144 HB3 -0.11 -0.02 0.01 -0.04 1.99 1.83 1p5wA1 GLU 144 HG2 -0.15 0.04 0.02 -0.04 2.34 2.21 1p5wA1 GLU 144 HG3 0.04 -0.03 -0.12 -0.04 2.34 2.18 1p5wA1 ILE 145 H 0.27 0.89 0.46 -0.55 8.25 9.32 1p5wA1 ILE 145 HA 0.36 0.33 1.09 -0.75 4.18 5.21 1p5wA1 ILE 145 HB 0.19 -0.05 0.17 -0.04 1.89 2.16 1p5wA1 ILE 145 HG12 0.32 0.06 -0.08 -0.04 1.49 1.75 1p5wA1 ILE 145 HG13 0.31 -0.07 -0.26 -0.04 1.21 1.15 1p5wA1 ILE 145 HG23 -0.08 -0.00 -0.21 -0.04 0.93 0.60 1p5wA1 ILE 145 HD13 -0.30 -0.01 -0.14 -0.04 0.88 0.39 1p5wA1 PHE 146 H 0.15 0.75 0.33 -0.55 8.34 9.01 1p5wA1 PHE 146 HA 0.13 0.21 0.96 -0.75 4.62 5.17 1p5wA1 PHE 146 HB2 0.07 -0.11 -0.08 -0.04 3.15 2.99 1p5wA1 PHE 146 HB3 0.07 0.04 -0.27 -0.04 3.06 2.86 1p5wA1 PHE 146 HD2 0.05 -0.05 -0.30 -0.04 7.28 6.93 1p5wA1 PHE 146 HE2 -0.08 0.02 -0.40 -0.04 7.38 6.88 1p5wA1 PHE 146 HZ 0.09 0.01 -0.38 -0.04 7.32 7.00 1p5wA1 ASN 147 H 0.29 0.16 0.17 -0.55 8.53 8.60 1p5wA1 ASN 147 HA 0.16 0.13 0.43 -0.75 4.76 4.73 1p5wA1 ASN 147 HB2 -0.16 -0.04 -0.38 -0.04 2.88 2.25 1p5wA1 ASN 147 HB3 0.30 0.05 0.29 -0.04 2.79 3.38 1p5wA1 ASN 147 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.93 1p5wA1 ASN 147 HD22 0.04 0.04 0.02 -0.04 7.74 7.80 1p5wA1 VAL 148 H 0.16 0.20 -0.01 -0.55 8.24 8.04 1p5wA1 VAL 148 HA 0.21 0.02 0.47 -0.75 4.13 4.07 1p5wA1 VAL 148 HB 0.09 0.19 0.01 -0.04 2.12 2.37 1p5wA1 VAL 148 HG13 0.06 -0.03 -0.31 -0.04 0.97 0.65 1p5wA1 VAL 148 HG23 0.08 -0.04 -0.14 -0.04 0.95 0.82 1p5wA1 VAL 149 H 0.11 0.31 0.25 -0.55 8.24 8.36 1p5wA1 VAL 149 HA 0.04 0.09 0.84 -0.75 4.13 4.35 1p5wA1 VAL 149 HB 0.03 0.02 0.19 -0.04 2.12 2.32 1p5wA1 VAL 149 HG13 -0.01 -0.04 -0.14 -0.04 0.97 0.75 1p5wA1 VAL 149 HG23 0.12 0.06 -0.19 -0.04 0.95 0.90 1p5wA1 LEU 150 H -0.02 0.19 0.14 -0.55 8.37 8.13 1p5wA1 LEU 150 HA -0.14 0.31 1.19 -0.75 4.35 4.96 1p5wA1 LEU 150 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 1p5wA1 LEU 150 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.49 1p5wA1 LEU 150 HG -0.04 0.06 -0.15 -0.04 1.64 1.46 1p5wA1 LEU 150 HD13 0.01 -0.04 -0.50 -0.04 0.93 0.35 1p5wA1 LEU 150 HD23 -0.03 0.01 -0.60 -0.04 0.89 0.24 1p5wA1 LYS 151 H -0.44 0.81 0.44 -0.55 8.42 8.68 1p5wA1 LYS 151 HA -0.11 0.19 1.20 -0.75 4.32 4.84 1p5wA1 LYS 151 HB2 -1.20 -0.02 -0.01 -0.04 1.87 0.60 1p5wA1 LYS 151 HB3 -0.10 0.01 0.04 -0.04 1.79 1.70 1p5wA1 LYS 151 HG2 -0.06 -0.01 -0.26 -0.04 1.46 1.08 1p5wA1 LYS 151 HG3 -0.21 -0.08 -0.45 -0.04 1.46 0.68 1p5wA1 LYS 151 HD2 -0.19 0.01 -0.17 -0.04 1.69 1.31 1p5wA1 LYS 151 HD3 0.04 -0.02 -0.15 -0.04 1.68 1.51 1p5wA1 LYS 151 HE2 -0.01 0.01 -0.14 -0.04 2.99 2.81 1p5wA1 LYS 151 HE3 0.03 0.00 -0.11 -0.04 2.99 2.87 1p5wA1 THR 152 H 0.04 0.55 0.41 -0.55 8.28 8.73 1p5wA1 THR 152 HA 0.12 0.35 1.17 -0.75 4.39 5.27 1p5wA1 THR 152 HB 0.04 0.07 0.03 -0.04 4.32 4.43 1p5wA1 THR 152 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 1p5wA1 VAL 153 H 0.13 0.55 0.31 -0.55 8.24 8.68 1p5wA1 VAL 153 HA 0.06 0.29 1.04 -0.75 4.13 4.77 1p5wA1 VAL 153 HB 0.07 -0.04 0.08 -0.04 2.12 2.19 1p5wA1 VAL 153 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.75 1p5wA1 VAL 153 HG23 0.32 0.02 -0.14 -0.04 0.95 1.11 1p5wA1 SER 154 H -0.13 0.51 0.37 -0.55 8.46 8.67 1p5wA1 SER 154 HA -0.03 0.07 0.84 -0.75 4.49 4.63 1p5wA1 SER 154 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.91 1p5wA1 SER 154 HB3 -0.01 0.03 -0.15 -0.04 3.93 3.76 1p5wA1 GLU 155 H -0.03 0.10 0.07 -0.55 8.60 8.19 1p5wA1 GLU 155 HA -0.06 0.44 0.88 -0.75 4.29 4.79 1p5wA1 GLU 155 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 1p5wA1 GLU 155 HB3 -0.05 -0.01 -0.17 -0.04 1.99 1.73 1p5wA1 GLU 155 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.23 1p5wA1 GLU 155 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1p5wA1 PRO 160 HA -0.01 -0.01 0.25 -0.51 4.44 4.16 1p5wA1 PRO 160 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 1p5wA1 PRO 160 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.95 1p5wA1 PRO 160 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1p5wA1 PRO 160 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 1p5wA1 PRO 160 HD2 -0.01 0.00 0.19 -0.04 3.68 3.82 1p5wA1 PRO 160 HD3 -0.01 -0.02 0.07 -0.04 3.65 3.65 1p5wA1 PRO 161 HA -0.02 0.06 0.44 -0.51 4.44 4.41 1p5wA1 PRO 161 HB2 -0.01 0.01 0.21 -0.04 2.28 2.46 1p5wA1 PRO 161 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 1p5wA1 PRO 161 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1p5wA1 PRO 161 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1p5wA1 PRO 161 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 1p5wA1 PRO 161 HD3 -0.01 0.11 0.16 -0.04 3.65 3.86 1p5wA1 THR 162 H -0.03 0.54 0.15 -0.55 8.28 8.40 1p5wA1 THR 162 HA -0.02 0.12 0.96 -0.75 4.39 4.69 1p5wA1 THR 162 HB -0.03 0.05 -0.03 -0.04 4.32 4.27 1p5wA1 THR 162 HG23 -0.01 -0.03 -0.24 -0.04 1.22 0.90 1p5wA1 LYS 163 H -0.06 0.11 0.09 -0.55 8.42 8.01 1p5wA1 LYS 163 HA -0.16 0.18 0.60 -0.75 4.32 4.19 1p5wA1 LYS 163 HB2 -0.16 -0.00 0.01 -0.04 1.87 1.68 1p5wA1 LYS 163 HB3 -0.45 -0.02 -0.02 -0.04 1.79 1.26 1p5wA1 LYS 163 HG2 -0.07 -0.02 -0.13 -0.04 1.46 1.20 1p5wA1 LYS 163 HG3 -0.03 -0.00 -0.09 -0.04 1.46 1.30 1p5wA1 LYS 163 HD2 0.10 0.02 -0.05 -0.04 1.69 1.72 1p5wA1 LYS 163 HD3 0.07 -0.00 -0.08 -0.04 1.68 1.63 1p5wA1 LYS 163 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.85 1p5wA1 LYS 163 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1p5wA1 VAL 164 H -0.34 0.28 0.33 -0.55 8.24 7.95 1p5wA1 VAL 164 HA -0.25 0.11 0.80 -0.75 4.13 4.03 1p5wA1 VAL 164 HB -0.11 0.04 0.16 -0.04 2.12 2.17 1p5wA1 VAL 164 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.75 1p5wA1 VAL 164 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 1p5wA1 TYR 165 H 0.01 0.19 0.15 -0.55 8.29 8.09 1p5wA1 TYR 165 HA 0.09 0.37 1.15 -0.75 4.56 5.41 1p5wA1 TYR 165 HB2 0.09 -0.02 0.09 -0.04 3.06 3.18 1p5wA1 TYR 165 HB3 0.17 0.05 -0.02 -0.04 2.98 3.14 1p5wA1 TYR 165 HD2 0.13 0.04 -0.09 -0.04 7.15 7.18 1p5wA1 TYR 165 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.71 1p5wA1 ASN 166 H 0.12 0.61 0.38 -0.55 8.53 9.09 1p5wA1 ASN 166 HA 0.07 0.20 1.00 -0.75 4.76 5.27 1p5wA1 ASN 166 HB2 0.03 -0.01 -0.04 -0.04 2.88 2.82 1p5wA1 ASN 166 HB3 0.03 -0.01 0.11 -0.04 2.79 2.87 1p5wA1 ASN 166 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.89 1p5wA1 ASN 166 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1p5wA1 ASN 167 H 0.03 0.14 0.20 -0.55 8.53 8.36 1p5wA1 ASN 167 HA -0.02 0.30 0.93 -0.75 4.76 5.22 1p5wA1 ASN 167 HB2 0.01 -0.07 0.17 -0.04 2.88 2.95 1p5wA1 ASN 167 HB3 0.00 0.06 0.05 -0.04 2.79 2.86 1p5wA1 ASN 167 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 1p5wA1 ASN 167 HD22 0.03 -0.04 0.08 -0.04 7.74 7.76 1p5wA1 ASP 168 H -0.03 0.67 0.17 -0.55 8.40 8.67 1p5wA1 ASP 168 HA -0.00 0.11 0.82 -0.75 4.63 4.80 1p5wA1 ASP 168 HB2 -0.01 0.05 -0.07 -0.04 2.71 2.64 1p5wA1 ASP 168 HB3 -0.02 0.03 0.14 -0.04 2.70 2.81 1p5wA1 LEU 169 H 0.00 0.25 -0.02 -0.55 8.37 8.06 1p5wA1 LEU 169 HA 0.01 0.08 0.40 -0.75 4.35 4.08 1p5wA1 LEU 169 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 1p5wA1 LEU 169 HB3 0.01 -0.00 0.11 -0.04 1.64 1.72 1p5wA1 LEU 169 HG 0.01 0.04 0.08 -0.04 1.64 1.73 1p5wA1 LEU 169 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1p5wA1 LEU 169 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 1p5wA1 THR 170 H 0.00 -0.00 -0.29 -0.55 8.28 7.44 1p5wA1 THR 170 HA 0.01 0.15 0.66 -0.75 4.39 4.45 1p5wA1 THR 170 HB 0.00 0.03 0.04 -0.04 4.32 4.35 1p5wA1 THR 170 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1p5wA1 ALA 171 H -0.01 0.18 -0.24 -0.55 8.40 7.79 1p5wA1 ALA 171 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1p5wA1 ALA 171 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1p5wA1 SER 172 H -0.02 0.12 0.13 -0.55 8.46 8.14 1p5wA1 SER 172 HA -0.00 0.39 1.00 -0.75 4.49 5.13 1p5wA1 SER 172 HB2 -0.01 -0.08 -0.08 -0.04 3.95 3.74 1p5wA1 SER 172 HB3 0.01 -0.06 -0.16 -0.04 3.93 3.68 1p5wA1 LEU 173 H -0.01 0.78 0.30 -0.55 8.37 8.90 1p5wA1 LEU 173 HA -0.04 0.09 0.84 -0.75 4.35 4.48 1p5wA1 LEU 173 HB2 -0.01 -0.00 -0.08 -0.04 1.64 1.51 1p5wA1 LEU 173 HB3 -0.03 0.06 0.12 -0.04 1.64 1.75 1p5wA1 LEU 173 HG -0.14 0.01 -0.41 -0.04 1.64 1.06 1p5wA1 LEU 173 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.71 1p5wA1 LEU 173 HD23 -0.32 -0.01 -0.17 -0.04 0.89 0.35 1p5wA1 MET 174 H -0.09 0.80 0.36 -0.55 8.47 9.00 1p5wA1 MET 174 HA 0.05 0.26 0.84 -0.75 4.52 4.92 1p5wA1 MET 174 HB2 -0.24 0.00 0.06 -0.04 2.15 1.93 1p5wA1 MET 174 HB3 0.21 -0.03 -0.10 -0.04 2.03 2.07 1p5wA1 MET 174 HG2 0.01 -0.01 -0.14 -0.04 2.63 2.45 1p5wA1 MET 174 HG3 -0.09 -0.05 -0.09 -0.04 2.56 2.29 1p5wA1 MET 174 HE3 0.10 -0.00 -0.10 -0.04 2.10 2.06 1p5wA1 VAL 175 H 0.09 0.70 0.37 -0.55 8.24 8.85 1p5wA1 VAL 175 HA 0.05 0.33 1.10 -0.75 4.13 4.86 1p5wA1 VAL 175 HB -0.32 -0.06 0.09 -0.04 2.12 1.79 1p5wA1 VAL 175 HG13 -0.81 -0.01 -0.17 -0.04 0.97 -0.06 1p5wA1 VAL 175 HG23 -0.21 0.03 -0.25 -0.04 0.95 0.48 1p5wA1 ALA 176 H 0.04 0.80 0.31 -0.55 8.40 9.00 1p5wA1 ALA 176 HA 0.01 0.25 0.94 -0.75 4.34 4.78 1p5wA1 ALA 176 HB3 -0.29 -0.02 -0.12 -0.04 1.41 0.95 1p5wA1 LEU 177 H 0.06 0.30 0.12 -0.55 8.37 8.30 1p5wA1 LEU 177 HA -0.04 0.28 1.02 -0.75 4.35 4.86 1p5wA1 LEU 177 HB2 0.20 0.03 -0.06 -0.04 1.64 1.76 1p5wA1 LEU 177 HB3 0.21 -0.00 0.19 -0.04 1.64 1.99 1p5wA1 LEU 177 HG 0.06 -0.11 -0.30 -0.04 1.64 1.25 1p5wA1 LEU 177 HD13 0.05 0.06 -0.24 -0.04 0.93 0.76 1p5wA1 LEU 177 HD23 0.15 0.00 -0.01 -0.04 0.89 0.99 1p5wA1 ASP 178 H -0.03 0.65 0.11 -0.55 8.40 8.58 1p5wA1 ASP 178 HA -0.00 0.09 0.53 -0.75 4.63 4.49 1p5wA1 ASP 178 HB2 0.07 0.05 0.06 -0.04 2.71 2.85 1p5wA1 ASP 178 HB3 0.05 0.09 0.23 -0.04 2.70 3.03 1p5wA1 SER 179 H 0.03 0.61 0.18 -0.55 8.46 8.73 1p5wA1 SER 179 HA 0.03 0.01 0.35 -0.75 4.49 4.13 1p5wA1 SER 179 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 1p5wA1 SER 179 HB3 0.05 0.03 0.10 -0.04 3.93 4.06 1p5wA1 ASN 180 H 0.02 0.07 -0.11 -0.55 8.53 7.95 1p5wA1 ASN 180 HA 0.03 0.13 0.48 -0.75 4.76 4.64 1p5wA1 ASN 180 HB2 0.00 -0.05 0.07 -0.04 2.88 2.86 1p5wA1 ASN 180 HB3 0.01 0.06 -0.05 -0.04 2.79 2.77 1p5wA1 ASN 180 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1p5wA1 ASN 180 HD22 0.01 -0.03 0.07 -0.04 7.74 7.76 1p5wA1 ASN 181 H 0.01 0.13 -0.50 -0.55 8.53 7.63 1p5wA1 ASN 181 HA 0.03 -0.01 0.29 -0.75 4.76 4.31 1p5wA1 ASN 181 HB2 0.03 0.16 -0.38 -0.04 2.88 2.65 1p5wA1 ASN 181 HB3 0.03 0.00 0.28 -0.04 2.79 3.06 1p5wA1 ASN 181 HD21 0.02 0.18 -0.22 -0.04 7.03 6.97 1p5wA1 ASN 181 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.64 1p5wA1 THR 182 H -0.04 -0.09 -0.04 -0.55 8.28 7.56 1p5wA1 THR 182 HA -0.07 0.19 0.51 -0.75 4.39 4.26 1p5wA1 THR 182 HB -0.12 -0.09 -0.01 -0.04 4.32 4.06 1p5wA1 THR 182 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.04 1p5wA1 MET 183 H -0.13 -0.11 -0.02 -0.55 8.47 7.65 1p5wA1 MET 183 HA -0.51 0.06 0.32 -0.75 4.52 3.64 1p5wA1 MET 183 HB2 -0.01 -0.04 -0.06 -0.04 2.15 2.00 1p5wA1 MET 183 HB3 0.11 0.12 -0.05 -0.04 2.03 2.17 1p5wA1 MET 183 HG2 -0.18 -0.12 -0.01 -0.04 2.63 2.28 1p5wA1 MET 183 HG3 -0.61 0.00 -0.09 -0.04 2.56 1.83 1p5wA1 MET 183 HE3 -0.27 0.02 -0.29 -0.04 2.10 1.52 1p5wA1 PRO 184 HA 0.09 0.09 0.46 -0.51 4.44 4.57 1p5wA1 PRO 184 HB2 0.20 0.06 -0.01 -0.04 2.28 2.49 1p5wA1 PRO 184 HB3 0.11 0.05 0.11 -0.04 2.02 2.25 1p5wA1 PRO 184 HG2 0.06 -0.01 0.04 -0.04 2.03 2.07 1p5wA1 PRO 184 HG3 -0.20 0.08 0.06 -0.04 2.03 1.93 1p5wA1 PRO 184 HD2 -0.33 -0.03 0.15 -0.04 3.68 3.43 1p5wA1 PRO 184 HD3 -0.61 0.19 0.13 -0.04 3.65 3.31 1p5wA1 PHE 185 H 0.32 0.12 0.13 -0.55 8.34 8.36 1p5wA1 PHE 185 HA 0.16 0.01 0.45 -0.75 4.62 4.48 1p5wA1 PHE 185 HB2 0.12 0.07 0.12 -0.04 3.15 3.41 1p5wA1 PHE 185 HB3 0.14 0.00 0.14 -0.04 3.06 3.30 1p5wA1 PHE 185 HD2 0.13 0.04 -0.03 -0.04 7.28 7.38 1p5wA1 PHE 185 HE2 0.14 0.05 -0.01 -0.04 7.38 7.53 1p5wA1 PHE 185 HZ 0.15 0.02 -0.06 -0.04 7.32 7.39 1p5wA1 THR 186 H -0.15 0.09 0.04 -0.55 8.28 7.71 1p5wA1 THR 186 HA 0.02 0.24 0.89 -0.75 4.39 4.79 1p5wA1 THR 186 HB 0.15 0.04 0.08 -0.04 4.32 4.56 1p5wA1 THR 186 HG23 0.30 0.08 -0.23 -0.04 1.22 1.33 1p5wA1 PRO 187 HA -0.32 -0.05 0.46 -0.51 4.44 4.02 1p5wA1 PRO 187 HB2 -0.13 -0.03 0.07 -0.04 2.28 2.14 1p5wA1 PRO 187 HB3 -0.28 0.05 0.13 -0.04 2.02 1.87 1p5wA1 PRO 187 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 1p5wA1 PRO 187 HG3 0.09 0.06 0.06 -0.04 2.03 2.20 1p5wA1 PRO 187 HD2 -0.07 0.27 -0.01 -0.04 3.68 3.82 1p5wA1 PRO 187 HD3 -0.93 0.05 -0.10 -0.04 3.65 2.63 1p5wA1 ALA 188 H -0.14 0.08 0.20 -0.55 8.40 8.00 1p5wA1 ALA 188 HA -0.04 0.20 0.36 -0.75 4.34 4.11 1p5wA1 ALA 188 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.23 1p5wA1 ALA 189 H -0.12 0.09 -0.21 -0.55 8.40 7.61 1p5wA1 ALA 189 HA -0.09 -0.01 0.37 -0.75 4.34 3.86 1p5wA1 ALA 189 HB3 -0.06 0.10 0.08 -0.04 1.41 1.49 1p5wA1 MET 190 H -0.04 0.23 -0.38 -0.55 8.47 7.73 1p5wA1 MET 190 HA -0.02 0.07 0.38 -0.75 4.52 4.20 1p5wA1 MET 190 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 1p5wA1 MET 190 HB3 -0.01 0.12 0.02 -0.04 2.03 2.12 1p5wA1 MET 190 HG2 -0.01 0.04 -0.04 -0.04 2.63 2.58 1p5wA1 MET 190 HG3 -0.00 -0.02 0.08 -0.04 2.56 2.57 1p5wA1 MET 190 HE3 0.05 0.00 -0.06 -0.04 2.10 2.06 1p5wA1 ARG 191 H -0.04 0.39 -0.43 -0.55 8.46 7.82 1p5wA1 ARG 191 HA -0.03 0.21 0.87 -0.75 4.34 4.64 1p5wA1 ARG 191 HB2 -0.03 0.00 0.02 -0.04 1.90 1.85 1p5wA1 ARG 191 HB3 -0.03 -0.01 0.11 -0.04 1.80 1.84 1p5wA1 ARG 191 HG2 -0.02 0.01 -0.59 -0.04 1.67 1.02 1p5wA1 ARG 191 HG3 -0.02 0.00 -0.12 -0.04 1.67 1.49 1p5wA1 ARG 191 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.05 1p5wA1 ARG 191 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1p5wA1 SER 192 H -0.06 0.47 -0.16 -0.55 8.46 8.16 1p5wA1 SER 192 HA -0.27 -0.01 0.38 -0.75 4.49 3.84 1p5wA1 SER 192 HB2 -0.01 0.16 0.09 -0.04 3.95 4.15 1p5wA1 SER 192 HB3 -0.04 0.09 0.10 -0.04 3.93 4.04 1p5wA1 GLU 193 H -0.13 0.30 -0.23 -0.55 8.60 8.00 1p5wA1 GLU 193 HA -0.01 0.22 0.84 -0.75 4.29 4.59 1p5wA1 GLU 193 HB2 -0.03 -0.03 0.00 -0.04 2.09 1.99 1p5wA1 GLU 193 HB3 -0.01 -0.06 0.20 -0.04 1.99 2.08 1p5wA1 GLU 193 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1p5wA1 GLU 193 HG3 -0.03 0.33 -0.37 -0.04 2.34 2.23 1p5wA1 THR 194 H -0.19 0.06 -0.25 -0.55 8.28 7.36 1p5wA1 THR 194 HA -0.07 0.05 0.61 -0.75 4.39 4.23 1p5wA1 THR 194 HB -0.04 -0.09 0.01 -0.04 4.32 4.16 1p5wA1 THR 194 HG23 -0.10 -0.04 -0.27 -0.04 1.22 0.77 1p5wA1 LEU 195 H -0.12 0.12 0.17 -0.55 8.37 8.00 1p5wA1 LEU 195 HA -0.15 0.12 0.54 -0.75 4.35 4.12 1p5wA1 LEU 195 HB2 -0.33 0.00 0.01 -0.04 1.64 1.28 1p5wA1 LEU 195 HB3 -0.29 -0.01 0.03 -0.04 1.64 1.33 1p5wA1 LEU 195 HG -0.43 0.17 -0.12 -0.04 1.64 1.22 1p5wA1 LEU 195 HD13 -1.34 -0.02 -0.19 -0.04 0.93 -0.66 1p5wA1 LEU 195 HD23 -0.30 0.01 -0.17 -0.04 0.89 0.39 1p5wA1 GLY 196 H -0.16 0.02 0.11 -0.55 8.43 7.86 1p5wA1 GLY 196 HA2 -0.41 0.11 0.38 -0.51 4.01 3.58 1p5wA1 GLY 196 HA3 -0.16 0.06 0.35 -0.51 4.01 3.75 1p5wA1 PHE 197 H -0.22 0.46 0.25 -0.55 8.34 8.28 1p5wA1 PHE 197 HA -0.24 0.29 0.59 -0.75 4.62 4.51 1p5wA1 PHE 197 HB2 -0.60 -0.05 0.02 -0.04 3.15 2.49 1p5wA1 PHE 197 HB3 -0.43 -0.00 0.09 -0.04 3.06 2.67 1p5wA1 PHE 197 HD2 -0.21 0.06 -0.56 -0.04 7.28 6.52 1p5wA1 PHE 197 HE2 -0.13 -0.02 -0.29 -0.04 7.38 6.91 1p5wA1 PHE 197 HZ -0.11 0.01 -0.10 -0.04 7.32 7.08 1p5wA1 TYR 198 H -0.03 0.12 -0.14 -0.55 8.29 7.69 1p5wA1 TYR 198 HA -0.40 0.26 0.98 -0.75 4.56 4.64 1p5wA1 TYR 198 HB2 -0.68 -0.01 0.02 -0.04 3.06 2.35 1p5wA1 TYR 198 HB3 -1.59 -0.05 0.02 -0.04 2.98 1.31 1p5wA1 TYR 198 HD2 -0.29 0.00 -0.01 -0.04 7.15 6.81 1p5wA1 TYR 198 HE2 -0.03 0.06 -0.13 -0.04 6.85 6.72 1p5wA1 PRO 199 HA 0.17 0.23 0.53 -0.51 4.44 4.85 1p5wA1 PRO 199 HB2 0.54 -0.04 0.02 -0.04 2.28 2.76 1p5wA1 PRO 199 HB3 0.23 0.09 0.14 -0.04 2.02 2.44 1p5wA1 PRO 199 HG2 0.82 -0.06 0.07 -0.04 2.03 2.83 1p5wA1 PRO 199 HG3 0.43 0.05 0.09 -0.04 2.03 2.56 1p5wA1 PRO 199 HD2 -0.37 0.04 0.25 -0.04 3.68 3.56 1p5wA1 PRO 199 HD3 0.03 0.29 0.11 -0.04 3.65 4.03 1p5wA1 TRP 200 H -0.33 0.09 -0.25 -0.55 7.97 6.94 1p5wA1 TRP 200 HA 0.14 0.21 0.80 -0.75 4.62 5.01 1p5wA1 TRP 200 HB2 0.06 0.00 0.17 -0.04 3.23 3.41 1p5wA1 TRP 200 HB3 0.11 -0.03 0.01 -0.04 3.23 3.28 1p5wA1 TRP 200 HD1 0.01 0.01 -0.03 -0.04 7.22 7.17 1p5wA1 TRP 200 HE1 -0.02 0.03 -0.06 -0.04 10.20 10.11 1p5wA1 TRP 200 HE3 0.19 -0.03 0.00 -0.04 7.59 7.71 1p5wA1 TRP 200 HZ2 0.15 0.00 -0.04 -0.04 7.44 7.51 1p5wA1 TRP 200 HZ3 0.19 0.01 0.04 -0.04 7.13 7.33 1p5wA1 TRP 200 HH2 0.23 0.01 0.01 -0.04 7.19 7.39 1p5wA1 LYS 201 H -0.07 0.38 -0.57 -0.55 8.42 7.61 1p5wA1 LYS 201 HA -0.04 0.17 0.89 -0.75 4.32 4.59 1p5wA1 LYS 201 HB2 -0.31 -0.06 -0.13 -0.04 1.87 1.33 1p5wA1 LYS 201 HB3 -0.19 0.01 0.09 -0.04 1.79 1.67 1p5wA1 LYS 201 HG2 -0.12 0.23 -0.15 -0.04 1.46 1.37 1p5wA1 LYS 201 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.31 1p5wA1 LYS 201 HD2 -0.31 -0.05 -0.02 -0.04 1.69 1.27 1p5wA1 LYS 201 HD3 -0.15 -0.05 0.00 -0.04 1.68 1.45 1p5wA1 LYS 201 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.82 1p5wA1 LYS 201 HE3 -0.12 -0.00 -0.01 -0.04 2.99 2.81 1p5wA1 PRO 202 HA -0.15 0.04 0.54 -0.51 4.44 4.36 1p5wA1 PRO 202 HB2 -0.14 -0.02 0.03 -0.04 2.28 2.11 1p5wA1 PRO 202 HB3 -0.18 0.05 0.08 -0.04 2.02 1.93 1p5wA1 PRO 202 HG2 -0.11 -0.00 0.05 -0.04 2.03 1.93 1p5wA1 PRO 202 HG3 -0.14 -0.00 0.06 -0.04 2.03 1.91 1p5wA1 PRO 202 HD2 -0.07 0.08 0.18 -0.04 3.68 3.83 1p5wA1 PRO 202 HD3 -0.02 0.17 0.11 -0.04 3.65 3.87 1p5wA1 THR 203 H -0.17 0.67 0.46 -0.55 8.28 8.69 1p5wA1 THR 203 HA -0.13 0.20 0.96 -0.75 4.39 4.66 1p5wA1 THR 203 HB -0.14 0.11 0.06 -0.04 4.32 4.31 1p5wA1 THR 203 HG23 -0.17 -0.01 -0.12 -0.04 1.22 0.88 1p5wA1 ILE 204 H -0.12 0.29 0.25 -0.55 8.25 8.13 1p5wA1 ILE 204 HA -0.11 0.09 0.91 -0.75 4.18 4.32 1p5wA1 ILE 204 HB -0.02 0.14 0.16 -0.04 1.89 2.13 1p5wA1 ILE 204 HG12 -0.07 -0.14 0.05 -0.04 1.49 1.30 1p5wA1 ILE 204 HG13 -0.04 0.10 -0.16 -0.04 1.21 1.07 1p5wA1 ILE 204 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 1p5wA1 ILE 204 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1p5wA1 PRO 205 HA -0.04 0.11 0.60 -0.51 4.44 4.60 1p5wA1 PRO 205 HB2 0.07 0.00 -0.26 -0.04 2.28 2.05 1p5wA1 PRO 205 HB3 0.05 -0.07 -0.14 -0.04 2.02 1.82 1p5wA1 PRO 205 HG2 0.05 0.02 -0.10 -0.04 2.03 1.96 1p5wA1 PRO 205 HG3 0.11 -0.02 -0.12 -0.04 2.03 1.96 1p5wA1 PRO 205 HD2 -0.04 0.31 0.30 -0.04 3.68 4.22 1p5wA1 PRO 205 HD3 -0.08 0.04 0.05 -0.04 3.65 3.61 1p5wA1 THR 206 H 0.04 0.44 0.35 -0.55 8.28 8.57 1p5wA1 THR 206 HA 0.04 0.29 1.16 -0.75 4.39 5.13 1p5wA1 THR 206 HB 0.06 0.07 0.05 -0.04 4.32 4.46 1p5wA1 THR 206 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1p5wA1 PRO 207 HA 0.15 0.07 0.49 -0.51 4.44 4.64 1p5wA1 PRO 207 HB2 0.04 -0.01 0.12 -0.04 2.28 2.39 1p5wA1 PRO 207 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 1p5wA1 PRO 207 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1p5wA1 PRO 207 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 1p5wA1 PRO 207 HD2 0.04 0.10 0.22 -0.04 3.68 3.99 1p5wA1 PRO 207 HD3 0.04 0.21 0.29 -0.04 3.65 4.15 1p5wA1 TRP 208 H 0.42 0.64 0.53 -0.55 7.97 9.02 1p5wA1 TRP 208 HA 0.12 0.09 0.60 -0.75 4.62 4.68 1p5wA1 TRP 208 HB2 0.33 -0.06 -0.12 -0.04 3.23 3.34 1p5wA1 TRP 208 HB3 0.22 -0.05 -0.03 -0.04 3.23 3.32 1p5wA1 TRP 208 HD1 0.18 0.06 0.05 -0.04 7.22 7.46 1p5wA1 TRP 208 HE1 0.19 0.04 -0.05 -0.04 10.20 10.35 1p5wA1 TRP 208 HE3 -0.04 -0.06 -0.14 -0.04 7.59 7.31 1p5wA1 TRP 208 HZ2 0.03 0.20 -0.10 -0.04 7.44 7.53 1p5wA1 TRP 208 HZ3 -0.12 -0.12 -0.15 -0.04 7.13 6.71 1p5wA1 TRP 208 HH2 -0.32 -0.06 -0.11 -0.04 7.19 6.66 1p5wA1 ARG 209 H -0.56 0.34 0.27 -0.55 8.46 7.95 1p5wA1 ARG 209 HA -0.56 0.08 0.74 -0.75 4.34 3.86 1p5wA1 ARG 209 HB2 -0.28 0.05 0.07 -0.04 1.90 1.70 1p5wA1 ARG 209 HB3 -0.17 0.06 -0.14 -0.04 1.80 1.50 1p5wA1 ARG 209 HG2 -0.25 -0.03 -0.18 -0.04 1.67 1.17 1p5wA1 ARG 209 HG3 -0.16 -0.03 -0.13 -0.04 1.67 1.31 1p5wA1 ARG 209 HD2 -0.05 0.07 -0.13 -0.04 3.22 3.07 1p5wA1 ARG 209 HD3 -0.05 -0.07 0.09 -0.04 3.22 3.14 1p5wA1 TYR 210 H -0.74 0.43 0.34 -0.55 8.29 7.77 1p5wA1 TYR 210 HA -0.30 0.19 0.84 -0.75 4.56 4.53 1p5wA1 TYR 210 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 1p5wA1 TYR 210 HB3 -0.41 0.05 -0.16 -0.04 2.98 2.42 1p5wA1 TYR 210 HD2 -0.73 0.13 -0.18 -0.04 7.15 6.34 1p5wA1 TYR 210 HE2 0.15 0.07 0.02 -0.04 6.85 7.05 1p5wA1 TYR 211 H 0.18 0.14 0.16 -0.55 8.29 8.22 1p5wA1 TYR 211 HA 0.22 0.19 0.65 -0.75 4.56 4.86 1p5wA1 TYR 211 HB2 0.23 -0.04 0.15 -0.04 3.06 3.35 1p5wA1 TYR 211 HB3 0.39 0.03 -0.03 -0.04 2.98 3.33 1p5wA1 TYR 211 HD2 0.22 0.08 0.08 -0.04 7.15 7.49 1p5wA1 TYR 211 HE2 -0.14 0.02 -0.03 -0.04 6.85 6.66 1p5wA1 PHE 212 H 0.53 0.57 0.15 -0.55 8.34 9.04 1p5wA1 PHE 212 HA 0.27 0.12 0.79 -0.75 4.62 5.04 1p5wA1 PHE 212 HB2 0.05 -0.04 -0.14 -0.04 3.15 2.98 1p5wA1 PHE 212 HB3 0.14 -0.05 -0.18 -0.04 3.06 2.93 1p5wA1 PHE 212 HD2 0.17 0.08 -0.15 -0.04 7.28 7.34 1p5wA1 PHE 212 HE2 0.08 -0.04 -0.14 -0.04 7.38 7.24 1p5wA1 PHE 212 HZ 0.02 -0.03 -0.09 -0.04 7.32 7.19 1p5wA1 GLN 213 H -0.30 0.12 0.11 -0.55 8.47 7.85 1p5wA1 GLN 213 HA 0.05 0.05 0.33 -0.75 4.36 4.04 1p5wA1 GLN 213 HB2 -0.16 0.16 0.13 -0.04 2.15 2.24 1p5wA1 GLN 213 HB3 -0.24 -0.08 -0.06 -0.04 2.02 1.59 1p5wA1 GLN 213 HG2 -0.19 0.03 0.04 -0.04 2.40 2.24 1p5wA1 GLN 213 HG3 -0.14 -0.01 -0.01 -0.04 2.39 2.19 1p5wA1 GLN 213 HE21 -0.18 -0.06 -0.49 -0.04 6.97 6.20 1p5wA1 GLN 213 HE22 -0.29 0.07 -0.11 -0.04 7.69 7.33 1p5wA1 TRP 214 H -0.29 0.28 0.23 -0.55 7.97 7.64 1p5wA1 TRP 214 HA 0.04 0.14 0.72 -0.75 4.62 4.77 1p5wA1 TRP 214 HB2 0.31 0.00 0.09 -0.04 3.23 3.59 1p5wA1 TRP 214 HB3 0.28 0.09 -0.25 -0.04 3.23 3.30 1p5wA1 TRP 214 HD1 0.22 0.10 -0.44 -0.04 7.22 7.06 1p5wA1 TRP 214 HE1 0.16 0.15 -0.14 -0.04 10.20 10.32 1p5wA1 TRP 214 HE3 0.19 0.46 0.11 -0.04 7.59 8.31 1p5wA1 TRP 214 HZ2 0.07 0.24 0.12 -0.04 7.44 7.83 1p5wA1 TRP 214 HZ3 0.10 0.00 0.05 -0.04 7.13 7.24 1p5wA1 TRP 214 HH2 -0.19 0.03 0.05 -0.04 7.19 7.03 1p5wA1 ASP 215 H 0.01 0.55 0.28 -0.55 8.40 8.69 1p5wA1 ASP 215 HA -0.20 0.37 0.93 -0.75 4.63 4.98 1p5wA1 ASP 215 HB2 0.01 -0.14 -0.03 -0.04 2.71 2.51 1p5wA1 ASP 215 HB3 -0.03 0.04 0.04 -0.04 2.70 2.70 1p5wA1 ARG 216 H 0.08 0.56 0.28 -0.55 8.46 8.83 1p5wA1 ARG 216 HA 0.19 -0.10 0.79 -0.75 4.34 4.46 1p5wA1 ARG 216 HB2 0.46 -0.07 0.09 -0.04 1.90 2.33 1p5wA1 ARG 216 HB3 0.63 0.03 -0.48 -0.04 1.80 1.93 1p5wA1 ARG 216 HG2 0.47 0.13 -0.21 -0.04 1.67 2.03 1p5wA1 ARG 216 HG3 0.26 -0.08 -0.55 -0.04 1.67 1.26 1p5wA1 ARG 216 HD2 0.14 0.10 -0.49 -0.04 3.22 2.93 1p5wA1 ARG 216 HD3 0.20 -0.09 -0.22 -0.04 3.22 3.08 1p5wA1 THR 217 H 0.03 0.62 0.33 -0.55 8.28 8.72 1p5wA1 THR 217 HA 0.12 0.23 0.95 -0.75 4.39 4.93 1p5wA1 THR 217 HB 0.13 -0.10 0.02 -0.04 4.32 4.33 1p5wA1 THR 217 HG23 0.08 0.02 -0.13 -0.04 1.22 1.15 1p5wA1 LEU 218 H 0.06 0.25 0.01 -0.55 8.37 8.15 1p5wA1 LEU 218 HA 0.03 0.17 0.71 -0.75 4.35 4.50 1p5wA1 LEU 218 HB2 0.06 0.04 -0.05 -0.04 1.64 1.65 1p5wA1 LEU 218 HB3 0.06 -0.02 0.00 -0.04 1.64 1.64 1p5wA1 LEU 218 HG 0.01 -0.05 -0.33 -0.04 1.64 1.22 1p5wA1 LEU 218 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1p5wA1 LEU 218 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 1p5wA1 ILE 219 H 0.01 0.69 0.18 -0.55 8.25 8.58 1p5wA1 ILE 219 HA 0.01 0.13 0.77 -0.75 4.18 4.33 1p5wA1 ILE 219 HB -0.00 -0.05 0.11 -0.04 1.89 1.90 1p5wA1 ILE 219 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 1p5wA1 ILE 219 HG13 0.01 -0.10 0.06 -0.04 1.21 1.14 1p5wA1 ILE 219 HG23 -0.00 0.07 -0.03 -0.04 0.93 0.92 1p5wA1 ILE 219 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1p5wA1 PRO 220 HA -0.04 -0.03 0.45 -0.51 4.44 4.32 1p5wA1 PRO 220 HB2 -0.02 0.03 0.01 -0.04 2.28 2.27 1p5wA1 PRO 220 HB3 -0.04 0.03 0.10 -0.04 2.02 2.08 1p5wA1 PRO 220 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 1p5wA1 PRO 220 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1p5wA1 PRO 220 HD2 0.00 0.03 0.27 -0.04 3.68 3.94 1p5wA1 PRO 220 HD3 -0.00 0.23 0.24 -0.04 3.65 4.07 1p5wA1 SER 221 H -0.03 0.21 0.25 -0.55 8.46 8.34 1p5wA1 SER 221 HA -0.07 0.12 0.57 -0.75 4.49 4.35 1p5wA1 SER 221 HB2 -0.14 0.03 0.14 -0.04 3.95 3.94 1p5wA1 SER 221 HB3 -0.08 0.17 -0.10 -0.04 3.93 3.88 1p5wA1 HIS 222 H -0.41 0.25 0.20 -0.55 8.41 7.91 1p5wA1 HIS 222 HA -0.02 0.19 0.73 -0.75 4.63 4.78 1p5wA1 HIS 222 HB2 -0.01 -0.02 0.12 -0.04 3.26 3.31 1p5wA1 HIS 222 HB3 -0.02 0.09 -0.11 -0.04 3.20 3.12 1p5wA1 HIS 222 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.88 1p5wA1 HIS 222 HE1 -0.00 0.10 -0.26 -0.04 7.75 7.54 1p5wA1 THR 223 H 0.13 0.14 0.13 -0.55 8.28 8.13 1p5wA1 THR 223 HA 0.03 0.31 0.45 -0.75 4.39 4.43 1p5wA1 THR 223 HB 0.09 -0.12 0.15 -0.04 4.32 4.41 1p5wA1 THR 223 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1p5wA1 GLY 224 H 0.50 -0.01 -0.25 -0.55 8.43 8.12 1p5wA1 GLY 224 HA2 0.05 0.18 0.58 -0.51 4.01 4.31 1p5wA1 GLY 224 HA3 0.17 -0.06 0.30 -0.51 4.01 3.91 1p5wA1 THR 225 H -0.30 0.72 -0.19 -0.55 8.28 7.95 1p5wA1 THR 225 HA -0.26 -0.04 0.51 -0.75 4.39 3.85 1p5wA1 THR 225 HB -0.23 0.09 0.15 -0.04 4.32 4.29 1p5wA1 THR 225 HG23 -0.13 0.04 -0.08 -0.04 1.22 1.01 1p5wA1 SER 226 H -0.06 0.04 0.22 -0.55 8.46 8.12 1p5wA1 SER 226 HA -0.03 0.13 0.64 -0.75 4.49 4.48 1p5wA1 SER 226 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 1p5wA1 SER 226 HB3 -0.01 0.04 0.11 -0.04 3.93 4.04 1p5wA1 GLY 227 H -0.02 0.07 0.15 -0.55 8.43 8.09 1p5wA1 GLY 227 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.78 1p5wA1 GLY 227 HA3 -0.02 0.10 0.53 -0.51 4.01 4.11 1p5wA1 THR 228 H -0.01 0.11 0.09 -0.55 8.28 7.91 1p5wA1 THR 228 HA -0.02 0.29 0.87 -0.75 4.39 4.77 1p5wA1 THR 228 HB -0.01 -0.08 0.13 -0.04 4.32 4.31 1p5wA1 THR 228 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1p5wA1 PRO 229 HA -0.01 -0.02 0.49 -0.51 4.44 4.39 1p5wA1 PRO 229 HB2 -0.02 0.16 -0.05 -0.04 2.28 2.33 1p5wA1 PRO 229 HB3 -0.04 0.02 -0.02 -0.04 2.02 1.95 1p5wA1 PRO 229 HG2 -0.02 0.02 0.04 -0.04 2.03 2.02 1p5wA1 PRO 229 HG3 -0.04 -0.02 -0.01 -0.04 2.03 1.91 1p5wA1 PRO 229 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 1p5wA1 PRO 229 HD3 -0.04 0.27 -0.05 -0.04 3.65 3.78 1p5wA1 THR 230 H -0.00 0.08 0.15 -0.55 8.28 7.96 1p5wA1 THR 230 HA 0.00 0.03 0.33 -0.75 4.39 3.99 1p5wA1 THR 230 HB 0.02 -0.02 -0.08 -0.04 4.32 4.20 1p5wA1 THR 230 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1p5wA1 ASN 231 H -0.01 0.13 0.01 -0.55 8.53 8.12 1p5wA1 ASN 231 HA 0.01 0.19 0.76 -0.75 4.76 4.97 1p5wA1 ASN 231 HB2 -0.00 0.12 -0.13 -0.04 2.88 2.83 1p5wA1 ASN 231 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.85 1p5wA1 ASN 231 HD21 -0.00 -0.11 -0.08 -0.04 7.03 6.80 1p5wA1 ASN 231 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.65 1p5wA1 ILE 232 H -0.04 0.36 0.15 -0.55 8.25 8.18 1p5wA1 ILE 232 HA -0.01 0.21 1.00 -0.75 4.18 4.61 1p5wA1 ILE 232 HB -0.13 0.05 -0.04 -0.04 1.89 1.73 1p5wA1 ILE 232 HG12 -0.17 -0.05 -0.02 -0.04 1.49 1.20 1p5wA1 ILE 232 HG13 -0.80 -0.05 -0.28 -0.04 1.21 0.05 1p5wA1 ILE 232 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.58 1p5wA1 ILE 232 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.69 1p5wA1 TYR 233 H 0.08 0.20 0.12 -0.55 8.29 8.14 1p5wA1 TYR 233 HA 0.05 0.16 0.83 -0.75 4.56 4.85 1p5wA1 TYR 233 HB2 -0.00 0.01 0.05 -0.04 3.06 3.08 1p5wA1 TYR 233 HB3 -0.02 -0.03 0.19 -0.04 2.98 3.08 1p5wA1 TYR 233 HD2 0.07 0.02 -0.04 -0.04 7.15 7.16 1p5wA1 TYR 233 HE2 0.05 0.01 -0.09 -0.04 6.85 6.78 1p5wA1 HIS 234 H -0.14 0.28 0.08 -0.55 8.41 8.08 1p5wA1 HIS 234 HA -0.08 0.05 0.38 -0.75 4.63 4.23 1p5wA1 HIS 234 HB2 -0.11 0.01 -0.11 -0.04 3.26 3.02 1p5wA1 HIS 234 HB3 -0.08 -0.02 -0.11 -0.04 3.20 2.95 1p5wA1 HIS 234 HD2 -0.00 -0.02 -0.25 -0.04 6.97 6.65 1p5wA1 HIS 234 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.61 1p5wA1 GLY 235 H -0.59 0.34 0.06 -0.55 8.43 7.69 1p5wA1 GLY 235 HA2 -0.33 0.05 0.24 -0.51 4.01 3.46 1p5wA1 GLY 235 HA3 -0.09 0.19 0.94 -0.51 4.01 4.54 1p5wA1 THR 236 H 0.04 0.23 0.13 -0.55 8.28 8.13 1p5wA1 THR 236 HA 0.06 0.14 0.94 -0.75 4.39 4.77 1p5wA1 THR 236 HB 0.14 -0.04 -0.04 -0.04 4.32 4.33 1p5wA1 THR 236 HG23 0.06 0.06 -0.27 -0.04 1.22 1.03 1p5wA1 ASP 237 H -0.04 0.19 -0.05 -0.55 8.40 7.95 1p5wA1 ASP 237 HA -0.03 0.19 0.65 -0.75 4.63 4.69 1p5wA1 ASP 237 HB2 -0.07 0.05 0.01 -0.04 2.71 2.67 1p5wA1 ASP 237 HB3 -0.07 -0.01 0.09 -0.04 2.70 2.66 1p5wA1 PRO 238 HA 0.00 0.07 0.37 -0.51 4.44 4.38 1p5wA1 PRO 238 HB2 0.00 0.06 0.00 -0.04 2.28 2.30 1p5wA1 PRO 238 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1p5wA1 PRO 238 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 1p5wA1 PRO 238 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1p5wA1 PRO 238 HD2 -0.01 0.06 0.29 -0.04 3.68 3.97 1p5wA1 PRO 238 HD3 0.01 0.27 0.23 -0.04 3.65 4.11 1p5wA1 ASP 239 H -0.03 0.07 -0.37 -0.55 8.40 7.52 1p5wA1 ASP 239 HA -0.02 0.11 0.35 -0.75 4.63 4.30 1p5wA1 ASP 239 HB2 -0.04 -0.01 -0.04 -0.04 2.71 2.58 1p5wA1 ASP 239 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 1p5wA1 ASP 240 H -0.06 0.58 -0.50 -0.55 8.40 7.87 1p5wA1 ASP 240 HA -0.07 0.23 0.87 -0.75 4.63 4.91 1p5wA1 ASP 240 HB2 -0.11 -0.02 0.02 -0.04 2.71 2.55 1p5wA1 ASP 240 HB3 -0.10 -0.01 0.14 -0.04 2.70 2.69 1p5wA1 VAL 241 H -0.07 0.46 -0.13 -0.55 8.24 7.94 1p5wA1 VAL 241 HA -0.34 -0.01 0.50 -0.75 4.13 3.52 1p5wA1 VAL 241 HB -0.00 0.10 0.17 -0.04 2.12 2.34 1p5wA1 VAL 241 HG13 0.14 -0.03 -0.18 -0.04 0.97 0.85 1p5wA1 VAL 241 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.82 1p5wA1 GLN 242 H -0.21 0.15 0.14 -0.55 8.47 7.99 1p5wA1 GLN 242 HA -0.13 0.16 0.81 -0.75 4.36 4.44 1p5wA1 GLN 242 HB2 -0.04 0.01 0.15 -0.04 2.15 2.24 1p5wA1 GLN 242 HB3 -0.38 -0.01 0.01 -0.04 2.02 1.59 1p5wA1 GLN 242 HG2 -0.16 0.01 -0.05 -0.04 2.40 2.16 1p5wA1 GLN 242 HG3 -0.08 0.05 -0.44 -0.04 2.39 1.88 1p5wA1 GLN 242 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.99 1p5wA1 GLN 242 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 1p5wA1 PHE 243 H 0.11 0.21 -0.03 -0.55 8.34 8.08 1p5wA1 PHE 243 HA 0.27 0.14 0.80 -0.75 4.62 5.08 1p5wA1 PHE 243 HB2 0.22 -0.02 -0.03 -0.04 3.15 3.29 1p5wA1 PHE 243 HB3 0.05 -0.01 0.11 -0.04 3.06 3.17 1p5wA1 PHE 243 HD2 0.07 0.00 -0.04 -0.04 7.28 7.28 1p5wA1 PHE 243 HE2 -0.11 -0.01 -0.09 -0.04 7.38 7.13 1p5wA1 PHE 243 HZ -0.20 -0.04 -0.08 -0.04 7.32 6.96 1p5wA1 TYR 244 H 0.39 0.22 0.09 -0.55 8.29 8.45 1p5wA1 TYR 244 HA -0.23 0.15 0.67 -0.75 4.56 4.40 1p5wA1 TYR 244 HB2 -0.30 0.01 0.00 -0.04 3.06 2.73 1p5wA1 TYR 244 HB3 -0.12 -0.03 -0.14 -0.04 2.98 2.64 1p5wA1 TYR 244 HD2 -0.21 -0.01 -0.07 -0.04 7.15 6.82 1p5wA1 TYR 244 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.73 1p5wA1 THR 245 H -0.14 0.28 0.08 -0.55 8.28 7.95 1p5wA1 THR 245 HA -0.28 0.23 0.79 -0.75 4.39 4.38 1p5wA1 THR 245 HB -0.26 -0.03 0.04 -0.04 4.32 4.03 1p5wA1 THR 245 HG23 -1.01 0.05 -0.25 -0.04 1.22 -0.02 1p5wA1 ILE 246 H 0.11 0.22 0.06 -0.55 8.25 8.09 1p5wA1 ILE 246 HA -0.36 0.07 0.34 -0.75 4.18 3.48 1p5wA1 ILE 246 HB -0.83 -0.02 0.07 -0.04 1.89 1.06 1p5wA1 ILE 246 HG12 -0.51 -0.01 0.00 -0.04 1.49 0.93 1p5wA1 ILE 246 HG13 -1.99 0.07 -0.06 -0.04 1.21 -0.82 1p5wA1 ILE 246 HG23 -1.30 0.03 -0.22 -0.04 0.93 -0.61 1p5wA1 ILE 246 HD13 -1.23 0.01 -0.11 -0.04 0.88 -0.50 1p5wA1 GLU 247 H 0.16 0.07 -0.14 -0.55 8.60 8.15 1p5wA1 GLU 247 HA 0.07 0.13 0.28 -0.75 4.29 4.02 1p5wA1 GLU 247 HB2 0.15 -0.06 0.01 -0.04 2.09 2.15 1p5wA1 GLU 247 HB3 0.12 0.06 -0.05 -0.04 1.99 2.08 1p5wA1 GLU 247 HG2 0.25 0.05 -0.00 -0.04 2.34 2.59 1p5wA1 GLU 247 HG3 0.31 0.04 0.00 -0.04 2.34 2.65 1p5wA1 ASN 248 H -0.04 0.04 -0.37 -0.55 8.53 7.62 1p5wA1 ASN 248 HA -0.01 0.17 0.62 -0.75 4.76 4.79 1p5wA1 ASN 248 HB2 -0.08 -0.02 0.03 -0.04 2.88 2.76 1p5wA1 ASN 248 HB3 -0.04 0.02 0.11 -0.04 2.79 2.85 1p5wA1 ASN 248 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1p5wA1 ASN 248 HD22 -0.08 -0.09 -0.05 -0.04 7.74 7.49 1p5wA1 SER 249 H -0.07 0.39 -0.25 -0.55 8.46 7.99 1p5wA1 SER 249 HA -0.02 0.24 1.08 -0.75 4.49 5.04 1p5wA1 SER 249 HB2 -0.08 0.01 -0.02 -0.04 3.95 3.82 1p5wA1 SER 249 HB3 -0.04 -0.09 0.03 -0.04 3.93 3.79 1p5wA1 VAL 250 H -0.09 0.54 0.13 -0.55 8.24 8.28 1p5wA1 VAL 250 HA -0.04 0.20 0.97 -0.75 4.13 4.51 1p5wA1 VAL 250 HB -0.19 -0.01 -0.07 -0.04 2.12 1.81 1p5wA1 VAL 250 HG13 -0.03 0.06 -0.22 -0.04 0.97 0.74 1p5wA1 VAL 250 HG23 -0.11 -0.04 -0.23 -0.04 0.95 0.53 1p5wA1 PRO 251 HA -0.04 0.08 0.57 -0.51 4.44 4.54 1p5wA1 PRO 251 HB2 -0.05 -0.01 0.08 -0.04 2.28 2.26 1p5wA1 PRO 251 HB3 -0.07 0.04 0.07 -0.04 2.02 2.01 1p5wA1 PRO 251 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1p5wA1 PRO 251 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1p5wA1 PRO 251 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 1p5wA1 PRO 251 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 1p5wA1 VAL 252 H -0.03 0.15 0.18 -0.55 8.24 7.99 1p5wA1 VAL 252 HA 0.05 0.24 0.94 -0.75 4.13 4.60 1p5wA1 VAL 252 HB 0.11 -0.04 0.07 -0.04 2.12 2.22 1p5wA1 VAL 252 HG13 0.30 -0.01 -0.31 -0.04 0.97 0.91 1p5wA1 VAL 252 HG23 0.11 0.03 -0.21 -0.04 0.95 0.84 1p5wA1 HIS 253 H 0.18 0.81 0.38 -0.55 8.41 9.23 1p5wA1 HIS 253 HA 0.06 0.10 0.81 -0.75 4.63 4.85 1p5wA1 HIS 253 HB2 -0.01 0.01 0.15 -0.04 3.26 3.37 1p5wA1 HIS 253 HB3 0.09 0.04 -0.04 -0.04 3.20 3.25 1p5wA1 HIS 253 HD2 0.12 0.01 0.02 -0.04 6.97 7.07 1p5wA1 HIS 253 HE1 0.18 -0.01 -0.00 -0.04 7.75 7.87 1p5wA1 LEU 254 H 0.10 0.17 0.16 -0.55 8.37 8.25 1p5wA1 LEU 254 HA 0.05 0.16 0.75 -0.75 4.35 4.56 1p5wA1 LEU 254 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 1p5wA1 LEU 254 HB3 0.03 0.01 -0.06 -0.04 1.64 1.57 1p5wA1 LEU 254 HG 0.04 0.03 -0.04 -0.04 1.64 1.62 1p5wA1 LEU 254 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1p5wA1 LEU 254 HD23 0.04 0.01 -0.23 -0.04 0.89 0.67 1p5wA1 LEU 255 H 0.03 0.71 0.23 -0.55 8.37 8.79 1p5wA1 LEU 255 HA 0.06 0.14 1.01 -0.75 4.35 4.81 1p5wA1 LEU 255 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 1p5wA1 LEU 255 HB3 0.05 0.11 -0.09 -0.04 1.64 1.67 1p5wA1 LEU 255 HG 0.01 0.05 -0.16 -0.04 1.64 1.50 1p5wA1 LEU 255 HD13 0.04 -0.01 -0.26 -0.04 0.93 0.65 1p5wA1 LEU 255 HD23 0.12 -0.00 -0.31 -0.04 0.89 0.66 1p5wA1 ARG 256 H 0.04 0.09 0.10 -0.55 8.46 8.14 1p5wA1 ARG 256 HA 0.02 0.35 0.79 -0.75 4.34 4.75 1p5wA1 ARG 256 HB2 0.03 -0.08 0.05 -0.04 1.90 1.85 1p5wA1 ARG 256 HB3 0.02 0.03 0.21 -0.04 1.80 2.02 1p5wA1 ARG 256 HG2 0.01 0.25 -0.21 -0.04 1.67 1.68 1p5wA1 ARG 256 HG3 0.02 -0.09 -0.20 -0.04 1.67 1.36 1p5wA1 ARG 256 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.12 1p5wA1 ARG 256 HD3 0.02 0.03 0.05 -0.04 3.22 3.28 1p5wA1 THR 257 H 0.03 0.27 0.17 -0.55 8.28 8.21 1p5wA1 THR 257 HA 0.06 0.19 0.28 -0.75 4.39 4.16 1p5wA1 THR 257 HB 0.03 -0.13 0.23 -0.04 4.32 4.42 1p5wA1 THR 257 HG23 0.05 0.06 -0.03 -0.04 1.22 1.27 1p5wA1 GLY 258 H 0.04 -0.03 -0.13 -0.55 8.43 7.77 1p5wA1 GLY 258 HA2 0.06 0.25 0.55 -0.51 4.01 4.35 1p5wA1 GLY 258 HA3 0.04 -0.02 0.19 -0.51 4.01 3.71 1p5wA1 ASP 259 H 0.07 0.47 -0.60 -0.55 8.40 7.79 1p5wA1 ASP 259 HA 0.06 0.16 0.96 -0.75 4.63 5.06 1p5wA1 ASP 259 HB2 0.07 0.09 0.12 -0.04 2.71 2.95 1p5wA1 ASP 259 HB3 0.08 0.07 0.10 -0.04 2.70 2.90 1p5wA1 GLU 260 H 0.08 0.23 0.29 -0.55 8.60 8.66 1p5wA1 GLU 260 HA 0.16 0.23 0.91 -0.75 4.29 4.83 1p5wA1 GLU 260 HB2 0.12 0.03 0.14 -0.04 2.09 2.34 1p5wA1 GLU 260 HB3 0.14 -0.06 0.05 -0.04 1.99 2.08 1p5wA1 GLU 260 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1p5wA1 GLU 260 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 1p5wA1 PHE 261 H 0.20 0.70 0.37 -0.55 8.34 9.06 1p5wA1 PHE 261 HA -0.07 0.11 0.81 -0.75 4.62 4.71 1p5wA1 PHE 261 HB2 -0.08 0.06 -0.07 -0.04 3.15 3.02 1p5wA1 PHE 261 HB3 -0.04 -0.02 0.06 -0.04 3.06 3.03 1p5wA1 PHE 261 HD2 -0.25 -0.05 -0.12 -0.04 7.28 6.81 1p5wA1 PHE 261 HE2 -0.21 -0.01 -0.13 -0.04 7.38 6.98 1p5wA1 PHE 261 HZ -0.06 -0.05 -0.12 -0.04 7.32 7.05 1p5wA1 ALA 262 H -0.66 0.24 0.20 -0.55 8.40 7.63 1p5wA1 ALA 262 HA -0.25 0.18 1.23 -0.75 4.34 4.75 1p5wA1 ALA 262 HB3 -0.21 0.02 0.02 -0.04 1.41 1.20 1p5wA1 THR 263 H -0.23 0.69 0.45 -0.55 8.28 8.65 1p5wA1 THR 263 HA -0.28 0.04 0.73 -0.75 4.39 4.12 1p5wA1 THR 263 HB -0.10 -0.06 0.14 -0.04 4.32 4.26 1p5wA1 THR 263 HG23 0.12 0.01 -0.02 -0.04 1.22 1.29 1p5wA1 GLY 264 H -0.12 0.05 0.12 -0.55 8.43 7.93 1p5wA1 GLY 264 HA2 -0.14 0.12 0.50 -0.51 4.01 3.98 1p5wA1 GLY 264 HA3 -0.10 0.01 0.40 -0.51 4.01 3.81 1p5wA1 THR 265 H -0.11 0.11 0.17 -0.55 8.28 7.90 1p5wA1 THR 265 HA -0.28 0.17 0.74 -0.75 4.39 4.27 1p5wA1 THR 265 HB -0.14 -0.04 0.08 -0.04 4.32 4.19 1p5wA1 THR 265 HG23 -0.83 -0.01 -0.21 -0.04 1.22 0.13 1p5wA1 PHE 266 H -0.33 0.43 0.21 -0.55 8.34 8.10 1p5wA1 PHE 266 HA -0.25 0.15 0.97 -0.75 4.62 4.74 1p5wA1 PHE 266 HB2 -0.30 -0.02 -0.04 -0.04 3.15 2.75 1p5wA1 PHE 266 HB3 -0.47 0.13 0.22 -0.04 3.06 2.89 1p5wA1 PHE 266 HD2 -0.66 -0.08 -0.30 -0.04 7.28 6.20 1p5wA1 PHE 266 HE2 -0.46 -0.04 -0.25 -0.04 7.38 6.59 1p5wA1 PHE 266 HZ -0.17 0.50 -0.18 -0.04 7.32 7.42 1p5wA1 PHE 267 H -0.48 0.17 0.14 -0.55 8.34 7.62 1p5wA1 PHE 267 HA -0.25 0.22 1.19 -0.75 4.62 5.02 1p5wA1 PHE 267 HB2 -0.32 -0.06 0.15 -0.04 3.15 2.87 1p5wA1 PHE 267 HB3 -0.19 0.17 0.09 -0.04 3.06 3.09 1p5wA1 PHE 267 HD2 -0.20 0.06 -0.03 -0.04 7.28 7.08 1p5wA1 PHE 267 HE2 -0.12 -0.00 -0.09 -0.04 7.38 7.13 1p5wA1 PHE 267 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.07 1p5wA1 PHE 268 H 0.04 0.47 0.18 -0.55 8.34 8.48 1p5wA1 PHE 268 HA 0.07 0.05 0.49 -0.75 4.62 4.48 1p5wA1 PHE 268 HB2 -0.17 0.20 -0.14 -0.04 3.15 3.00 1p5wA1 PHE 268 HB3 -0.11 -0.07 -0.09 -0.04 3.06 2.75 1p5wA1 PHE 268 HD2 -0.26 -0.01 -0.30 -0.04 7.28 6.67 1p5wA1 PHE 268 HE2 -1.15 0.00 -0.19 -0.04 7.38 6.00 1p5wA1 PHE 268 HZ -2.69 -0.02 -0.11 -0.04 7.32 4.46 1p5wA1 ASP 269 H 0.18 0.12 0.04 -0.55 8.40 8.19 1p5wA1 ASP 269 HA 0.06 0.21 0.78 -0.75 4.63 4.93 1p5wA1 ASP 269 HB2 -0.01 0.10 -0.04 -0.04 2.71 2.72 1p5wA1 ASP 269 HB3 0.03 -0.14 0.23 -0.04 2.70 2.77 1p5wA1 CYS 270 H 0.08 0.37 0.07 -0.55 8.50 8.47 1p5wA1 CYS 270 HA 0.07 0.08 0.56 -0.75 4.58 4.54 1p5wA1 CYS 270 HB2 0.17 0.07 -0.01 -0.04 2.97 3.17 1p5wA1 CYS 270 HB3 0.10 0.30 -0.10 -0.04 2.97 3.23 1p5wA1 LYS 271 H 0.08 0.12 0.18 -0.55 8.42 8.24 1p5wA1 LYS 271 HA 0.06 0.01 0.40 -0.75 4.32 4.04 1p5wA1 LYS 271 HB2 0.05 0.05 0.12 -0.04 1.87 2.05 1p5wA1 LYS 271 HB3 0.04 0.08 0.16 -0.04 1.79 2.03 1p5wA1 LYS 271 HG2 0.04 -0.03 0.12 -0.04 1.46 1.54 1p5wA1 LYS 271 HG3 0.04 -0.07 0.18 -0.04 1.46 1.58 1p5wA1 LYS 271 HD2 0.02 0.05 0.10 -0.04 1.69 1.81 1p5wA1 LYS 271 HD3 0.02 0.00 0.09 -0.04 1.68 1.75 1p5wA1 LYS 271 HE2 0.02 -0.05 0.06 -0.04 2.99 2.98 1p5wA1 LYS 271 HE3 0.01 -0.00 0.07 -0.04 2.99 3.03 1p5wA1 PRO 272 HA 0.03 0.10 0.69 -0.51 4.44 4.75 1p5wA1 PRO 272 HB2 -0.31 0.01 -0.04 -0.04 2.28 1.90 1p5wA1 PRO 272 HB3 -1.17 -0.02 0.07 -0.04 2.02 0.87 1p5wA1 PRO 272 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 1p5wA1 PRO 272 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 1p5wA1 PRO 272 HD2 0.02 0.06 0.26 -0.04 3.68 3.97 1p5wA1 PRO 272 HD3 -0.00 0.10 0.19 -0.04 3.65 3.90 1p5wA1 CYS 273 H 0.22 0.70 0.40 -0.55 8.50 9.27 1p5wA1 CYS 273 HA -0.02 0.17 0.91 -0.75 4.58 4.89 1p5wA1 CYS 273 HB2 -0.48 0.05 -0.02 -0.04 2.97 2.48 1p5wA1 CYS 273 HB3 0.20 -0.03 0.16 -0.04 2.97 3.26 1p5wA1 ARG 274 H 0.02 0.18 0.19 -0.55 8.46 8.29 1p5wA1 ARG 274 HA 0.04 0.09 0.89 -0.75 4.34 4.61 1p5wA1 ARG 274 HB2 0.04 0.07 0.12 -0.04 1.90 2.09 1p5wA1 ARG 274 HB3 0.03 0.04 0.15 -0.04 1.80 1.97 1p5wA1 ARG 274 HG2 0.04 -0.03 -0.13 -0.04 1.67 1.51 1p5wA1 ARG 274 HG3 0.03 0.02 0.11 -0.04 1.67 1.78 1p5wA1 ARG 274 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1p5wA1 ARG 274 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 1p5wA1 LEU 275 H 0.01 0.77 0.22 -0.55 8.37 8.83 1p5wA1 LEU 275 HA -0.00 0.12 0.78 -0.75 4.35 4.49 1p5wA1 LEU 275 HB2 -0.06 0.06 -0.22 -0.04 1.64 1.37 1p5wA1 LEU 275 HB3 -0.10 0.13 0.17 -0.04 1.64 1.79 1p5wA1 LEU 275 HG -0.03 -0.10 -0.43 -0.04 1.64 1.04 1p5wA1 LEU 275 HD13 -0.21 -0.03 -0.29 -0.04 0.93 0.35 1p5wA1 LEU 275 HD23 -0.12 0.05 -0.23 -0.04 0.89 0.54 1p5wA1 THR 276 H 0.04 0.13 -0.19 -0.55 8.28 7.71 1p5wA1 THR 276 HA 0.05 0.33 0.76 -0.75 4.39 4.77 1p5wA1 THR 276 HB -0.03 0.03 -0.29 -0.04 4.32 3.98 1p5wA1 THR 276 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 1p5wA1 HIS 277 H -0.11 0.71 0.23 -0.55 8.41 8.69 1p5wA1 HIS 277 HA 0.09 0.12 0.93 -0.75 4.63 5.02 1p5wA1 HIS 277 HB2 0.14 -0.10 -0.12 -0.04 3.26 3.15 1p5wA1 HIS 277 HB3 0.15 0.02 -0.09 -0.04 3.20 3.24 1p5wA1 HIS 277 HD2 0.21 0.11 -0.41 -0.04 6.97 6.84 1p5wA1 HIS 277 HE1 -0.07 0.15 -0.07 -0.04 7.75 7.72 1p5wA1 THR 278 H 0.14 0.10 0.13 -0.55 8.28 8.11 1p5wA1 THR 278 HA -0.05 0.26 0.77 -0.75 4.39 4.62 1p5wA1 THR 278 HB -0.11 -0.07 0.06 -0.04 4.32 4.16 1p5wA1 THR 278 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 1p5wA1 TRP 279 H -0.40 -0.03 0.26 -0.55 7.97 7.25 1p5wA1 TRP 279 HA 0.13 0.15 1.01 -0.75 4.62 5.16 1p5wA1 TRP 279 HB2 0.09 -0.02 0.07 -0.04 3.23 3.34 1p5wA1 TRP 279 HB3 0.16 0.08 -0.09 -0.04 3.23 3.34 1p5wA1 TRP 279 HD1 -0.04 0.05 0.00 -0.04 7.22 7.19 1p5wA1 TRP 279 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.11 1p5wA1 TRP 279 HE3 0.05 -0.00 -0.40 -0.04 7.59 7.19 1p5wA1 TRP 279 HZ2 0.03 -0.00 0.02 -0.04 7.44 7.45 1p5wA1 TRP 279 HZ3 0.04 -0.03 -0.01 -0.04 7.13 7.09 1p5wA1 TRP 279 HH2 0.04 0.04 0.04 -0.04 7.19 7.26 1p5wA1 GLN 280 H -1.00 -0.13 0.21 -0.55 8.47 7.00 1p5wA1 GLN 280 HA -0.52 0.03 0.49 -0.75 4.36 3.61 1p5wA1 GLN 280 HB2 -0.49 -0.09 0.10 -0.04 2.15 1.64 1p5wA1 GLN 280 HB3 -0.41 0.16 -0.04 -0.04 2.02 1.69 1p5wA1 GLN 280 HG2 -1.60 0.13 0.14 -0.04 2.40 1.02 1p5wA1 GLN 280 HG3 -2.16 -0.12 0.18 -0.04 2.39 0.25 1p5wA1 GLN 280 HE21 -0.08 0.14 0.16 -0.04 6.97 7.15 1p5wA1 GLN 280 HE22 -0.21 0.24 0.20 -0.04 7.69 7.88 1p5wA1 THR 281 H -0.00 0.08 0.22 -0.55 8.28 8.03 1p5wA1 THR 281 HA -0.01 0.30 0.78 -0.75 4.39 4.70 1p5wA1 THR 281 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 1p5wA1 THR 281 HG23 0.09 0.09 -0.09 -0.04 1.22 1.27 1p5wA1 ASN 282 H -0.00 0.27 0.16 -0.55 8.53 8.40 1p5wA1 ASN 282 HA -0.06 0.06 0.34 -0.75 4.76 4.35 1p5wA1 ASN 282 HB2 -0.00 -0.02 0.18 -0.04 2.88 2.99 1p5wA1 ASN 282 HB3 -0.02 0.10 0.01 -0.04 2.79 2.84 1p5wA1 ASN 282 HD21 -0.04 0.25 0.21 -0.04 7.03 7.40 1p5wA1 ASN 282 HD22 -0.04 -0.00 0.08 -0.04 7.74 7.73 1p5wA1 ARG 283 H 0.03 -0.01 -0.48 -0.55 8.46 7.44 1p5wA1 ARG 283 HA 0.03 0.21 0.43 -0.75 4.34 4.26 1p5wA1 ARG 283 HB2 0.07 -0.06 0.01 -0.04 1.90 1.89 1p5wA1 ARG 283 HB3 0.07 -0.01 0.04 -0.04 1.80 1.86 1p5wA1 ARG 283 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.63 1p5wA1 ARG 283 HG3 0.06 -0.04 -0.01 -0.04 1.67 1.64 1p5wA1 ARG 283 HD2 0.05 0.16 0.04 -0.04 3.22 3.43 1p5wA1 ARG 283 HD3 0.05 0.01 -0.16 -0.04 3.22 3.08 1p5wA1 ALA 284 H 0.01 0.77 -0.29 -0.55 8.40 8.34 1p5wA1 ALA 284 HA 0.09 0.23 0.87 -0.75 4.34 4.78 1p5wA1 ALA 284 HB3 0.15 -0.06 0.12 -0.04 1.41 1.58 1p5wA1 LEU 285 H 0.00 0.39 -0.20 -0.55 8.37 8.02 1p5wA1 LEU 285 HA 0.04 0.12 1.02 -0.75 4.35 4.78 1p5wA1 LEU 285 HB2 -0.10 0.13 0.17 -0.04 1.64 1.79 1p5wA1 LEU 285 HB3 -0.27 -0.06 -0.01 -0.04 1.64 1.26 1p5wA1 LEU 285 HG -0.10 0.08 -0.29 -0.04 1.64 1.29 1p5wA1 LEU 285 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.57 1p5wA1 LEU 285 HD23 -0.13 0.02 -0.20 -0.04 0.89 0.54 1p5wA1 GLY 286 H 0.22 0.15 0.11 -0.55 8.43 8.36 1p5wA1 GLY 286 HA2 0.23 -0.04 0.31 -0.51 4.01 3.99 1p5wA1 GLY 286 HA3 0.16 0.20 0.73 -0.51 4.01 4.59 1p5wA1 LEU 287 H 0.08 0.09 0.13 -0.55 8.37 8.13 1p5wA1 LEU 287 HA 0.06 0.09 0.55 -0.75 4.35 4.30 1p5wA1 LEU 287 HB2 0.05 -0.08 0.12 -0.04 1.64 1.69 1p5wA1 LEU 287 HB3 0.06 -0.02 0.16 -0.04 1.64 1.79 1p5wA1 LEU 287 HG 0.07 0.30 -0.16 -0.04 1.64 1.81 1p5wA1 LEU 287 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 1p5wA1 LEU 287 HD23 0.03 -0.04 -0.00 -0.04 0.89 0.84 1p5wA1 PRO 288 HA 0.07 0.11 0.41 -0.51 4.44 4.52 1p5wA1 PRO 288 HB2 0.07 -0.00 -0.02 -0.04 2.28 2.29 1p5wA1 PRO 288 HB3 0.07 -0.00 0.10 -0.04 2.02 2.15 1p5wA1 PRO 288 HG2 0.08 -0.04 0.07 -0.04 2.03 2.10 1p5wA1 PRO 288 HG3 0.09 0.10 0.02 -0.04 2.03 2.20 1p5wA1 PRO 288 HD2 0.08 0.00 0.19 -0.04 3.68 3.90 1p5wA1 PRO 288 HD3 0.08 0.33 0.37 -0.04 3.65 4.38 1p5wA1 PRO 289 HA 0.09 0.06 0.45 -0.51 4.44 4.54 1p5wA1 PRO 289 HB2 0.05 0.01 -0.03 -0.04 2.28 2.28 1p5wA1 PRO 289 HB3 0.06 0.05 0.10 -0.04 2.02 2.18 1p5wA1 PRO 289 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 1p5wA1 PRO 289 HG3 0.04 -0.03 0.06 -0.04 2.03 2.06 1p5wA1 PRO 289 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1p5wA1 PRO 289 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 1p5wA1 PHE 290 H 0.21 0.10 0.14 -0.55 8.34 8.24 1p5wA1 PHE 290 HA 0.02 0.08 0.48 -0.75 4.62 4.46 1p5wA1 PHE 290 HB2 0.02 0.02 0.08 -0.04 3.15 3.23 1p5wA1 PHE 290 HB3 0.02 -0.03 0.14 -0.04 3.06 3.15 1p5wA1 PHE 290 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.17 1p5wA1 PHE 290 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.26 1p5wA1 PHE 290 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.21 1p5wA1 LEU 291 H -0.30 0.15 0.13 -0.55 8.37 7.80 1p5wA1 LEU 291 HA -0.22 0.03 0.51 -0.75 4.35 3.92 1p5wA1 LEU 291 HB2 -0.24 -0.02 0.08 -0.04 1.64 1.42 1p5wA1 LEU 291 HB3 -0.15 0.03 -0.14 -0.04 1.64 1.34 1p5wA1 LEU 291 HG -0.07 0.08 0.04 -0.04 1.64 1.65 1p5wA1 LEU 291 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1p5wA1 LEU 291 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 1p5wA1 ASN 292 H -0.22 0.52 0.36 -0.55 8.53 8.64 1p5wA1 ASN 292 HA -0.34 0.05 0.53 -0.75 4.76 4.24 1p5wA1 ASN 292 HB2 -0.05 0.42 0.27 -0.04 2.88 3.49 1p5wA1 ASN 292 HB3 -0.01 -0.10 0.09 -0.04 2.79 2.72 1p5wA1 ASN 292 HD21 0.24 -0.11 0.01 -0.04 7.03 7.13 1p5wA1 ASN 292 HD22 0.08 0.23 0.08 -0.04 7.74 8.08 1p5wA1 SER 293 H -0.14 0.30 -0.25 -0.55 8.46 7.83 1p5wA1 SER 293 HA -0.05 0.13 0.76 -0.75 4.49 4.57 1p5wA1 SER 293 HB2 -0.02 0.03 -0.21 -0.04 3.95 3.70 1p5wA1 SER 293 HB3 -0.03 -0.12 0.09 -0.04 3.93 3.83 1p5wA1 LEU 294 H -0.04 0.17 0.07 -0.55 8.37 8.01 1p5wA1 LEU 294 HA -0.03 0.10 0.84 -0.75 4.35 4.50 1p5wA1 LEU 294 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1p5wA1 LEU 294 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 1p5wA1 LEU 294 HG -0.08 0.00 -0.13 -0.04 1.64 1.39 1p5wA1 LEU 294 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1p5wA1 LEU 294 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 1p5wA1 PRO 295 HA -0.02 0.04 0.40 -0.51 4.44 4.35 1p5wA1 PRO 295 HB2 -0.04 -0.02 -0.06 -0.04 2.28 2.12 1p5wA1 PRO 295 HB3 -0.02 0.19 -0.28 -0.04 2.02 1.87 1p5wA1 PRO 295 HG2 -0.02 -0.02 -0.03 -0.04 2.03 1.92 1p5wA1 PRO 295 HG3 -0.01 0.08 -0.02 -0.04 2.03 2.04 1p5wA1 PRO 295 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 1p5wA1 PRO 295 HD3 0.00 0.09 0.04 -0.04 3.65 3.74 1p5wA1 GLN 296 H -0.03 0.09 0.15 -0.55 8.47 8.14 1p5wA1 GLN 296 HA -0.02 0.26 0.97 -0.75 4.36 4.82 1p5wA1 GLN 296 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 1p5wA1 GLN 296 HB3 -0.01 -0.03 0.16 -0.04 2.02 2.09 1p5wA1 GLN 296 HG2 -0.01 0.07 -0.10 -0.04 2.40 2.32 1p5wA1 GLN 296 HG3 -0.01 0.10 -0.18 -0.04 2.39 2.26 1p5wA1 GLN 296 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 1p5wA1 GLN 296 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1p5wA1 SER 297 H -0.04 0.20 0.03 -0.55 8.46 8.11 1p5wA1 SER 297 HA -0.03 0.07 0.59 -0.75 4.49 4.37 1p5wA1 SER 297 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 1p5wA1 SER 297 HB3 -0.02 0.10 -0.02 -0.04 3.93 3.94 1p5wA1 GLU 298 H -0.03 0.09 0.11 -0.55 8.60 8.22 1p5wA1 GLU 298 HA -0.04 0.09 0.37 -0.75 4.29 3.95 1p5wA1 GLU 298 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.08 1p5wA1 GLU 298 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.96 1p5wA1 GLU 298 HG2 -0.03 0.05 0.05 -0.04 2.34 2.37 1p5wA1 GLU 298 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.34 1p5wA1 GLY 299 H -0.06 0.20 0.19 -0.55 8.43 8.22 1p5wA1 GLY 299 HA2 -0.06 0.01 0.37 -0.51 4.01 3.82 1p5wA1 GLY 299 HA3 -0.09 0.16 0.70 -0.51 4.01 4.27 1p5wA1 ALA 300 H -0.08 0.17 0.17 -0.55 8.40 8.11 1p5wA1 ALA 300 HA -0.08 0.23 0.73 -0.75 4.34 4.47 1p5wA1 ALA 300 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1p5wA1 THR 301 H -0.23 0.00 -0.15 -0.55 8.28 7.36 1p5wA1 THR 301 HA -0.77 0.27 0.88 -0.75 4.39 4.01 1p5wA1 THR 301 HB -0.17 0.02 0.14 -0.04 4.32 4.28 1p5wA1 THR 301 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 1p5wA1 ASN 302 H -0.38 0.12 -0.39 -0.55 8.53 7.33 1p5wA1 ASN 302 HA -0.24 0.14 0.78 -0.75 4.76 4.68 1p5wA1 ASN 302 HB2 -0.15 0.06 0.09 -0.04 2.88 2.84 1p5wA1 ASN 302 HB3 -0.10 -0.06 0.09 -0.04 2.79 2.68 1p5wA1 ASN 302 HD21 -0.06 -0.04 -0.03 -0.04 7.03 6.86 1p5wA1 ASN 302 HD22 -0.07 -0.09 0.04 -0.04 7.74 7.58 1p5wA1 PHE 303 H -0.23 0.21 -0.06 -0.55 8.34 7.71 1p5wA1 PHE 303 HA -0.01 0.14 0.60 -0.75 4.62 4.59 1p5wA1 PHE 303 HB2 -0.01 -0.01 -0.03 -0.04 3.15 3.06 1p5wA1 PHE 303 HB3 -0.01 0.03 0.13 -0.04 3.06 3.17 1p5wA1 PHE 303 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1p5wA1 PHE 303 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 1p5wA1 PHE 303 HZ -0.00 -0.00 0.07 -0.04 7.32 7.34 1p5wA1 GLY 304 H 0.15 0.12 0.20 -0.55 8.43 8.35 1p5wA1 GLY 304 HA2 0.03 0.21 0.84 -0.51 4.01 4.58 1p5wA1 GLY 304 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 1p5wA1 ASP 305 H -0.02 0.70 0.27 -0.55 8.40 8.81 1p5wA1 ASP 305 HA 0.00 0.15 0.96 -0.75 4.63 4.99 1p5wA1 ASP 305 HB2 0.03 0.07 -0.17 -0.04 2.71 2.59 1p5wA1 ASP 305 HB3 -0.00 0.03 0.01 -0.04 2.70 2.70 1p5wA1 ILE 306 H -0.01 0.16 0.14 -0.55 8.25 7.98 1p5wA1 ILE 306 HA -0.06 0.13 0.44 -0.75 4.18 3.93 1p5wA1 ILE 306 HB 0.01 -0.11 0.15 -0.04 1.89 1.90 1p5wA1 ILE 306 HG12 -0.00 0.10 -0.09 -0.04 1.49 1.46 1p5wA1 ILE 306 HG13 -0.00 -0.05 0.08 -0.04 1.21 1.19 1p5wA1 ILE 306 HG23 0.03 0.04 -0.10 -0.04 0.93 0.86 1p5wA1 ILE 306 HD13 0.03 0.01 0.04 -0.04 0.88 0.92 1p5wA1 GLY 307 H 0.00 0.01 -0.09 -0.55 8.43 7.81 1p5wA1 GLY 307 HA2 0.01 -0.02 0.19 -0.51 4.01 3.68 1p5wA1 GLY 307 HA3 -0.00 0.16 0.40 -0.51 4.01 4.05 1p5wA1 VAL 308 H 0.03 0.13 -0.08 -0.55 8.24 7.77 1p5wA1 VAL 308 HA 0.04 0.13 0.67 -0.75 4.13 4.21 1p5wA1 VAL 308 HB 0.05 -0.04 -0.08 -0.04 2.12 2.01 1p5wA1 VAL 308 HG13 0.05 0.02 -0.23 -0.04 0.97 0.77 1p5wA1 VAL 308 HG23 0.06 0.03 -0.27 -0.04 0.95 0.73 1p5wA1 GLN 309 H 0.04 0.18 0.05 -0.55 8.47 8.19 1p5wA1 GLN 309 HA 0.06 0.01 0.38 -0.75 4.36 4.05 1p5wA1 GLN 309 HB2 0.04 0.06 0.11 -0.04 2.15 2.31 1p5wA1 GLN 309 HB3 0.06 -0.08 -0.02 -0.04 2.02 1.93 1p5wA1 GLN 309 HG2 0.04 0.01 0.05 -0.04 2.40 2.45 1p5wA1 GLN 309 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 1p5wA1 GLN 309 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 1p5wA1 GLN 309 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1p5wA1 GLN 310 H 0.10 0.12 0.22 -0.55 8.47 8.35 1p5wA1 GLN 310 HA 0.11 0.18 0.38 -0.75 4.36 4.28 1p5wA1 GLN 310 HB2 0.26 -0.02 0.08 -0.04 2.15 2.43 1p5wA1 GLN 310 HB3 0.24 -0.03 0.04 -0.04 2.02 2.23 1p5wA1 GLN 310 HG2 0.07 0.07 0.12 -0.04 2.40 2.62 1p5wA1 GLN 310 HG3 0.07 -0.03 0.13 -0.04 2.39 2.52 1p5wA1 GLN 310 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1p5wA1 GLN 310 HE22 0.03 0.03 0.06 -0.04 7.69 7.77 1p5wA1 ASP 311 H 0.10 -0.03 -0.55 -0.55 8.40 7.38 1p5wA1 ASP 311 HA 0.01 0.46 0.85 -0.75 4.63 5.19 1p5wA1 ASP 311 HB2 -0.23 0.03 0.05 -0.04 2.71 2.52 1p5wA1 ASP 311 HB3 -0.37 -0.08 -0.11 -0.04 2.70 2.10 1p5wA1 LYS 312 H 0.05 0.77 -0.11 -0.55 8.42 8.58 1p5wA1 LYS 312 HA 0.01 0.21 0.87 -0.75 4.32 4.66 1p5wA1 LYS 312 HB2 0.03 -0.05 0.03 -0.04 1.87 1.84 1p5wA1 LYS 312 HB3 0.02 -0.00 0.15 -0.04 1.79 1.92 1p5wA1 LYS 312 HG2 0.02 -0.16 -0.28 -0.04 1.46 1.00 1p5wA1 LYS 312 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 1p5wA1 LYS 312 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1p5wA1 LYS 312 HD3 -0.00 0.26 -0.05 -0.04 1.68 1.84 1p5wA1 LYS 312 HE2 -0.00 -0.06 -0.08 -0.04 2.99 2.81 1p5wA1 LYS 312 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 1p5wA1 ARG 313 H 0.05 0.11 -0.14 -0.55 8.46 7.93 1p5wA1 ARG 313 HA 0.05 0.03 0.53 -0.75 4.34 4.20 1p5wA1 ARG 313 HB2 0.06 0.06 0.04 -0.04 1.90 2.02 1p5wA1 ARG 313 HB3 0.06 0.07 0.05 -0.04 1.80 1.94 1p5wA1 ARG 313 HG2 0.06 -0.06 -0.09 -0.04 1.67 1.54 1p5wA1 ARG 313 HG3 0.07 0.08 -0.21 -0.04 1.67 1.56 1p5wA1 ARG 313 HD2 0.08 0.13 0.13 -0.04 3.22 3.53 1p5wA1 ARG 313 HD3 0.06 0.01 0.05 -0.04 3.22 3.31 1p5wA1 ARG 314 H 0.04 0.09 0.18 -0.55 8.46 8.22 1p5wA1 ARG 314 HA 0.02 0.18 0.73 -0.75 4.34 4.52 1p5wA1 ARG 314 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 1p5wA1 ARG 314 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 1p5wA1 ARG 314 HG2 0.02 0.05 -0.05 -0.04 1.67 1.65 1p5wA1 ARG 314 HG3 0.03 0.01 -0.03 -0.04 1.67 1.63 1p5wA1 ARG 314 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1p5wA1 ARG 314 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 1p5wA1 GLY 315 H 0.02 0.26 0.19 -0.55 8.43 8.35 1p5wA1 GLY 315 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1p5wA1 GLY 315 HA3 0.03 0.17 0.68 -0.51 4.01 4.39 1p5wA1 VAL 316 H 0.02 0.23 0.18 -0.55 8.24 8.12 1p5wA1 VAL 316 HA 0.01 0.24 1.06 -0.75 4.13 4.68 1p5wA1 VAL 316 HB 0.01 0.02 0.04 -0.04 2.12 2.14 1p5wA1 VAL 316 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.92 1p5wA1 VAL 316 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1p5wA1 THR 317 H -0.00 0.32 0.18 -0.55 8.28 8.24 1p5wA1 THR 317 HA -0.01 0.16 0.82 -0.75 4.39 4.60 1p5wA1 THR 317 HB -0.02 0.10 0.07 -0.04 4.32 4.43 1p5wA1 THR 317 HG23 0.02 0.02 -0.39 -0.04 1.22 0.82 1p5wA1 GLN 318 H -0.04 0.30 0.11 -0.55 8.47 8.31 1p5wA1 GLN 318 HA -0.03 0.19 0.76 -0.75 4.36 4.52 1p5wA1 GLN 318 HB2 -0.04 0.06 0.11 -0.04 2.15 2.23 1p5wA1 GLN 318 HB3 -0.04 -0.02 0.20 -0.04 2.02 2.12 1p5wA1 GLN 318 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.32 1p5wA1 GLN 318 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.31 1p5wA1 GLN 318 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.90 1p5wA1 GLN 318 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1p5wA1 MET 319 H -0.06 0.12 -0.39 -0.55 8.47 7.59 1p5wA1 MET 319 HA -0.09 0.15 0.89 -0.75 4.52 4.72 1p5wA1 MET 319 HB2 -0.13 0.08 0.15 -0.04 2.15 2.21 1p5wA1 MET 319 HB3 -0.24 -0.09 0.11 -0.04 2.03 1.77 1p5wA1 MET 319 HG2 -0.16 0.06 -0.10 -0.04 2.63 2.39 1p5wA1 MET 319 HG3 -0.13 0.02 -0.02 -0.04 2.56 2.38 1p5wA1 MET 319 HE3 -0.11 0.03 0.02 -0.04 2.10 1.99 1p5wA1 GLY 320 H -0.04 0.25 0.01 -0.55 8.43 8.11 1p5wA1 GLY 320 HA2 -0.02 0.11 0.27 -0.51 4.01 3.86 1p5wA1 GLY 320 HA3 -0.02 -0.00 0.28 -0.51 4.01 3.76 1p5wA1 ASN 321 H -0.04 -0.07 -0.57 -0.55 8.53 7.31 1p5wA1 ASN 321 HA 0.01 0.07 0.52 -0.75 4.76 4.60 1p5wA1 ASN 321 HB2 -0.01 -0.12 0.09 -0.04 2.88 2.80 1p5wA1 ASN 321 HB3 0.08 0.06 -0.08 -0.04 2.79 2.81 1p5wA1 ASN 321 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 1p5wA1 ASN 321 HD22 -0.04 -0.07 0.04 -0.04 7.74 7.64 1p5wA1 THR 322 H -0.02 0.02 0.02 -0.55 8.28 7.76 1p5wA1 THR 322 HA 0.03 0.22 0.83 -0.75 4.39 4.71 1p5wA1 THR 322 HB 0.15 -0.38 0.18 -0.04 4.32 4.23 1p5wA1 THR 322 HG23 0.47 0.02 0.04 -0.04 1.22 1.71 1p5wA1 ASN 323 H -0.12 0.08 0.16 -0.55 8.53 8.10 1p5wA1 ASN 323 HA -0.01 0.24 0.67 -0.75 4.76 4.90 1p5wA1 ASN 323 HB2 -0.14 -0.08 0.10 -0.04 2.88 2.71 1p5wA1 ASN 323 HB3 -0.05 0.12 0.16 -0.04 2.79 2.97 1p5wA1 ASN 323 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 1p5wA1 ASN 323 HD22 -0.05 0.01 0.04 -0.04 7.74 7.70 1p5wA1 TYR 324 H 0.09 -0.04 -0.10 -0.55 8.29 7.69 1p5wA1 TYR 324 HA 0.07 0.18 0.45 -0.75 4.56 4.51 1p5wA1 TYR 324 HB2 0.21 -0.01 0.08 -0.04 3.06 3.31 1p5wA1 TYR 324 HB3 0.15 -0.04 -0.11 -0.04 2.98 2.94 1p5wA1 TYR 324 HD2 0.20 0.03 -0.12 -0.04 7.15 7.21 1p5wA1 TYR 324 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1p5wA1 ILE 325 H 0.18 0.56 0.19 -0.55 8.25 8.63 1p5wA1 ILE 325 HA 0.09 0.15 0.81 -0.75 4.18 4.48 1p5wA1 ILE 325 HB 0.08 -0.01 0.08 -0.04 1.89 2.00 1p5wA1 ILE 325 HG12 0.05 0.00 -0.38 -0.04 1.49 1.12 1p5wA1 ILE 325 HG13 0.06 0.14 -0.53 -0.04 1.21 0.84 1p5wA1 ILE 325 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.75 1p5wA1 ILE 325 HD13 0.03 0.00 -0.54 -0.04 0.88 0.34 1p5wA1 THR 326 H 0.10 0.13 -0.03 -0.55 8.28 7.94 1p5wA1 THR 326 HA 0.07 0.29 0.95 -0.75 4.39 4.94 1p5wA1 THR 326 HB 0.06 -0.02 0.18 -0.04 4.32 4.50 1p5wA1 THR 326 HG23 0.06 0.03 -0.12 -0.04 1.22 1.15 1p5wA1 GLU 327 H 0.05 0.17 0.19 -0.55 8.60 8.46 1p5wA1 GLU 327 HA 0.05 0.19 0.47 -0.75 4.29 4.25 1p5wA1 GLU 327 HB2 0.05 -0.08 0.15 -0.04 2.09 2.17 1p5wA1 GLU 327 HB3 0.05 0.12 0.09 -0.04 1.99 2.21 1p5wA1 GLU 327 HG2 0.04 -0.09 0.11 -0.04 2.34 2.36 1p5wA1 GLU 327 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 1p5wA1 ALA 328 H 0.08 -0.04 -0.24 -0.55 8.40 7.65 1p5wA1 ALA 328 HA 0.05 0.23 0.63 -0.75 4.34 4.50 1p5wA1 ALA 328 HB3 0.13 -0.01 0.04 -0.04 1.41 1.53 1p5wA1 THR 329 H 0.06 0.09 -0.52 -0.55 8.28 7.36 1p5wA1 THR 329 HA 0.01 0.19 0.84 -0.75 4.39 4.68 1p5wA1 THR 329 HB 0.09 -0.50 0.12 -0.04 4.32 3.98 1p5wA1 THR 329 HG23 0.03 0.13 -0.12 -0.04 1.22 1.22 1p5wA1 ILE 330 H 0.04 0.60 0.13 -0.55 8.25 8.47 1p5wA1 ILE 330 HA 0.02 0.02 0.40 -0.75 4.18 3.86 1p5wA1 ILE 330 HB 0.04 -0.04 0.02 -0.04 1.89 1.88 1p5wA1 ILE 330 HG12 0.03 0.01 -0.01 -0.04 1.49 1.48 1p5wA1 ILE 330 HG13 0.02 0.18 0.01 -0.04 1.21 1.38 1p5wA1 ILE 330 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1p5wA1 ILE 330 HD13 0.03 -0.00 0.09 -0.04 0.88 0.96 1p5wA1 MET 331 H 0.00 0.60 0.41 -0.55 8.47 8.94 1p5wA1 MET 331 HA -0.02 0.06 0.57 -0.75 4.52 4.38 1p5wA1 MET 331 HB2 -0.01 -0.20 -0.08 -0.04 2.15 1.81 1p5wA1 MET 331 HB3 -0.01 -0.01 -0.05 -0.04 2.03 1.93 1p5wA1 MET 331 HG2 -0.02 0.05 -0.53 -0.04 2.63 2.08 1p5wA1 MET 331 HG3 -0.03 0.02 -0.07 -0.04 2.56 2.44 1p5wA1 MET 331 HE3 -0.00 -0.02 -0.14 -0.04 2.10 1.90 1p5wA1 ARG 332 H -0.04 0.16 0.19 -0.55 8.46 8.22 1p5wA1 ARG 332 HA -0.06 0.20 0.84 -0.75 4.34 4.57 1p5wA1 ARG 332 HB2 -0.07 0.04 0.12 -0.04 1.90 1.95 1p5wA1 ARG 332 HB3 -0.11 -0.04 0.14 -0.04 1.80 1.75 1p5wA1 ARG 332 HG2 -0.03 0.05 -0.08 -0.04 1.67 1.57 1p5wA1 ARG 332 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 1p5wA1 ARG 332 HD2 -0.04 0.01 0.10 -0.04 3.22 3.25 1p5wA1 ARG 332 HD3 -0.01 0.03 -0.29 -0.04 3.22 2.90 1p5wA1 PRO 333 HA -0.07 0.03 0.37 -0.51 4.44 4.26 1p5wA1 PRO 333 HB2 -0.16 0.03 -0.03 -0.04 2.28 2.08 1p5wA1 PRO 333 HB3 -0.11 -0.01 0.09 -0.04 2.02 1.95 1p5wA1 PRO 333 HG2 -0.42 -0.02 0.04 -0.04 2.03 1.59 1p5wA1 PRO 333 HG3 -0.94 -0.00 0.03 -0.04 2.03 1.07 1p5wA1 PRO 333 HD2 -0.23 0.15 0.19 -0.04 3.68 3.75 1p5wA1 PRO 333 HD3 -0.16 0.12 0.15 -0.04 3.65 3.73 1p5wA1 ALA 334 H -0.14 0.13 -0.17 -0.55 8.40 7.66 1p5wA1 ALA 334 HA -0.07 0.12 0.60 -0.75 4.34 4.24 1p5wA1 ALA 334 HB3 -0.07 0.07 0.01 -0.04 1.41 1.38 1p5wA1 GLU 335 H -0.05 0.81 0.23 -0.55 8.60 9.05 1p5wA1 GLU 335 HA -0.04 0.12 1.12 -0.75 4.29 4.73 1p5wA1 GLU 335 HB2 -0.03 -0.05 -0.13 -0.04 2.09 1.84 1p5wA1 GLU 335 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1p5wA1 GLU 335 HG2 0.02 0.21 -0.33 -0.04 2.34 2.21 1p5wA1 GLU 335 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.23 1p5wA1 VAL 336 H -0.03 0.05 0.13 -0.55 8.24 7.84 1p5wA1 VAL 336 HA 0.01 0.13 0.69 -0.75 4.13 4.20 1p5wA1 VAL 336 HB -0.01 -0.19 0.19 -0.04 2.12 2.07 1p5wA1 VAL 336 HG13 0.01 0.06 -0.07 -0.04 0.97 0.93 1p5wA1 VAL 336 HG23 -0.06 0.00 -0.11 -0.04 0.95 0.74 1p5wA1 GLY 337 H 0.09 0.77 0.47 -0.55 8.43 9.21 1p5wA1 GLY 337 HA2 0.18 -0.03 0.44 -0.51 4.01 4.09 1p5wA1 GLY 337 HA3 0.08 0.20 0.56 -0.51 4.01 4.35 1p5wA1 TYR 338 H 0.03 0.32 0.19 -0.55 8.29 8.27 1p5wA1 TYR 338 HA 0.02 0.14 0.45 -0.75 4.56 4.42 1p5wA1 TYR 338 HB2 0.09 -0.07 -0.22 -0.04 3.06 2.82 1p5wA1 TYR 338 HB3 0.14 0.09 -0.30 -0.04 2.98 2.87 1p5wA1 TYR 338 HD2 0.05 -0.02 -0.19 -0.04 7.15 6.96 1p5wA1 TYR 338 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.72 1p5wA1 SER 339 H 0.03 0.08 0.07 -0.55 8.46 8.10 1p5wA1 SER 339 HA -0.15 0.19 0.80 -0.75 4.49 4.57 1p5wA1 SER 339 HB2 -0.09 -0.11 0.03 -0.04 3.95 3.75 1p5wA1 SER 339 HB3 0.10 0.13 -0.14 -0.04 3.93 3.97 1p5wA1 ALA 340 H -0.13 0.25 0.19 -0.55 8.40 8.16 1p5wA1 ALA 340 HA 0.06 0.16 0.95 -0.75 4.34 4.75 1p5wA1 ALA 340 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.35 1p5wA1 PRO 341 HA 0.15 0.11 0.29 -0.51 4.44 4.49 1p5wA1 PRO 341 HB2 0.06 -0.10 0.08 -0.04 2.28 2.28 1p5wA1 PRO 341 HB3 0.06 0.09 0.11 -0.04 2.02 2.24 1p5wA1 PRO 341 HG2 0.06 -0.05 0.01 -0.04 2.03 2.01 1p5wA1 PRO 341 HG3 0.09 0.15 -0.26 -0.04 2.03 1.97 1p5wA1 PRO 341 HD2 0.07 0.04 0.16 -0.04 3.68 3.91 1p5wA1 PRO 341 HD3 0.08 0.11 0.21 -0.04 3.65 4.00 1p5wA1 TYR 342 H 0.20 0.21 0.28 -0.55 8.29 8.43 1p5wA1 TYR 342 HA 0.07 0.22 1.43 -0.75 4.56 5.52 1p5wA1 TYR 342 HB2 -0.06 -0.06 0.05 -0.04 3.06 2.95 1p5wA1 TYR 342 HB3 -0.02 0.08 0.06 -0.04 2.98 3.05 1p5wA1 TYR 342 HD2 -0.11 0.09 0.09 -0.04 7.15 7.18 1p5wA1 TYR 342 HE2 -0.10 -0.01 -0.19 -0.04 6.85 6.50 1p5wA1 TYR 343 H 0.41 0.19 0.22 -0.55 8.29 8.55 1p5wA1 TYR 343 HA 0.00 0.03 0.33 -0.75 4.56 4.16 1p5wA1 TYR 343 HB2 0.07 0.13 0.04 -0.04 3.06 3.26 1p5wA1 TYR 343 HB3 0.18 -0.02 0.22 -0.04 2.98 3.31 1p5wA1 TYR 343 HD2 0.09 -0.03 0.08 -0.04 7.15 7.25 1p5wA1 TYR 343 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.84 1p5wA1 SER 344 H 0.02 0.17 0.05 -0.55 8.46 8.16 1p5wA1 SER 344 HA 0.12 0.14 0.70 -0.75 4.49 4.69 1p5wA1 SER 344 HB2 0.04 0.07 -0.15 -0.04 3.95 3.86 1p5wA1 SER 344 HB3 0.00 0.07 0.06 -0.04 3.93 4.01 1p5wA1 PHE 345 H 0.23 0.24 0.14 -0.55 8.34 8.40 1p5wA1 PHE 345 HA -0.16 0.28 0.90 -0.75 4.62 4.89 1p5wA1 PHE 345 HB2 -0.07 -0.04 0.06 -0.04 3.15 3.05 1p5wA1 PHE 345 HB3 -0.12 0.01 -0.06 -0.04 3.06 2.85 1p5wA1 PHE 345 HD2 -0.04 0.02 -0.33 -0.04 7.28 6.89 1p5wA1 PHE 345 HE2 -0.07 0.06 -0.10 -0.04 7.38 7.23 1p5wA1 PHE 345 HZ -0.17 0.03 -0.05 -0.04 7.32 7.09 1p5wA1 GLU 346 H -0.61 0.64 0.32 -0.55 8.60 8.41 1p5wA1 GLU 346 HA -0.17 0.15 0.89 -0.75 4.29 4.41 1p5wA1 GLU 346 HB2 -0.82 0.03 -0.01 -0.04 2.09 1.25 1p5wA1 GLU 346 HB3 -0.19 -0.03 0.10 -0.04 1.99 1.82 1p5wA1 GLU 346 HG2 -0.10 0.03 -0.13 -0.04 2.34 2.10 1p5wA1 GLU 346 HG3 -0.20 -0.00 -0.18 -0.04 2.34 1.91 1p5wA1 ALA 347 H -0.11 0.24 0.18 -0.55 8.40 8.17 1p5wA1 ALA 347 HA 0.00 0.31 0.87 -0.75 4.34 4.76 1p5wA1 ALA 347 HB3 0.01 0.00 -0.13 -0.04 1.41 1.25 1p5wA1 SER 348 H 0.22 0.34 0.13 -0.55 8.46 8.60 1p5wA1 SER 348 HA 0.05 0.22 0.87 -0.75 4.49 4.88 1p5wA1 SER 348 HB2 0.18 0.07 -0.03 -0.04 3.95 4.13 1p5wA1 SER 348 HB3 0.06 0.01 0.11 -0.04 3.93 4.08 1p5wA1 THR 349 H -0.04 0.15 0.16 -0.55 8.28 8.00 1p5wA1 THR 349 HA -0.06 0.06 0.38 -0.75 4.39 4.02 1p5wA1 THR 349 HB -0.10 -0.02 0.19 -0.04 4.32 4.35 1p5wA1 THR 349 HG23 -0.24 0.01 -0.10 -0.04 1.22 0.84 1p5wA1 GLN 350 H -0.10 0.01 -0.37 -0.55 8.47 7.47 1p5wA1 GLN 350 HA -0.24 0.16 1.26 -0.75 4.36 4.79 1p5wA1 GLN 350 HB2 -0.44 -0.02 0.04 -0.04 2.15 1.69 1p5wA1 GLN 350 HB3 -1.05 0.05 0.20 -0.04 2.02 1.18 1p5wA1 GLN 350 HG2 -1.44 0.61 0.20 -0.04 2.40 1.73 1p5wA1 GLN 350 HG3 -0.54 -0.25 -0.39 -0.04 2.39 1.17 1p5wA1 GLN 350 HE21 -0.38 0.02 -0.00 -0.04 6.97 6.57 1p5wA1 GLN 350 HE22 -0.42 -0.05 -0.02 -0.04 7.69 7.16 1p5wA1 GLY 351 H 0.08 0.26 0.05 -0.55 8.43 8.26 1p5wA1 GLY 351 HA2 0.14 -0.02 0.27 -0.51 4.01 3.90 1p5wA1 GLY 351 HA3 0.23 0.30 0.96 -0.51 4.01 4.98 1p5wA1 PRO 352 HA 0.01 0.31 0.77 -0.51 4.44 5.03 1p5wA1 PRO 352 HB2 0.12 -0.01 -0.06 -0.04 2.28 2.28 1p5wA1 PRO 352 HB3 0.04 -0.02 -0.01 -0.04 2.02 1.99 1p5wA1 PRO 352 HG2 0.12 0.09 -0.01 -0.04 2.03 2.18 1p5wA1 PRO 352 HG3 0.03 -0.01 -0.02 -0.04 2.03 2.00 1p5wA1 PRO 352 HD2 0.15 0.13 0.18 -0.04 3.68 4.10 1p5wA1 PRO 352 HD3 0.09 0.07 0.14 -0.04 3.65 3.91 1p5wA1 PHE 353 H -0.31 0.57 0.38 -0.55 8.34 8.43 1p5wA1 PHE 353 HA 0.12 0.11 0.57 -0.75 4.62 4.66 1p5wA1 PHE 353 HB2 -0.00 0.02 0.05 -0.04 3.15 3.18 1p5wA1 PHE 353 HB3 0.04 0.13 -0.14 -0.04 3.06 3.05 1p5wA1 PHE 353 HD2 -0.01 0.21 -0.31 -0.04 7.28 7.14 1p5wA1 PHE 353 HE2 -0.01 -0.08 -0.15 -0.04 7.38 7.10 1p5wA1 PHE 353 HZ -0.00 -0.04 -0.14 -0.04 7.32 7.09 1p5wA1 LYS 354 H 0.01 0.15 0.14 -0.55 8.42 8.16 1p5wA1 LYS 354 HA -0.85 0.15 0.62 -0.75 4.32 3.48 1p5wA1 LYS 354 HB2 -0.31 -0.02 0.14 -0.04 1.87 1.64 1p5wA1 LYS 354 HB3 -0.20 0.01 -0.02 -0.04 1.79 1.54 1p5wA1 LYS 354 HG2 -1.24 -0.01 0.01 -0.04 1.46 0.17 1p5wA1 LYS 354 HG3 -0.52 -0.02 0.01 -0.04 1.46 0.89 1p5wA1 LYS 354 HD2 -0.24 0.27 -0.12 -0.04 1.69 1.56 1p5wA1 LYS 354 HD3 -0.27 -0.17 0.07 -0.04 1.68 1.27 1p5wA1 LYS 354 HE2 -0.19 -0.03 -0.02 -0.04 2.99 2.72 1p5wA1 LYS 354 HE3 -0.12 -0.03 -0.14 -0.04 2.99 2.66 1p5wA1 THR 355 H -0.27 0.64 0.38 -0.55 8.28 8.47 1p5wA1 THR 355 HA 0.07 0.05 0.53 -0.75 4.39 4.28 1p5wA1 THR 355 HB -0.04 -0.02 0.20 -0.04 4.32 4.42 1p5wA1 THR 355 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1p5wA1 PRO 356 HA 0.01 0.05 0.54 -0.51 4.44 4.52 1p5wA1 PRO 356 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 1p5wA1 PRO 356 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 1p5wA1 PRO 356 HG2 0.04 -0.01 0.06 -0.04 2.03 2.07 1p5wA1 PRO 356 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 1p5wA1 PRO 356 HD2 0.10 -0.00 0.25 -0.04 3.68 4.00 1p5wA1 PRO 356 HD3 0.11 0.33 0.30 -0.04 3.65 4.35 1p5wA1 ILE 357 H 0.03 0.17 0.18 -0.55 8.25 8.07 1p5wA1 ILE 357 HA 0.07 0.14 0.86 -0.75 4.18 4.49 1p5wA1 ILE 357 HB 0.02 -0.01 -0.01 -0.04 1.89 1.85 1p5wA1 ILE 357 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.37 1p5wA1 ILE 357 HG13 0.01 -0.00 -0.12 -0.04 1.21 1.06 1p5wA1 ILE 357 HG23 -0.08 -0.02 0.05 -0.04 0.93 0.83 1p5wA1 ILE 357 HD13 0.00 0.07 -0.17 -0.04 0.88 0.74 1p5wA1 ALA 358 H 0.16 0.08 0.12 -0.55 8.40 8.22 1p5wA1 ALA 358 HA 0.08 0.11 0.53 -0.75 4.34 4.30 1p5wA1 ALA 358 HB3 0.21 -0.01 0.03 -0.04 1.41 1.61 1p5wA1 ALA 359 H 0.03 0.05 0.10 -0.55 8.40 8.04 1p5wA1 ALA 359 HA 0.07 0.26 0.99 -0.75 4.34 4.90 1p5wA1 ALA 359 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.33 1p5wA1 GLY 360 H 0.07 0.03 0.03 -0.55 8.43 8.02 1p5wA1 GLY 360 HA2 0.03 -0.00 0.40 -0.51 4.01 3.94 1p5wA1 GLY 360 HA3 0.07 -0.02 0.26 -0.51 4.01 3.81 1p5wA1 ARG 361 HA 0.03 -0.05 0.25 -0.75 4.34 3.82 1p5wA1 ARG 361 HB2 0.00 0.07 0.38 -0.04 1.90 2.31 1p5wA1 ARG 361 HB3 0.00 -0.04 -0.20 -0.04 1.80 1.53 1p5wA1 ARG 361 HG2 0.03 -0.02 -0.12 -0.04 1.67 1.52 1p5wA1 ARG 361 HG3 0.04 -0.08 0.07 -0.04 1.67 1.66 1p5wA1 ARG 361 HD2 0.12 0.15 0.16 -0.04 3.22 3.60 1p5wA1 ARG 361 HD3 0.00 -0.00 0.09 -0.04 3.22 3.27 1p5wA1 GLY 362 H 0.03 0.27 0.13 -0.55 8.43 8.31 1p5wA1 GLY 362 HA2 0.02 -0.09 0.27 -0.51 4.01 3.70 1p5wA1 GLY 362 HA3 0.02 0.20 0.60 -0.51 4.01 4.33 1p5wA1 GLY 363 H 0.01 0.18 0.09 -0.55 8.43 8.17 1p5wA1 GLY 363 HA2 0.02 0.11 0.29 -0.51 4.01 3.91 1p5wA1 GLY 363 HA3 -0.00 0.24 0.98 -0.51 4.01 4.72 1p5wA1 ALA 364 H -0.03 0.22 0.10 -0.55 8.40 8.15 1p5wA1 ALA 364 HA -0.02 0.12 0.41 -0.75 4.34 4.10 1p5wA1 ALA 364 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 1p5wA1 GLN 365 H -0.07 0.08 -0.91 -0.55 8.47 7.02 1p5wA1 GLN 365 HA -0.07 0.18 0.60 -0.75 4.36 4.32 1p5wA1 GLN 365 HB2 -0.30 0.03 0.04 -0.04 2.15 1.87 1p5wA1 GLN 365 HB3 -0.27 0.00 0.13 -0.04 2.02 1.84 1p5wA1 GLN 365 HG2 -0.23 0.08 -0.02 -0.04 2.40 2.20 1p5wA1 GLN 365 HG3 -0.24 -0.09 -0.34 -0.04 2.39 1.67 1p5wA1 GLN 365 HE21 -0.45 -0.00 -0.03 -0.04 6.97 6.44 1p5wA1 GLN 365 HE22 -0.23 0.01 -0.05 -0.04 7.69 7.38 1p5wA1 THR 366 H -0.01 0.32 -0.21 -0.55 8.28 7.82 1p5wA1 THR 366 HA 0.01 0.00 3.24 -0.75 4.39 6.88 1p5wA1 THR 366 HB 0.01 0.10 -0.09 -0.04 4.32 4.29 1p5wA1 THR 366 HG23 0.02 0.36 0.30 -0.04 1.22 1.85 1p5wA1 ASP 367 H 0.02 0.00 0.18 -0.55 8.40 8.05 1p5wA1 ASP 367 HA 0.02 0.09 0.28 -0.75 4.63 4.27 1p5wA1 ASP 367 HB2 0.02 0.18 -0.29 -0.04 2.71 2.57 1p5wA1 ASP 367 HB3 0.02 0.04 0.09 -0.04 2.70 2.82 1p5wA1 GLU 368 H 0.03 0.03 0.19 -0.55 8.60 8.31 1p5wA1 GLU 368 HA 0.04 0.08 0.33 -0.75 4.29 3.99 1p5wA1 GLU 368 HB2 0.05 0.22 0.07 -0.04 2.09 2.39 1p5wA1 GLU 368 HB3 0.06 0.03 0.19 -0.04 1.99 2.22 1p5wA1 GLU 368 HG2 0.06 0.15 0.06 -0.04 2.34 2.57 1p5wA1 GLU 368 HG3 0.05 -0.18 -0.29 -0.04 2.34 1.88 1p5wA1 ASN 369 H 0.03 -0.10 -0.58 -0.55 8.53 7.34 1p5wA1 ASN 369 HA 0.03 0.24 0.76 -0.75 4.76 5.03 1p5wA1 ASN 369 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.83 1p5wA1 ASN 369 HB3 0.03 0.01 -0.06 -0.04 2.79 2.73 1p5wA1 ASN 369 HD21 0.03 -0.02 -0.00 -0.04 7.03 6.99 1p5wA1 ASN 369 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 1p5wA1 GLN 370 H 0.03 -0.03 -0.18 -0.55 8.47 7.74 1p5wA1 GLN 370 HA 0.03 0.19 0.42 -0.75 4.36 4.24 1p5wA1 GLN 370 HB2 0.04 -0.12 -0.10 -0.04 2.15 1.93 1p5wA1 GLN 370 HB3 0.05 0.06 -0.05 -0.04 2.02 2.03 1p5wA1 GLN 370 HG2 0.04 0.05 -0.11 -0.04 2.40 2.33 1p5wA1 GLN 370 HG3 0.03 -0.03 -0.16 -0.04 2.39 2.19 1p5wA1 GLN 370 HE21 0.04 -0.01 -0.09 -0.04 6.97 6.86 1p5wA1 GLN 370 HE22 0.04 0.01 -0.09 -0.04 7.69 7.60 1p5wA1 ALA 371 H 0.03 -0.28 -0.30 -0.55 8.40 7.31 1p5wA1 ALA 371 HA 0.04 -0.04 0.22 -0.75 4.34 3.80 1p5wA1 ALA 371 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.33 1p5wA1 ALA 372 H 0.02 -0.04 -0.05 -0.55 8.40 7.78 1p5wA1 ALA 372 HA 0.01 0.23 0.72 -0.75 4.34 4.54 1p5wA1 ALA 372 HB3 -0.07 -0.00 0.15 -0.04 1.41 1.46 1p5wA1 ASP 373 H -0.07 0.09 0.15 -0.55 8.40 8.02 1p5wA1 ASP 373 HA 0.22 0.12 0.62 -0.75 4.63 4.84 1p5wA1 ASP 373 HB2 0.11 -0.04 0.14 -0.04 2.71 2.87 1p5wA1 ASP 373 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 1p5wA1 GLY 374 H 0.09 0.17 0.08 -0.55 8.43 8.22 1p5wA1 GLY 374 HA2 0.04 -0.03 0.22 -0.51 4.01 3.74 1p5wA1 GLY 374 HA3 0.03 0.37 0.80 -0.51 4.01 4.70 1p5wA1 ASN 375 H 0.06 0.20 -0.36 -0.55 8.53 7.88 1p5wA1 ASN 375 HA 0.12 0.13 0.62 -0.75 4.76 4.87 1p5wA1 ASN 375 HB2 0.07 0.03 -0.03 -0.04 2.88 2.91 1p5wA1 ASN 375 HB3 0.10 0.10 -0.11 -0.04 2.79 2.84 1p5wA1 ASN 375 HD21 0.04 0.19 0.01 -0.04 7.03 7.23 1p5wA1 ASN 375 HD22 0.05 -0.18 -0.09 -0.04 7.74 7.48 1p5wA1 PRO 376 HA -0.05 0.04 0.49 -0.51 4.44 4.42 1p5wA1 PRO 376 HB2 -0.07 -0.01 -0.01 -0.04 2.28 2.15 1p5wA1 PRO 376 HB3 0.02 0.11 0.13 -0.04 2.02 2.23 1p5wA1 PRO 376 HG2 0.37 -0.16 0.17 -0.04 2.03 2.36 1p5wA1 PRO 376 HG3 0.20 0.06 0.11 -0.04 2.03 2.35 1p5wA1 PRO 376 HD2 0.24 0.20 0.37 -0.04 3.68 4.45 1p5wA1 PRO 376 HD3 0.13 0.29 0.33 -0.04 3.65 4.35 1p5wA1 ARG 377 H -0.21 0.22 0.19 -0.55 8.46 8.11 1p5wA1 ARG 377 HA -0.13 0.22 1.17 -0.75 4.34 4.84 1p5wA1 ARG 377 HB2 -0.04 0.06 -0.07 -0.04 1.90 1.82 1p5wA1 ARG 377 HB3 -0.10 -0.02 0.13 -0.04 1.80 1.76 1p5wA1 ARG 377 HG2 -0.09 -0.00 -0.27 -0.04 1.67 1.27 1p5wA1 ARG 377 HG3 -0.06 -0.02 -0.23 -0.04 1.67 1.31 1p5wA1 ARG 377 HD2 0.00 0.03 -0.09 -0.04 3.22 3.12 1p5wA1 ARG 377 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.07 1p5wA1 TYR 378 H -0.44 0.51 0.30 -0.55 8.29 8.10 1p5wA1 TYR 378 HA -0.14 0.19 0.94 -0.75 4.56 4.81 1p5wA1 TYR 378 HB2 -1.14 -0.05 0.06 -0.04 3.06 1.89 1p5wA1 TYR 378 HB3 -0.11 0.06 -0.07 -0.04 2.98 2.83 1p5wA1 TYR 378 HD2 -0.31 0.06 -0.12 -0.04 7.15 6.74 1p5wA1 TYR 378 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.72 1p5wA1 ALA 379 H 0.06 0.29 0.22 -0.55 8.40 8.43 1p5wA1 ALA 379 HA -0.10 0.32 0.95 -0.75 4.34 4.76 1p5wA1 ALA 379 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 1p5wA1 PHE 380 H -0.56 0.61 0.34 -0.55 8.34 8.18 1p5wA1 PHE 380 HA -0.01 0.16 0.70 -0.75 4.62 4.72 1p5wA1 PHE 380 HB2 0.03 -0.08 0.01 -0.04 3.15 3.07 1p5wA1 PHE 380 HB3 0.00 0.11 -0.16 -0.04 3.06 2.97 1p5wA1 PHE 380 HD2 0.07 -0.05 -0.61 -0.04 7.28 6.66 1p5wA1 PHE 380 HE2 0.22 0.00 -0.35 -0.04 7.38 7.21 1p5wA1 PHE 380 HZ 0.32 -0.04 -0.19 -0.04 7.32 7.37 1p5wA1 GLY 381 H 0.23 0.18 0.13 -0.55 8.43 8.42 1p5wA1 GLY 381 HA2 0.01 0.22 0.63 -0.51 4.01 4.35 1p5wA1 GLY 381 HA3 0.07 0.04 0.38 -0.51 4.01 3.99 1p5wA1 ARG 382 H 0.01 0.22 0.14 -0.55 8.46 8.28 1p5wA1 ARG 382 HA 0.06 0.15 0.46 -0.75 4.34 4.27 1p5wA1 ARG 382 HB2 -0.04 -0.02 0.11 -0.04 1.90 1.91 1p5wA1 ARG 382 HB3 -0.03 0.03 0.06 -0.04 1.80 1.81 1p5wA1 ARG 382 HG2 0.00 0.14 -0.15 -0.04 1.67 1.62 1p5wA1 ARG 382 HG3 -0.01 -0.10 0.02 -0.04 1.67 1.54 1p5wA1 ARG 382 HD2 -0.03 -0.10 0.05 -0.04 3.22 3.09 1p5wA1 ARG 382 HD3 -0.03 0.20 0.11 -0.04 3.22 3.46 1p5wA1 GLN 383 H -0.10 0.08 -0.10 -0.55 8.47 7.80 1p5wA1 GLN 383 HA -0.17 0.12 0.48 -0.75 4.36 4.04 1p5wA1 GLN 383 HB2 -0.43 -0.02 0.04 -0.04 2.15 1.70 1p5wA1 GLN 383 HB3 -0.91 0.06 -0.09 -0.04 2.02 1.04 1p5wA1 GLN 383 HG2 -0.19 0.04 0.07 -0.04 2.40 2.27 1p5wA1 GLN 383 HG3 -0.16 -0.02 0.05 -0.04 2.39 2.21 1p5wA1 GLN 383 HE21 -0.12 0.04 0.07 -0.04 6.97 6.92 1p5wA1 GLN 383 HE22 -0.11 0.01 0.01 -0.04 7.69 7.55 1p5wA1 HIS 384 H -0.08 0.14 -0.58 -0.55 8.41 7.34 1p5wA1 HIS 384 HA -1.03 0.25 1.05 -0.75 4.63 4.16 1p5wA1 HIS 384 HB2 -0.25 -0.03 0.02 -0.04 3.26 2.97 1p5wA1 HIS 384 HB3 -1.11 0.02 0.05 -0.04 3.20 2.13 1p5wA1 HIS 384 HD2 -0.12 -0.17 -0.06 -0.04 6.97 6.57 1p5wA1 HIS 384 HE1 -0.21 0.27 -0.55 -0.04 7.75 7.22 1p5wA1 GLY 385 H 0.14 0.28 -0.25 -0.55 8.43 8.05 1p5wA1 GLY 385 HA2 0.19 -0.16 0.29 -0.51 4.01 3.82 1p5wA1 GLY 385 HA3 0.16 0.37 1.00 -0.51 4.01 5.03 1p5wA1 GLN 386 H 0.27 0.33 0.03 -0.55 8.47 8.55 1p5wA1 GLN 386 HA 0.17 0.06 0.59 -0.75 4.36 4.43 1p5wA1 GLN 386 HB2 -0.02 0.08 -0.08 -0.04 2.15 2.09 1p5wA1 GLN 386 HB3 0.07 -0.11 -0.55 -0.04 2.02 1.39 1p5wA1 GLN 386 HG2 0.02 0.17 -0.23 -0.04 2.40 2.31 1p5wA1 GLN 386 HG3 0.00 -0.12 0.05 -0.04 2.39 2.28 1p5wA1 GLN 386 HE21 -0.07 0.41 -0.07 -0.04 6.97 7.20 1p5wA1 GLN 386 HE22 -0.06 -0.11 -0.10 -0.04 7.69 7.38 1p5wA1 LYS 387 H 0.07 0.09 0.14 -0.55 8.42 8.18 1p5wA1 LYS 387 HA 0.08 0.27 0.52 -0.75 4.32 4.43 1p5wA1 LYS 387 HB2 0.05 0.04 0.16 -0.04 1.87 2.08 1p5wA1 LYS 387 HB3 0.03 -0.02 0.15 -0.04 1.79 1.90 1p5wA1 LYS 387 HG2 0.02 -0.24 -0.07 -0.04 1.46 1.12 1p5wA1 LYS 387 HG3 0.04 0.06 -0.01 -0.04 1.46 1.51 1p5wA1 LYS 387 HD2 0.03 0.05 0.00 -0.04 1.69 1.73 1p5wA1 LYS 387 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1p5wA1 LYS 387 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.85 1p5wA1 LYS 387 HE3 0.02 0.05 -0.03 -0.04 2.99 2.98 1p5wA1 THR 388 H 0.01 0.48 0.46 -0.55 8.28 8.68 1p5wA1 THR 388 HA -0.02 0.13 0.45 -0.75 4.39 4.19 1p5wA1 THR 388 HB -0.10 0.03 0.12 -0.04 4.32 4.33 1p5wA1 THR 388 HG23 -0.21 0.09 0.09 -0.04 1.22 1.15 1p5wA1 THR 389 H -0.00 -0.02 -0.22 -0.55 8.28 7.49 1p5wA1 THR 389 HA -0.02 0.22 0.60 -0.75 4.39 4.44 1p5wA1 THR 389 HB -0.01 0.01 0.11 -0.04 4.32 4.39 1p5wA1 THR 389 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 1p5wA1 THR 390 H -0.00 0.40 -0.48 -0.55 8.28 7.65 1p5wA1 THR 390 HA -0.01 -0.03 0.58 -0.75 4.39 4.19 1p5wA1 THR 390 HB -0.00 0.26 0.11 -0.04 4.32 4.65 1p5wA1 THR 390 HG23 -0.01 -0.01 -0.16 -0.04 1.22 0.99 1p5wA1 THR 391 H -0.01 0.03 0.19 -0.55 8.28 7.94 1p5wA1 THR 391 HA -0.02 0.20 0.73 -0.75 4.39 4.55 1p5wA1 THR 391 HB -0.02 -0.09 0.11 -0.04 4.32 4.28 1p5wA1 THR 391 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 1p5wA1 GLY 392 H -0.02 0.06 0.10 -0.55 8.43 8.02 1p5wA1 GLY 392 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.83 1p5wA1 GLY 392 HA3 -0.02 0.17 0.69 -0.51 4.01 4.34 1p5wA1 GLU 393 H -0.02 0.10 0.09 -0.55 8.60 8.22 1p5wA1 GLU 393 HA -0.03 0.27 0.77 -0.75 4.29 4.55 1p5wA1 GLU 393 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1p5wA1 GLU 393 HB3 -0.02 0.05 0.17 -0.04 1.99 2.15 1p5wA1 GLU 393 HG2 -0.02 0.07 -0.17 -0.04 2.34 2.18 1p5wA1 GLU 393 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.17 1p5wA1 THR 394 H -0.03 0.14 -0.46 -0.55 8.28 7.38 1p5wA1 THR 394 HA -0.03 0.15 0.71 -0.75 4.39 4.45 1p5wA1 THR 394 HB -0.03 0.00 0.06 -0.04 4.32 4.31 1p5wA1 THR 394 HG23 -0.04 0.06 -0.06 -0.04 1.22 1.14 1p5wA1 PRO 395 HA -0.11 0.10 0.47 -0.51 4.44 4.39 1p5wA1 PRO 395 HB2 -0.16 0.03 0.02 -0.04 2.28 2.13 1p5wA1 PRO 395 HB3 -0.07 -0.00 -0.06 -0.04 2.02 1.84 1p5wA1 PRO 395 HG2 -0.09 0.01 -0.09 -0.04 2.03 1.82 1p5wA1 PRO 395 HG3 -0.06 0.04 -0.02 -0.04 2.03 1.95 1p5wA1 PRO 395 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1p5wA1 PRO 395 HD3 -0.04 0.22 0.17 -0.04 3.65 3.96 1p5wA1 GLU 396 H -0.41 0.65 0.37 -0.55 8.60 8.65 1p5wA1 GLU 396 HA -0.19 0.09 0.76 -0.75 4.29 4.19 1p5wA1 GLU 396 HB2 -0.20 -0.06 0.10 -0.04 2.09 1.88 1p5wA1 GLU 396 HB3 -0.96 0.05 0.07 -0.04 1.99 1.11 1p5wA1 GLU 396 HG2 0.09 0.01 -0.05 -0.04 2.34 2.35 1p5wA1 GLU 396 HG3 -0.14 0.09 -0.13 -0.04 2.34 2.13 1p5wA1 ARG 397 H -0.09 0.17 0.22 -0.55 8.46 8.21 1p5wA1 ARG 397 HA -0.08 0.44 1.06 -0.75 4.34 5.01 1p5wA1 ARG 397 HB2 -0.03 -0.07 -0.05 -0.04 1.90 1.71 1p5wA1 ARG 397 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.73 1p5wA1 ARG 397 HG2 -0.10 0.02 -0.09 -0.04 1.67 1.46 1p5wA1 ARG 397 HG3 -0.14 -0.07 -0.77 -0.04 1.67 0.64 1p5wA1 ARG 397 HD2 -0.04 -0.01 -0.12 -0.04 3.22 3.01 1p5wA1 ARG 397 HD3 -0.05 0.00 -0.13 -0.04 3.22 3.00 1p5wA1 PHE 398 H -0.10 0.51 0.28 -0.55 8.34 8.47 1p5wA1 PHE 398 HA -0.04 0.04 0.45 -0.75 4.62 4.31 1p5wA1 PHE 398 HB2 -0.47 -0.01 0.08 -0.04 3.15 2.71 1p5wA1 PHE 398 HB3 -0.00 0.15 -0.12 -0.04 3.06 3.05 1p5wA1 PHE 398 HD2 -0.03 0.05 -0.45 -0.04 7.28 6.80 1p5wA1 PHE 398 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.15 1p5wA1 PHE 398 HZ -0.44 -0.04 -0.18 -0.04 7.32 6.62 1p5wA1 THR 399 H 0.09 0.18 0.14 -0.55 8.28 8.14 1p5wA1 THR 399 HA 0.02 0.29 1.09 -0.75 4.39 5.03 1p5wA1 THR 399 HB 0.06 -0.10 0.14 -0.04 4.32 4.38 1p5wA1 THR 399 HG23 0.07 0.03 -0.32 -0.04 1.22 0.97 1p5wA1 TYR 400 H 0.30 0.65 0.17 -0.55 8.29 8.86 1p5wA1 TYR 400 HA 0.22 -0.01 0.53 -0.75 4.56 4.54 1p5wA1 TYR 400 HB2 0.51 -0.02 -0.01 -0.04 3.06 3.50 1p5wA1 TYR 400 HB3 0.27 0.07 0.14 -0.04 2.98 3.43 1p5wA1 TYR 400 HD2 0.25 -0.02 -0.22 -0.04 7.15 7.13 1p5wA1 TYR 400 HE2 0.10 0.05 -0.08 -0.04 6.85 6.88 1p5wA1 ILE 401 H -0.22 0.16 0.13 -0.55 8.25 7.77 1p5wA1 ILE 401 HA 0.05 0.21 0.99 -0.75 4.18 4.68 1p5wA1 ILE 401 HB -0.07 -0.04 0.21 -0.04 1.89 1.94 1p5wA1 ILE 401 HG12 0.04 0.12 -0.10 -0.04 1.49 1.52 1p5wA1 ILE 401 HG13 0.03 0.20 -0.17 -0.04 1.21 1.23 1p5wA1 ILE 401 HG23 -0.00 0.05 0.04 -0.04 0.93 0.97 1p5wA1 ILE 401 HD13 0.03 -0.02 0.13 -0.04 0.88 0.98 1p5wA1 ALA 402 H 0.16 0.21 0.06 -0.55 8.40 8.28 1p5wA1 ALA 402 HA 0.05 -0.03 0.34 -0.75 4.34 3.96 1p5wA1 ALA 402 HB3 0.22 0.01 0.11 -0.04 1.41 1.71 1p5wA1 HIS 403 H 0.02 0.07 0.14 -0.55 8.41 8.10 1p5wA1 HIS 403 HA -0.11 0.09 0.43 -0.75 4.63 4.28 1p5wA1 HIS 403 HB2 -0.16 0.01 0.04 -0.04 3.26 3.12 1p5wA1 HIS 403 HB3 -0.85 0.06 -0.00 -0.04 3.20 2.37 1p5wA1 HIS 403 HD2 -0.03 -0.03 -0.34 -0.04 6.97 6.54 1p5wA1 HIS 403 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.56 1p5wA1 GLN 404 H 0.14 -0.05 -0.29 -0.55 8.47 7.73 1p5wA1 GLN 404 HA 0.27 0.28 0.56 -0.75 4.36 4.72 1p5wA1 GLN 404 HB2 0.16 -0.01 0.02 -0.04 2.15 2.28 1p5wA1 GLN 404 HB3 0.20 -0.01 0.09 -0.04 2.02 2.26 1p5wA1 GLN 404 HG2 0.13 -0.08 0.00 -0.04 2.40 2.42 1p5wA1 GLN 404 HG3 0.11 -0.08 -0.22 -0.04 2.39 2.16 1p5wA1 GLN 404 HE21 0.10 0.19 -0.13 -0.04 6.97 7.09 1p5wA1 GLN 404 HE22 0.12 -0.08 -0.01 -0.04 7.69 7.68 1p5wA1 ASP 405 H 0.22 0.48 0.17 -0.55 8.40 8.72 1p5wA1 ASP 405 HA 0.10 0.06 0.63 -0.75 4.63 4.67 1p5wA1 ASP 405 HB2 0.20 0.11 0.18 -0.04 2.71 3.16 1p5wA1 ASP 405 HB3 0.13 -0.06 0.01 -0.04 2.70 2.75 1p5wA1 THR 406 H 0.08 0.23 -0.08 -0.55 8.28 7.95 1p5wA1 THR 406 HA 0.06 0.22 0.69 -0.75 4.39 4.61 1p5wA1 THR 406 HB 0.07 -0.04 0.15 -0.04 4.32 4.46 1p5wA1 THR 406 HG23 0.07 -0.02 -0.29 -0.04 1.22 0.94 1p5wA1 GLY 407 H 0.05 -0.05 -0.06 -0.55 8.43 7.83 1p5wA1 GLY 407 HA2 -0.02 0.19 0.62 -0.51 4.01 4.30 1p5wA1 GLY 407 HA3 0.01 0.20 0.28 -0.51 4.01 3.99 1p5wA1 ARG 408 H -0.04 0.37 0.26 -0.55 8.46 8.50 1p5wA1 ARG 408 HA 0.04 0.16 0.83 -0.75 4.34 4.60 1p5wA1 ARG 408 HB2 -0.09 0.05 0.04 -0.04 1.90 1.86 1p5wA1 ARG 408 HB3 -0.02 -0.08 -0.09 -0.04 1.80 1.56 1p5wA1 ARG 408 HG2 -0.06 0.09 -0.46 -0.04 1.67 1.20 1p5wA1 ARG 408 HG3 -0.04 -0.08 -0.28 -0.04 1.67 1.23 1p5wA1 ARG 408 HD2 0.03 -0.08 -0.11 -0.04 3.22 3.02 1p5wA1 ARG 408 HD3 0.03 -0.02 0.10 -0.04 3.22 3.28 1p5wA1 TYR 409 H 0.13 0.22 0.00 -0.55 8.29 8.09 1p5wA1 TYR 409 HA -0.05 0.23 0.83 -0.75 4.56 4.81 1p5wA1 TYR 409 HB2 0.01 0.06 0.01 -0.04 3.06 3.10 1p5wA1 TYR 409 HB3 0.02 -0.01 0.19 -0.04 2.98 3.14 1p5wA1 TYR 409 HD2 0.01 0.07 0.05 -0.04 7.15 7.24 1p5wA1 TYR 409 HE2 0.02 0.05 -0.04 -0.04 6.85 6.84 1p5wA1 PRO 410 HA -0.11 0.04 0.39 -0.51 4.44 4.26 1p5wA1 PRO 410 HB2 -0.14 0.04 0.02 -0.04 2.28 2.16 1p5wA1 PRO 410 HB3 -0.08 0.01 0.04 -0.04 2.02 1.96 1p5wA1 PRO 410 HG2 -0.76 0.10 0.05 -0.04 2.03 1.38 1p5wA1 PRO 410 HG3 -0.34 0.07 0.01 -0.04 2.03 1.72 1p5wA1 PRO 410 HD2 -0.25 0.07 0.17 -0.04 3.68 3.63 1p5wA1 PRO 410 HD3 -0.15 0.46 -0.07 -0.04 3.65 3.84 1p5wA1 GLU 411 H -0.63 0.14 -0.22 -0.55 8.60 7.34 1p5wA1 GLU 411 HA -0.18 0.05 0.35 -0.75 4.29 3.75 1p5wA1 GLU 411 HB2 -1.52 -0.02 -0.00 -0.04 2.09 0.50 1p5wA1 GLU 411 HB3 -0.26 0.02 0.02 -0.04 1.99 1.73 1p5wA1 GLU 411 HG2 -0.14 0.02 0.01 -0.04 2.34 2.19 1p5wA1 GLU 411 HG3 -0.17 0.03 0.03 -0.04 2.34 2.18 1p5wA1 GLY 412 H -0.24 0.45 -0.49 -0.55 8.43 7.60 1p5wA1 GLY 412 HA2 0.17 0.09 0.65 -0.51 4.01 4.41 1p5wA1 GLY 412 HA3 0.23 -0.06 0.30 -0.51 4.01 3.98 1p5wA1 ASP 413 H 0.03 0.55 -0.08 -0.55 8.40 8.36 1p5wA1 ASP 413 HA 0.06 0.07 0.56 -0.75 4.63 4.57 1p5wA1 ASP 413 HB2 -0.04 0.04 0.08 -0.04 2.71 2.74 1p5wA1 ASP 413 HB3 0.05 -0.06 0.09 -0.04 2.70 2.74 1p5wA1 TRP 414 H -0.03 0.29 0.23 -0.55 7.97 7.92 1p5wA1 TRP 414 HA 0.16 0.11 0.46 -0.75 4.62 4.59 1p5wA1 TRP 414 HB2 0.03 -0.06 0.13 -0.04 3.23 3.28 1p5wA1 TRP 414 HB3 0.05 0.27 -0.25 -0.04 3.23 3.26 1p5wA1 TRP 414 HD1 0.00 -0.05 -0.49 -0.04 7.22 6.64 1p5wA1 TRP 414 HE1 0.07 -0.04 -0.15 -0.04 10.20 10.03 1p5wA1 TRP 414 HE3 0.05 0.25 -0.22 -0.04 7.59 7.63 1p5wA1 TRP 414 HZ2 0.08 -0.04 -0.06 -0.04 7.44 7.37 1p5wA1 TRP 414 HZ3 0.05 0.04 0.01 -0.04 7.13 7.19 1p5wA1 TRP 414 HH2 0.05 -0.05 -0.03 -0.04 7.19 7.12 1p5wA1 ILE 415 H 0.17 0.48 0.29 -0.55 8.25 8.65 1p5wA1 ILE 415 HA -0.09 0.19 0.95 -0.75 4.18 4.47 1p5wA1 ILE 415 HB -0.40 -0.02 0.12 -0.04 1.89 1.54 1p5wA1 ILE 415 HG12 -0.20 0.12 -0.04 -0.04 1.49 1.33 1p5wA1 ILE 415 HG13 -0.58 -0.09 -0.42 -0.04 1.21 0.08 1p5wA1 ILE 415 HG23 -0.10 -0.00 -0.18 -0.04 0.93 0.61 1p5wA1 ILE 415 HD13 -0.57 -0.00 -0.08 -0.04 0.88 0.19 1p5wA1 GLN 416 H 0.13 0.25 0.17 -0.55 8.47 8.47 1p5wA1 GLN 416 HA 0.11 0.25 1.17 -0.75 4.36 5.14 1p5wA1 GLN 416 HB2 0.14 0.08 0.18 -0.04 2.15 2.51 1p5wA1 GLN 416 HB3 0.33 -0.06 -0.12 -0.04 2.02 2.13 1p5wA1 GLN 416 HG2 0.41 -0.03 0.01 -0.04 2.40 2.75 1p5wA1 GLN 416 HG3 0.35 0.11 -0.15 -0.04 2.39 2.66 1p5wA1 GLN 416 HE21 -0.43 -0.06 -0.14 -0.04 6.97 6.30 1p5wA1 GLN 416 HE22 -0.07 -0.01 -0.11 -0.04 7.69 7.45 1p5wA1 ASN 417 H 0.07 0.68 0.30 -0.55 8.53 9.03 1p5wA1 ASN 417 HA 0.05 0.03 0.43 -0.75 4.76 4.52 1p5wA1 ASN 417 HB2 0.04 0.10 0.21 -0.04 2.88 3.18 1p5wA1 ASN 417 HB3 0.05 -0.04 0.18 -0.04 2.79 2.95 1p5wA1 ASN 417 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 1p5wA1 ASN 417 HD22 0.02 0.09 0.06 -0.04 7.74 7.87 1p5wA1 ILE 418 H 0.06 0.14 0.20 -0.55 8.25 8.10 1p5wA1 ILE 418 HA 0.09 0.15 0.38 -0.75 4.18 4.05 1p5wA1 ILE 418 HB 0.04 0.03 0.17 -0.04 1.89 2.09 1p5wA1 ILE 418 HG12 0.02 0.01 0.01 -0.04 1.49 1.49 1p5wA1 ILE 418 HG13 0.04 0.01 -0.09 -0.04 1.21 1.12 1p5wA1 ILE 418 HG23 0.04 -0.00 -0.02 -0.04 0.93 0.91 1p5wA1 ILE 418 HD13 0.01 0.01 0.09 -0.04 0.88 0.96 1p5wA1 ASN 419 H 0.08 0.01 -0.31 -0.55 8.53 7.77 1p5wA1 ASN 419 HA 0.09 0.10 0.33 -0.75 4.76 4.52 1p5wA1 ASN 419 HB2 0.06 -0.05 -0.00 -0.04 2.88 2.85 1p5wA1 ASN 419 HB3 0.06 0.03 -0.01 -0.04 2.79 2.84 1p5wA1 ASN 419 HD21 0.03 0.03 0.00 -0.04 7.03 7.05 1p5wA1 ASN 419 HD22 0.04 -0.02 0.01 -0.04 7.74 7.72 1p5wA1 PHE 420 H 0.22 0.45 -0.51 -0.55 8.34 7.94 1p5wA1 PHE 420 HA 0.08 0.02 0.19 -0.75 4.62 4.15 1p5wA1 PHE 420 HB2 0.07 0.14 -0.13 -0.04 3.15 3.19 1p5wA1 PHE 420 HB3 0.08 0.03 0.03 -0.04 3.06 3.16 1p5wA1 PHE 420 HD2 0.15 0.03 0.02 -0.04 7.28 7.43 1p5wA1 PHE 420 HE2 0.20 -0.02 -0.03 -0.04 7.38 7.48 1p5wA1 PHE 420 HZ 0.11 -0.02 -0.06 -0.04 7.32 7.31 1p5wA1 ASN 421 H 0.03 0.04 -0.25 -0.55 8.53 7.81 1p5wA1 ASN 421 HA 0.03 0.17 0.74 -0.75 4.76 4.94 1p5wA1 ASN 421 HB2 0.01 -0.11 0.07 -0.04 2.88 2.81 1p5wA1 ASN 421 HB3 0.00 0.04 -0.06 -0.04 2.79 2.73 1p5wA1 ASN 421 HD21 0.04 0.02 -0.05 -0.04 7.03 7.00 1p5wA1 ASN 421 HD22 0.03 -0.09 -0.06 -0.04 7.74 7.58 1p5wA1 LEU 422 H -0.06 0.23 0.05 -0.55 8.37 8.04 1p5wA1 LEU 422 HA -0.13 0.21 0.24 -0.75 4.35 3.91 1p5wA1 LEU 422 HB2 -0.23 -0.08 0.04 -0.04 1.64 1.33 1p5wA1 LEU 422 HB3 -0.38 0.01 -0.25 -0.04 1.64 0.98 1p5wA1 LEU 422 HG -0.24 0.01 -0.14 -0.04 1.64 1.23 1p5wA1 LEU 422 HD13 -0.54 -0.00 -0.08 -0.04 0.93 0.26 1p5wA1 LEU 422 HD23 -0.18 0.00 -0.03 -0.04 0.89 0.64 1p5wA1 PRO 423 HA -0.15 -0.02 0.35 -0.51 4.44 4.12 1p5wA1 PRO 423 HB2 -0.09 0.09 -0.05 -0.04 2.28 2.19 1p5wA1 PRO 423 HB3 -0.09 0.02 0.09 -0.04 2.02 1.99 1p5wA1 PRO 423 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 1p5wA1 PRO 423 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 1p5wA1 PRO 423 HD2 -0.03 0.16 0.31 -0.04 3.68 4.08 1p5wA1 PRO 423 HD3 -0.05 0.05 0.23 -0.04 3.65 3.84 1p5wA1 VAL 424 H -0.16 0.08 0.09 -0.55 8.24 7.70 1p5wA1 VAL 424 HA -0.09 0.25 0.52 -0.75 4.13 4.05 1p5wA1 VAL 424 HB -0.14 -0.02 0.02 -0.04 2.12 1.93 1p5wA1 VAL 424 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.65 1p5wA1 VAL 424 HG23 -0.04 0.06 -0.15 -0.04 0.95 0.78 1p5wA1 THR 425 H -0.04 0.13 0.19 -0.55 8.28 8.01 1p5wA1 THR 425 HA -0.04 0.14 0.55 -0.75 4.39 4.29 1p5wA1 THR 425 HB -0.02 -0.07 0.10 -0.04 4.32 4.29 1p5wA1 THR 425 HG23 -0.02 -0.08 0.03 -0.04 1.22 1.11 1p5wA1 ASN 426 H -0.03 0.17 0.16 -0.55 8.53 8.29 1p5wA1 ASN 426 HA -0.03 0.12 0.34 -0.75 4.76 4.43 1p5wA1 ASN 426 HB2 -0.03 0.04 0.14 -0.04 2.88 2.99 1p5wA1 ASN 426 HB3 -0.02 -0.06 0.15 -0.04 2.79 2.82 1p5wA1 ASN 426 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 1p5wA1 ASN 426 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.56 1p5wA1 ASP 427 H -0.01 0.03 -0.14 -0.55 8.40 7.73 1p5wA1 ASP 427 HA -0.01 0.17 0.51 -0.75 4.63 4.55 1p5wA1 ASP 427 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 1p5wA1 ASP 427 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76 1p5wA1 ASN 428 H -0.01 0.27 -0.50 -0.55 8.53 7.75 1p5wA1 ASN 428 HA 0.01 0.19 0.88 -0.75 4.76 5.08 1p5wA1 ASN 428 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.94 1p5wA1 ASN 428 HB3 0.01 -0.09 0.24 -0.04 2.79 2.92 1p5wA1 ASN 428 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 1p5wA1 ASN 428 HD22 -0.00 0.02 0.05 -0.04 7.74 7.76 1p5wA1 VAL 429 H -0.01 0.48 -0.18 -0.55 8.24 7.98 1p5wA1 VAL 429 HA 0.06 0.22 1.05 -0.75 4.13 4.70 1p5wA1 VAL 429 HB -0.02 -0.06 -0.21 -0.04 2.12 1.78 1p5wA1 VAL 429 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 1p5wA1 VAL 429 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 1p5wA1 LEU 430 H 0.04 0.67 0.31 -0.55 8.37 8.85 1p5wA1 LEU 430 HA -0.01 0.15 0.91 -0.75 4.35 4.64 1p5wA1 LEU 430 HB2 -0.11 0.02 -0.05 -0.04 1.64 1.45 1p5wA1 LEU 430 HB3 -0.31 -0.07 0.20 -0.04 1.64 1.42 1p5wA1 LEU 430 HG -0.12 -0.01 -0.09 -0.04 1.64 1.38 1p5wA1 LEU 430 HD13 -0.01 0.00 0.07 -0.04 0.93 0.95 1p5wA1 LEU 430 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 1p5wA1 LEU 431 H 0.05 0.14 0.14 -0.55 8.37 8.15 1p5wA1 LEU 431 HA 0.21 0.29 0.93 -0.75 4.35 5.02 1p5wA1 LEU 431 HB2 0.04 -0.12 0.11 -0.04 1.64 1.62 1p5wA1 LEU 431 HB3 0.05 0.15 0.18 -0.04 1.64 1.98 1p5wA1 LEU 431 HG 0.00 -0.02 -0.12 -0.04 1.64 1.46 1p5wA1 LEU 431 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.83 1p5wA1 LEU 431 HD23 -0.01 0.04 -0.12 -0.04 0.89 0.75 1p5wA1 PRO 432 HA 0.02 -0.07 0.45 -0.51 4.44 4.33 1p5wA1 PRO 432 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.26 1p5wA1 PRO 432 HB3 -0.05 -0.05 0.00 -0.04 2.02 1.87 1p5wA1 PRO 432 HG2 0.05 0.27 0.06 -0.04 2.03 2.37 1p5wA1 PRO 432 HG3 0.06 -0.10 -0.05 -0.04 2.03 1.90 1p5wA1 PRO 432 HD2 0.09 0.10 0.23 -0.04 3.68 4.06 1p5wA1 PRO 432 HD3 0.23 0.19 0.33 -0.04 3.65 4.37 1p5wA1 THR 433 H 0.05 -0.13 -0.69 -0.55 8.28 6.96 1p5wA1 THR 433 HA 0.01 0.23 0.74 -0.75 4.39 4.61 1p5wA1 THR 433 HB 0.01 -0.03 -0.07 -0.04 4.32 4.18 1p5wA1 THR 433 HG23 -0.00 0.01 0.03 -0.04 1.22 1.22 1p5wA1 ASP 434 H 0.05 0.12 -0.13 -0.55 8.40 7.89 1p5wA1 ASP 434 HA 0.01 0.12 0.60 -0.75 4.63 4.61 1p5wA1 ASP 434 HB2 0.05 0.01 0.20 -0.04 2.71 2.92 1p5wA1 ASP 434 HB3 0.02 0.09 0.06 -0.04 2.70 2.82 1p5wA1 PRO 435 HA 0.01 0.30 0.51 -0.51 4.44 4.74 1p5wA1 PRO 435 HB2 -0.00 -0.18 -0.10 -0.04 2.28 1.96 1p5wA1 PRO 435 HB3 -0.01 0.40 -0.16 -0.04 2.02 2.21 1p5wA1 PRO 435 HG2 -0.00 -0.06 0.01 -0.04 2.03 1.94 1p5wA1 PRO 435 HG3 -0.00 0.18 0.05 -0.04 2.03 2.21 1p5wA1 PRO 435 HD2 0.00 -0.01 0.20 -0.04 3.68 3.84 1p5wA1 PRO 435 HD3 0.00 0.23 0.37 -0.04 3.65 4.22 1p5wA1 ILE 436 H 0.01 0.72 0.29 -0.55 8.25 8.72 1p5wA1 ILE 436 HA 0.02 0.09 0.79 -0.75 4.18 4.32 1p5wA1 ILE 436 HB 0.02 0.08 -0.16 -0.04 1.89 1.78 1p5wA1 ILE 436 HG12 0.06 0.05 -0.19 -0.04 1.49 1.37 1p5wA1 ILE 436 HG13 0.09 -0.03 -0.37 -0.04 1.21 0.87 1p5wA1 ILE 436 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 1p5wA1 ILE 436 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 1p5wA1 GLY 437 H 0.01 0.18 0.12 -0.55 8.43 8.19 1p5wA1 GLY 437 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1p5wA1 GLY 437 HA3 0.01 0.11 0.40 -0.51 4.01 4.01 1p5wA1 GLY 438 H 0.00 0.12 -0.45 -0.55 8.43 7.56 1p5wA1 GLY 438 HA2 -0.00 0.02 0.16 -0.51 4.01 3.68 1p5wA1 GLY 438 HA3 -0.01 0.07 0.35 -0.51 4.01 3.91 1p5wA1 LYS 439 H -0.01 0.37 -0.65 -0.55 8.42 7.57 1p5wA1 LYS 439 HA -0.03 0.08 0.69 -0.75 4.32 4.30 1p5wA1 LYS 439 HB2 -0.02 0.11 0.14 -0.04 1.87 2.06 1p5wA1 LYS 439 HB3 -0.04 -0.13 0.04 -0.04 1.79 1.62 1p5wA1 LYS 439 HG2 -0.01 0.14 -0.03 -0.04 1.46 1.52 1p5wA1 LYS 439 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1p5wA1 LYS 439 HD2 -0.07 -0.08 -0.01 -0.04 1.69 1.49 1p5wA1 LYS 439 HD3 -0.04 0.04 -0.32 -0.04 1.68 1.33 1p5wA1 LYS 439 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1p5wA1 LYS 439 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 1p5wA1 THR 440 H -0.03 0.16 0.17 -0.55 8.28 8.03 1p5wA1 THR 440 HA -0.01 0.13 0.42 -0.75 4.39 4.17 1p5wA1 THR 440 HB -0.02 -0.03 0.08 -0.04 4.32 4.30 1p5wA1 THR 440 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1p5wA1 GLY 441 H -0.03 -0.01 -0.18 -0.55 8.43 7.66 1p5wA1 GLY 441 HA2 -0.03 0.21 0.67 -0.51 4.01 4.36 1p5wA1 GLY 441 HA3 -0.03 -0.01 0.27 -0.51 4.01 3.73 1p5wA1 ILE 442 H -0.03 0.22 -0.32 -0.55 8.25 7.58 1p5wA1 ILE 442 HA -0.08 0.22 0.99 -0.75 4.18 4.55 1p5wA1 ILE 442 HB -0.02 0.03 0.12 -0.04 1.89 1.97 1p5wA1 ILE 442 HG12 -0.03 -0.19 -0.18 -0.04 1.49 1.04 1p5wA1 ILE 442 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.11 1p5wA1 ILE 442 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 1p5wA1 ILE 442 HD13 -0.05 0.09 -0.13 -0.04 0.88 0.75 1p5wA1 ASN 443 H -0.10 0.15 0.12 -0.55 8.53 8.15 1p5wA1 ASN 443 HA 0.01 0.32 0.86 -0.75 4.76 5.19 1p5wA1 ASN 443 HB2 0.02 -0.04 0.05 -0.04 2.88 2.88 1p5wA1 ASN 443 HB3 -0.01 0.20 -0.23 -0.04 2.79 2.70 1p5wA1 ASN 443 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.88 1p5wA1 ASN 443 HD22 -0.05 0.11 -0.06 -0.04 7.74 7.70 1p5wA1 TYR 444 H 0.19 0.31 0.07 -0.55 8.29 8.32 1p5wA1 TYR 444 HA -0.01 0.09 0.30 -0.75 4.56 4.18 1p5wA1 TYR 444 HB2 -0.06 0.02 0.01 -0.04 3.06 2.99 1p5wA1 TYR 444 HB3 -0.05 0.07 0.06 -0.04 2.98 3.01 1p5wA1 TYR 444 HD2 -0.24 0.05 -0.25 -0.04 7.15 6.67 1p5wA1 TYR 444 HE2 -1.15 0.04 -0.22 -0.04 6.85 5.48 1p5wA1 THR 445 H -0.77 0.14 -0.18 -0.55 8.28 6.92 1p5wA1 THR 445 HA -0.50 0.03 0.23 -0.75 4.39 3.41 1p5wA1 THR 445 HB -0.05 0.02 0.06 -0.04 4.32 4.31 1p5wA1 THR 445 HG23 -0.64 0.02 -0.02 -0.04 1.22 0.54 1p5wA1 ASN 446 H -0.16 0.27 -0.69 -0.55 8.53 7.41 1p5wA1 ASN 446 HA -0.59 0.03 0.52 -0.75 4.76 3.96 1p5wA1 ASN 446 HB2 -0.17 0.29 0.16 -0.04 2.88 3.13 1p5wA1 ASN 446 HB3 -0.20 0.03 0.02 -0.04 2.79 2.60 1p5wA1 ASN 446 HD21 -0.88 -0.01 0.08 -0.04 7.03 6.18 1p5wA1 ASN 446 HD22 -1.03 0.14 0.20 -0.04 7.74 7.01 1p5wA1 ILE 447 H 0.05 0.53 -0.11 -0.55 8.25 8.17 1p5wA1 ILE 447 HA 0.07 0.18 0.86 -0.75 4.18 4.53 1p5wA1 ILE 447 HB 0.08 -0.03 0.12 -0.04 1.89 2.02 1p5wA1 ILE 447 HG12 0.10 0.09 0.06 -0.04 1.49 1.70 1p5wA1 ILE 447 HG13 0.18 0.01 -0.30 -0.04 1.21 1.05 1p5wA1 ILE 447 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1p5wA1 ILE 447 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.83 1p5wA1 PHE 448 H 0.24 0.16 -0.29 -0.55 8.34 7.90 1p5wA1 PHE 448 HA 0.12 0.01 0.40 -0.75 4.62 4.39 1p5wA1 PHE 448 HB2 0.01 0.00 -0.11 -0.04 3.15 3.01 1p5wA1 PHE 448 HB3 0.02 0.09 -0.07 -0.04 3.06 3.06 1p5wA1 PHE 448 HD2 0.12 0.01 -0.09 -0.04 7.28 7.28 1p5wA1 PHE 448 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.38 1p5wA1 PHE 448 HZ 0.09 0.02 -0.06 -0.04 7.32 7.33 1p5wA1 ASN 449 H -0.42 0.16 0.08 -0.55 8.53 7.81 1p5wA1 ASN 449 HA -0.09 0.43 0.75 -0.75 4.76 5.10 1p5wA1 ASN 449 HB2 0.03 0.10 -0.10 -0.04 2.88 2.87 1p5wA1 ASN 449 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.82 1p5wA1 ASN 449 HD21 0.09 -0.03 0.02 -0.04 7.03 7.07 1p5wA1 ASN 449 HD22 0.06 0.02 0.02 -0.04 7.74 7.81 1p5wA1 THR 450 H -0.07 0.58 0.26 -0.55 8.28 8.50 1p5wA1 THR 450 HA -0.18 0.29 1.08 -0.75 4.39 4.83 1p5wA1 THR 450 HB -0.05 0.05 0.21 -0.04 4.32 4.49 1p5wA1 THR 450 HG23 -0.45 -0.00 -0.11 -0.04 1.22 0.61 1p5wA1 TYR 451 H 0.18 0.11 -0.07 -0.55 8.29 7.96 1p5wA1 TYR 451 HA -0.04 0.07 0.54 -0.75 4.56 4.37 1p5wA1 TYR 451 HB2 -0.11 0.01 0.06 -0.04 3.06 2.98 1p5wA1 TYR 451 HB3 -0.07 0.00 0.05 -0.04 2.98 2.93 1p5wA1 TYR 451 HD2 -0.32 -0.01 -0.06 -0.04 7.15 6.72 1p5wA1 TYR 451 HE2 -0.18 0.01 -0.07 -0.04 6.85 6.57 1p5wA1 GLY 452 H -0.58 0.25 0.28 -0.55 8.43 7.82 1p5wA1 GLY 452 HA2 -0.31 0.12 0.46 -0.51 4.01 3.78 1p5wA1 GLY 452 HA3 -0.18 0.08 0.32 -0.51 4.01 3.72 1p5wA1 PRO 453 HA -0.17 0.10 0.41 -0.51 4.44 4.27 1p5wA1 PRO 453 HB2 -0.08 0.05 0.08 -0.04 2.28 2.30 1p5wA1 PRO 453 HB3 -0.09 0.01 0.15 -0.04 2.02 2.06 1p5wA1 PRO 453 HG2 -0.08 0.05 0.02 -0.04 2.03 1.97 1p5wA1 PRO 453 HG3 -0.07 0.04 0.08 -0.04 2.03 2.03 1p5wA1 PRO 453 HD2 -0.12 0.13 0.22 -0.04 3.68 3.86 1p5wA1 PRO 453 HD3 -0.12 0.13 0.21 -0.04 3.65 3.82 1p5wA1 LEU 454 H -0.13 0.01 -0.62 -0.55 8.37 7.08 1p5wA1 LEU 454 HA -0.07 0.26 0.98 -0.75 4.35 4.76 1p5wA1 LEU 454 HB2 -0.07 0.02 0.01 -0.04 1.64 1.56 1p5wA1 LEU 454 HB3 -0.06 -0.11 0.21 -0.04 1.64 1.65 1p5wA1 LEU 454 HG -0.06 -0.10 -0.13 -0.04 1.64 1.31 1p5wA1 LEU 454 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.84 1p5wA1 LEU 454 HD23 -0.05 0.06 0.00 -0.04 0.89 0.86 1p5wA1 THR 455 H -0.18 0.54 0.07 -0.55 8.28 8.16 1p5wA1 THR 455 HA -0.01 0.31 0.66 -0.75 4.39 4.60 1p5wA1 THR 455 HB -0.24 0.01 0.17 -0.04 4.32 4.23 1p5wA1 THR 455 HG23 0.15 0.01 -0.27 -0.04 1.22 1.08 1p5wA1 ALA 456 H 0.03 0.56 0.45 -0.55 8.40 8.90 1p5wA1 ALA 456 HA 0.02 0.14 0.86 -0.75 4.34 4.61 1p5wA1 ALA 456 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1p5wA1 LEU 457 H 0.05 0.33 0.20 -0.55 8.37 8.41 1p5wA1 LEU 457 HA 0.07 0.09 0.65 -0.75 4.35 4.41 1p5wA1 LEU 457 HB2 0.12 0.02 0.11 -0.04 1.64 1.86 1p5wA1 LEU 457 HB3 0.16 0.00 -0.11 -0.04 1.64 1.65 1p5wA1 LEU 457 HG 0.06 0.06 -0.31 -0.04 1.64 1.42 1p5wA1 LEU 457 HD13 0.11 0.01 -0.12 -0.04 0.93 0.88 1p5wA1 LEU 457 HD23 0.08 -0.03 -0.22 -0.04 0.89 0.68 1p5wA1 ASN 458 H 0.08 0.15 0.12 -0.55 8.53 8.32 1p5wA1 ASN 458 HA 0.04 0.19 0.99 -0.75 4.76 5.23 1p5wA1 ASN 458 HB2 0.07 -0.01 0.02 -0.04 2.88 2.92 1p5wA1 ASN 458 HB3 0.05 0.09 0.11 -0.04 2.79 3.00 1p5wA1 ASN 458 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 1p5wA1 ASN 458 HD22 0.08 -0.01 -0.04 -0.04 7.74 7.72 1p5wA1 ASN 459 H 0.03 0.08 0.17 -0.55 8.53 8.27 1p5wA1 ASN 459 HA 0.04 0.05 0.50 -0.75 4.76 4.59 1p5wA1 ASN 459 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 1p5wA1 ASN 459 HB3 0.01 -0.04 0.16 -0.04 2.79 2.88 1p5wA1 ASN 459 HD21 0.00 0.13 0.17 -0.04 7.03 7.30 1p5wA1 ASN 459 HD22 0.02 -0.08 0.22 -0.04 7.74 7.86 1p5wA1 VAL 460 H 0.04 0.13 0.15 -0.55 8.24 8.01 1p5wA1 VAL 460 HA 0.06 0.06 0.40 -0.75 4.13 3.91 1p5wA1 VAL 460 HB 0.05 0.07 0.03 -0.04 2.12 2.23 1p5wA1 VAL 460 HG13 0.06 0.01 0.16 -0.04 0.97 1.16 1p5wA1 VAL 460 HG23 0.05 -0.04 -0.31 -0.04 0.95 0.61 1p5wA1 PRO 461 HA 0.03 0.20 0.61 -0.51 4.44 4.78 1p5wA1 PRO 461 HB2 0.11 -0.04 0.04 -0.04 2.28 2.35 1p5wA1 PRO 461 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 1p5wA1 PRO 461 HG2 -0.01 0.03 0.00 -0.04 2.03 2.01 1p5wA1 PRO 461 HG3 0.22 -0.11 0.08 -0.04 2.03 2.18 1p5wA1 PRO 461 HD2 0.08 0.12 0.23 -0.04 3.68 4.06 1p5wA1 PRO 461 HD3 0.10 0.16 0.18 -0.04 3.65 4.05 1p5wA1 PRO 462 HA 0.14 0.10 0.45 -0.51 4.44 4.61 1p5wA1 PRO 462 HB2 -0.07 -0.04 -0.00 -0.04 2.28 2.13 1p5wA1 PRO 462 HB3 -0.44 0.01 -0.03 -0.04 2.02 1.52 1p5wA1 PRO 462 HG2 -0.02 0.04 -0.03 -0.04 2.03 1.97 1p5wA1 PRO 462 HG3 0.12 0.07 -0.00 -0.04 2.03 2.18 1p5wA1 PRO 462 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 1p5wA1 PRO 462 HD3 0.02 0.23 0.19 -0.04 3.65 4.04 1p5wA1 VAL 463 H 0.02 0.19 0.08 -0.55 8.24 7.98 1p5wA1 VAL 463 HA -0.29 0.23 0.93 -0.75 4.13 4.24 1p5wA1 VAL 463 HB -0.22 -0.07 0.17 -0.04 2.12 1.95 1p5wA1 VAL 463 HG13 -0.24 -0.03 -0.19 -0.04 0.97 0.47 1p5wA1 VAL 463 HG23 -0.57 0.06 -0.10 -0.04 0.95 0.29 1p5wA1 TYR 464 H -0.18 0.39 0.05 -0.55 8.29 8.00 1p5wA1 TYR 464 HA -0.55 0.04 0.59 -0.75 4.56 3.89 1p5wA1 TYR 464 HB2 -2.55 0.01 -0.07 -0.04 3.06 0.41 1p5wA1 TYR 464 HB3 -0.97 0.06 0.05 -0.04 2.98 2.08 1p5wA1 TYR 464 HD2 -0.67 -0.05 -0.21 -0.04 7.15 6.18 1p5wA1 TYR 464 HE2 -0.05 0.13 -0.18 -0.04 6.85 6.70 1p5wA1 PRO 465 HA -0.80 -0.02 0.33 -0.51 4.44 3.44 1p5wA1 PRO 465 HB2 -1.16 -0.02 0.07 -0.04 2.28 1.13 1p5wA1 PRO 465 HB3 -2.30 0.07 -0.05 -0.04 2.02 -0.31 1p5wA1 PRO 465 HG2 -0.14 0.12 -0.15 -0.04 2.03 1.82 1p5wA1 PRO 465 HG3 -0.37 0.08 -0.12 -0.04 2.03 1.58 1p5wA1 PRO 465 HD2 -0.33 0.07 0.26 -0.04 3.68 3.63 1p5wA1 PRO 465 HD3 -0.52 0.20 -0.28 -0.04 3.65 3.00 1p5wA1 ASN 466 H -0.25 0.18 -0.14 -0.55 8.53 7.77 1p5wA1 ASN 466 HA 0.09 0.11 0.55 -0.75 4.76 4.75 1p5wA1 ASN 466 HB2 -0.30 -0.02 -0.04 -0.04 2.88 2.48 1p5wA1 ASN 466 HB3 -0.08 0.02 0.04 -0.04 2.79 2.73 1p5wA1 ASN 466 HD21 -0.86 0.39 0.03 -0.04 7.03 6.55 1p5wA1 ASN 466 HD22 -0.28 -0.07 -0.00 -0.04 7.74 7.34 1p5wA1 GLY 467 H -0.11 0.50 -0.10 -0.55 8.43 8.17 1p5wA1 GLY 467 HA2 0.13 0.07 0.46 -0.51 4.01 4.16 1p5wA1 GLY 467 HA3 0.12 -0.01 0.37 -0.51 4.01 3.99 1p5wA1 GLN 468 H 0.14 0.25 0.23 -0.55 8.47 8.54 1p5wA1 GLN 468 HA -0.14 0.16 0.55 -0.75 4.36 4.18 1p5wA1 GLN 468 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 1p5wA1 GLN 468 HB3 0.04 0.32 0.07 -0.04 2.02 2.40 1p5wA1 GLN 468 HG2 -0.20 0.03 -0.13 -0.04 2.40 2.06 1p5wA1 GLN 468 HG3 -0.23 -0.05 0.11 -0.04 2.39 2.18 1p5wA1 GLN 468 HE21 0.19 -0.12 0.01 -0.04 6.97 7.01 1p5wA1 GLN 468 HE22 0.01 0.73 0.11 -0.04 7.69 8.49 1p5wA1 ILE 469 H -0.46 0.04 -0.05 -0.55 8.25 7.22 1p5wA1 ILE 469 HA -0.26 0.19 0.75 -0.75 4.18 4.10 1p5wA1 ILE 469 HB -0.50 -0.10 0.09 -0.04 1.89 1.34 1p5wA1 ILE 469 HG12 -2.48 0.05 -0.16 -0.04 1.49 -1.15 1p5wA1 ILE 469 HG13 -0.79 -0.08 -0.22 -0.04 1.21 0.08 1p5wA1 ILE 469 HG23 -0.15 0.01 -0.19 -0.04 0.93 0.56 1p5wA1 ILE 469 HD13 -0.33 0.02 -0.17 -0.04 0.88 0.36 1p5wA1 TRP 470 H -0.59 0.03 0.12 -0.55 7.97 6.98 1p5wA1 TRP 470 HA 0.10 0.43 1.03 -0.75 4.62 5.42 1p5wA1 TRP 470 HB2 -0.05 0.00 -0.01 -0.04 3.23 3.13 1p5wA1 TRP 470 HB3 -0.36 -0.03 -0.11 -0.04 3.23 2.69 1p5wA1 TRP 470 HD1 0.16 0.01 -0.37 -0.04 7.22 6.98 1p5wA1 TRP 470 HE1 0.18 0.08 -0.10 -0.04 10.20 10.32 1p5wA1 TRP 470 HE3 -0.50 -0.01 -0.10 -0.04 7.59 6.94 1p5wA1 TRP 470 HZ2 -0.15 0.03 -0.08 -0.04 7.44 7.20 1p5wA1 TRP 470 HZ3 -0.60 0.04 -0.07 -0.04 7.13 6.47 1p5wA1 TRP 470 HH2 -0.97 0.03 -0.13 -0.04 7.19 6.08 1p5wA1 ASP 471 H 0.31 0.52 0.35 -0.55 8.40 9.04 1p5wA1 ASP 471 HA 0.36 0.06 0.73 -0.75 4.63 5.03 1p5wA1 ASP 471 HB2 0.21 0.00 -0.37 -0.04 2.71 2.51 1p5wA1 ASP 471 HB3 0.21 0.03 -0.14 -0.04 2.70 2.76 1p5wA1 LYS 472 H 0.02 0.10 0.11 -0.55 8.42 8.09 1p5wA1 LYS 472 HA -0.08 0.08 0.57 -0.75 4.32 4.14 1p5wA1 LYS 472 HB2 -1.19 -0.05 0.06 -0.04 1.87 0.65 1p5wA1 LYS 472 HB3 -0.67 -0.04 0.08 -0.04 1.79 1.12 1p5wA1 LYS 472 HG2 -0.02 0.30 -0.20 -0.04 1.46 1.50 1p5wA1 LYS 472 HG3 -0.15 -0.01 0.07 -0.04 1.46 1.33 1p5wA1 LYS 472 HD2 -0.30 -0.03 0.01 -0.04 1.69 1.32 1p5wA1 LYS 472 HD3 -0.21 -0.10 -0.00 -0.04 1.68 1.33 1p5wA1 LYS 472 HE2 0.05 0.07 -0.01 -0.04 2.99 3.05 1p5wA1 LYS 472 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1p5wA1 GLU 473 H 0.03 0.24 0.12 -0.55 8.60 8.45 1p5wA1 GLU 473 HA 0.17 0.06 0.65 -0.75 4.29 4.41 1p5wA1 GLU 473 HB2 -0.01 0.08 -0.01 -0.04 2.09 2.12 1p5wA1 GLU 473 HB3 0.06 0.09 0.07 -0.04 1.99 2.16 1p5wA1 GLU 473 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 1p5wA1 GLU 473 HG3 0.09 0.20 -0.01 -0.04 2.34 2.58 1p5wA1 PHE 474 H 0.20 0.09 0.15 -0.55 8.34 8.22 1p5wA1 PHE 474 HA 0.06 0.05 0.44 -0.75 4.62 4.41 1p5wA1 PHE 474 HB2 0.06 0.02 0.14 -0.04 3.15 3.33 1p5wA1 PHE 474 HB3 0.03 -0.04 0.02 -0.04 3.06 3.03 1p5wA1 PHE 474 HD2 0.03 0.00 -0.07 -0.04 7.28 7.21 1p5wA1 PHE 474 HE2 -0.07 0.01 0.01 -0.04 7.38 7.29 1p5wA1 PHE 474 HZ -0.15 -0.00 0.02 -0.04 7.32 7.15 1p5wA1 ASP 475 H 0.10 0.11 0.10 -0.55 8.40 8.16 1p5wA1 ASP 475 HA 0.09 0.26 0.70 -0.75 4.63 4.93 1p5wA1 ASP 475 HB2 0.06 0.06 0.10 -0.04 2.71 2.89 1p5wA1 ASP 475 HB3 0.04 -0.06 0.19 -0.04 2.70 2.83 1p5wA1 THR 476 H 0.14 0.28 -0.66 -0.55 8.28 7.49 1p5wA1 THR 476 HA 0.05 0.12 0.76 -0.75 4.39 4.56 1p5wA1 THR 476 HB 0.07 -0.09 0.07 -0.04 4.32 4.32 1p5wA1 THR 476 HG23 0.08 -0.02 -0.09 -0.04 1.22 1.15 1p5wA1 ASP 477 H 0.04 0.08 0.11 -0.55 8.40 8.07 1p5wA1 ASP 477 HA 0.03 0.13 0.41 -0.75 4.63 4.45 1p5wA1 ASP 477 HB2 0.03 -0.05 0.12 -0.04 2.71 2.76 1p5wA1 ASP 477 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 1p5wA1 LEU 478 H 0.04 0.05 -0.07 -0.55 8.37 7.85 1p5wA1 LEU 478 HA 0.03 0.15 0.81 -0.75 4.35 4.59 1p5wA1 LEU 478 HB2 0.04 -0.04 0.08 -0.04 1.64 1.68 1p5wA1 LEU 478 HB3 0.03 0.07 -0.00 -0.04 1.64 1.70 1p5wA1 LEU 478 HG 0.03 -0.11 -0.06 -0.04 1.64 1.46 1p5wA1 LEU 478 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1p5wA1 LEU 478 HD23 0.02 0.05 -0.12 -0.04 0.89 0.80 1p5wA1 LYS 479 H 0.03 0.15 0.08 -0.55 8.42 8.13 1p5wA1 LYS 479 HA 0.06 0.16 0.84 -0.75 4.32 4.63 1p5wA1 LYS 479 HB2 0.03 -0.02 0.03 -0.04 1.87 1.86 1p5wA1 LYS 479 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 1p5wA1 LYS 479 HG2 0.08 0.06 -0.09 -0.04 1.46 1.47 1p5wA1 LYS 479 HG3 0.05 -0.05 -0.30 -0.04 1.46 1.12 1p5wA1 LYS 479 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 1p5wA1 LYS 479 HD3 0.05 0.03 0.02 -0.04 1.68 1.73 1p5wA1 LYS 479 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 1p5wA1 LYS 479 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 1p5wA1 PRO 480 HA -0.01 0.04 0.55 -0.51 4.44 4.50 1p5wA1 PRO 480 HB2 -0.04 0.17 0.11 -0.04 2.28 2.47 1p5wA1 PRO 480 HB3 -0.08 0.01 0.13 -0.04 2.02 2.04 1p5wA1 PRO 480 HG2 -0.02 0.04 0.06 -0.04 2.03 2.06 1p5wA1 PRO 480 HG3 -0.51 0.01 0.10 -0.04 2.03 1.59 1p5wA1 PRO 480 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 1p5wA1 PRO 480 HD3 -0.02 0.13 0.19 -0.04 3.65 3.90 1p5wA1 ARG 481 H -0.01 0.11 0.16 -0.55 8.46 8.16 1p5wA1 ARG 481 HA 0.01 0.12 0.44 -0.75 4.34 4.15 1p5wA1 ARG 481 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.86 1p5wA1 ARG 481 HB3 0.02 0.01 0.11 -0.04 1.80 1.90 1p5wA1 ARG 481 HG2 0.03 0.04 0.03 -0.04 1.67 1.72 1p5wA1 ARG 481 HG3 0.02 -0.04 0.09 -0.04 1.67 1.70 1p5wA1 ARG 481 HD2 0.11 -0.01 -0.00 -0.04 3.22 3.27 1p5wA1 ARG 481 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.23 1p5wA1 LEU 482 H 0.02 0.16 -0.31 -0.55 8.37 7.69 1p5wA1 LEU 482 HA -0.00 0.11 0.31 -0.75 4.35 4.02 1p5wA1 LEU 482 HB2 0.03 0.01 0.18 -0.04 1.64 1.81 1p5wA1 LEU 482 HB3 0.02 0.16 -0.22 -0.04 1.64 1.56 1p5wA1 LEU 482 HG 0.04 -0.01 -0.55 -0.04 1.64 1.09 1p5wA1 LEU 482 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 1p5wA1 LEU 482 HD23 0.00 -0.04 -0.23 -0.04 0.89 0.58 1p5wA1 HIS 483 H 0.09 0.32 0.17 -0.55 8.41 8.44 1p5wA1 HIS 483 HA -0.07 0.17 0.86 -0.75 4.63 4.84 1p5wA1 HIS 483 HB2 0.00 0.14 0.02 -0.04 3.26 3.38 1p5wA1 HIS 483 HB3 0.00 -0.18 0.05 -0.04 3.20 3.03 1p5wA1 HIS 483 HD2 -0.19 0.12 -0.63 -0.04 6.97 6.23 1p5wA1 HIS 483 HE1 -0.06 0.42 0.07 -0.04 7.75 8.15 1p5wA1 VAL 484 H 0.03 0.15 0.13 -0.55 8.24 8.01 1p5wA1 VAL 484 HA 0.07 0.24 0.81 -0.75 4.13 4.50 1p5wA1 VAL 484 HB 0.04 0.09 0.18 -0.04 2.12 2.39 1p5wA1 VAL 484 HG13 0.04 0.03 -0.07 -0.04 0.97 0.92 1p5wA1 VAL 484 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.87 1p5wA1 ASN 485 H 0.11 -0.03 -0.15 -0.55 8.53 7.91 1p5wA1 ASN 485 HA 0.08 0.27 0.86 -0.75 4.76 5.21 1p5wA1 ASN 485 HB2 0.08 -0.01 0.07 -0.04 2.88 2.97 1p5wA1 ASN 485 HB3 0.06 0.01 0.00 -0.04 2.79 2.82 1p5wA1 ASN 485 HD21 0.22 -0.01 -0.09 -0.04 7.03 7.11 1p5wA1 ASN 485 HD22 0.11 -0.02 -0.09 -0.04 7.74 7.70 1p5wA1 ALA 486 H 0.12 0.16 -0.25 -0.55 8.40 7.88 1p5wA1 ALA 486 HA 0.13 0.24 0.39 -0.75 4.34 4.34 1p5wA1 ALA 486 HB3 0.11 0.04 -0.50 -0.04 1.41 1.02 1p5wA1 PRO 487 HA -0.09 0.13 0.51 -0.51 4.44 4.48 1p5wA1 PRO 487 HB2 -0.86 -0.04 -0.07 -0.04 2.28 1.28 1p5wA1 PRO 487 HB3 -0.18 0.14 0.04 -0.04 2.02 1.98 1p5wA1 PRO 487 HG2 0.32 -0.06 0.01 -0.04 2.03 2.26 1p5wA1 PRO 487 HG3 0.12 0.06 -0.23 -0.04 2.03 1.94 1p5wA1 PRO 487 HD2 0.17 0.37 0.29 -0.04 3.68 4.46 1p5wA1 PRO 487 HD3 0.23 0.22 0.18 -0.04 3.65 4.24 1p5wA1 PHE 488 H 0.08 0.42 -0.01 -0.55 8.34 8.27 1p5wA1 PHE 488 HA 0.05 0.23 0.93 -0.75 4.62 5.08 1p5wA1 PHE 488 HB2 0.08 0.00 0.07 -0.04 3.15 3.27 1p5wA1 PHE 488 HB3 -0.03 -0.06 -0.10 -0.04 3.06 2.83 1p5wA1 PHE 488 HD2 0.11 0.15 -0.10 -0.04 7.28 7.39 1p5wA1 PHE 488 HE2 0.46 0.01 -0.00 -0.04 7.38 7.80 1p5wA1 PHE 488 HZ 0.38 -0.00 -0.16 -0.04 7.32 7.50 1p5wA1 VAL 489 H 0.11 0.25 0.05 -0.55 8.24 8.10 1p5wA1 VAL 489 HA 0.06 0.24 0.98 -0.75 4.13 4.65 1p5wA1 VAL 489 HB -0.12 -0.02 0.06 -0.04 2.12 2.00 1p5wA1 VAL 489 HG13 -0.40 0.03 -0.31 -0.04 0.97 0.26 1p5wA1 VAL 489 HG23 -0.25 0.01 -0.30 -0.04 0.95 0.36 1p5wA1 CYS 490 H 0.16 0.24 0.05 -0.55 8.50 8.40 1p5wA1 CYS 490 HA 0.14 -0.01 0.30 -0.75 4.58 4.25 1p5wA1 CYS 490 HB2 0.10 0.01 -0.26 -0.04 2.97 2.78 1p5wA1 CYS 490 HB3 0.18 0.04 -0.17 -0.04 2.97 2.98 1p5wA1 GLN 491 H 0.07 0.52 0.42 -0.55 8.47 8.94 1p5wA1 GLN 491 HA 0.02 0.10 0.53 -0.75 4.36 4.26 1p5wA1 GLN 491 HB2 0.03 -0.05 0.15 -0.04 2.15 2.24 1p5wA1 GLN 491 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 1p5wA1 GLN 491 HG2 0.02 0.01 0.12 -0.04 2.40 2.51 1p5wA1 GLN 491 HG3 0.04 0.11 0.30 -0.04 2.39 2.80 1p5wA1 GLN 491 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.90 1p5wA1 GLN 491 HE22 0.04 -0.11 0.06 -0.04 7.69 7.64 1p5wA1 ASN 492 H 0.06 -0.02 -0.10 -0.55 8.53 7.92 1p5wA1 ASN 492 HA 0.03 0.17 0.66 -0.75 4.76 4.86 1p5wA1 ASN 492 HB2 0.03 0.05 0.22 -0.04 2.88 3.14 1p5wA1 ASN 492 HB3 0.01 -0.01 0.18 -0.04 2.79 2.94 1p5wA1 ASN 492 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 1p5wA1 ASN 492 HD22 -0.05 0.04 0.05 -0.04 7.74 7.74 1p5wA1 ASN 493 H 0.07 0.12 0.14 -0.55 8.53 8.31 1p5wA1 ASN 493 HA 0.05 0.18 0.73 -0.75 4.76 4.97 1p5wA1 ASN 493 HB2 0.06 -0.03 0.02 -0.04 2.88 2.90 1p5wA1 ASN 493 HB3 0.15 -0.06 0.05 -0.04 2.79 2.89 1p5wA1 ASN 493 HD21 0.09 0.17 -0.01 -0.04 7.03 7.24 1p5wA1 ASN 493 HD22 0.27 -0.17 -0.11 -0.04 7.74 7.68 1p5wA1 CYS 494 H 0.00 0.16 0.06 -0.55 8.50 8.18 1p5wA1 CYS 494 HA 0.04 0.10 0.67 -0.75 4.58 4.64 1p5wA1 CYS 494 HB2 -0.14 -0.02 0.01 -0.04 2.97 2.79 1p5wA1 CYS 494 HB3 0.13 0.11 -0.12 -0.04 2.97 3.05 1p5wA1 PRO 495 HA -1.10 0.00 0.34 -0.51 4.44 3.16 1p5wA1 PRO 495 HB2 0.00 -0.00 -0.05 -0.04 2.28 2.19 1p5wA1 PRO 495 HB3 -0.53 0.05 0.01 -0.04 2.02 1.51 1p5wA1 PRO 495 HG2 -0.97 -0.00 -0.03 -0.04 2.03 0.99 1p5wA1 PRO 495 HG3 -2.29 0.06 -0.03 -0.04 2.03 -0.28 1p5wA1 PRO 495 HD2 -0.12 0.05 0.04 -0.04 3.68 3.61 1p5wA1 PRO 495 HD3 -0.53 0.09 0.11 -0.04 3.65 3.28 1p5wA1 GLY 496 H -0.11 0.03 0.12 -0.55 8.43 7.92 1p5wA1 GLY 496 HA2 0.04 0.07 0.38 -0.51 4.01 4.00 1p5wA1 GLY 496 HA3 0.00 0.04 0.13 -0.51 4.01 3.67 1p5wA1 GLN 497 H -0.02 0.12 0.11 -0.55 8.47 8.13 1p5wA1 GLN 497 HA -0.15 0.12 0.50 -0.75 4.36 4.08 1p5wA1 GLN 497 HB2 -0.23 -0.02 0.09 -0.04 2.15 1.95 1p5wA1 GLN 497 HB3 -1.15 0.02 -0.12 -0.04 2.02 0.73 1p5wA1 GLN 497 HG2 -0.29 0.01 -0.05 -0.04 2.40 2.03 1p5wA1 GLN 497 HG3 -0.03 0.05 -0.07 -0.04 2.39 2.30 1p5wA1 GLN 497 HE21 0.22 0.29 -0.21 -0.04 6.97 7.22 1p5wA1 GLN 497 HE22 0.04 -0.09 -0.07 -0.04 7.69 7.54 1p5wA1 LEU 498 H -0.33 0.21 0.16 -0.55 8.37 7.87 1p5wA1 LEU 498 HA -0.24 0.17 0.98 -0.75 4.35 4.50 1p5wA1 LEU 498 HB2 0.03 0.01 0.00 -0.04 1.64 1.64 1p5wA1 LEU 498 HB3 -0.03 0.08 0.22 -0.04 1.64 1.87 1p5wA1 LEU 498 HG -0.03 -0.01 -0.32 -0.04 1.64 1.24 1p5wA1 LEU 498 HD13 -0.09 0.02 -0.14 -0.04 0.93 0.68 1p5wA1 LEU 498 HD23 0.25 -0.00 -0.12 -0.04 0.89 0.98 1p5wA1 PHE 499 H -0.14 0.82 0.41 -0.55 8.34 8.88 1p5wA1 PHE 499 HA -0.01 0.30 1.16 -0.75 4.62 5.31 1p5wA1 PHE 499 HB2 -0.36 -0.08 0.09 -0.04 3.15 2.77 1p5wA1 PHE 499 HB3 0.07 0.04 0.02 -0.04 3.06 3.16 1p5wA1 PHE 499 HD2 -0.38 0.08 -0.17 -0.04 7.28 6.77 1p5wA1 PHE 499 HE2 -1.45 -0.02 -0.11 -0.04 7.38 5.76 1p5wA1 PHE 499 HZ -1.13 0.06 -0.13 -0.04 7.32 6.08 1p5wA1 VAL 500 H 0.36 0.66 0.38 -0.55 8.24 9.08 1p5wA1 VAL 500 HA 0.23 0.39 1.11 -0.75 4.13 5.11 1p5wA1 VAL 500 HB 0.02 -0.01 -0.01 -0.04 2.12 2.07 1p5wA1 VAL 500 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.56 1p5wA1 VAL 500 HG23 0.20 0.00 -0.18 -0.04 0.95 0.93 1p5wA1 LYS 501 H -0.04 0.48 0.25 -0.55 8.42 8.56 1p5wA1 LYS 501 HA -0.18 0.10 0.58 -0.75 4.32 4.07 1p5wA1 LYS 501 HB2 -0.96 0.07 -0.06 -0.04 1.87 0.88 1p5wA1 LYS 501 HB3 -1.39 -0.09 -0.18 -0.04 1.79 0.09 1p5wA1 LYS 501 HG2 -0.55 0.01 -0.44 -0.04 1.46 0.44 1p5wA1 LYS 501 HG3 -0.52 0.14 0.05 -0.04 1.46 1.09 1p5wA1 LYS 501 HD2 -1.83 -0.03 -0.25 -0.04 1.69 -0.46 1p5wA1 LYS 501 HD3 -1.82 -0.11 -0.17 -0.04 1.68 -0.46 1p5wA1 LYS 501 HE2 -0.43 0.09 -0.02 -0.04 2.99 2.59 1p5wA1 LYS 501 HE3 -0.44 -0.06 -0.05 -0.04 2.99 2.40 1p5wA1 VAL 502 H -0.15 0.24 0.12 -0.55 8.24 7.89 1p5wA1 VAL 502 HA -0.09 0.06 0.77 -0.75 4.13 4.12 1p5wA1 VAL 502 HB -0.08 -0.03 0.09 -0.04 2.12 2.07 1p5wA1 VAL 502 HG13 -0.04 0.06 -0.17 -0.04 0.97 0.78 1p5wA1 VAL 502 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.68 1p5wA1 ALA 503 H -0.09 0.45 0.29 -0.55 8.40 8.50 1p5wA1 ALA 503 HA -0.13 0.04 0.35 -0.75 4.34 3.85 1p5wA1 ALA 503 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.33 1p5wA1 PRO 504 HA -0.07 0.04 0.41 -0.51 4.44 4.32 1p5wA1 PRO 504 HB2 -0.11 -0.04 0.11 -0.04 2.28 2.20 1p5wA1 PRO 504 HB3 -0.09 0.01 0.02 -0.04 2.02 1.92 1p5wA1 PRO 504 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 1p5wA1 PRO 504 HG3 -0.09 0.10 0.09 -0.04 2.03 2.08 1p5wA1 PRO 504 HD2 -0.08 0.05 0.18 -0.04 3.68 3.79 1p5wA1 PRO 504 HD3 -0.12 0.15 0.20 -0.04 3.65 3.84 1p5wA1 ASN 505 H -0.05 0.20 0.14 -0.55 8.53 8.28 1p5wA1 ASN 505 HA -0.04 0.14 0.79 -0.75 4.76 4.89 1p5wA1 ASN 505 HB2 -0.03 0.11 0.12 -0.04 2.88 3.05 1p5wA1 ASN 505 HB3 -0.02 -0.04 0.30 -0.04 2.79 2.99 1p5wA1 ASN 505 HD21 -0.01 -0.08 -0.05 -0.04 7.03 6.85 1p5wA1 ASN 505 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 1p5wA1 LEU 506 H -0.08 0.23 -0.08 -0.55 8.37 7.90 1p5wA1 LEU 506 HA -0.04 0.05 0.45 -0.75 4.35 4.05 1p5wA1 LEU 506 HB2 -0.09 0.00 0.02 -0.04 1.64 1.53 1p5wA1 LEU 506 HB3 -0.08 0.07 0.02 -0.04 1.64 1.61 1p5wA1 LEU 506 HG -0.18 0.05 -0.06 -0.04 1.64 1.41 1p5wA1 LEU 506 HD13 -0.42 -0.01 -0.03 -0.04 0.93 0.43 1p5wA1 LEU 506 HD23 -0.31 -0.01 -0.10 -0.04 0.89 0.43 1p5wA1 THR 507 H 0.02 0.21 0.14 -0.55 8.28 8.10 1p5wA1 THR 507 HA 0.01 0.16 0.61 -0.75 4.39 4.41 1p5wA1 THR 507 HB 0.02 -0.13 0.18 -0.04 4.32 4.35 1p5wA1 THR 507 HG23 0.02 0.04 -0.12 -0.04 1.22 1.11 1p5wA1 ASN 508 H 0.02 0.12 0.12 -0.55 8.53 8.24 1p5wA1 ASN 508 HA 0.03 0.20 0.53 -0.75 4.76 4.77 1p5wA1 ASN 508 HB2 0.02 0.02 0.12 -0.04 2.88 2.99 1p5wA1 ASN 508 HB3 0.02 0.01 0.08 -0.04 2.79 2.85 1p5wA1 ASN 508 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1p5wA1 ASN 508 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 1p5wA1 GLU 509 H 0.04 0.04 -0.24 -0.55 8.60 7.90 1p5wA1 GLU 509 HA 0.04 0.21 0.92 -0.75 4.29 4.71 1p5wA1 GLU 509 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 1p5wA1 GLU 509 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1p5wA1 GLU 509 HG2 0.02 0.07 -0.06 -0.04 2.34 2.32 1p5wA1 GLU 509 HG3 0.02 -0.07 -0.10 -0.04 2.34 2.15 1p5wA1 TYR 510 H 0.11 0.35 0.03 -0.55 8.29 8.23 1p5wA1 TYR 510 HA 0.00 0.12 0.83 -0.75 4.56 4.76 1p5wA1 TYR 510 HB2 0.00 0.05 -0.17 -0.04 3.06 2.90 1p5wA1 TYR 510 HB3 0.00 0.02 0.02 -0.04 2.98 2.99 1p5wA1 TYR 510 HD2 0.00 0.00 -0.05 -0.04 7.15 7.07 1p5wA1 TYR 510 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1p5wA1 ASP 511 H -0.45 0.24 -0.03 -0.55 8.40 7.62 1p5wA1 ASP 511 HA -0.23 0.24 0.92 -0.75 4.63 4.81 1p5wA1 ASP 511 HB2 -0.10 0.05 -0.11 -0.04 2.71 2.50 1p5wA1 ASP 511 HB3 -0.15 -0.00 0.12 -0.04 2.70 2.63 1p5wA1 PRO 512 HA -0.29 0.14 0.46 -0.51 4.44 4.24 1p5wA1 PRO 512 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1p5wA1 PRO 512 HB3 0.12 0.03 0.08 -0.04 2.02 2.22 1p5wA1 PRO 512 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 1p5wA1 PRO 512 HG3 0.06 0.07 0.04 -0.04 2.03 2.16 1p5wA1 PRO 512 HD2 -0.14 0.12 0.20 -0.04 3.68 3.82 1p5wA1 PRO 512 HD3 -0.25 0.17 -0.03 -0.04 3.65 3.50 1p5wA1 ASP 513 H -0.12 0.02 -0.38 -0.55 8.40 7.39 1p5wA1 ASP 513 HA -0.04 0.12 0.38 -0.75 4.63 4.33 1p5wA1 ASP 513 HB2 -0.05 -0.03 -0.03 -0.04 2.71 2.56 1p5wA1 ASP 513 HB3 -0.03 0.01 0.09 -0.04 2.70 2.73 1p5wA1 ALA 514 H -0.12 0.39 -0.55 -0.55 8.40 7.57 1p5wA1 ALA 514 HA -0.04 0.08 0.73 -0.75 4.34 4.35 1p5wA1 ALA 514 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 1p5wA1 SER 515 H -0.03 0.03 0.17 -0.55 8.46 8.09 1p5wA1 SER 515 HA -0.02 0.18 0.55 -0.75 4.49 4.44 1p5wA1 SER 515 HB2 -0.01 0.01 0.03 -0.04 3.95 3.93 1p5wA1 SER 515 HB3 -0.02 0.02 0.08 -0.04 3.93 3.98 1p5wA1 ALA 516 H -0.03 -0.08 -0.03 -0.55 8.40 7.72 1p5wA1 ALA 516 HA -0.01 0.03 0.40 -0.75 4.34 4.00 1p5wA1 ALA 516 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 1p5wA1 ASN 517 H -0.01 0.06 0.14 -0.55 8.53 8.18 1p5wA1 ASN 517 HA 0.01 0.09 0.56 -0.75 4.76 4.67 1p5wA1 ASN 517 HB2 -0.00 -0.06 0.16 -0.04 2.88 2.94 1p5wA1 ASN 517 HB3 0.01 0.12 -0.00 -0.04 2.79 2.87 1p5wA1 ASN 517 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1p5wA1 ASN 517 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 1p5wA1 MET 518 H 0.06 0.09 0.14 -0.55 8.47 8.21 1p5wA1 MET 518 HA 0.08 0.01 0.35 -0.75 4.52 4.20 1p5wA1 MET 518 HB2 0.34 0.01 0.00 -0.04 2.15 2.47 1p5wA1 MET 518 HB3 0.28 0.03 0.09 -0.04 2.03 2.39 1p5wA1 MET 518 HG2 0.08 -0.06 0.06 -0.04 2.63 2.66 1p5wA1 MET 518 HG3 0.06 0.02 -0.30 -0.04 2.56 2.30 1p5wA1 MET 518 HE3 0.09 -0.00 0.00 -0.04 2.10 2.15 1p5wA1 SER 519 H 0.08 0.12 0.20 -0.55 8.46 8.32 1p5wA1 SER 519 HA 0.03 0.16 0.83 -0.75 4.49 4.75 1p5wA1 SER 519 HB2 0.02 0.02 0.04 -0.04 3.95 4.00 1p5wA1 SER 519 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 1p5wA1 ARG 520 H 0.01 0.22 0.15 -0.55 8.46 8.29 1p5wA1 ARG 520 HA 0.00 0.13 0.84 -0.75 4.34 4.56 1p5wA1 ARG 520 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.82 1p5wA1 ARG 520 HB3 -0.02 0.01 0.01 -0.04 1.80 1.77 1p5wA1 ARG 520 HG2 -0.03 -0.05 -0.26 -0.04 1.67 1.29 1p5wA1 ARG 520 HG3 0.01 -0.02 -0.44 -0.04 1.67 1.18 1p5wA1 ARG 520 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 1p5wA1 ARG 520 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.01 1p5wA1 ILE 521 H -0.00 0.81 0.27 -0.55 8.25 8.78 1p5wA1 ILE 521 HA 0.01 0.01 0.60 -0.75 4.18 4.04 1p5wA1 ILE 521 HB 0.00 0.04 0.14 -0.04 1.89 2.03 1p5wA1 ILE 521 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.37 1p5wA1 ILE 521 HG13 0.00 0.01 -0.15 -0.04 1.21 1.04 1p5wA1 ILE 521 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 1p5wA1 ILE 521 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 1p5wA1 VAL 522 H 0.02 0.12 0.22 -0.55 8.24 8.05 1p5wA1 VAL 522 HA 0.03 0.07 0.43 -0.75 4.13 3.91 1p5wA1 VAL 522 HB 0.05 -0.01 0.30 -0.04 2.12 2.42 1p5wA1 VAL 522 HG13 0.07 0.00 -0.09 -0.04 0.97 0.92 1p5wA1 VAL 522 HG23 0.02 0.01 0.11 -0.04 0.95 1.04 1p5wA1 THR 523 H 0.05 0.20 0.39 -0.55 8.28 8.37 1p5wA1 THR 523 HA 0.10 0.26 1.27 -0.75 4.39 5.26 1p5wA1 THR 523 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1p5wA1 THR 523 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1p5wA1 TYR 524 H -0.04 0.76 0.48 -0.55 8.29 8.94 1p5wA1 TYR 524 HA -0.07 0.13 0.77 -0.75 4.56 4.64 1p5wA1 TYR 524 HB2 -0.17 0.15 0.15 -0.04 3.06 3.15 1p5wA1 TYR 524 HB3 -0.02 -0.04 -0.10 -0.04 2.98 2.78 1p5wA1 TYR 524 HD2 -0.01 0.04 -0.24 -0.04 7.15 6.89 1p5wA1 TYR 524 HE2 0.12 -0.01 -0.23 -0.04 6.85 6.69 1p5wA1 SER 525 H -0.01 0.84 0.43 -0.55 8.46 9.17 1p5wA1 SER 525 HA -0.15 0.23 1.21 -0.75 4.49 5.03 1p5wA1 SER 525 HB2 -0.01 -0.04 -0.12 -0.04 3.95 3.74 1p5wA1 SER 525 HB3 0.06 -0.05 0.00 -0.04 3.93 3.90 1p5wA1 ASP 526 H -0.01 0.65 0.36 -0.55 8.40 8.85 1p5wA1 ASP 526 HA -0.17 0.36 1.06 -0.75 4.63 5.12 1p5wA1 ASP 526 HB2 -0.02 -0.05 0.12 -0.04 2.71 2.72 1p5wA1 ASP 526 HB3 -0.14 0.02 0.01 -0.04 2.70 2.54 1p5wA1 PHE 527 H -0.59 0.58 0.31 -0.55 8.34 8.08 1p5wA1 PHE 527 HA 0.02 0.32 0.79 -0.75 4.62 4.99 1p5wA1 PHE 527 HB2 0.05 0.05 -0.03 -0.04 3.15 3.18 1p5wA1 PHE 527 HB3 0.01 -0.07 -0.16 -0.04 3.06 2.80 1p5wA1 PHE 527 HD2 0.04 0.04 -0.40 -0.04 7.28 6.93 1p5wA1 PHE 527 HE2 0.07 -0.01 -0.22 -0.04 7.38 7.17 1p5wA1 PHE 527 HZ 0.01 -0.01 -0.19 -0.04 7.32 7.08 1p5wA1 TRP 528 H 0.25 0.69 0.25 -0.55 7.97 8.62 1p5wA1 TRP 528 HA -0.06 0.20 1.12 -0.75 4.62 5.12 1p5wA1 TRP 528 HB2 -1.62 0.00 0.03 -0.04 3.23 1.60 1p5wA1 TRP 528 HB3 -0.55 -0.00 -0.03 -0.04 3.23 2.60 1p5wA1 TRP 528 HD1 -0.15 0.26 0.09 -0.04 7.22 7.38 1p5wA1 TRP 528 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.12 1p5wA1 TRP 528 HE3 0.39 0.04 -0.20 -0.04 7.59 7.78 1p5wA1 TRP 528 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 1p5wA1 TRP 528 HZ3 0.19 0.03 -0.14 -0.04 7.13 7.17 1p5wA1 TRP 528 HH2 -0.05 0.00 -0.07 -0.04 7.19 7.03 1p5wA1 TRP 529 H 0.38 0.70 0.45 -0.55 7.97 8.96 1p5wA1 TRP 529 HA 0.30 0.30 1.14 -0.75 4.62 5.61 1p5wA1 TRP 529 HB2 0.27 -0.02 -0.06 -0.04 3.23 3.38 1p5wA1 TRP 529 HB3 0.08 -0.03 0.10 -0.04 3.23 3.35 1p5wA1 TRP 529 HD1 0.22 -0.01 -0.10 -0.04 7.22 7.29 1p5wA1 TRP 529 HE1 0.23 -0.04 -0.13 -0.04 10.20 10.21 1p5wA1 TRP 529 HE3 -0.01 -0.11 -0.26 -0.04 7.59 7.16 1p5wA1 TRP 529 HZ2 0.46 -0.05 -0.13 -0.04 7.44 7.68 1p5wA1 TRP 529 HZ3 -0.33 0.04 -0.31 -0.04 7.13 6.49 1p5wA1 TRP 529 HH2 -0.64 0.02 -0.11 -0.04 7.19 6.41 1p5wA1 LYS 530 H -0.52 0.56 0.41 -0.55 8.42 8.32 1p5wA1 LYS 530 HA -0.52 0.38 1.25 -0.75 4.32 4.67 1p5wA1 LYS 530 HB2 0.18 -0.02 -0.04 -0.04 1.87 1.95 1p5wA1 LYS 530 HB3 -0.10 -0.08 0.12 -0.04 1.79 1.69 1p5wA1 LYS 530 HG2 -0.21 -0.03 -0.17 -0.04 1.46 1.00 1p5wA1 LYS 530 HG3 -0.21 0.15 0.12 -0.04 1.46 1.49 1p5wA1 LYS 530 HD2 -0.13 -0.05 -0.01 -0.04 1.69 1.46 1p5wA1 LYS 530 HD3 -0.13 0.08 0.11 -0.04 1.68 1.70 1p5wA1 LYS 530 HE2 -0.39 -0.03 0.01 -0.04 2.99 2.53 1p5wA1 LYS 530 HE3 -0.21 -0.02 -0.06 -0.04 2.99 2.65 1p5wA1 GLY 531 H -0.76 0.88 0.52 -0.55 8.43 8.51 1p5wA1 GLY 531 HA2 -0.22 0.22 1.23 -0.51 4.01 4.74 1p5wA1 GLY 531 HA3 0.01 -0.03 0.41 -0.51 4.01 3.89 1p5wA1 LYS 532 H 0.27 0.53 0.34 -0.55 8.42 9.01 1p5wA1 LYS 532 HA 0.27 0.34 0.95 -0.75 4.32 5.13 1p5wA1 LYS 532 HB2 0.00 0.03 -0.11 -0.04 1.87 1.75 1p5wA1 LYS 532 HB3 -0.04 -0.09 0.14 -0.04 1.79 1.76 1p5wA1 LYS 532 HG2 -0.02 -0.01 -0.34 -0.04 1.46 1.05 1p5wA1 LYS 532 HG3 0.03 0.04 -0.12 -0.04 1.46 1.37 1p5wA1 LYS 532 HD2 -0.07 -0.05 -0.09 -0.04 1.69 1.44 1p5wA1 LYS 532 HD3 -0.04 -0.03 -0.13 -0.04 1.68 1.44 1p5wA1 LYS 532 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.86 1p5wA1 LYS 532 HE3 -0.05 0.02 -0.09 -0.04 2.99 2.83 1p5wA1 LEU 533 H -0.06 0.75 0.32 -0.55 8.37 8.83 1p5wA1 LEU 533 HA -0.31 0.21 1.09 -0.75 4.35 4.59 1p5wA1 LEU 533 HB2 -2.52 -0.02 0.05 -0.04 1.64 -0.89 1p5wA1 LEU 533 HB3 -0.85 -0.01 0.17 -0.04 1.64 0.91 1p5wA1 LEU 533 HG -0.91 -0.01 -0.10 -0.04 1.64 0.58 1p5wA1 LEU 533 HD13 -0.57 0.04 0.04 -0.04 0.93 0.39 1p5wA1 LEU 533 HD23 -1.04 -0.01 -0.07 -0.04 0.89 -0.27 1p5wA1 VAL 534 H -0.28 0.67 0.41 -0.55 8.24 8.49 1p5wA1 VAL 534 HA 0.02 0.34 1.38 -0.75 4.13 5.12 1p5wA1 VAL 534 HB -0.12 -0.15 0.18 -0.04 2.12 1.99 1p5wA1 VAL 534 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1p5wA1 VAL 534 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.65 1p5wA1 PHE 535 H 0.33 0.75 0.45 -0.55 8.34 9.32 1p5wA1 PHE 535 HA 0.02 0.16 1.23 -0.75 4.62 5.27 1p5wA1 PHE 535 HB2 0.12 -0.08 0.05 -0.04 3.15 3.21 1p5wA1 PHE 535 HB3 0.14 0.04 0.12 -0.04 3.06 3.32 1p5wA1 PHE 535 HD2 0.16 0.06 -0.19 -0.04 7.28 7.27 1p5wA1 PHE 535 HE2 0.12 0.02 -0.15 -0.04 7.38 7.33 1p5wA1 PHE 535 HZ -0.14 -0.02 -0.12 -0.04 7.32 7.00 1p5wA1 LYS 536 H 0.30 0.60 0.44 -0.55 8.42 9.20 1p5wA1 LYS 536 HA 0.17 0.30 1.10 -0.75 4.32 5.14 1p5wA1 LYS 536 HB2 0.06 -0.02 0.03 -0.04 1.87 1.89 1p5wA1 LYS 536 HB3 0.03 -0.01 0.03 -0.04 1.79 1.79 1p5wA1 LYS 536 HG2 0.07 0.01 0.01 -0.04 1.46 1.51 1p5wA1 LYS 536 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1p5wA1 LYS 536 HD2 -0.09 -0.00 -0.08 -0.04 1.69 1.48 1p5wA1 LYS 536 HD3 -0.29 -0.00 -0.05 -0.04 1.68 1.29 1p5wA1 LYS 536 HE2 -0.10 -0.01 -0.07 -0.04 2.99 2.76 1p5wA1 LYS 536 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.84 1p5wA1 ALA 537 H 0.25 0.61 0.45 -0.55 8.40 9.17 1p5wA1 ALA 537 HA 0.31 0.26 1.13 -0.75 4.34 5.28 1p5wA1 ALA 537 HB3 0.10 -0.01 0.07 -0.04 1.41 1.52 1p5wA1 LYS 538 H -0.06 0.32 0.38 -0.55 8.42 8.50 1p5wA1 LYS 538 HA -0.60 0.35 1.20 -0.75 4.32 4.52 1p5wA1 LYS 538 HB2 -1.52 -0.04 0.02 -0.04 1.87 0.28 1p5wA1 LYS 538 HB3 -0.38 -0.15 0.21 -0.04 1.79 1.43 1p5wA1 LYS 538 HG2 -0.40 -0.08 -0.02 -0.04 1.46 0.93 1p5wA1 LYS 538 HG3 -0.51 0.27 0.04 -0.04 1.46 1.22 1p5wA1 LYS 538 HD2 -1.76 0.10 -0.03 -0.04 1.69 -0.04 1p5wA1 LYS 538 HD3 -1.56 -0.10 -0.02 -0.04 1.68 -0.04 1p5wA1 LYS 538 HE2 -0.21 -0.05 0.01 -0.04 2.99 2.70 1p5wA1 LYS 538 HE3 -0.23 -0.07 -0.00 -0.04 2.99 2.65 1p5wA1 LEU 539 H -0.21 0.67 0.34 -0.55 8.37 8.63 1p5wA1 LEU 539 HA -0.07 0.17 0.62 -0.75 4.35 4.32 1p5wA1 LEU 539 HB2 -0.08 -0.07 0.18 -0.04 1.64 1.62 1p5wA1 LEU 539 HB3 -0.06 0.11 0.08 -0.04 1.64 1.71 1p5wA1 LEU 539 HG 0.10 -0.03 -0.10 -0.04 1.64 1.57 1p5wA1 LEU 539 HD13 0.05 -0.05 -0.02 -0.04 0.93 0.87 1p5wA1 LEU 539 HD23 0.09 0.02 -0.04 -0.04 0.89 0.91 1p5wA1 ARG 540 H -0.08 0.62 0.34 -0.55 8.46 8.78 1p5wA1 ARG 540 HA -0.07 0.08 0.71 -0.75 4.34 4.31 1p5wA1 ARG 540 HB2 -0.06 -0.03 0.06 -0.04 1.90 1.82 1p5wA1 ARG 540 HB3 -0.07 0.05 -0.22 -0.04 1.80 1.52 1p5wA1 ARG 540 HG2 -0.09 0.09 0.07 -0.04 1.67 1.71 1p5wA1 ARG 540 HG3 -0.10 -0.10 -0.37 -0.04 1.67 1.06 1p5wA1 ARG 540 HD2 -0.07 -0.07 -0.05 -0.04 3.22 3.00 1p5wA1 ARG 540 HD3 -0.08 0.14 -0.13 -0.04 3.22 3.11 1p5wA1 ALA 541 H -0.10 0.18 0.20 -0.55 8.40 8.13 1p5wA1 ALA 541 HA -0.16 0.17 0.84 -0.75 4.34 4.44 1p5wA1 ALA 541 HB3 -0.15 0.00 -0.02 -0.04 1.41 1.21 1p5wA1 SER 542 H -0.24 0.15 0.12 -0.55 8.46 7.94 1p5wA1 SER 542 HA -0.26 0.13 0.86 -0.75 4.49 4.47 1p5wA1 SER 542 HB2 -0.15 -0.00 0.05 -0.04 3.95 3.81 1p5wA1 SER 542 HB3 -0.16 -0.02 0.17 -0.04 3.93 3.88 1p5wA1 HIS 543 H -0.19 0.15 0.21 -0.55 8.41 8.04 1p5wA1 HIS 543 HA 0.00 0.19 0.84 -0.75 4.63 4.91 1p5wA1 HIS 543 HB2 0.01 0.01 0.06 -0.04 3.26 3.31 1p5wA1 HIS 543 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 1p5wA1 HIS 543 HD2 -0.01 0.05 0.04 -0.04 6.97 7.00 1p5wA1 HIS 543 HE1 -0.02 -0.02 -0.11 -0.04 7.75 7.56 1p5wA1 THR 544 H 0.04 0.05 0.08 -0.55 8.28 7.89 1p5wA1 THR 544 HA 0.13 0.15 0.76 -0.75 4.39 4.67 1p5wA1 THR 544 HB 0.11 -0.19 0.16 -0.04 4.32 4.36 1p5wA1 THR 544 HG23 0.10 -0.00 -0.01 -0.04 1.22 1.26 1p5wA1 TRP 545 H 0.27 0.06 0.17 -0.55 7.97 7.93 1p5wA1 TRP 545 HA -0.01 0.14 0.55 -0.75 4.62 4.54 1p5wA1 TRP 545 HB2 -0.00 0.01 0.09 -0.04 3.23 3.29 1p5wA1 TRP 545 HB3 -0.00 -0.05 0.14 -0.04 3.23 3.27 1p5wA1 TRP 545 HD1 -0.01 -0.00 -0.34 -0.04 7.22 6.82 1p5wA1 TRP 545 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.08 1p5wA1 TRP 545 HE3 -0.00 0.02 0.01 -0.04 7.59 7.57 1p5wA1 TRP 545 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.36 1p5wA1 TRP 545 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 1p5wA1 TRP 545 HH2 -0.01 -0.02 0.00 -0.04 7.19 7.12 1p5wA1 ASN 546 H 0.20 -0.08 0.01 -0.55 8.53 8.12 1p5wA1 ASN 546 HA 0.08 0.11 0.56 -0.75 4.76 4.76 1p5wA1 ASN 546 HB2 0.05 0.14 0.10 -0.04 2.88 3.13 1p5wA1 ASN 546 HB3 0.16 -0.09 0.09 -0.04 2.79 2.90 1p5wA1 ASN 546 HD21 0.01 -0.11 -0.09 -0.04 7.03 6.80 1p5wA1 ASN 546 HD22 0.00 0.59 -0.13 -0.04 7.74 8.16 1p5wA1 PRO 547 HA -0.07 0.09 0.50 -0.51 4.44 4.45 1p5wA1 PRO 547 HB2 -0.05 0.09 0.07 -0.04 2.28 2.34 1p5wA1 PRO 547 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 1p5wA1 PRO 547 HG2 -0.03 0.04 -0.04 -0.04 2.03 1.96 1p5wA1 PRO 547 HG3 -0.04 0.00 0.05 -0.04 2.03 2.00 1p5wA1 PRO 547 HD2 0.01 0.02 0.22 -0.04 3.68 3.90 1p5wA1 PRO 547 HD3 -0.06 0.17 0.16 -0.04 3.65 3.88 1p5wA1 ILE 548 H -0.05 0.13 0.10 -0.55 8.25 7.88 1p5wA1 ILE 548 HA -0.03 0.21 0.95 -0.75 4.18 4.56 1p5wA1 ILE 548 HB -0.02 -0.07 0.20 -0.04 1.89 1.96 1p5wA1 ILE 548 HG12 -0.06 -0.09 0.03 -0.04 1.49 1.33 1p5wA1 ILE 548 HG13 -0.05 0.05 -0.25 -0.04 1.21 0.92 1p5wA1 ILE 548 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1p5wA1 ILE 548 HD13 -0.04 0.03 0.04 -0.04 0.88 0.87 1p5wA1 GLN 549 H -0.03 0.15 0.11 -0.55 8.47 8.16 1p5wA1 GLN 549 HA -0.05 0.03 0.47 -0.75 4.36 4.06 1p5wA1 GLN 549 HB2 -0.08 -0.01 0.09 -0.04 2.15 2.10 1p5wA1 GLN 549 HB3 -0.06 0.12 -0.05 -0.04 2.02 1.99 1p5wA1 GLN 549 HG2 -0.05 -0.01 -0.24 -0.04 2.40 2.05 1p5wA1 GLN 549 HG3 -0.07 -0.04 0.01 -0.04 2.39 2.25 1p5wA1 GLN 549 HE21 -1.44 -0.04 -0.00 -0.04 6.97 5.45 1p5wA1 GLN 549 HE22 -0.28 0.27 0.07 -0.04 7.69 7.72 1p5wA1 GLN 550 H -0.04 0.22 0.17 -0.55 8.47 8.27 1p5wA1 GLN 550 HA -0.06 0.17 0.74 -0.75 4.36 4.46 1p5wA1 GLN 550 HB2 -0.05 -0.07 -0.01 -0.04 2.15 1.97 1p5wA1 GLN 550 HB3 -0.07 0.06 -0.02 -0.04 2.02 1.95 1p5wA1 GLN 550 HG2 -0.06 0.05 -0.74 -0.04 2.40 1.61 1p5wA1 GLN 550 HG3 -0.06 -0.08 -0.11 -0.04 2.39 2.10 1p5wA1 GLN 550 HE21 -0.08 0.34 0.28 -0.04 6.97 7.47 1p5wA1 GLN 550 HE22 -0.06 0.38 0.37 -0.04 7.69 8.33 1p5wA1 MET 551 H -0.06 0.19 0.10 -0.55 8.47 8.15 1p5wA1 MET 551 HA -0.02 0.03 0.54 -0.75 4.52 4.32 1p5wA1 MET 551 HB2 -0.02 0.05 0.07 -0.04 2.15 2.20 1p5wA1 MET 551 HB3 -0.07 0.03 0.13 -0.04 2.03 2.07 1p5wA1 MET 551 HG2 -0.07 -0.04 -0.39 -0.04 2.63 2.08 1p5wA1 MET 551 HG3 -0.01 -0.01 -0.03 -0.04 2.56 2.46 1p5wA1 MET 551 HE3 -0.07 -0.01 -0.12 -0.04 2.10 1.86 1p5wA1 SER 552 H -0.03 0.22 0.20 -0.55 8.46 8.30 1p5wA1 SER 552 HA -0.07 0.11 0.67 -0.75 4.49 4.45 1p5wA1 SER 552 HB2 -0.05 0.10 -0.19 -0.04 3.95 3.77 1p5wA1 SER 552 HB3 -0.03 -0.02 -0.08 -0.04 3.93 3.76 1p5wA1 ILE 553 H -0.07 0.15 0.14 -0.55 8.25 7.92 1p5wA1 ILE 553 HA 0.04 0.07 0.59 -0.75 4.18 4.12 1p5wA1 ILE 553 HB -0.12 0.03 0.07 -0.04 1.89 1.83 1p5wA1 ILE 553 HG12 0.02 0.00 -0.01 -0.04 1.49 1.47 1p5wA1 ILE 553 HG13 0.18 -0.01 0.01 -0.04 1.21 1.35 1p5wA1 ILE 553 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.82 1p5wA1 ILE 553 HD13 0.04 0.03 0.01 -0.04 0.88 0.92 1p5wA1 ASN 554 H 0.03 0.08 0.22 -0.55 8.53 8.32 1p5wA1 ASN 554 HA -0.02 0.24 0.61 -0.75 4.76 4.83 1p5wA1 ASN 554 HB2 -0.01 -0.12 0.21 -0.04 2.88 2.91 1p5wA1 ASN 554 HB3 -0.01 0.22 -0.11 -0.04 2.79 2.85 1p5wA1 ASN 554 HD21 0.01 0.05 -0.01 -0.04 7.03 7.03 1p5wA1 ASN 554 HD22 -0.00 0.11 -0.10 -0.04 7.74 7.71 1p5wA1 VAL 555 H -0.03 0.23 0.16 -0.55 8.24 8.05 1p5wA1 VAL 555 HA -0.11 0.12 0.40 -0.75 4.13 3.78 1p5wA1 VAL 555 HB -0.02 0.05 -0.01 -0.04 2.12 2.10 1p5wA1 VAL 555 HG13 -0.02 0.02 0.07 -0.04 0.97 0.99 1p5wA1 VAL 555 HG23 -0.02 0.01 0.11 -0.04 0.95 1.01 1p5wA1 ASP 556 H -0.02 0.00 -0.25 -0.55 8.40 7.58 1p5wA1 ASP 556 HA -0.00 0.23 0.72 -0.75 4.63 4.82 1p5wA1 ASP 556 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1p5wA1 ASP 556 HB3 0.01 0.08 0.02 -0.04 2.70 2.77 1p5wA1 ASN 557 H -0.01 -0.01 -0.05 -0.55 8.53 7.92 1p5wA1 ASN 557 HA -0.02 0.28 0.89 -0.75 4.76 5.15 1p5wA1 ASN 557 HB2 0.04 0.06 0.08 -0.04 2.88 3.02 1p5wA1 ASN 557 HB3 0.04 0.05 0.01 -0.04 2.79 2.85 1p5wA1 ASN 557 HD21 0.10 0.32 0.24 -0.04 7.03 7.65 1p5wA1 ASN 557 HD22 0.13 0.05 0.04 -0.04 7.74 7.91 1p5wA1 GLN 558 H -0.09 0.36 -0.01 -0.55 8.47 8.18 1p5wA1 GLN 558 HA 0.09 -0.01 0.37 -0.75 4.36 4.05 1p5wA1 GLN 558 HB2 -0.16 0.07 0.08 -0.04 2.15 2.11 1p5wA1 GLN 558 HB3 -0.49 0.03 0.04 -0.04 2.02 1.57 1p5wA1 GLN 558 HG2 -0.63 0.04 -0.43 -0.04 2.40 1.34 1p5wA1 GLN 558 HG3 -0.14 -0.02 -0.05 -0.04 2.39 2.14 1p5wA1 GLN 558 HE21 -0.06 -0.02 -0.05 -0.04 6.97 6.81 1p5wA1 GLN 558 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.54 1p5wA1 PHE 559 H -0.23 0.14 -0.46 -0.55 8.34 7.23 1p5wA1 PHE 559 HA 0.04 0.14 0.55 -0.75 4.62 4.60 1p5wA1 PHE 559 HB2 0.00 0.04 -0.01 -0.04 3.15 3.14 1p5wA1 PHE 559 HB3 0.02 0.02 0.12 -0.04 3.06 3.18 1p5wA1 PHE 559 HD2 0.03 0.06 -0.06 -0.04 7.28 7.27 1p5wA1 PHE 559 HE2 0.03 0.01 -0.03 -0.04 7.38 7.34 1p5wA1 PHE 559 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1p5wA1 ASN 560 H -0.17 0.71 -0.23 -0.55 8.53 8.29 1p5wA1 ASN 560 HA -0.06 0.12 0.65 -0.75 4.76 4.71 1p5wA1 ASN 560 HB2 -0.89 0.09 0.08 -0.04 2.88 2.13 1p5wA1 ASN 560 HB3 -0.42 -0.06 0.09 -0.04 2.79 2.36 1p5wA1 ASN 560 HD21 -0.04 -0.01 0.03 -0.04 7.03 6.97 1p5wA1 ASN 560 HD22 -0.17 -0.01 0.05 -0.04 7.74 7.56 1p5wA1 TYR 561 H 0.01 0.28 -0.19 -0.55 8.29 7.84 1p5wA1 TYR 561 HA 0.15 0.24 0.94 -0.75 4.56 5.13 1p5wA1 TYR 561 HB2 0.07 0.05 0.09 -0.04 3.06 3.23 1p5wA1 TYR 561 HB3 0.10 -0.06 0.18 -0.04 2.98 3.16 1p5wA1 TYR 561 HD2 0.07 0.03 -0.07 -0.04 7.15 7.14 1p5wA1 TYR 561 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.69 1p5wA1 VAL 562 H 0.17 0.33 -0.29 -0.55 8.24 7.90 1p5wA1 VAL 562 HA 0.18 0.14 0.80 -0.75 4.13 4.50 1p5wA1 VAL 562 HB 0.22 -0.05 -0.01 -0.04 2.12 2.23 1p5wA1 VAL 562 HG13 0.13 0.06 -0.04 -0.04 0.97 1.08 1p5wA1 VAL 562 HG23 0.16 -0.03 -0.21 -0.04 0.95 0.82 1p5wA1 PRO 563 HA 0.13 0.30 0.64 -0.51 4.44 5.00 1p5wA1 PRO 563 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 1p5wA1 PRO 563 HB3 0.15 0.02 0.06 -0.04 2.02 2.21 1p5wA1 PRO 563 HG2 0.05 0.01 0.05 -0.04 2.03 2.10 1p5wA1 PRO 563 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1p5wA1 PRO 563 HD2 0.10 0.06 0.24 -0.04 3.68 4.05 1p5wA1 PRO 563 HD3 0.15 0.13 0.14 -0.04 3.65 4.03 1p5wA1 SER 564 H 0.06 0.34 0.30 -0.55 8.46 8.62 1p5wA1 SER 564 HA 0.01 0.24 0.65 -0.75 4.49 4.63 1p5wA1 SER 564 HB2 -0.01 -0.01 0.22 -0.04 3.95 4.12 1p5wA1 SER 564 HB3 0.02 0.18 0.14 -0.04 3.93 4.22 1p5wA1 ASN 565 H -0.02 0.19 0.18 -0.55 8.53 8.33 1p5wA1 ASN 565 HA 0.00 0.19 0.49 -0.75 4.76 4.68 1p5wA1 ASN 565 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 1p5wA1 ASN 565 HB3 -0.02 0.03 0.12 -0.04 2.79 2.88 1p5wA1 ASN 565 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.95 1p5wA1 ASN 565 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1p5wA1 ILE 566 H 0.00 -0.13 -0.36 -0.55 8.25 7.22 1p5wA1 ILE 566 HA -0.00 0.23 0.74 -0.75 4.18 4.39 1p5wA1 ILE 566 HB 0.00 -0.09 -0.04 -0.04 1.89 1.72 1p5wA1 ILE 566 HG12 -0.01 -0.13 -0.02 -0.04 1.49 1.30 1p5wA1 ILE 566 HG13 -0.01 0.06 -0.01 -0.04 1.21 1.21 1p5wA1 ILE 566 HG23 -0.00 0.03 0.02 -0.04 0.93 0.94 1p5wA1 ILE 566 HD13 -0.01 0.04 -0.25 -0.04 0.88 0.62 1p5wA1 GLY 567 H 0.02 0.06 -0.30 -0.55 8.43 7.66 1p5wA1 GLY 567 HA2 0.04 0.10 0.26 -0.51 4.01 3.90 1p5wA1 GLY 567 HA3 0.03 0.20 0.72 -0.51 4.01 4.45 1p5wA1 GLY 568 H 0.03 -0.22 0.08 -0.55 8.43 7.77 1p5wA1 GLY 568 HA2 0.01 0.20 0.61 -0.51 4.01 4.31 1p5wA1 GLY 568 HA3 0.02 -0.03 0.33 -0.51 4.01 3.82 1p5wA1 MET 569 H -0.00 0.13 0.32 -0.55 8.47 8.37 1p5wA1 MET 569 HA 0.14 0.21 0.70 -0.75 4.52 4.82 1p5wA1 MET 569 HB2 -0.24 -0.00 -0.03 -0.04 2.15 1.84 1p5wA1 MET 569 HB3 0.27 0.06 -0.00 -0.04 2.03 2.32 1p5wA1 MET 569 HG2 0.21 0.03 -0.44 -0.04 2.63 2.38 1p5wA1 MET 569 HG3 0.42 0.00 -0.10 -0.04 2.56 2.84 1p5wA1 MET 569 HE3 0.64 0.01 -0.05 -0.04 2.10 2.66 1p5wA1 LYS 570 H 0.26 0.44 0.16 -0.55 8.42 8.73 1p5wA1 LYS 570 HA 0.29 0.11 0.11 -0.75 4.32 4.07 1p5wA1 LYS 570 HB2 0.16 0.25 -0.05 -0.04 1.87 2.20 1p5wA1 LYS 570 HB3 0.12 -0.05 -0.19 -0.04 1.79 1.63 1p5wA1 LYS 570 HG2 0.09 -0.02 -0.12 -0.04 1.46 1.37 1p5wA1 LYS 570 HG3 0.09 0.04 -0.26 -0.04 1.46 1.29 1p5wA1 LYS 570 HD2 0.10 0.07 -0.05 -0.04 1.69 1.77 1p5wA1 LYS 570 HD3 0.08 -0.10 -0.04 -0.04 1.68 1.58 1p5wA1 LYS 570 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1p5wA1 LYS 570 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1p5wA1 ILE 571 H 0.20 0.43 0.14 -0.55 8.25 8.47 1p5wA1 ILE 571 HA 0.14 0.16 0.92 -0.75 4.18 4.64 1p5wA1 ILE 571 HB 0.03 0.01 0.04 -0.04 1.89 1.93 1p5wA1 ILE 571 HG12 0.07 0.10 -0.19 -0.04 1.49 1.43 1p5wA1 ILE 571 HG13 0.01 -0.18 -0.47 -0.04 1.21 0.54 1p5wA1 ILE 571 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 1p5wA1 ILE 571 HD13 -0.48 0.01 -0.14 -0.04 0.88 0.23 1p5wA1 VAL 572 H 0.07 0.16 0.06 -0.55 8.24 7.98 1p5wA1 VAL 572 HA 0.10 0.10 0.67 -0.75 4.13 4.25 1p5wA1 VAL 572 HB -0.03 -0.03 0.08 -0.04 2.12 2.09 1p5wA1 VAL 572 HG13 -0.04 0.07 -0.06 -0.04 0.97 0.90 1p5wA1 VAL 572 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.90 1p5wA1 TYR 573 H 0.09 0.06 0.15 -0.55 8.29 8.04 1p5wA1 TYR 573 HA -0.28 0.27 0.55 -0.75 4.56 4.34 1p5wA1 TYR 573 HB2 -0.79 0.07 0.04 -0.04 3.06 2.34 1p5wA1 TYR 573 HB3 -1.40 -0.02 0.09 -0.04 2.98 1.60 1p5wA1 TYR 573 HD2 -0.25 0.01 -0.10 -0.04 7.15 6.78 1p5wA1 TYR 573 HE2 -0.17 -0.04 -0.07 -0.04 6.85 6.53 1p5wA1 GLU 574 H -0.01 0.50 0.26 -0.55 8.60 8.81 1p5wA1 GLU 574 HA -0.25 0.10 0.82 -0.75 4.29 4.21 1p5wA1 GLU 574 HB2 0.16 -0.04 -0.07 -0.04 2.09 2.10 1p5wA1 GLU 574 HB3 0.14 0.00 0.01 -0.04 1.99 2.10 1p5wA1 GLU 574 HG2 0.15 0.16 -0.43 -0.04 2.34 2.18 1p5wA1 GLU 574 HG3 0.15 -0.07 -0.14 -0.04 2.34 2.24 1p5wA1 LYS 575 H -0.02 0.10 0.10 -0.55 8.42 8.04 1p5wA1 LYS 575 HA 0.34 0.12 0.56 -0.75 4.32 4.58 1p5wA1 LYS 575 HB2 0.07 0.02 -0.07 -0.04 1.87 1.85 1p5wA1 LYS 575 HB3 -0.13 -0.05 0.01 -0.04 1.79 1.59 1p5wA1 LYS 575 HG2 -0.22 -0.06 -0.06 -0.04 1.46 1.08 1p5wA1 LYS 575 HG3 -0.14 0.01 -0.01 -0.04 1.46 1.28 1p5wA1 LYS 575 HD2 -0.78 0.02 -0.04 -0.04 1.69 0.85 1p5wA1 LYS 575 HD3 -0.60 -0.03 -0.10 -0.04 1.68 0.91 1p5wA1 LYS 575 HE2 -0.16 -0.02 -0.03 -0.04 2.99 2.73 1p5wA1 LYS 575 HE3 -0.21 -0.03 -0.02 -0.04 2.99 2.68 1p5wA1 SER 576 H 0.32 0.07 0.15 -0.55 8.46 8.46 1p5wA1 SER 576 HA 0.11 0.25 1.07 -0.75 4.49 5.17 1p5wA1 SER 576 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 1p5wA1 SER 576 HB3 0.39 0.02 -0.03 -0.04 3.93 4.28 1p5wA1 GLN 577 H 0.20 -0.03 -0.01 -0.55 8.47 8.09 1p5wA1 GLN 577 HA 0.08 0.42 0.64 -0.75 4.36 4.74 1p5wA1 GLN 577 HB2 0.23 -0.15 -0.02 -0.04 2.15 2.17 1p5wA1 GLN 577 HB3 0.18 -0.00 -0.64 -0.04 2.02 1.51 1p5wA1 GLN 577 HG2 0.07 0.19 -0.08 -0.04 2.40 2.54 1p5wA1 GLN 577 HG3 0.13 -0.18 -0.02 -0.04 2.39 2.28 1p5wA1 GLN 577 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.98 1p5wA1 GLN 577 HE22 0.05 0.35 0.10 -0.04 7.69 8.15 1p5wA1 LEU 578 H 0.06 0.41 -0.24 -0.55 8.37 8.06 1p5wA1 LEU 578 HA 0.03 -0.06 0.24 -0.75 4.35 3.81 1p5wA1 LEU 578 HB2 -0.01 0.22 0.09 -0.04 1.64 1.90 1p5wA1 LEU 578 HB3 -0.02 0.01 -0.23 -0.04 1.64 1.37 1p5wA1 LEU 578 HG 0.05 -0.10 -0.19 -0.04 1.64 1.36 1p5wA1 LEU 578 HD13 0.13 0.03 -0.39 -0.04 0.93 0.66 1p5wA1 LEU 578 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 1p5wA1 ALA 579 H 0.03 0.27 0.09 -0.55 8.40 8.24 1p5wA1 ALA 579 HA 0.02 -0.02 0.59 -0.75 4.34 4.18 1p5wA1 ALA 579 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 1p5wA1 PRO 580 HA -0.70 0.37 0.80 -0.51 4.44 4.40 1p5wA1 PRO 580 HB2 0.15 -0.04 0.03 -0.04 2.28 2.38 1p5wA1 PRO 580 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 1p5wA1 PRO 580 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 1p5wA1 PRO 580 HG3 0.01 -0.01 0.07 -0.04 2.03 2.07 1p5wA1 PRO 580 HD2 -0.01 0.06 0.29 -0.04 3.68 3.97 1p5wA1 PRO 580 HD3 0.02 0.11 0.28 -0.04 3.65 4.02 1p5wA1 ARG 581 H -0.07 0.50 0.31 -0.55 8.46 8.64 1p5wA1 ARG 581 HA 0.03 0.09 0.71 -0.75 4.34 4.42 1p5wA1 ARG 581 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.88 1p5wA1 ARG 581 HB3 -0.02 0.04 -0.26 -0.04 1.80 1.52 1p5wA1 ARG 581 HG2 -0.03 -0.01 -0.43 -0.04 1.67 1.16 1p5wA1 ARG 581 HG3 -0.04 0.03 -0.44 -0.04 1.67 1.18 1p5wA1 ARG 581 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 1p5wA1 ARG 581 HD3 0.00 -0.02 -0.13 -0.04 3.22 3.03 1p5wA1 LYS 582 H 0.00 0.12 0.12 -0.55 8.42 8.11 1p5wA1 LYS 582 HA -0.10 0.03 0.55 -0.75 4.32 4.04 1p5wA1 LYS 582 HB2 -0.03 0.03 0.04 -0.04 1.87 1.87 1p5wA1 LYS 582 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.68 1p5wA1 LYS 582 HG2 0.05 0.03 0.05 -0.04 1.46 1.56 1p5wA1 LYS 582 HG3 0.04 -0.00 0.06 -0.04 1.46 1.52 1p5wA1 LYS 582 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1p5wA1 LYS 582 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1p5wA1 LYS 582 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1p5wA1 LYS 582 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.90 1p5wA1 LEU 583 H -0.20 0.04 0.25 -0.55 8.37 7.92 1p5wA1 LEU 583 HA -0.05 0.23 0.80 -0.75 4.35 4.58 1p5wA1 LEU 583 HB2 -0.16 -0.03 0.04 -0.04 1.64 1.45 1p5wA1 LEU 583 HB3 -0.18 -0.03 0.09 -0.04 1.64 1.47 1p5wA1 LEU 583 HG -0.03 0.02 0.02 -0.04 1.64 1.61 1p5wA1 LEU 583 HD13 -0.07 0.02 -0.07 -0.04 0.93 0.77 1p5wA1 LEU 583 HD23 -0.04 -0.00 -0.30 -0.04 0.89 0.50 1p5wA1 TYR 584 H -0.03 0.01 0.07 -0.55 8.29 7.79 1p5wA1 TYR 584 HA -0.06 0.22 0.38 -0.75 4.56 4.34 1p5wA1 TYR 584 HB2 -0.07 0.18 -0.28 -0.04 3.06 2.85 1p5wA1 TYR 584 HB3 -0.10 -0.03 -0.06 -0.04 2.98 2.75 1p5wA1 TYR 584 HD2 -0.04 -0.02 0.04 -0.04 7.15 7.09 1p5wA1 TYR 584 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76