============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 4 1.000 37.051 61.161 107.731 -99.200 -91.000 TYR 6 0.840 35.091 63.213 96.854 -99.200 -91.000 TYR 25 0.840 42.002 26.272 95.995 -99.200 -91.000 PHE 32 1.000 52.580 26.419 96.558 -99.200 -91.000 TYR 38 0.840 45.690 20.692 89.319 -99.200 -91.000 PHE 48 1.000 32.915 25.061 97.692 -99.200 -91.000 HIS 57 0.900 29.152 33.154 94.461 -99.200 -91.000 TRP 70 1.040 31.390 40.856 100.074 -99.200 -91.000 TRP6 70 1.020 32.791 39.104 100.838 -99.200 -91.000 TRP 74 1.040 31.224 37.028 108.102 -99.200 -91.000 TRP6 74 1.020 30.529 36.305 105.959 -99.200 -91.000 TRP 75 1.040 40.213 41.538 107.101 -99.200 -91.000 TRP6 75 1.020 41.323 39.573 106.364 -99.200 -91.000 TYR 80 0.840 43.369 42.081 111.746 -99.200 -91.000 PHE 93 1.000 50.220 48.705 111.509 -99.200 -91.000 HIS 99 0.900 60.918 61.761 112.449 -99.200 -91.000 PHE 100 1.000 66.688 55.919 112.165 -99.200 -91.000 HIS 102 0.900 65.166 63.809 108.609 -99.200 -91.000 TYR 103 0.840 67.173 68.722 109.176 -99.200 -91.000 TRP 104 1.040 65.071 65.644 115.634 -99.200 -91.000 TRP6 104 1.020 62.810 65.286 116.241 -99.200 -91.000 TRP 118 1.040 54.230 71.581 117.371 -99.200 -91.000 TRP6 118 1.020 52.506 73.088 117.949 -99.200 -91.000 HIS 119 0.900 56.727 68.421 114.423 -99.200 -91.000 TYR 123 0.840 48.068 63.114 109.965 -99.200 -91.000 TRP 124 1.040 42.818 65.079 117.510 -99.200 -91.000 TRP6 124 1.020 42.740 66.911 119.008 -99.200 -91.000 HIS 135 0.900 45.375 59.074 101.469 -99.200 -91.000 PHE 146 1.000 44.254 58.443 106.644 -99.200 -91.000 PHE 149 1.000 45.338 61.357 115.761 -99.200 -91.000 TYR 164 0.840 36.293 55.396 123.406 -99.200 -91.000 PHE 165 1.000 38.690 61.640 114.567 -99.200 -91.000 HIS 172 0.900 34.731 66.268 123.926 -99.200 -91.000 HIS 176 0.900 42.087 61.669 127.614 -99.200 -91.000 PHE 186 1.000 52.533 59.841 135.703 -99.200 -91.000 PHE 188 1.000 50.354 65.782 128.656 -99.200 -91.000 HIS 192 0.900 46.126 76.739 129.455 -99.200 -91.000 TYR 208 0.840 54.476 66.237 137.504 -99.200 -91.000 HIS 210 0.900 62.917 60.525 132.209 -99.200 -91.000 TRP 233 1.040 44.294 42.797 127.927 -99.200 -91.000 TRP6 233 1.020 44.151 43.993 129.968 -99.200 -91.000 TYR 239 0.840 41.462 39.481 140.844 -99.200 -91.000 PHE 259 1.000 49.608 60.800 120.491 -99.200 -91.000 TYR 261 0.840 55.809 60.383 123.923 -99.200 -91.000 HIS 269 0.900 73.977 50.748 115.852 -99.200 -91.000 TYR 275 0.840 67.289 50.823 108.781 -99.200 -91.000 PHE 279 1.000 62.197 47.979 110.974 -99.200 -91.000 TRP 290 1.040 46.420 50.106 126.701 -99.200 -91.000 TRP6 290 1.020 46.398 49.776 129.050 -99.200 -91.000 TYR 295 0.840 50.322 56.986 116.204 -99.200 -91.000 PHE 300 1.000 62.743 52.506 121.297 -99.200 -91.000 PHE 305 1.000 61.032 60.474 119.487 -99.200 -91.000 HIS 311 0.900 47.316 44.708 110.301 -99.200 -91.000 TYR 314 0.840 45.282 52.211 112.404 -99.200 -91.000 HIS 322 0.900 55.782 61.795 103.730 -99.200 -91.000 TYR 323 0.840 51.480 66.796 109.523 -99.200 -91.000 TRP 335 1.040 58.918 76.022 119.940 -99.200 -91.000 TRP6 335 1.020 56.898 75.906 118.707 -99.200 -91.000 PHE 352 1.000 45.264 51.325 135.898 -99.200 -91.000 HIS 369 0.900 55.889 41.692 124.606 -99.200 -91.000 PHE 383 1.000 69.774 46.476 95.001 -99.200 -91.000 PHE 386 1.000 68.253 48.167 90.801 -99.200 -91.000 HIS 397 0.900 54.210 48.654 90.162 -99.200 -91.000 PHE 401 1.000 63.749 44.377 89.974 -99.200 -91.000 TYR 410 0.840 60.802 30.143 100.722 -99.200 -91.000 TYR 411 0.840 63.165 27.311 92.635 -99.200 -91.000 HIS 414 0.900 64.458 28.815 103.240 -99.200 -91.000 TYR 421 0.840 48.270 38.210 102.807 -99.200 -91.000 TYR 427 0.840 41.056 51.309 93.107 -99.200 -91.000 PHE 428 1.000 35.798 47.861 94.981 -99.200 -91.000 TYR 429 0.840 30.930 52.327 103.450 -99.200 -91.000 HIS 430 0.900 33.311 51.691 106.322 -99.200 -91.000 TRP 446 1.040 62.454 34.700 85.967 -99.200 -91.000 TRP6 446 1.020 62.558 35.704 88.106 -99.200 -91.000 PHE 466 1.000 58.790 42.281 86.260 -99.200 -91.000 HIS 469 0.900 52.889 40.375 91.625 -99.200 -91.000 HIS 476 0.900 41.135 47.853 89.823 -99.200 -91.000 PHE 480 1.000 42.355 32.386 94.981 -99.200 -91.000 HIS 483 0.900 33.868 34.199 95.854 -99.200 -91.000 PHE 502 1.000 36.791 26.615 102.610 -99.200 -91.000 PHE 507 1.000 41.722 26.877 101.657 -99.200 -91.000 PHE 516 1.000 49.171 32.889 101.651 -99.200 -91.000 TYR 525 0.840 55.406 53.741 95.521 -99.200 -91.000 HIS 536 0.900 58.498 27.602 114.766 -99.200 -91.000 TYR 539 0.840 62.420 33.566 105.715 -99.200 -91.000 PHE 541 1.000 61.626 41.091 101.523 -99.200 -91.000 PHE 542 1.000 55.998 42.697 106.357 -99.200 -91.000 TYR 543 0.840 57.986 45.241 99.016 -99.200 -91.000 HIS 544 0.900 60.852 52.667 102.756 -99.200 -91.000 PHE 550 1.000 63.529 48.675 94.360 -99.200 -91.000 TRP 557 1.040 58.224 33.390 114.521 -99.200 -91.000 TRP6 557 1.020 57.959 34.960 116.274 -99.200 -91.000 PHE 572 1.000 69.503 44.133 99.775 -99.200 -91.000 HIS 573 0.900 74.213 37.764 96.645 -99.200 -91.000 PHE 575 1.000 65.831 43.544 95.168 -99.200 -91.000 HIS 576 0.900 74.508 42.216 89.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xl7B1 GLU 11 HA -0.07 -0.12 0.20 -0.75 4.29 3.55 1xl7B1 GLU 11 HB2 -0.00 -0.02 -0.04 -0.04 2.09 1.99 1xl7B1 GLU 11 HB3 -0.03 0.05 -0.07 -0.04 1.99 1.90 1xl7B1 GLU 11 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1xl7B1 GLU 11 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1xl7B1 ARG 12 H -0.12 0.02 0.14 -0.55 8.46 7.95 1xl7B1 ARG 12 HA -0.08 0.47 0.91 -0.75 4.34 4.89 1xl7B1 ARG 12 HB2 -0.07 -0.11 0.15 -0.04 1.90 1.83 1xl7B1 ARG 12 HB3 -0.02 -0.07 0.09 -0.04 1.80 1.76 1xl7B1 ARG 12 HG2 -0.03 0.11 0.06 -0.04 1.67 1.76 1xl7B1 ARG 12 HG3 -0.05 0.04 -0.11 -0.04 1.67 1.51 1xl7B1 ARG 12 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 1xl7B1 ARG 12 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.12 1xl7B1 THR 13 H -0.15 0.41 0.22 -0.55 8.28 8.21 1xl7B1 THR 13 HA -0.28 0.17 0.26 -0.75 4.39 3.79 1xl7B1 THR 13 HB -0.60 -0.11 0.14 -0.04 4.32 3.71 1xl7B1 THR 13 HG23 -0.99 0.02 -0.14 -0.04 1.22 0.07 1xl7B1 PHE 14 H 0.01 0.06 -0.16 -0.55 8.34 7.69 1xl7B1 PHE 14 HA 0.02 0.28 0.94 -0.75 4.62 5.11 1xl7B1 PHE 14 HB2 0.02 -0.02 0.05 -0.04 3.15 3.16 1xl7B1 PHE 14 HB3 0.06 -0.01 0.19 -0.04 3.06 3.25 1xl7B1 PHE 14 HD2 0.05 -0.01 0.02 -0.04 7.28 7.30 1xl7B1 PHE 14 HE2 0.13 0.04 -0.05 -0.04 7.38 7.46 1xl7B1 PHE 14 HZ 0.12 0.07 -0.20 -0.04 7.32 7.26 1xl7B1 GLN 15 H -0.07 0.53 -0.24 -0.55 8.47 8.14 1xl7B1 GLN 15 HA -0.03 0.05 0.34 -0.75 4.36 3.98 1xl7B1 GLN 15 HB2 -0.24 -0.02 0.12 -0.04 2.15 1.97 1xl7B1 GLN 15 HB3 -0.15 -0.07 0.15 -0.04 2.02 1.91 1xl7B1 GLN 15 HG2 -0.38 0.40 0.12 -0.04 2.40 2.51 1xl7B1 GLN 15 HG3 -1.19 0.02 -0.15 -0.04 2.39 1.02 1xl7B1 GLN 15 HE21 -0.22 0.00 0.01 -0.04 6.97 6.73 1xl7B1 GLN 15 HE22 -1.16 0.02 -0.04 -0.04 7.69 6.47 1xl7B1 TYR 16 H 0.03 0.22 -0.26 -0.55 8.29 7.72 1xl7B1 TYR 16 HA 0.05 0.16 0.78 -0.75 4.56 4.81 1xl7B1 TYR 16 HB2 0.04 0.11 -0.01 -0.04 3.06 3.16 1xl7B1 TYR 16 HB3 0.05 0.02 0.07 -0.04 2.98 3.07 1xl7B1 TYR 16 HD2 0.01 0.04 -0.01 -0.04 7.15 7.16 1xl7B1 TYR 16 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 1xl7B1 GLN 17 H 0.18 0.40 -0.22 -0.55 8.47 8.29 1xl7B1 GLN 17 HA 0.25 0.07 0.37 -0.75 4.36 4.29 1xl7B1 GLN 17 HB2 0.21 0.05 0.15 -0.04 2.15 2.52 1xl7B1 GLN 17 HB3 0.30 -0.01 0.07 -0.04 2.02 2.33 1xl7B1 GLN 17 HG2 0.29 -0.01 0.16 -0.04 2.40 2.80 1xl7B1 GLN 17 HG3 0.33 0.00 0.13 -0.04 2.39 2.81 1xl7B1 GLN 17 HE21 0.16 -0.07 0.16 -0.04 6.97 7.19 1xl7B1 GLN 17 HE22 0.24 -0.01 0.11 -0.04 7.69 7.98 1xl7B1 ASP 18 H 0.13 0.16 -0.25 -0.55 8.40 7.88 1xl7B1 ASP 18 HA 0.05 0.13 0.48 -0.75 4.63 4.54 1xl7B1 ASP 18 HB2 0.05 0.03 0.02 -0.04 2.71 2.77 1xl7B1 ASP 18 HB3 0.02 -0.01 0.13 -0.04 2.70 2.79 1xl7B1 SER 19 H 0.15 0.47 -0.49 -0.55 8.46 8.05 1xl7B1 SER 19 HA 0.07 0.13 0.86 -0.75 4.49 4.80 1xl7B1 SER 19 HB2 0.18 0.11 0.05 -0.04 3.95 4.24 1xl7B1 SER 19 HB3 0.10 -0.06 0.10 -0.04 3.93 4.02 1xl7B1 LEU 20 H 0.16 0.22 -0.07 -0.55 8.37 8.13 1xl7B1 LEU 20 HA 0.10 0.09 0.44 -0.75 4.35 4.23 1xl7B1 LEU 20 HB2 0.30 -0.02 0.11 -0.04 1.64 1.98 1xl7B1 LEU 20 HB3 0.19 0.06 -0.07 -0.04 1.64 1.78 1xl7B1 LEU 20 HG 0.19 0.10 -0.03 -0.04 1.64 1.85 1xl7B1 LEU 20 HD13 0.18 -0.01 -0.12 -0.04 0.93 0.94 1xl7B1 LEU 20 HD23 0.07 0.02 -0.23 -0.04 0.89 0.71 1xl7B1 PRO 21 HA 0.12 0.02 0.55 -0.51 4.44 4.62 1xl7B1 PRO 21 HB2 0.29 0.07 0.05 -0.04 2.28 2.65 1xl7B1 PRO 21 HB3 0.13 -0.04 0.15 -0.04 2.02 2.22 1xl7B1 PRO 21 HG2 0.17 0.01 0.02 -0.04 2.03 2.19 1xl7B1 PRO 21 HG3 0.02 -0.03 0.08 -0.04 2.03 2.05 1xl7B1 PRO 21 HD2 0.05 0.29 0.34 -0.04 3.68 4.32 1xl7B1 PRO 21 HD3 0.06 0.10 0.25 -0.04 3.65 4.01 1xl7B1 SER 22 H 0.12 0.03 0.19 -0.55 8.46 8.26 1xl7B1 SER 22 HA 0.15 0.21 0.67 -0.75 4.49 4.76 1xl7B1 SER 22 HB2 0.07 -0.09 0.09 -0.04 3.95 3.97 1xl7B1 SER 22 HB3 0.07 0.15 0.15 -0.04 3.93 4.26 1xl7B1 LEU 23 H 0.08 0.53 0.38 -0.55 8.37 8.81 1xl7B1 LEU 23 HA -0.51 0.09 0.48 -0.75 4.35 3.65 1xl7B1 LEU 23 HB2 -0.10 0.09 0.20 -0.04 1.64 1.79 1xl7B1 LEU 23 HB3 -0.19 -0.27 0.18 -0.04 1.64 1.33 1xl7B1 LEU 23 HG -0.15 0.26 -0.08 -0.04 1.64 1.64 1xl7B1 LEU 23 HD13 -0.25 0.01 0.04 -0.04 0.93 0.69 1xl7B1 LEU 23 HD23 -0.86 -0.07 -0.02 -0.04 0.89 -0.10 1xl7B1 PRO 24 HA 0.05 0.11 0.62 -0.51 4.44 4.70 1xl7B1 PRO 24 HB2 -0.02 -0.01 -0.03 -0.04 2.28 2.18 1xl7B1 PRO 24 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 1xl7B1 PRO 24 HG2 -0.16 0.10 0.06 -0.04 2.03 1.98 1xl7B1 PRO 24 HG3 -0.24 0.09 0.06 -0.04 2.03 1.90 1xl7B1 PRO 24 HD2 -1.10 -0.00 0.22 -0.04 3.68 2.75 1xl7B1 PRO 24 HD3 -1.24 0.28 0.21 -0.04 3.65 2.86 1xl7B1 VAL 25 H -0.01 0.16 0.14 -0.55 8.24 7.98 1xl7B1 VAL 25 HA -0.09 0.14 0.80 -0.75 4.13 4.23 1xl7B1 VAL 25 HB -0.20 -0.05 0.13 -0.04 2.12 1.95 1xl7B1 VAL 25 HG13 -0.49 0.03 -0.09 -0.04 0.97 0.38 1xl7B1 VAL 25 HG23 -0.71 0.02 -0.11 -0.04 0.95 0.11 1xl7B1 PRO 26 HA 0.03 0.07 0.45 -0.51 4.44 4.49 1xl7B1 PRO 26 HB2 0.20 -0.08 -0.05 -0.04 2.28 2.30 1xl7B1 PRO 26 HB3 0.14 0.04 0.11 -0.04 2.02 2.27 1xl7B1 PRO 26 HG2 0.19 -0.02 0.04 -0.04 2.03 2.20 1xl7B1 PRO 26 HG3 0.11 0.38 0.08 -0.04 2.03 2.56 1xl7B1 PRO 26 HD2 -0.60 -0.04 0.13 -0.04 3.68 3.13 1xl7B1 PRO 26 HD3 0.09 0.29 0.20 -0.04 3.65 4.19 1xl7B1 ALA 27 H 0.07 0.13 0.17 -0.55 8.40 8.23 1xl7B1 ALA 27 HA 0.05 0.14 0.56 -0.75 4.34 4.35 1xl7B1 ALA 27 HB3 0.04 -0.01 0.14 -0.04 1.41 1.54 1xl7B1 LEU 28 H -0.27 0.21 0.18 -0.55 8.37 7.95 1xl7B1 LEU 28 HA 0.01 0.13 0.36 -0.75 4.35 4.10 1xl7B1 LEU 28 HB2 -1.08 0.10 0.12 -0.04 1.64 0.75 1xl7B1 LEU 28 HB3 -0.30 -0.04 0.13 -0.04 1.64 1.40 1xl7B1 LEU 28 HG -0.10 -0.05 -0.24 -0.04 1.64 1.21 1xl7B1 LEU 28 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.77 1xl7B1 LEU 28 HD23 -0.15 0.02 -0.10 -0.04 0.89 0.61 1xl7B1 GLU 29 H -0.06 0.12 -0.05 -0.55 8.60 8.06 1xl7B1 GLU 29 HA -0.02 0.09 0.40 -0.75 4.29 4.00 1xl7B1 GLU 29 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1xl7B1 GLU 29 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.99 1xl7B1 GLU 29 HG2 0.00 0.02 -0.38 -0.04 2.34 1.94 1xl7B1 GLU 29 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 1xl7B1 GLU 30 H 0.03 0.07 -0.29 -0.55 8.60 7.86 1xl7B1 GLU 30 HA 0.03 0.06 0.43 -0.75 4.29 4.05 1xl7B1 GLU 30 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 1xl7B1 GLU 30 HB3 0.07 0.08 -0.01 -0.04 1.99 2.10 1xl7B1 GLU 30 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1xl7B1 GLU 30 HG3 0.03 -0.09 0.04 -0.04 2.34 2.28 1xl7B1 SER 31 H 0.11 0.53 -0.14 -0.55 8.46 8.41 1xl7B1 SER 31 HA 0.16 0.05 0.35 -0.75 4.49 4.30 1xl7B1 SER 31 HB2 0.07 0.07 0.12 -0.04 3.95 4.17 1xl7B1 SER 31 HB3 0.14 -0.06 0.00 -0.04 3.93 3.96 1xl7B1 LEU 32 H -0.01 0.58 -0.16 -0.55 8.37 8.23 1xl7B1 LEU 32 HA -0.04 0.02 0.41 -0.75 4.35 3.98 1xl7B1 LEU 32 HB2 0.00 0.09 0.11 -0.04 1.64 1.81 1xl7B1 LEU 32 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1xl7B1 LEU 32 HG -0.01 0.14 0.06 -0.04 1.64 1.80 1xl7B1 LEU 32 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 1xl7B1 LEU 32 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1xl7B1 LYS 33 H -0.02 0.54 -0.16 -0.55 8.42 8.23 1xl7B1 LYS 33 HA -0.02 -0.01 0.46 -0.75 4.32 4.00 1xl7B1 LYS 33 HB2 -0.00 0.11 0.15 -0.04 1.87 2.08 1xl7B1 LYS 33 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 1xl7B1 LYS 33 HG2 -0.00 0.28 0.13 -0.04 1.46 1.83 1xl7B1 LYS 33 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.34 1xl7B1 LYS 33 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1xl7B1 LYS 33 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1xl7B1 LYS 33 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1xl7B1 LYS 33 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1xl7B1 LYS 34 H -0.08 0.62 -0.16 -0.55 8.42 8.25 1xl7B1 LYS 34 HA -0.02 0.02 0.47 -0.75 4.32 4.04 1xl7B1 LYS 34 HB2 -0.10 0.11 0.17 -0.04 1.87 2.01 1xl7B1 LYS 34 HB3 0.20 -0.06 0.03 -0.04 1.79 1.91 1xl7B1 LYS 34 HG2 0.09 -0.05 0.03 -0.04 1.46 1.49 1xl7B1 LYS 34 HG3 0.06 0.14 0.05 -0.04 1.46 1.67 1xl7B1 LYS 34 HD2 0.25 0.01 -0.09 -0.04 1.69 1.81 1xl7B1 LYS 34 HD3 0.25 -0.06 -0.00 -0.04 1.68 1.82 1xl7B1 LYS 34 HE2 0.09 -0.04 -0.01 -0.04 2.99 2.99 1xl7B1 LYS 34 HE3 0.09 -0.08 -0.05 -0.04 2.99 2.92 1xl7B1 TYR 35 H -0.46 0.51 -0.17 -0.55 8.29 7.62 1xl7B1 TYR 35 HA -0.80 0.03 0.38 -0.75 4.56 3.41 1xl7B1 TYR 35 HB2 -0.76 -0.02 0.06 -0.04 3.06 2.30 1xl7B1 TYR 35 HB3 -0.35 0.10 0.20 -0.04 2.98 2.89 1xl7B1 TYR 35 HD2 -0.03 0.00 -0.03 -0.04 7.15 7.04 1xl7B1 TYR 35 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.65 1xl7B1 LEU 36 H -0.13 0.60 -0.08 -0.55 8.37 8.21 1xl7B1 LEU 36 HA -0.34 -0.02 0.33 -0.75 4.35 3.56 1xl7B1 LEU 36 HB2 -0.05 0.13 0.21 -0.04 1.64 1.88 1xl7B1 LEU 36 HB3 0.05 0.00 -0.08 -0.04 1.64 1.57 1xl7B1 LEU 36 HG -0.09 -0.04 -0.01 -0.04 1.64 1.46 1xl7B1 LEU 36 HD13 -0.26 -0.02 -0.10 -0.04 0.93 0.51 1xl7B1 LEU 36 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 1xl7B1 GLU 37 H -0.05 0.52 -0.20 -0.55 8.60 8.32 1xl7B1 GLU 37 HA -0.01 -0.04 0.44 -0.75 4.29 3.93 1xl7B1 GLU 37 HB2 -0.00 0.01 0.16 -0.04 2.09 2.21 1xl7B1 GLU 37 HB3 0.00 0.17 0.19 -0.04 1.99 2.32 1xl7B1 GLU 37 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1xl7B1 GLU 37 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1xl7B1 SER 38 H -0.03 0.46 -0.27 -0.55 8.46 8.08 1xl7B1 SER 38 HA 0.10 0.01 0.46 -0.75 4.49 4.31 1xl7B1 SER 38 HB2 0.29 -0.03 0.13 -0.04 3.95 4.30 1xl7B1 SER 38 HB3 0.28 0.04 0.15 -0.04 3.93 4.36 1xl7B1 VAL 39 H -0.08 0.37 -0.25 -0.55 8.24 7.73 1xl7B1 VAL 39 HA 0.29 0.20 0.75 -0.75 4.13 4.61 1xl7B1 VAL 39 HB 0.06 -0.10 0.03 -0.04 2.12 2.07 1xl7B1 VAL 39 HG13 -0.38 0.06 -0.10 -0.04 0.97 0.51 1xl7B1 VAL 39 HG23 0.00 0.04 -0.04 -0.04 0.95 0.92 1xl7B1 LYS 40 H -0.02 0.34 -0.18 -0.55 8.42 8.01 1xl7B1 LYS 40 HA -0.15 -0.08 0.32 -0.75 4.32 3.65 1xl7B1 LYS 40 HB2 -0.14 0.18 0.16 -0.04 1.87 2.03 1xl7B1 LYS 40 HB3 -0.22 -0.06 0.00 -0.04 1.79 1.47 1xl7B1 LYS 40 HG2 -0.74 -0.11 0.04 -0.04 1.46 0.61 1xl7B1 LYS 40 HG3 -0.14 0.20 0.14 -0.04 1.46 1.62 1xl7B1 LYS 40 HD2 -0.12 0.05 0.11 -0.04 1.69 1.69 1xl7B1 LYS 40 HD3 -0.22 -0.04 0.03 -0.04 1.68 1.40 1xl7B1 LYS 40 HE2 -0.35 -0.05 -0.03 -0.04 2.99 2.52 1xl7B1 LYS 40 HE3 -0.03 0.00 -0.08 -0.04 2.99 2.85 1xl7B1 PRO 41 HA -0.27 0.03 0.41 -0.51 4.44 4.10 1xl7B1 PRO 41 HB2 -1.42 0.10 -0.10 -0.04 2.28 0.81 1xl7B1 PRO 41 HB3 -0.45 -0.03 -0.01 -0.04 2.02 1.48 1xl7B1 PRO 41 HG2 -0.23 0.29 -0.12 -0.04 2.03 1.93 1xl7B1 PRO 41 HG3 -0.20 -0.14 -0.18 -0.04 2.03 1.47 1xl7B1 PRO 41 HD2 -0.19 0.36 -0.33 -0.04 3.68 3.49 1xl7B1 PRO 41 HD3 -0.12 0.08 -0.01 -0.04 3.65 3.56 1xl7B1 PHE 42 H -0.13 0.52 -0.45 -0.55 8.34 7.72 1xl7B1 PHE 42 HA 0.02 0.21 0.88 -0.75 4.62 4.98 1xl7B1 PHE 42 HB2 0.01 -0.00 -0.02 -0.04 3.15 3.09 1xl7B1 PHE 42 HB3 0.01 -0.06 0.05 -0.04 3.06 3.02 1xl7B1 PHE 42 HD2 0.01 0.01 -0.00 -0.04 7.28 7.26 1xl7B1 PHE 42 HE2 0.03 0.12 -0.05 -0.04 7.38 7.43 1xl7B1 PHE 42 HZ 0.04 -0.11 -0.07 -0.04 7.32 7.13 1xl7B1 ALA 43 H 0.02 0.39 -0.06 -0.55 8.40 8.20 1xl7B1 ALA 43 HA 0.09 0.18 1.13 -0.75 4.34 4.98 1xl7B1 ALA 43 HB3 0.13 -0.04 -0.07 -0.04 1.41 1.39 1xl7B1 ASN 44 H 0.06 0.02 0.18 -0.55 8.53 8.24 1xl7B1 ASN 44 HA 0.02 0.29 0.74 -0.75 4.76 5.05 1xl7B1 ASN 44 HB2 0.02 -0.03 0.19 -0.04 2.88 3.02 1xl7B1 ASN 44 HB3 0.03 0.17 0.10 -0.04 2.79 3.04 1xl7B1 ASN 44 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 1xl7B1 ASN 44 HD22 0.03 0.16 0.05 -0.04 7.74 7.94 1xl7B1 GLU 45 H 0.02 0.21 0.15 -0.55 8.60 8.44 1xl7B1 GLU 45 HA 0.06 0.14 0.35 -0.75 4.29 4.09 1xl7B1 GLU 45 HB2 0.02 -0.04 0.14 -0.04 2.09 2.18 1xl7B1 GLU 45 HB3 0.04 0.02 0.01 -0.04 1.99 2.01 1xl7B1 GLU 45 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 1xl7B1 GLU 45 HG3 0.01 0.03 0.11 -0.04 2.34 2.44 1xl7B1 ASP 46 H 0.04 0.11 -0.11 -0.55 8.40 7.90 1xl7B1 ASP 46 HA 0.03 0.11 0.50 -0.75 4.63 4.52 1xl7B1 ASP 46 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 1xl7B1 ASP 46 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1xl7B1 GLU 47 H 0.05 0.10 -0.15 -0.55 8.60 8.05 1xl7B1 GLU 47 HA 0.03 0.07 0.44 -0.75 4.29 4.08 1xl7B1 GLU 47 HB2 0.08 0.03 0.14 -0.04 2.09 2.29 1xl7B1 GLU 47 HB3 0.06 0.04 0.04 -0.04 1.99 2.09 1xl7B1 GLU 47 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1xl7B1 GLU 47 HG3 0.04 -0.11 0.08 -0.04 2.34 2.31 1xl7B1 TYR 48 H 0.16 0.48 -0.26 -0.55 8.29 8.11 1xl7B1 TYR 48 HA -0.02 0.06 0.38 -0.75 4.56 4.23 1xl7B1 TYR 48 HB2 -0.01 0.11 -0.03 -0.04 3.06 3.08 1xl7B1 TYR 48 HB3 -0.01 0.06 0.04 -0.04 2.98 3.03 1xl7B1 TYR 48 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 1xl7B1 TYR 48 HE2 -0.06 0.11 -0.04 -0.04 6.85 6.81 1xl7B1 LYS 49 H 0.07 0.48 -0.10 -0.55 8.42 8.31 1xl7B1 LYS 49 HA -0.09 0.03 0.45 -0.75 4.32 3.95 1xl7B1 LYS 49 HB2 0.01 0.08 0.16 -0.04 1.87 2.09 1xl7B1 LYS 49 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.74 1xl7B1 LYS 49 HG2 0.08 0.26 0.13 -0.04 1.46 1.90 1xl7B1 LYS 49 HG3 0.04 -0.04 0.03 -0.04 1.46 1.44 1xl7B1 LYS 49 HD2 0.02 -0.03 0.03 -0.04 1.69 1.68 1xl7B1 LYS 49 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.64 1xl7B1 LYS 49 HE2 0.12 0.02 -0.00 -0.04 2.99 3.09 1xl7B1 LYS 49 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.99 1xl7B1 LYS 50 H -0.02 0.46 -0.29 -0.55 8.42 8.01 1xl7B1 LYS 50 HA -0.03 0.01 0.44 -0.75 4.32 3.98 1xl7B1 LYS 50 HB2 -0.01 0.01 0.12 -0.04 1.87 1.96 1xl7B1 LYS 50 HB3 -0.01 0.16 0.20 -0.04 1.79 2.10 1xl7B1 LYS 50 HG2 -0.02 -0.02 -0.26 -0.04 1.46 1.12 1xl7B1 LYS 50 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 1xl7B1 LYS 50 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1xl7B1 LYS 50 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1xl7B1 LYS 50 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1xl7B1 LYS 50 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1xl7B1 THR 51 H -0.10 0.52 -0.14 -0.55 8.28 8.01 1xl7B1 THR 51 HA -0.05 -0.01 0.45 -0.75 4.39 4.02 1xl7B1 THR 51 HB -0.24 0.14 0.14 -0.04 4.32 4.32 1xl7B1 THR 51 HG23 -0.06 -0.01 -0.09 -0.04 1.22 1.02 1xl7B1 GLU 52 H -0.31 0.61 -0.14 -0.55 8.60 8.20 1xl7B1 GLU 52 HA -0.20 0.01 0.40 -0.75 4.29 3.74 1xl7B1 GLU 52 HB2 -0.19 0.15 0.18 -0.04 2.09 2.19 1xl7B1 GLU 52 HB3 -0.12 -0.06 -0.02 -0.04 1.99 1.75 1xl7B1 GLU 52 HG2 -0.34 -0.04 0.03 -0.04 2.34 1.94 1xl7B1 GLU 52 HG3 -0.92 0.20 0.03 -0.04 2.34 1.60 1xl7B1 GLU 53 H -0.09 0.48 -0.23 -0.55 8.60 8.22 1xl7B1 GLU 53 HA -0.03 0.00 0.43 -0.75 4.29 3.94 1xl7B1 GLU 53 HB2 -0.03 0.15 0.15 -0.04 2.09 2.32 1xl7B1 GLU 53 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1xl7B1 GLU 53 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.25 1xl7B1 GLU 53 HG3 -0.04 0.39 0.15 -0.04 2.34 2.80 1xl7B1 ILE 54 H -0.04 0.52 -0.09 -0.55 8.25 8.09 1xl7B1 ILE 54 HA -0.01 -0.02 0.41 -0.75 4.18 3.81 1xl7B1 ILE 54 HB -0.04 0.14 0.20 -0.04 1.89 2.14 1xl7B1 ILE 54 HG12 -0.02 -0.08 -0.00 -0.04 1.49 1.35 1xl7B1 ILE 54 HG13 -0.03 0.17 0.09 -0.04 1.21 1.40 1xl7B1 ILE 54 HG23 -0.09 -0.02 -0.22 -0.04 0.93 0.56 1xl7B1 ILE 54 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 1xl7B1 VAL 55 H -0.03 0.77 -0.10 -0.55 8.24 8.32 1xl7B1 VAL 55 HA 0.01 -0.04 0.44 -0.75 4.13 3.80 1xl7B1 VAL 55 HB -0.03 0.12 0.14 -0.04 2.12 2.32 1xl7B1 VAL 55 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1xl7B1 VAL 55 HG23 0.07 0.03 0.02 -0.04 0.95 1.02 1xl7B1 GLN 56 H -0.01 0.69 -0.06 -0.55 8.47 8.54 1xl7B1 GLN 56 HA 0.01 0.01 0.45 -0.75 4.36 4.08 1xl7B1 GLN 56 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 1xl7B1 GLN 56 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 1xl7B1 GLN 56 HG2 -0.00 -0.01 -0.22 -0.04 2.40 2.12 1xl7B1 GLN 56 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.34 1xl7B1 GLN 56 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1xl7B1 GLN 56 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1xl7B1 LYS 57 H 0.02 0.62 -0.13 -0.55 8.42 8.38 1xl7B1 LYS 57 HA 0.01 0.02 0.40 -0.75 4.32 4.00 1xl7B1 LYS 57 HB2 0.02 0.05 0.13 -0.04 1.87 2.02 1xl7B1 LYS 57 HB3 0.04 0.13 0.17 -0.04 1.79 2.09 1xl7B1 LYS 57 HG2 0.04 -0.09 -0.18 -0.04 1.46 1.18 1xl7B1 LYS 57 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1xl7B1 LYS 57 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1xl7B1 LYS 57 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1xl7B1 LYS 57 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.90 1xl7B1 LYS 57 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1xl7B1 PHE 58 H 0.16 0.55 -0.21 -0.55 8.34 8.29 1xl7B1 PHE 58 HA -0.03 -0.13 0.45 -0.75 4.62 4.16 1xl7B1 PHE 58 HB2 -0.07 0.08 0.15 -0.04 3.15 3.27 1xl7B1 PHE 58 HB3 -0.07 0.18 0.20 -0.04 3.06 3.33 1xl7B1 PHE 58 HD2 -0.07 0.02 -0.04 -0.04 7.28 7.16 1xl7B1 PHE 58 HE2 -0.02 0.05 -0.05 -0.04 7.38 7.32 1xl7B1 PHE 58 HZ 0.07 0.07 -0.03 -0.04 7.32 7.39 1xl7B1 GLN 59 H 0.12 0.72 -0.05 -0.55 8.47 8.72 1xl7B1 GLN 59 HA -0.10 -0.04 0.31 -0.75 4.36 3.78 1xl7B1 GLN 59 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1xl7B1 GLN 59 HB3 0.02 0.13 0.19 -0.04 2.02 2.31 1xl7B1 GLN 59 HG2 -0.03 0.05 -0.41 -0.04 2.40 1.97 1xl7B1 GLN 59 HG3 -0.04 -0.09 -0.06 -0.04 2.39 2.16 1xl7B1 GLN 59 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1xl7B1 GLN 59 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.59 1xl7B1 GLU 60 H -0.02 0.57 -0.18 -0.55 8.60 8.43 1xl7B1 GLU 60 HA -0.04 0.09 0.66 -0.75 4.29 4.25 1xl7B1 GLU 60 HB2 -0.01 0.06 0.09 -0.04 2.09 2.18 1xl7B1 GLU 60 HB3 -0.02 -0.05 0.12 -0.04 1.99 1.99 1xl7B1 GLU 60 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1xl7B1 GLU 60 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 1xl7B1 GLY 61 H -0.08 0.26 -0.37 -0.55 8.43 7.69 1xl7B1 GLY 61 HA2 -0.05 0.22 0.97 -0.51 4.01 4.64 1xl7B1 GLY 61 HA3 -0.04 -0.03 0.43 -0.51 4.01 3.86 1xl7B1 ALA 62 H -0.06 0.16 0.19 -0.55 8.40 8.15 1xl7B1 ALA 62 HA -0.08 0.08 0.44 -0.75 4.34 4.02 1xl7B1 ALA 62 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1xl7B1 GLY 63 H -0.64 0.32 -0.01 -0.55 8.43 7.56 1xl7B1 GLY 63 HA2 -1.02 0.02 0.42 -0.51 4.01 2.92 1xl7B1 GLY 63 HA3 -2.01 0.05 0.18 -0.51 4.01 1.72 1xl7B1 LYS 64 H -0.27 0.35 -0.26 -0.55 8.42 7.68 1xl7B1 LYS 64 HA -0.07 -0.02 0.45 -0.75 4.32 3.93 1xl7B1 LYS 64 HB2 -0.09 0.37 0.11 -0.04 1.87 2.22 1xl7B1 LYS 64 HB3 -0.08 0.16 0.03 -0.04 1.79 1.87 1xl7B1 LYS 64 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 1xl7B1 LYS 64 HG3 -0.01 -0.07 -0.14 -0.04 1.46 1.20 1xl7B1 LYS 64 HD2 -0.01 -0.09 0.10 -0.04 1.69 1.65 1xl7B1 LYS 64 HD3 -0.04 0.10 0.08 -0.04 1.68 1.78 1xl7B1 LYS 64 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1xl7B1 LYS 64 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1xl7B1 ARG 65 H -0.10 0.36 -0.18 -0.55 8.46 7.98 1xl7B1 ARG 65 HA -0.02 0.03 0.45 -0.75 4.34 4.05 1xl7B1 ARG 65 HB2 -0.05 0.11 0.16 -0.04 1.90 2.08 1xl7B1 ARG 65 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 1xl7B1 ARG 65 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.60 1xl7B1 ARG 65 HG3 -0.04 0.12 0.02 -0.04 1.67 1.72 1xl7B1 ARG 65 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1xl7B1 ARG 65 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1xl7B1 LEU 66 H -0.08 0.54 -0.05 -0.55 8.37 8.23 1xl7B1 LEU 66 HA 0.02 0.05 0.44 -0.75 4.35 4.11 1xl7B1 LEU 66 HB2 -0.02 0.04 0.18 -0.04 1.64 1.81 1xl7B1 LEU 66 HB3 0.08 0.00 0.09 -0.04 1.64 1.77 1xl7B1 LEU 66 HG -0.03 0.24 0.08 -0.04 1.64 1.89 1xl7B1 LEU 66 HD13 0.19 -0.00 -0.04 -0.04 0.93 1.03 1xl7B1 LEU 66 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1xl7B1 HIS 67 H 0.05 0.64 -0.19 -0.55 8.41 8.37 1xl7B1 HIS 67 HA 0.05 0.01 0.41 -0.75 4.63 4.35 1xl7B1 HIS 67 HB2 0.02 0.01 0.13 -0.04 3.26 3.38 1xl7B1 HIS 67 HB3 -0.03 0.14 0.22 -0.04 3.20 3.49 1xl7B1 HIS 67 HD2 -0.00 0.03 -0.07 -0.04 6.97 6.88 1xl7B1 HIS 67 HE1 -0.10 0.41 -0.01 -0.04 7.75 7.99 1xl7B1 GLN 68 H 0.02 0.53 -0.17 -0.55 8.47 8.31 1xl7B1 GLN 68 HA -0.10 -0.00 0.48 -0.75 4.36 3.98 1xl7B1 GLN 68 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 1xl7B1 GLN 68 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.97 1xl7B1 GLN 68 HG2 0.03 -0.08 0.06 -0.04 2.40 2.37 1xl7B1 GLN 68 HG3 0.05 0.30 0.15 -0.04 2.39 2.85 1xl7B1 GLN 68 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1xl7B1 GLN 68 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1xl7B1 LYS 69 H -0.02 0.45 -0.25 -0.55 8.42 8.03 1xl7B1 LYS 69 HA -0.02 0.02 0.51 -0.75 4.32 4.07 1xl7B1 LYS 69 HB2 0.02 0.15 0.20 -0.04 1.87 2.20 1xl7B1 LYS 69 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1xl7B1 LYS 69 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1xl7B1 LYS 69 HG3 0.03 0.00 0.02 -0.04 1.46 1.46 1xl7B1 LYS 69 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 1xl7B1 LYS 69 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 1xl7B1 LYS 69 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1xl7B1 LYS 69 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1xl7B1 LEU 70 H -0.09 0.36 -0.26 -0.55 8.37 7.83 1xl7B1 LEU 70 HA -0.05 0.05 0.46 -0.75 4.35 4.05 1xl7B1 LEU 70 HB2 -0.04 0.02 0.06 -0.04 1.64 1.63 1xl7B1 LEU 70 HB3 -0.32 0.14 0.17 -0.04 1.64 1.60 1xl7B1 LEU 70 HG -0.74 -0.01 -0.16 -0.04 1.64 0.68 1xl7B1 LEU 70 HD13 -0.29 -0.01 -0.01 -0.04 0.93 0.59 1xl7B1 LEU 70 HD23 -0.40 -0.01 -0.04 -0.04 0.89 0.40 1xl7B1 LEU 71 H -0.31 0.52 -0.07 -0.55 8.37 7.96 1xl7B1 LEU 71 HA -0.26 0.03 0.40 -0.75 4.35 3.77 1xl7B1 LEU 71 HB2 -0.17 0.13 0.18 -0.04 1.64 1.74 1xl7B1 LEU 71 HB3 -0.13 -0.04 0.03 -0.04 1.64 1.47 1xl7B1 LEU 71 HG -0.65 0.13 0.07 -0.04 1.64 1.15 1xl7B1 LEU 71 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.83 1xl7B1 LEU 71 HD23 -0.16 -0.01 0.02 -0.04 0.89 0.71 1xl7B1 GLU 72 H -0.10 0.37 -0.35 -0.55 8.60 7.97 1xl7B1 GLU 72 HA -0.05 0.00 0.43 -0.75 4.29 3.92 1xl7B1 GLU 72 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 1xl7B1 GLU 72 HB3 -0.03 0.17 0.19 -0.04 1.99 2.28 1xl7B1 GLU 72 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.13 1xl7B1 GLU 72 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.27 1xl7B1 ARG 73 H -0.07 0.51 -0.10 -0.55 8.46 8.25 1xl7B1 ARG 73 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 1xl7B1 ARG 73 HB2 -0.04 0.01 0.15 -0.04 1.90 1.98 1xl7B1 ARG 73 HB3 -0.09 0.12 0.19 -0.04 1.80 1.97 1xl7B1 ARG 73 HG2 -0.10 -0.03 -0.17 -0.04 1.67 1.33 1xl7B1 ARG 73 HG3 -0.17 -0.04 0.03 -0.04 1.67 1.45 1xl7B1 ARG 73 HD2 -0.50 -0.04 0.02 -0.04 3.22 2.66 1xl7B1 ARG 73 HD3 -0.23 -0.00 0.01 -0.04 3.22 2.96 1xl7B1 ALA 74 H -0.12 0.54 -0.20 -0.55 8.40 8.07 1xl7B1 ALA 74 HA 0.11 -0.03 0.40 -0.75 4.34 4.07 1xl7B1 ALA 74 HB3 -0.12 0.02 0.08 -0.04 1.41 1.35 1xl7B1 ARG 75 H -0.04 0.36 -0.41 -0.55 8.46 7.81 1xl7B1 ARG 75 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1xl7B1 ARG 75 HB2 -0.03 0.34 0.23 -0.04 1.90 2.40 1xl7B1 ARG 75 HB3 -0.02 -0.09 -0.01 -0.04 1.80 1.64 1xl7B1 ARG 75 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.64 1xl7B1 ARG 75 HG3 -0.04 0.04 0.05 -0.04 1.67 1.69 1xl7B1 ARG 75 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1xl7B1 ARG 75 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 1xl7B1 GLY 76 H -0.01 0.36 -0.28 -0.55 8.43 7.95 1xl7B1 GLY 76 HA2 -0.01 0.10 0.72 -0.51 4.01 4.31 1xl7B1 GLY 76 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.76 1xl7B1 LYS 77 H 0.02 0.55 -0.44 -0.55 8.42 8.00 1xl7B1 LYS 77 HA -0.01 0.09 0.81 -0.75 4.32 4.46 1xl7B1 LYS 77 HB2 0.07 0.01 -0.12 -0.04 1.87 1.79 1xl7B1 LYS 77 HB3 0.04 -0.16 -0.29 -0.04 1.79 1.33 1xl7B1 LYS 77 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 1xl7B1 LYS 77 HG3 -0.02 0.03 -0.54 -0.04 1.46 0.89 1xl7B1 LYS 77 HD2 -0.06 -0.01 -0.11 -0.04 1.69 1.47 1xl7B1 LYS 77 HD3 -0.05 -0.00 -0.09 -0.04 1.68 1.49 1xl7B1 LYS 77 HE2 -0.09 0.01 -0.04 -0.04 2.99 2.83 1xl7B1 LYS 77 HE3 -0.19 -0.04 -0.02 -0.04 2.99 2.70 1xl7B1 ARG 78 H -0.04 0.17 0.11 -0.55 8.46 8.14 1xl7B1 ARG 78 HA -0.02 0.11 0.54 -0.75 4.34 4.22 1xl7B1 ARG 78 HB2 -0.29 -0.02 0.06 -0.04 1.90 1.61 1xl7B1 ARG 78 HB3 -0.34 0.07 0.08 -0.04 1.80 1.56 1xl7B1 ARG 78 HG2 -0.18 0.03 0.01 -0.04 1.67 1.49 1xl7B1 ARG 78 HG3 -0.21 -0.04 0.04 -0.04 1.67 1.42 1xl7B1 ARG 78 HD2 -0.33 -0.02 0.01 -0.04 3.22 2.84 1xl7B1 ARG 78 HD3 -0.90 -0.02 0.01 -0.04 3.22 2.26 1xl7B1 ASN 79 H 0.07 0.06 -0.34 -0.55 8.53 7.77 1xl7B1 ASN 79 HA -0.03 0.12 0.65 -0.75 4.76 4.75 1xl7B1 ASN 79 HB2 0.16 0.33 -0.12 -0.04 2.88 3.21 1xl7B1 ASN 79 HB3 0.08 -0.08 0.13 -0.04 2.79 2.88 1xl7B1 ASN 79 HD21 -0.08 -0.10 -0.12 -0.04 7.03 6.69 1xl7B1 ASN 79 HD22 0.06 0.58 -0.15 -0.04 7.74 8.19 1xl7B1 TRP 80 H 0.07 0.35 -0.00 -0.55 7.97 7.84 1xl7B1 TRP 80 HA -0.13 0.10 0.29 -0.75 4.62 4.12 1xl7B1 TRP 80 HB2 -0.13 -0.02 -0.01 -0.04 3.23 3.03 1xl7B1 TRP 80 HB3 -0.07 0.09 0.02 -0.04 3.23 3.23 1xl7B1 TRP 80 HD1 -0.05 0.25 -0.10 -0.04 7.22 7.29 1xl7B1 TRP 80 HE1 -0.07 0.58 -0.31 -0.04 10.20 10.37 1xl7B1 TRP 80 HE3 0.17 -0.01 -0.37 -0.04 7.59 7.34 1xl7B1 TRP 80 HZ2 0.04 0.03 -0.07 -0.04 7.44 7.39 1xl7B1 TRP 80 HZ3 0.55 -0.04 -0.04 -0.04 7.13 7.56 1xl7B1 TRP 80 HH2 0.22 0.00 -0.39 -0.04 7.19 6.99 1xl7B1 LEU 81 H -0.70 0.05 -0.42 -0.55 8.37 6.76 1xl7B1 LEU 81 HA 0.01 0.18 0.79 -0.75 4.35 4.57 1xl7B1 LEU 81 HB2 -2.12 0.02 -0.05 -0.04 1.64 -0.56 1xl7B1 LEU 81 HB3 -0.85 0.05 0.01 -0.04 1.64 0.81 1xl7B1 LEU 81 HG -0.08 -0.01 -0.28 -0.04 1.64 1.23 1xl7B1 LEU 81 HD13 0.17 -0.01 -0.00 -0.04 0.93 1.05 1xl7B1 LEU 81 HD23 -0.51 0.01 -0.02 -0.04 0.89 0.33 1xl7B1 GLU 82 H -0.12 0.15 -0.10 -0.55 8.60 7.98 1xl7B1 GLU 82 HA 0.12 0.08 0.32 -0.75 4.29 4.05 1xl7B1 GLU 82 HB2 0.06 0.10 0.11 -0.04 2.09 2.32 1xl7B1 GLU 82 HB3 0.06 0.01 0.11 -0.04 1.99 2.14 1xl7B1 GLU 82 HG2 0.11 -0.03 -0.28 -0.04 2.34 2.10 1xl7B1 GLU 82 HG3 0.12 0.05 -0.03 -0.04 2.34 2.43 1xl7B1 GLU 83 H 0.04 0.16 -0.16 -0.55 8.60 8.10 1xl7B1 GLU 83 HA 0.13 0.12 0.46 -0.75 4.29 4.24 1xl7B1 GLU 83 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 1xl7B1 GLU 83 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.96 1xl7B1 GLU 83 HG2 0.13 -0.01 -0.26 -0.04 2.34 2.15 1xl7B1 GLU 83 HG3 0.10 0.01 -0.00 -0.04 2.34 2.40 1xl7B1 TRP 84 H 0.25 0.16 -0.14 -0.55 7.97 7.70 1xl7B1 TRP 84 HA 0.11 0.02 0.40 -0.75 4.62 4.40 1xl7B1 TRP 84 HB2 0.20 0.13 0.17 -0.04 3.23 3.69 1xl7B1 TRP 84 HB3 0.21 -0.03 -0.06 -0.04 3.23 3.31 1xl7B1 TRP 84 HD1 0.10 -0.02 -0.02 -0.04 7.22 7.24 1xl7B1 TRP 84 HE1 0.09 0.01 -0.03 -0.04 10.20 10.23 1xl7B1 TRP 84 HE3 0.51 -0.03 0.03 -0.04 7.59 8.06 1xl7B1 TRP 84 HZ2 0.09 0.01 -0.11 -0.04 7.44 7.39 1xl7B1 TRP 84 HZ3 0.32 -0.08 0.03 -0.04 7.13 7.36 1xl7B1 TRP 84 HH2 0.09 -0.03 -0.02 -0.04 7.19 7.19 1xl7B1 TRP 85 H 0.50 0.66 -0.15 -0.55 7.97 8.43 1xl7B1 TRP 85 HA 0.12 -0.05 0.37 -0.75 4.62 4.31 1xl7B1 TRP 85 HB2 0.08 -0.06 -0.00 -0.04 3.23 3.20 1xl7B1 TRP 85 HB3 0.10 0.15 0.03 -0.04 3.23 3.47 1xl7B1 TRP 85 HD1 0.17 0.10 -0.13 -0.04 7.22 7.32 1xl7B1 TRP 85 HE1 0.25 0.08 -0.11 -0.04 10.20 10.37 1xl7B1 TRP 85 HE3 0.08 -0.05 -0.04 -0.04 7.59 7.54 1xl7B1 TRP 85 HZ2 0.05 0.06 -0.10 -0.04 7.44 7.41 1xl7B1 TRP 85 HZ3 0.07 -0.07 -0.07 -0.04 7.13 7.02 1xl7B1 TRP 85 HH2 0.08 -0.01 -0.09 -0.04 7.19 7.13 1xl7B1 LEU 86 H 0.30 0.56 -0.08 -0.55 8.37 8.60 1xl7B1 LEU 86 HA 0.18 0.11 0.35 -0.75 4.35 4.24 1xl7B1 LEU 86 HB2 0.16 0.09 0.12 -0.04 1.64 1.97 1xl7B1 LEU 86 HB3 0.14 0.04 0.18 -0.04 1.64 1.95 1xl7B1 LEU 86 HG 0.08 -0.09 -0.23 -0.04 1.64 1.36 1xl7B1 LEU 86 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1xl7B1 LEU 86 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1xl7B1 ASN 87 H 0.14 0.53 -0.21 -0.55 8.53 8.45 1xl7B1 ASN 87 HA 0.05 -0.03 0.48 -0.75 4.76 4.51 1xl7B1 ASN 87 HB2 0.16 0.07 0.17 -0.04 2.88 3.24 1xl7B1 ASN 87 HB3 0.08 -0.05 -0.04 -0.04 2.79 2.74 1xl7B1 ASN 87 HD21 0.11 -0.03 -0.03 -0.04 7.03 7.03 1xl7B1 ASN 87 HD22 0.18 -0.05 -0.05 -0.04 7.74 7.78 1xl7B1 VAL 88 H 0.04 0.79 0.13 -0.55 8.24 8.64 1xl7B1 VAL 88 HA -0.07 0.02 0.41 -0.75 4.13 3.73 1xl7B1 VAL 88 HB -0.02 0.04 0.06 -0.04 2.12 2.17 1xl7B1 VAL 88 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 1xl7B1 VAL 88 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.89 1xl7B1 ALA 89 H -0.46 0.57 -0.07 -0.55 8.40 7.89 1xl7B1 ALA 89 HA -0.61 0.06 0.56 -0.75 4.34 3.60 1xl7B1 ALA 89 HB3 -1.90 0.02 0.03 -0.04 1.41 -0.48 1xl7B1 TYR 90 H -0.21 0.18 -0.38 -0.55 8.29 7.33 1xl7B1 TYR 90 HA -0.13 0.22 1.02 -0.75 4.56 4.91 1xl7B1 TYR 90 HB2 -0.11 0.15 0.18 -0.04 3.06 3.24 1xl7B1 TYR 90 HB3 -0.05 -0.10 -0.07 -0.04 2.98 2.71 1xl7B1 TYR 90 HD2 -0.20 -0.02 -0.10 -0.04 7.15 6.80 1xl7B1 TYR 90 HE2 -0.31 -0.04 -0.17 -0.04 6.85 6.30 1xl7B1 LEU 91 H 0.09 0.59 0.29 -0.55 8.37 8.79 1xl7B1 LEU 91 HA 0.06 0.04 0.37 -0.75 4.35 4.06 1xl7B1 LEU 91 HB2 0.05 -0.04 0.07 -0.04 1.64 1.67 1xl7B1 LEU 91 HB3 0.04 0.05 0.02 -0.04 1.64 1.71 1xl7B1 LEU 91 HG 0.07 0.17 -0.06 -0.04 1.64 1.78 1xl7B1 LEU 91 HD13 0.04 0.02 -0.17 -0.04 0.93 0.79 1xl7B1 LEU 91 HD23 0.04 -0.03 -0.25 -0.04 0.89 0.62 1xl7B1 ASP 92 H -0.01 0.62 -0.04 -0.55 8.40 8.41 1xl7B1 ASP 92 HA 0.00 0.16 0.76 -0.75 4.63 4.80 1xl7B1 ASP 92 HB2 -0.03 0.12 0.01 -0.04 2.71 2.77 1xl7B1 ASP 92 HB3 -0.02 -0.08 0.01 -0.04 2.70 2.57 1xl7B1 VAL 93 H -0.03 0.20 -0.31 -0.55 8.24 7.56 1xl7B1 VAL 93 HA -0.03 -0.09 0.41 -0.75 4.13 3.67 1xl7B1 VAL 93 HB -0.01 0.22 0.05 -0.04 2.12 2.34 1xl7B1 VAL 93 HG13 -0.01 -0.04 -0.08 -0.04 0.97 0.79 1xl7B1 VAL 93 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 1xl7B1 ARG 94 H -0.01 0.03 0.21 -0.55 8.46 8.15 1xl7B1 ARG 94 HA 0.02 0.22 0.79 -0.75 4.34 4.61 1xl7B1 ARG 94 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 1xl7B1 ARG 94 HB3 0.01 -0.19 0.12 -0.04 1.80 1.70 1xl7B1 ARG 94 HG2 -0.01 0.18 0.10 -0.04 1.67 1.90 1xl7B1 ARG 94 HG3 -0.01 -0.08 0.07 -0.04 1.67 1.61 1xl7B1 ARG 94 HD2 -0.00 0.01 0.06 -0.04 3.22 3.25 1xl7B1 ARG 94 HD3 0.01 -0.23 0.03 -0.04 3.22 2.99 1xl7B1 ILE 95 H 0.00 0.06 -0.02 -0.55 8.25 7.75 1xl7B1 ILE 95 HA 0.00 -0.01 0.39 -0.75 4.18 3.81 1xl7B1 ILE 95 HB 0.01 0.07 0.06 -0.04 1.89 1.98 1xl7B1 ILE 95 HG12 0.02 -0.09 -0.10 -0.04 1.49 1.28 1xl7B1 ILE 95 HG13 0.04 0.09 -0.52 -0.04 1.21 0.78 1xl7B1 ILE 95 HG23 -0.01 -0.02 0.05 -0.04 0.93 0.91 1xl7B1 ILE 95 HD13 0.04 0.03 -0.08 -0.04 0.88 0.82 1xl7B1 PRO 96 HA 0.04 0.24 0.31 -0.51 4.44 4.52 1xl7B1 PRO 96 HB2 0.06 -0.06 0.12 -0.04 2.28 2.35 1xl7B1 PRO 96 HB3 0.03 0.41 0.00 -0.04 2.02 2.42 1xl7B1 PRO 96 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 1xl7B1 PRO 96 HG3 0.01 -0.11 -0.04 -0.04 2.03 1.84 1xl7B1 PRO 96 HD2 0.01 0.14 0.17 -0.04 3.68 3.95 1xl7B1 PRO 96 HD3 -0.00 0.03 0.23 -0.04 3.65 3.87 1xl7B1 SER 97 H 0.05 0.21 0.17 -0.55 8.46 8.35 1xl7B1 SER 97 HA 0.08 0.12 0.44 -0.75 4.49 4.38 1xl7B1 SER 97 HB2 0.09 -0.03 -0.01 -0.04 3.95 3.96 1xl7B1 SER 97 HB3 0.08 0.13 0.02 -0.04 3.93 4.12 1xl7B1 GLN 98 H 0.02 0.13 -0.10 -0.55 8.47 7.98 1xl7B1 GLN 98 HA 0.01 0.12 0.32 -0.75 4.36 4.06 1xl7B1 GLN 98 HB2 -0.11 0.06 0.08 -0.04 2.15 2.14 1xl7B1 GLN 98 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 1xl7B1 GLN 98 HG2 -0.00 0.18 -0.21 -0.04 2.40 2.32 1xl7B1 GLN 98 HG3 -0.07 0.02 -0.04 -0.04 2.39 2.27 1xl7B1 GLN 98 HE21 -0.41 -0.11 -0.12 -0.04 6.97 6.28 1xl7B1 GLN 98 HE22 -0.32 0.23 -0.15 -0.04 7.69 7.41 1xl7B1 LEU 99 H 0.14 0.01 -0.19 -0.55 8.37 7.78 1xl7B1 LEU 99 HA 0.16 0.32 0.67 -0.75 4.35 4.75 1xl7B1 LEU 99 HB2 0.14 0.04 0.07 -0.04 1.64 1.84 1xl7B1 LEU 99 HB3 0.15 -0.09 0.08 -0.04 1.64 1.73 1xl7B1 LEU 99 HG 0.30 0.03 -0.42 -0.04 1.64 1.50 1xl7B1 LEU 99 HD13 0.10 0.03 -0.05 -0.04 0.93 0.97 1xl7B1 LEU 99 HD23 0.13 -0.00 -0.20 -0.04 0.89 0.78 1xl7B1 ASN 100 H 0.14 0.18 -0.11 -0.55 8.53 8.19 1xl7B1 ASN 100 HA 0.24 0.14 0.50 -0.75 4.76 4.88 1xl7B1 ASN 100 HB2 0.12 0.14 -0.02 -0.04 2.88 3.08 1xl7B1 ASN 100 HB3 0.18 0.01 0.04 -0.04 2.79 2.97 1xl7B1 ASN 100 HD21 0.05 -0.12 0.02 -0.04 7.03 6.93 1xl7B1 ASN 100 HD22 0.08 0.40 0.09 -0.04 7.74 8.26 1xl7B1 VAL 101 H 0.12 0.34 -0.19 -0.55 8.24 7.96 1xl7B1 VAL 101 HA 0.17 0.22 1.03 -0.75 4.13 4.80 1xl7B1 VAL 101 HB 0.14 -0.02 0.09 -0.04 2.12 2.29 1xl7B1 VAL 101 HG13 0.28 -0.03 -0.07 -0.04 0.97 1.11 1xl7B1 VAL 101 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 1xl7B1 ASN 102 H 0.10 0.39 0.13 -0.55 8.53 8.60 1xl7B1 ASN 102 HA 0.02 -0.09 0.53 -0.75 4.76 4.47 1xl7B1 ASN 102 HB2 0.03 0.30 0.15 -0.04 2.88 3.32 1xl7B1 ASN 102 HB3 -0.08 0.01 -0.05 -0.04 2.79 2.63 1xl7B1 ASN 102 HD21 -0.02 0.31 -0.05 -0.04 7.03 7.23 1xl7B1 ASN 102 HD22 -0.04 -0.05 -0.21 -0.04 7.74 7.39 1xl7B1 PHE 103 H -0.46 0.36 0.29 -0.55 8.34 7.97 1xl7B1 PHE 103 HA -0.05 0.31 1.02 -0.75 4.62 5.14 1xl7B1 PHE 103 HB2 -0.20 -0.07 0.03 -0.04 3.15 2.88 1xl7B1 PHE 103 HB3 -0.19 0.01 -0.03 -0.04 3.06 2.81 1xl7B1 PHE 103 HD2 -0.44 0.01 -0.23 -0.04 7.28 6.59 1xl7B1 PHE 103 HE2 -0.30 0.13 -0.20 -0.04 7.38 6.97 1xl7B1 PHE 103 HZ -0.65 0.11 -0.40 -0.04 7.32 6.34 1xl7B1 VAL 104 H 0.15 0.47 0.36 -0.55 8.24 8.68 1xl7B1 VAL 104 HA 0.06 0.35 1.14 -0.75 4.13 4.93 1xl7B1 VAL 104 HB 0.10 -0.03 0.01 -0.04 2.12 2.15 1xl7B1 VAL 104 HG13 0.06 0.00 -0.38 -0.04 0.97 0.62 1xl7B1 VAL 104 HG23 0.22 0.01 -0.14 -0.04 0.95 1.00 1xl7B1 GLY 105 H 0.08 0.52 0.30 -0.55 8.43 8.79 1xl7B1 GLY 105 HA2 0.15 0.28 0.89 -0.51 4.01 4.83 1xl7B1 GLY 105 HA3 0.09 0.01 0.34 -0.51 4.01 3.94 1xl7B1 PRO 106 HA 0.01 0.09 0.69 -0.51 4.44 4.72 1xl7B1 PRO 106 HB2 -0.10 -0.04 -0.07 -0.04 2.28 2.02 1xl7B1 PRO 106 HB3 -0.10 0.02 0.02 -0.04 2.02 1.91 1xl7B1 PRO 106 HG2 -1.26 -0.02 -0.06 -0.04 2.03 0.66 1xl7B1 PRO 106 HG3 -0.69 0.05 -0.16 -0.04 2.03 1.19 1xl7B1 PRO 106 HD2 -0.05 0.14 0.21 -0.04 3.68 3.95 1xl7B1 PRO 106 HD3 -0.03 0.16 0.05 -0.04 3.65 3.79 1xl7B1 CYS 107 H 0.10 0.65 0.30 -0.55 8.50 9.01 1xl7B1 CYS 107 HA -0.15 0.15 0.56 -0.75 4.58 4.38 1xl7B1 CYS 107 HB2 0.13 -0.06 0.13 -0.04 2.97 3.13 1xl7B1 CYS 107 HB3 -0.48 -0.02 0.01 -0.04 2.97 2.44 1xl7B1 PRO 108 HA -0.62 0.04 0.35 -0.51 4.44 3.70 1xl7B1 PRO 108 HB2 -0.21 -0.06 0.19 -0.04 2.28 2.16 1xl7B1 PRO 108 HB3 -0.23 0.12 0.14 -0.04 2.02 2.01 1xl7B1 PRO 108 HG2 -0.08 -0.05 -0.06 -0.04 2.03 1.79 1xl7B1 PRO 108 HG3 -0.09 0.16 -0.00 -0.04 2.03 2.06 1xl7B1 PRO 108 HD2 -0.28 0.06 0.15 -0.04 3.68 3.56 1xl7B1 PRO 108 HD3 -0.15 0.33 0.27 -0.04 3.65 4.06 1xl7B1 HIS 109 H -0.36 0.41 -0.50 -0.55 8.41 7.41 1xl7B1 HIS 109 HA -0.72 0.10 0.49 -0.75 4.63 3.75 1xl7B1 HIS 109 HB2 0.33 0.14 0.02 -0.04 3.26 3.71 1xl7B1 HIS 109 HB3 -0.21 -0.04 0.04 -0.04 3.20 2.95 1xl7B1 HIS 109 HD2 0.40 0.07 -0.05 -0.04 6.97 7.34 1xl7B1 HIS 109 HE1 -0.04 0.05 -0.21 -0.04 7.75 7.51 1xl7B1 PHE 110 H -0.13 0.20 -0.14 -0.55 8.34 7.72 1xl7B1 PHE 110 HA 0.09 0.25 -0.13 -0.75 4.62 4.07 1xl7B1 PHE 110 HB2 0.02 -0.09 0.07 -0.04 3.15 3.11 1xl7B1 PHE 110 HB3 0.08 0.14 0.05 -0.04 3.06 3.28 1xl7B1 PHE 110 HD2 0.00 -0.01 -0.23 -0.04 7.28 7.00 1xl7B1 PHE 110 HE2 -0.08 0.09 -0.29 -0.04 7.38 7.05 1xl7B1 PHE 110 HZ -0.36 0.01 -0.16 -0.04 7.32 6.76 1xl7B1 GLU 111 H -0.61 0.19 -0.79 -0.55 8.60 6.85 1xl7B1 GLU 111 HA -0.14 0.03 0.42 -0.75 4.29 3.85 1xl7B1 GLU 111 HB2 -0.49 -0.02 -0.03 -0.04 2.09 1.50 1xl7B1 GLU 111 HB3 -0.17 0.11 -0.05 -0.04 1.99 1.84 1xl7B1 GLU 111 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1xl7B1 GLU 111 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.19 1xl7B1 HIS 112 H -0.47 0.28 -0.52 -0.55 8.41 7.16 1xl7B1 HIS 112 HA -0.13 0.20 0.76 -0.75 4.63 4.70 1xl7B1 HIS 112 HB2 -0.61 0.00 0.08 -0.04 3.26 2.69 1xl7B1 HIS 112 HB3 -0.24 0.05 -0.10 -0.04 3.20 2.87 1xl7B1 HIS 112 HD2 -0.13 0.00 -0.15 -0.04 6.97 6.64 1xl7B1 HIS 112 HE1 -0.15 0.00 -0.01 -0.04 7.75 7.56 1xl7B1 TYR 113 H 0.31 0.09 0.08 -0.55 8.29 8.21 1xl7B1 TYR 113 HA 0.17 0.09 0.41 -0.75 4.56 4.47 1xl7B1 TYR 113 HB2 -0.06 -0.04 -0.04 -0.04 3.06 2.88 1xl7B1 TYR 113 HB3 0.12 0.10 -0.11 -0.04 2.98 3.05 1xl7B1 TYR 113 HD2 0.01 0.01 -0.08 -0.04 7.15 7.06 1xl7B1 TYR 113 HE2 -0.07 0.01 0.08 -0.04 6.85 6.82 1xl7B1 TRP 114 H 0.18 0.35 -0.26 -0.55 7.97 7.69 1xl7B1 TRP 114 HA 0.16 0.27 1.02 -0.75 4.62 5.31 1xl7B1 TRP 114 HB2 0.21 -0.14 -0.07 -0.04 3.23 3.18 1xl7B1 TRP 114 HB3 0.23 0.10 0.07 -0.04 3.23 3.59 1xl7B1 TRP 114 HD1 0.18 0.37 -0.36 -0.04 7.22 7.37 1xl7B1 TRP 114 HE1 0.11 0.35 0.14 -0.04 10.20 10.75 1xl7B1 TRP 114 HE3 0.36 -0.03 -0.03 -0.04 7.59 7.85 1xl7B1 TRP 114 HZ2 0.10 0.03 -0.09 -0.04 7.44 7.44 1xl7B1 TRP 114 HZ3 -0.17 -0.00 -0.07 -0.04 7.13 6.85 1xl7B1 TRP 114 HH2 0.01 0.04 -0.03 -0.04 7.19 7.17 1xl7B1 PRO 115 HA 0.24 0.02 0.52 -0.51 4.44 4.71 1xl7B1 PRO 115 HB2 0.11 0.01 0.06 -0.04 2.28 2.42 1xl7B1 PRO 115 HB3 0.13 0.07 0.09 -0.04 2.02 2.27 1xl7B1 PRO 115 HG2 0.13 0.01 -0.08 -0.04 2.03 2.05 1xl7B1 PRO 115 HG3 0.13 -0.03 -0.00 -0.04 2.03 2.09 1xl7B1 PRO 115 HD2 0.27 0.20 -0.08 -0.04 3.68 4.03 1xl7B1 PRO 115 HD3 0.20 0.31 -0.19 -0.04 3.65 3.92 1xl7B1 ALA 116 H 0.07 0.12 0.21 -0.55 8.40 8.25 1xl7B1 ALA 116 HA 0.01 0.21 0.42 -0.75 4.34 4.23 1xl7B1 ALA 116 HB3 -0.09 -0.03 0.15 -0.04 1.41 1.40 1xl7B1 ARG 117 H -0.01 0.77 0.24 -0.55 8.46 8.91 1xl7B1 ARG 117 HA 0.01 -0.05 0.55 -0.75 4.34 4.09 1xl7B1 ARG 117 HB2 0.04 0.15 -0.20 -0.04 1.90 1.85 1xl7B1 ARG 117 HB3 0.01 0.03 -0.06 -0.04 1.80 1.75 1xl7B1 ARG 117 HG2 -0.00 0.14 -0.23 -0.04 1.67 1.54 1xl7B1 ARG 117 HG3 0.01 -0.11 0.05 -0.04 1.67 1.58 1xl7B1 ARG 117 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.10 1xl7B1 ARG 117 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1xl7B1 GLU 118 H -0.01 0.10 0.12 -0.55 8.60 8.27 1xl7B1 GLU 118 HA -0.03 0.14 0.56 -0.75 4.29 4.21 1xl7B1 GLU 118 HB2 -0.01 0.00 0.10 -0.04 2.09 2.15 1xl7B1 GLU 118 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 1xl7B1 GLU 118 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 1xl7B1 GLU 118 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 1xl7B1 GLY 119 H -0.04 0.22 0.26 -0.55 8.43 8.32 1xl7B1 GLY 119 HA2 -0.05 -0.02 0.39 -0.51 4.01 3.83 1xl7B1 GLY 119 HA3 -0.03 0.14 0.53 -0.51 4.01 4.14 1xl7B1 THR 120 H -0.06 0.31 -0.24 -0.55 8.28 7.75 1xl7B1 THR 120 HA -0.08 0.16 0.87 -0.75 4.39 4.58 1xl7B1 THR 120 HB -0.17 -0.04 0.10 -0.04 4.32 4.17 1xl7B1 THR 120 HG23 -0.05 0.04 -0.19 -0.04 1.22 0.98 1xl7B1 GLN 121 H -0.09 0.09 -0.07 -0.55 8.47 7.86 1xl7B1 GLN 121 HA -0.10 0.12 0.34 -0.75 4.36 3.96 1xl7B1 GLN 121 HB2 -0.10 0.06 0.12 -0.04 2.15 2.19 1xl7B1 GLN 121 HB3 -0.12 -0.10 0.07 -0.04 2.02 1.83 1xl7B1 GLN 121 HG2 -0.02 -0.03 -0.31 -0.04 2.40 2.00 1xl7B1 GLN 121 HG3 -0.12 0.07 -0.12 -0.04 2.39 2.18 1xl7B1 GLN 121 HE21 -0.05 0.43 -0.03 -0.04 6.97 7.28 1xl7B1 GLN 121 HE22 -0.14 0.01 -0.43 -0.04 7.69 7.09 1xl7B1 LEU 122 H -0.09 0.09 -0.16 -0.55 8.37 7.66 1xl7B1 LEU 122 HA 0.03 0.14 0.39 -0.75 4.35 4.16 1xl7B1 LEU 122 HB2 -0.08 -0.00 0.01 -0.04 1.64 1.52 1xl7B1 LEU 122 HB3 -0.05 0.04 -0.06 -0.04 1.64 1.54 1xl7B1 LEU 122 HG -0.22 -0.07 -0.02 -0.04 1.64 1.29 1xl7B1 LEU 122 HD13 -0.19 0.01 -0.06 -0.04 0.93 0.65 1xl7B1 LEU 122 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.61 1xl7B1 GLU 123 H -0.06 0.10 -0.19 -0.55 8.60 7.90 1xl7B1 GLU 123 HA -0.06 0.03 0.39 -0.75 4.29 3.89 1xl7B1 GLU 123 HB2 -0.09 0.03 0.12 -0.04 2.09 2.11 1xl7B1 GLU 123 HB3 -0.07 0.07 -0.06 -0.04 1.99 1.89 1xl7B1 GLU 123 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.25 1xl7B1 GLU 123 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 1xl7B1 ARG 124 H -0.16 0.48 -0.08 -0.55 8.46 8.15 1xl7B1 ARG 124 HA -0.50 0.05 0.40 -0.75 4.34 3.53 1xl7B1 ARG 124 HB2 -0.07 0.07 0.06 -0.04 1.90 1.91 1xl7B1 ARG 124 HB3 -0.90 -0.02 -0.03 -0.04 1.80 0.81 1xl7B1 ARG 124 HG2 -1.77 0.01 0.03 -0.04 1.67 -0.10 1xl7B1 ARG 124 HG3 -0.51 -0.06 0.09 -0.04 1.67 1.14 1xl7B1 ARG 124 HD2 -0.24 -0.09 -0.01 -0.04 3.22 2.84 1xl7B1 ARG 124 HD3 -0.61 0.05 0.02 -0.04 3.22 2.64 1xl7B1 GLY 125 H 0.14 0.33 -0.38 -0.55 8.43 7.97 1xl7B1 GLY 125 HA2 0.27 0.00 0.34 -0.51 4.01 4.12 1xl7B1 GLY 125 HA3 0.31 0.01 0.26 -0.51 4.01 4.08 1xl7B1 SER 126 H -0.01 0.42 -0.41 -0.55 8.46 7.91 1xl7B1 SER 126 HA -0.05 -0.00 0.08 -0.75 4.49 3.76 1xl7B1 SER 126 HB2 -0.15 -0.04 0.14 -0.04 3.95 3.86 1xl7B1 SER 126 HB3 -0.08 -0.02 0.01 -0.04 3.93 3.79 1xl7B1 LEU 129 HA 0.21 -0.07 0.27 -0.75 4.35 4.02 1xl7B1 LEU 129 HB2 0.03 0.09 -0.90 -0.04 1.64 0.82 1xl7B1 LEU 129 HB3 0.09 -0.08 -0.18 -0.04 1.64 1.43 1xl7B1 LEU 129 HG -0.41 0.23 -0.08 -0.04 1.64 1.34 1xl7B1 LEU 129 HD13 -0.20 -0.03 -0.20 -0.04 0.93 0.46 1xl7B1 LEU 129 HD23 -0.23 -0.03 -0.06 -0.04 0.89 0.53 1xl7B1 TRP 130 H 0.20 0.57 0.68 -0.55 7.97 8.87 1xl7B1 TRP 130 HA 0.02 0.05 0.46 -0.75 4.62 4.41 1xl7B1 TRP 130 HB2 -0.19 0.02 0.13 -0.04 3.23 3.15 1xl7B1 TRP 130 HB3 -0.25 0.08 0.08 -0.04 3.23 3.10 1xl7B1 TRP 130 HD1 -0.50 0.02 -0.13 -0.04 7.22 6.57 1xl7B1 TRP 130 HE1 0.39 -0.00 -0.05 -0.04 10.20 10.50 1xl7B1 TRP 130 HE3 -0.05 0.21 0.08 -0.04 7.59 7.79 1xl7B1 TRP 130 HZ2 0.36 -0.02 -0.01 -0.04 7.44 7.73 1xl7B1 TRP 130 HZ3 0.05 0.12 -0.23 -0.04 7.13 7.03 1xl7B1 TRP 130 HH2 0.19 -0.02 -0.02 -0.04 7.19 7.29 1xl7B1 HIS 131 H 0.04 0.24 -0.22 -0.55 8.41 7.93 1xl7B1 HIS 131 HA -0.12 0.06 0.42 -0.75 4.63 4.24 1xl7B1 HIS 131 HB2 0.10 0.06 0.01 -0.04 3.26 3.39 1xl7B1 HIS 131 HB3 0.05 0.00 -0.03 -0.04 3.20 3.18 1xl7B1 HIS 131 HD2 0.10 -0.01 -0.09 -0.04 6.97 6.92 1xl7B1 HIS 131 HE1 0.13 0.03 -0.18 -0.04 7.75 7.68 1xl7B1 ASN 132 H 0.21 0.18 -0.30 -0.55 8.53 8.08 1xl7B1 ASN 132 HA 0.24 0.05 0.37 -0.75 4.76 4.67 1xl7B1 ASN 132 HB2 0.18 0.09 0.08 -0.04 2.88 3.19 1xl7B1 ASN 132 HB3 0.07 0.03 -0.09 -0.04 2.79 2.77 1xl7B1 ASN 132 HD21 0.13 0.01 -0.07 -0.04 7.03 7.06 1xl7B1 ASN 132 HD22 0.14 0.01 -0.02 -0.04 7.74 7.83 1xl7B1 LEU 133 H 0.20 0.69 -0.15 -0.55 8.37 8.57 1xl7B1 LEU 133 HA 0.25 0.03 0.44 -0.75 4.35 4.32 1xl7B1 LEU 133 HB2 0.11 0.12 0.13 -0.04 1.64 1.96 1xl7B1 LEU 133 HB3 0.20 -0.08 0.03 -0.04 1.64 1.74 1xl7B1 LEU 133 HG 0.29 0.13 0.04 -0.04 1.64 2.06 1xl7B1 LEU 133 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 1xl7B1 LEU 133 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.68 1xl7B1 ASN 134 H -0.05 0.44 -0.29 -0.55 8.53 8.09 1xl7B1 ASN 134 HA -0.13 -0.01 0.49 -0.75 4.76 4.36 1xl7B1 ASN 134 HB2 -0.08 0.14 0.19 -0.04 2.88 3.09 1xl7B1 ASN 134 HB3 0.02 -0.05 -0.01 -0.04 2.79 2.71 1xl7B1 ASN 134 HD21 -3.17 -0.10 -0.02 -0.04 7.03 3.70 1xl7B1 ASN 134 HD22 -1.48 0.37 -0.02 -0.04 7.74 6.57 1xl7B1 TYR 135 H 0.24 0.45 -0.28 -0.55 8.29 8.14 1xl7B1 TYR 135 HA -0.40 -0.01 0.39 -0.75 4.56 3.78 1xl7B1 TYR 135 HB2 -0.06 0.04 0.13 -0.04 3.06 3.12 1xl7B1 TYR 135 HB3 0.21 0.18 0.10 -0.04 2.98 3.43 1xl7B1 TYR 135 HD2 -0.64 0.02 -0.07 -0.04 7.15 6.42 1xl7B1 TYR 135 HE2 0.00 0.04 -0.04 -0.04 6.85 6.82 1xl7B1 TRP 136 H 0.22 0.39 -0.22 -0.55 7.97 7.82 1xl7B1 TRP 136 HA -0.46 0.06 0.42 -0.75 4.62 3.88 1xl7B1 TRP 136 HB2 -1.67 0.04 0.08 -0.04 3.23 1.64 1xl7B1 TRP 136 HB3 -0.37 0.14 0.20 -0.04 3.23 3.16 1xl7B1 TRP 136 HD1 -0.38 0.03 0.03 -0.04 7.22 6.86 1xl7B1 TRP 136 HE1 0.12 0.06 0.00 -0.04 10.20 10.33 1xl7B1 TRP 136 HE3 -0.13 0.13 0.04 -0.04 7.59 7.59 1xl7B1 TRP 136 HZ2 -0.08 0.09 -0.02 -0.04 7.44 7.39 1xl7B1 TRP 136 HZ3 -0.04 -0.07 -0.06 -0.04 7.13 6.92 1xl7B1 TRP 136 HH2 -0.04 -0.07 -0.02 -0.04 7.19 7.01 1xl7B1 GLN 137 H -0.09 0.52 -0.16 -0.55 8.47 8.20 1xl7B1 GLN 137 HA -0.88 0.00 0.40 -0.75 4.36 3.12 1xl7B1 GLN 137 HB2 -0.18 0.16 0.19 -0.04 2.15 2.28 1xl7B1 GLN 137 HB3 -0.25 -0.07 0.00 -0.04 2.02 1.66 1xl7B1 GLN 137 HG2 -0.49 -0.03 0.05 -0.04 2.40 1.88 1xl7B1 GLN 137 HG3 -0.02 0.17 0.07 -0.04 2.39 2.57 1xl7B1 GLN 137 HE21 0.00 -0.08 0.06 -0.04 6.97 6.91 1xl7B1 GLN 137 HE22 -0.10 0.03 0.01 -0.04 7.69 7.59 1xl7B1 LEU 138 H -0.24 0.55 -0.22 -0.55 8.37 7.92 1xl7B1 LEU 138 HA -0.20 -0.01 0.40 -0.75 4.35 3.79 1xl7B1 LEU 138 HB2 -0.45 0.22 0.16 -0.04 1.64 1.53 1xl7B1 LEU 138 HB3 -0.32 -0.08 -0.12 -0.04 1.64 1.08 1xl7B1 LEU 138 HG -0.16 0.10 0.03 -0.04 1.64 1.57 1xl7B1 LEU 138 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.53 1xl7B1 LEU 138 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 1xl7B1 LEU 139 H -0.26 0.59 -0.16 -0.55 8.37 7.99 1xl7B1 LEU 139 HA -0.14 -0.07 0.47 -0.75 4.35 3.86 1xl7B1 LEU 139 HB2 -0.01 0.16 0.20 -0.04 1.64 1.94 1xl7B1 LEU 139 HB3 0.15 0.04 -0.05 -0.04 1.64 1.74 1xl7B1 LEU 139 HG -0.15 -0.03 0.00 -0.04 1.64 1.42 1xl7B1 LEU 139 HD13 0.10 0.02 -0.06 -0.04 0.93 0.95 1xl7B1 LEU 139 HD23 0.05 -0.04 -0.03 -0.04 0.89 0.83 1xl7B1 ARG 140 H -0.27 0.69 0.00 -0.55 8.46 8.33 1xl7B1 ARG 140 HA 0.07 0.03 0.52 -0.75 4.34 4.21 1xl7B1 ARG 140 HB2 -0.77 0.16 0.17 -0.04 1.90 1.42 1xl7B1 ARG 140 HB3 -0.42 -0.04 0.03 -0.04 1.80 1.33 1xl7B1 ARG 140 HG2 -0.23 -0.17 0.14 -0.04 1.67 1.36 1xl7B1 ARG 140 HG3 -0.17 0.12 0.13 -0.04 1.67 1.71 1xl7B1 ARG 140 HD2 0.06 0.06 0.04 -0.04 3.22 3.35 1xl7B1 ARG 140 HD3 -0.86 -0.04 0.01 -0.04 3.22 2.29 1xl7B1 ARG 141 H -0.18 0.45 -0.39 -0.55 8.46 7.79 1xl7B1 ARG 141 HA -0.09 0.03 0.72 -0.75 4.34 4.24 1xl7B1 ARG 141 HB2 -0.14 0.08 0.12 -0.04 1.90 1.93 1xl7B1 ARG 141 HB3 -0.10 -0.06 0.13 -0.04 1.80 1.74 1xl7B1 ARG 141 HG2 -0.12 -0.07 0.03 -0.04 1.67 1.46 1xl7B1 ARG 141 HG3 -0.21 0.06 0.01 -0.04 1.67 1.49 1xl7B1 ARG 141 HD2 -0.15 0.05 -0.08 -0.04 3.22 3.00 1xl7B1 ARG 141 HD3 -0.10 -0.05 0.00 -0.04 3.22 3.04 1xl7B1 GLU 142 H -0.04 0.39 -0.47 -0.55 8.60 7.95 1xl7B1 GLU 142 HA -0.07 0.06 0.45 -0.75 4.29 3.98 1xl7B1 GLU 142 HB2 -0.01 0.22 0.04 -0.04 2.09 2.29 1xl7B1 GLU 142 HB3 -0.03 -0.36 0.36 -0.04 1.99 1.92 1xl7B1 GLU 142 HG2 0.29 0.12 0.09 -0.04 2.34 2.80 1xl7B1 GLU 142 HG3 0.09 0.04 -0.15 -0.04 2.34 2.28 1xl7B1 LYS 143 H -0.14 0.69 -0.01 -0.55 8.42 8.40 1xl7B1 LYS 143 HA -0.10 0.23 0.72 -0.75 4.32 4.42 1xl7B1 LYS 143 HB2 -0.13 -0.01 0.08 -0.04 1.87 1.76 1xl7B1 LYS 143 HB3 -0.09 -0.05 0.12 -0.04 1.79 1.73 1xl7B1 LYS 143 HG2 -0.09 0.06 -0.15 -0.04 1.46 1.24 1xl7B1 LYS 143 HG3 -0.07 -0.08 -0.00 -0.04 1.46 1.26 1xl7B1 LYS 143 HD2 -0.06 -0.01 0.06 -0.04 1.69 1.64 1xl7B1 LYS 143 HD3 -0.07 0.15 -0.10 -0.04 1.68 1.63 1xl7B1 LYS 143 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1xl7B1 LYS 143 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1xl7B1 LEU 144 H -0.23 0.01 -0.26 -0.55 8.37 7.34 1xl7B1 LEU 144 HA -0.22 0.09 0.50 -0.75 4.35 3.97 1xl7B1 LEU 144 HB2 -0.40 -0.07 -0.05 -0.04 1.64 1.08 1xl7B1 LEU 144 HB3 -0.44 -0.02 -0.00 -0.04 1.64 1.14 1xl7B1 LEU 144 HG -0.33 0.12 -0.07 -0.04 1.64 1.32 1xl7B1 LEU 144 HD13 -0.53 -0.01 -0.03 -0.04 0.93 0.32 1xl7B1 LEU 144 HD23 -0.68 -0.00 -0.05 -0.04 0.89 0.11 1xl7B1 PRO 145 HA -0.06 0.04 0.29 -0.51 4.44 4.19 1xl7B1 PRO 145 HB2 0.01 -0.01 -0.07 -0.04 2.28 2.17 1xl7B1 PRO 145 HB3 -0.01 0.01 0.02 -0.04 2.02 2.01 1xl7B1 PRO 145 HG2 -0.00 -0.03 0.05 -0.04 2.03 2.01 1xl7B1 PRO 145 HG3 -0.03 0.08 0.07 -0.04 2.03 2.10 1xl7B1 PRO 145 HD2 -0.05 0.04 0.15 -0.04 3.68 3.77 1xl7B1 PRO 145 HD3 -0.09 0.21 0.31 -0.04 3.65 4.05 1xl7B1 VAL 146 H -0.01 0.07 0.05 -0.55 8.24 7.80 1xl7B1 VAL 146 HA -0.11 0.13 0.54 -0.75 4.13 3.93 1xl7B1 VAL 146 HB 0.11 -0.08 0.04 -0.04 2.12 2.15 1xl7B1 VAL 146 HG13 0.14 0.05 -0.06 -0.04 0.97 1.05 1xl7B1 VAL 146 HG23 0.03 0.04 -0.03 -0.04 0.95 0.95 1xl7B1 HIS 147 H -0.00 0.18 0.17 -0.55 8.41 8.20 1xl7B1 HIS 147 HA -0.03 0.03 0.45 -0.75 4.63 4.32 1xl7B1 HIS 147 HB2 -0.01 0.06 0.09 -0.04 3.26 3.37 1xl7B1 HIS 147 HB3 -0.02 -0.02 -0.05 -0.04 3.20 3.07 1xl7B1 HIS 147 HD2 -0.10 0.05 -0.27 -0.04 6.97 6.60 1xl7B1 HIS 147 HE1 0.33 -0.02 -0.04 -0.04 7.75 7.98 1xl7B1 LYS 148 H -0.00 0.18 0.13 -0.55 8.42 8.18 1xl7B1 LYS 148 HA -0.02 0.33 0.70 -0.75 4.32 4.58 1xl7B1 LYS 148 HB2 -0.02 -0.01 -0.18 -0.04 1.87 1.62 1xl7B1 LYS 148 HB3 -0.03 -0.12 -0.62 -0.04 1.79 0.97 1xl7B1 LYS 148 HG2 -0.06 0.02 -0.54 -0.04 1.46 0.84 1xl7B1 LYS 148 HG3 0.01 0.15 -0.70 -0.04 1.46 0.87 1xl7B1 LYS 148 HD2 -0.01 -0.04 -0.16 -0.04 1.69 1.44 1xl7B1 LYS 148 HD3 -0.06 0.06 -0.32 -0.04 1.68 1.33 1xl7B1 LYS 148 HE2 -0.05 -0.01 -0.15 -0.04 2.99 2.73 1xl7B1 LYS 148 HE3 0.05 0.04 -0.12 -0.04 2.99 2.92 1xl7B1 SER 149 H -0.00 0.80 0.08 -0.55 8.46 8.79 1xl7B1 SER 149 HA 0.01 0.08 0.72 -0.75 4.49 4.55 1xl7B1 SER 149 HB2 -0.05 0.04 -0.01 -0.04 3.95 3.89 1xl7B1 SER 149 HB3 0.17 0.05 0.16 -0.04 3.93 4.28 1xl7B1 GLY 150 H 0.01 0.22 0.03 -0.55 8.43 8.14 1xl7B1 GLY 150 HA2 0.01 0.02 0.33 -0.51 4.01 3.85 1xl7B1 GLY 150 HA3 0.02 0.05 0.65 -0.51 4.01 4.21 1xl7B1 ASN 151 H -0.00 0.17 0.15 -0.55 8.53 8.30 1xl7B1 ASN 151 HA -0.02 0.22 0.68 -0.75 4.76 4.88 1xl7B1 ASN 151 HB2 -0.01 -0.05 -0.11 -0.04 2.88 2.67 1xl7B1 ASN 151 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.74 1xl7B1 ASN 151 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1xl7B1 ASN 151 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1xl7B1 THR 152 H -0.01 0.49 -0.11 -0.55 8.28 8.10 1xl7B1 THR 152 HA -0.08 0.18 0.81 -0.75 4.39 4.54 1xl7B1 THR 152 HB 0.06 0.04 0.22 -0.04 4.32 4.59 1xl7B1 THR 152 HG23 0.00 0.07 -0.03 -0.04 1.22 1.21 1xl7B1 PRO 153 HA -0.09 0.20 0.45 -0.51 4.44 4.48 1xl7B1 PRO 153 HB2 -0.16 0.02 -0.01 -0.04 2.28 2.10 1xl7B1 PRO 153 HB3 -0.22 0.01 0.06 -0.04 2.02 1.83 1xl7B1 PRO 153 HG2 -1.00 -0.02 0.07 -0.04 2.03 1.04 1xl7B1 PRO 153 HG3 -0.80 0.04 0.03 -0.04 2.03 1.27 1xl7B1 PRO 153 HD2 -0.19 0.08 0.21 -0.04 3.68 3.74 1xl7B1 PRO 153 HD3 -0.23 0.24 0.35 -0.04 3.65 3.96 1xl7B1 LEU 154 H -0.00 0.51 0.31 -0.55 8.37 8.63 1xl7B1 LEU 154 HA -0.07 0.26 0.85 -0.75 4.35 4.64 1xl7B1 LEU 154 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.53 1xl7B1 LEU 154 HB3 -0.08 0.01 -0.01 -0.04 1.64 1.52 1xl7B1 LEU 154 HG -0.07 -0.02 -0.35 -0.04 1.64 1.16 1xl7B1 LEU 154 HD13 -0.08 -0.04 -0.23 -0.04 0.93 0.54 1xl7B1 LEU 154 HD23 -0.43 0.00 -0.21 -0.04 0.89 0.21 1xl7B1 ASP 155 H -0.01 0.75 0.22 -0.55 8.40 8.81 1xl7B1 ASP 155 HA 0.09 0.03 0.32 -0.75 4.63 4.32 1xl7B1 ASP 155 HB2 0.06 0.22 0.11 -0.04 2.71 3.07 1xl7B1 ASP 155 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 1xl7B1 ASN 157 HA 0.19 -0.03 0.29 -0.75 4.76 4.46 1xl7B1 ASN 157 HB2 -0.06 -0.06 0.14 -0.04 2.88 2.85 1xl7B1 ASN 157 HB3 -0.22 0.02 0.03 -0.04 2.79 2.58 1xl7B1 ASN 157 HD21 -0.44 0.03 -0.05 -0.04 7.03 6.53 1xl7B1 ASN 157 HD22 -0.52 0.04 -0.11 -0.04 7.74 7.11 1xl7B1 GLN 158 H 0.05 0.21 0.19 -0.55 8.47 8.37 1xl7B1 GLN 158 HA -0.00 0.16 0.46 -0.75 4.36 4.23 1xl7B1 GLN 158 HB2 -0.08 -0.01 0.17 -0.04 2.15 2.19 1xl7B1 GLN 158 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 1xl7B1 GLN 158 HG2 0.06 0.13 0.14 -0.04 2.40 2.68 1xl7B1 GLN 158 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 1xl7B1 GLN 158 HE21 0.02 -0.03 0.05 -0.04 6.97 6.97 1xl7B1 GLN 158 HE22 0.02 0.13 0.01 -0.04 7.69 7.80 1xl7B1 PHE 159 H 0.29 0.08 -0.26 -0.55 8.34 7.90 1xl7B1 PHE 159 HA 0.05 0.11 0.41 -0.75 4.62 4.43 1xl7B1 PHE 159 HB2 0.06 -0.02 -0.02 -0.04 3.15 3.13 1xl7B1 PHE 159 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 1xl7B1 PHE 159 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 1xl7B1 PHE 159 HE2 -0.09 -0.01 -0.00 -0.04 7.38 7.23 1xl7B1 PHE 159 HZ 0.12 -0.05 -0.02 -0.04 7.32 7.33 1xl7B1 ARG 160 H 0.18 0.36 -0.50 -0.55 8.46 7.94 1xl7B1 ARG 160 HA -0.09 -0.02 0.23 -0.75 4.34 3.70 1xl7B1 ARG 160 HB2 0.02 0.27 0.12 -0.04 1.90 2.27 1xl7B1 ARG 160 HB3 0.11 -0.01 0.06 -0.04 1.80 1.92 1xl7B1 ARG 160 HG2 -0.01 -0.08 -0.06 -0.04 1.67 1.48 1xl7B1 ARG 160 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 1xl7B1 ARG 160 HD2 -0.09 0.04 0.06 -0.04 3.22 3.18 1xl7B1 ARG 160 HD3 -0.06 0.04 0.01 -0.04 3.22 3.17 1xl7B1 LEU 162 HA -0.18 -0.06 0.21 -0.75 4.35 3.57 1xl7B1 LEU 162 HB2 -0.17 -0.02 0.08 -0.04 1.64 1.50 1xl7B1 LEU 162 HB3 -0.43 0.05 0.04 -0.04 1.64 1.25 1xl7B1 LEU 162 HG -1.76 -0.02 -0.24 -0.04 1.64 -0.42 1xl7B1 LEU 162 HD13 -0.74 -0.02 -0.04 -0.04 0.93 0.09 1xl7B1 LEU 162 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.54 1xl7B1 PHE 163 H -0.12 0.23 0.00 -0.55 8.34 7.90 1xl7B1 PHE 163 HA 0.10 0.41 1.16 -0.75 4.62 5.54 1xl7B1 PHE 163 HB2 0.14 -0.03 0.07 -0.04 3.15 3.29 1xl7B1 PHE 163 HB3 0.06 -0.07 0.15 -0.04 3.06 3.16 1xl7B1 PHE 163 HD2 0.13 0.11 -0.04 -0.04 7.28 7.44 1xl7B1 PHE 163 HE2 0.19 -0.04 -0.14 -0.04 7.38 7.35 1xl7B1 PHE 163 HZ 0.27 -0.04 -0.09 -0.04 7.32 7.42 1xl7B1 SER 164 H 0.20 0.45 0.36 -0.55 8.46 8.93 1xl7B1 SER 164 HA 0.10 0.39 0.10 -0.75 4.49 4.33 1xl7B1 SER 164 HB2 0.32 -0.01 -0.19 -0.04 3.95 4.02 1xl7B1 SER 164 HB3 0.23 -0.09 0.14 -0.04 3.93 4.16 1xl7B1 THR 165 H 0.12 0.19 -0.17 -0.55 8.28 7.87 1xl7B1 THR 165 HA 0.09 0.08 0.94 -0.75 4.39 4.75 1xl7B1 THR 165 HB -0.07 -0.03 -0.12 -0.04 4.32 4.05 1xl7B1 THR 165 HG23 -0.10 -0.01 -0.13 -0.04 1.22 0.94 1xl7B1 CYS 166 H 0.07 0.28 0.21 -0.55 8.50 8.51 1xl7B1 CYS 166 HA 0.13 0.11 0.78 -0.75 4.58 4.85 1xl7B1 CYS 166 HB2 0.17 0.20 -0.29 -0.04 2.97 3.01 1xl7B1 CYS 166 HB3 0.23 -0.07 -0.06 -0.04 2.97 3.03 1xl7B1 LYS 167 H 0.16 0.58 0.20 -0.55 8.42 8.80 1xl7B1 LYS 167 HA 0.06 0.21 0.83 -0.75 4.32 4.67 1xl7B1 LYS 167 HB2 0.06 0.01 0.07 -0.04 1.87 1.97 1xl7B1 LYS 167 HB3 0.12 -0.06 0.11 -0.04 1.79 1.92 1xl7B1 LYS 167 HG2 0.08 -0.09 -0.23 -0.04 1.46 1.18 1xl7B1 LYS 167 HG3 0.05 0.10 -0.03 -0.04 1.46 1.53 1xl7B1 LYS 167 HD2 0.06 -0.01 -0.12 -0.04 1.69 1.57 1xl7B1 LYS 167 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.55 1xl7B1 LYS 167 HE2 0.08 0.06 -0.04 -0.04 2.99 3.05 1xl7B1 LYS 167 HE3 0.10 -0.05 -0.11 -0.04 2.99 2.89 1xl7B1 VAL 168 H 0.05 0.70 0.37 -0.55 8.24 8.81 1xl7B1 VAL 168 HA 0.07 0.15 0.83 -0.75 4.13 4.43 1xl7B1 VAL 168 HB 0.01 -0.05 0.07 -0.04 2.12 2.12 1xl7B1 VAL 168 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 1xl7B1 VAL 168 HG23 0.11 0.02 -0.23 -0.04 0.95 0.80 1xl7B1 PRO 169 HA -0.06 0.06 0.50 -0.51 4.44 4.43 1xl7B1 PRO 169 HB2 -0.33 0.04 -0.07 -0.04 2.28 1.88 1xl7B1 PRO 169 HB3 -0.24 0.06 0.02 -0.04 2.02 1.81 1xl7B1 PRO 169 HG2 -0.74 -0.02 -0.01 -0.04 2.03 1.22 1xl7B1 PRO 169 HG3 -2.42 0.02 -0.17 -0.04 2.03 -0.58 1xl7B1 PRO 169 HD2 -0.32 0.08 0.15 -0.04 3.68 3.55 1xl7B1 PRO 169 HD3 -0.17 0.17 0.06 -0.04 3.65 3.67 1xl7B1 GLY 170 H -0.05 0.23 0.02 -0.55 8.43 8.10 1xl7B1 GLY 170 HA2 -0.07 0.14 0.82 -0.51 4.01 4.38 1xl7B1 GLY 170 HA3 -0.03 0.35 0.19 -0.51 4.01 4.01 1xl7B1 ILE 171 H -0.03 0.15 0.10 -0.55 8.25 7.92 1xl7B1 ILE 171 HA -0.02 0.05 0.39 -0.75 4.18 3.85 1xl7B1 ILE 171 HB -0.01 -0.03 0.11 -0.04 1.89 1.91 1xl7B1 ILE 171 HG12 -0.03 0.00 0.04 -0.04 1.49 1.46 1xl7B1 ILE 171 HG13 -0.01 0.00 0.01 -0.04 1.21 1.17 1xl7B1 ILE 171 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.78 1xl7B1 ILE 171 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.78 1xl7B1 THR 172 H -0.01 -0.08 -0.09 -0.55 8.28 7.55 1xl7B1 THR 172 HA -0.00 0.26 0.95 -0.75 4.39 4.84 1xl7B1 THR 172 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1xl7B1 THR 172 HG23 -0.00 -0.02 -0.16 -0.04 1.22 0.99 1xl7B1 ARG 173 H -0.00 -0.11 -0.02 -0.55 8.46 7.78 1xl7B1 ARG 173 HA 0.01 0.39 0.77 -0.75 4.34 4.75 1xl7B1 ARG 173 HB2 0.02 0.02 -0.16 -0.04 1.90 1.73 1xl7B1 ARG 173 HB3 0.01 -0.14 0.02 -0.04 1.80 1.65 1xl7B1 ARG 173 HG2 0.02 0.26 -0.25 -0.04 1.67 1.66 1xl7B1 ARG 173 HG3 0.03 -0.01 -0.12 -0.04 1.67 1.53 1xl7B1 ARG 173 HD2 0.03 -0.09 -0.06 -0.04 3.22 3.06 1xl7B1 ARG 173 HD3 0.05 0.01 -0.05 -0.04 3.22 3.18 1xl7B1 ASP 174 H 0.02 0.68 0.21 -0.55 8.40 8.76 1xl7B1 ASP 174 HA -0.01 0.01 0.60 -0.75 4.63 4.47 1xl7B1 ASP 174 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 1xl7B1 ASP 174 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 1xl7B1 SER 175 H 0.01 0.58 0.35 -0.55 8.46 8.86 1xl7B1 SER 175 HA 0.02 0.14 0.78 -0.75 4.49 4.67 1xl7B1 SER 175 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1xl7B1 SER 175 HB3 0.00 0.02 -0.16 -0.04 3.93 3.75 1xl7B1 ILE 176 H -0.00 0.19 0.07 -0.55 8.25 7.96 1xl7B1 ILE 176 HA 0.00 0.25 0.79 -0.75 4.18 4.47 1xl7B1 ILE 176 HB -0.02 -0.02 0.03 -0.04 1.89 1.84 1xl7B1 ILE 176 HG12 0.00 -0.11 -0.26 -0.04 1.49 1.08 1xl7B1 ILE 176 HG13 -0.03 0.06 -0.19 -0.04 1.21 1.02 1xl7B1 ILE 176 HG23 -0.06 0.05 -0.11 -0.04 0.93 0.77 1xl7B1 ILE 176 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 1xl7B1 ASN 178 HA -0.07 0.01 0.45 -0.75 4.76 4.39 1xl7B1 ASN 178 HB2 -0.07 -0.06 -0.05 -0.04 2.88 2.67 1xl7B1 ASN 178 HB3 -0.07 -0.07 0.14 -0.04 2.79 2.75 1xl7B1 ASN 178 HD21 0.14 0.42 0.05 -0.04 7.03 7.60 1xl7B1 ASN 178 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 1xl7B1 TYR 179 H 0.16 0.73 0.40 -0.55 8.29 9.04 1xl7B1 TYR 179 HA 0.05 0.10 0.83 -0.75 4.56 4.78 1xl7B1 TYR 179 HB2 0.06 0.12 0.16 -0.04 3.06 3.37 1xl7B1 TYR 179 HB3 0.05 -0.14 0.18 -0.04 2.98 3.03 1xl7B1 TYR 179 HD2 0.04 0.16 -0.03 -0.04 7.15 7.28 1xl7B1 TYR 179 HE2 0.04 -0.05 -0.21 -0.04 6.85 6.59 1xl7B1 PHE 180 H 0.29 0.17 -0.02 -0.55 8.34 8.23 1xl7B1 PHE 180 HA 0.16 -0.03 0.46 -0.75 4.62 4.45 1xl7B1 PHE 180 HB2 0.20 0.25 0.09 -0.04 3.15 3.65 1xl7B1 PHE 180 HB3 0.10 0.11 0.09 -0.04 3.06 3.31 1xl7B1 PHE 180 HD2 0.22 -0.01 -0.12 -0.04 7.28 7.33 1xl7B1 PHE 180 HE2 0.16 -0.08 -0.13 -0.04 7.38 7.29 1xl7B1 PHE 180 HZ 0.13 -0.08 -0.41 -0.04 7.32 6.92 1xl7B1 LYS 181 H -0.96 0.21 0.16 -0.55 8.42 7.27 1xl7B1 LYS 181 HA -0.42 0.04 0.58 -0.75 4.32 3.77 1xl7B1 LYS 181 HB2 -0.20 0.08 -0.32 -0.04 1.87 1.39 1xl7B1 LYS 181 HB3 -0.19 -0.03 -0.31 -0.04 1.79 1.23 1xl7B1 LYS 181 HG2 -0.10 -0.10 -0.03 -0.04 1.46 1.19 1xl7B1 LYS 181 HG3 -0.06 0.22 -0.42 -0.04 1.46 1.16 1xl7B1 LYS 181 HD2 -0.01 0.31 -0.09 -0.04 1.69 1.87 1xl7B1 LYS 181 HD3 -0.04 -0.12 -0.40 -0.04 1.68 1.09 1xl7B1 LYS 181 HE2 0.02 -0.13 -0.01 -0.04 2.99 2.83 1xl7B1 LYS 181 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1xl7B1 THR 182 H -0.30 0.06 0.11 -0.55 8.28 7.60 1xl7B1 THR 182 HA -0.20 0.16 0.67 -0.75 4.39 4.26 1xl7B1 THR 182 HB 0.01 0.10 0.21 -0.04 4.32 4.60 1xl7B1 THR 182 HG23 0.15 0.04 0.03 -0.04 1.22 1.40 1xl7B1 GLU 183 H -0.10 0.77 0.37 -0.55 8.60 9.09 1xl7B1 GLU 183 HA -0.09 0.18 0.43 -0.75 4.29 4.06 1xl7B1 GLU 183 HB2 -0.07 -0.03 0.13 -0.04 2.09 2.09 1xl7B1 GLU 183 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 1xl7B1 GLU 183 HG2 -0.14 -0.00 0.03 -0.04 2.34 2.19 1xl7B1 GLU 183 HG3 -0.14 0.31 -0.10 -0.04 2.34 2.37 1xl7B1 SER 184 H -0.05 0.09 -0.18 -0.55 8.46 7.78 1xl7B1 SER 184 HA -0.03 0.07 0.41 -0.75 4.49 4.19 1xl7B1 SER 184 HB2 -0.02 -0.01 0.00 -0.04 3.95 3.88 1xl7B1 SER 184 HB3 -0.02 0.00 0.02 -0.04 3.93 3.90 1xl7B1 GLU 185 H -0.08 0.18 -0.41 -0.55 8.60 7.74 1xl7B1 GLU 185 HA -0.04 0.07 0.62 -0.75 4.29 4.19 1xl7B1 GLU 185 HB2 -0.13 0.01 0.09 -0.04 2.09 2.02 1xl7B1 GLU 185 HB3 -0.07 0.06 0.03 -0.04 1.99 1.96 1xl7B1 GLU 185 HG2 -0.05 0.03 0.02 -0.04 2.34 2.30 1xl7B1 GLU 185 HG3 -0.06 -0.09 -0.09 -0.04 2.34 2.06 1xl7B1 GLY 186 H -0.06 0.36 -0.20 -0.55 8.43 7.99 1xl7B1 GLY 186 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 1xl7B1 GLY 186 HA3 0.00 0.14 0.93 -0.51 4.01 4.57 1xl7B1 HIS 187 H 0.11 0.07 0.11 -0.55 8.41 8.16 1xl7B1 HIS 187 HA 0.01 0.06 0.56 -0.75 4.63 4.50 1xl7B1 HIS 187 HB2 0.01 -0.08 0.07 -0.04 3.26 3.22 1xl7B1 HIS 187 HB3 0.01 -0.00 0.08 -0.04 3.20 3.25 1xl7B1 HIS 187 HD2 0.03 0.00 -0.25 -0.04 6.97 6.71 1xl7B1 HIS 187 HE1 0.06 -0.11 -0.02 -0.04 7.75 7.63 1xl7B1 CYS 188 H -0.43 0.13 0.19 -0.55 8.50 7.84 1xl7B1 CYS 188 HA -0.14 0.33 0.84 -0.75 4.58 4.86 1xl7B1 CYS 188 HB2 -0.12 0.15 0.05 -0.04 2.97 3.01 1xl7B1 CYS 188 HB3 0.14 -0.12 0.11 -0.04 2.97 3.05 1xl7B1 PRO 189 HA 0.03 -0.07 0.46 -0.51 4.44 4.35 1xl7B1 PRO 189 HB2 -0.15 0.15 0.07 -0.04 2.28 2.32 1xl7B1 PRO 189 HB3 0.07 -0.12 0.07 -0.04 2.02 2.00 1xl7B1 PRO 189 HG2 -0.05 0.18 0.12 -0.04 2.03 2.24 1xl7B1 PRO 189 HG3 -0.00 -0.08 0.05 -0.04 2.03 1.96 1xl7B1 PRO 189 HD2 0.06 0.13 0.12 -0.04 3.68 3.95 1xl7B1 PRO 189 HD3 0.01 0.29 0.18 -0.04 3.65 4.08 1xl7B1 THR 190 H 0.10 0.03 0.18 -0.55 8.28 8.04 1xl7B1 THR 190 HA -0.38 0.32 0.94 -0.75 4.39 4.51 1xl7B1 THR 190 HB 0.08 -0.12 0.21 -0.04 4.32 4.44 1xl7B1 THR 190 HG23 0.24 0.08 -0.13 -0.04 1.22 1.37 1xl7B1 HIS 191 H -0.18 0.19 0.08 -0.55 8.41 7.95 1xl7B1 HIS 191 HA -0.25 0.20 1.16 -0.75 4.63 4.99 1xl7B1 HIS 191 HB2 -0.19 0.06 -0.03 -0.04 3.26 3.06 1xl7B1 HIS 191 HB3 -0.11 -0.12 -0.12 -0.04 3.20 2.81 1xl7B1 HIS 191 HD2 -0.18 0.06 -0.22 -0.04 6.97 6.57 1xl7B1 HIS 191 HE1 -0.16 0.05 -0.19 -0.04 7.75 7.41 1xl7B1 ILE 192 H -0.50 0.45 0.37 -0.55 8.25 8.02 1xl7B1 ILE 192 HA -0.61 0.12 1.06 -0.75 4.18 3.99 1xl7B1 ILE 192 HB -0.74 0.14 0.14 -0.04 1.89 1.39 1xl7B1 ILE 192 HG12 -1.13 0.02 0.03 -0.04 1.49 0.36 1xl7B1 ILE 192 HG13 -0.86 -0.04 -0.31 -0.04 1.21 -0.04 1xl7B1 ILE 192 HG23 -0.79 -0.02 -0.11 -0.04 0.93 -0.03 1xl7B1 ILE 192 HD13 -0.45 0.00 -0.13 -0.04 0.88 0.26 1xl7B1 ALA 193 H -0.30 0.56 0.39 -0.55 8.40 8.51 1xl7B1 ALA 193 HA -0.08 0.31 1.14 -0.75 4.34 4.95 1xl7B1 ALA 193 HB3 -0.12 0.00 0.07 -0.04 1.41 1.32 1xl7B1 VAL 194 H 0.10 0.72 0.36 -0.55 8.24 8.87 1xl7B1 VAL 194 HA 0.18 0.38 1.17 -0.75 4.13 5.11 1xl7B1 VAL 194 HB 0.26 -0.10 0.03 -0.04 2.12 2.27 1xl7B1 VAL 194 HG13 0.27 0.01 -0.20 -0.04 0.97 1.00 1xl7B1 VAL 194 HG23 0.18 -0.00 -0.23 -0.04 0.95 0.86 1xl7B1 LEU 195 H 0.12 0.70 0.39 -0.55 8.37 9.04 1xl7B1 LEU 195 HA 0.18 0.25 1.07 -0.75 4.35 5.09 1xl7B1 LEU 195 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 1xl7B1 LEU 195 HB3 0.11 -0.06 0.03 -0.04 1.64 1.69 1xl7B1 LEU 195 HG 0.11 0.02 -0.21 -0.04 1.64 1.53 1xl7B1 LEU 195 HD13 0.24 0.02 -0.47 -0.04 0.93 0.68 1xl7B1 LEU 195 HD23 0.13 -0.00 -0.18 -0.04 0.89 0.80 1xl7B1 CYS 196 H 0.18 0.62 0.24 -0.55 8.50 9.00 1xl7B1 CYS 196 HA 0.06 0.16 0.78 -0.75 4.58 4.83 1xl7B1 CYS 196 HB2 0.10 0.05 -0.30 -0.04 2.97 2.77 1xl7B1 CYS 196 HB3 0.14 0.00 -0.09 -0.04 2.97 2.98 1xl7B1 ARG 197 H 0.02 0.23 0.13 -0.55 8.46 8.28 1xl7B1 ARG 197 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1xl7B1 ARG 197 HB2 0.01 0.07 -0.19 -0.04 1.90 1.76 1xl7B1 ARG 197 HB3 0.01 0.02 0.19 -0.04 1.80 1.97 1xl7B1 ARG 197 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1xl7B1 ARG 197 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.57 1xl7B1 ARG 197 HD2 -0.08 -0.06 -0.08 -0.04 3.22 2.96 1xl7B1 ARG 197 HD3 -0.09 -0.04 -0.38 -0.04 3.22 2.67 1xl7B1 GLY 198 H 0.04 0.15 -0.19 -0.55 8.43 7.87 1xl7B1 GLY 198 HA2 0.03 0.19 0.37 -0.51 4.01 4.09 1xl7B1 GLY 198 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 1xl7B1 ARG 199 H 0.10 0.43 -0.34 -0.55 8.46 8.10 1xl7B1 ARG 199 HA 0.06 0.07 0.94 -0.75 4.34 4.65 1xl7B1 ARG 199 HB2 0.24 0.20 0.06 -0.04 1.90 2.36 1xl7B1 ARG 199 HB3 -0.07 -0.05 0.11 -0.04 1.80 1.75 1xl7B1 ARG 199 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 1xl7B1 ARG 199 HG3 0.06 -0.05 -0.21 -0.04 1.67 1.44 1xl7B1 ARG 199 HD2 0.06 0.13 -0.01 -0.04 3.22 3.36 1xl7B1 ARG 199 HD3 0.14 0.04 -0.02 -0.04 3.22 3.34 1xl7B1 ALA 200 H -0.14 0.24 0.27 -0.55 8.40 8.22 1xl7B1 ALA 200 HA 0.15 0.34 1.07 -0.75 4.34 5.15 1xl7B1 ALA 200 HB3 0.08 0.00 -0.01 -0.04 1.41 1.44 1xl7B1 PHE 201 H 0.27 0.63 0.40 -0.55 8.34 9.09 1xl7B1 PHE 201 HA 0.04 0.20 1.05 -0.75 4.62 5.16 1xl7B1 PHE 201 HB2 0.14 -0.01 -0.01 -0.04 3.15 3.23 1xl7B1 PHE 201 HB3 0.16 0.02 -0.07 -0.04 3.06 3.12 1xl7B1 PHE 201 HD2 0.12 0.07 -0.38 -0.04 7.28 7.05 1xl7B1 PHE 201 HE2 0.06 0.02 -0.15 -0.04 7.38 7.27 1xl7B1 PHE 201 HZ -0.00 0.03 -0.11 -0.04 7.32 7.19 1xl7B1 VAL 202 H 0.20 0.61 0.38 -0.55 8.24 8.88 1xl7B1 VAL 202 HA -0.03 0.36 1.02 -0.75 4.13 4.73 1xl7B1 VAL 202 HB 0.03 0.00 0.07 -0.04 2.12 2.18 1xl7B1 VAL 202 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 1xl7B1 VAL 202 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 1xl7B1 PHE 203 H -0.25 0.50 0.33 -0.55 8.34 8.36 1xl7B1 PHE 203 HA -0.00 0.04 0.45 -0.75 4.62 4.35 1xl7B1 PHE 203 HB2 -0.03 0.10 0.06 -0.04 3.15 3.24 1xl7B1 PHE 203 HB3 -0.00 0.02 0.04 -0.04 3.06 3.07 1xl7B1 PHE 203 HD2 -0.01 0.14 -0.36 -0.04 7.28 7.02 1xl7B1 PHE 203 HE2 -0.04 0.00 -0.18 -0.04 7.38 7.13 1xl7B1 PHE 203 HZ -0.09 0.03 -0.13 -0.04 7.32 7.10 1xl7B1 ASP 204 H 0.17 0.13 0.15 -0.55 8.40 8.30 1xl7B1 ASP 204 HA 0.04 0.13 0.65 -0.75 4.63 4.70 1xl7B1 ASP 204 HB2 0.07 -0.04 0.12 -0.04 2.71 2.82 1xl7B1 ASP 204 HB3 0.11 0.08 0.12 -0.04 2.70 2.97 1xl7B1 VAL 205 H -0.01 0.74 0.42 -0.55 8.24 8.84 1xl7B1 VAL 205 HA 0.18 0.16 0.73 -0.75 4.13 4.45 1xl7B1 VAL 205 HB 0.07 -0.04 0.14 -0.04 2.12 2.25 1xl7B1 VAL 205 HG13 -0.23 0.02 -0.06 -0.04 0.97 0.66 1xl7B1 VAL 205 HG23 -0.10 0.07 -0.05 -0.04 0.95 0.83 1xl7B1 LEU 206 H 0.12 0.08 -0.09 -0.55 8.37 7.94 1xl7B1 LEU 206 HA 0.17 0.31 0.82 -0.75 4.35 4.90 1xl7B1 LEU 206 HB2 0.13 -0.05 -0.02 -0.04 1.64 1.66 1xl7B1 LEU 206 HB3 0.13 -0.07 -0.22 -0.04 1.64 1.44 1xl7B1 LEU 206 HG 0.24 -0.01 -0.12 -0.04 1.64 1.71 1xl7B1 LEU 206 HD13 0.21 0.01 -0.09 -0.04 0.93 1.02 1xl7B1 LEU 206 HD23 0.26 0.04 -0.31 -0.04 0.89 0.84 1xl7B1 HIS 207 H 0.17 0.85 0.13 -0.55 8.41 9.01 1xl7B1 HIS 207 HA 0.04 0.09 0.73 -0.75 4.63 4.75 1xl7B1 HIS 207 HB2 0.04 0.08 -0.20 -0.04 3.26 3.13 1xl7B1 HIS 207 HB3 0.04 0.02 -0.00 -0.04 3.20 3.22 1xl7B1 HIS 207 HD2 0.02 -0.03 -0.17 -0.04 6.97 6.74 1xl7B1 HIS 207 HE1 -0.00 0.07 -0.02 -0.04 7.75 7.75 1xl7B1 GLU 208 H -0.27 0.17 0.07 -0.55 8.60 8.03 1xl7B1 GLU 208 HA -0.14 0.03 0.33 -0.75 4.29 3.76 1xl7B1 GLU 208 HB2 -0.12 0.17 -0.10 -0.04 2.09 2.00 1xl7B1 GLU 208 HB3 -0.09 0.01 0.20 -0.04 1.99 2.07 1xl7B1 GLU 208 HG2 -0.27 0.01 0.04 -0.04 2.34 2.08 1xl7B1 GLU 208 HG3 -0.99 -0.04 -0.13 -0.04 2.34 1.14 1xl7B1 GLY 209 H 0.00 0.04 -0.28 -0.55 8.43 7.65 1xl7B1 GLY 209 HA2 0.03 0.00 0.27 -0.51 4.01 3.80 1xl7B1 GLY 209 HA3 0.02 0.14 0.49 -0.51 4.01 4.15 1xl7B1 CYS 210 H 0.07 0.45 -0.42 -0.55 8.50 8.06 1xl7B1 CYS 210 HA 0.10 0.25 1.06 -0.75 4.58 5.23 1xl7B1 CYS 210 HB2 0.14 -0.03 0.11 -0.04 2.97 3.15 1xl7B1 CYS 210 HB3 0.09 -0.00 -0.10 -0.04 2.97 2.91 1xl7B1 LEU 211 H 0.17 0.11 0.14 -0.55 8.37 8.24 1xl7B1 LEU 211 HA 0.22 0.22 0.56 -0.75 4.35 4.59 1xl7B1 LEU 211 HB2 0.16 -0.05 0.14 -0.04 1.64 1.84 1xl7B1 LEU 211 HB3 0.35 -0.04 0.06 -0.04 1.64 1.96 1xl7B1 LEU 211 HG 0.29 0.18 0.02 -0.04 1.64 2.10 1xl7B1 LEU 211 HD13 0.27 0.03 -0.00 -0.04 0.93 1.18 1xl7B1 LEU 211 HD23 -0.21 -0.03 -0.09 -0.04 0.89 0.51 1xl7B1 ILE 212 H 0.20 0.61 0.31 -0.55 8.25 8.82 1xl7B1 ILE 212 HA 0.10 -0.01 0.49 -0.75 4.18 4.00 1xl7B1 ILE 212 HB -0.02 -0.10 0.01 -0.04 1.89 1.74 1xl7B1 ILE 212 HG12 0.16 0.20 0.15 -0.04 1.49 1.96 1xl7B1 ILE 212 HG13 0.12 -0.02 -0.15 -0.04 1.21 1.12 1xl7B1 ILE 212 HG23 0.08 0.01 -0.19 -0.04 0.93 0.79 1xl7B1 ILE 212 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 1xl7B1 THR 213 H -0.11 0.01 0.17 -0.55 8.28 7.81 1xl7B1 THR 213 HA -0.65 0.28 0.70 -0.75 4.39 3.96 1xl7B1 THR 213 HB -1.19 0.06 0.18 -0.04 4.32 3.33 1xl7B1 THR 213 HG23 -0.17 0.01 0.03 -0.04 1.22 1.05 1xl7B1 PRO 214 HA -0.39 0.16 0.49 -0.51 4.44 4.18 1xl7B1 PRO 214 HB2 -1.28 0.03 0.11 -0.04 2.28 1.11 1xl7B1 PRO 214 HB3 -0.50 0.06 0.11 -0.04 2.02 1.65 1xl7B1 PRO 214 HG2 -1.56 0.01 0.09 -0.04 2.03 0.53 1xl7B1 PRO 214 HG3 -0.88 0.11 0.12 -0.04 2.03 1.34 1xl7B1 PRO 214 HD2 -3.36 0.08 0.22 -0.04 3.68 0.59 1xl7B1 PRO 214 HD3 -2.55 0.16 0.23 -0.04 3.65 1.45 1xl7B1 PRO 215 HA -0.20 0.07 0.42 -0.51 4.44 4.22 1xl7B1 PRO 215 HB2 -0.16 0.08 -0.12 -0.04 2.28 2.04 1xl7B1 PRO 215 HB3 -0.10 0.08 -0.03 -0.04 2.02 1.93 1xl7B1 PRO 215 HG2 -0.02 0.27 0.10 -0.04 2.03 2.33 1xl7B1 PRO 215 HG3 -0.18 0.02 0.03 -0.04 2.03 1.86 1xl7B1 PRO 215 HD2 -0.76 0.01 -0.06 -0.04 3.68 2.83 1xl7B1 PRO 215 HD3 -1.68 0.10 0.12 -0.04 3.65 2.15 1xl7B1 GLU 216 H -0.27 0.18 -0.29 -0.55 8.60 7.67 1xl7B1 GLU 216 HA -0.16 0.05 0.51 -0.75 4.29 3.94 1xl7B1 GLU 216 HB2 -0.14 0.09 0.10 -0.04 2.09 2.10 1xl7B1 GLU 216 HB3 -0.15 0.03 0.04 -0.04 1.99 1.87 1xl7B1 GLU 216 HG2 -0.13 -0.05 0.12 -0.04 2.34 2.24 1xl7B1 GLU 216 HG3 -0.15 0.07 0.11 -0.04 2.34 2.33 1xl7B1 LEU 217 H -0.20 0.67 -0.04 -0.55 8.37 8.25 1xl7B1 LEU 217 HA -0.15 0.02 0.39 -0.75 4.35 3.85 1xl7B1 LEU 217 HB2 -0.13 0.05 0.11 -0.04 1.64 1.63 1xl7B1 LEU 217 HB3 -0.03 0.00 -0.07 -0.04 1.64 1.50 1xl7B1 LEU 217 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 1xl7B1 LEU 217 HD13 0.12 0.00 -0.17 -0.04 0.93 0.85 1xl7B1 LEU 217 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 1xl7B1 LEU 218 H -0.17 0.72 -0.19 -0.55 8.37 8.18 1xl7B1 LEU 218 HA -0.08 0.04 0.35 -0.75 4.35 3.90 1xl7B1 LEU 218 HB2 -0.12 0.06 0.08 -0.04 1.64 1.62 1xl7B1 LEU 218 HB3 -0.12 0.15 0.14 -0.04 1.64 1.77 1xl7B1 LEU 218 HG -0.06 -0.04 -0.22 -0.04 1.64 1.27 1xl7B1 LEU 218 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1xl7B1 LEU 218 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 1xl7B1 ARG 219 H -0.14 0.38 -0.32 -0.55 8.46 7.83 1xl7B1 ARG 219 HA -0.07 -0.01 0.41 -0.75 4.34 3.92 1xl7B1 ARG 219 HB2 -0.11 0.06 0.15 -0.04 1.90 1.95 1xl7B1 ARG 219 HB3 -0.16 0.13 0.10 -0.04 1.80 1.84 1xl7B1 ARG 219 HG2 -0.08 -0.07 -0.02 -0.04 1.67 1.46 1xl7B1 ARG 219 HG3 -0.07 -0.04 0.03 -0.04 1.67 1.55 1xl7B1 ARG 219 HD2 -0.09 -0.05 -0.03 -0.04 3.22 3.00 1xl7B1 ARG 219 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.07 1xl7B1 GLN 220 H -0.24 0.46 -0.18 -0.55 8.47 7.96 1xl7B1 GLN 220 HA -0.27 0.01 0.40 -0.75 4.36 3.74 1xl7B1 GLN 220 HB2 -0.58 0.13 0.10 -0.04 2.15 1.75 1xl7B1 GLN 220 HB3 -1.06 -0.06 -0.02 -0.04 2.02 0.85 1xl7B1 GLN 220 HG2 -0.45 0.27 0.10 -0.04 2.40 2.29 1xl7B1 GLN 220 HG3 -1.14 -0.01 -0.04 -0.04 2.39 1.15 1xl7B1 GLN 220 HE21 -0.31 0.47 0.03 -0.04 6.97 7.12 1xl7B1 GLN 220 HE22 -0.66 -0.05 -0.05 -0.04 7.69 6.89 1xl7B1 LEU 221 H -0.09 0.61 -0.15 -0.55 8.37 8.19 1xl7B1 LEU 221 HA 0.06 0.02 0.34 -0.75 4.35 4.00 1xl7B1 LEU 221 HB2 0.00 0.08 0.05 -0.04 1.64 1.74 1xl7B1 LEU 221 HB3 0.08 -0.09 -0.07 -0.04 1.64 1.52 1xl7B1 LEU 221 HG 0.01 0.15 -0.07 -0.04 1.64 1.69 1xl7B1 LEU 221 HD13 0.04 0.03 -0.22 -0.04 0.93 0.74 1xl7B1 LEU 221 HD23 0.17 -0.02 -0.13 -0.04 0.89 0.88 1xl7B1 THR 222 H -0.03 0.64 -0.23 -0.55 8.28 8.12 1xl7B1 THR 222 HA 0.02 -0.04 0.41 -0.75 4.39 4.03 1xl7B1 THR 222 HB -0.01 0.10 0.16 -0.04 4.32 4.53 1xl7B1 THR 222 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.06 1xl7B1 TYR 223 H 0.07 0.70 -0.11 -0.55 8.29 8.40 1xl7B1 TYR 223 HA -0.06 -0.04 0.40 -0.75 4.56 4.11 1xl7B1 TYR 223 HB2 -0.09 -0.03 0.11 -0.04 3.06 3.01 1xl7B1 TYR 223 HB3 -0.13 0.19 0.20 -0.04 2.98 3.20 1xl7B1 TYR 223 HD2 -0.11 0.01 -0.06 -0.04 7.15 6.95 1xl7B1 TYR 223 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1xl7B1 ILE 224 H 0.01 0.55 -0.20 -0.55 8.25 8.07 1xl7B1 ILE 224 HA -0.58 0.00 0.33 -0.75 4.18 3.18 1xl7B1 ILE 224 HB -0.07 0.09 0.10 -0.04 1.89 1.97 1xl7B1 ILE 224 HG12 -0.75 -0.07 -0.09 -0.04 1.49 0.55 1xl7B1 ILE 224 HG13 -0.01 0.12 0.04 -0.04 1.21 1.32 1xl7B1 ILE 224 HG23 -0.39 -0.02 -0.26 -0.04 0.93 0.22 1xl7B1 ILE 224 HD13 0.14 -0.02 -0.18 -0.04 0.88 0.78 1xl7B1 HIS 225 H 0.04 0.79 -0.06 -0.55 8.41 8.63 1xl7B1 HIS 225 HA -0.06 -0.01 0.33 -0.75 4.63 4.13 1xl7B1 HIS 225 HB2 -0.02 0.07 0.08 -0.04 3.26 3.35 1xl7B1 HIS 225 HB3 -0.04 0.03 0.11 -0.04 3.20 3.25 1xl7B1 HIS 225 HD2 -0.03 0.01 -0.20 -0.04 6.97 6.70 1xl7B1 HIS 225 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.64 1xl7B1 LYS 226 H -0.01 0.76 -0.13 -0.55 8.42 8.49 1xl7B1 LYS 226 HA -0.02 -0.03 0.40 -0.75 4.32 3.91 1xl7B1 LYS 226 HB2 -0.11 0.10 0.16 -0.04 1.87 1.98 1xl7B1 LYS 226 HB3 -0.05 -0.08 -0.01 -0.04 1.79 1.60 1xl7B1 LYS 226 HG2 0.02 0.28 0.12 -0.04 1.46 1.84 1xl7B1 LYS 226 HG3 -0.00 -0.09 -0.05 -0.04 1.46 1.28 1xl7B1 LYS 226 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1xl7B1 LYS 226 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.66 1xl7B1 LYS 226 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1xl7B1 LYS 226 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xl7B1 LYS 227 H -0.28 0.63 -0.10 -0.55 8.42 8.12 1xl7B1 LYS 227 HA -0.15 -0.02 0.37 -0.75 4.32 3.78 1xl7B1 LYS 227 HB2 -0.47 -0.05 0.09 -0.04 1.87 1.40 1xl7B1 LYS 227 HB3 -0.41 0.15 0.12 -0.04 1.79 1.61 1xl7B1 LYS 227 HG2 -0.01 0.04 -0.38 -0.04 1.46 1.07 1xl7B1 LYS 227 HG3 -0.07 -0.06 -0.02 -0.04 1.46 1.27 1xl7B1 LYS 227 HD2 -0.04 0.03 -0.08 -0.04 1.69 1.56 1xl7B1 LYS 227 HD3 0.18 -0.05 -0.07 -0.04 1.68 1.70 1xl7B1 LYS 227 HE2 -0.44 0.03 -0.02 -0.04 2.99 2.51 1xl7B1 LYS 227 HE3 0.13 -0.01 -0.04 -0.04 2.99 3.03 1xl7B1 CYS 228 H -0.17 0.48 -0.27 -0.55 8.50 8.00 1xl7B1 CYS 228 HA -0.02 0.10 0.51 -0.75 4.58 4.41 1xl7B1 CYS 228 HB2 -0.14 0.06 0.03 -0.04 2.97 2.88 1xl7B1 CYS 228 HB3 -0.04 -0.08 -0.13 -0.04 2.97 2.68 1xl7B1 SER 229 H -0.20 0.54 -0.08 -0.55 8.46 8.17 1xl7B1 SER 229 HA -0.12 0.03 0.46 -0.75 4.49 4.11 1xl7B1 SER 229 HB2 -0.10 -0.10 0.08 -0.04 3.95 3.79 1xl7B1 SER 229 HB3 -0.38 0.02 0.12 -0.04 3.93 3.65 1xl7B1 ASN 230 H -0.07 0.35 -0.35 -0.55 8.53 7.91 1xl7B1 ASN 230 HA -0.03 0.08 0.69 -0.75 4.76 4.75 1xl7B1 ASN 230 HB2 -0.04 0.09 0.06 -0.04 2.88 2.95 1xl7B1 ASN 230 HB3 -0.02 -0.10 0.17 -0.04 2.79 2.80 1xl7B1 ASN 230 HD21 -0.03 -0.13 0.01 -0.04 7.03 6.84 1xl7B1 ASN 230 HD22 -0.05 0.07 -0.02 -0.04 7.74 7.70 1xl7B1 GLU 231 H -0.04 0.45 -0.59 -0.55 8.60 7.87 1xl7B1 GLU 231 HA -0.01 0.04 0.69 -0.75 4.29 4.26 1xl7B1 GLU 231 HB2 -0.01 0.13 0.03 -0.04 2.09 2.20 1xl7B1 GLU 231 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1xl7B1 GLU 231 HG2 -0.00 -0.11 0.06 -0.04 2.34 2.25 1xl7B1 GLU 231 HG3 -0.02 0.10 -0.50 -0.04 2.34 1.88 1xl7B1 PRO 232 HA -0.00 0.01 0.53 -0.51 4.44 4.46 1xl7B1 PRO 232 HB2 0.00 0.09 0.02 -0.04 2.28 2.35 1xl7B1 PRO 232 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 1xl7B1 PRO 232 HG2 0.01 0.07 0.03 -0.04 2.03 2.09 1xl7B1 PRO 232 HG3 0.01 -0.03 0.06 -0.04 2.03 2.02 1xl7B1 PRO 232 HD2 0.00 0.09 0.21 -0.04 3.68 3.95 1xl7B1 PRO 232 HD3 -0.00 0.08 0.15 -0.04 3.65 3.84 1xl7B1 VAL 233 H 0.00 -0.01 0.17 -0.55 8.24 7.85 1xl7B1 VAL 233 HA 0.01 0.15 0.44 -0.75 4.13 3.98 1xl7B1 VAL 233 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 1xl7B1 VAL 233 HG13 0.01 0.05 -0.22 -0.04 0.97 0.77 1xl7B1 VAL 233 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 1xl7B1 GLY 234 H 0.03 0.58 0.32 -0.55 8.43 8.82 1xl7B1 GLY 234 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 1xl7B1 GLY 234 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 1xl7B1 PRO 235 HA 0.01 0.09 0.42 -0.51 4.44 4.45 1xl7B1 PRO 235 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.19 1xl7B1 PRO 235 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 1xl7B1 PRO 235 HG2 0.07 -0.06 0.11 -0.04 2.03 2.12 1xl7B1 PRO 235 HG3 0.10 0.06 0.09 -0.04 2.03 2.24 1xl7B1 PRO 235 HD2 0.05 0.16 0.32 -0.04 3.68 4.17 1xl7B1 PRO 235 HD3 0.04 0.13 0.21 -0.04 3.65 3.98 1xl7B1 SER 236 H 0.02 0.51 -0.24 -0.55 8.46 8.20 1xl7B1 SER 236 HA -0.01 0.06 0.36 -0.75 4.49 4.15 1xl7B1 SER 236 HB2 -0.04 0.19 -0.11 -0.04 3.95 3.94 1xl7B1 SER 236 HB3 -0.05 -0.15 0.18 -0.04 3.93 3.86 1xl7B1 ILE 237 H -0.07 0.15 -0.13 -0.55 8.25 7.65 1xl7B1 ILE 237 HA -0.18 0.07 0.29 -0.75 4.18 3.62 1xl7B1 ILE 237 HB -0.41 0.01 0.01 -0.04 1.89 1.45 1xl7B1 ILE 237 HG12 -0.20 -0.02 -0.04 -0.04 1.49 1.18 1xl7B1 ILE 237 HG13 -0.97 0.01 -0.04 -0.04 1.21 0.16 1xl7B1 ILE 237 HG23 -0.36 0.01 -0.15 -0.04 0.93 0.39 1xl7B1 ILE 237 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.66 1xl7B1 ALA 238 H 0.01 0.07 -0.38 -0.55 8.40 7.55 1xl7B1 ALA 238 HA -0.48 0.01 0.27 -0.75 4.34 3.39 1xl7B1 ALA 238 HB3 0.13 0.10 -0.17 -0.04 1.41 1.43 1xl7B1 ALA 239 H -0.20 0.32 -0.37 -0.55 8.40 7.60 1xl7B1 ALA 239 HA -0.30 0.13 0.23 -0.75 4.34 3.64 1xl7B1 ALA 239 HB3 -0.16 -0.02 -0.08 -0.04 1.41 1.11 1xl7B1 LEU 240 H -0.50 0.52 -0.32 -0.55 8.37 7.52 1xl7B1 LEU 240 HA -0.43 -0.02 0.37 -0.75 4.35 3.52 1xl7B1 LEU 240 HB2 -1.13 0.15 0.05 -0.04 1.64 0.67 1xl7B1 LEU 240 HB3 -0.66 -0.08 0.02 -0.04 1.64 0.88 1xl7B1 LEU 240 HG -0.26 0.08 0.06 -0.04 1.64 1.49 1xl7B1 LEU 240 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.89 1xl7B1 LEU 240 HD23 -0.09 -0.03 -0.15 -0.04 0.89 0.59 1xl7B1 THR 241 H -1.11 0.62 -0.26 -0.55 8.28 6.98 1xl7B1 THR 241 HA -1.82 0.05 0.39 -0.75 4.39 2.26 1xl7B1 THR 241 HB -0.70 -0.12 0.10 -0.04 4.32 3.56 1xl7B1 THR 241 HG23 -1.96 0.00 0.04 -0.04 1.22 -0.73 1xl7B1 SER 242 H -0.52 0.49 -0.44 -0.55 8.46 7.45 1xl7B1 SER 242 HA -0.22 0.05 0.64 -0.75 4.49 4.19 1xl7B1 SER 242 HB2 -0.31 -0.03 0.12 -0.04 3.95 3.68 1xl7B1 SER 242 HB3 -0.49 -0.02 0.05 -0.04 3.93 3.43 1xl7B1 GLU 243 H -0.31 0.34 -0.31 -0.55 8.60 7.77 1xl7B1 GLU 243 HA -0.04 0.08 0.51 -0.75 4.29 4.09 1xl7B1 GLU 243 HB2 -0.10 0.27 0.12 -0.04 2.09 2.34 1xl7B1 GLU 243 HB3 0.03 -0.02 0.05 -0.04 1.99 2.02 1xl7B1 GLU 243 HG2 -0.11 0.03 0.03 -0.04 2.34 2.25 1xl7B1 GLU 243 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.23 1xl7B1 GLU 244 H 0.01 0.04 0.16 -0.55 8.60 8.27 1xl7B1 GLU 244 HA 0.03 0.17 0.39 -0.75 4.29 4.12 1xl7B1 GLU 244 HB2 0.01 0.03 0.18 -0.04 2.09 2.26 1xl7B1 GLU 244 HB3 0.02 -0.18 0.13 -0.04 1.99 1.92 1xl7B1 GLU 244 HG2 0.01 0.28 0.08 -0.04 2.34 2.67 1xl7B1 GLU 244 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1xl7B1 ARG 245 H 0.05 0.71 0.15 -0.55 8.46 8.82 1xl7B1 ARG 245 HA 0.16 0.05 0.25 -0.75 4.34 4.05 1xl7B1 ARG 245 HB2 0.04 -0.01 0.15 -0.04 1.90 2.04 1xl7B1 ARG 245 HB3 0.05 -0.05 0.01 -0.04 1.80 1.78 1xl7B1 ARG 245 HG2 0.05 0.18 -0.08 -0.04 1.67 1.78 1xl7B1 ARG 245 HG3 0.06 0.25 0.04 -0.04 1.67 1.98 1xl7B1 ARG 245 HD2 0.12 0.00 -0.06 -0.04 3.22 3.24 1xl7B1 ARG 245 HD3 0.08 -0.10 0.04 -0.04 3.22 3.20 1xl7B1 THR 246 H 0.03 0.15 -0.07 -0.55 8.28 7.85 1xl7B1 THR 246 HA 0.01 0.19 0.46 -0.75 4.39 4.28 1xl7B1 THR 246 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 1xl7B1 THR 246 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.13 1xl7B1 ARG 247 H 0.05 0.17 -0.28 -0.55 8.46 7.85 1xl7B1 ARG 247 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1xl7B1 ARG 247 HB2 0.06 0.16 0.10 -0.04 1.90 2.17 1xl7B1 ARG 247 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 1xl7B1 ARG 247 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1xl7B1 ARG 247 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1xl7B1 ARG 247 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 1xl7B1 ARG 247 HD3 0.01 -0.03 0.06 -0.04 3.22 3.21 1xl7B1 TRP 248 H 0.24 0.55 -0.24 -0.55 7.97 7.96 1xl7B1 TRP 248 HA -0.05 -0.02 0.41 -0.75 4.62 4.21 1xl7B1 TRP 248 HB2 -0.08 0.08 0.01 -0.04 3.23 3.20 1xl7B1 TRP 248 HB3 -0.05 0.15 0.02 -0.04 3.23 3.31 1xl7B1 TRP 248 HD1 -0.09 0.07 -0.07 -0.04 7.22 7.10 1xl7B1 TRP 248 HE1 -0.15 0.03 -0.06 -0.04 10.20 9.99 1xl7B1 TRP 248 HE3 -0.06 -0.10 0.07 -0.04 7.59 7.46 1xl7B1 TRP 248 HZ2 -0.05 0.05 -0.07 -0.04 7.44 7.32 1xl7B1 TRP 248 HZ3 -0.04 -0.05 -0.13 -0.04 7.13 6.86 1xl7B1 TRP 248 HH2 0.05 -0.01 -0.08 -0.04 7.19 7.10 1xl7B1 ALA 249 H 0.01 0.59 -0.23 -0.55 8.40 8.22 1xl7B1 ALA 249 HA -0.43 0.07 0.22 -0.75 4.34 3.46 1xl7B1 ALA 249 HB3 -0.10 0.03 -0.27 -0.04 1.41 1.03 1xl7B1 LYS 250 H 0.01 0.58 -0.28 -0.55 8.42 8.17 1xl7B1 LYS 250 HA 0.00 0.01 0.44 -0.75 4.32 4.02 1xl7B1 LYS 250 HB2 0.03 0.12 0.13 -0.04 1.87 2.11 1xl7B1 LYS 250 HB3 0.02 -0.09 -0.00 -0.04 1.79 1.68 1xl7B1 LYS 250 HG2 0.01 -0.07 0.01 -0.04 1.46 1.36 1xl7B1 LYS 250 HG3 0.00 0.18 0.05 -0.04 1.46 1.65 1xl7B1 LYS 250 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1xl7B1 LYS 250 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1xl7B1 LYS 250 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1xl7B1 LYS 250 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1xl7B1 ALA 251 H 0.12 0.62 -0.13 -0.55 8.40 8.47 1xl7B1 ALA 251 HA 0.13 -0.06 0.45 -0.75 4.34 4.11 1xl7B1 ALA 251 HB3 0.25 0.02 0.10 -0.04 1.41 1.74 1xl7B1 ARG 252 H -0.06 0.79 -0.20 -0.55 8.46 8.44 1xl7B1 ARG 252 HA 0.07 -0.03 0.39 -0.75 4.34 4.01 1xl7B1 ARG 252 HB2 -1.47 0.10 0.06 -0.04 1.90 0.55 1xl7B1 ARG 252 HB3 -0.47 0.14 0.10 -0.04 1.80 1.54 1xl7B1 ARG 252 HG2 -0.19 -0.05 -0.16 -0.04 1.67 1.23 1xl7B1 ARG 252 HG3 -0.22 -0.07 -0.01 -0.04 1.67 1.33 1xl7B1 ARG 252 HD2 -1.07 0.01 -0.03 -0.04 3.22 2.08 1xl7B1 ARG 252 HD3 -0.51 0.09 -0.02 -0.04 3.22 2.73 1xl7B1 GLU 253 H -0.06 0.55 -0.16 -0.55 8.60 8.39 1xl7B1 GLU 253 HA -0.02 0.02 0.38 -0.75 4.29 3.91 1xl7B1 GLU 253 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 1xl7B1 GLU 253 HB3 0.02 -0.08 -0.03 -0.04 1.99 1.86 1xl7B1 GLU 253 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.24 1xl7B1 GLU 253 HG3 -0.07 0.19 0.07 -0.04 2.34 2.49 1xl7B1 TYR 254 H 0.17 0.54 -0.23 -0.55 8.29 8.22 1xl7B1 TYR 254 HA 0.02 -0.00 0.42 -0.75 4.56 4.25 1xl7B1 TYR 254 HB2 0.02 0.07 0.11 -0.04 3.06 3.22 1xl7B1 TYR 254 HB3 0.04 0.11 0.17 -0.04 2.98 3.25 1xl7B1 TYR 254 HD2 0.03 0.05 -0.10 -0.04 7.15 7.08 1xl7B1 TYR 254 HE2 0.02 -0.09 -0.04 -0.04 6.85 6.70 1xl7B1 LEU 255 H 0.20 0.76 -0.04 -0.55 8.37 8.74 1xl7B1 LEU 255 HA 0.09 -0.07 0.40 -0.75 4.35 4.01 1xl7B1 LEU 255 HB2 0.18 -0.00 0.13 -0.04 1.64 1.92 1xl7B1 LEU 255 HB3 0.15 0.17 0.16 -0.04 1.64 2.08 1xl7B1 LEU 255 HG 0.19 -0.03 -0.17 -0.04 1.64 1.58 1xl7B1 LEU 255 HD13 0.12 -0.03 0.06 -0.04 0.93 1.04 1xl7B1 LEU 255 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.90 1xl7B1 ILE 256 H 0.04 0.55 -0.32 -0.55 8.25 7.97 1xl7B1 ILE 256 HA 0.05 -0.02 0.41 -0.75 4.18 3.86 1xl7B1 ILE 256 HB 0.00 0.18 0.12 -0.04 1.89 2.15 1xl7B1 ILE 256 HG12 0.07 -0.15 -0.09 -0.04 1.49 1.27 1xl7B1 ILE 256 HG13 0.06 0.16 0.00 -0.04 1.21 1.39 1xl7B1 ILE 256 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.77 1xl7B1 ILE 256 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 1xl7B1 SER 257 H -0.08 0.46 -0.21 -0.55 8.46 8.09 1xl7B1 SER 257 HA -0.06 -0.01 0.35 -0.75 4.49 4.02 1xl7B1 SER 257 HB2 -0.10 -0.10 0.09 -0.04 3.95 3.80 1xl7B1 SER 257 HB3 -0.09 0.07 0.13 -0.04 3.93 4.00 1xl7B1 LEU 258 H -0.14 0.37 -0.47 -0.55 8.37 7.58 1xl7B1 LEU 258 HA -0.11 0.02 0.49 -0.75 4.35 3.99 1xl7B1 LEU 258 HB2 -0.03 0.26 0.08 -0.04 1.64 1.91 1xl7B1 LEU 258 HB3 -0.03 -0.10 -0.02 -0.04 1.64 1.44 1xl7B1 LEU 258 HG -0.34 0.21 -0.01 -0.04 1.64 1.46 1xl7B1 LEU 258 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1xl7B1 LEU 258 HD23 -0.21 -0.04 -0.06 -0.04 0.89 0.54 1xl7B1 ASP 259 H -0.02 0.41 -0.34 -0.55 8.40 7.90 1xl7B1 ASP 259 HA -0.01 0.10 0.54 -0.75 4.63 4.51 1xl7B1 ASP 259 HB2 0.01 0.21 -0.12 -0.04 2.71 2.76 1xl7B1 ASP 259 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 1xl7B1 PRO 260 HA 0.00 0.16 0.50 -0.51 4.44 4.59 1xl7B1 PRO 260 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1xl7B1 PRO 260 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 1xl7B1 PRO 260 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.03 1xl7B1 PRO 260 HG3 -0.01 0.06 0.08 -0.04 2.03 2.13 1xl7B1 PRO 260 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1xl7B1 PRO 260 HD3 -0.01 0.21 0.14 -0.04 3.65 3.94 1xl7B1 GLU 261 H -0.01 0.13 -0.33 -0.55 8.60 7.84 1xl7B1 GLU 261 HA -0.03 0.06 0.45 -0.75 4.29 4.02 1xl7B1 GLU 261 HB2 -0.03 0.01 0.05 -0.04 2.09 2.09 1xl7B1 GLU 261 HB3 -0.06 0.05 -0.03 -0.04 1.99 1.90 1xl7B1 GLU 261 HG2 -0.05 0.00 0.05 -0.04 2.34 2.31 1xl7B1 GLU 261 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1xl7B1 ASN 262 H 0.03 0.75 -0.23 -0.55 8.53 8.53 1xl7B1 ASN 262 HA 0.05 -0.00 0.44 -0.75 4.76 4.50 1xl7B1 ASN 262 HB2 0.10 0.26 0.14 -0.04 2.88 3.35 1xl7B1 ASN 262 HB3 0.26 -0.05 -0.09 -0.04 2.79 2.88 1xl7B1 ASN 262 HD21 0.12 0.21 0.21 -0.04 7.03 7.54 1xl7B1 ASN 262 HD22 0.10 0.63 0.19 -0.04 7.74 8.62 1xl7B1 LEU 263 H 0.04 0.42 -0.21 -0.55 8.37 8.07 1xl7B1 LEU 263 HA 0.09 0.07 0.43 -0.75 4.35 4.19 1xl7B1 LEU 263 HB2 0.03 -0.01 0.11 -0.04 1.64 1.74 1xl7B1 LEU 263 HB3 0.02 0.19 0.18 -0.04 1.64 1.98 1xl7B1 LEU 263 HG 0.02 -0.01 -0.27 -0.04 1.64 1.34 1xl7B1 LEU 263 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 1xl7B1 LEU 263 HD23 0.02 0.00 -0.02 -0.04 0.89 0.84 1xl7B1 THR 264 H -0.01 0.19 -0.18 -0.55 8.28 7.73 1xl7B1 THR 264 HA -0.03 0.07 0.36 -0.75 4.39 4.04 1xl7B1 THR 264 HB -0.06 0.13 0.11 -0.04 4.32 4.46 1xl7B1 THR 264 HG23 -0.07 -0.00 -0.06 -0.04 1.22 1.05 1xl7B1 LEU 265 H -0.08 0.45 -0.26 -0.55 8.37 7.93 1xl7B1 LEU 265 HA -0.19 0.03 0.37 -0.75 4.35 3.80 1xl7B1 LEU 265 HB2 -0.32 0.08 0.13 -0.04 1.64 1.49 1xl7B1 LEU 265 HB3 -0.81 -0.00 -0.13 -0.04 1.64 0.65 1xl7B1 LEU 265 HG -0.58 -0.06 -0.10 -0.04 1.64 0.86 1xl7B1 LEU 265 HD13 -0.22 0.02 -0.07 -0.04 0.93 0.63 1xl7B1 LEU 265 HD23 -0.71 -0.01 -0.34 -0.04 0.89 -0.21 1xl7B1 LEU 266 H 0.13 0.56 -0.15 -0.55 8.37 8.36 1xl7B1 LEU 266 HA 0.18 -0.00 0.38 -0.75 4.35 4.16 1xl7B1 LEU 266 HB2 0.16 0.12 0.16 -0.04 1.64 2.04 1xl7B1 LEU 266 HB3 0.25 -0.00 -0.02 -0.04 1.64 1.83 1xl7B1 LEU 266 HG 0.46 0.16 0.05 -0.04 1.64 2.27 1xl7B1 LEU 266 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.99 1xl7B1 LEU 266 HD23 0.61 -0.02 -0.04 -0.04 0.89 1.40 1xl7B1 GLU 267 H 0.02 0.55 -0.28 -0.55 8.60 8.35 1xl7B1 GLU 267 HA 0.01 0.05 0.38 -0.75 4.29 3.98 1xl7B1 GLU 267 HB2 -0.03 0.06 0.08 -0.04 2.09 2.15 1xl7B1 GLU 267 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 1xl7B1 GLU 267 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.30 1xl7B1 GLU 267 HG3 0.04 0.32 0.05 -0.04 2.34 2.71 1xl7B1 LYS 268 H -0.08 0.36 -0.39 -0.55 8.42 7.76 1xl7B1 LYS 268 HA -0.08 0.01 0.35 -0.75 4.32 3.85 1xl7B1 LYS 268 HB2 -0.13 0.21 0.12 -0.04 1.87 2.02 1xl7B1 LYS 268 HB3 -0.12 -0.06 -0.10 -0.04 1.79 1.48 1xl7B1 LYS 268 HG2 -0.23 -0.06 -0.04 -0.04 1.46 1.09 1xl7B1 LYS 268 HG3 -0.14 0.13 -0.01 -0.04 1.46 1.40 1xl7B1 LYS 268 HD2 -0.16 -0.04 -0.14 -0.04 1.69 1.31 1xl7B1 LYS 268 HD3 -0.16 -0.01 -0.08 -0.04 1.68 1.40 1xl7B1 LYS 268 HE2 -0.13 -0.03 -0.09 -0.04 2.99 2.70 1xl7B1 LYS 268 HE3 -0.17 -0.01 -0.08 -0.04 2.99 2.69 1xl7B1 ILE 269 H -0.16 0.35 -0.31 -0.55 8.25 7.58 1xl7B1 ILE 269 HA -0.24 0.02 0.43 -0.75 4.18 3.63 1xl7B1 ILE 269 HB -0.60 0.16 0.11 -0.04 1.89 1.51 1xl7B1 ILE 269 HG12 -0.36 -0.04 -0.07 -0.04 1.49 0.98 1xl7B1 ILE 269 HG13 -0.24 0.05 -0.05 -0.04 1.21 0.92 1xl7B1 ILE 269 HG23 -1.45 -0.01 -0.17 -0.04 0.93 -0.74 1xl7B1 ILE 269 HD13 -0.52 -0.03 -0.10 -0.04 0.88 0.19 1xl7B1 GLN 270 H -0.11 0.44 -0.12 -0.55 8.47 8.13 1xl7B1 GLN 270 HA 0.05 0.02 0.24 -0.75 4.36 3.91 1xl7B1 GLN 270 HB2 0.04 -0.01 0.10 -0.04 2.15 2.23 1xl7B1 GLN 270 HB3 0.29 0.03 -0.12 -0.04 2.02 2.17 1xl7B1 GLN 270 HG2 0.25 0.04 -0.13 -0.04 2.40 2.51 1xl7B1 GLN 270 HG3 0.13 0.07 -0.05 -0.04 2.39 2.50 1xl7B1 GLN 270 HE21 0.15 -0.07 -0.13 -0.04 6.97 6.88 1xl7B1 GLN 270 HE22 0.28 0.08 -0.13 -0.04 7.69 7.87 1xl7B1 THR 271 H -0.16 0.48 -0.29 -0.55 8.28 7.76 1xl7B1 THR 271 HA -0.29 0.17 0.49 -0.75 4.39 4.00 1xl7B1 THR 271 HB -0.28 -0.08 0.08 -0.04 4.32 3.99 1xl7B1 THR 271 HG23 -1.21 0.01 -0.03 -0.04 1.22 -0.06 1xl7B1 SER 272 H -0.17 0.23 -0.55 -0.55 8.46 7.43 1xl7B1 SER 272 HA -1.08 -0.03 0.36 -0.75 4.49 2.98 1xl7B1 SER 272 HB2 -0.46 -0.19 0.06 -0.04 3.95 3.32 1xl7B1 SER 272 HB3 -0.30 0.09 0.01 -0.04 3.93 3.68 1xl7B1 LEU 273 H -0.59 0.60 0.36 -0.55 8.37 8.20 1xl7B1 LEU 273 HA -0.11 0.01 0.49 -0.75 4.35 3.98 1xl7B1 LEU 273 HB2 -0.63 -0.07 0.09 -0.04 1.64 0.99 1xl7B1 LEU 273 HB3 -0.37 -0.02 0.03 -0.04 1.64 1.24 1xl7B1 LEU 273 HG -0.67 0.02 -0.04 -0.04 1.64 0.91 1xl7B1 LEU 273 HD13 -1.27 -0.04 -0.12 -0.04 0.93 -0.55 1xl7B1 LEU 273 HD23 -1.07 0.06 0.02 -0.04 0.89 -0.14 1xl7B1 PHE 274 H -0.41 0.14 0.02 -0.55 8.34 7.54 1xl7B1 PHE 274 HA 0.09 0.20 0.43 -0.75 4.62 4.58 1xl7B1 PHE 274 HB2 0.25 0.17 0.22 -0.04 3.15 3.74 1xl7B1 PHE 274 HB3 0.37 0.23 0.17 -0.04 3.06 3.78 1xl7B1 PHE 274 HD2 0.27 0.09 -0.40 -0.04 7.28 7.20 1xl7B1 PHE 274 HE2 0.14 -0.02 -0.16 -0.04 7.38 7.30 1xl7B1 PHE 274 HZ 0.07 -0.00 -0.05 -0.04 7.32 7.29 1xl7B1 VAL 275 H 0.26 0.54 0.39 -0.55 8.24 8.88 1xl7B1 VAL 275 HA 0.03 0.20 1.10 -0.75 4.13 4.70 1xl7B1 VAL 275 HB 0.14 0.03 0.22 -0.04 2.12 2.47 1xl7B1 VAL 275 HG13 0.12 -0.03 -0.19 -0.04 0.97 0.83 1xl7B1 VAL 275 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1xl7B1 TYR 276 H 0.18 0.75 0.46 -0.55 8.29 9.13 1xl7B1 TYR 276 HA 0.15 0.28 1.00 -0.75 4.56 5.23 1xl7B1 TYR 276 HB2 0.23 -0.02 -0.00 -0.04 3.06 3.23 1xl7B1 TYR 276 HB3 0.08 -0.07 0.18 -0.04 2.98 3.13 1xl7B1 TYR 276 HD2 0.19 -0.06 -0.09 -0.04 7.15 7.15 1xl7B1 TYR 276 HE2 0.18 -0.04 -0.12 -0.04 6.85 6.83 1xl7B1 SER 277 H -0.29 0.78 0.40 -0.55 8.46 8.80 1xl7B1 SER 277 HA -0.06 0.13 1.16 -0.75 4.49 4.97 1xl7B1 SER 277 HB2 -0.20 -0.11 0.14 -0.04 3.95 3.75 1xl7B1 SER 277 HB3 -0.11 0.05 0.03 -0.04 3.93 3.87 1xl7B1 ILE 278 H -0.05 0.70 0.37 -0.55 8.25 8.72 1xl7B1 ILE 278 HA -0.17 0.19 0.94 -0.75 4.18 4.38 1xl7B1 ILE 278 HB 0.05 -0.05 0.27 -0.04 1.89 2.12 1xl7B1 ILE 278 HG12 0.11 0.03 -0.10 -0.04 1.49 1.49 1xl7B1 ILE 278 HG13 0.07 0.03 -0.14 -0.04 1.21 1.13 1xl7B1 ILE 278 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.87 1xl7B1 ILE 278 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.90 1xl7B1 GLU 279 H -0.21 0.91 0.39 -0.55 8.60 9.14 1xl7B1 GLU 279 HA -0.04 0.06 0.86 -0.75 4.29 4.41 1xl7B1 GLU 279 HB2 -0.35 0.18 0.08 -0.04 2.09 1.96 1xl7B1 GLU 279 HB3 0.03 -0.24 0.07 -0.04 1.99 1.81 1xl7B1 GLU 279 HG2 -0.20 0.04 -0.26 -0.04 2.34 1.88 1xl7B1 GLU 279 HG3 -0.48 0.09 -0.14 -0.04 2.34 1.78 1xl7B1 ASP 280 H 0.03 0.12 0.18 -0.55 8.40 8.18 1xl7B1 ASP 280 HA 0.05 0.23 0.91 -0.75 4.63 5.06 1xl7B1 ASP 280 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 1xl7B1 ASP 280 HB3 0.04 0.01 0.17 -0.04 2.70 2.87 1xl7B1 SER 281 H 0.12 0.02 -0.09 -0.55 8.46 7.97 1xl7B1 SER 281 HA 0.04 0.18 0.66 -0.75 4.49 4.62 1xl7B1 SER 281 HB2 0.04 0.03 -0.02 -0.04 3.95 3.96 1xl7B1 SER 281 HB3 0.07 0.02 0.01 -0.04 3.93 3.99 1xl7B1 SER 282 H -0.02 0.19 -0.00 -0.55 8.46 8.08 1xl7B1 SER 282 HA -0.07 0.11 0.83 -0.75 4.49 4.60 1xl7B1 SER 282 HB2 -0.03 -0.00 0.09 -0.04 3.95 3.97 1xl7B1 SER 282 HB3 -0.05 0.06 -0.06 -0.04 3.93 3.84 1xl7B1 PRO 283 HA -0.16 0.01 0.39 -0.51 4.44 4.17 1xl7B1 PRO 283 HB2 -0.34 0.03 -0.40 -0.04 2.28 1.53 1xl7B1 PRO 283 HB3 -0.46 0.14 -0.15 -0.04 2.02 1.50 1xl7B1 PRO 283 HG2 -0.54 0.00 -0.08 -0.04 2.03 1.37 1xl7B1 PRO 283 HG3 -1.44 0.15 -0.10 -0.04 2.03 0.60 1xl7B1 PRO 283 HD2 -0.44 -0.00 0.05 -0.04 3.68 3.26 1xl7B1 PRO 283 HD3 -0.92 0.11 -0.16 -0.04 3.65 2.64 1xl7B1 HIS 284 H 0.00 0.07 0.11 -0.55 8.41 8.05 1xl7B1 HIS 284 HA -0.10 0.05 0.43 -0.75 4.63 4.26 1xl7B1 HIS 284 HB2 -0.06 0.02 0.12 -0.04 3.26 3.30 1xl7B1 HIS 284 HB3 -0.07 -0.09 0.12 -0.04 3.20 3.11 1xl7B1 HIS 284 HD2 -0.03 -0.09 -0.16 -0.04 6.97 6.64 1xl7B1 HIS 284 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.68 1xl7B1 ALA 285 H -0.47 0.16 0.15 -0.55 8.40 7.69 1xl7B1 ALA 285 HA -0.34 0.20 0.93 -0.75 4.34 4.37 1xl7B1 ALA 285 HB3 -0.83 0.01 -0.08 -0.04 1.41 0.47 1xl7B1 THR 286 H -0.06 0.66 0.19 -0.55 8.28 8.52 1xl7B1 THR 286 HA 0.11 0.26 0.76 -0.75 4.39 4.77 1xl7B1 THR 286 HB 0.07 0.06 0.16 -0.04 4.32 4.58 1xl7B1 THR 286 HG23 -0.18 0.01 -0.13 -0.04 1.22 0.88 1xl7B1 PRO 287 HA 0.26 0.09 0.30 -0.51 4.44 4.58 1xl7B1 PRO 287 HB2 0.11 -0.03 0.02 -0.04 2.28 2.35 1xl7B1 PRO 287 HB3 0.09 0.06 0.08 -0.04 2.02 2.20 1xl7B1 PRO 287 HG2 0.08 0.07 0.10 -0.04 2.03 2.24 1xl7B1 PRO 287 HG3 0.08 0.13 0.09 -0.04 2.03 2.29 1xl7B1 PRO 287 HD2 0.12 0.03 0.20 -0.04 3.68 3.99 1xl7B1 PRO 287 HD3 0.19 0.24 0.21 -0.04 3.65 4.24 1xl7B1 GLU 288 H 0.16 -0.01 -0.40 -0.55 8.60 7.81 1xl7B1 GLU 288 HA 0.15 0.19 0.71 -0.75 4.29 4.59 1xl7B1 GLU 288 HB2 0.10 -0.04 0.02 -0.04 2.09 2.13 1xl7B1 GLU 288 HB3 0.07 0.01 0.03 -0.04 1.99 2.06 1xl7B1 GLU 288 HG2 0.07 0.00 -0.00 -0.04 2.34 2.37 1xl7B1 GLU 288 HG3 0.09 0.05 -0.07 -0.04 2.34 2.37 1xl7B1 GLU 289 H 0.12 0.06 -0.13 -0.55 8.60 8.11 1xl7B1 GLU 289 HA -0.13 0.21 0.97 -0.75 4.29 4.59 1xl7B1 GLU 289 HB2 0.27 -0.04 0.11 -0.04 2.09 2.39 1xl7B1 GLU 289 HB3 0.12 -0.01 0.04 -0.04 1.99 2.11 1xl7B1 GLU 289 HG2 0.04 0.13 -0.13 -0.04 2.34 2.34 1xl7B1 GLU 289 HG3 0.10 -0.13 -0.30 -0.04 2.34 1.97 1xl7B1 TYR 290 H -0.53 0.19 0.12 -0.55 8.29 7.52 1xl7B1 TYR 290 HA -0.09 0.31 0.81 -0.75 4.56 4.84 1xl7B1 TYR 290 HB2 -0.06 -0.02 0.12 -0.04 3.06 3.06 1xl7B1 TYR 290 HB3 -0.01 0.09 -0.12 -0.04 2.98 2.90 1xl7B1 TYR 290 HD2 0.27 0.12 -0.34 -0.04 7.15 7.16 1xl7B1 TYR 290 HE2 0.31 0.15 -0.15 -0.04 6.85 7.12 1xl7B1 SER 291 H -0.05 0.11 0.16 -0.55 8.46 8.12 1xl7B1 SER 291 HA 0.42 0.13 0.35 -0.75 4.49 4.64 1xl7B1 SER 291 HB2 0.07 0.16 -0.09 -0.04 3.95 4.05 1xl7B1 SER 291 HB3 -0.01 -0.07 0.19 -0.04 3.93 4.00 1xl7B1 GLN 292 H 0.05 0.08 -0.25 -0.55 8.47 7.81 1xl7B1 GLN 292 HA 0.03 0.09 0.38 -0.75 4.36 4.10 1xl7B1 GLN 292 HB2 0.02 -0.03 0.09 -0.04 2.15 2.20 1xl7B1 GLN 292 HB3 -0.03 0.16 0.01 -0.04 2.02 2.13 1xl7B1 GLN 292 HG2 -0.09 0.00 -0.04 -0.04 2.40 2.23 1xl7B1 GLN 292 HG3 -0.02 0.06 0.07 -0.04 2.39 2.46 1xl7B1 GLN 292 HE21 -0.02 0.01 0.04 -0.04 6.97 6.95 1xl7B1 GLN 292 HE22 -0.01 0.05 0.04 -0.04 7.69 7.72 1xl7B1 VAL 293 H -0.05 0.32 -0.44 -0.55 8.24 7.52 1xl7B1 VAL 293 HA -0.30 0.00 0.29 -0.75 4.13 3.37 1xl7B1 VAL 293 HB -0.27 0.12 0.04 -0.04 2.12 1.97 1xl7B1 VAL 293 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.59 1xl7B1 VAL 293 HG23 -0.37 -0.01 -0.09 -0.04 0.95 0.44 1xl7B1 PHE 294 H 0.06 0.17 -0.25 -0.55 8.34 7.76 1xl7B1 PHE 294 HA 0.07 0.05 0.23 -0.75 4.62 4.21 1xl7B1 PHE 294 HB2 0.06 0.12 0.06 -0.04 3.15 3.34 1xl7B1 PHE 294 HB3 0.05 0.01 -0.17 -0.04 3.06 2.91 1xl7B1 PHE 294 HD2 0.12 -0.01 -0.10 -0.04 7.28 7.24 1xl7B1 PHE 294 HE2 0.29 0.03 -0.24 -0.04 7.38 7.41 1xl7B1 PHE 294 HZ 0.17 -0.04 -0.19 -0.04 7.32 7.21 1xl7B1 GLU 295 H 0.15 0.26 -0.29 -0.55 8.60 8.18 1xl7B1 GLU 295 HA 0.08 0.07 0.14 -0.75 4.29 3.82 1xl7B1 GLU 295 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 1xl7B1 GLU 295 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1xl7B1 GLU 295 HG2 0.04 0.05 -0.09 -0.04 2.34 2.30 1xl7B1 GLU 295 HG3 0.09 0.09 -0.02 -0.04 2.34 2.46 1xl7B1 LEU 297 HA 0.21 -0.16 0.08 -0.75 4.35 3.73 1xl7B1 LEU 297 HB2 0.11 0.17 0.05 -0.04 1.64 1.93 1xl7B1 LEU 297 HB3 0.12 0.04 -0.21 -0.04 1.64 1.55 1xl7B1 LEU 297 HG 0.08 0.05 -0.25 -0.04 1.64 1.48 1xl7B1 LEU 297 HD13 0.26 -0.05 -0.16 -0.04 0.93 0.94 1xl7B1 LEU 297 HD23 0.03 -0.01 -0.29 -0.04 0.89 0.57 1xl7B1 LEU 298 H 0.12 0.57 -0.64 -0.55 8.37 7.88 1xl7B1 LEU 298 HA 0.10 0.09 0.42 -0.75 4.35 4.21 1xl7B1 LEU 298 HB2 0.08 0.03 -0.02 -0.04 1.64 1.69 1xl7B1 LEU 298 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.56 1xl7B1 LEU 298 HG 0.11 -0.04 -0.14 -0.04 1.64 1.53 1xl7B1 LEU 298 HD13 0.03 -0.04 -0.25 -0.04 0.93 0.64 1xl7B1 LEU 298 HD23 0.08 0.06 -0.02 -0.04 0.89 0.96 1xl7B1 GLY 299 H 0.10 0.48 0.28 -0.55 8.43 8.75 1xl7B1 GLY 299 HA2 0.05 0.09 0.68 -0.51 4.01 4.32 1xl7B1 GLY 299 HA3 0.06 -0.08 0.34 -0.51 4.01 3.82 1xl7B1 GLY 300 H 0.10 0.04 -0.06 -0.55 8.43 7.97 1xl7B1 GLY 300 HA2 0.13 -0.08 0.17 -0.51 4.01 3.72 1xl7B1 GLY 300 HA3 0.12 0.16 0.21 -0.51 4.01 4.00 1xl7B1 ASP 301 H 0.05 0.13 0.01 -0.55 8.40 8.04 1xl7B1 ASP 301 HA 0.04 0.22 0.73 -0.75 4.63 4.87 1xl7B1 ASP 301 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 1xl7B1 ASP 301 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 1xl7B1 PRO 302 HA -0.19 0.15 0.30 -0.51 4.44 4.18 1xl7B1 PRO 302 HB2 -0.25 -0.02 0.03 -0.04 2.28 1.99 1xl7B1 PRO 302 HB3 -0.50 0.15 0.04 -0.04 2.02 1.67 1xl7B1 PRO 302 HG2 -0.06 -0.09 0.06 -0.04 2.03 1.90 1xl7B1 PRO 302 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1xl7B1 PRO 302 HD2 0.04 0.00 0.24 -0.04 3.68 3.92 1xl7B1 PRO 302 HD3 0.16 0.42 0.05 -0.04 3.65 4.24 1xl7B1 SER 303 H -0.05 0.10 -0.44 -0.55 8.46 7.53 1xl7B1 SER 303 HA -0.07 0.03 0.38 -0.75 4.49 4.07 1xl7B1 SER 303 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 1xl7B1 SER 303 HB3 -0.03 0.06 0.04 -0.04 3.93 3.96 1xl7B1 VAL 304 H -0.04 0.49 -0.53 -0.55 8.24 7.61 1xl7B1 VAL 304 HA 0.05 0.14 0.72 -0.75 4.13 4.28 1xl7B1 VAL 304 HB 0.00 0.06 0.02 -0.04 2.12 2.16 1xl7B1 VAL 304 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.69 1xl7B1 VAL 304 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.79 1xl7B1 ARG 305 H -0.06 0.41 -0.23 -0.55 8.46 8.03 1xl7B1 ARG 305 HA 0.01 0.21 0.80 -0.75 4.34 4.61 1xl7B1 ARG 305 HB2 -0.16 -0.04 -0.06 -0.04 1.90 1.60 1xl7B1 ARG 305 HB3 -0.08 0.07 -0.18 -0.04 1.80 1.57 1xl7B1 ARG 305 HG2 -0.06 -0.01 -0.40 -0.04 1.67 1.15 1xl7B1 ARG 305 HG3 -0.06 0.18 -0.28 -0.04 1.67 1.47 1xl7B1 ARG 305 HD2 -0.05 0.09 -0.16 -0.04 3.22 3.07 1xl7B1 ARG 305 HD3 -0.06 0.08 -0.21 -0.04 3.22 2.98 1xl7B1 TRP 306 H 0.16 0.29 -0.10 -0.55 7.97 7.77 1xl7B1 TRP 306 HA -0.08 0.16 0.84 -0.75 4.62 4.78 1xl7B1 TRP 306 HB2 0.00 -0.01 -0.09 -0.04 3.23 3.09 1xl7B1 TRP 306 HB3 0.01 0.05 0.16 -0.04 3.23 3.41 1xl7B1 TRP 306 HD1 0.07 -0.07 -0.10 -0.04 7.22 7.08 1xl7B1 TRP 306 HE1 0.19 0.12 -0.10 -0.04 10.20 10.37 1xl7B1 TRP 306 HE3 -0.02 -0.01 -0.15 -0.04 7.59 7.38 1xl7B1 TRP 306 HZ2 0.35 0.03 -0.06 -0.04 7.44 7.72 1xl7B1 TRP 306 HZ3 -0.07 -0.14 -0.20 -0.04 7.13 6.68 1xl7B1 TRP 306 HH2 0.11 -0.05 -0.13 -0.04 7.19 7.09 1xl7B1 GLY 307 H -0.36 0.22 -0.21 -0.55 8.43 7.54 1xl7B1 GLY 307 HA2 -0.07 0.15 0.20 -0.51 4.01 3.78 1xl7B1 GLY 307 HA3 -0.18 0.06 0.16 -0.51 4.01 3.54 1xl7B1 ASP 308 H -0.24 -0.04 -0.39 -0.55 8.40 7.18 1xl7B1 ASP 308 HA 0.09 0.10 0.45 -0.75 4.63 4.52 1xl7B1 ASP 308 HB2 0.32 -0.06 -0.01 -0.04 2.71 2.92 1xl7B1 ASP 308 HB3 0.30 0.13 0.09 -0.04 2.70 3.18 1xl7B1 LYS 309 H 0.35 0.34 -0.25 -0.55 8.42 8.31 1xl7B1 LYS 309 HA 0.22 0.10 0.58 -0.75 4.32 4.45 1xl7B1 LYS 309 HB2 0.37 -0.11 0.10 -0.04 1.87 2.19 1xl7B1 LYS 309 HB3 0.18 0.04 -0.07 -0.04 1.79 1.90 1xl7B1 LYS 309 HG2 0.15 -0.14 0.07 -0.04 1.46 1.50 1xl7B1 LYS 309 HG3 0.16 -0.13 0.07 -0.04 1.46 1.53 1xl7B1 LYS 309 HD2 0.14 0.12 0.10 -0.04 1.69 2.01 1xl7B1 LYS 309 HD3 0.04 -0.09 -0.05 -0.04 1.68 1.53 1xl7B1 LYS 309 HE2 0.03 -0.23 -0.19 -0.04 2.99 2.55 1xl7B1 LYS 309 HE3 0.13 0.00 0.00 -0.04 2.99 3.08 1xl7B1 SER 310 H 0.08 0.58 0.29 -0.55 8.46 8.86 1xl7B1 SER 310 HA -0.00 -0.04 0.46 -0.75 4.49 4.16 1xl7B1 SER 310 HB2 -0.50 0.03 0.02 -0.04 3.95 3.46 1xl7B1 SER 310 HB3 -0.15 -0.08 -0.03 -0.04 3.93 3.63 1xl7B1 TYR 311 H 0.18 0.09 -0.15 -0.55 8.29 7.85 1xl7B1 TYR 311 HA 0.01 0.16 0.80 -0.75 4.56 4.77 1xl7B1 TYR 311 HB2 0.00 0.12 -0.12 -0.04 3.06 3.02 1xl7B1 TYR 311 HB3 0.02 0.05 0.24 -0.04 2.98 3.25 1xl7B1 TYR 311 HD2 -0.10 0.05 -0.05 -0.04 7.15 7.01 1xl7B1 TYR 311 HE2 -0.37 -0.05 -0.12 -0.04 6.85 6.27 1xl7B1 ASN 312 H -0.16 0.58 0.16 -0.55 8.53 8.57 1xl7B1 ASN 312 HA 0.01 0.18 1.03 -0.75 4.76 5.23 1xl7B1 ASN 312 HB2 0.05 0.05 -0.01 -0.04 2.88 2.93 1xl7B1 ASN 312 HB3 -0.05 0.09 0.22 -0.04 2.79 3.00 1xl7B1 ASN 312 HD21 0.00 -0.12 -0.22 -0.04 7.03 6.65 1xl7B1 ASN 312 HD22 -0.00 0.38 -0.04 -0.04 7.74 8.04 1xl7B1 LEU 313 H -0.07 0.51 0.31 -0.55 8.37 8.57 1xl7B1 LEU 313 HA -0.25 0.12 0.76 -0.75 4.35 4.23 1xl7B1 LEU 313 HB2 -0.17 0.02 0.12 -0.04 1.64 1.57 1xl7B1 LEU 313 HB3 0.30 -0.08 0.10 -0.04 1.64 1.92 1xl7B1 LEU 313 HG -0.16 -0.02 -0.03 -0.04 1.64 1.39 1xl7B1 LEU 313 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.07 1xl7B1 LEU 313 HD23 0.12 0.04 -0.00 -0.04 0.89 1.00 1xl7B1 ILE 314 H -0.07 0.89 0.51 -0.55 8.25 9.04 1xl7B1 ILE 314 HA -0.29 0.11 1.05 -0.75 4.18 4.30 1xl7B1 ILE 314 HB -0.22 -0.07 0.06 -0.04 1.89 1.61 1xl7B1 ILE 314 HG12 -0.11 0.14 -0.09 -0.04 1.49 1.39 1xl7B1 ILE 314 HG13 -0.09 0.06 -0.16 -0.04 1.21 0.97 1xl7B1 ILE 314 HG23 -0.68 -0.02 -0.18 -0.04 0.93 0.02 1xl7B1 ILE 314 HD13 -0.13 -0.00 -0.31 -0.04 0.88 0.41 1xl7B1 SER 315 H -0.45 0.72 0.39 -0.55 8.46 8.58 1xl7B1 SER 315 HA -0.42 0.20 1.07 -0.75 4.49 4.59 1xl7B1 SER 315 HB2 0.12 0.02 -0.01 -0.04 3.95 4.04 1xl7B1 SER 315 HB3 -0.36 0.08 0.22 -0.04 3.93 3.83 1xl7B1 PHE 316 H -0.34 0.74 0.32 -0.55 8.34 8.51 1xl7B1 PHE 316 HA -0.13 0.10 0.82 -0.75 4.62 4.66 1xl7B1 PHE 316 HB2 -0.21 -0.02 0.12 -0.04 3.15 3.00 1xl7B1 PHE 316 HB3 -0.12 0.03 0.13 -0.04 3.06 3.06 1xl7B1 PHE 316 HD2 -0.11 -0.01 -0.24 -0.04 7.28 6.88 1xl7B1 PHE 316 HE2 -0.05 -0.01 -0.20 -0.04 7.38 7.08 1xl7B1 PHE 316 HZ -0.03 0.21 -0.14 -0.04 7.32 7.31 1xl7B1 ALA 317 H 0.10 0.51 0.12 -0.55 8.40 8.58 1xl7B1 ALA 317 HA -0.04 0.03 0.41 -0.75 4.34 4.00 1xl7B1 ALA 317 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 1xl7B1 ASN 318 H -0.01 0.13 -0.38 -0.55 8.53 7.72 1xl7B1 ASN 318 HA -0.04 0.16 0.63 -0.75 4.76 4.76 1xl7B1 ASN 318 HB2 -0.05 -0.05 0.01 -0.04 2.88 2.76 1xl7B1 ASN 318 HB3 -0.04 -0.02 -0.11 -0.04 2.79 2.59 1xl7B1 ASN 318 HD21 -0.18 0.42 -0.13 -0.04 7.03 7.10 1xl7B1 ASN 318 HD22 -0.10 -0.06 -0.14 -0.04 7.74 7.41 1xl7B1 GLY 319 H -0.14 0.37 -0.33 -0.55 8.43 7.79 1xl7B1 GLY 319 HA2 -0.23 0.03 0.13 -0.51 4.01 3.43 1xl7B1 GLY 319 HA3 -0.08 0.15 0.35 -0.51 4.01 3.92 1xl7B1 ILE 320 H -0.14 -0.07 -0.25 -0.55 8.25 7.24 1xl7B1 ILE 320 HA 0.15 0.21 0.76 -0.75 4.18 4.53 1xl7B1 ILE 320 HB -0.06 -0.12 -0.02 -0.04 1.89 1.66 1xl7B1 ILE 320 HG12 -0.10 -0.05 -0.24 -0.04 1.49 1.05 1xl7B1 ILE 320 HG13 -0.26 0.06 -0.06 -0.04 1.21 0.91 1xl7B1 ILE 320 HG23 -0.08 0.03 -0.06 -0.04 0.93 0.77 1xl7B1 ILE 320 HD13 -0.10 0.04 -0.08 -0.04 0.88 0.70 1xl7B1 PHE 321 H 0.37 0.22 0.26 -0.55 8.34 8.64 1xl7B1 PHE 321 HA 0.13 0.34 1.10 -0.75 4.62 5.43 1xl7B1 PHE 321 HB2 0.26 -0.09 0.06 -0.04 3.15 3.33 1xl7B1 PHE 321 HB3 0.16 0.07 0.13 -0.04 3.06 3.37 1xl7B1 PHE 321 HD2 0.29 0.04 -0.11 -0.04 7.28 7.46 1xl7B1 PHE 321 HE2 0.11 0.02 -0.11 -0.04 7.38 7.35 1xl7B1 PHE 321 HZ -0.01 -0.04 -0.25 -0.04 7.32 6.98 1xl7B1 GLY 322 H 0.17 0.59 0.44 -0.55 8.43 9.09 1xl7B1 GLY 322 HA2 0.10 0.07 0.77 -0.51 4.01 4.44 1xl7B1 GLY 322 HA3 0.13 0.06 0.31 -0.51 4.01 4.00 1xl7B1 CYS 323 H 0.04 0.68 0.34 -0.55 8.50 9.01 1xl7B1 CYS 323 HA -0.14 0.23 1.09 -0.75 4.58 5.00 1xl7B1 CYS 323 HB2 0.06 -0.00 0.07 -0.04 2.97 3.06 1xl7B1 CYS 323 HB3 -0.05 0.06 -0.06 -0.04 2.97 2.88 1xl7B1 CYS 324 H -0.13 0.63 0.31 -0.55 8.50 8.75 1xl7B1 CYS 324 HA -0.07 0.23 0.93 -0.75 4.58 4.92 1xl7B1 CYS 324 HB2 -0.02 -0.00 -0.08 -0.04 2.97 2.83 1xl7B1 CYS 324 HB3 -0.06 -0.10 0.09 -0.04 2.97 2.86 1xl7B1 CYS 325 H -0.39 0.80 0.26 -0.55 8.50 8.63 1xl7B1 CYS 325 HA -0.13 0.21 1.01 -0.75 4.58 4.92 1xl7B1 CYS 325 HB2 -1.82 -0.10 -0.06 -0.04 2.97 0.95 1xl7B1 CYS 325 HB3 -0.21 0.28 0.06 -0.04 2.97 3.05 1xl7B1 ASP 326 H -0.03 0.33 0.19 -0.55 8.40 8.34 1xl7B1 ASP 326 HA -0.02 -0.01 0.49 -0.75 4.63 4.33 1xl7B1 ASP 326 HB2 0.02 0.21 -0.17 -0.04 2.71 2.74 1xl7B1 ASP 326 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.63 1xl7B1 HIS 327 H 0.10 0.11 0.10 -0.55 8.41 8.18 1xl7B1 HIS 327 HA 0.25 0.25 0.52 -0.75 4.63 4.89 1xl7B1 HIS 327 HB2 0.21 0.15 0.03 -0.04 3.26 3.61 1xl7B1 HIS 327 HB3 0.18 -0.06 -0.10 -0.04 3.20 3.18 1xl7B1 HIS 327 HD2 0.26 0.17 -0.02 -0.04 6.97 7.33 1xl7B1 HIS 327 HE1 0.19 -0.14 -0.04 -0.04 7.75 7.72 1xl7B1 ALA 328 H -0.11 -0.02 -0.27 -0.55 8.40 7.45 1xl7B1 ALA 328 HA -1.42 0.06 0.27 -0.75 4.34 2.50 1xl7B1 ALA 328 HB3 -0.09 -0.02 -0.06 -0.04 1.41 1.20 1xl7B1 PRO 329 HA -0.05 0.04 0.48 -0.51 4.44 4.40 1xl7B1 PRO 329 HB2 -0.28 0.09 -0.11 -0.04 2.28 1.94 1xl7B1 PRO 329 HB3 -0.13 -0.08 -0.05 -0.04 2.02 1.72 1xl7B1 PRO 329 HG2 -0.40 0.19 -0.08 -0.04 2.03 1.69 1xl7B1 PRO 329 HG3 -0.21 -0.04 -0.08 -0.04 2.03 1.66 1xl7B1 PRO 329 HD2 -0.02 0.19 -0.44 -0.04 3.68 3.37 1xl7B1 PRO 329 HD3 -0.07 -0.02 -0.06 -0.04 3.65 3.45 1xl7B1 TYR 330 H 0.34 0.33 -0.31 -0.55 8.29 8.10 1xl7B1 TYR 330 HA 0.03 0.01 0.38 -0.75 4.56 4.23 1xl7B1 TYR 330 HB2 -0.07 -0.11 0.15 -0.04 3.06 2.99 1xl7B1 TYR 330 HB3 -0.06 0.14 -0.04 -0.04 2.98 2.98 1xl7B1 TYR 330 HD2 -0.06 0.03 -0.05 -0.04 7.15 7.03 1xl7B1 TYR 330 HE2 -0.15 0.04 -0.02 -0.04 6.85 6.68 1xl7B1 ASP 331 H 0.06 0.07 0.11 -0.55 8.40 8.09 1xl7B1 ASP 331 HA -0.05 0.22 0.75 -0.75 4.63 4.80 1xl7B1 ASP 331 HB2 -0.03 0.02 0.02 -0.04 2.71 2.67 1xl7B1 ASP 331 HB3 -0.02 -0.10 0.07 -0.04 2.70 2.61 1xl7B1 ALA 332 H -0.61 0.08 0.03 -0.55 8.40 7.35 1xl7B1 ALA 332 HA -1.07 0.16 0.08 -0.75 4.34 2.76 1xl7B1 ALA 332 HB3 -0.72 0.00 0.05 -0.04 1.41 0.70 1xl7B1 VAL 334 HA -0.54 -0.12 0.15 -0.75 4.13 2.87 1xl7B1 VAL 334 HB -0.61 0.17 -0.06 -0.04 2.12 1.58 1xl7B1 VAL 334 HG13 -0.37 0.01 0.01 -0.04 0.97 0.59 1xl7B1 VAL 334 HG23 -0.82 0.00 -0.13 -0.04 0.95 -0.04 1xl7B1 VAL 336 HA -0.03 -0.08 0.27 -0.75 4.13 3.53 1xl7B1 VAL 336 HB -0.07 0.02 -0.14 -0.04 2.12 1.89 1xl7B1 VAL 336 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 1xl7B1 VAL 336 HG23 -0.11 0.08 0.03 -0.04 0.95 0.91 1xl7B1 ASN 337 H 0.01 0.36 -1.04 -0.55 8.53 7.32 1xl7B1 ASN 337 HA 0.15 -0.02 0.46 -0.75 4.76 4.60 1xl7B1 ASN 337 HB2 0.31 0.21 0.09 -0.04 2.88 3.46 1xl7B1 ASN 337 HB3 0.42 -0.04 -0.02 -0.04 2.79 3.10 1xl7B1 ASN 337 HD21 0.24 -0.06 -0.09 -0.04 7.03 7.08 1xl7B1 ASN 337 HD22 0.19 0.15 -0.14 -0.04 7.74 7.89 1xl7B1 ILE 338 H -0.13 0.66 0.21 -0.55 8.25 8.45 1xl7B1 ILE 338 HA -0.94 0.04 0.53 -0.75 4.18 3.06 1xl7B1 ILE 338 HB -0.64 0.08 0.07 -0.04 1.89 1.37 1xl7B1 ILE 338 HG12 -0.18 -0.06 -0.24 -0.04 1.49 0.97 1xl7B1 ILE 338 HG13 -0.73 -0.07 0.06 -0.04 1.21 0.42 1xl7B1 ILE 338 HG23 -0.32 0.07 -0.11 -0.04 0.93 0.53 1xl7B1 ILE 338 HD13 -0.17 0.01 -0.04 -0.04 0.88 0.64 1xl7B1 ALA 339 H -0.04 0.25 -0.30 -0.55 8.40 7.77 1xl7B1 ALA 339 HA 0.06 0.00 0.30 -0.75 4.34 3.94 1xl7B1 ALA 339 HB3 0.03 0.05 -0.01 -0.04 1.41 1.44 1xl7B1 HIS 340 H 0.11 0.53 -0.30 -0.55 8.41 8.21 1xl7B1 HIS 340 HA -0.00 0.04 0.46 -0.75 4.63 4.37 1xl7B1 HIS 340 HB2 -0.01 0.10 0.13 -0.04 3.26 3.45 1xl7B1 HIS 340 HB3 0.04 0.09 0.18 -0.04 3.20 3.47 1xl7B1 HIS 340 HD2 0.06 0.03 -0.07 -0.04 6.97 6.94 1xl7B1 HIS 340 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 1xl7B1 TYR 341 H 0.11 0.62 -0.09 -0.55 8.29 8.39 1xl7B1 TYR 341 HA -0.15 -0.01 0.42 -0.75 4.56 4.07 1xl7B1 TYR 341 HB2 0.11 0.04 0.14 -0.04 3.06 3.31 1xl7B1 TYR 341 HB3 -0.23 0.13 0.22 -0.04 2.98 3.07 1xl7B1 TYR 341 HD2 0.05 0.03 -0.08 -0.04 7.15 7.11 1xl7B1 TYR 341 HE2 0.07 0.08 -0.04 -0.04 6.85 6.93 1xl7B1 VAL 342 H 0.06 0.72 -0.18 -0.55 8.24 8.29 1xl7B1 VAL 342 HA -0.21 -0.05 0.32 -0.75 4.13 3.45 1xl7B1 VAL 342 HB 0.12 0.17 0.07 -0.04 2.12 2.44 1xl7B1 VAL 342 HG13 0.10 -0.03 -0.15 -0.04 0.97 0.85 1xl7B1 VAL 342 HG23 0.17 0.03 -0.13 -0.04 0.95 0.98 1xl7B1 ASP 343 H 0.00 0.55 -0.29 -0.55 8.40 8.11 1xl7B1 ASP 343 HA 0.05 -0.05 0.36 -0.75 4.63 4.24 1xl7B1 ASP 343 HB2 0.13 0.15 0.11 -0.04 2.71 3.06 1xl7B1 ASP 343 HB3 -0.03 0.14 0.15 -0.04 2.70 2.93 1xl7B1 GLU 344 H -0.32 0.71 -0.13 -0.55 8.60 8.31 1xl7B1 GLU 344 HA -0.22 -0.03 0.45 -0.75 4.29 3.73 1xl7B1 GLU 344 HB2 -0.38 0.18 0.17 -0.04 2.09 2.02 1xl7B1 GLU 344 HB3 -0.24 -0.08 0.03 -0.04 1.99 1.66 1xl7B1 GLU 344 HG2 -0.67 0.15 0.05 -0.04 2.34 1.83 1xl7B1 GLU 344 HG3 -0.40 -0.03 -0.00 -0.04 2.34 1.87 1xl7B1 ARG 345 H -0.47 0.50 -0.27 -0.55 8.46 7.66 1xl7B1 ARG 345 HA -0.36 0.01 0.47 -0.75 4.34 3.71 1xl7B1 ARG 345 HB2 -0.81 0.16 0.18 -0.04 1.90 1.39 1xl7B1 ARG 345 HB3 -1.27 -0.07 -0.02 -0.04 1.80 0.39 1xl7B1 ARG 345 HG2 -0.93 0.10 -0.01 -0.04 1.67 0.78 1xl7B1 ARG 345 HG3 -0.73 -0.03 -0.04 -0.04 1.67 0.82 1xl7B1 ARG 345 HD2 -0.06 -0.04 -0.01 -0.04 3.22 3.06 1xl7B1 ARG 345 HD3 -0.23 -0.03 0.04 -0.04 3.22 2.96 1xl7B1 VAL 346 H -0.46 0.62 -0.09 -0.55 8.24 7.75 1xl7B1 VAL 346 HA -0.31 -0.01 0.38 -0.75 4.13 3.44 1xl7B1 VAL 346 HB -0.44 0.17 0.17 -0.04 2.12 1.97 1xl7B1 VAL 346 HG13 -0.90 -0.03 -0.10 -0.04 0.97 -0.10 1xl7B1 VAL 346 HG23 -0.98 0.07 0.00 -0.04 0.95 -0.01 1xl7B1 LEU 347 H -0.21 0.60 -0.13 -0.55 8.37 8.08 1xl7B1 LEU 347 HA 0.15 -0.02 0.43 -0.75 4.35 4.15 1xl7B1 LEU 347 HB2 -0.17 0.09 0.19 -0.04 1.64 1.70 1xl7B1 LEU 347 HB3 -0.11 -0.04 -0.00 -0.04 1.64 1.44 1xl7B1 LEU 347 HG -0.44 0.10 0.05 -0.04 1.64 1.31 1xl7B1 LEU 347 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.57 1xl7B1 LEU 347 HD23 -0.74 -0.03 0.01 -0.04 0.89 0.09 1xl7B1 GLU 348 H -0.16 0.65 -0.15 -0.55 8.60 8.39 1xl7B1 GLU 348 HA -0.07 -0.02 0.44 -0.75 4.29 3.89 1xl7B1 GLU 348 HB2 -0.11 -0.03 0.15 -0.04 2.09 2.06 1xl7B1 GLU 348 HB3 -0.15 0.13 0.26 -0.04 1.99 2.20 1xl7B1 GLU 348 HG2 -0.05 0.01 -0.29 -0.04 2.34 1.97 1xl7B1 GLU 348 HG3 -0.05 -0.07 0.03 -0.04 2.34 2.21 1xl7B1 THR 349 H -0.12 0.45 -0.27 -0.55 8.28 7.79 1xl7B1 THR 349 HA -0.06 0.11 0.74 -0.75 4.39 4.43 1xl7B1 THR 349 HB 0.07 0.16 0.23 -0.04 4.32 4.74 1xl7B1 THR 349 HG23 0.13 -0.00 0.02 -0.04 1.22 1.32 1xl7B1 GLU 350 H -0.28 0.36 -0.39 -0.55 8.60 7.74 1xl7B1 GLU 350 HA -1.49 0.02 0.34 -0.75 4.29 2.41 1xl7B1 GLU 350 HB2 -0.22 0.17 -0.03 -0.04 2.09 1.97 1xl7B1 GLU 350 HB3 -0.42 -0.06 0.21 -0.04 1.99 1.67 1xl7B1 GLU 350 HG2 -0.28 -0.01 0.02 -0.04 2.34 2.04 1xl7B1 GLU 350 HG3 -0.19 0.08 -0.23 -0.04 2.34 1.96 1xl7B1 GLY 351 H -0.25 0.50 -0.10 -0.55 8.43 8.03 1xl7B1 GLY 351 HA2 -0.12 -0.06 0.24 -0.51 4.01 3.57 1xl7B1 GLY 351 HA3 0.17 0.06 0.33 -0.51 4.01 4.06 1xl7B1 ARG 352 H 0.06 0.39 -0.42 -0.55 8.46 7.94 1xl7B1 ARG 352 HA 0.25 0.18 0.94 -0.75 4.34 4.96 1xl7B1 ARG 352 HB2 0.03 0.10 -0.08 -0.04 1.90 1.90 1xl7B1 ARG 352 HB3 0.08 -0.06 -0.02 -0.04 1.80 1.76 1xl7B1 ARG 352 HG2 0.13 -0.00 -0.11 -0.04 1.67 1.65 1xl7B1 ARG 352 HG3 0.07 0.24 -0.30 -0.04 1.67 1.64 1xl7B1 ARG 352 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1xl7B1 ARG 352 HD3 0.04 -0.06 -0.03 -0.04 3.22 3.12 1xl7B1 TRP 353 H 0.27 0.19 0.12 -0.55 7.97 7.99 1xl7B1 TRP 353 HA -0.03 0.10 0.78 -0.75 4.62 4.72 1xl7B1 TRP 353 HB2 -0.10 0.05 0.06 -0.04 3.23 3.20 1xl7B1 TRP 353 HB3 -0.06 0.02 0.17 -0.04 3.23 3.31 1xl7B1 TRP 353 HD1 -0.10 0.00 -0.12 -0.04 7.22 6.96 1xl7B1 TRP 353 HE1 -0.15 0.62 -0.33 -0.04 10.20 10.30 1xl7B1 TRP 353 HE3 -0.26 0.11 0.09 -0.04 7.59 7.49 1xl7B1 TRP 353 HZ2 -0.26 -0.01 0.04 -0.04 7.44 7.18 1xl7B1 TRP 353 HZ3 -0.43 0.07 0.04 -0.04 7.13 6.76 1xl7B1 TRP 353 HH2 -0.46 0.03 0.05 -0.04 7.19 6.77 1xl7B1 LYS 354 H -0.54 0.16 0.13 -0.55 8.42 7.62 1xl7B1 LYS 354 HA -0.35 0.23 0.87 -0.75 4.32 4.31 1xl7B1 LYS 354 HB2 -0.29 -0.01 0.05 -0.04 1.87 1.59 1xl7B1 LYS 354 HB3 -0.23 -0.03 0.14 -0.04 1.79 1.63 1xl7B1 LYS 354 HG2 -0.12 0.00 -0.12 -0.04 1.46 1.19 1xl7B1 LYS 354 HG3 -0.11 0.05 -0.30 -0.04 1.46 1.06 1xl7B1 LYS 354 HD2 -0.09 0.01 0.00 -0.04 1.69 1.57 1xl7B1 LYS 354 HD3 -0.10 -0.07 -0.00 -0.04 1.68 1.47 1xl7B1 LYS 354 HE2 -0.07 -0.07 -0.05 -0.04 2.99 2.76 1xl7B1 LYS 354 HE3 -0.07 0.28 -0.03 -0.04 2.99 3.13 1xl7B1 GLY 355 H -2.89 0.00 -0.12 -0.55 8.43 4.88 1xl7B1 GLY 355 HA2 -0.57 0.15 0.64 -0.51 4.01 3.72 1xl7B1 GLY 355 HA3 -1.28 -0.01 0.35 -0.51 4.01 2.57 1xl7B1 SER 356 H 0.01 0.08 0.14 -0.55 8.46 8.15 1xl7B1 SER 356 HA 0.02 0.06 0.42 -0.75 4.49 4.24 1xl7B1 SER 356 HB2 0.05 0.04 0.15 -0.04 3.95 4.15 1xl7B1 SER 356 HB3 0.14 0.04 0.15 -0.04 3.93 4.22 1xl7B1 GLU 357 H 0.07 0.11 0.17 -0.55 8.60 8.40 1xl7B1 GLU 357 HA 0.19 0.20 0.66 -0.75 4.29 4.59 1xl7B1 GLU 357 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1xl7B1 GLU 357 HB3 0.05 -0.00 0.14 -0.04 1.99 2.14 1xl7B1 GLU 357 HG2 0.14 0.06 -0.02 -0.04 2.34 2.48 1xl7B1 GLU 357 HG3 0.07 0.07 -0.03 -0.04 2.34 2.42 1xl7B1 LYS 358 H 0.07 -0.05 -0.27 -0.55 8.42 7.61 1xl7B1 LYS 358 HA 0.01 0.06 0.40 -0.75 4.32 4.04 1xl7B1 LYS 358 HB2 0.03 -0.02 0.05 -0.04 1.87 1.88 1xl7B1 LYS 358 HB3 0.03 -0.00 -0.01 -0.04 1.79 1.77 1xl7B1 LYS 358 HG2 0.00 -0.01 -0.37 -0.04 1.46 1.04 1xl7B1 LYS 358 HG3 0.00 0.01 -0.05 -0.04 1.46 1.39 1xl7B1 LYS 358 HD2 0.02 0.01 -0.08 -0.04 1.69 1.59 1xl7B1 LYS 358 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1xl7B1 LYS 358 HE2 0.03 -0.03 -0.13 -0.04 2.99 2.82 1xl7B1 LYS 358 HE3 0.04 0.02 -0.05 -0.04 2.99 2.95 1xl7B1 VAL 359 H -0.02 0.18 0.08 -0.55 8.24 7.92 1xl7B1 VAL 359 HA -0.08 0.12 0.87 -0.75 4.13 4.29 1xl7B1 VAL 359 HB -0.05 -0.05 0.14 -0.04 2.12 2.12 1xl7B1 VAL 359 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.73 1xl7B1 VAL 359 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.63 1xl7B1 ARG 360 H -0.07 0.12 -0.00 -0.55 8.46 7.96 1xl7B1 ARG 360 HA -0.04 0.05 0.43 -0.75 4.34 4.02 1xl7B1 ARG 360 HB2 -0.14 0.02 -0.01 -0.04 1.90 1.72 1xl7B1 ARG 360 HB3 -0.07 0.03 -0.06 -0.04 1.80 1.66 1xl7B1 ARG 360 HG2 0.05 -0.00 -0.04 -0.04 1.67 1.64 1xl7B1 ARG 360 HG3 0.01 -0.05 -0.08 -0.04 1.67 1.52 1xl7B1 ARG 360 HD2 0.26 0.02 -0.08 -0.04 3.22 3.39 1xl7B1 ARG 360 HD3 0.10 0.01 -0.05 -0.04 3.22 3.24 1xl7B1 ASP 361 H -0.05 0.09 0.08 -0.55 8.40 7.97 1xl7B1 ASP 361 HA -0.10 0.15 0.49 -0.75 4.63 4.41 1xl7B1 ASP 361 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.75 1xl7B1 ASP 361 HB3 -0.01 -0.04 0.21 -0.04 2.70 2.82 1xl7B1 ILE 362 H -0.22 0.40 0.15 -0.55 8.25 8.03 1xl7B1 ILE 362 HA -0.30 0.09 0.66 -0.75 4.18 3.88 1xl7B1 ILE 362 HB -0.18 0.07 0.03 -0.04 1.89 1.77 1xl7B1 ILE 362 HG12 -0.21 0.01 0.07 -0.04 1.49 1.31 1xl7B1 ILE 362 HG13 -0.21 0.15 -0.25 -0.04 1.21 0.86 1xl7B1 ILE 362 HG23 -0.61 -0.01 -0.17 -0.04 0.93 0.10 1xl7B1 ILE 362 HD13 -0.21 -0.00 -0.06 -0.04 0.88 0.57 1xl7B1 PRO 363 HA -0.07 -0.02 0.42 -0.51 4.44 4.26 1xl7B1 PRO 363 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1xl7B1 PRO 363 HB3 -0.02 0.01 0.10 -0.04 2.02 2.08 1xl7B1 PRO 363 HG2 0.05 0.01 0.10 -0.04 2.03 2.15 1xl7B1 PRO 363 HG3 0.02 0.02 0.09 -0.04 2.03 2.13 1xl7B1 PRO 363 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1xl7B1 PRO 363 HD3 0.05 0.09 0.24 -0.04 3.65 3.99 1xl7B1 LEU 364 H -0.13 0.01 0.16 -0.55 8.37 7.87 1xl7B1 LEU 364 HA -0.35 0.12 0.51 -0.75 4.35 3.88 1xl7B1 LEU 364 HB2 -0.20 -0.07 0.09 -0.04 1.64 1.42 1xl7B1 LEU 364 HB3 -0.66 0.11 0.05 -0.04 1.64 1.09 1xl7B1 LEU 364 HG -0.20 -0.04 0.06 -0.04 1.64 1.42 1xl7B1 LEU 364 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.73 1xl7B1 LEU 364 HD23 -0.49 0.01 0.00 -0.04 0.89 0.38 1xl7B1 PRO 365 HA 0.15 0.13 0.50 -0.51 4.44 4.72 1xl7B1 PRO 365 HB2 0.23 -0.04 -0.04 -0.04 2.28 2.39 1xl7B1 PRO 365 HB3 0.34 0.02 -0.06 -0.04 2.02 2.28 1xl7B1 PRO 365 HG2 -0.09 0.12 0.09 -0.04 2.03 2.11 1xl7B1 PRO 365 HG3 -0.38 0.04 0.04 -0.04 2.03 1.69 1xl7B1 PRO 365 HD2 -0.78 0.05 0.18 -0.04 3.68 3.09 1xl7B1 PRO 365 HD3 -0.41 0.14 0.23 -0.04 3.65 3.57 1xl7B1 GLU 366 H 0.17 0.65 0.41 -0.55 8.60 9.29 1xl7B1 GLU 366 HA 0.13 0.11 0.87 -0.75 4.29 4.64 1xl7B1 GLU 366 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1xl7B1 GLU 366 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1xl7B1 GLU 366 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 1xl7B1 GLU 366 HG3 0.03 0.14 -0.01 -0.04 2.34 2.46 1xl7B1 GLU 367 H 0.08 0.12 0.17 -0.55 8.60 8.43 1xl7B1 GLU 367 HA -0.52 0.21 0.87 -0.75 4.29 4.09 1xl7B1 GLU 367 HB2 -0.33 0.03 0.03 -0.04 2.09 1.78 1xl7B1 GLU 367 HB3 -0.12 -0.06 0.09 -0.04 1.99 1.85 1xl7B1 GLU 367 HG2 -0.31 -0.08 -0.48 -0.04 2.34 1.43 1xl7B1 GLU 367 HG3 -0.94 0.17 0.09 -0.04 2.34 1.61 1xl7B1 LEU 368 H -0.35 0.84 0.32 -0.55 8.37 8.63 1xl7B1 LEU 368 HA -0.25 0.08 0.66 -0.75 4.35 4.09 1xl7B1 LEU 368 HB2 -0.20 -0.04 0.16 -0.04 1.64 1.51 1xl7B1 LEU 368 HB3 -0.48 -0.04 -0.02 -0.04 1.64 1.05 1xl7B1 LEU 368 HG -0.13 0.03 -0.25 -0.04 1.64 1.25 1xl7B1 LEU 368 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.63 1xl7B1 LEU 368 HD23 -0.16 0.00 -0.21 -0.04 0.89 0.48 1xl7B1 VAL 369 H -0.19 0.24 0.01 -0.55 8.24 7.75 1xl7B1 VAL 369 HA -0.07 0.13 0.80 -0.75 4.13 4.24 1xl7B1 VAL 369 HB -0.08 -0.03 0.15 -0.04 2.12 2.12 1xl7B1 VAL 369 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1xl7B1 VAL 369 HG23 -0.08 0.03 -0.11 -0.04 0.95 0.75 1xl7B1 PHE 370 H 0.17 0.20 0.11 -0.55 8.34 8.27 1xl7B1 PHE 370 HA 0.01 0.04 0.41 -0.75 4.62 4.32 1xl7B1 PHE 370 HB2 0.03 -0.04 0.04 -0.04 3.15 3.14 1xl7B1 PHE 370 HB3 0.05 0.08 -0.09 -0.04 3.06 3.05 1xl7B1 PHE 370 HD2 0.05 0.02 0.04 -0.04 7.28 7.34 1xl7B1 PHE 370 HE2 0.07 0.06 -0.06 -0.04 7.38 7.41 1xl7B1 PHE 370 HZ 0.03 0.07 -0.21 -0.04 7.32 7.16 1xl7B1 THR 371 H 0.15 0.13 0.15 -0.55 8.28 8.17 1xl7B1 THR 371 HA 0.06 0.12 0.70 -0.75 4.39 4.51 1xl7B1 THR 371 HB 0.06 -0.02 0.12 -0.04 4.32 4.44 1xl7B1 THR 371 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1xl7B1 VAL 372 H 0.07 0.23 0.18 -0.55 8.24 8.17 1xl7B1 VAL 372 HA 0.09 0.20 0.93 -0.75 4.13 4.61 1xl7B1 VAL 372 HB 0.07 -0.07 0.09 -0.04 2.12 2.16 1xl7B1 VAL 372 HG13 0.09 0.03 -0.33 -0.04 0.97 0.72 1xl7B1 VAL 372 HG23 0.05 0.01 -0.11 -0.04 0.95 0.87 1xl7B1 ASP 373 H 0.10 0.11 0.20 -0.55 8.40 8.27 1xl7B1 ASP 373 HA 0.06 0.26 0.74 -0.75 4.63 4.94 1xl7B1 ASP 373 HB2 0.08 -0.03 0.20 -0.04 2.71 2.92 1xl7B1 ASP 373 HB3 0.08 0.17 -0.11 -0.04 2.70 2.80 1xl7B1 GLU 374 H 0.05 0.22 0.16 -0.55 8.60 8.49 1xl7B1 GLU 374 HA 0.02 0.13 0.41 -0.75 4.29 4.10 1xl7B1 GLU 374 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 1xl7B1 GLU 374 HB3 0.03 -0.03 0.14 -0.04 1.99 2.08 1xl7B1 GLU 374 HG2 0.00 -0.00 -0.16 -0.04 2.34 2.14 1xl7B1 GLU 374 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1xl7B1 LYS 375 H 0.06 0.10 -0.09 -0.55 8.42 7.93 1xl7B1 LYS 375 HA -0.05 0.11 0.44 -0.75 4.32 4.06 1xl7B1 LYS 375 HB2 -0.07 0.03 0.09 -0.04 1.87 1.87 1xl7B1 LYS 375 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.72 1xl7B1 LYS 375 HG2 -0.39 0.02 -0.25 -0.04 1.46 0.80 1xl7B1 LYS 375 HG3 -0.22 0.01 0.02 -0.04 1.46 1.23 1xl7B1 LYS 375 HD2 -0.35 -0.00 -0.01 -0.04 1.69 1.28 1xl7B1 LYS 375 HD3 -1.83 0.02 -0.05 -0.04 1.68 -0.22 1xl7B1 LYS 375 HE2 -0.26 -0.00 -0.03 -0.04 2.99 2.66 1xl7B1 LYS 375 HE3 -0.41 0.03 -0.03 -0.04 2.99 2.54 1xl7B1 ILE 376 H 0.11 0.05 -0.18 -0.55 8.25 7.68 1xl7B1 ILE 376 HA 0.03 0.09 0.43 -0.75 4.18 3.98 1xl7B1 ILE 376 HB 0.12 -0.17 0.19 -0.04 1.89 1.99 1xl7B1 ILE 376 HG12 0.43 -0.08 0.01 -0.04 1.49 1.81 1xl7B1 ILE 376 HG13 0.21 0.10 0.07 -0.04 1.21 1.55 1xl7B1 ILE 376 HG23 0.05 0.04 -0.13 -0.04 0.93 0.84 1xl7B1 ILE 376 HD13 0.22 0.02 0.04 -0.04 0.88 1.12 1xl7B1 LEU 377 H 0.03 0.42 -0.15 -0.55 8.37 8.12 1xl7B1 LEU 377 HA -0.00 0.12 0.42 -0.75 4.35 4.13 1xl7B1 LEU 377 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 1xl7B1 LEU 377 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 1xl7B1 LEU 377 HG 0.03 0.07 -0.00 -0.04 1.64 1.69 1xl7B1 LEU 377 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1xl7B1 LEU 377 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 1xl7B1 ASN 378 H -0.01 0.42 -0.22 -0.55 8.53 8.16 1xl7B1 ASN 378 HA -0.02 0.03 0.51 -0.75 4.76 4.53 1xl7B1 ASN 378 HB2 -0.04 0.12 0.20 -0.04 2.88 3.12 1xl7B1 ASN 378 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.71 1xl7B1 ASN 378 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 1xl7B1 ASN 378 HD22 -0.03 -0.05 -0.03 -0.04 7.74 7.60 1xl7B1 ASP 379 H -0.03 0.49 -0.07 -0.55 8.40 8.24 1xl7B1 ASP 379 HA -0.04 0.00 0.42 -0.75 4.63 4.27 1xl7B1 ASP 379 HB2 -0.01 0.14 0.19 -0.04 2.71 2.98 1xl7B1 ASP 379 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 1xl7B1 VAL 380 H -0.03 0.55 -0.18 -0.55 8.24 8.02 1xl7B1 VAL 380 HA -0.10 -0.00 0.36 -0.75 4.13 3.64 1xl7B1 VAL 380 HB -0.04 0.09 0.19 -0.04 2.12 2.32 1xl7B1 VAL 380 HG13 -0.06 0.05 -0.11 -0.04 0.97 0.81 1xl7B1 VAL 380 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.85 1xl7B1 SER 381 H -0.03 0.53 -0.12 -0.55 8.46 8.29 1xl7B1 SER 381 HA -0.03 0.01 0.40 -0.75 4.49 4.11 1xl7B1 SER 381 HB2 -0.02 0.07 0.15 -0.04 3.95 4.11 1xl7B1 SER 381 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.86 1xl7B1 GLN 382 H -0.03 0.55 -0.20 -0.55 8.47 8.25 1xl7B1 GLN 382 HA -0.02 -0.01 0.44 -0.75 4.36 4.02 1xl7B1 GLN 382 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 1xl7B1 GLN 382 HB3 -0.03 0.12 0.15 -0.04 2.02 2.21 1xl7B1 GLN 382 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.24 1xl7B1 GLN 382 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 1xl7B1 GLN 382 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.85 1xl7B1 GLN 382 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.64 1xl7B1 ALA 383 H -0.06 0.67 -0.12 -0.55 8.40 8.35 1xl7B1 ALA 383 HA -0.06 -0.05 0.35 -0.75 4.34 3.83 1xl7B1 ALA 383 HB3 -0.14 0.05 -0.02 -0.04 1.41 1.26 1xl7B1 LYS 384 H -0.06 0.67 -0.14 -0.55 8.42 8.34 1xl7B1 LYS 384 HA -0.03 0.03 0.42 -0.75 4.32 3.99 1xl7B1 LYS 384 HB2 -0.05 0.06 0.09 -0.04 1.87 1.92 1xl7B1 LYS 384 HB3 -0.03 0.08 0.11 -0.04 1.79 1.92 1xl7B1 LYS 384 HG2 0.00 0.00 -0.09 -0.04 1.46 1.34 1xl7B1 LYS 384 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.39 1xl7B1 LYS 384 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.62 1xl7B1 LYS 384 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1xl7B1 LYS 384 HE2 -0.01 -0.18 -0.01 -0.04 2.99 2.75 1xl7B1 LYS 384 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xl7B1 ALA 385 H -0.02 0.54 -0.15 -0.55 8.40 8.23 1xl7B1 ALA 385 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1xl7B1 ALA 385 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1xl7B1 GLN 386 H -0.01 0.62 -0.06 -0.55 8.47 8.47 1xl7B1 GLN 386 HA -0.02 -0.01 0.47 -0.75 4.36 4.05 1xl7B1 GLN 386 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.13 1xl7B1 GLN 386 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.05 1xl7B1 GLN 386 HG2 -0.02 -0.14 0.02 -0.04 2.40 2.22 1xl7B1 GLN 386 HG3 -0.01 0.26 0.21 -0.04 2.39 2.82 1xl7B1 GLN 386 HE21 0.02 0.30 -0.26 -0.04 6.97 6.99 1xl7B1 GLN 386 HE22 -0.03 0.23 0.01 -0.04 7.69 7.86 1xl7B1 HIS 387 H 0.08 0.45 -0.19 -0.55 8.41 8.20 1xl7B1 HIS 387 HA -0.01 0.05 0.47 -0.75 4.63 4.38 1xl7B1 HIS 387 HB2 -0.06 0.04 0.11 -0.04 3.26 3.31 1xl7B1 HIS 387 HB3 -0.04 0.04 0.17 -0.04 3.20 3.32 1xl7B1 HIS 387 HD2 -0.01 -0.02 -0.19 -0.04 6.97 6.70 1xl7B1 HIS 387 HE1 0.01 0.14 -0.04 -0.04 7.75 7.82 1xl7B1 LEU 388 H 0.06 0.52 -0.06 -0.55 8.37 8.34 1xl7B1 LEU 388 HA -0.05 0.08 0.42 -0.75 4.35 4.05 1xl7B1 LEU 388 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 1xl7B1 LEU 388 HB3 0.01 -0.07 0.03 -0.04 1.64 1.56 1xl7B1 LEU 388 HG 0.08 0.21 0.15 -0.04 1.64 2.03 1xl7B1 LEU 388 HD13 0.02 -0.05 -0.03 -0.04 0.93 0.83 1xl7B1 LEU 388 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 1xl7B1 LYS 389 H -0.02 0.52 -0.15 -0.55 8.42 8.22 1xl7B1 LYS 389 HA -0.01 -0.00 0.43 -0.75 4.32 3.98 1xl7B1 LYS 389 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1xl7B1 LYS 389 HB3 -0.03 0.07 0.19 -0.04 1.79 1.98 1xl7B1 LYS 389 HG2 -0.04 0.03 -0.23 -0.04 1.46 1.19 1xl7B1 LYS 389 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1xl7B1 LYS 389 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 1xl7B1 LYS 389 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 1xl7B1 LYS 389 HE2 -0.03 0.04 0.01 -0.04 2.99 2.98 1xl7B1 LYS 389 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 1xl7B1 ALA 390 H -0.05 0.56 -0.05 -0.55 8.40 8.31 1xl7B1 ALA 390 HA -0.05 -0.03 0.41 -0.75 4.34 3.91 1xl7B1 ALA 390 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 1xl7B1 ALA 391 H -0.14 0.63 -0.14 -0.55 8.40 8.21 1xl7B1 ALA 391 HA 0.08 0.06 0.39 -0.75 4.34 4.12 1xl7B1 ALA 391 HB3 -0.20 0.01 0.09 -0.04 1.41 1.28 1xl7B1 SER 392 H 0.00 0.47 -0.26 -0.55 8.46 8.13 1xl7B1 SER 392 HA 0.03 0.01 0.46 -0.75 4.49 4.24 1xl7B1 SER 392 HB2 0.02 -0.13 0.13 -0.04 3.95 3.93 1xl7B1 SER 392 HB3 0.01 0.04 0.17 -0.04 3.93 4.11 1xl7B1 ASP 393 H 0.12 0.40 -0.51 -0.55 8.40 7.87 1xl7B1 ASP 393 HA 0.13 0.01 0.56 -0.75 4.63 4.57 1xl7B1 ASP 393 HB2 0.07 0.01 0.12 -0.04 2.71 2.88 1xl7B1 ASP 393 HB3 0.25 0.25 0.13 -0.04 2.70 3.28 1xl7B1 LEU 394 H 0.17 0.49 -0.36 -0.55 8.37 8.12 1xl7B1 LEU 394 HA -0.03 0.10 0.76 -0.75 4.35 4.43 1xl7B1 LEU 394 HB2 0.02 0.00 0.07 -0.04 1.64 1.70 1xl7B1 LEU 394 HB3 0.02 0.13 0.14 -0.04 1.64 1.89 1xl7B1 LEU 394 HG -0.11 -0.09 -0.32 -0.04 1.64 1.08 1xl7B1 LEU 394 HD13 -0.60 0.02 -0.01 -0.04 0.93 0.30 1xl7B1 LEU 394 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.68 1xl7B1 GLN 395 H -0.11 0.66 0.45 -0.55 8.47 8.92 1xl7B1 GLN 395 HA -0.00 0.16 0.99 -0.75 4.36 4.75 1xl7B1 GLN 395 HB2 0.02 0.04 -0.03 -0.04 2.15 2.14 1xl7B1 GLN 395 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1xl7B1 GLN 395 HG2 -0.00 -0.03 -0.37 -0.04 2.40 1.96 1xl7B1 GLN 395 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 1xl7B1 GLN 395 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1xl7B1 GLN 395 HE22 0.00 0.02 -0.08 -0.04 7.69 7.59 1xl7B1 ILE 396 H -0.00 0.19 0.16 -0.55 8.25 8.05 1xl7B1 ILE 396 HA -0.05 0.44 1.19 -0.75 4.18 5.01 1xl7B1 ILE 396 HB 0.06 -0.05 0.04 -0.04 1.89 1.89 1xl7B1 ILE 396 HG12 -0.01 -0.08 -0.45 -0.04 1.49 0.91 1xl7B1 ILE 396 HG13 0.08 -0.00 -0.29 -0.04 1.21 0.96 1xl7B1 ILE 396 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1xl7B1 ILE 396 HD13 -0.08 0.05 -0.17 -0.04 0.88 0.64 1xl7B1 ALA 397 H -0.06 0.80 0.35 -0.55 8.40 8.94 1xl7B1 ALA 397 HA -0.04 0.08 0.87 -0.75 4.34 4.50 1xl7B1 ALA 397 HB3 -0.05 -0.00 -0.14 -0.04 1.41 1.17 1xl7B1 ALA 398 H -0.06 0.17 0.18 -0.55 8.40 8.15 1xl7B1 ALA 398 HA -0.02 0.32 1.05 -0.75 4.34 4.93 1xl7B1 ALA 398 HB3 0.15 -0.02 0.01 -0.04 1.41 1.50 1xl7B1 SER 399 H 0.12 0.50 0.33 -0.55 8.46 8.86 1xl7B1 SER 399 HA 0.05 0.18 0.78 -0.75 4.49 4.75 1xl7B1 SER 399 HB2 0.20 0.01 -0.11 -0.04 3.95 4.01 1xl7B1 SER 399 HB3 0.26 -0.02 0.14 -0.04 3.93 4.27 1xl7B1 THR 400 H 0.26 0.23 0.23 -0.55 8.28 8.45 1xl7B1 THR 400 HA 0.24 0.25 1.17 -0.75 4.39 5.29 1xl7B1 THR 400 HB 0.13 -0.03 0.13 -0.04 4.32 4.50 1xl7B1 THR 400 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.99 1xl7B1 PHE 401 H 0.14 0.80 0.34 -0.55 8.34 9.07 1xl7B1 PHE 401 HA -0.52 0.10 0.84 -0.75 4.62 4.29 1xl7B1 PHE 401 HB2 -0.81 0.05 0.10 -0.04 3.15 2.45 1xl7B1 PHE 401 HB3 -0.26 -0.05 0.34 -0.04 3.06 3.05 1xl7B1 PHE 401 HD2 -0.93 0.05 0.07 -0.04 7.28 6.42 1xl7B1 PHE 401 HE2 -1.37 0.06 -0.03 -0.04 7.38 6.00 1xl7B1 PHE 401 HZ 0.03 0.07 -0.07 -0.04 7.32 7.31 1xl7B1 THR 402 H -0.38 0.25 0.12 -0.55 8.28 7.73 1xl7B1 THR 402 HA -0.28 0.17 0.61 -0.75 4.39 4.14 1xl7B1 THR 402 HB -0.16 0.02 0.12 -0.04 4.32 4.26 1xl7B1 THR 402 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 1xl7B1 SER 403 H -1.43 0.03 -0.22 -0.55 8.46 6.30 1xl7B1 SER 403 HA -0.34 0.05 0.40 -0.75 4.49 3.85 1xl7B1 SER 403 HB2 -1.70 0.02 0.02 -0.04 3.95 2.25 1xl7B1 SER 403 HB3 -0.15 0.04 0.01 -0.04 3.93 3.80 1xl7B1 PHE 404 H -0.81 0.23 -0.25 -0.55 8.34 6.95 1xl7B1 PHE 404 HA -0.22 0.07 0.22 -0.75 4.62 3.94 1xl7B1 PHE 404 HB2 -0.20 -0.10 0.04 -0.04 3.15 2.85 1xl7B1 PHE 404 HB3 -0.13 0.25 0.10 -0.04 3.06 3.24 1xl7B1 PHE 404 HD2 -0.22 0.08 -0.40 -0.04 7.28 6.71 1xl7B1 PHE 404 HE2 0.12 0.01 -0.12 -0.04 7.38 7.35 1xl7B1 PHE 404 HZ 0.38 0.15 -0.12 -0.04 7.32 7.68 1xl7B1 GLY 405 H -0.08 0.16 -0.01 -0.55 8.43 7.95 1xl7B1 GLY 405 HA2 -0.93 0.21 0.66 -0.51 4.01 3.44 1xl7B1 GLY 405 HA3 -0.23 -0.01 -0.00 -0.51 4.01 3.27 1xl7B1 LYS 406 H 0.04 0.48 0.22 -0.55 8.42 8.61 1xl7B1 LYS 406 HA 0.15 0.09 0.57 -0.75 4.32 4.38 1xl7B1 LYS 406 HB2 0.13 -0.01 0.08 -0.04 1.87 2.03 1xl7B1 LYS 406 HB3 0.30 0.03 0.11 -0.04 1.79 2.19 1xl7B1 LYS 406 HG2 0.13 0.07 -0.10 -0.04 1.46 1.52 1xl7B1 LYS 406 HG3 0.04 0.00 -0.01 -0.04 1.46 1.45 1xl7B1 LYS 406 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1xl7B1 LYS 406 HD3 0.36 0.03 -0.06 -0.04 1.68 1.97 1xl7B1 LYS 406 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1xl7B1 LYS 406 HE3 -0.11 0.04 -0.01 -0.04 2.99 2.87 1xl7B1 LYS 407 H -0.00 0.21 0.10 -0.55 8.42 8.17 1xl7B1 LYS 407 HA -0.03 0.06 0.40 -0.75 4.32 3.99 1xl7B1 LYS 407 HB2 -0.03 0.11 0.16 -0.04 1.87 2.07 1xl7B1 LYS 407 HB3 -0.03 0.03 0.22 -0.04 1.79 1.97 1xl7B1 LYS 407 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 1xl7B1 LYS 407 HG3 0.00 -0.09 0.12 -0.04 1.46 1.46 1xl7B1 LYS 407 HD2 -0.01 -0.05 0.09 -0.04 1.69 1.68 1xl7B1 LYS 407 HD3 -0.02 0.04 0.06 -0.04 1.68 1.72 1xl7B1 LYS 407 HE2 -0.02 0.04 0.03 -0.04 2.99 2.99 1xl7B1 LYS 407 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1xl7B1 LEU 408 H -0.07 0.19 -1.04 -0.55 8.37 6.91 1xl7B1 LEU 408 HA -0.09 0.18 0.85 -0.75 4.35 4.53 1xl7B1 LEU 408 HB2 -0.07 -0.01 -0.14 -0.04 1.64 1.38 1xl7B1 LEU 408 HB3 -0.12 0.10 0.00 -0.04 1.64 1.58 1xl7B1 LEU 408 HG -0.15 -0.03 0.06 -0.04 1.64 1.48 1xl7B1 LEU 408 HD13 -0.04 0.01 0.03 -0.04 0.93 0.89 1xl7B1 LEU 408 HD23 -0.40 0.01 -0.17 -0.04 0.89 0.29 1xl7B1 THR 409 H -0.15 0.30 0.22 -0.55 8.28 8.10 1xl7B1 THR 409 HA -0.32 0.17 0.52 -0.75 4.39 4.01 1xl7B1 THR 409 HB -0.32 0.03 0.06 -0.04 4.32 4.05 1xl7B1 THR 409 HG23 -0.67 0.05 0.01 -0.04 1.22 0.57 1xl7B1 LYS 410 H -0.09 0.28 -0.10 -0.55 8.42 7.95 1xl7B1 LYS 410 HA -0.06 0.05 0.46 -0.75 4.32 4.02 1xl7B1 LYS 410 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 1xl7B1 LYS 410 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.68 1xl7B1 LYS 410 HG2 -0.05 0.04 -0.09 -0.04 1.46 1.31 1xl7B1 LYS 410 HG3 -0.04 0.21 0.08 -0.04 1.46 1.67 1xl7B1 LYS 410 HD2 -0.06 -0.00 -0.05 -0.04 1.69 1.54 1xl7B1 LYS 410 HD3 -0.10 -0.05 -0.03 -0.04 1.68 1.45 1xl7B1 LYS 410 HE2 -0.05 0.02 -0.08 -0.04 2.99 2.85 1xl7B1 LYS 410 HE3 -0.06 -0.00 -0.06 -0.04 2.99 2.83 1xl7B1 GLU 411 H -0.10 0.32 -0.56 -0.55 8.60 7.72 1xl7B1 GLU 411 HA -0.06 0.02 0.36 -0.75 4.29 3.86 1xl7B1 GLU 411 HB2 -0.10 0.20 0.05 -0.04 2.09 2.19 1xl7B1 GLU 411 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.92 1xl7B1 GLU 411 HG2 -0.06 -0.06 0.02 -0.04 2.34 2.20 1xl7B1 GLU 411 HG3 -0.08 -0.13 0.00 -0.04 2.34 2.09 1xl7B1 GLU 412 H -0.11 0.22 -0.69 -0.55 8.60 7.47 1xl7B1 GLU 412 HA -0.09 0.15 0.68 -0.75 4.29 4.28 1xl7B1 GLU 412 HB2 -0.15 0.12 0.06 -0.04 2.09 2.07 1xl7B1 GLU 412 HB3 -0.13 -0.01 0.11 -0.04 1.99 1.93 1xl7B1 GLU 412 HG2 -0.13 -0.05 -0.09 -0.04 2.34 2.03 1xl7B1 GLU 412 HG3 -0.12 0.07 -0.01 -0.04 2.34 2.24 1xl7B1 ALA 413 H -0.07 0.57 -0.55 -0.55 8.40 7.80 1xl7B1 ALA 413 HA -0.04 0.03 0.29 -0.75 4.34 3.86 1xl7B1 ALA 413 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 1xl7B1 LEU 414 H -0.09 0.31 -0.14 -0.55 8.37 7.90 1xl7B1 LEU 414 HA -0.07 0.12 0.92 -0.75 4.35 4.56 1xl7B1 LEU 414 HB2 -0.14 0.10 0.04 -0.04 1.64 1.60 1xl7B1 LEU 414 HB3 -0.29 -0.05 -0.08 -0.04 1.64 1.19 1xl7B1 LEU 414 HG -0.29 0.20 -0.36 -0.04 1.64 1.14 1xl7B1 LEU 414 HD13 -0.41 -0.00 -0.04 -0.04 0.93 0.44 1xl7B1 LEU 414 HD23 -1.05 0.01 -0.07 -0.04 0.89 -0.26 1xl7B1 HIS 415 H 0.32 0.18 0.07 -0.55 8.41 8.44 1xl7B1 HIS 415 HA 0.13 0.11 0.38 -0.75 4.63 4.50 1xl7B1 HIS 415 HB2 0.15 0.12 0.12 -0.04 3.26 3.62 1xl7B1 HIS 415 HB3 0.20 -0.10 0.13 -0.04 3.20 3.40 1xl7B1 HIS 415 HD2 0.11 0.06 0.03 -0.04 6.97 7.12 1xl7B1 HIS 415 HE1 0.24 0.04 0.03 -0.04 7.75 8.02 1xl7B1 PRO 416 HA 0.20 0.14 0.42 -0.51 4.44 4.69 1xl7B1 PRO 416 HB2 0.23 0.04 -0.01 -0.04 2.28 2.50 1xl7B1 PRO 416 HB3 0.26 0.05 0.14 -0.04 2.02 2.42 1xl7B1 PRO 416 HG2 0.09 -0.03 0.11 -0.04 2.03 2.17 1xl7B1 PRO 416 HG3 0.12 0.02 0.11 -0.04 2.03 2.23 1xl7B1 PRO 416 HD2 -0.59 0.07 0.24 -0.04 3.68 3.36 1xl7B1 PRO 416 HD3 -0.05 0.23 0.22 -0.04 3.65 4.01 1xl7B1 ASP 417 H 0.69 0.13 -0.15 -0.55 8.40 8.52 1xl7B1 ASP 417 HA 0.17 0.11 0.42 -0.75 4.63 4.57 1xl7B1 ASP 417 HB2 0.38 0.01 0.09 -0.04 2.71 3.15 1xl7B1 ASP 417 HB3 0.21 -0.01 0.05 -0.04 2.70 2.91 1xl7B1 THR 418 H 0.25 0.09 -0.24 -0.55 8.28 7.83 1xl7B1 THR 418 HA -0.42 0.06 0.37 -0.75 4.39 3.65 1xl7B1 THR 418 HB 0.10 0.10 0.06 -0.04 4.32 4.54 1xl7B1 THR 418 HG23 -0.59 0.02 -0.04 -0.04 1.22 0.57 1xl7B1 PHE 419 H 0.25 0.47 -0.25 -0.55 8.34 8.26 1xl7B1 PHE 419 HA -0.11 0.04 0.30 -0.75 4.62 4.10 1xl7B1 PHE 419 HB2 0.29 0.05 -0.06 -0.04 3.15 3.40 1xl7B1 PHE 419 HB3 0.03 0.09 0.10 -0.04 3.06 3.24 1xl7B1 PHE 419 HD2 0.10 -0.02 -0.14 -0.04 7.28 7.18 1xl7B1 PHE 419 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 1xl7B1 PHE 419 HZ 0.33 0.27 0.05 -0.04 7.32 7.94 1xl7B1 ILE 420 H -0.03 0.47 -0.26 -0.55 8.25 7.89 1xl7B1 ILE 420 HA 0.07 0.05 0.38 -0.75 4.18 3.93 1xl7B1 ILE 420 HB -0.46 0.09 0.12 -0.04 1.89 1.60 1xl7B1 ILE 420 HG12 -0.62 -0.02 -0.03 -0.04 1.49 0.78 1xl7B1 ILE 420 HG13 -0.51 0.19 0.07 -0.04 1.21 0.92 1xl7B1 ILE 420 HG23 -0.66 -0.01 -0.16 -0.04 0.93 0.06 1xl7B1 ILE 420 HD13 -0.95 -0.04 -0.08 -0.04 0.88 -0.22 1xl7B1 GLN 421 H -0.25 0.47 -0.16 -0.55 8.47 7.98 1xl7B1 GLN 421 HA -0.20 0.04 0.38 -0.75 4.36 3.83 1xl7B1 GLN 421 HB2 -0.57 0.07 0.15 -0.04 2.15 1.76 1xl7B1 GLN 421 HB3 -0.33 -0.05 -0.04 -0.04 2.02 1.56 1xl7B1 GLN 421 HG2 -0.02 0.08 -0.00 -0.04 2.40 2.42 1xl7B1 GLN 421 HG3 -0.04 -0.04 -0.06 -0.04 2.39 2.21 1xl7B1 GLN 421 HE21 0.19 0.03 -0.10 -0.04 6.97 7.05 1xl7B1 GLN 421 HE22 0.34 -0.02 -0.09 -0.04 7.69 7.87 1xl7B1 LEU 422 H -0.40 0.62 -0.16 -0.55 8.37 7.88 1xl7B1 LEU 422 HA -0.10 0.01 0.49 -0.75 4.35 3.99 1xl7B1 LEU 422 HB2 -0.58 0.15 0.08 -0.04 1.64 1.25 1xl7B1 LEU 422 HB3 -0.51 -0.00 -0.04 -0.04 1.64 1.04 1xl7B1 LEU 422 HG -0.63 0.06 -0.02 -0.04 1.64 1.02 1xl7B1 LEU 422 HD13 -1.12 -0.01 -0.23 -0.04 0.93 -0.47 1xl7B1 LEU 422 HD23 -0.18 -0.00 -0.04 -0.04 0.89 0.62 1xl7B1 ALA 423 H -0.23 0.53 -0.18 -0.55 8.40 7.98 1xl7B1 ALA 423 HA 0.03 0.04 0.35 -0.75 4.34 4.00 1xl7B1 ALA 423 HB3 -0.17 0.05 0.03 -0.04 1.41 1.27 1xl7B1 LEU 424 H -0.22 0.42 -0.38 -0.55 8.37 7.65 1xl7B1 LEU 424 HA -0.38 0.06 0.46 -0.75 4.35 3.74 1xl7B1 LEU 424 HB2 -0.56 0.04 0.06 -0.04 1.64 1.14 1xl7B1 LEU 424 HB3 -0.27 0.13 0.12 -0.04 1.64 1.58 1xl7B1 LEU 424 HG -0.26 -0.02 -0.21 -0.04 1.64 1.11 1xl7B1 LEU 424 HD13 -0.85 -0.01 -0.01 -0.04 0.93 0.02 1xl7B1 LEU 424 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.42 1xl7B1 GLN 425 H -0.08 0.44 -0.17 -0.55 8.47 8.12 1xl7B1 GLN 425 HA 0.01 -0.00 0.41 -0.75 4.36 4.01 1xl7B1 GLN 425 HB2 0.07 0.19 0.21 -0.04 2.15 2.58 1xl7B1 GLN 425 HB3 0.04 -0.06 -0.05 -0.04 2.02 1.91 1xl7B1 GLN 425 HG2 -0.04 0.16 0.02 -0.04 2.40 2.50 1xl7B1 GLN 425 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 1xl7B1 GLN 425 HE21 -0.00 0.30 -0.01 -0.04 6.97 7.22 1xl7B1 GLN 425 HE22 -0.03 -0.01 -0.10 -0.04 7.69 7.51 1xl7B1 LEU 426 H 0.02 0.55 -0.21 -0.55 8.37 8.18 1xl7B1 LEU 426 HA -0.14 0.01 0.39 -0.75 4.35 3.86 1xl7B1 LEU 426 HB2 -0.34 0.02 0.07 -0.04 1.64 1.34 1xl7B1 LEU 426 HB3 -0.07 0.10 0.13 -0.04 1.64 1.76 1xl7B1 LEU 426 HG -0.15 -0.04 -0.18 -0.04 1.64 1.23 1xl7B1 LEU 426 HD13 -0.45 -0.01 0.04 -0.04 0.93 0.47 1xl7B1 LEU 426 HD23 -0.27 -0.00 -0.03 -0.04 0.89 0.54 1xl7B1 ALA 427 H -0.11 0.59 -0.11 -0.55 8.40 8.23 1xl7B1 ALA 427 HA -0.10 -0.02 0.41 -0.75 4.34 3.87 1xl7B1 ALA 427 HB3 -0.22 0.03 0.19 -0.04 1.41 1.37 1xl7B1 TYR 428 H 0.05 0.67 -0.13 -0.55 8.29 8.33 1xl7B1 TYR 428 HA -0.01 0.00 0.45 -0.75 4.56 4.25 1xl7B1 TYR 428 HB2 -0.06 0.02 0.09 -0.04 3.06 3.08 1xl7B1 TYR 428 HB3 0.03 0.04 0.14 -0.04 2.98 3.15 1xl7B1 TYR 428 HD2 0.09 0.08 -0.19 -0.04 7.15 7.10 1xl7B1 TYR 428 HE2 0.15 0.08 -0.20 -0.04 6.85 6.84 1xl7B1 TYR 429 H 0.24 0.61 -0.11 -0.55 8.29 8.48 1xl7B1 TYR 429 HA 0.11 0.10 0.28 -0.75 4.56 4.29 1xl7B1 TYR 429 HB2 0.01 0.02 0.05 -0.04 3.06 3.10 1xl7B1 TYR 429 HB3 -0.08 0.11 0.11 -0.04 2.98 3.08 1xl7B1 TYR 429 HD2 -0.05 0.01 -0.31 -0.04 7.15 6.77 1xl7B1 TYR 429 HE2 -0.06 0.02 -0.14 -0.04 6.85 6.63 1xl7B1 ARG 430 H 0.03 0.62 -0.20 -0.55 8.46 8.36 1xl7B1 ARG 430 HA -0.11 0.02 0.45 -0.75 4.34 3.94 1xl7B1 ARG 430 HB2 -0.07 0.12 0.15 -0.04 1.90 2.05 1xl7B1 ARG 430 HB3 -0.07 -0.09 -0.03 -0.04 1.80 1.57 1xl7B1 ARG 430 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.57 1xl7B1 ARG 430 HG3 0.01 0.09 0.04 -0.04 1.67 1.76 1xl7B1 ARG 430 HD2 -0.06 0.00 -0.13 -0.04 3.22 2.99 1xl7B1 ARG 430 HD3 -0.04 -0.08 -0.06 -0.04 3.22 3.01 1xl7B1 LEU 431 H -0.19 0.59 -0.07 -0.55 8.37 8.16 1xl7B1 LEU 431 HA -0.26 -0.01 0.45 -0.75 4.35 3.78 1xl7B1 LEU 431 HB2 -0.27 0.05 0.10 -0.04 1.64 1.48 1xl7B1 LEU 431 HB3 -0.52 0.02 0.14 -0.04 1.64 1.25 1xl7B1 LEU 431 HG -0.96 0.03 -0.18 -0.04 1.64 0.50 1xl7B1 LEU 431 HD13 -0.21 -0.02 0.01 -0.04 0.93 0.67 1xl7B1 LEU 431 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.49 1xl7B1 HIS 432 H -0.36 0.73 -0.02 -0.55 8.41 8.21 1xl7B1 HIS 432 HA -0.18 0.17 0.94 -0.75 4.63 4.81 1xl7B1 HIS 432 HB2 -0.74 0.11 0.02 -0.04 3.26 2.62 1xl7B1 HIS 432 HB3 -0.22 -0.07 0.10 -0.04 3.20 2.96 1xl7B1 HIS 432 HD2 -1.27 0.00 -0.00 -0.04 6.97 5.65 1xl7B1 HIS 432 HE1 0.02 0.37 -0.08 -0.04 7.75 8.01 1xl7B1 GLY 433 H -0.23 0.34 -0.27 -0.55 8.43 7.73 1xl7B1 GLY 433 HA2 -0.34 0.09 0.34 -0.51 4.01 3.59 1xl7B1 GLY 433 HA3 -0.16 -0.07 0.35 -0.51 4.01 3.63 1xl7B1 ARG 434 H -0.09 0.28 -0.16 -0.55 8.46 7.94 1xl7B1 ARG 434 HA -0.03 0.04 0.44 -0.75 4.34 4.04 1xl7B1 ARG 434 HB2 0.11 -0.04 0.11 -0.04 1.90 2.04 1xl7B1 ARG 434 HB3 0.04 0.10 -0.28 -0.04 1.80 1.61 1xl7B1 ARG 434 HG2 0.22 -0.01 -0.25 -0.04 1.67 1.60 1xl7B1 ARG 434 HG3 0.30 0.16 -0.45 -0.04 1.67 1.64 1xl7B1 ARG 434 HD2 0.17 -0.03 -0.06 -0.04 3.22 3.26 1xl7B1 ARG 434 HD3 0.12 -0.05 -0.04 -0.04 3.22 3.21 1xl7B1 PRO 435 HA 0.31 0.03 0.46 -0.51 4.44 4.72 1xl7B1 PRO 435 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 1xl7B1 PRO 435 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.96 1xl7B1 PRO 435 HG2 -0.01 0.10 0.07 -0.04 2.03 2.15 1xl7B1 PRO 435 HG3 0.21 0.01 0.02 -0.04 2.03 2.23 1xl7B1 PRO 435 HD2 0.13 0.13 0.19 -0.04 3.68 4.09 1xl7B1 PRO 435 HD3 0.20 0.11 0.16 -0.04 3.65 4.09 1xl7B1 GLY 436 H 0.06 0.12 0.10 -0.55 8.43 8.17 1xl7B1 GLY 436 HA2 -0.24 0.18 0.77 -0.51 4.01 4.21 1xl7B1 GLY 436 HA3 -1.00 0.03 0.24 -0.51 4.01 2.77 1xl7B1 CYS 437 H 0.04 0.23 0.11 -0.55 8.50 8.32 1xl7B1 CYS 437 HA 0.35 -0.01 0.44 -0.75 4.58 4.60 1xl7B1 CYS 437 HB2 -0.09 0.15 -0.11 -0.04 2.97 2.89 1xl7B1 CYS 437 HB3 -0.72 0.08 0.08 -0.04 2.97 2.37 1xl7B1 CYS 438 H 0.24 0.02 0.28 -0.55 8.50 8.49 1xl7B1 CYS 438 HA 0.14 0.28 1.13 -0.75 4.58 5.38 1xl7B1 CYS 438 HB2 0.01 0.15 -0.09 -0.04 2.97 3.00 1xl7B1 CYS 438 HB3 0.06 -0.23 0.10 -0.04 2.97 2.86 1xl7B1 TYR 439 H 0.00 0.90 0.39 -0.55 8.29 9.03 1xl7B1 TYR 439 HA -0.72 0.10 0.95 -0.75 4.56 4.14 1xl7B1 TYR 439 HB2 -1.73 -0.03 0.08 -0.04 3.06 1.34 1xl7B1 TYR 439 HB3 -0.29 0.09 0.37 -0.04 2.98 3.10 1xl7B1 TYR 439 HD2 -0.26 -0.02 -0.23 -0.04 7.15 6.59 1xl7B1 TYR 439 HE2 0.08 -0.03 -0.12 -0.04 6.85 6.74 1xl7B1 GLU 440 H -0.42 0.47 0.37 -0.55 8.60 8.47 1xl7B1 GLU 440 HA 0.09 0.34 1.03 -0.75 4.29 5.00 1xl7B1 GLU 440 HB2 0.06 -0.03 -0.05 -0.04 2.09 2.02 1xl7B1 GLU 440 HB3 -0.04 -0.08 0.09 -0.04 1.99 1.93 1xl7B1 GLU 440 HG2 0.05 0.24 -0.23 -0.04 2.34 2.36 1xl7B1 GLU 440 HG3 0.13 -0.04 -0.04 -0.04 2.34 2.35 1xl7B1 THR 441 H 0.15 0.45 0.34 -0.55 8.28 8.67 1xl7B1 THR 441 HA 0.01 0.08 0.59 -0.75 4.39 4.32 1xl7B1 THR 441 HB 0.10 -0.09 0.26 -0.04 4.32 4.55 1xl7B1 THR 441 HG23 0.10 -0.01 -0.05 -0.04 1.22 1.21 1xl7B1 ALA 442 H -0.06 0.50 0.35 -0.55 8.40 8.64 1xl7B1 ALA 442 HA 0.00 0.18 0.65 -0.75 4.34 4.42 1xl7B1 ALA 442 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.22 1xl7B1 THR 444 HA 0.14 0.10 0.22 -0.75 4.39 4.09 1xl7B1 THR 444 HB 0.32 -0.02 0.09 -0.04 4.32 4.67 1xl7B1 THR 444 HG23 0.06 0.01 -0.31 -0.04 1.22 0.94 1xl7B1 ARG 445 H -0.11 0.19 0.12 -0.55 8.46 8.10 1xl7B1 ARG 445 HA -0.01 0.20 0.47 -0.75 4.34 4.25 1xl7B1 ARG 445 HB2 -0.15 -0.06 0.10 -0.04 1.90 1.74 1xl7B1 ARG 445 HB3 -0.06 -0.11 0.19 -0.04 1.80 1.78 1xl7B1 ARG 445 HG2 -0.00 0.12 0.07 -0.04 1.67 1.81 1xl7B1 ARG 445 HG3 -0.02 0.10 0.01 -0.04 1.67 1.71 1xl7B1 ARG 445 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1xl7B1 ARG 445 HD3 -0.01 -0.09 0.01 -0.04 3.22 3.08 1xl7B1 TYR 446 H -0.23 0.10 -0.57 -0.55 8.29 7.04 1xl7B1 TYR 446 HA -0.25 0.10 0.50 -0.75 4.56 4.16 1xl7B1 TYR 446 HB2 -1.09 0.06 0.02 -0.04 3.06 2.00 1xl7B1 TYR 446 HB3 -0.76 -0.02 0.03 -0.04 2.98 2.19 1xl7B1 TYR 446 HD2 -0.29 0.21 0.02 -0.04 7.15 7.05 1xl7B1 TYR 446 HE2 -0.18 -0.05 -0.05 -0.04 6.85 6.53 1xl7B1 PHE 447 H -0.03 0.35 -0.17 -0.55 8.34 7.93 1xl7B1 PHE 447 HA 0.12 0.27 0.77 -0.75 4.62 5.02 1xl7B1 PHE 447 HB2 0.05 -0.01 0.02 -0.04 3.15 3.17 1xl7B1 PHE 447 HB3 0.09 0.04 -0.12 -0.04 3.06 3.02 1xl7B1 PHE 447 HD2 0.08 0.12 -0.17 -0.04 7.28 7.26 1xl7B1 PHE 447 HE2 0.07 -0.05 -0.17 -0.04 7.38 7.18 1xl7B1 PHE 447 HZ 0.03 0.08 -0.10 -0.04 7.32 7.29 1xl7B1 TYR 448 H 0.36 0.70 0.12 -0.55 8.29 8.92 1xl7B1 TYR 448 HA 0.12 -0.02 0.40 -0.75 4.56 4.30 1xl7B1 TYR 448 HB2 0.05 0.17 -0.01 -0.04 3.06 3.23 1xl7B1 TYR 448 HB3 0.03 0.02 0.07 -0.04 2.98 3.06 1xl7B1 TYR 448 HD2 -0.07 0.05 -0.11 -0.04 7.15 6.97 1xl7B1 TYR 448 HE2 -0.25 -0.05 -0.06 -0.04 6.85 6.45 1xl7B1 HIS 449 H -0.06 0.12 0.22 -0.55 8.41 8.14 1xl7B1 HIS 449 HA -0.17 0.04 0.29 -0.75 4.63 4.04 1xl7B1 HIS 449 HB2 -0.22 0.07 -0.22 -0.04 3.26 2.85 1xl7B1 HIS 449 HB3 -0.13 -0.03 0.16 -0.04 3.20 3.16 1xl7B1 HIS 449 HD2 -0.63 0.01 0.10 -0.04 6.97 6.40 1xl7B1 HIS 449 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1xl7B1 GLY 450 H 0.10 0.56 -0.42 -0.55 8.43 8.12 1xl7B1 GLY 450 HA2 0.03 -0.13 0.30 -0.51 4.01 3.70 1xl7B1 GLY 450 HA3 0.12 0.30 0.13 -0.51 4.01 4.04 1xl7B1 ARG 451 H -0.06 -0.02 0.08 -0.55 8.46 7.91 1xl7B1 ARG 451 HA 0.02 0.23 0.93 -0.75 4.34 4.77 1xl7B1 ARG 451 HB2 -0.05 -0.11 0.16 -0.04 1.90 1.85 1xl7B1 ARG 451 HB3 0.11 -0.00 0.02 -0.04 1.80 1.88 1xl7B1 ARG 451 HG2 0.08 0.01 -0.07 -0.04 1.67 1.65 1xl7B1 ARG 451 HG3 0.06 0.14 -0.27 -0.04 1.67 1.55 1xl7B1 ARG 451 HD2 0.14 0.06 -0.09 -0.04 3.22 3.30 1xl7B1 ARG 451 HD3 0.32 -0.09 -0.06 -0.04 3.22 3.35 1xl7B1 THR 452 H -0.26 0.10 0.19 -0.55 8.28 7.77 1xl7B1 THR 452 HA -0.05 0.46 1.17 -0.75 4.39 5.21 1xl7B1 THR 452 HB 0.01 -0.04 0.14 -0.04 4.32 4.38 1xl7B1 THR 452 HG23 0.10 -0.00 -0.31 -0.04 1.22 0.97 1xl7B1 GLU 453 H -0.09 0.65 0.38 -0.55 8.60 8.99 1xl7B1 GLU 453 HA -0.21 0.03 0.76 -0.75 4.29 4.12 1xl7B1 GLU 453 HB2 -0.06 0.11 -0.09 -0.04 2.09 2.01 1xl7B1 GLU 453 HB3 -0.06 0.04 -0.10 -0.04 1.99 1.82 1xl7B1 GLU 453 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1xl7B1 GLU 453 HG3 -0.13 0.19 -0.06 -0.04 2.34 2.30 1xl7B1 THR 454 H -0.20 -0.05 0.17 -0.55 8.28 7.64 1xl7B1 THR 454 HA -0.68 0.32 0.85 -0.75 4.39 4.12 1xl7B1 THR 454 HB -0.28 -0.20 0.13 -0.04 4.32 3.93 1xl7B1 THR 454 HG23 -0.69 0.01 -0.18 -0.04 1.22 0.32 1xl7B1 VAL 455 H -0.46 0.69 0.37 -0.55 8.24 8.29 1xl7B1 VAL 455 HA -0.19 0.07 0.87 -0.75 4.13 4.13 1xl7B1 VAL 455 HB -0.15 0.08 0.12 -0.04 2.12 2.13 1xl7B1 VAL 455 HG13 -0.23 -0.01 -0.21 -0.04 0.97 0.47 1xl7B1 VAL 455 HG23 -0.13 -0.00 -0.14 -0.04 0.95 0.64 1xl7B1 ARG 456 H -0.09 0.15 0.05 -0.55 8.46 8.02 1xl7B1 ARG 456 HA -0.03 0.43 0.92 -0.75 4.34 4.91 1xl7B1 ARG 456 HB2 0.12 -0.05 0.19 -0.04 1.90 2.11 1xl7B1 ARG 456 HB3 0.20 0.09 0.10 -0.04 1.80 2.14 1xl7B1 ARG 456 HG2 0.19 0.13 -0.04 -0.04 1.67 1.91 1xl7B1 ARG 456 HG3 -0.10 -0.13 -0.10 -0.04 1.67 1.30 1xl7B1 ARG 456 HD2 0.40 -0.07 -0.00 -0.04 3.22 3.51 1xl7B1 ARG 456 HD3 0.32 0.16 0.01 -0.04 3.22 3.67 1xl7B1 SER 457 H 0.02 0.38 0.05 -0.55 8.46 8.36 1xl7B1 SER 457 HA 0.17 0.04 0.30 -0.75 4.49 4.24 1xl7B1 SER 457 HB2 0.05 0.06 -0.03 -0.04 3.95 3.98 1xl7B1 SER 457 HB3 0.06 -0.01 0.01 -0.04 3.93 3.94 1xl7B1 CYS 458 H 0.14 0.08 -0.26 -0.55 8.50 7.91 1xl7B1 CYS 458 HA 0.06 0.09 0.60 -0.75 4.58 4.57 1xl7B1 CYS 458 HB2 0.18 0.15 0.09 -0.04 2.97 3.34 1xl7B1 CYS 458 HB3 0.34 0.00 0.17 -0.04 2.97 3.44 1xl7B1 THR 459 H 0.05 0.36 0.10 -0.55 8.28 8.24 1xl7B1 THR 459 HA 0.03 0.27 0.65 -0.75 4.39 4.58 1xl7B1 THR 459 HB 0.02 -0.13 0.14 -0.04 4.32 4.32 1xl7B1 THR 459 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 1xl7B1 VAL 460 H -0.02 0.22 0.17 -0.55 8.24 8.05 1xl7B1 VAL 460 HA -0.08 0.14 0.42 -0.75 4.13 3.86 1xl7B1 VAL 460 HB -0.03 -0.05 0.15 -0.04 2.12 2.15 1xl7B1 VAL 460 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1xl7B1 VAL 460 HG23 -0.09 0.05 0.07 -0.04 0.95 0.94 1xl7B1 GLU 461 H 0.00 0.08 -0.12 -0.55 8.60 8.02 1xl7B1 GLU 461 HA 0.02 0.09 0.36 -0.75 4.29 4.00 1xl7B1 GLU 461 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1xl7B1 GLU 461 HB3 0.02 0.07 -0.16 -0.04 1.99 1.89 1xl7B1 GLU 461 HG2 0.01 0.13 -0.06 -0.04 2.34 2.38 1xl7B1 GLU 461 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.28 1xl7B1 ALA 462 H 0.03 0.03 -0.27 -0.55 8.40 7.65 1xl7B1 ALA 462 HA 0.17 0.08 0.45 -0.75 4.34 4.29 1xl7B1 ALA 462 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 1xl7B1 VAL 463 H -0.03 0.51 -0.16 -0.55 8.24 8.01 1xl7B1 VAL 463 HA -0.22 0.07 0.39 -0.75 4.13 3.62 1xl7B1 VAL 463 HB -0.10 0.04 0.11 -0.04 2.12 2.12 1xl7B1 VAL 463 HG13 -0.14 0.00 -0.08 -0.04 0.97 0.72 1xl7B1 VAL 463 HG23 -0.11 0.06 -0.04 -0.04 0.95 0.82 1xl7B1 ARG 464 H -0.03 0.56 -0.09 -0.55 8.46 8.35 1xl7B1 ARG 464 HA -0.06 0.01 0.40 -0.75 4.34 3.93 1xl7B1 ARG 464 HB2 0.03 0.08 0.15 -0.04 1.90 2.11 1xl7B1 ARG 464 HB3 0.02 -0.05 -0.02 -0.04 1.80 1.71 1xl7B1 ARG 464 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 1xl7B1 ARG 464 HG3 -0.04 0.07 0.05 -0.04 1.67 1.72 1xl7B1 ARG 464 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 1xl7B1 ARG 464 HD3 -0.01 -0.03 -0.20 -0.04 3.22 2.93 1xl7B1 TRP 465 H 0.18 0.45 -0.26 -0.55 7.97 7.79 1xl7B1 TRP 465 HA -0.06 -0.03 0.48 -0.75 4.62 4.26 1xl7B1 TRP 465 HB2 -0.03 0.04 0.15 -0.04 3.23 3.35 1xl7B1 TRP 465 HB3 -0.08 0.10 0.19 -0.04 3.23 3.40 1xl7B1 TRP 465 HD1 -0.01 0.00 0.11 -0.04 7.22 7.27 1xl7B1 TRP 465 HE1 -0.00 0.01 -0.08 -0.04 10.20 10.09 1xl7B1 TRP 465 HE3 -0.11 0.03 0.02 -0.04 7.59 7.48 1xl7B1 TRP 465 HZ2 -0.03 0.03 -0.12 -0.04 7.44 7.28 1xl7B1 TRP 465 HZ3 -0.15 0.16 -0.07 -0.04 7.13 7.02 1xl7B1 TRP 465 HH2 -0.13 -0.01 -0.21 -0.04 7.19 6.80 1xl7B1 CYS 466 H -0.20 0.51 -0.11 -0.55 8.50 8.15 1xl7B1 CYS 466 HA -1.02 0.01 0.34 -0.75 4.58 3.16 1xl7B1 CYS 466 HB2 -0.67 0.04 0.16 -0.04 2.97 2.46 1xl7B1 CYS 466 HB3 -1.10 -0.02 -0.07 -0.04 2.97 1.74 1xl7B1 GLN 467 H -0.36 0.54 -0.23 -0.55 8.47 7.86 1xl7B1 GLN 467 HA -0.14 0.03 0.37 -0.75 4.36 3.86 1xl7B1 GLN 467 HB2 -0.11 0.06 0.10 -0.04 2.15 2.16 1xl7B1 GLN 467 HB3 -0.06 -0.12 -0.02 -0.04 2.02 1.78 1xl7B1 GLN 467 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.27 1xl7B1 GLN 467 HG3 -0.29 0.37 0.05 -0.04 2.39 2.48 1xl7B1 GLN 467 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.81 1xl7B1 GLN 467 HE22 0.08 0.04 -0.05 -0.04 7.69 7.73 1xl7B1 SER 468 H -0.17 0.44 -0.23 -0.55 8.46 7.95 1xl7B1 SER 468 HA -0.06 -0.11 0.25 -0.75 4.49 3.81 1xl7B1 SER 468 HB2 -0.00 -0.18 0.05 -0.04 3.95 3.78 1xl7B1 SER 468 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1xl7B1 GLN 470 HA -0.05 -0.12 0.27 -0.75 4.36 3.70 1xl7B1 GLN 470 HB2 0.02 0.03 0.03 -0.04 2.15 2.18 1xl7B1 GLN 470 HB3 -0.00 -0.12 0.14 -0.04 2.02 1.99 1xl7B1 GLN 470 HG2 -0.07 0.32 0.15 -0.04 2.40 2.76 1xl7B1 GLN 470 HG3 0.16 -0.06 -0.01 -0.04 2.39 2.44 1xl7B1 GLN 470 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.86 1xl7B1 GLN 470 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 1xl7B1 ASP 471 H -0.06 0.54 -1.41 -0.55 8.40 6.93 1xl7B1 ASP 471 HA -0.02 0.13 0.83 -0.75 4.63 4.81 1xl7B1 ASP 471 HB2 -0.03 0.27 -0.06 -0.04 2.71 2.85 1xl7B1 ASP 471 HB3 -0.03 -0.01 0.19 -0.04 2.70 2.82 1xl7B1 PRO 472 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1xl7B1 PRO 472 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 1xl7B1 PRO 472 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1xl7B1 PRO 472 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.95 1xl7B1 PRO 472 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1xl7B1 PRO 472 HD2 -0.01 0.05 0.28 -0.04 3.68 3.96 1xl7B1 PRO 472 HD3 -0.02 0.32 0.22 -0.04 3.65 4.13 1xl7B1 SER 473 H -0.01 0.06 -0.51 -0.55 8.46 7.45 1xl7B1 SER 473 HA -0.00 0.16 0.80 -0.75 4.49 4.70 1xl7B1 SER 473 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 1xl7B1 SER 473 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 1xl7B1 ALA 474 H -0.01 0.48 -0.15 -0.55 8.40 8.17 1xl7B1 ALA 474 HA 0.00 -0.08 0.60 -0.75 4.34 4.10 1xl7B1 ALA 474 HB3 -0.01 0.06 0.16 -0.04 1.41 1.59 1xl7B1 SER 475 H 0.01 0.05 0.23 -0.55 8.46 8.20 1xl7B1 SER 475 HA 0.01 0.18 0.47 -0.75 4.49 4.40 1xl7B1 SER 475 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1xl7B1 SER 475 HB3 0.01 0.13 0.16 -0.04 3.93 4.18 1xl7B1 LEU 476 H 0.02 0.17 0.18 -0.55 8.37 8.18 1xl7B1 LEU 476 HA 0.04 0.21 0.43 -0.75 4.35 4.27 1xl7B1 LEU 476 HB2 0.02 -0.09 0.16 -0.04 1.64 1.68 1xl7B1 LEU 476 HB3 0.02 0.09 -0.02 -0.04 1.64 1.69 1xl7B1 LEU 476 HG 0.03 0.10 0.04 -0.04 1.64 1.76 1xl7B1 LEU 476 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1xl7B1 LEU 476 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1xl7B1 LEU 477 H 0.02 0.04 -0.12 -0.55 8.37 7.76 1xl7B1 LEU 477 HA 0.02 0.14 0.40 -0.75 4.35 4.16 1xl7B1 LEU 477 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 1xl7B1 LEU 477 HB3 0.01 -0.07 0.07 -0.04 1.64 1.61 1xl7B1 LEU 477 HG 0.01 0.02 -0.29 -0.04 1.64 1.34 1xl7B1 LEU 477 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1xl7B1 LEU 477 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1xl7B1 GLU 478 H 0.03 0.04 -0.30 -0.55 8.60 7.82 1xl7B1 GLU 478 HA 0.03 0.02 0.42 -0.75 4.29 4.01 1xl7B1 GLU 478 HB2 0.02 -0.11 0.13 -0.04 2.09 2.09 1xl7B1 GLU 478 HB3 0.03 0.19 0.10 -0.04 1.99 2.26 1xl7B1 GLU 478 HG2 0.04 0.06 -0.13 -0.04 2.34 2.28 1xl7B1 GLU 478 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 1xl7B1 ARG 479 H 0.06 0.46 -0.24 -0.55 8.46 8.19 1xl7B1 ARG 479 HA 0.18 0.03 0.44 -0.75 4.34 4.23 1xl7B1 ARG 479 HB2 0.09 0.04 0.14 -0.04 1.90 2.13 1xl7B1 ARG 479 HB3 0.18 0.03 -0.02 -0.04 1.80 1.95 1xl7B1 ARG 479 HG2 0.03 -0.02 0.03 -0.04 1.67 1.66 1xl7B1 ARG 479 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.57 1xl7B1 ARG 479 HD2 0.03 -0.13 -0.14 -0.04 3.22 2.94 1xl7B1 ARG 479 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 1xl7B1 GLN 480 H 0.07 0.49 -0.10 -0.55 8.47 8.39 1xl7B1 GLN 480 HA 0.06 0.09 0.44 -0.75 4.36 4.20 1xl7B1 GLN 480 HB2 0.03 0.06 0.11 -0.04 2.15 2.31 1xl7B1 GLN 480 HB3 0.02 -0.05 0.16 -0.04 2.02 2.10 1xl7B1 GLN 480 HG2 -0.02 -0.01 -0.21 -0.04 2.40 2.11 1xl7B1 GLN 480 HG3 -0.02 0.04 0.02 -0.04 2.39 2.39 1xl7B1 GLN 480 HE21 -0.02 -0.10 -0.02 -0.04 6.97 6.78 1xl7B1 GLN 480 HE22 -0.03 0.09 -0.05 -0.04 7.69 7.66 1xl7B1 GLN 481 H 0.04 0.49 -0.11 -0.55 8.47 8.34 1xl7B1 GLN 481 HA 0.00 -0.00 0.41 -0.75 4.36 4.02 1xl7B1 GLN 481 HB2 0.01 -0.02 0.12 -0.04 2.15 2.23 1xl7B1 GLN 481 HB3 0.03 0.07 0.16 -0.04 2.02 2.25 1xl7B1 GLN 481 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.26 1xl7B1 GLN 481 HG3 0.02 -0.01 -0.26 -0.04 2.39 2.10 1xl7B1 GLN 481 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1xl7B1 GLN 481 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1xl7B1 LYS 482 H 0.09 0.55 -0.20 -0.55 8.42 8.31 1xl7B1 LYS 482 HA 0.06 -0.06 0.33 -0.75 4.32 3.89 1xl7B1 LYS 482 HB2 0.25 0.21 0.15 -0.04 1.87 2.43 1xl7B1 LYS 482 HB3 0.21 -0.08 0.05 -0.04 1.79 1.93 1xl7B1 LYS 482 HG2 0.06 -0.12 -0.03 -0.04 1.46 1.33 1xl7B1 LYS 482 HG3 0.07 0.11 0.05 -0.04 1.46 1.65 1xl7B1 LYS 482 HD2 0.07 0.06 -0.06 -0.04 1.69 1.72 1xl7B1 LYS 482 HD3 0.07 -0.00 -0.19 -0.04 1.68 1.51 1xl7B1 LYS 482 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.86 1xl7B1 LYS 482 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1xl7B1 LEU 484 HA -0.03 -0.09 0.34 -0.75 4.35 3.82 1xl7B1 LEU 484 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 1xl7B1 LEU 484 HB3 -0.04 -0.11 0.00 -0.04 1.64 1.45 1xl7B1 LEU 484 HG -0.09 0.29 0.11 -0.04 1.64 1.91 1xl7B1 LEU 484 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.77 1xl7B1 LEU 484 HD23 -0.23 -0.02 0.05 -0.04 0.89 0.65 1xl7B1 GLU 485 H -0.01 0.66 -0.76 -0.55 8.60 7.95 1xl7B1 GLU 485 HA 0.02 -0.02 0.48 -0.75 4.29 4.01 1xl7B1 GLU 485 HB2 0.02 0.17 0.12 -0.04 2.09 2.36 1xl7B1 GLU 485 HB3 0.02 -0.13 0.00 -0.04 1.99 1.84 1xl7B1 GLU 485 HG2 0.01 -0.10 0.02 -0.04 2.34 2.23 1xl7B1 GLU 485 HG3 0.01 0.15 0.01 -0.04 2.34 2.47 1xl7B1 ALA 486 H -0.04 0.57 0.32 -0.55 8.40 8.70 1xl7B1 ALA 486 HA -0.01 -0.09 0.43 -0.75 4.34 3.92 1xl7B1 ALA 486 HB3 -0.14 0.07 -0.06 -0.04 1.41 1.24 1xl7B1 PHE 487 H 0.11 0.22 -0.23 -0.55 8.34 7.88 1xl7B1 PHE 487 HA -0.07 0.02 0.36 -0.75 4.62 4.17 1xl7B1 PHE 487 HB2 -0.11 0.13 0.17 -0.04 3.15 3.31 1xl7B1 PHE 487 HB3 -0.03 -0.00 -0.04 -0.04 3.06 2.94 1xl7B1 PHE 487 HD2 -0.15 -0.01 -0.01 -0.04 7.28 7.07 1xl7B1 PHE 487 HE2 -0.08 0.05 -0.12 -0.04 7.38 7.19 1xl7B1 PHE 487 HZ 0.29 0.01 -0.08 -0.04 7.32 7.50 1xl7B1 ALA 488 H 0.11 0.69 -0.09 -0.55 8.40 8.56 1xl7B1 ALA 488 HA 0.08 0.00 0.39 -0.75 4.34 4.06 1xl7B1 ALA 488 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 1xl7B1 LYS 489 H 0.04 0.47 -0.27 -0.55 8.42 8.10 1xl7B1 LYS 489 HA 0.02 -0.01 0.43 -0.75 4.32 4.00 1xl7B1 LYS 489 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 1xl7B1 LYS 489 HB3 0.02 0.11 0.19 -0.04 1.79 2.08 1xl7B1 LYS 489 HG2 0.02 -0.17 0.02 -0.04 1.46 1.29 1xl7B1 LYS 489 HG3 0.02 0.07 -0.25 -0.04 1.46 1.26 1xl7B1 LYS 489 HD2 0.02 0.01 0.09 -0.04 1.69 1.77 1xl7B1 LYS 489 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 1xl7B1 LYS 489 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 1xl7B1 LYS 489 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 1xl7B1 HIS 490 H 0.08 0.55 -0.16 -0.55 8.41 8.33 1xl7B1 HIS 490 HA -0.03 0.00 0.39 -0.75 4.63 4.23 1xl7B1 HIS 490 HB2 -0.12 0.06 0.12 -0.04 3.26 3.28 1xl7B1 HIS 490 HB3 -0.14 0.05 0.12 -0.04 3.20 3.18 1xl7B1 HIS 490 HD2 -0.07 0.02 -0.01 -0.04 6.97 6.87 1xl7B1 HIS 490 HE1 -0.04 -0.02 -0.12 -0.04 7.75 7.53 1xl7B1 ASN 491 H 0.09 0.59 -0.08 -0.55 8.53 8.58 1xl7B1 ASN 491 HA 0.02 -0.03 0.43 -0.75 4.76 4.43 1xl7B1 ASN 491 HB2 0.07 0.08 0.12 -0.04 2.88 3.11 1xl7B1 ASN 491 HB3 0.05 -0.05 0.01 -0.04 2.79 2.76 1xl7B1 ASN 491 HD21 0.28 -0.10 -0.02 -0.04 7.03 7.15 1xl7B1 ASN 491 HD22 0.14 0.00 -0.08 -0.04 7.74 7.76 1xl7B1 LYS 492 H 0.01 0.46 -0.27 -0.55 8.42 8.06 1xl7B1 LYS 492 HA -0.02 0.01 0.24 -0.75 4.32 3.80 1xl7B1 LYS 492 HB2 0.00 0.04 0.10 -0.04 1.87 1.98 1xl7B1 LYS 492 HB3 -0.00 0.14 0.15 -0.04 1.79 2.04 1xl7B1 LYS 492 HG2 -0.00 -0.07 0.11 -0.04 1.46 1.46 1xl7B1 LYS 492 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1xl7B1 LYS 492 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1xl7B1 LYS 492 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 1xl7B1 LYS 492 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1xl7B1 LYS 492 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 1xl7B1 LYS 495 HA 0.11 -0.08 0.32 -0.75 4.32 3.91 1xl7B1 LYS 495 HB2 -0.02 0.04 -0.14 -0.04 1.87 1.71 1xl7B1 LYS 495 HB3 -0.04 0.08 -0.77 -0.04 1.79 1.02 1xl7B1 LYS 495 HG2 -0.30 -0.03 -0.30 -0.04 1.46 0.80 1xl7B1 LYS 495 HG3 -0.26 -0.04 -0.06 -0.04 1.46 1.06 1xl7B1 LYS 495 HD2 -0.18 -0.03 -0.08 -0.04 1.69 1.36 1xl7B1 LYS 495 HD3 -0.07 -0.01 -0.08 -0.04 1.68 1.49 1xl7B1 LYS 495 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1xl7B1 LYS 495 HE3 -0.04 0.06 -0.14 -0.04 2.99 2.83 1xl7B1 ASP 496 H -0.00 0.84 1.12 -0.55 8.40 9.81 1xl7B1 ASP 496 HA 0.04 0.06 0.42 -0.75 4.63 4.39 1xl7B1 ASP 496 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 1xl7B1 ASP 496 HB3 0.06 -0.06 -0.11 -0.04 2.70 2.56 1xl7B1 CYS 497 H 0.04 0.28 -0.23 -0.55 8.50 8.03 1xl7B1 CYS 497 HA 0.06 -0.16 0.35 -0.75 4.58 4.08 1xl7B1 CYS 497 HB2 -0.02 0.10 -0.05 -0.04 2.97 2.97 1xl7B1 CYS 497 HB3 -0.03 0.02 -0.18 -0.04 2.97 2.74 1xl7B1 SER 498 H 0.14 0.21 -0.31 -0.55 8.46 7.96 1xl7B1 SER 498 HA 0.14 0.10 0.33 -0.75 4.49 4.31 1xl7B1 SER 498 HB2 0.21 -0.00 0.10 -0.04 3.95 4.22 1xl7B1 SER 498 HB3 0.14 -0.05 0.09 -0.04 3.93 4.08 1xl7B1 HIS 499 H 0.34 0.28 -0.54 -0.55 8.41 7.95 1xl7B1 HIS 499 HA 0.24 0.15 0.76 -0.75 4.63 5.03 1xl7B1 HIS 499 HB2 0.06 0.04 0.14 -0.04 3.26 3.46 1xl7B1 HIS 499 HB3 0.08 -0.07 0.18 -0.04 3.20 3.35 1xl7B1 HIS 499 HD2 -0.20 -0.03 0.01 -0.04 6.97 6.70 1xl7B1 HIS 499 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 1xl7B1 GLY 500 H 0.25 0.36 -0.55 -0.55 8.43 7.95 1xl7B1 GLY 500 HA2 0.06 -0.01 0.28 -0.51 4.01 3.83 1xl7B1 GLY 500 HA3 -0.07 0.11 0.41 -0.51 4.01 3.96 1xl7B1 LYS 501 H 0.14 0.66 -0.09 -0.55 8.42 8.57 1xl7B1 LYS 501 HA 0.11 0.17 0.84 -0.75 4.32 4.68 1xl7B1 LYS 501 HB2 0.09 -0.06 -0.07 -0.04 1.87 1.79 1xl7B1 LYS 501 HB3 0.09 -0.11 0.11 -0.04 1.79 1.84 1xl7B1 LYS 501 HG2 0.09 -0.03 -0.10 -0.04 1.46 1.38 1xl7B1 LYS 501 HG3 0.13 0.20 -0.24 -0.04 1.46 1.51 1xl7B1 LYS 501 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1xl7B1 LYS 501 HD3 0.05 -0.10 0.00 -0.04 1.68 1.60 1xl7B1 LYS 501 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.91 1xl7B1 LYS 501 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1xl7B1 GLY 502 H 0.09 0.11 -0.17 -0.55 8.43 7.92 1xl7B1 GLY 502 HA2 0.10 0.11 0.45 -0.51 4.01 4.15 1xl7B1 GLY 502 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 1xl7B1 PHE 503 H -0.16 0.10 0.21 -0.55 8.34 7.94 1xl7B1 PHE 503 HA 0.24 0.29 1.05 -0.75 4.62 5.44 1xl7B1 PHE 503 HB2 0.14 -0.06 0.11 -0.04 3.15 3.30 1xl7B1 PHE 503 HB3 0.14 0.09 -0.05 -0.04 3.06 3.20 1xl7B1 PHE 503 HD2 0.11 -0.04 -0.18 -0.04 7.28 7.12 1xl7B1 PHE 503 HE2 0.14 0.05 -0.10 -0.04 7.38 7.43 1xl7B1 PHE 503 HZ 0.19 0.11 -0.05 -0.04 7.32 7.53 1xl7B1 ASP 504 H -0.36 0.11 0.17 -0.55 8.40 7.77 1xl7B1 ASP 504 HA 0.10 0.12 0.44 -0.75 4.63 4.53 1xl7B1 ASP 504 HB2 -0.16 -0.09 0.21 -0.04 2.71 2.63 1xl7B1 ASP 504 HB3 0.06 0.10 -0.01 -0.04 2.70 2.81 1xl7B1 ARG 505 H 0.08 0.10 -0.08 -0.55 8.46 8.00 1xl7B1 ARG 505 HA 0.21 0.13 0.44 -0.75 4.34 4.37 1xl7B1 ARG 505 HB2 0.14 0.03 0.01 -0.04 1.90 2.04 1xl7B1 ARG 505 HB3 0.05 0.06 0.01 -0.04 1.80 1.88 1xl7B1 ARG 505 HG2 -0.14 -0.24 0.12 -0.04 1.67 1.37 1xl7B1 ARG 505 HG3 -0.28 0.25 0.13 -0.04 1.67 1.72 1xl7B1 ARG 505 HD2 -0.53 0.02 0.01 -0.04 3.22 2.68 1xl7B1 ARG 505 HD3 -0.15 -0.07 -0.06 -0.04 3.22 2.89 1xl7B1 HIS 506 H 0.42 0.04 -0.47 -0.55 8.41 7.86 1xl7B1 HIS 506 HA 0.38 0.10 0.36 -0.75 4.63 4.72 1xl7B1 HIS 506 HB2 0.28 0.11 0.06 -0.04 3.26 3.67 1xl7B1 HIS 506 HB3 0.29 0.10 0.13 -0.04 3.20 3.67 1xl7B1 HIS 506 HD2 0.10 -0.07 -0.00 -0.04 6.97 6.95 1xl7B1 HIS 506 HE1 -0.02 -0.12 -0.48 -0.04 7.75 7.10 1xl7B1 LEU 507 H 0.34 0.61 -0.05 -0.55 8.37 8.73 1xl7B1 LEU 507 HA 0.17 -0.01 0.37 -0.75 4.35 4.12 1xl7B1 LEU 507 HB2 0.37 0.11 0.07 -0.04 1.64 2.15 1xl7B1 LEU 507 HB3 0.28 -0.05 0.00 -0.04 1.64 1.83 1xl7B1 LEU 507 HG 0.32 0.22 0.04 -0.04 1.64 2.17 1xl7B1 LEU 507 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.77 1xl7B1 LEU 507 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.63 1xl7B1 LEU 508 H 0.33 0.40 -0.40 -0.55 8.37 8.15 1xl7B1 LEU 508 HA 0.12 0.01 0.42 -0.75 4.35 4.14 1xl7B1 LEU 508 HB2 0.28 0.01 0.09 -0.04 1.64 1.98 1xl7B1 LEU 508 HB3 0.32 0.15 0.16 -0.04 1.64 2.23 1xl7B1 LEU 508 HG 0.13 -0.01 -0.26 -0.04 1.64 1.46 1xl7B1 LEU 508 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.90 1xl7B1 LEU 508 HD23 0.44 0.01 -0.07 -0.04 0.89 1.22 1xl7B1 GLY 509 H 0.41 0.57 -0.15 -0.55 8.43 8.71 1xl7B1 GLY 509 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 1xl7B1 GLY 509 HA3 0.47 0.09 0.31 -0.51 4.01 4.37 1xl7B1 LEU 510 H 0.21 0.43 -0.25 -0.55 8.37 8.21 1xl7B1 LEU 510 HA 0.13 0.04 0.39 -0.75 4.35 4.15 1xl7B1 LEU 510 HB2 0.35 0.13 0.11 -0.04 1.64 2.19 1xl7B1 LEU 510 HB3 0.33 -0.10 0.01 -0.04 1.64 1.84 1xl7B1 LEU 510 HG 0.20 0.28 -0.01 -0.04 1.64 2.08 1xl7B1 LEU 510 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.95 1xl7B1 LEU 510 HD23 0.24 -0.02 -0.16 -0.04 0.89 0.90 1xl7B1 LEU 511 H -0.03 0.53 -0.12 -0.55 8.37 8.21 1xl7B1 LEU 511 HA -0.37 -0.04 0.43 -0.75 4.35 3.62 1xl7B1 LEU 511 HB2 -1.46 -0.04 0.12 -0.04 1.64 0.22 1xl7B1 LEU 511 HB3 -0.40 0.19 0.19 -0.04 1.64 1.59 1xl7B1 LEU 511 HG -0.40 0.01 -0.23 -0.04 1.64 0.99 1xl7B1 LEU 511 HD13 -0.79 -0.02 0.04 -0.04 0.93 0.11 1xl7B1 LEU 511 HD23 -0.45 0.00 -0.03 -0.04 0.89 0.37 1xl7B1 LEU 512 H -0.35 0.58 -0.21 -0.55 8.37 7.85 1xl7B1 LEU 512 HA -0.37 0.01 0.45 -0.75 4.35 3.69 1xl7B1 LEU 512 HB2 -1.64 0.11 0.11 -0.04 1.64 0.19 1xl7B1 LEU 512 HB3 -1.46 -0.04 0.04 -0.04 1.64 0.13 1xl7B1 LEU 512 HG -0.43 0.28 0.03 -0.04 1.64 1.48 1xl7B1 LEU 512 HD13 -0.64 -0.02 -0.07 -0.04 0.93 0.16 1xl7B1 LEU 512 HD23 -0.32 -0.02 -0.06 -0.04 0.89 0.45 1xl7B1 ILE 513 H -0.17 0.47 -0.18 -0.55 8.25 7.82 1xl7B1 ILE 513 HA 0.19 0.04 0.41 -0.75 4.18 4.06 1xl7B1 ILE 513 HB 0.07 0.07 0.20 -0.04 1.89 2.19 1xl7B1 ILE 513 HG12 0.26 0.33 0.09 -0.04 1.49 2.13 1xl7B1 ILE 513 HG13 0.16 -0.01 -0.02 -0.04 1.21 1.30 1xl7B1 ILE 513 HG23 0.09 -0.01 -0.09 -0.04 0.93 0.88 1xl7B1 ILE 513 HD13 0.41 -0.02 -0.08 -0.04 0.88 1.14 1xl7B1 ALA 514 H -0.03 0.53 -0.13 -0.55 8.40 8.22 1xl7B1 ALA 514 HA 0.01 -0.04 0.35 -0.75 4.34 3.91 1xl7B1 ALA 514 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1xl7B1 LYS 515 H -0.11 0.50 -0.15 -0.55 8.42 8.11 1xl7B1 LYS 515 HA -0.05 0.11 0.44 -0.75 4.32 4.07 1xl7B1 LYS 515 HB2 -0.13 0.06 0.14 -0.04 1.87 1.90 1xl7B1 LYS 515 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.65 1xl7B1 LYS 515 HG2 -0.10 -0.02 -0.01 -0.04 1.46 1.29 1xl7B1 LYS 515 HG3 -0.17 0.18 0.05 -0.04 1.46 1.47 1xl7B1 LYS 515 HD2 -0.17 0.00 -0.06 -0.04 1.69 1.42 1xl7B1 LYS 515 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.50 1xl7B1 LYS 515 HE2 -0.12 -0.04 -0.03 -0.04 2.99 2.76 1xl7B1 LYS 515 HE3 -0.21 -0.03 -0.05 -0.04 2.99 2.66 1xl7B1 GLU 516 H -0.00 0.62 -0.15 -0.55 8.60 8.52 1xl7B1 GLU 516 HA 0.05 0.02 0.45 -0.75 4.29 4.06 1xl7B1 GLU 516 HB2 0.16 0.09 0.13 -0.04 2.09 2.42 1xl7B1 GLU 516 HB3 0.14 -0.08 0.11 -0.04 1.99 2.12 1xl7B1 GLU 516 HG2 0.14 -0.07 0.02 -0.04 2.34 2.39 1xl7B1 GLU 516 HG3 0.11 0.30 0.10 -0.04 2.34 2.81 1xl7B1 GLU 517 H 0.03 0.34 -0.52 -0.55 8.60 7.89 1xl7B1 GLU 517 HA 0.04 0.06 0.64 -0.75 4.29 4.28 1xl7B1 GLU 517 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 1xl7B1 GLU 517 HB3 0.02 -0.11 0.08 -0.04 1.99 1.95 1xl7B1 GLU 517 HG2 0.06 0.37 0.00 -0.04 2.34 2.73 1xl7B1 GLU 517 HG3 0.04 -0.13 -0.07 -0.04 2.34 2.13 1xl7B1 GLY 518 H 0.01 0.40 -0.27 -0.55 8.43 8.03 1xl7B1 GLY 518 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 1xl7B1 GLY 518 HA3 0.01 0.02 0.57 -0.51 4.01 4.10 1xl7B1 LEU 519 H 0.00 0.39 -0.03 -0.55 8.37 8.18 1xl7B1 LEU 519 HA 0.00 0.07 0.56 -0.75 4.35 4.24 1xl7B1 LEU 519 HB2 0.01 -0.00 0.01 -0.04 1.64 1.61 1xl7B1 LEU 519 HB3 0.02 -0.05 0.08 -0.04 1.64 1.64 1xl7B1 LEU 519 HG 0.01 0.01 -0.10 -0.04 1.64 1.53 1xl7B1 LEU 519 HD13 0.02 -0.04 0.00 -0.04 0.93 0.87 1xl7B1 LEU 519 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1xl7B1 PRO 520 HA -0.01 0.10 0.48 -0.51 4.44 4.50 1xl7B1 PRO 520 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 1xl7B1 PRO 520 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1xl7B1 PRO 520 HG2 0.02 -0.02 -0.07 -0.04 2.03 1.91 1xl7B1 PRO 520 HG3 0.01 0.00 0.03 -0.04 2.03 2.02 1xl7B1 PRO 520 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1xl7B1 PRO 520 HD3 0.00 0.17 0.15 -0.04 3.65 3.93 1xl7B1 VAL 521 H -0.03 0.09 0.08 -0.55 8.24 7.83 1xl7B1 VAL 521 HA -0.06 0.14 0.39 -0.75 4.13 3.85 1xl7B1 VAL 521 HB -0.03 -0.06 0.07 -0.04 2.12 2.06 1xl7B1 VAL 521 HG13 -0.08 0.04 -0.16 -0.04 0.97 0.74 1xl7B1 VAL 521 HG23 -0.09 0.02 0.02 -0.04 0.95 0.85 1xl7B1 PRO 522 HA 0.10 0.04 0.42 -0.51 4.44 4.49 1xl7B1 PRO 522 HB2 0.24 -0.09 0.06 -0.04 2.28 2.44 1xl7B1 PRO 522 HB3 0.31 -0.03 0.09 -0.04 2.02 2.34 1xl7B1 PRO 522 HG2 0.38 0.05 0.03 -0.04 2.03 2.44 1xl7B1 PRO 522 HG3 0.20 0.10 0.07 -0.04 2.03 2.36 1xl7B1 PRO 522 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 1xl7B1 PRO 522 HD3 0.01 0.32 0.23 -0.04 3.65 4.18 1xl7B1 GLU 523 H 0.03 0.15 0.16 -0.55 8.60 8.40 1xl7B1 GLU 523 HA -0.02 0.14 0.32 -0.75 4.29 3.98 1xl7B1 GLU 523 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1xl7B1 GLU 523 HB3 0.00 0.06 0.13 -0.04 1.99 2.14 1xl7B1 GLU 523 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1xl7B1 GLU 523 HG3 -0.05 0.01 -0.27 -0.04 2.34 1.99 1xl7B1 LEU 524 H -0.25 0.04 -0.44 -0.55 8.37 7.18 1xl7B1 LEU 524 HA -0.28 0.04 0.33 -0.75 4.35 3.69 1xl7B1 LEU 524 HB2 -0.78 -0.03 0.01 -0.04 1.64 0.80 1xl7B1 LEU 524 HB3 -1.22 0.02 -0.03 -0.04 1.64 0.38 1xl7B1 LEU 524 HG -0.46 -0.01 -0.02 -0.04 1.64 1.10 1xl7B1 LEU 524 HD13 -1.05 -0.00 -0.04 -0.04 0.93 -0.21 1xl7B1 LEU 524 HD23 -1.29 0.02 -0.34 -0.04 0.89 -0.76 1xl7B1 PHE 525 H -0.30 0.35 -0.28 -0.55 8.34 7.55 1xl7B1 PHE 525 HA -1.14 0.10 0.47 -0.75 4.62 3.29 1xl7B1 PHE 525 HB2 -0.33 0.11 -0.04 -0.04 3.15 2.85 1xl7B1 PHE 525 HB3 -0.53 0.03 -0.01 -0.04 3.06 2.52 1xl7B1 PHE 525 HD2 -0.79 0.07 -0.02 -0.04 7.28 6.50 1xl7B1 PHE 525 HE2 -0.14 -0.03 -0.11 -0.04 7.38 7.06 1xl7B1 PHE 525 HZ -0.11 0.08 0.03 -0.04 7.32 7.28 1xl7B1 GLU 526 H -0.07 0.17 -0.35 -0.55 8.60 7.80 1xl7B1 GLU 526 HA 0.01 0.17 0.58 -0.75 4.29 4.30 1xl7B1 GLU 526 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.02 1xl7B1 GLU 526 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 1xl7B1 GLU 526 HG2 -0.01 0.03 -0.15 -0.04 2.34 2.17 1xl7B1 GLU 526 HG3 -0.00 0.06 -0.17 -0.04 2.34 2.19 1xl7B1 ASP 527 H -0.04 0.26 -0.31 -0.55 8.40 7.76 1xl7B1 ASP 527 HA 0.02 0.04 0.41 -0.75 4.63 4.35 1xl7B1 ASP 527 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 1xl7B1 ASP 527 HB3 0.07 0.14 0.12 -0.04 2.70 3.00 1xl7B1 PRO 528 HA 0.05 0.14 0.41 -0.51 4.44 4.53 1xl7B1 PRO 528 HB2 0.04 -0.03 0.07 -0.04 2.28 2.31 1xl7B1 PRO 528 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1xl7B1 PRO 528 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1xl7B1 PRO 528 HG3 0.02 0.12 0.13 -0.04 2.03 2.26 1xl7B1 PRO 528 HD2 0.03 0.01 0.22 -0.04 3.68 3.89 1xl7B1 PRO 528 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1xl7B1 LEU 529 H 0.07 0.06 -0.33 -0.55 8.37 7.62 1xl7B1 LEU 529 HA 0.05 0.13 0.38 -0.75 4.35 4.15 1xl7B1 LEU 529 HB2 0.08 -0.04 -0.03 -0.04 1.64 1.62 1xl7B1 LEU 529 HB3 0.06 0.06 -0.04 -0.04 1.64 1.68 1xl7B1 LEU 529 HG 0.06 -0.08 -0.04 -0.04 1.64 1.54 1xl7B1 LEU 529 HD13 0.09 -0.02 -0.19 -0.04 0.93 0.77 1xl7B1 LEU 529 HD23 0.10 0.02 -0.14 -0.04 0.89 0.83 1xl7B1 PHE 530 H 0.23 0.46 -0.37 -0.55 8.34 8.11 1xl7B1 PHE 530 HA 0.23 0.01 0.37 -0.75 4.62 4.48 1xl7B1 PHE 530 HB2 -0.01 0.06 0.10 -0.04 3.15 3.26 1xl7B1 PHE 530 HB3 0.01 0.22 -0.01 -0.04 3.06 3.24 1xl7B1 PHE 530 HD2 -0.24 0.07 -0.23 -0.04 7.28 6.84 1xl7B1 PHE 530 HE2 -0.13 -0.04 -0.13 -0.04 7.38 7.04 1xl7B1 PHE 530 HZ 0.24 -0.03 -0.07 -0.04 7.32 7.42 1xl7B1 SER 531 H 0.14 0.25 -0.18 -0.55 8.46 8.13 1xl7B1 SER 531 HA -0.08 0.31 0.55 -0.75 4.49 4.52 1xl7B1 SER 531 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 1xl7B1 SER 531 HB3 0.12 0.00 -0.02 -0.04 3.93 3.98 1xl7B1 ARG 532 H -0.04 0.43 -0.04 -0.55 8.46 8.26 1xl7B1 ARG 532 HA -0.16 0.08 0.38 -0.75 4.34 3.89 1xl7B1 ARG 532 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 1xl7B1 ARG 532 HB3 -0.05 -0.04 0.05 -0.04 1.80 1.71 1xl7B1 ARG 532 HG2 -0.14 0.04 -0.03 -0.04 1.67 1.50 1xl7B1 ARG 532 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.64 1xl7B1 ARG 532 HD2 0.12 0.04 -0.01 -0.04 3.22 3.33 1xl7B1 ARG 532 HD3 0.11 0.04 0.06 -0.04 3.22 3.39 1xl7B1 SER 533 H -0.21 0.36 -0.42 -0.55 8.46 7.65 1xl7B1 SER 533 HA -1.14 0.11 0.51 -0.75 4.49 3.21 1xl7B1 SER 533 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 1xl7B1 SER 533 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.93 1xl7B1 GLY 534 H -0.44 0.50 -0.79 -0.55 8.43 7.15 1xl7B1 GLY 534 HA2 -0.79 0.13 -0.11 -0.51 4.01 2.74 1xl7B1 GLY 534 HA3 -1.76 0.10 0.68 -0.51 4.01 2.52 1xl7B1 GLY 535 H -0.50 0.28 -0.08 -0.55 8.43 7.58 1xl7B1 GLY 535 HA2 -0.21 -0.10 0.34 -0.51 4.01 3.53 1xl7B1 GLY 535 HA3 -0.87 0.10 0.26 -0.51 4.01 2.98 1xl7B1 GLY 536 H 0.20 0.06 0.13 -0.55 8.43 8.28 1xl7B1 GLY 536 HA2 0.18 -0.01 0.29 -0.51 4.01 3.96 1xl7B1 GLY 536 HA3 0.16 0.12 0.46 -0.51 4.01 4.25 1xl7B1 GLY 537 H 0.12 0.00 -0.08 -0.55 8.43 7.92 1xl7B1 GLY 537 HA2 0.17 -0.03 0.28 -0.51 4.01 3.92 1xl7B1 GLY 537 HA3 0.06 0.12 0.50 -0.51 4.01 4.18 1xl7B1 ASN 538 H -0.15 0.55 -0.17 -0.55 8.53 8.21 1xl7B1 ASN 538 HA -0.01 0.23 0.85 -0.75 4.76 5.08 1xl7B1 ASN 538 HB2 -0.19 0.12 -0.10 -0.04 2.88 2.66 1xl7B1 ASN 538 HB3 -0.11 -0.06 0.11 -0.04 2.79 2.68 1xl7B1 ASN 538 HD21 0.02 -0.10 -0.12 -0.04 7.03 6.80 1xl7B1 ASN 538 HD22 -0.02 0.54 -0.05 -0.04 7.74 8.16 1xl7B1 PHE 539 H 0.21 0.06 -0.17 -0.55 8.34 7.89 1xl7B1 PHE 539 HA -0.02 0.07 0.51 -0.75 4.62 4.42 1xl7B1 PHE 539 HB2 0.08 0.01 0.04 -0.04 3.15 3.23 1xl7B1 PHE 539 HB3 0.08 0.11 -0.02 -0.04 3.06 3.19 1xl7B1 PHE 539 HD2 0.09 -0.02 -0.30 -0.04 7.28 7.01 1xl7B1 PHE 539 HE2 0.12 -0.04 -0.09 -0.04 7.38 7.33 1xl7B1 PHE 539 HZ 0.01 -0.11 -0.16 -0.04 7.32 7.02 1xl7B1 VAL 540 H 0.05 0.21 0.23 -0.55 8.24 8.18 1xl7B1 VAL 540 HA 0.08 0.09 0.47 -0.75 4.13 4.01 1xl7B1 VAL 540 HB 0.09 0.04 0.16 -0.04 2.12 2.38 1xl7B1 VAL 540 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1xl7B1 VAL 540 HG23 -0.19 0.01 -0.02 -0.04 0.95 0.71 1xl7B1 LEU 541 H 0.14 0.25 -0.16 -0.55 8.37 8.06 1xl7B1 LEU 541 HA 0.12 0.19 0.87 -0.75 4.35 4.78 1xl7B1 LEU 541 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1xl7B1 LEU 541 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.53 1xl7B1 LEU 541 HG -0.21 -0.02 -0.34 -0.04 1.64 1.03 1xl7B1 LEU 541 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.59 1xl7B1 LEU 541 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 1xl7B1 SER 542 H 0.08 0.63 0.23 -0.55 8.46 8.85 1xl7B1 SER 542 HA 0.08 0.03 0.95 -0.75 4.49 4.79 1xl7B1 SER 542 HB2 0.09 0.06 0.06 -0.04 3.95 4.12 1xl7B1 SER 542 HB3 0.13 0.05 0.29 -0.04 3.93 4.37 1xl7B1 THR 543 H 0.19 0.62 0.37 -0.55 8.28 8.92 1xl7B1 THR 543 HA -0.35 0.29 1.20 -0.75 4.39 4.77 1xl7B1 THR 543 HB 0.21 0.04 0.19 -0.04 4.32 4.72 1xl7B1 THR 543 HG23 0.03 -0.03 -0.28 -0.04 1.22 0.90 1xl7B1 SER 544 H 0.08 0.43 0.39 -0.55 8.46 8.81 1xl7B1 SER 544 HA 0.08 -0.05 0.64 -0.75 4.49 4.41 1xl7B1 SER 544 HB2 0.25 0.12 -0.11 -0.04 3.95 4.17 1xl7B1 SER 544 HB3 0.24 0.01 -0.08 -0.04 3.93 4.06 1xl7B1 LEU 545 H -0.09 0.16 0.25 -0.55 8.37 8.15 1xl7B1 LEU 545 HA -1.04 0.16 0.81 -0.75 4.35 3.52 1xl7B1 LEU 545 HB2 0.03 -0.01 0.17 -0.04 1.64 1.79 1xl7B1 LEU 545 HB3 -0.03 0.05 0.24 -0.04 1.64 1.85 1xl7B1 LEU 545 HG -0.14 -0.11 -0.06 -0.04 1.64 1.28 1xl7B1 LEU 545 HD13 -0.16 0.08 0.15 -0.04 0.93 0.96 1xl7B1 LEU 545 HD23 0.06 -0.01 0.03 -0.04 0.89 0.94 1xl7B1 VAL 546 H -0.24 0.84 0.53 -0.55 8.24 8.82 1xl7B1 VAL 546 HA -0.13 0.18 0.82 -0.75 4.13 4.25 1xl7B1 VAL 546 HB -0.02 0.03 0.08 -0.04 2.12 2.17 1xl7B1 VAL 546 HG13 -0.11 -0.03 0.04 -0.04 0.97 0.84 1xl7B1 VAL 546 HG23 -0.08 -0.03 0.03 -0.04 0.95 0.82 1xl7B1 GLY 547 H -0.18 0.02 0.01 -0.55 8.43 7.73 1xl7B1 GLY 547 HA2 -0.10 0.05 0.28 -0.51 4.01 3.73 1xl7B1 GLY 547 HA3 -0.06 0.26 0.99 -0.51 4.01 4.69 1xl7B1 TYR 548 H 0.13 0.23 0.15 -0.55 8.29 8.25 1xl7B1 TYR 548 HA 0.09 0.32 1.01 -0.75 4.56 5.22 1xl7B1 TYR 548 HB2 -0.02 0.03 0.13 -0.04 3.06 3.16 1xl7B1 TYR 548 HB3 0.02 0.02 0.27 -0.04 2.98 3.24 1xl7B1 TYR 548 HD2 0.04 0.03 -0.01 -0.04 7.15 7.17 1xl7B1 TYR 548 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 1xl7B1 LEU 549 H -0.07 0.17 -0.06 -0.55 8.37 7.86 1xl7B1 LEU 549 HA -0.22 0.26 0.97 -0.75 4.35 4.61 1xl7B1 LEU 549 HB2 -0.18 0.08 0.06 -0.04 1.64 1.56 1xl7B1 LEU 549 HB3 -0.65 0.05 0.16 -0.04 1.64 1.15 1xl7B1 LEU 549 HG -0.09 -0.24 -0.19 -0.04 1.64 1.08 1xl7B1 LEU 549 HD13 -0.10 0.03 -0.09 -0.04 0.93 0.74 1xl7B1 LEU 549 HD23 -0.45 0.06 -0.07 -0.04 0.89 0.39 1xl7B1 ARG 550 H -0.07 0.10 -0.28 -0.55 8.46 7.66 1xl7B1 ARG 550 HA -0.17 -0.02 0.15 -0.75 4.34 3.54 1xl7B1 ARG 550 HB2 0.01 0.24 -0.06 -0.04 1.90 2.05 1xl7B1 ARG 550 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.87 1xl7B1 ARG 550 HG2 0.07 -0.05 -0.08 -0.04 1.67 1.57 1xl7B1 ARG 550 HG3 0.03 -0.01 -0.30 -0.04 1.67 1.36 1xl7B1 ARG 550 HD2 0.03 0.00 -0.05 -0.04 3.22 3.17 1xl7B1 ARG 550 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.10 1xl7B1 VAL 551 H -0.38 -0.02 -0.49 -0.55 8.24 6.80 1xl7B1 VAL 551 HA -0.19 0.23 0.93 -0.75 4.13 4.35 1xl7B1 VAL 551 HB -0.12 -0.05 -0.02 -0.04 2.12 1.89 1xl7B1 VAL 551 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 1xl7B1 VAL 551 HG23 -0.03 0.07 -0.16 -0.04 0.95 0.78 1xl7B1 GLN 552 H -0.02 0.28 0.11 -0.55 8.47 8.29 1xl7B1 GLN 552 HA 0.12 0.12 0.88 -0.75 4.36 4.73 1xl7B1 GLN 552 HB2 0.42 -0.07 -0.20 -0.04 2.15 2.26 1xl7B1 GLN 552 HB3 0.40 0.01 -0.03 -0.04 2.02 2.36 1xl7B1 GLN 552 HG2 0.35 -0.05 -0.26 -0.04 2.40 2.40 1xl7B1 GLN 552 HG3 0.26 0.14 -0.30 -0.04 2.39 2.45 1xl7B1 GLN 552 HE21 0.10 -0.16 -0.24 -0.04 6.97 6.63 1xl7B1 GLN 552 HE22 0.11 0.53 0.03 -0.04 7.69 8.32 1xl7B1 GLY 553 H 0.05 0.13 0.15 -0.55 8.43 8.21 1xl7B1 GLY 553 HA2 0.14 0.46 1.10 -0.51 4.01 5.20 1xl7B1 GLY 553 HA3 -0.07 0.00 0.29 -0.51 4.01 3.72 1xl7B1 VAL 554 H 0.01 0.53 0.35 -0.55 8.24 8.58 1xl7B1 VAL 554 HA -0.81 0.07 0.54 -0.75 4.13 3.18 1xl7B1 VAL 554 HB -0.01 0.03 0.01 -0.04 2.12 2.11 1xl7B1 VAL 554 HG13 -0.35 -0.00 -0.39 -0.04 0.97 0.19 1xl7B1 VAL 554 HG23 0.04 0.00 -0.31 -0.04 0.95 0.64 1xl7B1 VAL 555 H -0.29 0.23 0.17 -0.55 8.24 7.80 1xl7B1 VAL 555 HA 0.02 0.27 0.68 -0.75 4.13 4.34 1xl7B1 VAL 555 HB 0.10 0.15 0.04 -0.04 2.12 2.37 1xl7B1 VAL 555 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 1xl7B1 VAL 555 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1xl7B1 VAL 556 H 0.05 0.27 0.06 -0.55 8.24 8.07 1xl7B1 VAL 556 HA -0.22 -0.03 0.45 -0.75 4.13 3.58 1xl7B1 VAL 556 HB -0.63 -0.06 0.02 -0.04 2.12 1.42 1xl7B1 VAL 556 HG13 -0.06 -0.01 -0.03 -0.04 0.97 0.83 1xl7B1 VAL 556 HG23 0.26 0.06 -0.10 -0.04 0.95 1.13 1xl7B1 PRO 557 HA 0.08 0.11 0.02 -0.51 4.44 4.13 1xl7B1 PRO 557 HB2 0.14 0.11 -0.29 -0.04 2.28 2.20 1xl7B1 PRO 557 HB3 0.03 -0.02 -0.51 -0.04 2.02 1.48 1xl7B1 PRO 557 HG2 -0.49 -0.07 -0.07 -0.04 2.03 1.36 1xl7B1 PRO 557 HG3 -0.16 0.03 -0.25 -0.04 2.03 1.60 1xl7B1 PRO 557 HD2 -1.31 0.07 -0.04 -0.04 3.68 2.36 1xl7B1 PRO 557 HD3 -0.56 0.01 -0.00 -0.04 3.65 3.06 1xl7B1 VAL 559 HA 0.13 -0.03 0.29 -0.75 4.13 3.77 1xl7B1 VAL 559 HB 0.08 -0.16 -0.03 -0.04 2.12 1.96 1xl7B1 VAL 559 HG13 0.06 0.04 -0.04 -0.04 0.97 0.98 1xl7B1 VAL 559 HG23 0.07 0.01 -0.27 -0.04 0.95 0.72 1xl7B1 HIS 560 H 0.17 0.08 0.07 -0.55 8.41 8.19 1xl7B1 HIS 560 HA 0.11 0.10 0.32 -0.75 4.63 4.41 1xl7B1 HIS 560 HB2 -0.10 0.00 0.12 -0.04 3.26 3.25 1xl7B1 HIS 560 HB3 -0.02 -0.06 0.11 -0.04 3.20 3.18 1xl7B1 HIS 560 HD2 -0.45 0.03 0.01 -0.04 6.97 6.51 1xl7B1 HIS 560 HE1 -0.04 0.07 -0.07 -0.04 7.75 7.66 1xl7B1 ASN 561 H 0.06 0.05 -0.20 -0.55 8.53 7.89 1xl7B1 ASN 561 HA -0.19 0.15 0.77 -0.75 4.76 4.73 1xl7B1 ASN 561 HB2 -0.09 -0.02 0.17 -0.04 2.88 2.90 1xl7B1 ASN 561 HB3 -0.04 -0.08 0.06 -0.04 2.79 2.69 1xl7B1 ASN 561 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1xl7B1 ASN 561 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 1xl7B1 GLY 562 H 0.05 0.53 -0.59 -0.55 8.43 7.88 1xl7B1 GLY 562 HA2 -0.01 0.16 1.02 -0.51 4.01 4.67 1xl7B1 GLY 562 HA3 0.06 0.09 0.36 -0.51 4.01 4.00 1xl7B1 TYR 563 H 0.19 0.75 0.39 -0.55 8.29 9.08 1xl7B1 TYR 563 HA -0.01 0.31 1.15 -0.75 4.56 5.25 1xl7B1 TYR 563 HB2 0.07 -0.03 0.12 -0.04 3.06 3.18 1xl7B1 TYR 563 HB3 0.06 0.01 0.07 -0.04 2.98 3.07 1xl7B1 TYR 563 HD2 0.12 0.10 -0.03 -0.04 7.15 7.30 1xl7B1 TYR 563 HE2 0.06 -0.10 -0.31 -0.04 6.85 6.46 1xl7B1 GLY 564 H 0.12 0.53 0.45 -0.55 8.43 8.98 1xl7B1 GLY 564 HA2 -0.01 0.27 1.01 -0.51 4.01 4.77 1xl7B1 GLY 564 HA3 0.18 0.14 0.35 -0.51 4.01 4.17 1xl7B1 PHE 565 H -0.68 0.77 0.35 -0.55 8.34 8.23 1xl7B1 PHE 565 HA -0.27 0.21 1.12 -0.75 4.62 4.93 1xl7B1 PHE 565 HB2 -0.16 -0.01 -0.11 -0.04 3.15 2.82 1xl7B1 PHE 565 HB3 -0.18 -0.06 0.09 -0.04 3.06 2.86 1xl7B1 PHE 565 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.03 1xl7B1 PHE 565 HE2 -0.13 -0.04 -0.14 -0.04 7.38 7.03 1xl7B1 PHE 565 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.16 1xl7B1 PHE 566 H -0.48 0.78 0.49 -0.55 8.34 8.58 1xl7B1 PHE 566 HA -0.08 0.15 1.14 -0.75 4.62 5.08 1xl7B1 PHE 566 HB2 -0.14 0.09 0.24 -0.04 3.15 3.29 1xl7B1 PHE 566 HB3 -0.14 -0.02 0.21 -0.04 3.06 3.08 1xl7B1 PHE 566 HD2 -0.09 0.03 0.03 -0.04 7.28 7.21 1xl7B1 PHE 566 HE2 0.01 0.09 -0.12 -0.04 7.38 7.32 1xl7B1 PHE 566 HZ 0.04 0.10 -0.07 -0.04 7.32 7.35 1xl7B1 TYR 567 H -0.37 0.42 0.49 -0.55 8.29 8.28 1xl7B1 TYR 567 HA 0.02 0.22 0.95 -0.75 4.56 4.99 1xl7B1 TYR 567 HB2 0.02 0.03 0.13 -0.04 3.06 3.20 1xl7B1 TYR 567 HB3 -0.03 0.04 -0.08 -0.04 2.98 2.87 1xl7B1 TYR 567 HD2 0.04 -0.00 -0.30 -0.04 7.15 6.85 1xl7B1 TYR 567 HE2 0.08 -0.03 -0.06 -0.04 6.85 6.80 1xl7B1 HIS 568 H 0.01 0.54 0.45 -0.55 8.41 8.86 1xl7B1 HIS 568 HA -0.08 0.06 0.94 -0.75 4.63 4.79 1xl7B1 HIS 568 HB2 -0.05 0.00 -0.05 -0.04 3.26 3.12 1xl7B1 HIS 568 HB3 -0.03 0.12 -0.12 -0.04 3.20 3.13 1xl7B1 HIS 568 HD2 0.04 -0.00 -0.39 -0.04 6.97 6.57 1xl7B1 HIS 568 HE1 0.05 0.06 -0.29 -0.04 7.75 7.53 1xl7B1 ILE 569 H -0.06 0.67 0.43 -0.55 8.25 8.73 1xl7B1 ILE 569 HA 0.25 0.21 1.27 -0.75 4.18 5.16 1xl7B1 ILE 569 HB -0.15 -0.00 0.16 -0.04 1.89 1.86 1xl7B1 ILE 569 HG12 0.17 0.08 -0.10 -0.04 1.49 1.61 1xl7B1 ILE 569 HG13 0.08 -0.07 -0.25 -0.04 1.21 0.93 1xl7B1 ILE 569 HG23 0.42 -0.01 -0.02 -0.04 0.93 1.28 1xl7B1 ILE 569 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 1xl7B1 ARG 570 H 0.15 0.69 0.44 -0.55 8.46 9.18 1xl7B1 ARG 570 HA 0.15 0.23 0.92 -0.75 4.34 4.88 1xl7B1 ARG 570 HB2 0.03 0.05 0.04 -0.04 1.90 1.98 1xl7B1 ARG 570 HB3 0.06 -0.09 0.12 -0.04 1.80 1.85 1xl7B1 ARG 570 HG2 0.19 0.04 -0.17 -0.04 1.67 1.69 1xl7B1 ARG 570 HG3 0.15 0.01 -0.30 -0.04 1.67 1.49 1xl7B1 ARG 570 HD2 0.08 0.01 -0.14 -0.04 3.22 3.12 1xl7B1 ARG 570 HD3 0.09 0.00 -0.07 -0.04 3.22 3.20 1xl7B1 ASP 571 H 0.05 0.24 0.18 -0.55 8.40 8.31 1xl7B1 ASP 571 HA 0.02 -0.07 0.50 -0.75 4.63 4.33 1xl7B1 ASP 571 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1xl7B1 ASP 571 HB3 0.01 0.06 0.16 -0.04 2.70 2.89 1xl7B1 ASP 572 H -0.03 0.10 -0.15 -0.55 8.40 7.76 1xl7B1 ASP 572 HA -0.09 0.13 0.84 -0.75 4.63 4.75 1xl7B1 ASP 572 HB2 -0.07 0.11 0.10 -0.04 2.71 2.81 1xl7B1 ASP 572 HB3 -0.04 -0.02 -0.07 -0.04 2.70 2.52 1xl7B1 ARG 573 H -0.14 0.18 -0.29 -0.55 8.46 7.66 1xl7B1 ARG 573 HA -0.36 0.41 0.29 -0.75 4.34 3.93 1xl7B1 ARG 573 HB2 -0.10 0.07 -0.10 -0.04 1.90 1.72 1xl7B1 ARG 573 HB3 -0.13 0.20 -0.23 -0.04 1.80 1.60 1xl7B1 ARG 573 HG2 -0.03 -0.21 -0.31 -0.04 1.67 1.08 1xl7B1 ARG 573 HG3 -0.01 -0.04 -0.37 -0.04 1.67 1.21 1xl7B1 ARG 573 HD2 0.03 -0.01 -0.18 -0.04 3.22 3.02 1xl7B1 ARG 573 HD3 0.01 0.04 -0.22 -0.04 3.22 3.01 1xl7B1 PHE 574 H -0.06 0.53 0.36 -0.55 8.34 8.61 1xl7B1 PHE 574 HA -0.03 0.13 1.06 -0.75 4.62 5.03 1xl7B1 PHE 574 HB2 -0.05 -0.03 0.19 -0.04 3.15 3.22 1xl7B1 PHE 574 HB3 0.02 0.05 0.04 -0.04 3.06 3.14 1xl7B1 PHE 574 HD2 -0.41 0.01 0.07 -0.04 7.28 6.91 1xl7B1 PHE 574 HE2 -0.06 -0.04 -0.11 -0.04 7.38 7.12 1xl7B1 PHE 574 HZ -0.11 -0.02 -0.16 -0.04 7.32 6.99 1xl7B1 VAL 575 H -0.03 0.59 0.37 -0.55 8.24 8.61 1xl7B1 VAL 575 HA 0.15 0.19 1.12 -0.75 4.13 4.83 1xl7B1 VAL 575 HB -0.99 -0.07 0.09 -0.04 2.12 1.11 1xl7B1 VAL 575 HG13 0.25 0.03 -0.17 -0.04 0.97 1.04 1xl7B1 VAL 575 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.66 1xl7B1 VAL 576 H 0.24 0.64 0.41 -0.55 8.24 8.97 1xl7B1 VAL 576 HA 0.03 0.31 1.33 -0.75 4.13 5.05 1xl7B1 VAL 576 HB -0.43 0.08 0.08 -0.04 2.12 1.80 1xl7B1 VAL 576 HG13 0.40 -0.02 -0.24 -0.04 0.97 1.07 1xl7B1 VAL 576 HG23 0.21 0.00 -0.07 -0.04 0.95 1.06 1xl7B1 ALA 577 H -0.30 0.80 0.45 -0.55 8.40 8.81 1xl7B1 ALA 577 HA -0.19 0.11 0.95 -0.75 4.34 4.46 1xl7B1 ALA 577 HB3 -0.39 0.01 -0.04 -0.04 1.41 0.94 1xl7B1 CYS 578 H -0.16 0.66 0.42 -0.55 8.50 8.87 1xl7B1 CYS 578 HA -0.12 0.40 1.26 -0.75 4.58 5.38 1xl7B1 CYS 578 HB2 -0.05 -0.05 0.02 -0.04 2.97 2.85 1xl7B1 CYS 578 HB3 -0.03 -0.07 0.20 -0.04 2.97 3.02 1xl7B1 SER 579 H 0.04 0.65 0.53 -0.55 8.46 9.14 1xl7B1 SER 579 HA -0.07 0.34 1.26 -0.75 4.49 5.27 1xl7B1 SER 579 HB2 -0.21 0.00 0.11 -0.04 3.95 3.81 1xl7B1 SER 579 HB3 -0.05 -0.04 -0.04 -0.04 3.93 3.75 1xl7B1 SER 580 H -0.19 0.54 0.47 -0.55 8.46 8.73 1xl7B1 SER 580 HA -0.29 0.30 0.68 -0.75 4.49 4.43 1xl7B1 SER 580 HB2 -0.23 0.12 0.04 -0.04 3.95 3.84 1xl7B1 SER 580 HB3 0.00 0.04 -0.12 -0.04 3.93 3.81 1xl7B1 TRP 581 H -0.03 0.33 0.23 -0.55 7.97 7.96 1xl7B1 TRP 581 HA -0.01 0.23 0.96 -0.75 4.62 5.05 1xl7B1 TRP 581 HB2 -0.16 0.14 0.25 -0.04 3.23 3.42 1xl7B1 TRP 581 HB3 0.02 -0.14 0.07 -0.04 3.23 3.14 1xl7B1 TRP 581 HD1 -0.04 0.26 0.10 -0.04 7.22 7.50 1xl7B1 TRP 581 HE1 0.05 0.16 -0.29 -0.04 10.20 10.08 1xl7B1 TRP 581 HE3 0.02 0.06 -0.22 -0.04 7.59 7.40 1xl7B1 TRP 581 HZ2 0.04 0.10 -0.10 -0.04 7.44 7.44 1xl7B1 TRP 581 HZ3 0.00 0.12 -0.10 -0.04 7.13 7.10 1xl7B1 TRP 581 HH2 0.02 0.01 -0.14 -0.04 7.19 7.03 1xl7B1 ARG 582 H 0.22 0.88 0.37 -0.55 8.46 9.38 1xl7B1 ARG 582 HA 0.06 0.09 0.38 -0.75 4.34 4.12 1xl7B1 ARG 582 HB2 0.11 -0.02 0.15 -0.04 1.90 2.11 1xl7B1 ARG 582 HB3 0.06 -0.07 0.03 -0.04 1.80 1.77 1xl7B1 ARG 582 HG2 0.05 -0.10 -0.02 -0.04 1.67 1.56 1xl7B1 ARG 582 HG3 0.08 0.14 -0.14 -0.04 1.67 1.70 1xl7B1 ARG 582 HD2 0.07 0.09 0.03 -0.04 3.22 3.37 1xl7B1 ARG 582 HD3 0.04 -0.13 -0.01 -0.04 3.22 3.09 1xl7B1 SER 583 H 0.18 0.12 -0.12 -0.55 8.46 8.09 1xl7B1 SER 583 HA 0.07 0.02 0.30 -0.75 4.49 4.13 1xl7B1 SER 583 HB2 0.10 -0.05 0.11 -0.04 3.95 4.08 1xl7B1 SER 583 HB3 0.07 -0.02 0.10 -0.04 3.93 4.04 1xl7B1 CYS 584 H 0.03 0.50 -0.79 -0.55 8.50 7.69 1xl7B1 CYS 584 HA -0.07 0.08 0.88 -0.75 4.58 4.71 1xl7B1 CYS 584 HB2 -0.85 -0.01 -0.02 -0.04 2.97 2.05 1xl7B1 CYS 584 HB3 -0.19 0.19 0.26 -0.04 2.97 3.18 1xl7B1 PRO 585 HA 0.01 0.13 0.42 -0.51 4.44 4.48 1xl7B1 PRO 585 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1xl7B1 PRO 585 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1xl7B1 PRO 585 HG2 0.02 -0.04 0.08 -0.04 2.03 2.05 1xl7B1 PRO 585 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1xl7B1 PRO 585 HD2 0.00 -0.01 0.21 -0.04 3.68 3.85 1xl7B1 PRO 585 HD3 0.03 0.43 0.19 -0.04 3.65 4.26 1xl7B1 GLU 586 H -0.03 0.01 -0.17 -0.55 8.60 7.87 1xl7B1 GLU 586 HA 0.04 0.02 0.36 -0.75 4.29 3.95 1xl7B1 GLU 586 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.06 1xl7B1 GLU 586 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.92 1xl7B1 GLU 586 HG2 -0.18 0.06 -0.34 -0.04 2.34 1.83 1xl7B1 GLU 586 HG3 0.07 0.00 -0.00 -0.04 2.34 2.37 1xl7B1 THR 587 H -0.10 0.09 -0.18 -0.55 8.28 7.54 1xl7B1 THR 587 HA 0.10 0.08 0.52 -0.75 4.39 4.33 1xl7B1 THR 587 HB -0.84 -0.09 -0.05 -0.04 4.32 3.30 1xl7B1 THR 587 HG23 -0.52 -0.00 -0.19 -0.04 1.22 0.46 1xl7B1 ASP 588 H 0.45 0.18 -0.01 -0.55 8.40 8.47 1xl7B1 ASP 588 HA 0.08 0.12 0.56 -0.75 4.63 4.64 1xl7B1 ASP 588 HB2 0.07 0.29 -0.26 -0.04 2.71 2.76 1xl7B1 ASP 588 HB3 0.07 -0.09 0.13 -0.04 2.70 2.77 1xl7B1 ALA 589 H 0.12 0.26 -0.04 -0.55 8.40 8.19 1xl7B1 ALA 589 HA 0.20 0.12 0.27 -0.75 4.34 4.17 1xl7B1 ALA 589 HB3 0.05 0.03 -0.16 -0.04 1.41 1.28 1xl7B1 GLU 590 H 0.01 0.11 -0.22 -0.55 8.60 7.96 1xl7B1 GLU 590 HA -0.07 0.05 0.36 -0.75 4.29 3.88 1xl7B1 GLU 590 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 1xl7B1 GLU 590 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.94 1xl7B1 GLU 590 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.26 1xl7B1 GLU 590 HG3 -0.07 0.01 -0.04 -0.04 2.34 2.20 1xl7B1 LYS 591 H -0.01 0.14 -0.29 -0.55 8.42 7.71 1xl7B1 LYS 591 HA -0.09 0.02 0.44 -0.75 4.32 3.94 1xl7B1 LYS 591 HB2 -0.02 0.15 0.11 -0.04 1.87 2.08 1xl7B1 LYS 591 HB3 -0.08 0.05 -0.00 -0.04 1.79 1.72 1xl7B1 LYS 591 HG2 -0.04 -0.03 0.00 -0.04 1.46 1.35 1xl7B1 LYS 591 HG3 -0.02 -0.13 -0.00 -0.04 1.46 1.27 1xl7B1 LYS 591 HD2 -0.01 0.10 0.00 -0.04 1.69 1.74 1xl7B1 LYS 591 HD3 -0.05 0.04 0.00 -0.04 1.68 1.63 1xl7B1 LYS 591 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 1xl7B1 LYS 591 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 1xl7B1 LEU 592 H -0.07 0.42 -0.08 -0.55 8.37 8.10 1xl7B1 LEU 592 HA -0.21 0.08 0.37 -0.75 4.35 3.83 1xl7B1 LEU 592 HB2 -0.47 -0.01 0.04 -0.04 1.64 1.17 1xl7B1 LEU 592 HB3 -0.23 0.02 0.08 -0.04 1.64 1.47 1xl7B1 LEU 592 HG -0.32 -0.00 -0.15 -0.04 1.64 1.12 1xl7B1 LEU 592 HD13 -0.26 0.01 -0.07 -0.04 0.93 0.57 1xl7B1 LEU 592 HD23 -0.87 -0.00 -0.05 -0.04 0.89 -0.08 1xl7B1 VAL 593 H -0.12 0.44 -0.20 -0.55 8.24 7.81 1xl7B1 VAL 593 HA -0.12 0.01 0.33 -0.75 4.13 3.60 1xl7B1 VAL 593 HB -0.21 0.08 0.07 -0.04 2.12 2.02 1xl7B1 VAL 593 HG13 -0.60 -0.04 -0.24 -0.04 0.97 0.05 1xl7B1 VAL 593 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.84 1xl7B1 GLN 594 H -0.23 0.40 -0.28 -0.55 8.47 7.81 1xl7B1 GLN 594 HA -0.37 -0.06 0.27 -0.75 4.36 3.44 1xl7B1 GLN 594 HB2 -0.16 0.21 0.20 -0.04 2.15 2.35 1xl7B1 GLN 594 HB3 -0.22 -0.09 0.12 -0.04 2.02 1.79 1xl7B1 GLN 594 HG2 -0.16 -0.10 0.03 -0.04 2.40 2.13 1xl7B1 GLN 594 HG3 -0.17 0.21 0.08 -0.04 2.39 2.46 1xl7B1 GLN 594 HE21 -0.04 -0.05 -0.05 -0.04 6.97 6.78 1xl7B1 GLN 594 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.52 1xl7B1 ILE 596 HA -0.35 -0.04 0.31 -0.75 4.18 3.35 1xl7B1 ILE 596 HB -0.39 0.08 0.06 -0.04 1.89 1.60 1xl7B1 ILE 596 HG12 -1.37 -0.08 -0.13 -0.04 1.49 -0.12 1xl7B1 ILE 596 HG13 -0.52 0.04 -0.34 -0.04 1.21 0.35 1xl7B1 ILE 596 HG23 -0.09 0.03 -0.10 -0.04 0.93 0.74 1xl7B1 ILE 596 HD13 -0.41 0.02 -0.09 -0.04 0.88 0.37 1xl7B1 PHE 597 H -0.10 0.64 -0.85 -0.55 8.34 7.47 1xl7B1 PHE 597 HA -0.35 -0.03 0.48 -0.75 4.62 3.96 1xl7B1 PHE 597 HB2 -0.12 0.22 0.17 -0.04 3.15 3.36 1xl7B1 PHE 597 HB3 0.16 -0.11 0.03 -0.04 3.06 3.10 1xl7B1 PHE 597 HD2 -0.02 -0.04 -0.10 -0.04 7.28 7.08 1xl7B1 PHE 597 HE2 0.22 -0.02 -0.14 -0.04 7.38 7.40 1xl7B1 PHE 597 HZ 0.20 -0.08 -0.44 -0.04 7.32 6.96 1xl7B1 HIS 598 H -0.01 0.55 0.30 -0.55 8.41 8.70 1xl7B1 HIS 598 HA 0.17 -0.00 0.47 -0.75 4.63 4.52 1xl7B1 HIS 598 HB2 -0.00 0.10 0.01 -0.04 3.26 3.32 1xl7B1 HIS 598 HB3 0.05 -0.02 -0.04 -0.04 3.20 3.15 1xl7B1 HIS 598 HD2 0.12 -0.04 -0.02 -0.04 6.97 6.99 1xl7B1 HIS 598 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 1xl7B1 ALA 599 H -0.04 0.14 -0.39 -0.55 8.40 7.56 1xl7B1 ALA 599 HA 0.05 0.02 0.36 -0.75 4.34 4.01 1xl7B1 ALA 599 HB3 -0.14 0.04 0.10 -0.04 1.41 1.36 1xl7B1 PHE 600 H -0.17 0.59 -0.13 -0.55 8.34 8.07 1xl7B1 PHE 600 HA 0.10 -0.01 0.31 -0.75 4.62 4.28 1xl7B1 PHE 600 HB2 -0.48 0.14 0.19 -0.04 3.15 2.96 1xl7B1 PHE 600 HB3 -0.09 -0.08 -0.03 -0.04 3.06 2.82 1xl7B1 PHE 600 HD2 -0.92 -0.03 -0.01 -0.04 7.28 6.28 1xl7B1 PHE 600 HE2 -0.09 -0.06 -0.08 -0.04 7.38 7.12 1xl7B1 PHE 600 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.10 1xl7B1 HIS 601 H 0.44 0.36 -0.24 -0.55 8.41 8.42 1xl7B1 HIS 601 HA 0.44 -0.01 0.41 -0.75 4.63 4.71 1xl7B1 HIS 601 HB2 0.36 -0.06 0.10 -0.04 3.26 3.63 1xl7B1 HIS 601 HB3 0.25 0.13 0.15 -0.04 3.20 3.69 1xl7B1 HIS 601 HD2 0.11 0.02 -0.09 -0.04 6.97 6.96 1xl7B1 HIS 601 HE1 0.12 -0.03 -0.03 -0.04 7.75 7.76 1xl7B1 ASP 602 H 0.21 0.50 -0.14 -0.55 8.40 8.43 1xl7B1 ASP 602 HA -0.06 -0.07 0.21 -0.75 4.63 3.96 1xl7B1 ASP 602 HB2 0.10 0.17 0.13 -0.04 2.71 3.07 1xl7B1 ASP 602 HB3 0.06 -0.05 0.08 -0.04 2.70 2.74 1xl7B1 ILE 604 HA 0.07 -0.10 0.33 -0.75 4.18 3.72 1xl7B1 ILE 604 HB 0.23 0.06 0.15 -0.04 1.89 2.29 1xl7B1 ILE 604 HG12 0.53 0.36 0.15 -0.04 1.49 2.49 1xl7B1 ILE 604 HG13 0.35 -0.13 -0.05 -0.04 1.21 1.34 1xl7B1 ILE 604 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.71 1xl7B1 ILE 604 HD13 -0.59 -0.04 0.01 -0.04 0.88 0.21 1xl7B1 GLN 605 H -0.06 0.81 -0.40 -0.55 8.47 8.27 1xl7B1 GLN 605 HA -0.02 -0.07 0.40 -0.75 4.36 3.91 1xl7B1 GLN 605 HB2 -0.37 -0.03 0.04 -0.04 2.15 1.75 1xl7B1 GLN 605 HB3 -0.14 0.13 0.06 -0.04 2.02 2.03 1xl7B1 GLN 605 HG2 -0.02 -0.02 -0.18 -0.04 2.40 2.14 1xl7B1 GLN 605 HG3 -0.02 -0.08 0.02 -0.04 2.39 2.28 1xl7B1 GLN 605 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1xl7B1 GLN 605 HE22 0.00 -0.00 -0.08 -0.04 7.69 7.57 1xl7B1 LEU 606 H 0.04 0.57 0.23 -0.55 8.37 8.67 1xl7B1 LEU 606 HA 0.04 -0.06 0.31 -0.75 4.35 3.88 1xl7B1 LEU 606 HB2 0.10 0.09 0.07 -0.04 1.64 1.85 1xl7B1 LEU 606 HB3 0.11 0.09 -0.02 -0.04 1.64 1.79 1xl7B1 LEU 606 HG 0.08 -0.04 0.00 -0.04 1.64 1.64 1xl7B1 LEU 606 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 1xl7B1 LEU 606 HD23 0.24 0.00 -0.21 -0.04 0.89 0.89 1xl7B1 ASN 608 HA -0.02 -0.08 0.28 -0.75 4.76 4.18 1xl7B1 ASN 608 HB2 0.00 0.02 0.08 -0.04 2.88 2.94 1xl7B1 ASN 608 HB3 -0.00 -0.11 -0.05 -0.04 2.79 2.59 1xl7B1 ASN 608 HD21 -0.05 -0.05 0.01 -0.04 7.03 6.89 1xl7B1 ASN 608 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.70 1xl7B1 THR 609 H 0.00 0.64 -0.39 -0.55 8.28 7.98 1xl7B1 THR 609 HA 0.01 -0.08 0.40 -0.75 4.39 3.96 1xl7B1 THR 609 HB 0.01 0.07 0.06 -0.04 4.32 4.42 1xl7B1 THR 609 HG23 0.01 -0.07 -0.02 -0.04 1.22 1.10 1xl7B1 ALA 610 H 0.00 0.33 0.00 -0.55 8.40 8.18 1xl7B1 ALA 610 HA -0.00 0.04 0.46 -0.75 4.34 4.09 1xl7B1 ALA 610 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42