============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TYR 22 0.840 31.654 1.020 105.945 -99.200 -91.000 HIS 33 0.900 16.699 -10.452 113.147 -99.200 -91.000 TYR 64 0.840 30.400 4.817 122.172 -99.200 -91.000 HIS 71 0.900 13.374 3.120 130.455 -99.200 -91.000 TYR 75 0.840 16.980 4.070 119.515 -99.200 -91.000 TYR 76 0.840 24.633 7.423 122.674 -99.200 -91.000 TYR 95 0.840 14.798 -4.236 112.935 -99.200 -91.000 TYR 96 0.840 12.160 -1.517 117.955 -99.200 -91.000 PHE 101 1.000 22.694 5.451 110.478 -99.200 -91.000 TYR 118 0.840 12.787 5.913 127.550 -99.200 -91.000 TYR 123 0.840 4.346 -7.089 125.563 -99.200 -91.000 PHE 130 1.000 -9.607 -7.795 109.433 -99.200 -91.000 TYR 131 0.840 -16.780 -10.758 113.949 -99.200 -91.000 TRP 135 1.040 -5.338 -7.332 106.653 -99.200 -91.000 TRP6 135 1.020 -3.921 -6.484 108.342 -99.200 -91.000 HIS 137 0.900 2.084 -15.630 102.996 -99.200 -91.000 PHE 146 1.000 3.587 1.181 107.607 -99.200 -91.000 TYR 147 0.840 2.389 -4.631 111.518 -99.200 -91.000 TYR 155 0.840 0.055 -10.381 112.214 -99.200 -91.000 TYR 157 0.840 -3.419 -15.734 111.555 -99.200 -91.000 TYR 164 0.840 -7.891 -25.231 108.992 -99.200 -91.000 HIS 165 0.900 -8.458 -16.845 115.723 -99.200 -91.000 TRP 170 1.040 -11.676 -24.553 118.707 -99.200 -91.000 TRP6 170 1.020 -10.600 -25.901 120.348 -99.200 -91.000 TYR 174 0.840 -3.708 -22.346 110.681 -99.200 -91.000 PHE 196 1.000 2.127 -15.119 113.210 -99.200 -91.000 TRP 198 1.040 -2.295 -19.006 115.250 -99.200 -91.000 TRP6 198 1.020 -3.465 -20.672 116.434 -99.200 -91.000 HIS 201 0.900 -13.467 -16.306 118.674 -99.200 -91.000 TRP 208 1.040 -15.717 -24.604 129.907 -99.200 -91.000 TRP6 208 1.020 -13.744 -23.440 129.306 -99.200 -91.000 PHE 220 1.000 -2.381 -22.006 122.293 -99.200 -91.000 TYR 224 0.840 7.898 -23.889 120.812 -99.200 -91.000 PHE 231 1.000 1.913 -20.235 121.149 -99.200 -91.000 PHE 234 1.000 -7.724 -12.808 120.414 -99.200 -91.000 PHE 235 1.000 -11.759 -18.273 126.476 -99.200 -91.000 TYR 254 0.840 -3.441 -28.188 131.311 -99.200 -91.000 PHE 259 1.000 2.772 -24.051 124.362 -99.200 -91.000 TYR 276 0.840 -15.668 -7.282 123.558 -99.200 -91.000 TRP 280 1.040 -21.992 -4.252 125.138 -99.200 -91.000 TRP6 280 1.020 -21.578 -5.330 123.066 -99.200 -91.000 TYR 286 0.840 -15.902 -12.593 132.065 -99.200 -91.000 TRP 302 1.040 -11.258 -2.375 129.299 -99.200 -91.000 TRP6 302 1.020 -13.033 -3.777 130.067 -99.200 -91.000 TRP 318 1.040 -15.095 0.738 136.131 -99.200 -91.000 TRP6 318 1.020 -15.488 -1.324 135.028 -99.200 -91.000 TYR 328 0.840 -1.468 -6.679 124.845 -99.200 -91.000 TRP 330 1.040 -9.493 -5.494 119.830 -99.200 -91.000 TRP6 330 1.020 -9.415 -7.846 119.548 -99.200 -91.000 TRP 331 1.040 -8.673 3.255 119.629 -99.200 -91.000 TRP6 331 1.020 -7.592 4.470 117.899 -99.200 -91.000 PHE 333 1.000 -9.510 5.274 113.184 -99.200 -91.000 TYR 338 0.840 -18.290 -0.608 113.722 -99.200 -91.000 HIS 342 0.900 -19.480 4.950 105.691 -99.200 -91.000 TYR 349 0.840 -10.013 12.268 116.321 -99.200 -91.000 PHE 362 1.000 -3.730 2.207 121.812 -99.200 -91.000 HIS 369 0.900 -11.075 -2.331 102.273 -99.200 -91.000 TYR 378 0.840 4.139 6.880 109.852 -99.200 -91.000 TYR 383 0.840 -1.641 6.811 122.060 -99.200 -91.000 TRP 385 1.040 9.283 5.071 120.500 -99.200 -91.000 TRP6 385 1.020 10.452 2.995 120.464 -99.200 -91.000 TYR 390 0.840 -0.697 10.608 117.974 -99.200 -91.000 TRP 393 1.040 -5.265 17.371 112.374 -99.200 -91.000 TRP6 393 1.020 -6.413 16.414 110.549 -99.200 -91.000 TRP 396 1.040 -4.442 11.679 108.263 -99.200 -91.000 TRP6 396 1.020 -4.633 13.498 106.754 -99.200 -91.000 PHE 414 1.000 -10.074 8.088 98.576 -99.200 -91.000 HIS 417 0.900 -12.597 16.299 101.708 -99.200 -91.000 HIS 426 0.900 -20.352 -1.533 117.575 -99.200 -91.000 TYR 428 0.840 -14.969 5.534 117.332 -99.200 -91.000 PHE 443 1.000 -23.341 27.564 98.255 -99.200 -91.000 PHE 447 1.000 -28.040 28.694 97.538 -99.200 -91.000 TYR 451 0.840 -23.562 32.135 95.853 -99.200 -91.000 PHE 456 1.000 -20.404 29.002 92.996 -99.200 -91.000 TYR 461 0.840 -8.419 24.412 96.255 -99.200 -91.000 PHE 463 1.000 -17.983 20.297 95.297 -99.200 -91.000 TRP 489 1.040 -15.199 3.153 99.698 -99.200 -91.000 TRP6 489 1.020 -14.594 0.862 99.598 -99.200 -91.000 HIS 491 0.900 -13.517 3.797 89.465 -99.200 -91.000 PHE 493 1.000 -12.628 12.048 97.039 -99.200 -91.000 TYR 514 0.840 -24.885 25.929 81.860 -99.200 -91.000 PHE 515 1.000 -31.928 24.579 87.149 -99.200 -91.000 TYR 519 0.840 -33.449 17.664 87.031 -99.200 -91.000 HIS 521 0.900 -22.823 15.915 83.544 -99.200 -91.000 PHE 530 1.000 -29.749 2.387 92.476 -99.200 -91.000 TYR 531 0.840 -23.222 -0.542 87.471 -99.200 -91.000 TYR 541 0.840 -22.097 -9.680 107.626 -99.200 -91.000 PHE 560 1.000 -30.633 17.617 92.206 -99.200 -91.000 PHE 566 1.000 -34.400 28.758 96.172 -99.200 -91.000 PHE 567 1.000 -35.743 25.540 86.109 -99.200 -91.000 PHE 571 1.000 -37.497 29.399 84.368 -99.200 -91.000 HIS 574 0.900 -45.945 19.442 88.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4gB1 SER 4 HA 0.00 -0.09 0.13 -0.75 4.49 3.78 2j4gB1 SER 4 HB2 0.03 -0.07 -0.01 -0.04 3.95 3.86 2j4gB1 SER 4 HB3 0.05 -0.02 -0.04 -0.04 3.93 3.88 2j4gB1 LEU 5 H -0.02 0.04 -0.01 -0.55 8.37 7.84 2j4gB1 LEU 5 HA -0.07 0.14 0.42 -0.75 4.35 4.09 2j4gB1 LEU 5 HB2 -0.03 -0.12 0.12 -0.04 1.64 1.57 2j4gB1 LEU 5 HB3 -0.07 0.14 -0.05 -0.04 1.64 1.62 2j4gB1 LEU 5 HG -0.03 -0.05 0.01 -0.04 1.64 1.53 2j4gB1 LEU 5 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2j4gB1 LEU 5 HD23 -0.06 0.03 -0.05 -0.04 0.89 0.77 2j4gB1 GLN 6 H -0.05 0.39 0.12 -0.55 8.47 8.38 2j4gB1 GLN 6 HA -0.17 -0.18 -0.43 -0.75 4.36 2.83 2j4gB1 GLN 6 HB2 -0.29 0.04 0.02 -0.04 2.15 1.88 2j4gB1 GLN 6 HB3 -0.38 -0.03 -0.08 -0.04 2.02 1.50 2j4gB1 GLN 6 HG2 0.04 0.12 -0.40 -0.04 2.40 2.12 2j4gB1 GLN 6 HG3 0.25 -0.05 -0.06 -0.04 2.39 2.48 2j4gB1 GLN 6 HE21 0.11 -0.14 -0.05 -0.04 6.97 6.86 2j4gB1 GLN 6 HE22 0.16 0.02 -0.13 -0.04 7.69 7.70 2j4gB1 PRO 7 HA -0.15 0.01 0.28 -0.51 4.44 4.06 2j4gB1 PRO 7 HB2 -0.59 0.03 -0.17 -0.04 2.28 1.51 2j4gB1 PRO 7 HB3 -0.04 -0.00 0.12 -0.04 2.02 2.05 2j4gB1 PRO 7 HG2 -0.57 0.08 -0.05 -0.04 2.03 1.45 2j4gB1 PRO 7 HG3 -0.26 -0.04 -0.26 -0.04 2.03 1.43 2j4gB1 PRO 7 HD2 -0.75 0.04 0.09 -0.04 3.68 3.02 2j4gB1 PRO 7 HD3 -0.47 0.14 0.17 -0.04 3.65 3.45 2j4gB1 PRO 8 HA -0.03 0.13 0.35 -0.51 4.44 4.38 2j4gB1 PRO 8 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2j4gB1 PRO 8 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 2j4gB1 PRO 8 HG2 0.05 -0.01 0.04 -0.04 2.03 2.06 2j4gB1 PRO 8 HG3 0.04 -0.01 0.05 -0.04 2.03 2.07 2j4gB1 PRO 8 HD2 0.07 0.09 0.15 -0.04 3.68 3.95 2j4gB1 PRO 8 HD3 0.02 0.02 0.18 -0.04 3.65 3.83 2j4gB1 PRO 9 HA 0.16 0.03 0.32 -0.51 4.44 4.44 2j4gB1 PRO 9 HB2 0.01 -0.02 -0.25 -0.04 2.28 1.97 2j4gB1 PRO 9 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.98 2j4gB1 PRO 9 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.98 2j4gB1 PRO 9 HG3 0.03 0.10 0.01 -0.04 2.03 2.12 2j4gB1 PRO 9 HD2 -0.00 0.03 0.11 -0.04 3.68 3.78 2j4gB1 PRO 9 HD3 -0.03 0.21 0.17 -0.04 3.65 3.96 2j4gB1 GLN 10 H -0.06 0.05 0.24 -0.55 8.47 8.15 2j4gB1 GLN 10 HA -0.15 0.07 0.59 -0.75 4.36 4.11 2j4gB1 GLN 10 HB2 -0.33 0.16 0.32 -0.04 2.15 2.26 2j4gB1 GLN 10 HB3 -0.39 -0.06 0.09 -0.04 2.02 1.61 2j4gB1 GLN 10 HG2 -0.43 -0.05 0.25 -0.04 2.40 2.12 2j4gB1 GLN 10 HG3 -1.76 -0.03 0.14 -0.04 2.39 0.70 2j4gB1 GLN 10 HE21 -0.47 -0.12 0.13 -0.04 6.97 6.48 2j4gB1 GLN 10 HE22 -0.83 0.43 0.22 -0.04 7.69 7.47 2j4gB1 GLN 11 H -0.05 0.32 0.11 -0.55 8.47 8.30 2j4gB1 GLN 11 HA -0.01 0.15 0.82 -0.75 4.36 4.57 2j4gB1 GLN 11 HB2 0.02 0.03 0.06 -0.04 2.15 2.21 2j4gB1 GLN 11 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 2j4gB1 GLN 11 HG2 0.05 -0.09 -0.01 -0.04 2.40 2.31 2j4gB1 GLN 11 HG3 0.03 0.06 -0.41 -0.04 2.39 2.04 2j4gB1 GLN 11 HE21 0.05 -0.03 -0.07 -0.04 6.97 6.88 2j4gB1 GLN 11 HE22 0.06 -0.00 -0.15 -0.04 7.69 7.55 2j4gB1 LEU 12 H 0.01 0.26 0.14 -0.55 8.37 8.23 2j4gB1 LEU 12 HA 0.01 0.24 0.97 -0.75 4.35 4.81 2j4gB1 LEU 12 HB2 0.00 0.07 -0.17 -0.04 1.64 1.51 2j4gB1 LEU 12 HB3 0.00 -0.01 -0.00 -0.04 1.64 1.59 2j4gB1 LEU 12 HG 0.00 -0.08 -0.38 -0.04 1.64 1.14 2j4gB1 LEU 12 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 2j4gB1 LEU 12 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2j4gB1 ILE 13 H 0.01 0.66 0.34 -0.55 8.25 8.71 2j4gB1 ILE 13 HA 0.01 0.15 0.89 -0.75 4.18 4.48 2j4gB1 ILE 13 HB 0.03 -0.04 0.16 -0.04 1.89 1.99 2j4gB1 ILE 13 HG12 0.02 0.05 -0.02 -0.04 1.49 1.50 2j4gB1 ILE 13 HG13 0.03 -0.04 -0.31 -0.04 1.21 0.84 2j4gB1 ILE 13 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 2j4gB1 ILE 13 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2j4gB1 VAL 14 H 0.01 0.18 0.11 -0.55 8.24 7.99 2j4gB1 VAL 14 HA 0.00 0.26 1.08 -0.75 4.13 4.72 2j4gB1 VAL 14 HB 0.00 -0.07 0.07 -0.04 2.12 2.08 2j4gB1 VAL 14 HG13 -0.00 0.06 -0.05 -0.04 0.97 0.94 2j4gB1 VAL 14 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.81 2j4gB1 GLN 15 H 0.01 0.72 0.37 -0.55 8.47 9.02 2j4gB1 GLN 15 HA 0.01 0.05 0.85 -0.75 4.36 4.52 2j4gB1 GLN 15 HB2 0.01 0.09 0.19 -0.04 2.15 2.40 2j4gB1 GLN 15 HB3 0.01 -0.14 0.13 -0.04 2.02 1.98 2j4gB1 GLN 15 HG2 0.02 0.10 -0.05 -0.04 2.40 2.42 2j4gB1 GLN 15 HG3 0.02 -0.05 0.02 -0.04 2.39 2.33 2j4gB1 GLN 15 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.87 2j4gB1 GLN 15 HE22 0.03 0.03 -0.12 -0.04 7.69 7.58 2j4gB1 ASN 16 H 0.01 0.09 0.13 -0.55 8.53 8.22 2j4gB1 ASN 16 HA 0.00 0.23 0.50 -0.75 4.76 4.74 2j4gB1 ASN 16 HB2 0.00 -0.06 0.13 -0.04 2.88 2.91 2j4gB1 ASN 16 HB3 0.00 0.00 0.16 -0.04 2.79 2.91 2j4gB1 ASN 16 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 2j4gB1 ASN 16 HD22 0.00 -0.05 0.05 -0.04 7.74 7.70 2j4gB1 LYS 17 H 0.01 -0.06 -0.41 -0.55 8.42 7.40 2j4gB1 LYS 17 HA 0.00 0.12 0.79 -0.75 4.32 4.49 2j4gB1 LYS 17 HB2 0.01 -0.07 0.07 -0.04 1.87 1.84 2j4gB1 LYS 17 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 2j4gB1 LYS 17 HG2 0.01 0.15 0.02 -0.04 1.46 1.59 2j4gB1 LYS 17 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2j4gB1 LYS 17 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 2j4gB1 LYS 17 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2j4gB1 LYS 17 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 2j4gB1 LYS 17 HE3 0.01 0.12 0.01 -0.04 2.99 3.09 2j4gB1 THR 18 H 0.00 0.19 0.18 -0.55 8.28 8.10 2j4gB1 THR 18 HA -0.01 0.15 0.79 -0.75 4.39 4.57 2j4gB1 THR 18 HB -0.02 0.15 -0.04 -0.04 4.32 4.38 2j4gB1 THR 18 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2j4gB1 ILE 19 H -0.00 0.68 0.18 -0.55 8.25 8.56 2j4gB1 ILE 19 HA 0.01 0.12 0.89 -0.75 4.18 4.44 2j4gB1 ILE 19 HB 0.02 0.02 0.03 -0.04 1.89 1.92 2j4gB1 ILE 19 HG12 0.02 -0.04 -0.26 -0.04 1.49 1.17 2j4gB1 ILE 19 HG13 0.01 -0.05 -0.33 -0.04 1.21 0.80 2j4gB1 ILE 19 HG23 0.01 -0.03 -0.40 -0.04 0.93 0.48 2j4gB1 ILE 19 HD13 0.03 0.10 -0.15 -0.04 0.88 0.82 2j4gB1 ASP 20 H 0.01 0.07 0.13 -0.55 8.40 8.06 2j4gB1 ASP 20 HA -0.00 0.16 0.85 -0.75 4.63 4.88 2j4gB1 ASP 20 HB2 0.01 -0.11 0.13 -0.04 2.71 2.70 2j4gB1 ASP 20 HB3 0.01 0.17 -0.05 -0.04 2.70 2.79 2j4gB1 LEU 21 H -0.01 0.58 0.29 -0.55 8.37 8.68 2j4gB1 LEU 21 HA 0.02 0.05 0.48 -0.75 4.35 4.15 2j4gB1 LEU 21 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.49 2j4gB1 LEU 21 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.70 2j4gB1 LEU 21 HG -0.01 0.06 -0.20 -0.04 1.64 1.45 2j4gB1 LEU 21 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2j4gB1 LEU 21 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 2j4gB1 PRO 22 HA 0.06 -0.06 0.22 -0.51 4.44 4.15 2j4gB1 PRO 22 HB2 0.16 -0.02 -0.19 -0.04 2.28 2.19 2j4gB1 PRO 22 HB3 0.12 0.07 -0.01 -0.04 2.02 2.15 2j4gB1 PRO 22 HG2 0.02 -0.01 -0.06 -0.04 2.03 1.93 2j4gB1 PRO 22 HG3 0.05 0.06 0.01 -0.04 2.03 2.11 2j4gB1 PRO 22 HD2 -0.01 0.09 0.02 -0.04 3.68 3.73 2j4gB1 PRO 22 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 2j4gB1 ALA 23 H 0.05 0.06 0.19 -0.55 8.40 8.16 2j4gB1 ALA 23 HA 0.06 0.16 0.60 -0.75 4.34 4.40 2j4gB1 ALA 23 HB3 0.04 -0.04 0.15 -0.04 1.41 1.52 2j4gB1 VAL 24 H 0.08 0.08 -0.02 -0.55 8.24 7.82 2j4gB1 VAL 24 HA 0.02 0.19 0.79 -0.75 4.13 4.38 2j4gB1 VAL 24 HB 0.02 -0.06 0.09 -0.04 2.12 2.13 2j4gB1 VAL 24 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.79 2j4gB1 VAL 24 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.80 2j4gB1 TYR 25 H -0.28 0.57 0.19 -0.55 8.29 8.22 2j4gB1 TYR 25 HA 0.01 0.09 0.83 -0.75 4.56 4.74 2j4gB1 TYR 25 HB2 0.01 0.07 -0.07 -0.04 3.06 3.03 2j4gB1 TYR 25 HB3 0.02 0.05 -0.37 -0.04 2.98 2.64 2j4gB1 TYR 25 HD2 0.01 0.07 -0.47 -0.04 7.15 6.72 2j4gB1 TYR 25 HE2 0.01 -0.04 -0.29 -0.04 6.85 6.48 2j4gB1 GLN 26 H 0.15 0.93 -0.00 -0.55 8.47 9.00 2j4gB1 GLN 26 HA -0.01 -0.05 0.92 -0.75 4.36 4.47 2j4gB1 GLN 26 HB2 0.03 0.17 -0.24 -0.04 2.15 2.07 2j4gB1 GLN 26 HB3 0.05 -0.10 0.00 -0.04 2.02 1.93 2j4gB1 GLN 26 HG2 0.01 -0.10 0.01 -0.04 2.40 2.28 2j4gB1 GLN 26 HG3 -0.00 0.36 0.07 -0.04 2.39 2.77 2j4gB1 GLN 26 HE21 0.02 -0.08 0.00 -0.04 6.97 6.88 2j4gB1 GLN 26 HE22 0.03 0.18 0.02 -0.04 7.69 7.88 2j4gB1 LEU 27 H 0.08 0.09 0.11 -0.55 8.37 8.11 2j4gB1 LEU 27 HA 0.11 0.32 0.88 -0.75 4.35 4.90 2j4gB1 LEU 27 HB2 0.23 0.01 0.07 -0.04 1.64 1.91 2j4gB1 LEU 27 HB3 0.09 -0.11 0.07 -0.04 1.64 1.65 2j4gB1 LEU 27 HG 0.08 0.10 -0.05 -0.04 1.64 1.73 2j4gB1 LEU 27 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 2j4gB1 LEU 27 HD23 0.02 -0.04 -0.12 -0.04 0.89 0.71 2j4gB1 ASN 28 H 0.04 0.79 0.44 -0.55 8.53 9.25 2j4gB1 ASN 28 HA 0.03 0.05 0.93 -0.75 4.76 5.02 2j4gB1 ASN 28 HB2 0.04 0.05 -0.04 -0.04 2.88 2.90 2j4gB1 ASN 28 HB3 0.05 0.10 0.14 -0.04 2.79 3.05 2j4gB1 ASN 28 HD21 0.07 0.06 0.12 -0.04 7.03 7.23 2j4gB1 ASN 28 HD22 0.09 0.02 0.04 -0.04 7.74 7.85 2j4gB1 GLY 29 H 0.02 0.17 0.18 -0.55 8.43 8.26 2j4gB1 GLY 29 HA2 0.02 -0.09 0.42 -0.51 4.01 3.85 2j4gB1 GLY 29 HA3 0.02 0.52 0.84 -0.51 4.01 4.88 2j4gB1 GLY 30 H 0.02 0.15 -0.23 -0.55 8.43 7.83 2j4gB1 GLY 30 HA2 0.01 0.11 0.26 -0.51 4.01 3.88 2j4gB1 GLY 30 HA3 0.02 0.09 0.24 -0.51 4.01 3.85 2j4gB1 GLU 31 H 0.01 -0.12 -0.56 -0.55 8.60 7.39 2j4gB1 GLU 31 HA -0.00 0.27 0.82 -0.75 4.29 4.63 2j4gB1 GLU 31 HB2 0.01 -0.06 -0.01 -0.04 2.09 1.99 2j4gB1 GLU 31 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2j4gB1 GLU 31 HG2 0.01 -0.13 -0.18 -0.04 2.34 2.00 2j4gB1 GLU 31 HG3 0.01 0.02 -0.04 -0.04 2.34 2.28 2j4gB1 GLU 32 H 0.01 0.24 0.05 -0.55 8.60 8.35 2j4gB1 GLU 32 HA -0.00 0.29 0.98 -0.75 4.29 4.81 2j4gB1 GLU 32 HB2 0.01 -0.06 0.15 -0.04 2.09 2.15 2j4gB1 GLU 32 HB3 0.00 0.08 0.12 -0.04 1.99 2.15 2j4gB1 GLU 32 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 2j4gB1 GLU 32 HG3 0.01 -0.05 0.13 -0.04 2.34 2.39 2j4gB1 ALA 33 H 0.00 0.43 0.10 -0.55 8.40 8.38 2j4gB1 ALA 33 HA 0.00 -0.05 0.60 -0.75 4.34 4.14 2j4gB1 ALA 33 HB3 -0.00 0.05 -0.19 -0.04 1.41 1.22 2j4gB1 ASN 34 H -0.00 0.05 0.07 -0.55 8.53 8.10 2j4gB1 ASN 34 HA -0.08 0.16 0.46 -0.75 4.76 4.55 2j4gB1 ASN 34 HB2 -0.01 -0.01 0.22 -0.04 2.88 3.05 2j4gB1 ASN 34 HB3 0.02 -0.04 0.17 -0.04 2.79 2.91 2j4gB1 ASN 34 HD21 0.05 0.09 -0.07 -0.04 7.03 7.05 2j4gB1 ASN 34 HD22 0.03 0.56 0.05 -0.04 7.74 8.33 2j4gB1 PRO 35 HA -0.04 0.09 0.34 -0.51 4.44 4.32 2j4gB1 PRO 35 HB2 -0.17 0.05 0.03 -0.04 2.28 2.14 2j4gB1 PRO 35 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 2j4gB1 PRO 35 HG2 -0.16 0.05 0.09 -0.04 2.03 1.97 2j4gB1 PRO 35 HG3 -0.08 0.12 0.10 -0.04 2.03 2.13 2j4gB1 PRO 35 HD2 -0.28 0.06 0.21 -0.04 3.68 3.62 2j4gB1 PRO 35 HD3 -0.10 0.22 0.23 -0.04 3.65 3.95 2j4gB1 HIS 36 H -0.39 0.12 -0.19 -0.55 8.41 7.41 2j4gB1 HIS 36 HA 0.05 0.12 0.57 -0.75 4.63 4.61 2j4gB1 HIS 36 HB2 -0.06 -0.04 -0.03 -0.04 3.26 3.10 2j4gB1 HIS 36 HB3 -0.04 0.30 0.13 -0.04 3.20 3.55 2j4gB1 HIS 36 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2j4gB1 HIS 36 HE1 -0.07 0.00 -0.04 -0.04 7.75 7.59 2j4gB1 ALA 37 H 0.11 0.11 -0.30 -0.55 8.40 7.77 2j4gB1 ALA 37 HA 0.13 0.16 0.57 -0.75 4.34 4.43 2j4gB1 ALA 37 HB3 0.05 0.02 -0.10 -0.04 1.41 1.34 2j4gB1 VAL 38 H 0.02 0.51 -0.07 -0.55 8.24 8.16 2j4gB1 VAL 38 HA -0.01 0.01 0.31 -0.75 4.13 3.69 2j4gB1 VAL 38 HB 0.01 0.05 0.05 -0.04 2.12 2.18 2j4gB1 VAL 38 HG13 0.01 0.01 -0.08 -0.04 0.97 0.88 2j4gB1 VAL 38 HG23 -0.00 0.05 -0.17 -0.04 0.95 0.79 2j4gB1 LYS 39 H 0.05 0.65 -0.20 -0.55 8.42 8.37 2j4gB1 LYS 39 HA 0.04 -0.02 0.43 -0.75 4.32 4.01 2j4gB1 LYS 39 HB2 0.06 -0.01 0.13 -0.04 1.87 2.02 2j4gB1 LYS 39 HB3 0.11 0.11 0.17 -0.04 1.79 2.14 2j4gB1 LYS 39 HG2 0.06 0.05 -0.16 -0.04 1.46 1.37 2j4gB1 LYS 39 HG3 0.04 -0.06 0.00 -0.04 1.46 1.40 2j4gB1 LYS 39 HD2 0.05 -0.04 0.01 -0.04 1.69 1.66 2j4gB1 LYS 39 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 2j4gB1 LYS 39 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 2j4gB1 LYS 39 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2j4gB1 VAL 40 H 0.07 0.40 -0.19 -0.55 8.24 7.97 2j4gB1 VAL 40 HA 0.02 0.02 0.41 -0.75 4.13 3.82 2j4gB1 VAL 40 HB -0.04 0.07 0.14 -0.04 2.12 2.25 2j4gB1 VAL 40 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.77 2j4gB1 VAL 40 HG23 0.03 0.07 0.09 -0.04 0.95 1.11 2j4gB1 LEU 41 H -0.01 0.54 -0.16 -0.55 8.37 8.20 2j4gB1 LEU 41 HA -0.00 0.03 0.40 -0.75 4.35 4.03 2j4gB1 LEU 41 HB2 -0.09 0.00 0.04 -0.04 1.64 1.55 2j4gB1 LEU 41 HB3 -0.04 0.06 0.13 -0.04 1.64 1.74 2j4gB1 LEU 41 HG -0.09 -0.00 -0.28 -0.04 1.64 1.22 2j4gB1 LEU 41 HD13 -0.20 -0.00 -0.07 -0.04 0.93 0.61 2j4gB1 LEU 41 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.58 2j4gB1 LYS 42 H 0.00 0.70 -0.10 -0.55 8.42 8.47 2j4gB1 LYS 42 HA 0.01 -0.04 0.38 -0.75 4.32 3.92 2j4gB1 LYS 42 HB2 0.02 0.11 0.15 -0.04 1.87 2.12 2j4gB1 LYS 42 HB3 0.03 -0.07 0.05 -0.04 1.79 1.77 2j4gB1 LYS 42 HG2 0.04 -0.08 -0.00 -0.04 1.46 1.37 2j4gB1 LYS 42 HG3 0.02 0.20 0.03 -0.04 1.46 1.67 2j4gB1 LYS 42 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.62 2j4gB1 LYS 42 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 2j4gB1 LYS 42 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 2j4gB1 LYS 42 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2j4gB1 GLU 43 H 0.01 0.46 -0.25 -0.55 8.60 8.28 2j4gB1 GLU 43 HA 0.01 -0.01 0.47 -0.75 4.29 4.00 2j4gB1 GLU 43 HB2 0.01 0.19 0.17 -0.04 2.09 2.42 2j4gB1 GLU 43 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.88 2j4gB1 GLU 43 HG2 0.01 -0.09 0.02 -0.04 2.34 2.25 2j4gB1 GLU 43 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 2j4gB1 LEU 44 H 0.01 0.41 -0.18 -0.55 8.37 8.06 2j4gB1 LEU 44 HA -0.01 0.02 0.44 -0.75 4.35 4.05 2j4gB1 LEU 44 HB2 0.07 0.09 0.09 -0.04 1.64 1.85 2j4gB1 LEU 44 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2j4gB1 LEU 44 HG 0.01 0.09 0.04 -0.04 1.64 1.75 2j4gB1 LEU 44 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 2j4gB1 LEU 44 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 2j4gB1 LEU 45 H -0.01 0.25 -0.55 -0.55 8.37 7.52 2j4gB1 LEU 45 HA -0.05 0.10 0.67 -0.75 4.35 4.32 2j4gB1 LEU 45 HB2 -0.06 0.01 0.06 -0.04 1.64 1.61 2j4gB1 LEU 45 HB3 -0.21 -0.07 -0.15 -0.04 1.64 1.17 2j4gB1 LEU 45 HG -0.12 0.20 -0.11 -0.04 1.64 1.57 2j4gB1 LEU 45 HD13 -0.52 -0.06 -0.19 -0.04 0.93 0.12 2j4gB1 LEU 45 HD23 -0.32 0.01 -0.19 -0.04 0.89 0.35 2j4gB1 SER 46 H 0.03 0.24 0.05 -0.55 8.46 8.23 2j4gB1 SER 46 HA 0.06 0.10 0.86 -0.75 4.49 4.76 2j4gB1 SER 46 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2j4gB1 SER 46 HB3 0.03 0.02 0.17 -0.04 3.93 4.11 2j4gB1 GLY 47 H 0.15 0.12 -0.12 -0.55 8.43 8.03 2j4gB1 GLY 47 HA2 0.17 -0.12 0.27 -0.51 4.01 3.82 2j4gB1 GLY 47 HA3 0.06 -0.07 0.29 -0.51 4.01 3.78 2j4gB1 LYS 48 H -0.03 0.19 0.30 -0.55 8.42 8.33 2j4gB1 GLN 49 H -0.21 0.06 0.16 -0.55 8.47 7.94 2j4gB1 GLN 49 HA -0.68 0.30 0.77 -0.75 4.36 4.00 2j4gB1 GLN 49 HB2 -0.16 -0.01 0.16 -0.04 2.15 2.10 2j4gB1 GLN 49 HB3 -0.12 -0.02 0.06 -0.04 2.02 1.91 2j4gB1 GLN 49 HG2 -0.16 0.02 0.10 -0.04 2.40 2.32 2j4gB1 GLN 49 HG3 -0.03 0.00 0.07 -0.04 2.39 2.39 2j4gB1 GLN 49 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.87 2j4gB1 GLN 49 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 2j4gB1 SER 50 H -0.18 0.32 0.27 -0.55 8.46 8.33 2j4gB1 SER 50 HA -0.07 0.13 0.59 -0.75 4.49 4.39 2j4gB1 SER 50 HB2 -0.08 0.04 -0.10 -0.04 3.95 3.77 2j4gB1 SER 50 HB3 -0.09 0.08 -0.04 -0.04 3.93 3.84 2j4gB1 GLY 54 HA2 0.03 0.03 -0.21 -0.51 4.01 3.35 2j4gB1 GLY 54 HA3 0.01 -0.01 -2.33 -0.51 4.01 1.16 2j4gB1 MET 55 H 0.07 0.34 0.17 -0.55 8.47 8.51 2j4gB1 MET 55 HA 0.05 0.08 0.64 -0.75 4.52 4.53 2j4gB1 MET 55 HB2 0.06 -0.01 0.17 -0.04 2.15 2.33 2j4gB1 MET 55 HB3 0.09 -0.02 0.16 -0.04 2.03 2.22 2j4gB1 MET 55 HG2 0.05 -0.02 -0.29 -0.04 2.63 2.34 2j4gB1 MET 55 HG3 0.05 0.16 0.00 -0.04 2.56 2.73 2j4gB1 MET 55 HE3 0.03 -0.01 -0.31 -0.04 2.10 1.77 2j4gB1 LEU 56 H 0.05 0.22 0.32 -0.55 8.37 8.41 2j4gB1 LEU 56 HA 0.07 0.18 0.68 -0.75 4.35 4.52 2j4gB1 LEU 56 HB2 0.05 0.04 0.15 -0.04 1.64 1.85 2j4gB1 LEU 56 HB3 0.06 -0.03 0.20 -0.04 1.64 1.84 2j4gB1 LEU 56 HG 0.07 -0.03 -0.18 -0.04 1.64 1.46 2j4gB1 LEU 56 HD13 0.06 0.04 -0.01 -0.04 0.93 0.98 2j4gB1 LEU 56 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 2j4gB1 ILE 57 H 0.07 0.68 0.38 -0.55 8.25 8.83 2j4gB1 ILE 57 HA -0.03 0.27 0.89 -0.75 4.18 4.55 2j4gB1 ILE 57 HB -0.00 -0.08 0.07 -0.04 1.89 1.85 2j4gB1 ILE 57 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.40 2j4gB1 ILE 57 HG13 0.02 0.00 -0.51 -0.04 1.21 0.69 2j4gB1 ILE 57 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.55 2j4gB1 ILE 57 HD13 -0.15 -0.00 -0.14 -0.04 0.88 0.55 2j4gB1 SER 58 H -0.05 0.66 0.36 -0.55 8.46 8.89 2j4gB1 SER 58 HA 0.03 0.20 1.07 -0.75 4.49 5.04 2j4gB1 SER 58 HB2 0.03 -0.10 0.06 -0.04 3.95 3.89 2j4gB1 SER 58 HB3 0.11 0.12 -0.01 -0.04 3.93 4.11 2j4gB1 ILE 59 H 0.01 0.60 0.35 -0.55 8.25 8.66 2j4gB1 ILE 59 HA -0.03 0.42 0.90 -0.75 4.18 4.72 2j4gB1 ILE 59 HB -0.09 0.07 -0.13 -0.04 1.89 1.70 2j4gB1 ILE 59 HG12 -0.02 -0.17 -0.16 -0.04 1.49 1.10 2j4gB1 ILE 59 HG13 -0.05 0.20 0.13 -0.04 1.21 1.45 2j4gB1 ILE 59 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2j4gB1 ILE 59 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.57 2j4gB1 GLY 60 H 0.02 0.61 0.36 -0.55 8.43 8.88 2j4gB1 GLY 60 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 2j4gB1 GLY 60 HA3 0.04 -0.01 0.50 -0.51 4.01 4.02 2j4gB1 GLU 61 H 0.03 0.14 0.13 -0.55 8.60 8.36 2j4gB1 GLU 61 HA 0.06 0.29 0.78 -0.75 4.29 4.67 2j4gB1 GLU 61 HB2 0.03 0.02 -0.01 -0.04 2.09 2.08 2j4gB1 GLU 61 HB3 0.04 0.14 -0.14 -0.04 1.99 1.98 2j4gB1 GLU 61 HG2 0.02 -0.03 -0.21 -0.04 2.34 2.08 2j4gB1 GLU 61 HG3 0.04 0.12 -0.40 -0.04 2.34 2.06 2j4gB1 LYS 62 H 0.06 0.44 0.18 -0.55 8.42 8.54 2j4gB1 LYS 62 HA 0.05 -0.02 0.37 -0.75 4.32 3.96 2j4gB1 LYS 62 HB2 0.05 0.08 0.18 -0.04 1.87 2.13 2j4gB1 LYS 62 HB3 0.03 0.06 0.15 -0.04 1.79 2.00 2j4gB1 LYS 62 HG2 0.02 -0.05 -0.14 -0.04 1.46 1.25 2j4gB1 LYS 62 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2j4gB1 LYS 62 HD2 0.01 0.06 0.03 -0.04 1.69 1.76 2j4gB1 LYS 62 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2j4gB1 LYS 62 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2j4gB1 LYS 62 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.84 2j4gB1 GLY 63 H 0.03 0.13 0.10 -0.55 8.43 8.14 2j4gB1 GLY 63 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 2j4gB1 GLY 63 HA3 0.01 0.17 0.69 -0.51 4.01 4.38 2j4gB1 ASP 64 H 0.03 0.71 -0.11 -0.55 8.40 8.48 2j4gB1 ASP 64 HA 0.02 0.10 0.55 -0.75 4.63 4.54 2j4gB1 ASP 64 HB2 0.04 0.17 0.10 -0.04 2.71 2.97 2j4gB1 ASP 64 HB3 0.03 -0.22 0.01 -0.04 2.70 2.48 2j4gB1 LYS 65 H 0.02 0.18 0.20 -0.55 8.42 8.27 2j4gB1 LYS 65 HA 0.01 0.13 0.29 -0.75 4.32 4.00 2j4gB1 LYS 65 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 2j4gB1 LYS 65 HB3 0.01 0.04 0.17 -0.04 1.79 1.97 2j4gB1 LYS 65 HG2 0.02 -0.06 -0.15 -0.04 1.46 1.22 2j4gB1 LYS 65 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 2j4gB1 LYS 65 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2j4gB1 LYS 65 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 2j4gB1 LYS 65 HE2 0.01 0.01 0.06 -0.04 2.99 3.02 2j4gB1 LYS 65 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2j4gB1 SER 66 H 0.03 0.03 -0.31 -0.55 8.46 7.67 2j4gB1 SER 66 HA 0.05 0.10 0.34 -0.75 4.49 4.23 2j4gB1 SER 66 HB2 0.05 0.11 -0.21 -0.04 3.95 3.86 2j4gB1 SER 66 HB3 0.04 -0.17 -0.08 -0.04 3.93 3.68 2j4gB1 VAL 67 H 0.07 0.32 -0.48 -0.55 8.24 7.61 2j4gB1 VAL 67 HA 0.30 0.22 0.74 -0.75 4.13 4.64 2j4gB1 VAL 67 HB 0.22 -0.01 -0.09 -0.04 2.12 2.20 2j4gB1 VAL 67 HG13 0.11 0.02 -0.49 -0.04 0.97 0.57 2j4gB1 VAL 67 HG23 0.08 -0.01 -0.39 -0.04 0.95 0.60 2j4gB1 ARG 68 H 0.03 0.30 -0.34 -0.55 8.46 7.90 2j4gB1 ARG 68 HA -0.00 0.05 0.26 -0.75 4.34 3.89 2j4gB1 ARG 68 HB2 -0.03 0.07 0.06 -0.04 1.90 1.96 2j4gB1 ARG 68 HB3 -0.04 0.00 -0.08 -0.04 1.80 1.64 2j4gB1 ARG 68 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2j4gB1 ARG 68 HG3 0.01 0.06 -0.04 -0.04 1.67 1.66 2j4gB1 ARG 68 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2j4gB1 ARG 68 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.14 2j4gB1 LYS 69 H -0.18 0.14 -0.32 -0.55 8.42 7.50 2j4gB1 LYS 69 HA -0.22 0.07 0.29 -0.75 4.32 3.71 2j4gB1 LYS 69 HB2 -0.32 0.00 0.02 -0.04 1.87 1.53 2j4gB1 LYS 69 HB3 -1.08 0.03 -0.05 -0.04 1.79 0.65 2j4gB1 LYS 69 HG2 -0.72 0.01 -0.19 -0.04 1.46 0.52 2j4gB1 LYS 69 HG3 -0.29 -0.01 0.05 -0.04 1.46 1.17 2j4gB1 LYS 69 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.43 2j4gB1 LYS 69 HD3 -0.31 0.02 -0.07 -0.04 1.68 1.28 2j4gB1 LYS 69 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.82 2j4gB1 LYS 69 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.80 2j4gB1 TYR 70 H -0.07 0.42 -0.48 -0.55 8.29 7.61 2j4gB1 TYR 70 HA -0.11 0.17 0.80 -0.75 4.56 4.67 2j4gB1 TYR 70 HB2 -0.01 0.07 -0.00 -0.04 3.06 3.07 2j4gB1 TYR 70 HB3 -0.26 -0.01 0.06 -0.04 2.98 2.73 2j4gB1 TYR 70 HD2 0.02 0.03 -0.11 -0.04 7.15 7.05 2j4gB1 TYR 70 HE2 0.06 0.06 -0.08 -0.04 6.85 6.84 2j4gB1 SER 71 H -0.03 0.39 -0.29 -0.55 8.46 7.98 2j4gB1 SER 71 HA 0.02 0.05 0.27 -0.75 4.49 4.08 2j4gB1 SER 71 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.84 2j4gB1 SER 71 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 2j4gB1 ARG 72 H -0.05 0.08 -0.32 -0.55 8.46 7.62 2j4gB1 ARG 72 HA -0.04 0.11 0.41 -0.75 4.34 4.06 2j4gB1 ARG 72 HB2 -0.05 -0.03 0.04 -0.04 1.90 1.82 2j4gB1 ARG 72 HB3 -0.06 0.03 -0.11 -0.04 1.80 1.62 2j4gB1 ARG 72 HG2 -0.03 0.01 -0.05 -0.04 1.67 1.56 2j4gB1 ARG 72 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 2j4gB1 ARG 72 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2j4gB1 ARG 72 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2j4gB1 GLN 73 H -0.13 0.04 -0.34 -0.55 8.47 7.49 2j4gB1 GLN 73 HA -0.15 0.05 0.34 -0.75 4.36 3.84 2j4gB1 GLN 73 HB2 -0.84 0.12 -0.01 -0.04 2.15 1.38 2j4gB1 GLN 73 HB3 -1.19 -0.02 0.00 -0.04 2.02 0.77 2j4gB1 GLN 73 HG2 -0.17 -0.17 -0.01 -0.04 2.40 2.01 2j4gB1 GLN 73 HG3 -0.29 -0.03 0.01 -0.04 2.39 2.04 2j4gB1 GLN 73 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.86 2j4gB1 GLN 73 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2j4gB1 ILE 74 H -0.04 0.18 -0.31 -0.55 8.25 7.53 2j4gB1 ILE 74 HA 0.14 0.07 0.34 -0.75 4.18 3.97 2j4gB1 ILE 74 HB 0.04 0.04 -0.00 -0.04 1.89 1.93 2j4gB1 ILE 74 HG12 0.18 0.03 -0.13 -0.04 1.49 1.52 2j4gB1 ILE 74 HG13 0.05 0.16 -0.04 -0.04 1.21 1.34 2j4gB1 ILE 74 HG23 0.11 0.03 -0.35 -0.04 0.93 0.68 2j4gB1 ILE 74 HD13 0.10 -0.02 -0.24 -0.04 0.88 0.67 2j4gB1 PRO 75 HA 0.03 0.04 0.35 -0.51 4.44 4.34 2j4gB1 PRO 75 HB2 0.13 -0.04 0.07 -0.04 2.28 2.40 2j4gB1 PRO 75 HB3 0.10 0.03 -0.00 -0.04 2.02 2.10 2j4gB1 PRO 75 HG2 0.13 0.06 0.22 -0.04 2.03 2.40 2j4gB1 PRO 75 HG3 0.14 0.04 0.09 -0.04 2.03 2.27 2j4gB1 PRO 75 HD2 0.14 -0.08 0.03 -0.04 3.68 3.73 2j4gB1 PRO 75 HD3 0.16 0.27 0.19 -0.04 3.65 4.23 2j4gB1 ASP 76 H -0.10 0.14 0.08 -0.55 8.40 7.97 2j4gB1 ASP 76 HA -0.08 0.14 0.63 -0.75 4.63 4.56 2j4gB1 ASP 76 HB2 -0.10 0.06 0.12 -0.04 2.71 2.75 2j4gB1 ASP 76 HB3 -0.24 -0.03 0.23 -0.04 2.70 2.62 2j4gB1 HIS 77 H 0.00 0.56 -0.22 -0.55 8.41 8.20 2j4gB1 HIS 77 HA -0.12 0.12 0.72 -0.75 4.63 4.60 2j4gB1 HIS 77 HB2 -0.19 -0.06 -0.09 -0.04 3.26 2.88 2j4gB1 HIS 77 HB3 -0.14 0.19 -0.02 -0.04 3.20 3.18 2j4gB1 HIS 77 HD2 -0.70 -0.13 -0.26 -0.04 6.97 5.84 2j4gB1 HIS 77 HE1 -0.24 -0.03 -0.02 -0.04 7.75 7.42 2j4gB1 LYS 78 H 0.02 0.17 0.12 -0.55 8.42 8.18 2j4gB1 LYS 78 HA 0.06 -0.04 0.62 -0.75 4.32 4.21 2j4gB1 LYS 78 HB2 0.01 0.02 0.18 -0.04 1.87 2.04 2j4gB1 LYS 78 HB3 0.02 0.12 0.07 -0.04 1.79 1.96 2j4gB1 LYS 78 HG2 0.06 -0.08 0.09 -0.04 1.46 1.49 2j4gB1 LYS 78 HG3 0.04 -0.02 0.09 -0.04 1.46 1.52 2j4gB1 LYS 78 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 2j4gB1 LYS 78 HD3 0.02 0.07 0.02 -0.04 1.68 1.75 2j4gB1 LYS 78 HE2 0.05 -0.04 0.04 -0.04 2.99 3.00 2j4gB1 LYS 78 HE3 0.07 0.06 0.02 -0.04 2.99 3.10 2j4gB1 GLU 79 H 0.12 -0.01 0.22 -0.55 8.60 8.39 2j4gB1 GLU 79 HA 0.23 -0.26 0.34 -0.75 4.29 3.85 2j4gB1 GLU 79 HB2 0.24 0.27 0.09 -0.04 2.09 2.64 2j4gB1 GLU 79 HB3 0.64 0.03 0.11 -0.04 1.99 2.73 2j4gB1 GLU 79 HG2 0.18 -0.15 0.00 -0.04 2.34 2.33 2j4gB1 GLU 79 HG3 0.14 -0.14 -0.30 -0.04 2.34 2.00 2j4gB1 GLY 80 H 0.19 0.32 -0.49 -0.55 8.43 7.91 2j4gB1 GLY 80 HA2 0.29 0.29 0.81 -0.51 4.01 4.89 2j4gB1 GLY 80 HA3 0.20 0.04 0.41 -0.51 4.01 4.15 2j4gB1 TYR 81 H 0.06 0.59 0.46 -0.55 8.29 8.85 2j4gB1 TYR 81 HA 0.16 0.01 0.69 -0.75 4.56 4.68 2j4gB1 TYR 81 HB2 0.12 -0.03 -0.07 -0.04 3.06 3.05 2j4gB1 TYR 81 HB3 0.19 0.07 -0.17 -0.04 2.98 3.03 2j4gB1 TYR 81 HD2 0.22 0.06 -0.35 -0.04 7.15 7.05 2j4gB1 TYR 81 HE2 0.16 0.03 -0.18 -0.04 6.85 6.82 2j4gB1 TYR 82 H 0.34 0.73 0.38 -0.55 8.29 9.19 2j4gB1 TYR 82 HA 0.03 0.32 1.12 -0.75 4.56 5.28 2j4gB1 TYR 82 HB2 0.06 0.13 -0.22 -0.04 3.06 2.98 2j4gB1 TYR 82 HB3 0.07 -0.08 0.05 -0.04 2.98 2.98 2j4gB1 TYR 82 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 2j4gB1 TYR 82 HE2 -0.11 -0.06 -0.10 -0.04 6.85 6.54 2j4gB1 LEU 83 H -0.32 0.67 0.39 -0.55 8.37 8.56 2j4gB1 LEU 83 HA -0.21 0.38 1.15 -0.75 4.35 4.92 2j4gB1 LEU 83 HB2 0.22 -0.03 -0.07 -0.04 1.64 1.71 2j4gB1 LEU 83 HB3 0.01 -0.07 0.11 -0.04 1.64 1.65 2j4gB1 LEU 83 HG -0.03 0.08 0.07 -0.04 1.64 1.72 2j4gB1 LEU 83 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.94 2j4gB1 LEU 83 HD23 0.04 -0.01 -0.28 -0.04 0.89 0.59 2j4gB1 SER 84 H -0.28 0.60 0.38 -0.55 8.46 8.61 2j4gB1 SER 84 HA -0.18 0.31 0.91 -0.75 4.49 4.77 2j4gB1 SER 84 HB2 -0.37 0.00 -0.05 -0.04 3.95 3.49 2j4gB1 SER 84 HB3 -0.13 -0.13 0.06 -0.04 3.93 3.70 2j4gB1 VAL 85 H -0.03 0.62 0.40 -0.55 8.24 8.68 2j4gB1 VAL 85 HA 0.01 0.21 0.95 -0.75 4.13 4.55 2j4gB1 VAL 85 HB 0.02 -0.03 0.28 -0.04 2.12 2.36 2j4gB1 VAL 85 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2j4gB1 VAL 85 HG23 0.11 0.00 -0.07 -0.04 0.95 0.94 2j4gB1 ASN 86 H 0.02 0.61 0.25 -0.55 8.53 8.87 2j4gB1 ASN 86 HA 0.02 0.06 0.27 -0.75 4.76 4.36 2j4gB1 ASN 86 HB2 0.03 -0.13 0.20 -0.04 2.88 2.94 2j4gB1 ASN 86 HB3 0.03 0.19 0.13 -0.04 2.79 3.10 2j4gB1 ASN 86 HD21 0.08 -0.01 -0.09 -0.04 7.03 6.96 2j4gB1 ASN 86 HD22 0.06 0.07 -0.11 -0.04 7.74 7.72 2j4gB1 GLU 87 H 0.02 0.11 0.10 -0.55 8.60 8.29 2j4gB1 GLU 87 HA 0.02 0.09 0.44 -0.75 4.29 4.10 2j4gB1 GLU 87 HB2 0.03 -0.09 0.13 -0.04 2.09 2.12 2j4gB1 GLU 87 HB3 0.02 0.05 -0.02 -0.04 1.99 2.01 2j4gB1 GLU 87 HG2 0.02 -0.03 0.09 -0.04 2.34 2.37 2j4gB1 GLU 87 HG3 0.02 -0.01 0.05 -0.04 2.34 2.37 2j4gB1 LYS 88 H 0.04 -0.02 -0.20 -0.55 8.42 7.68 2j4gB1 LYS 88 HA 0.04 0.11 0.32 -0.75 4.32 4.03 2j4gB1 LYS 88 HB2 0.04 -0.07 0.07 -0.04 1.87 1.87 2j4gB1 LYS 88 HB3 0.06 0.02 -0.01 -0.04 1.79 1.81 2j4gB1 LYS 88 HG2 0.04 0.05 0.07 -0.04 1.46 1.58 2j4gB1 LYS 88 HG3 0.04 -0.03 0.00 -0.04 1.46 1.43 2j4gB1 LYS 88 HD2 0.06 0.02 -0.10 -0.04 1.69 1.63 2j4gB1 LYS 88 HD3 0.04 0.00 -0.02 -0.04 1.68 1.67 2j4gB1 LYS 88 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2j4gB1 LYS 88 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2j4gB1 GLU 89 H 0.04 0.06 -0.03 -0.55 8.60 8.13 2j4gB1 GLU 89 HA 0.04 0.29 0.79 -0.75 4.29 4.65 2j4gB1 GLU 89 HB2 0.05 0.07 0.02 -0.04 2.09 2.19 2j4gB1 GLU 89 HB3 0.07 0.02 -0.13 -0.04 1.99 1.91 2j4gB1 GLU 89 HG2 0.09 -0.13 -0.16 -0.04 2.34 2.10 2j4gB1 GLU 89 HG3 0.07 0.00 -0.21 -0.04 2.34 2.17 2j4gB1 ILE 90 H -0.00 0.61 0.38 -0.55 8.25 8.69 2j4gB1 ILE 90 HA -0.04 0.36 1.00 -0.75 4.18 4.73 2j4gB1 ILE 90 HB -0.07 -0.06 0.19 -0.04 1.89 1.91 2j4gB1 ILE 90 HG12 0.07 0.01 0.09 -0.04 1.49 1.63 2j4gB1 ILE 90 HG13 0.02 -0.03 -0.30 -0.04 1.21 0.86 2j4gB1 ILE 90 HG23 -0.21 0.01 -0.12 -0.04 0.93 0.57 2j4gB1 ILE 90 HD13 0.07 0.01 -0.07 -0.04 0.88 0.85 2j4gB1 VAL 91 H -0.15 0.68 0.36 -0.55 8.24 8.58 2j4gB1 VAL 91 HA -0.19 0.15 1.01 -0.75 4.13 4.34 2j4gB1 VAL 91 HB -0.24 -0.06 0.10 -0.04 2.12 1.89 2j4gB1 VAL 91 HG13 -0.40 -0.00 -0.13 -0.04 0.97 0.39 2j4gB1 VAL 91 HG23 -0.46 0.00 -0.18 -0.04 0.95 0.27 2j4gB1 LEU 92 H -0.12 0.67 0.25 -0.55 8.37 8.63 2j4gB1 LEU 92 HA -0.09 0.21 0.92 -0.75 4.35 4.64 2j4gB1 LEU 92 HB2 -0.16 -0.07 0.23 -0.04 1.64 1.60 2j4gB1 LEU 92 HB3 -0.17 0.00 0.06 -0.04 1.64 1.50 2j4gB1 LEU 92 HG -0.34 -0.07 -0.44 -0.04 1.64 0.75 2j4gB1 LEU 92 HD13 -0.64 -0.00 -0.12 -0.04 0.93 0.12 2j4gB1 LEU 92 HD23 -0.43 0.05 -0.09 -0.04 0.89 0.39 2j4gB1 ALA 93 H 0.10 0.75 0.24 -0.55 8.40 8.94 2j4gB1 ALA 93 HA 0.08 0.25 1.03 -0.75 4.34 4.95 2j4gB1 ALA 93 HB3 0.18 -0.01 -0.05 -0.04 1.41 1.48 2j4gB1 GLY 94 H 0.09 0.41 0.35 -0.55 8.43 8.73 2j4gB1 GLY 94 HA2 0.23 0.24 0.82 -0.51 4.01 4.79 2j4gB1 GLY 94 HA3 0.13 -0.05 0.31 -0.51 4.01 3.89 2j4gB1 ASN 95 H 0.18 0.71 0.22 -0.55 8.53 9.09 2j4gB1 ASN 95 HA 0.08 0.06 0.73 -0.75 4.76 4.87 2j4gB1 ASN 95 HB2 0.11 0.18 0.09 -0.04 2.88 3.21 2j4gB1 ASN 95 HB3 0.12 -0.05 0.21 -0.04 2.79 3.03 2j4gB1 ASN 95 HD21 -0.00 -0.08 0.03 -0.04 7.03 6.94 2j4gB1 ASN 95 HD22 0.03 0.05 -0.00 -0.04 7.74 7.78 2j4gB1 ASP 96 H 0.10 0.23 0.13 -0.55 8.40 8.31 2j4gB1 ASP 96 HA 0.04 0.21 0.46 -0.75 4.63 4.59 2j4gB1 ASP 96 HB2 0.04 -0.08 0.25 -0.04 2.71 2.88 2j4gB1 ASP 96 HB3 0.05 0.25 0.16 -0.04 2.70 3.11 2j4gB1 GLU 97 H 0.03 0.27 0.19 -0.55 8.60 8.54 2j4gB1 GLU 97 HA 0.02 0.01 0.37 -0.75 4.29 3.94 2j4gB1 GLU 97 HB2 0.00 0.08 0.19 -0.04 2.09 2.32 2j4gB1 GLU 97 HB3 -0.01 0.04 0.08 -0.04 1.99 2.05 2j4gB1 GLU 97 HG2 -0.01 -0.11 0.08 -0.04 2.34 2.26 2j4gB1 GLU 97 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 2j4gB1 ARG 98 H 0.00 0.09 -0.05 -0.55 8.46 7.95 2j4gB1 ARG 98 HA -0.16 0.14 0.53 -0.75 4.34 4.10 2j4gB1 ARG 98 HB2 -0.05 -0.01 0.14 -0.04 1.90 1.94 2j4gB1 ARG 98 HB3 -0.04 -0.05 0.10 -0.04 1.80 1.77 2j4gB1 ARG 98 HG2 -1.04 0.05 -0.01 -0.04 1.67 0.63 2j4gB1 ARG 98 HG3 -0.33 0.05 0.10 -0.04 1.67 1.45 2j4gB1 ARG 98 HD2 0.10 -0.10 0.04 -0.04 3.22 3.21 2j4gB1 ARG 98 HD3 0.23 0.12 0.03 -0.04 3.22 3.56 2j4gB1 GLY 99 H 0.07 -0.07 -0.15 -0.55 8.43 7.73 2j4gB1 GLY 99 HA2 0.36 0.32 0.32 -0.51 4.01 4.50 2j4gB1 GLY 99 HA3 0.23 0.13 0.33 -0.51 4.01 4.18 2j4gB1 THR 100 H 0.06 0.29 -0.19 -0.55 8.28 7.90 2j4gB1 THR 100 HA 0.03 0.06 0.33 -0.75 4.39 4.06 2j4gB1 THR 100 HB 0.03 0.07 0.08 -0.04 4.32 4.47 2j4gB1 THR 100 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 2j4gB1 TYR 101 H 0.08 0.36 -0.11 -0.55 8.29 8.06 2j4gB1 TYR 101 HA -0.04 -0.03 0.48 -0.75 4.56 4.22 2j4gB1 TYR 101 HB2 -0.06 -0.11 0.10 -0.04 3.06 2.95 2j4gB1 TYR 101 HB3 -0.28 0.21 0.16 -0.04 2.98 3.03 2j4gB1 TYR 101 HD2 0.02 -0.07 -0.27 -0.04 7.15 6.79 2j4gB1 TYR 101 HE2 0.07 0.09 -0.05 -0.04 6.85 6.91 2j4gB1 TYR 102 H -0.00 0.60 -0.12 -0.55 8.29 8.22 2j4gB1 TYR 102 HA -0.22 0.10 0.37 -0.75 4.56 4.05 2j4gB1 TYR 102 HB2 0.10 0.06 0.12 -0.04 3.06 3.29 2j4gB1 TYR 102 HB3 -0.08 -0.01 -0.03 -0.04 2.98 2.82 2j4gB1 TYR 102 HD2 0.30 0.05 -0.06 -0.04 7.15 7.40 2j4gB1 TYR 102 HE2 0.31 0.05 -0.00 -0.04 6.85 7.16 2j4gB1 ALA 103 H -0.32 0.47 -0.26 -0.55 8.40 7.75 2j4gB1 ALA 103 HA -1.23 0.01 0.34 -0.75 4.34 2.70 2j4gB1 ALA 103 HB3 -0.18 0.03 -0.00 -0.04 1.41 1.22 2j4gB1 LEU 104 H -0.21 0.41 -0.33 -0.55 8.37 7.69 2j4gB1 LEU 104 HA -0.05 -0.04 0.38 -0.75 4.35 3.89 2j4gB1 LEU 104 HB2 -0.21 0.14 0.20 -0.04 1.64 1.73 2j4gB1 LEU 104 HB3 -0.15 -0.01 -0.02 -0.04 1.64 1.42 2j4gB1 LEU 104 HG -0.09 0.10 0.06 -0.04 1.64 1.68 2j4gB1 LEU 104 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2j4gB1 LEU 104 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.64 2j4gB1 GLN 105 H -0.27 0.38 -0.18 -0.55 8.47 7.86 2j4gB1 GLN 105 HA -0.19 -0.02 0.46 -0.75 4.36 3.86 2j4gB1 GLN 105 HB2 -0.22 0.04 0.13 -0.04 2.15 2.06 2j4gB1 GLN 105 HB3 -0.22 0.20 0.06 -0.04 2.02 2.02 2j4gB1 GLN 105 HG2 -0.47 0.02 -0.08 -0.04 2.40 1.83 2j4gB1 GLN 105 HG3 -0.11 0.28 -0.04 -0.04 2.39 2.48 2j4gB1 GLN 105 HE21 -0.24 -0.07 -0.07 -0.04 6.97 6.55 2j4gB1 GLN 105 HE22 -1.22 0.00 -0.12 -0.04 7.69 6.32 2j4gB1 THR 106 H -0.24 0.54 -0.14 -0.55 8.28 7.90 2j4gB1 THR 106 HA -0.12 0.10 0.54 -0.75 4.39 4.15 2j4gB1 THR 106 HB -0.08 0.05 0.10 -0.04 4.32 4.34 2j4gB1 THR 106 HG23 0.04 -0.04 -0.11 -0.04 1.22 1.08 2j4gB1 PHE 107 H 0.03 0.70 -0.03 -0.55 8.34 8.48 2j4gB1 PHE 107 HA -0.09 -0.05 0.39 -0.75 4.62 4.12 2j4gB1 PHE 107 HB2 -0.12 0.03 0.06 -0.04 3.15 3.08 2j4gB1 PHE 107 HB3 -0.13 0.08 0.19 -0.04 3.06 3.16 2j4gB1 PHE 107 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.09 2j4gB1 PHE 107 HE2 -0.08 0.00 -0.09 -0.04 7.38 7.16 2j4gB1 PHE 107 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 2j4gB1 ALA 108 H 0.00 0.79 0.01 -0.55 8.40 8.65 2j4gB1 ALA 108 HA -0.21 -0.06 0.39 -0.75 4.34 3.71 2j4gB1 ALA 108 HB3 -0.07 0.01 0.09 -0.04 1.41 1.39 2j4gB1 GLN 109 H -0.12 0.35 -0.47 -0.55 8.47 7.69 2j4gB1 GLN 109 HA -0.09 0.04 0.60 -0.75 4.36 4.16 2j4gB1 GLN 109 HB2 -0.10 0.16 0.11 -0.04 2.15 2.28 2j4gB1 GLN 109 HB3 -0.08 -0.11 -0.00 -0.04 2.02 1.80 2j4gB1 GLN 109 HG2 -0.08 -0.09 0.05 -0.04 2.40 2.23 2j4gB1 GLN 109 HG3 -0.11 0.24 0.11 -0.04 2.39 2.58 2j4gB1 GLN 109 HE21 -0.22 0.17 -0.07 -0.04 6.97 6.81 2j4gB1 GLN 109 HE22 -0.18 0.13 -0.13 -0.04 7.69 7.47 2j4gB1 LEU 110 H -0.19 0.54 -0.10 -0.55 8.37 8.07 2j4gB1 LEU 110 HA -0.10 0.00 0.50 -0.75 4.35 4.00 2j4gB1 LEU 110 HB2 -0.27 0.11 0.15 -0.04 1.64 1.59 2j4gB1 LEU 110 HB3 -0.13 -0.11 0.05 -0.04 1.64 1.41 2j4gB1 LEU 110 HG -0.07 0.25 -0.02 -0.04 1.64 1.76 2j4gB1 LEU 110 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 2j4gB1 LEU 110 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 2j4gB1 LEU 111 H -0.33 0.31 -0.12 -0.55 8.37 7.69 2j4gB1 LEU 111 HA -0.20 0.20 0.43 -0.75 4.35 4.02 2j4gB1 LEU 111 HB2 -0.48 -0.04 -0.01 -0.04 1.64 1.06 2j4gB1 LEU 111 HB3 -0.30 0.12 0.14 -0.04 1.64 1.57 2j4gB1 LEU 111 HG -0.13 -0.13 -0.26 -0.04 1.64 1.08 2j4gB1 LEU 111 HD13 -0.13 0.00 -0.21 -0.04 0.93 0.56 2j4gB1 LEU 111 HD23 -0.13 0.01 0.00 -0.04 0.89 0.73 2j4gB1 LYS 112 H -0.10 0.67 0.38 -0.55 8.42 8.82 2j4gB1 LYS 112 HA -0.07 0.13 0.95 -0.75 4.32 4.58 2j4gB1 LYS 112 HB2 -0.06 0.06 0.10 -0.04 1.87 1.93 2j4gB1 LYS 112 HB3 -0.04 -0.11 -0.02 -0.04 1.79 1.57 2j4gB1 LYS 112 HG2 -0.07 0.21 -0.47 -0.04 1.46 1.09 2j4gB1 LYS 112 HG3 -0.05 -0.05 -0.07 -0.04 1.46 1.25 2j4gB1 LYS 112 HD2 -0.04 -0.13 0.01 -0.04 1.69 1.49 2j4gB1 LYS 112 HD3 -0.05 -0.04 0.11 -0.04 1.68 1.66 2j4gB1 LYS 112 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2j4gB1 LYS 112 HE3 -0.04 -0.11 0.01 -0.04 2.99 2.80 2j4gB1 ASP 113 H -0.04 0.20 0.13 -0.55 8.40 8.14 2j4gB1 ASP 113 HA -0.03 0.02 0.32 -0.75 4.63 4.19 2j4gB1 ASP 113 HB2 -0.03 0.08 -0.22 -0.04 2.71 2.51 2j4gB1 ASP 113 HB3 -0.02 -0.00 0.27 -0.04 2.70 2.90 2j4gB1 GLY 114 H -0.05 0.13 -0.30 -0.55 8.43 7.65 2j4gB1 GLY 114 HA2 -0.05 0.05 0.23 -0.51 4.01 3.74 2j4gB1 GLY 114 HA3 -0.03 0.07 0.48 -0.51 4.01 4.02 2j4gB1 LYS 115 H -0.05 0.42 -0.39 -0.55 8.42 7.85 2j4gB1 LYS 115 HA -0.03 0.08 1.03 -0.75 4.32 4.65 2j4gB1 LYS 115 HB2 -0.03 0.07 -0.01 -0.04 1.87 1.85 2j4gB1 LYS 115 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 2j4gB1 LYS 115 HG2 -0.01 -0.08 -0.11 -0.04 1.46 1.21 2j4gB1 LYS 115 HG3 -0.02 0.01 -0.34 -0.04 1.46 1.07 2j4gB1 LYS 115 HD2 -0.03 0.19 -0.11 -0.04 1.69 1.70 2j4gB1 LYS 115 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 2j4gB1 LYS 115 HE2 -0.01 -0.09 -0.04 -0.04 2.99 2.81 2j4gB1 LYS 115 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 2j4gB1 LEU 116 H -0.03 0.64 0.23 -0.55 8.37 8.65 2j4gB1 LEU 116 HA -0.09 0.32 0.85 -0.75 4.35 4.68 2j4gB1 LEU 116 HB2 -0.02 -0.08 -0.10 -0.04 1.64 1.41 2j4gB1 LEU 116 HB3 -0.04 0.14 -0.03 -0.04 1.64 1.66 2j4gB1 LEU 116 HG -0.16 -0.04 -0.54 -0.04 1.64 0.87 2j4gB1 LEU 116 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 2j4gB1 LEU 116 HD23 -0.45 0.01 -0.18 -0.04 0.89 0.24 2j4gB1 PRO 117 HA -0.01 0.11 0.84 -0.51 4.44 4.87 2j4gB1 PRO 117 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.26 2j4gB1 PRO 117 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2j4gB1 PRO 117 HG2 -0.03 -0.03 -0.04 -0.04 2.03 1.88 2j4gB1 PRO 117 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 2j4gB1 PRO 117 HD2 -0.07 0.05 0.16 -0.04 3.68 3.77 2j4gB1 PRO 117 HD3 -0.06 0.33 0.17 -0.04 3.65 4.04 2j4gB1 GLU 118 H -0.00 0.59 0.25 -0.55 8.60 8.89 2j4gB1 GLU 118 HA 0.01 0.11 0.59 -0.75 4.29 4.24 2j4gB1 GLU 118 HB2 0.01 -0.08 -0.11 -0.04 2.09 1.87 2j4gB1 GLU 118 HB3 0.01 -0.03 0.21 -0.04 1.99 2.14 2j4gB1 GLU 118 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 2j4gB1 GLU 118 HG3 0.02 0.15 0.14 -0.04 2.34 2.61 2j4gB1 VAL 119 H 0.00 0.28 0.37 -0.55 8.24 8.33 2j4gB1 VAL 119 HA 0.00 0.24 1.16 -0.75 4.13 4.78 2j4gB1 VAL 119 HB -0.01 -0.01 -0.01 -0.04 2.12 2.06 2j4gB1 VAL 119 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.59 2j4gB1 VAL 119 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.76 2j4gB1 GLU 120 H 0.00 0.52 0.38 -0.55 8.60 8.95 2j4gB1 GLU 120 HA -0.11 0.28 0.94 -0.75 4.29 4.65 2j4gB1 GLU 120 HB2 0.05 0.01 0.09 -0.04 2.09 2.19 2j4gB1 GLU 120 HB3 0.04 -0.06 0.14 -0.04 1.99 2.08 2j4gB1 GLU 120 HG2 0.10 -0.06 -0.20 -0.04 2.34 2.15 2j4gB1 GLU 120 HG3 0.13 0.10 -0.02 -0.04 2.34 2.52 2j4gB1 ILE 121 H -0.18 0.75 0.40 -0.55 8.25 8.66 2j4gB1 ILE 121 HA -0.01 0.28 1.08 -0.75 4.18 4.78 2j4gB1 ILE 121 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 2j4gB1 ILE 121 HG12 0.01 0.07 0.05 -0.04 1.49 1.58 2j4gB1 ILE 121 HG13 -0.00 -0.13 -0.38 -0.04 1.21 0.65 2j4gB1 ILE 121 HG23 -0.00 0.02 -0.14 -0.04 0.93 0.77 2j4gB1 ILE 121 HD13 0.04 0.01 -0.10 -0.04 0.88 0.80 2j4gB1 LYS 122 H 0.00 0.43 0.24 -0.55 8.42 8.54 2j4gB1 LYS 122 HA 0.03 0.27 1.08 -0.75 4.32 4.95 2j4gB1 LYS 122 HB2 0.09 -0.09 0.17 -0.04 1.87 2.00 2j4gB1 LYS 122 HB3 0.13 0.03 0.12 -0.04 1.79 2.03 2j4gB1 LYS 122 HG2 0.30 0.21 0.10 -0.04 1.46 2.03 2j4gB1 LYS 122 HG3 0.22 -0.12 -0.31 -0.04 1.46 1.21 2j4gB1 LYS 122 HD2 0.11 -0.08 -0.05 -0.04 1.69 1.63 2j4gB1 LYS 122 HD3 0.10 0.02 -0.00 -0.04 1.68 1.76 2j4gB1 LYS 122 HE2 0.10 0.07 0.02 -0.04 2.99 3.14 2j4gB1 LYS 122 HE3 0.13 -0.08 -0.06 -0.04 2.99 2.94 2j4gB1 ASP 123 H -0.25 0.62 0.41 -0.55 8.40 8.63 2j4gB1 ASP 123 HA -0.17 0.03 1.03 -0.75 4.63 4.76 2j4gB1 ASP 123 HB2 -0.29 -0.04 -0.24 -0.04 2.71 2.10 2j4gB1 ASP 123 HB3 -1.17 0.06 -0.05 -0.04 2.70 1.50 2j4gB1 TYR 124 H -0.25 0.32 0.23 -0.55 8.29 8.04 2j4gB1 TYR 124 HA -0.13 0.18 0.37 -0.75 4.56 4.22 2j4gB1 TYR 124 HB2 -0.23 0.13 -0.02 -0.04 3.06 2.89 2j4gB1 TYR 124 HB3 -0.08 0.03 0.01 -0.04 2.98 2.91 2j4gB1 TYR 124 HD2 -0.35 0.14 -0.40 -0.04 7.15 6.49 2j4gB1 TYR 124 HE2 -0.28 0.00 -0.12 -0.04 6.85 6.41 2j4gB1 PRO 125 HA -1.73 0.19 0.84 -0.51 4.44 3.22 2j4gB1 PRO 125 HB2 -0.44 0.21 -0.01 -0.04 2.28 2.01 2j4gB1 PRO 125 HB3 -1.04 0.04 0.12 -0.04 2.02 1.10 2j4gB1 PRO 125 HG2 -0.23 -0.00 0.04 -0.04 2.03 1.80 2j4gB1 PRO 125 HG3 -0.16 0.02 0.07 -0.04 2.03 1.91 2j4gB1 PRO 125 HD2 -0.14 0.12 0.12 -0.04 3.68 3.74 2j4gB1 PRO 125 HD3 -0.41 0.15 0.04 -0.04 3.65 3.38 2j4gB1 SER 126 H -0.56 0.70 0.41 -0.55 8.46 8.47 2j4gB1 SER 126 HA -0.20 0.03 0.66 -0.75 4.49 4.23 2j4gB1 SER 126 HB2 -0.27 0.07 0.06 -0.04 3.95 3.77 2j4gB1 SER 126 HB3 -0.18 -0.18 0.13 -0.04 3.93 3.66 2j4gB1 VAL 127 H -0.26 0.26 0.02 -0.55 8.24 7.71 2j4gB1 VAL 127 HA -0.12 0.23 0.86 -0.75 4.13 4.34 2j4gB1 VAL 127 HB -0.14 0.14 0.06 -0.04 2.12 2.14 2j4gB1 VAL 127 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.60 2j4gB1 VAL 127 HG23 -0.18 0.03 -0.08 -0.04 0.95 0.67 2j4gB1 ARG 128 H -0.13 0.23 0.10 -0.55 8.46 8.11 2j4gB1 ARG 128 HA -0.21 0.05 0.30 -0.75 4.34 3.72 2j4gB1 ARG 128 HB2 -0.20 -0.01 0.17 -0.04 1.90 1.82 2j4gB1 ARG 128 HB3 -0.37 0.22 0.28 -0.04 1.80 1.89 2j4gB1 ARG 128 HG2 -1.22 -0.04 -0.12 -0.04 1.67 0.25 2j4gB1 ARG 128 HG3 -0.33 -0.04 0.04 -0.04 1.67 1.30 2j4gB1 ARG 128 HD2 -0.13 -0.02 0.04 -0.04 3.22 3.07 2j4gB1 ARG 128 HD3 -0.18 0.04 0.05 -0.04 3.22 3.08 2j4gB1 TYR 129 H -0.12 0.48 0.21 -0.55 8.29 8.31 2j4gB1 TYR 129 HA 0.07 0.16 0.88 -0.75 4.56 4.92 2j4gB1 TYR 129 HB2 -0.22 -0.08 0.07 -0.04 3.06 2.78 2j4gB1 TYR 129 HB3 0.11 -0.06 -0.12 -0.04 2.98 2.86 2j4gB1 TYR 129 HD2 0.16 0.03 -0.12 -0.04 7.15 7.18 2j4gB1 TYR 129 HE2 0.15 0.02 -0.07 -0.04 6.85 6.91 2j4gB1 ARG 130 H 0.20 0.17 0.09 -0.55 8.46 8.37 2j4gB1 ARG 130 HA 0.12 0.26 0.94 -0.75 4.34 4.91 2j4gB1 ARG 130 HB2 0.15 0.00 0.22 -0.04 1.90 2.23 2j4gB1 ARG 130 HB3 0.11 0.04 0.01 -0.04 1.80 1.92 2j4gB1 ARG 130 HG2 0.03 -0.04 -0.26 -0.04 1.67 1.36 2j4gB1 ARG 130 HG3 0.05 -0.03 -0.61 -0.04 1.67 1.04 2j4gB1 ARG 130 HD2 0.17 -0.05 -0.27 -0.04 3.22 3.02 2j4gB1 ARG 130 HD3 -0.01 0.08 -0.12 -0.04 3.22 3.13 2j4gB1 GLY 131 H 0.09 0.50 0.26 -0.55 8.43 8.74 2j4gB1 GLY 131 HA2 -0.07 0.07 0.34 -0.51 4.01 3.84 2j4gB1 GLY 131 HA3 -0.02 0.30 0.67 -0.51 4.01 4.46 2j4gB1 VAL 132 H -0.10 0.55 0.25 -0.55 8.24 8.39 2j4gB1 VAL 132 HA -0.06 0.21 0.96 -0.75 4.13 4.48 2j4gB1 VAL 132 HB 0.06 -0.02 0.09 -0.04 2.12 2.21 2j4gB1 VAL 132 HG13 0.28 -0.01 -0.21 -0.04 0.97 0.98 2j4gB1 VAL 132 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.71 2j4gB1 VAL 133 H -0.29 0.47 -0.00 -0.55 8.24 7.87 2j4gB1 VAL 133 HA -0.40 0.24 0.71 -0.75 4.13 3.93 2j4gB1 VAL 133 HB -0.50 0.01 -0.13 -0.04 2.12 1.45 2j4gB1 VAL 133 HG13 -1.25 -0.03 -0.19 -0.04 0.97 -0.54 2j4gB1 VAL 133 HG23 -0.77 -0.01 -0.38 -0.04 0.95 -0.25 2j4gB1 GLU 134 H -0.49 0.53 0.01 -0.55 8.60 8.11 2j4gB1 GLU 134 HA -0.71 0.08 0.64 -0.75 4.29 3.55 2j4gB1 GLU 134 HB2 -0.52 0.05 0.07 -0.04 2.09 1.64 2j4gB1 GLU 134 HB3 -0.66 -0.08 0.25 -0.04 1.99 1.46 2j4gB1 GLU 134 HG2 -1.25 -0.03 -0.10 -0.04 2.34 0.91 2j4gB1 GLU 134 HG3 -1.49 0.05 -0.01 -0.04 2.34 0.85 2j4gB1 GLY 135 H -0.50 0.34 -0.09 -0.55 8.43 7.62 2j4gB1 GLY 135 HA2 -0.50 0.49 0.68 -0.51 4.01 4.17 2j4gB1 GLY 135 HA3 -0.33 -0.00 0.10 -0.51 4.01 3.27 2j4gB1 PHE 136 H -1.03 0.05 -0.12 -0.55 8.34 6.69 2j4gB1 PHE 136 HA -0.13 0.10 0.50 -0.75 4.62 4.34 2j4gB1 PHE 136 HB2 -0.08 0.03 0.05 -0.04 3.15 3.10 2j4gB1 PHE 136 HB3 -0.15 0.08 -0.01 -0.04 3.06 2.94 2j4gB1 PHE 136 HD2 -0.26 0.10 -0.42 -0.04 7.28 6.65 2j4gB1 PHE 136 HE2 -0.76 0.12 -0.34 -0.04 7.38 6.36 2j4gB1 PHE 136 HZ -0.91 -0.07 -0.05 -0.04 7.32 6.24 2j4gB1 TYR 137 H 0.23 0.10 0.13 -0.55 8.29 8.20 2j4gB1 TYR 137 HA 0.00 0.08 0.72 -0.75 4.56 4.60 2j4gB1 TYR 137 HB2 -0.02 -0.01 0.07 -0.04 3.06 3.06 2j4gB1 TYR 137 HB3 -0.04 0.02 0.02 -0.04 2.98 2.94 2j4gB1 TYR 137 HD2 -0.01 -0.04 0.00 -0.04 7.15 7.06 2j4gB1 TYR 137 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 2j4gB1 GLY 138 H 0.19 0.13 0.07 -0.55 8.43 8.26 2j4gB1 GLY 138 HA2 0.18 0.03 0.30 -0.51 4.01 4.01 2j4gB1 GLY 138 HA3 0.17 0.17 0.73 -0.51 4.01 4.57 2j4gB1 THR 139 H 0.12 0.10 0.08 -0.55 8.28 8.04 2j4gB1 THR 139 HA 0.13 0.07 0.34 -0.75 4.39 4.17 2j4gB1 THR 139 HB 0.11 -0.04 0.11 -0.04 4.32 4.46 2j4gB1 THR 139 HG23 0.13 0.06 -0.08 -0.04 1.22 1.28 2j4gB1 PRO 140 HA 0.05 0.02 0.38 -0.51 4.44 4.38 2j4gB1 PRO 140 HB2 0.11 0.08 -0.09 -0.04 2.28 2.35 2j4gB1 PRO 140 HB3 -0.10 -0.01 0.07 -0.04 2.02 1.94 2j4gB1 PRO 140 HG2 0.08 0.03 -0.06 -0.04 2.03 2.03 2j4gB1 PRO 140 HG3 -0.03 -0.04 -0.04 -0.04 2.03 1.88 2j4gB1 PRO 140 HD2 0.12 0.05 0.13 -0.04 3.68 3.93 2j4gB1 PRO 140 HD3 0.09 0.15 0.18 -0.04 3.65 4.03 2j4gB1 TRP 141 H 0.20 0.06 0.12 -0.55 7.97 7.79 2j4gB1 TRP 141 HA 0.11 0.05 0.35 -0.75 4.62 4.37 2j4gB1 TRP 141 HB2 0.13 -0.01 0.08 -0.04 3.23 3.39 2j4gB1 TRP 141 HB3 0.08 -0.01 -0.04 -0.04 3.23 3.22 2j4gB1 TRP 141 HD1 0.12 0.17 -0.01 -0.04 7.22 7.46 2j4gB1 TRP 141 HE1 -0.09 0.15 -0.34 -0.04 10.20 9.88 2j4gB1 TRP 141 HE3 0.12 -0.01 -0.08 -0.04 7.59 7.58 2j4gB1 TRP 141 HZ2 0.06 0.05 -0.13 -0.04 7.44 7.38 2j4gB1 TRP 141 HZ3 0.28 0.03 -0.10 -0.04 7.13 7.30 2j4gB1 TRP 141 HH2 0.19 0.04 -0.10 -0.04 7.19 7.28 2j4gB1 SER 142 H 0.19 0.04 0.18 -0.55 8.46 8.32 2j4gB1 SER 142 HA 0.18 0.20 0.51 -0.75 4.49 4.63 2j4gB1 SER 142 HB2 0.10 -0.02 0.18 -0.04 3.95 4.17 2j4gB1 SER 142 HB3 0.10 0.15 0.16 -0.04 3.93 4.30 2j4gB1 HIS 143 H 0.22 0.18 0.16 -0.55 8.41 8.42 2j4gB1 HIS 143 HA 0.11 0.17 0.48 -0.75 4.63 4.64 2j4gB1 HIS 143 HB2 0.07 0.05 0.13 -0.04 3.26 3.48 2j4gB1 HIS 143 HB3 0.04 -0.05 0.13 -0.04 3.20 3.29 2j4gB1 HIS 143 HD2 0.01 -0.01 -0.10 -0.04 6.97 6.82 2j4gB1 HIS 143 HE1 -0.01 0.31 0.12 -0.04 7.75 8.11 2j4gB1 GLN 144 H 0.09 0.09 -0.04 -0.55 8.47 8.06 2j4gB1 GLN 144 HA -0.11 0.14 0.43 -0.75 4.36 4.07 2j4gB1 GLN 144 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.12 2j4gB1 GLN 144 HB3 -0.04 0.07 -0.00 -0.04 2.02 2.00 2j4gB1 GLN 144 HG2 0.07 -0.06 0.05 -0.04 2.40 2.42 2j4gB1 GLN 144 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 2j4gB1 GLN 144 HE21 0.05 0.07 -0.02 -0.04 6.97 7.03 2j4gB1 GLN 144 HE22 0.12 -0.03 -0.02 -0.04 7.69 7.71 2j4gB1 ALA 145 H -0.04 0.00 -0.37 -0.55 8.40 7.45 2j4gB1 ALA 145 HA -0.21 0.07 0.40 -0.75 4.34 3.85 2j4gB1 ALA 145 HB3 -0.24 0.01 0.06 -0.04 1.41 1.20 2j4gB1 ARG 146 H -0.03 0.46 -0.29 -0.55 8.46 8.05 2j4gB1 ARG 146 HA -0.11 0.01 0.40 -0.75 4.34 3.89 2j4gB1 ARG 146 HB2 -0.02 0.13 0.13 -0.04 1.90 2.10 2j4gB1 ARG 146 HB3 -0.00 0.00 -0.04 -0.04 1.80 1.72 2j4gB1 ARG 146 HG2 0.46 -0.05 -0.04 -0.04 1.67 2.00 2j4gB1 ARG 146 HG3 0.33 0.05 -0.07 -0.04 1.67 1.94 2j4gB1 ARG 146 HD2 0.33 -0.02 -0.13 -0.04 3.22 3.36 2j4gB1 ARG 146 HD3 0.44 -0.01 -0.05 -0.04 3.22 3.56 2j4gB1 LEU 147 H -0.24 0.45 -0.09 -0.55 8.37 7.95 2j4gB1 LEU 147 HA -0.18 0.06 0.42 -0.75 4.35 3.89 2j4gB1 LEU 147 HB2 -0.18 0.05 0.15 -0.04 1.64 1.63 2j4gB1 LEU 147 HB3 -0.13 0.02 -0.01 -0.04 1.64 1.48 2j4gB1 LEU 147 HG -0.56 0.09 0.02 -0.04 1.64 1.15 2j4gB1 LEU 147 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 2j4gB1 LEU 147 HD23 -0.15 0.00 -0.06 -0.04 0.89 0.64 2j4gB1 SER 148 H -0.19 0.42 -0.23 -0.55 8.46 7.92 2j4gB1 SER 148 HA -0.13 0.05 0.41 -0.75 4.49 4.07 2j4gB1 SER 148 HB2 -0.16 0.01 0.11 -0.04 3.95 3.87 2j4gB1 SER 148 HB3 -0.25 0.10 0.08 -0.04 3.93 3.81 2j4gB1 GLN 149 H -0.33 0.43 -0.18 -0.55 8.47 7.84 2j4gB1 GLN 149 HA -0.37 0.01 0.40 -0.75 4.36 3.64 2j4gB1 GLN 149 HB2 -0.42 0.12 0.13 -0.04 2.15 1.95 2j4gB1 GLN 149 HB3 -0.65 -0.03 -0.06 -0.04 2.02 1.24 2j4gB1 GLN 149 HG2 -0.61 0.20 -0.03 -0.04 2.40 1.92 2j4gB1 GLN 149 HG3 -0.76 -0.09 -0.10 -0.04 2.39 1.40 2j4gB1 GLN 149 HE21 -0.42 0.15 -0.18 -0.04 6.97 6.48 2j4gB1 GLN 149 HE22 -0.61 -0.10 -0.26 -0.04 7.69 6.68 2j4gB1 LEU 150 H -0.38 0.52 -0.17 -0.55 8.37 7.80 2j4gB1 LEU 150 HA -0.52 0.02 0.31 -0.75 4.35 3.40 2j4gB1 LEU 150 HB2 -0.15 0.09 0.00 -0.04 1.64 1.54 2j4gB1 LEU 150 HB3 -0.08 0.03 -0.09 -0.04 1.64 1.45 2j4gB1 LEU 150 HG -0.34 0.16 0.03 -0.04 1.64 1.44 2j4gB1 LEU 150 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.76 2j4gB1 LEU 150 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 2j4gB1 LYS 151 H -0.13 0.36 -0.19 -0.55 8.42 7.91 2j4gB1 LYS 151 HA 0.01 0.09 0.59 -0.75 4.32 4.26 2j4gB1 LYS 151 HB2 -0.02 0.09 0.09 -0.04 1.87 1.98 2j4gB1 LYS 151 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 2j4gB1 LYS 151 HG2 -0.02 0.00 0.02 -0.04 1.46 1.43 2j4gB1 LYS 151 HG3 -0.06 0.01 0.03 -0.04 1.46 1.40 2j4gB1 LYS 151 HD2 -0.07 -0.01 -0.06 -0.04 1.69 1.51 2j4gB1 LYS 151 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 2j4gB1 LYS 151 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2j4gB1 LYS 151 HE3 -0.07 0.05 -0.03 -0.04 2.99 2.90 2j4gB1 PHE 152 H 0.01 0.34 -0.27 -0.55 8.34 7.87 2j4gB1 PHE 152 HA 0.01 0.06 0.39 -0.75 4.62 4.33 2j4gB1 PHE 152 HB2 -0.08 0.04 0.12 -0.04 3.15 3.19 2j4gB1 PHE 152 HB3 -0.04 0.09 0.11 -0.04 3.06 3.17 2j4gB1 PHE 152 HD2 0.14 0.00 -0.09 -0.04 7.28 7.30 2j4gB1 PHE 152 HE2 0.15 -0.02 -0.07 -0.04 7.38 7.40 2j4gB1 PHE 152 HZ 0.21 0.03 -0.03 -0.04 7.32 7.49 2j4gB1 TYR 153 H 0.01 0.45 -0.12 -0.55 8.29 8.08 2j4gB1 TYR 153 HA 0.04 -0.01 0.38 -0.75 4.56 4.22 2j4gB1 TYR 153 HB2 0.10 0.13 0.01 -0.04 3.06 3.25 2j4gB1 TYR 153 HB3 0.12 0.03 -0.04 -0.04 2.98 3.05 2j4gB1 TYR 153 HD2 0.19 -0.02 -0.17 -0.04 7.15 7.12 2j4gB1 TYR 153 HE2 0.19 -0.08 -0.08 -0.04 6.85 6.84 2j4gB1 GLY 154 H 0.15 0.31 -0.25 -0.55 8.43 8.10 2j4gB1 GLY 154 HA2 0.32 0.20 0.52 -0.51 4.01 4.54 2j4gB1 GLY 154 HA3 0.26 0.02 0.37 -0.51 4.01 4.15 2j4gB1 LYS 155 H 0.04 0.45 -0.06 -0.55 8.42 8.30 2j4gB1 LYS 155 HA -0.09 -0.00 0.45 -0.75 4.32 3.93 2j4gB1 LYS 155 HB2 -0.13 0.11 0.15 -0.04 1.87 1.96 2j4gB1 LYS 155 HB3 -0.14 -0.01 0.02 -0.04 1.79 1.62 2j4gB1 LYS 155 HG2 -0.04 -0.04 0.08 -0.04 1.46 1.41 2j4gB1 LYS 155 HG3 0.01 0.14 0.11 -0.04 1.46 1.68 2j4gB1 LYS 155 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.61 2j4gB1 LYS 155 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 2j4gB1 LYS 155 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 2j4gB1 LYS 155 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2j4gB1 ASN 156 H -0.13 0.21 -0.62 -0.55 8.53 7.44 2j4gB1 ASN 156 HA -0.36 0.26 0.73 -0.75 4.76 4.64 2j4gB1 ASN 156 HB2 -0.26 0.03 0.03 -0.04 2.88 2.63 2j4gB1 ASN 156 HB3 -0.33 -0.10 0.07 -0.04 2.79 2.40 2j4gB1 ASN 156 HD21 -0.92 -0.09 -0.07 -0.04 7.03 5.91 2j4gB1 ASN 156 HD22 -0.97 0.45 0.03 -0.04 7.74 7.20 2j4gB1 LYS 157 H -0.11 0.45 -0.23 -0.55 8.42 7.99 2j4gB1 LYS 157 HA -0.30 0.04 0.29 -0.75 4.32 3.60 2j4gB1 LYS 157 HB2 -0.75 0.14 -0.03 -0.04 1.87 1.20 2j4gB1 LYS 157 HB3 -1.32 -0.10 0.11 -0.04 1.79 0.44 2j4gB1 LYS 157 HG2 -0.81 -0.01 -0.08 -0.04 1.46 0.53 2j4gB1 LYS 157 HG3 -0.69 0.07 -0.42 -0.04 1.46 0.38 2j4gB1 LYS 157 HD2 -1.92 0.03 -0.16 -0.04 1.69 -0.40 2j4gB1 LYS 157 HD3 -2.43 -0.07 -0.09 -0.04 1.68 -0.95 2j4gB1 LYS 157 HE2 -0.41 -0.12 -0.15 -0.04 2.99 2.27 2j4gB1 LYS 157 HE3 -0.46 -0.01 -0.02 -0.04 2.99 2.46 2j4gB1 MET 158 H 0.05 0.44 -0.12 -0.55 8.47 8.29 2j4gB1 MET 158 HA 0.11 0.15 0.99 -0.75 4.52 5.02 2j4gB1 MET 158 HB2 0.02 -0.12 0.08 -0.04 2.15 2.08 2j4gB1 MET 158 HB3 -0.00 0.05 0.13 -0.04 2.03 2.17 2j4gB1 MET 158 HG2 0.02 0.05 -0.12 -0.04 2.63 2.54 2j4gB1 MET 158 HG3 -0.00 0.06 -0.08 -0.04 2.56 2.49 2j4gB1 MET 158 HE3 0.08 0.03 -0.13 -0.04 2.10 2.04 2j4gB1 ASN 159 H 0.20 0.32 0.31 -0.55 8.53 8.82 2j4gB1 ASN 159 HA 0.26 0.34 0.87 -0.75 4.76 5.47 2j4gB1 ASN 159 HB2 0.27 -0.07 0.22 -0.04 2.88 3.26 2j4gB1 ASN 159 HB3 0.40 0.09 -0.00 -0.04 2.79 3.24 2j4gB1 ASN 159 HD21 0.17 0.46 0.28 -0.04 7.03 7.90 2j4gB1 ASN 159 HD22 0.25 -0.08 0.09 -0.04 7.74 7.96 2j4gB1 THR 160 H 0.15 0.37 -0.06 -0.55 8.28 8.19 2j4gB1 THR 160 HA 0.14 0.23 0.85 -0.75 4.39 4.86 2j4gB1 THR 160 HB 0.14 -0.06 -0.38 -0.04 4.32 3.99 2j4gB1 THR 160 HG23 0.10 -0.01 -0.36 -0.04 1.22 0.91 2j4gB1 TYR 161 H 0.16 0.71 0.09 -0.55 8.29 8.70 2j4gB1 TYR 161 HA 0.02 0.17 0.63 -0.75 4.56 4.63 2j4gB1 TYR 161 HB2 0.36 0.05 -0.04 -0.04 3.06 3.38 2j4gB1 TYR 161 HB3 0.06 0.01 0.03 -0.04 2.98 3.04 2j4gB1 TYR 161 HD2 -0.08 0.01 -0.08 -0.04 7.15 6.95 2j4gB1 TYR 161 HE2 0.10 -0.04 -0.11 -0.04 6.85 6.75 2j4gB1 ILE 162 H -0.27 0.70 0.20 -0.55 8.25 8.33 2j4gB1 ILE 162 HA -0.42 0.25 0.96 -0.75 4.18 4.21 2j4gB1 ILE 162 HB -0.30 -0.13 0.03 -0.04 1.89 1.45 2j4gB1 ILE 162 HG12 -0.12 0.04 -0.24 -0.04 1.49 1.13 2j4gB1 ILE 162 HG13 -0.10 0.01 -0.25 -0.04 1.21 0.84 2j4gB1 ILE 162 HG23 -0.16 0.01 -0.31 -0.04 0.93 0.43 2j4gB1 ILE 162 HD13 -0.03 -0.01 -0.27 -0.04 0.88 0.53 2j4gB1 TYR 163 H -0.61 0.80 0.24 -0.55 8.29 8.17 2j4gB1 TYR 163 HA -0.76 -0.01 0.67 -0.75 4.56 3.71 2j4gB1 TYR 163 HB2 -0.91 -0.01 -0.00 -0.04 3.06 2.10 2j4gB1 TYR 163 HB3 -0.40 0.02 0.21 -0.04 2.98 2.77 2j4gB1 TYR 163 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 2j4gB1 TYR 163 HE2 0.36 -0.01 -0.06 -0.04 6.85 7.11 2j4gB1 GLY 164 H -0.85 0.31 0.14 -0.55 8.43 7.48 2j4gB1 GLY 164 HA2 -1.37 0.14 0.46 -0.51 4.01 2.73 2j4gB1 GLY 164 HA3 -0.62 -0.06 0.15 -0.51 4.01 2.97 2j4gB1 PRO 165 HA -0.79 0.07 0.25 -0.51 4.44 3.46 2j4gB1 PRO 165 HB2 -0.34 -0.11 0.02 -0.04 2.28 1.80 2j4gB1 PRO 165 HB3 -0.67 0.01 0.03 -0.04 2.02 1.36 2j4gB1 PRO 165 HG2 -0.50 0.02 0.06 -0.04 2.03 1.58 2j4gB1 PRO 165 HG3 -0.77 0.01 0.09 -0.04 2.03 1.31 2j4gB1 PRO 165 HD2 -0.81 0.09 0.09 -0.04 3.68 3.00 2j4gB1 PRO 165 HD3 -1.61 0.02 0.10 -0.04 3.65 2.12 2j4gB1 LYS 166 H -0.49 0.49 0.06 -0.55 8.42 7.93 2j4gB1 LYS 166 HA -0.23 0.10 0.20 -0.75 4.32 3.63 2j4gB1 LYS 166 HB2 -0.53 -0.06 0.06 -0.04 1.87 1.30 2j4gB1 LYS 166 HB3 -0.38 -0.03 0.01 -0.04 1.79 1.34 2j4gB1 LYS 166 HG2 -0.58 0.16 -0.21 -0.04 1.46 0.78 2j4gB1 LYS 166 HG3 -1.67 -0.10 -0.18 -0.04 1.46 -0.53 2j4gB1 LYS 166 HD2 -0.49 -0.03 -0.03 -0.04 1.69 1.09 2j4gB1 LYS 166 HD3 -0.55 0.02 -0.09 -0.04 1.68 1.03 2j4gB1 LYS 166 HE2 -0.41 -0.07 -0.10 -0.04 2.99 2.37 2j4gB1 LYS 166 HE3 -0.44 0.03 -0.11 -0.04 2.99 2.43 2j4gB1 ASP 167 H -0.14 0.08 -0.38 -0.55 8.40 7.40 2j4gB1 ASP 167 HA 0.05 0.18 0.47 -0.75 4.63 4.58 2j4gB1 ASP 167 HB2 0.04 0.19 0.03 -0.04 2.71 2.93 2j4gB1 ASP 167 HB3 0.08 -0.02 0.08 -0.04 2.70 2.80 2j4gB1 ASP 168 H -0.02 0.42 -0.31 -0.55 8.40 7.93 2j4gB1 ASP 168 HA 0.15 0.12 0.72 -0.75 4.63 4.86 2j4gB1 ASP 168 HB2 0.13 -0.02 0.07 -0.04 2.71 2.84 2j4gB1 ASP 168 HB3 0.10 0.20 0.12 -0.04 2.70 3.08 2j4gB1 PRO 169 HA -0.01 0.14 0.25 -0.51 4.44 4.31 2j4gB1 PRO 169 HB2 -0.37 0.01 -0.07 -0.04 2.28 1.81 2j4gB1 PRO 169 HB3 -0.09 0.06 0.05 -0.04 2.02 2.00 2j4gB1 PRO 169 HG2 -0.20 -0.01 0.03 -0.04 2.03 1.81 2j4gB1 PRO 169 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2j4gB1 PRO 169 HD2 0.18 0.01 0.25 -0.04 3.68 4.08 2j4gB1 PRO 169 HD3 0.08 0.36 0.29 -0.04 3.65 4.33 2j4gB1 TYR 170 H 0.15 0.05 -0.27 -0.55 8.29 7.68 2j4gB1 TYR 170 HA -0.00 0.32 0.39 -0.75 4.56 4.52 2j4gB1 TYR 170 HB2 -0.86 -0.09 -0.04 -0.04 3.06 2.03 2j4gB1 TYR 170 HB3 -0.72 0.16 0.03 -0.04 2.98 2.40 2j4gB1 TYR 170 HD2 -0.09 0.14 -0.10 -0.04 7.15 7.06 2j4gB1 TYR 170 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 2j4gB1 HIS 171 H 0.32 0.21 -0.45 -0.55 8.41 7.94 2j4gB1 HIS 171 HA 0.29 0.20 0.80 -0.75 4.63 5.16 2j4gB1 HIS 171 HB2 0.27 -0.02 -0.02 -0.04 3.26 3.44 2j4gB1 HIS 171 HB3 0.12 0.08 0.03 -0.04 3.20 3.38 2j4gB1 HIS 171 HD2 -0.15 0.11 -0.37 -0.04 6.97 6.52 2j4gB1 HIS 171 HE1 -0.64 -0.11 -0.46 -0.04 7.75 6.50 2j4gB1 SER 172 H 0.15 0.25 -0.04 -0.55 8.46 8.27 2j4gB1 SER 172 HA -0.01 0.27 0.84 -0.75 4.49 4.84 2j4gB1 SER 172 HB2 0.10 0.05 -0.02 -0.04 3.95 4.04 2j4gB1 SER 172 HB3 0.11 0.08 0.04 -0.04 3.93 4.12 2j4gB1 ALA 173 H 0.19 0.16 0.15 -0.55 8.40 8.36 2j4gB1 ALA 173 HA 0.33 -0.03 0.38 -0.75 4.34 4.27 2j4gB1 ALA 173 HB3 0.18 0.01 0.06 -0.04 1.41 1.61 2j4gB1 PRO 174 HA -0.07 0.02 0.37 -0.51 4.44 4.24 2j4gB1 PRO 174 HB2 -0.14 0.03 -0.06 -0.04 2.28 2.07 2j4gB1 PRO 174 HB3 -0.11 -0.00 0.08 -0.04 2.02 1.95 2j4gB1 PRO 174 HG2 -0.07 0.03 0.10 -0.04 2.03 2.04 2j4gB1 PRO 174 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 2j4gB1 PRO 174 HD2 -0.05 0.10 0.24 -0.04 3.68 3.93 2j4gB1 PRO 174 HD3 -0.00 0.16 0.39 -0.04 3.65 4.15 2j4gB1 ASN 175 H -0.03 0.63 0.24 -0.55 8.53 8.82 2j4gB1 ASN 175 HA -0.23 -0.03 -0.25 -0.75 4.76 3.50 2j4gB1 ASN 175 HB2 -0.26 0.12 0.00 -0.04 2.88 2.70 2j4gB1 ASN 175 HB3 -0.53 -0.00 -0.10 -0.04 2.79 2.11 2j4gB1 ASN 175 HD21 -0.16 -0.03 -0.03 -0.04 7.03 6.77 2j4gB1 ASN 175 HD22 -0.48 -0.01 -0.08 -0.04 7.74 7.14 2j4gB1 TRP 176 H 0.13 0.20 -0.09 -0.55 7.97 7.66 2j4gB1 TRP 176 HA 0.13 0.35 0.35 -0.75 4.62 4.70 2j4gB1 TRP 176 HB2 0.04 -0.01 -0.14 -0.04 3.23 3.08 2j4gB1 TRP 176 HB3 -0.04 0.10 -0.50 -0.04 3.23 2.75 2j4gB1 TRP 176 HD1 -0.07 -0.07 -0.54 -0.04 7.22 6.50 2j4gB1 TRP 176 HE1 -0.11 -0.06 -0.08 -0.04 10.20 9.92 2j4gB1 TRP 176 HE3 0.01 0.10 -0.45 -0.04 7.59 7.21 2j4gB1 TRP 176 HZ2 -0.15 -0.09 -0.06 -0.04 7.44 7.10 2j4gB1 TRP 176 HZ3 -0.08 -0.01 -0.20 -0.04 7.13 6.79 2j4gB1 TRP 176 HH2 -0.11 -0.00 0.03 -0.04 7.19 7.06 2j4gB1 ARG 177 H -0.72 0.13 -0.21 -0.55 8.46 7.11 2j4gB1 ARG 177 HA -0.37 0.07 0.41 -0.75 4.34 3.70 2j4gB1 ARG 177 HB2 -0.57 0.01 0.03 -0.04 1.90 1.33 2j4gB1 ARG 177 HB3 -0.42 -0.04 -0.04 -0.04 1.80 1.26 2j4gB1 ARG 177 HG2 -1.16 -0.05 -0.01 -0.04 1.67 0.40 2j4gB1 ARG 177 HG3 -2.66 0.01 -0.02 -0.04 1.67 -1.04 2j4gB1 ARG 177 HD2 -0.59 0.09 0.03 -0.04 3.22 2.70 2j4gB1 ARG 177 HD3 -0.44 -0.05 -0.02 -0.04 3.22 2.67 2j4gB1 LEU 178 H -0.08 0.22 -0.27 -0.55 8.37 7.70 2j4gB1 LEU 178 HA -0.01 0.06 0.60 -0.75 4.35 4.24 2j4gB1 LEU 178 HB2 0.10 0.11 0.11 -0.04 1.64 1.92 2j4gB1 LEU 178 HB3 0.22 0.15 -0.10 -0.04 1.64 1.86 2j4gB1 LEU 178 HG 0.06 0.00 0.00 -0.04 1.64 1.66 2j4gB1 LEU 178 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.72 2j4gB1 LEU 178 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 2j4gB1 PRO 179 HA 0.01 0.13 0.61 -0.51 4.44 4.68 2j4gB1 PRO 179 HB2 -0.02 0.04 -0.07 -0.04 2.28 2.18 2j4gB1 PRO 179 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2j4gB1 PRO 179 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.01 2j4gB1 PRO 179 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2j4gB1 PRO 179 HD2 0.00 0.01 0.16 -0.04 3.68 3.81 2j4gB1 PRO 179 HD3 -0.00 0.15 0.23 -0.04 3.65 3.98 2j4gB1 TYR 180 H 0.09 0.10 0.11 -0.55 8.29 8.04 2j4gB1 TYR 180 HA -0.78 0.08 0.42 -0.75 4.56 3.52 2j4gB1 TYR 180 HB2 -0.20 -0.01 0.07 -0.04 3.06 2.88 2j4gB1 TYR 180 HB3 -0.22 -0.08 -0.08 -0.04 2.98 2.56 2j4gB1 TYR 180 HD2 -0.15 -0.05 0.01 -0.04 7.15 6.91 2j4gB1 TYR 180 HE2 0.15 0.02 -0.06 -0.04 6.85 6.92 2j4gB1 PRO 181 HA -0.08 0.15 0.51 -0.51 4.44 4.51 2j4gB1 PRO 181 HB2 -0.04 -0.18 0.02 -0.04 2.28 2.03 2j4gB1 PRO 181 HB3 -0.03 0.05 0.15 -0.04 2.02 2.15 2j4gB1 PRO 181 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 2j4gB1 PRO 181 HG3 -0.07 0.13 0.10 -0.04 2.03 2.14 2j4gB1 PRO 181 HD2 -0.38 -0.02 0.19 -0.04 3.68 3.43 2j4gB1 PRO 181 HD3 -1.42 0.27 0.19 -0.04 3.65 2.65 2j4gB1 ASP 182 H -0.03 0.16 0.15 -0.55 8.40 8.14 2j4gB1 ASP 182 HA -0.04 0.16 0.28 -0.75 4.63 4.28 2j4gB1 ASP 182 HB2 -0.02 -0.06 0.13 -0.04 2.71 2.72 2j4gB1 ASP 182 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.65 2j4gB1 LYS 183 H -0.02 0.07 -0.15 -0.55 8.42 7.77 2j4gB1 LYS 183 HA -0.04 0.11 0.36 -0.75 4.32 3.99 2j4gB1 LYS 183 HB2 -0.02 0.03 0.09 -0.04 1.87 1.94 2j4gB1 LYS 183 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.78 2j4gB1 LYS 183 HG2 -0.04 0.01 -0.25 -0.04 1.46 1.13 2j4gB1 LYS 183 HG3 -0.04 0.03 0.00 -0.04 1.46 1.41 2j4gB1 LYS 183 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 2j4gB1 LYS 183 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 2j4gB1 LYS 183 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2j4gB1 LYS 183 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2j4gB1 GLU 184 H -0.01 0.08 -0.13 -0.55 8.60 7.99 2j4gB1 GLU 184 HA -0.03 0.02 0.44 -0.75 4.29 3.97 2j4gB1 GLU 184 HB2 0.07 0.09 0.05 -0.04 2.09 2.26 2j4gB1 GLU 184 HB3 0.16 0.05 -0.05 -0.04 1.99 2.10 2j4gB1 GLU 184 HG2 0.24 0.05 0.03 -0.04 2.34 2.61 2j4gB1 GLU 184 HG3 0.11 -0.01 0.04 -0.04 2.34 2.44 2j4gB1 ALA 185 H -0.05 0.64 -0.25 -0.55 8.40 8.18 2j4gB1 ALA 185 HA -0.24 0.02 0.56 -0.75 4.34 3.93 2j4gB1 ALA 185 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.33 2j4gB1 ALA 186 H -0.09 0.64 -0.04 -0.55 8.40 8.37 2j4gB1 ALA 186 HA -0.09 0.07 0.52 -0.75 4.34 4.07 2j4gB1 ALA 186 HB3 -0.07 0.01 0.13 -0.04 1.41 1.43 2j4gB1 GLN 187 H -0.14 0.34 -0.27 -0.55 8.47 7.85 2j4gB1 GLN 187 HA -0.21 0.04 0.51 -0.75 4.36 3.95 2j4gB1 GLN 187 HB2 -0.15 0.15 0.20 -0.04 2.15 2.31 2j4gB1 GLN 187 HB3 -0.31 -0.07 0.02 -0.04 2.02 1.61 2j4gB1 GLN 187 HG2 -0.55 -0.03 0.01 -0.04 2.40 1.78 2j4gB1 GLN 187 HG3 -0.20 0.21 0.01 -0.04 2.39 2.37 2j4gB1 GLN 187 HE21 -0.08 -0.05 0.00 -0.04 6.97 6.79 2j4gB1 GLN 187 HE22 -0.32 0.02 -0.01 -0.04 7.69 7.35 2j4gB1 LEU 188 H -0.20 0.52 -0.01 -0.55 8.37 8.13 2j4gB1 LEU 188 HA -0.17 -0.01 0.56 -0.75 4.35 3.98 2j4gB1 LEU 188 HB2 -0.42 0.08 0.20 -0.04 1.64 1.46 2j4gB1 LEU 188 HB3 -0.52 0.01 0.02 -0.04 1.64 1.11 2j4gB1 LEU 188 HG -0.37 0.09 0.06 -0.04 1.64 1.38 2j4gB1 LEU 188 HD13 -1.29 -0.01 -0.04 -0.04 0.93 -0.45 2j4gB1 LEU 188 HD23 -0.35 -0.02 -0.02 -0.04 0.89 0.47 2j4gB1 GLN 189 H -0.22 0.57 0.04 -0.55 8.47 8.31 2j4gB1 GLN 189 HA -0.22 0.28 0.63 -0.75 4.36 4.30 2j4gB1 GLN 189 HB2 -0.15 0.08 0.24 -0.04 2.15 2.28 2j4gB1 GLN 189 HB3 -0.11 0.07 0.15 -0.04 2.02 2.09 2j4gB1 GLN 189 HG2 -0.09 -0.07 -0.07 -0.04 2.40 2.14 2j4gB1 GLN 189 HG3 -0.11 0.14 0.13 -0.04 2.39 2.50 2j4gB1 GLN 189 HE21 -0.06 -0.06 0.02 -0.04 6.97 6.83 2j4gB1 GLN 189 HE22 -0.07 0.00 0.04 -0.04 7.69 7.63 2j4gB1 GLU 190 H -0.07 0.34 -0.40 -0.55 8.60 7.92 2j4gB1 GLU 190 HA -0.04 0.02 0.50 -0.75 4.29 4.02 2j4gB1 GLU 190 HB2 0.00 0.14 0.19 -0.04 2.09 2.38 2j4gB1 GLU 190 HB3 0.17 0.04 0.13 -0.04 1.99 2.28 2j4gB1 GLU 190 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 2j4gB1 GLU 190 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 2j4gB1 LEU 191 H 0.01 0.51 0.00 -0.55 8.37 8.35 2j4gB1 LEU 191 HA -0.01 -0.03 0.42 -0.75 4.35 3.97 2j4gB1 LEU 191 HB2 -0.08 0.14 0.18 -0.04 1.64 1.83 2j4gB1 LEU 191 HB3 0.30 -0.05 -0.03 -0.04 1.64 1.81 2j4gB1 LEU 191 HG 0.21 0.22 0.10 -0.04 1.64 2.13 2j4gB1 LEU 191 HD13 0.37 -0.03 -0.03 -0.04 0.93 1.20 2j4gB1 LEU 191 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 2j4gB1 VAL 192 H -0.34 0.75 -0.08 -0.55 8.24 8.02 2j4gB1 VAL 192 HA -0.17 -0.06 0.45 -0.75 4.13 3.59 2j4gB1 VAL 192 HB -0.28 0.20 0.22 -0.04 2.12 2.22 2j4gB1 VAL 192 HG13 -0.16 -0.05 -0.11 -0.04 0.97 0.60 2j4gB1 VAL 192 HG23 -0.77 -0.00 -0.07 -0.04 0.95 0.06 2j4gB1 ALA 193 H -0.11 0.62 -0.02 -0.55 8.40 8.34 2j4gB1 ALA 193 HA -0.07 0.01 0.45 -0.75 4.34 3.98 2j4gB1 ALA 193 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2j4gB1 VAL 194 H -0.05 0.56 -0.16 -0.55 8.24 8.04 2j4gB1 VAL 194 HA -0.07 0.00 0.43 -0.75 4.13 3.75 2j4gB1 VAL 194 HB -0.05 0.11 0.14 -0.04 2.12 2.28 2j4gB1 VAL 194 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 2j4gB1 VAL 194 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 2j4gB1 ALA 195 H -0.01 0.53 -0.15 -0.55 8.40 8.22 2j4gB1 ALA 195 HA 0.01 0.02 0.43 -0.75 4.34 4.05 2j4gB1 ALA 195 HB3 0.16 0.02 0.03 -0.04 1.41 1.58 2j4gB1 ASN 196 H -0.04 0.69 0.07 -0.55 8.53 8.70 2j4gB1 ASN 196 HA -0.07 0.02 0.55 -0.75 4.76 4.51 2j4gB1 ASN 196 HB2 -0.07 0.19 0.24 -0.04 2.88 3.19 2j4gB1 ASN 196 HB3 -0.04 -0.10 0.04 -0.04 2.79 2.65 2j4gB1 ASN 196 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 2j4gB1 ASN 196 HD22 -0.04 -0.06 0.02 -0.04 7.74 7.61 2j4gB1 GLU 197 H -0.21 0.53 -0.15 -0.55 8.60 8.23 2j4gB1 GLU 197 HA -1.23 -0.06 0.39 -0.75 4.29 2.63 2j4gB1 GLU 197 HB2 -0.15 0.15 -0.02 -0.04 2.09 2.03 2j4gB1 GLU 197 HB3 -0.16 -0.07 0.12 -0.04 1.99 1.83 2j4gB1 GLU 197 HG2 -0.07 -0.10 0.05 -0.04 2.34 2.17 2j4gB1 GLU 197 HG3 -0.11 0.42 0.14 -0.04 2.34 2.75 2j4gB1 ASN 198 H -0.24 0.35 -0.72 -0.55 8.53 7.38 2j4gB1 ASN 198 HA -0.25 0.13 0.84 -0.75 4.76 4.72 2j4gB1 ASN 198 HB2 -0.05 0.07 0.08 -0.04 2.88 2.94 2j4gB1 ASN 198 HB3 0.05 -0.03 0.20 -0.04 2.79 2.96 2j4gB1 ASN 198 HD21 -0.03 -0.14 -0.08 -0.04 7.03 6.74 2j4gB1 ASN 198 HD22 -0.06 0.63 -0.01 -0.04 7.74 8.26 2j4gB1 GLU 199 H -0.35 0.36 -0.12 -0.55 8.60 7.94 2j4gB1 GLU 199 HA -0.15 -0.01 0.31 -0.75 4.29 3.69 2j4gB1 GLU 199 HB2 -0.27 0.25 -0.09 -0.04 2.09 1.94 2j4gB1 GLU 199 HB3 -0.19 -0.11 0.18 -0.04 1.99 1.84 2j4gB1 GLU 199 HG2 -1.05 0.04 -0.28 -0.04 2.34 1.02 2j4gB1 GLU 199 HG3 -0.56 -0.06 -0.06 -0.04 2.34 1.62 2j4gB1 VAL 200 H -0.00 0.60 -0.12 -0.55 8.24 8.17 2j4gB1 VAL 200 HA 0.17 0.17 0.72 -0.75 4.13 4.43 2j4gB1 VAL 200 HB 0.15 -0.12 -0.08 -0.04 2.12 2.03 2j4gB1 VAL 200 HG13 0.30 -0.04 -0.53 -0.04 0.97 0.65 2j4gB1 VAL 200 HG23 0.21 0.10 -0.22 -0.04 0.95 1.00 2j4gB1 ASP 201 H 0.16 0.70 0.07 -0.55 8.40 8.78 2j4gB1 ASP 201 HA 0.11 0.07 0.70 -0.75 4.63 4.76 2j4gB1 ASP 201 HB2 0.11 0.02 0.23 -0.04 2.71 3.02 2j4gB1 ASP 201 HB3 0.07 -0.07 -0.08 -0.04 2.70 2.58 2j4gB1 PHE 202 H 0.24 0.21 0.10 -0.55 8.34 8.33 2j4gB1 PHE 202 HA 0.20 0.14 0.65 -0.75 4.62 4.85 2j4gB1 PHE 202 HB2 0.08 0.05 0.06 -0.04 3.15 3.31 2j4gB1 PHE 202 HB3 -0.01 -0.04 0.18 -0.04 3.06 3.15 2j4gB1 PHE 202 HD2 0.09 -0.00 -0.26 -0.04 7.28 7.06 2j4gB1 PHE 202 HE2 0.20 -0.03 -0.10 -0.04 7.38 7.41 2j4gB1 PHE 202 HZ -0.28 -0.05 -0.05 -0.04 7.32 6.91 2j4gB1 VAL 203 H -0.28 0.89 0.34 -0.55 8.24 8.64 2j4gB1 VAL 203 HA -0.10 0.22 0.73 -0.75 4.13 4.23 2j4gB1 VAL 203 HB -0.21 -0.14 0.03 -0.04 2.12 1.75 2j4gB1 VAL 203 HG13 -0.13 -0.01 -0.54 -0.04 0.97 0.25 2j4gB1 VAL 203 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.63 2j4gB1 TRP 204 H -0.08 0.54 0.20 -0.55 7.97 8.09 2j4gB1 TRP 204 HA -0.07 0.05 0.74 -0.75 4.62 4.59 2j4gB1 TRP 204 HB2 0.08 -0.04 0.05 -0.04 3.23 3.28 2j4gB1 TRP 204 HB3 -0.24 0.01 0.16 -0.04 3.23 3.13 2j4gB1 TRP 204 HD1 -0.13 -0.09 0.00 -0.04 7.22 6.96 2j4gB1 TRP 204 HE1 0.30 -0.11 -0.05 -0.04 10.20 10.29 2j4gB1 TRP 204 HE3 0.13 -0.07 -0.15 -0.04 7.59 7.46 2j4gB1 TRP 204 HZ2 0.53 0.03 -0.07 -0.04 7.44 7.89 2j4gB1 TRP 204 HZ3 0.65 -0.07 -0.13 -0.04 7.13 7.53 2j4gB1 TRP 204 HH2 0.35 0.10 0.05 -0.04 7.19 7.65 2j4gB1 ALA 205 H -0.69 0.58 0.33 -0.55 8.40 8.07 2j4gB1 ALA 205 HA -0.52 0.14 0.90 -0.75 4.34 4.11 2j4gB1 ALA 205 HB3 -1.05 -0.00 -0.11 -0.04 1.41 0.20 2j4gB1 ILE 206 H -0.47 0.36 0.28 -0.55 8.25 7.87 2j4gB1 ILE 206 HA -0.64 0.27 0.87 -0.75 4.18 3.92 2j4gB1 ILE 206 HB 0.07 0.04 -0.04 -0.04 1.89 1.92 2j4gB1 ILE 206 HG12 -0.34 -0.15 -0.06 -0.04 1.49 0.90 2j4gB1 ILE 206 HG13 0.17 0.17 0.12 -0.04 1.21 1.62 2j4gB1 ILE 206 HG23 -0.16 0.02 0.06 -0.04 0.93 0.81 2j4gB1 ILE 206 HD13 0.37 0.00 -0.03 -0.04 0.88 1.18 2j4gB1 HIS 207 H -0.53 0.64 0.16 -0.55 8.41 8.13 2j4gB1 HIS 207 HA -0.41 0.27 0.86 -0.75 4.63 4.59 2j4gB1 HIS 207 HB2 -0.50 0.01 -0.27 -0.04 3.26 2.46 2j4gB1 HIS 207 HB3 -0.56 0.02 0.02 -0.04 3.20 2.64 2j4gB1 HIS 207 HD2 0.12 -0.14 -0.14 -0.04 6.97 6.77 2j4gB1 HIS 207 HE1 0.05 0.03 -0.04 -0.04 7.75 7.74 2j4gB1 PRO 208 HA -1.22 0.11 0.43 -0.51 4.44 3.26 2j4gB1 PRO 208 HB2 -1.40 -0.05 -0.07 -0.04 2.28 0.71 2j4gB1 PRO 208 HB3 -2.36 0.10 -0.05 -0.04 2.02 -0.34 2j4gB1 PRO 208 HG2 -0.63 0.01 -0.09 -0.04 2.03 1.28 2j4gB1 PRO 208 HG3 -0.77 0.07 -0.06 -0.04 2.03 1.23 2j4gB1 PRO 208 HD2 -0.86 0.27 0.15 -0.04 3.68 3.20 2j4gB1 PRO 208 HD3 -0.69 0.17 -0.32 -0.04 3.65 2.77 2j4gB1 GLY 209 H -0.50 0.31 -0.10 -0.55 8.43 7.60 2j4gB1 GLY 209 HA2 -0.06 0.02 0.14 -0.51 4.01 3.60 2j4gB1 GLY 209 HA3 0.09 0.15 0.23 -0.51 4.01 3.97 2j4gB1 GLN 210 H -0.13 0.15 -0.37 -0.55 8.47 7.58 2j4gB1 GLN 210 HA 0.01 0.14 0.47 -0.75 4.36 4.22 2j4gB1 GLN 210 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 2j4gB1 GLN 210 HB3 0.05 -0.02 0.05 -0.04 2.02 2.05 2j4gB1 GLN 210 HG2 0.07 0.04 0.03 -0.04 2.40 2.49 2j4gB1 GLN 210 HG3 0.04 -0.00 -0.05 -0.04 2.39 2.34 2j4gB1 GLN 210 HE21 0.03 -0.07 0.07 -0.04 6.97 6.96 2j4gB1 GLN 210 HE22 0.03 -0.01 0.07 -0.04 7.69 7.74 2j4gB1 ASP 211 H 0.06 0.23 -0.03 -0.55 8.40 8.11 2j4gB1 ASP 211 HA 0.01 0.22 0.76 -0.75 4.63 4.86 2j4gB1 ASP 211 HB2 0.03 -0.03 0.16 -0.04 2.71 2.83 2j4gB1 ASP 211 HB3 0.05 0.03 -0.07 -0.04 2.70 2.66 2j4gB1 ILE 212 H -0.08 0.15 -0.09 -0.55 8.25 7.67 2j4gB1 ILE 212 HA 0.10 0.00 0.40 -0.75 4.18 3.92 2j4gB1 ILE 212 HB -0.38 0.10 -0.22 -0.04 1.89 1.35 2j4gB1 ILE 212 HG12 -0.76 0.03 -0.27 -0.04 1.49 0.44 2j4gB1 ILE 212 HG13 -0.14 -0.04 -0.01 -0.04 1.21 0.99 2j4gB1 ILE 212 HG23 -0.86 0.01 -0.19 -0.04 0.93 -0.16 2j4gB1 ILE 212 HD13 -0.48 0.00 -0.15 -0.04 0.88 0.21 2j4gB1 LYS 213 H -0.08 0.13 0.20 -0.55 8.42 8.11 2j4gB1 LYS 213 HA -0.18 0.17 0.74 -0.75 4.32 4.30 2j4gB1 LYS 213 HB2 -0.04 -0.07 0.17 -0.04 1.87 1.89 2j4gB1 LYS 213 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.64 2j4gB1 LYS 213 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.38 2j4gB1 LYS 213 HG3 -0.04 0.07 0.03 -0.04 1.46 1.48 2j4gB1 LYS 213 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 2j4gB1 LYS 213 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.58 2j4gB1 LYS 213 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 2j4gB1 LYS 213 HE3 -0.03 0.08 -0.12 -0.04 2.99 2.87 2j4gB1 TRP 214 H -0.02 0.20 -0.04 -0.55 7.97 7.56 2j4gB1 TRP 214 HA -0.00 0.18 0.57 -0.75 4.62 4.61 2j4gB1 TRP 214 HB2 -0.01 -0.02 0.15 -0.04 3.23 3.31 2j4gB1 TRP 214 HB3 -0.03 0.03 0.13 -0.04 3.23 3.31 2j4gB1 TRP 214 HD1 -0.01 -0.04 -0.03 -0.04 7.22 7.10 2j4gB1 TRP 214 HE1 -0.03 0.45 -0.15 -0.04 10.20 10.43 2j4gB1 TRP 214 HE3 -0.03 0.01 -0.07 -0.04 7.59 7.45 2j4gB1 TRP 214 HZ2 -0.16 0.13 -0.08 -0.04 7.44 7.29 2j4gB1 TRP 214 HZ3 -0.00 0.02 -0.11 -0.04 7.13 7.00 2j4gB1 TRP 214 HH2 -0.18 0.04 -0.19 -0.04 7.19 6.82 2j4gB1 ASN 215 H 0.05 0.49 -0.42 -0.55 8.53 8.11 2j4gB1 ASN 215 HA 0.06 0.26 0.79 -0.75 4.76 5.12 2j4gB1 ASN 215 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 2j4gB1 ASN 215 HB3 0.04 0.09 -0.15 -0.04 2.79 2.73 2j4gB1 ASN 215 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.04 2j4gB1 ASN 215 HD22 0.01 0.08 -0.02 -0.04 7.74 7.77 2j4gB1 LYS 216 H 0.01 0.20 0.14 -0.55 8.42 8.22 2j4gB1 LYS 216 HA -0.04 0.13 0.45 -0.75 4.32 4.12 2j4gB1 LYS 216 HB2 -0.00 0.04 0.15 -0.04 1.87 2.01 2j4gB1 LYS 216 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 2j4gB1 LYS 216 HG2 0.00 0.03 -0.07 -0.04 1.46 1.38 2j4gB1 LYS 216 HG3 -0.02 0.01 0.06 -0.04 1.46 1.48 2j4gB1 LYS 216 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2j4gB1 LYS 216 HD3 0.01 0.05 -0.00 -0.04 1.68 1.70 2j4gB1 LYS 216 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.99 2j4gB1 LYS 216 HE3 -0.02 -0.08 0.03 -0.04 2.99 2.88 2j4gB1 GLU 217 H 0.00 0.06 -0.09 -0.55 8.60 8.02 2j4gB1 GLU 217 HA -0.00 0.13 0.44 -0.75 4.29 4.11 2j4gB1 GLU 217 HB2 -0.01 0.00 0.10 -0.04 2.09 2.15 2j4gB1 GLU 217 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 2j4gB1 GLU 217 HG2 -0.04 0.04 -0.14 -0.04 2.34 2.16 2j4gB1 GLU 217 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2j4gB1 ASP 218 H 0.02 0.06 -0.16 -0.55 8.40 7.77 2j4gB1 ASP 218 HA 0.09 0.12 0.46 -0.75 4.63 4.54 2j4gB1 ASP 218 HB2 0.03 0.03 0.23 -0.04 2.71 2.96 2j4gB1 ASP 218 HB3 0.17 0.07 0.07 -0.04 2.70 2.98 2j4gB1 ARG 219 H 0.03 0.35 -0.14 -0.55 8.46 8.15 2j4gB1 ARG 219 HA 0.01 0.06 0.47 -0.75 4.34 4.13 2j4gB1 ARG 219 HB2 -0.03 0.15 0.13 -0.04 1.90 2.10 2j4gB1 ARG 219 HB3 -0.08 0.03 0.14 -0.04 1.80 1.85 2j4gB1 ARG 219 HG2 -0.22 -0.00 -0.09 -0.04 1.67 1.32 2j4gB1 ARG 219 HG3 -0.17 -0.00 -0.00 -0.04 1.67 1.45 2j4gB1 ARG 219 HD2 -1.57 0.02 -0.06 -0.04 3.22 1.58 2j4gB1 ARG 219 HD3 -0.39 -0.03 -0.08 -0.04 3.22 2.68 2j4gB1 ASP 220 H 0.01 0.57 -0.06 -0.55 8.40 8.38 2j4gB1 ASP 220 HA 0.06 0.03 0.42 -0.75 4.63 4.38 2j4gB1 ASP 220 HB2 0.02 0.08 0.13 -0.04 2.71 2.90 2j4gB1 ASP 220 HB3 0.03 -0.02 0.02 -0.04 2.70 2.68 2j4gB1 LEU 221 H 0.05 0.41 -0.23 -0.55 8.37 8.04 2j4gB1 LEU 221 HA 0.02 0.03 0.50 -0.75 4.35 4.15 2j4gB1 LEU 221 HB2 0.01 -0.01 0.19 -0.04 1.64 1.79 2j4gB1 LEU 221 HB3 -0.11 0.04 0.05 -0.04 1.64 1.58 2j4gB1 LEU 221 HG -0.04 0.03 0.06 -0.04 1.64 1.66 2j4gB1 LEU 221 HD13 -0.17 -0.04 -0.06 -0.04 0.93 0.61 2j4gB1 LEU 221 HD23 -0.08 0.02 0.04 -0.04 0.89 0.83 2j4gB1 LEU 222 H 0.19 0.47 -0.19 -0.55 8.37 8.30 2j4gB1 LEU 222 HA 0.22 0.09 0.43 -0.75 4.35 4.34 2j4gB1 LEU 222 HB2 -0.04 0.01 0.11 -0.04 1.64 1.68 2j4gB1 LEU 222 HB3 -0.13 0.08 0.16 -0.04 1.64 1.71 2j4gB1 LEU 222 HG -0.49 0.01 0.01 -0.04 1.64 1.13 2j4gB1 LEU 222 HD13 -0.50 -0.02 -0.05 -0.04 0.93 0.32 2j4gB1 LEU 222 HD23 -0.86 -0.00 -0.19 -0.04 0.89 -0.20 2j4gB1 LEU 223 H -0.05 0.47 -0.03 -0.55 8.37 8.20 2j4gB1 LEU 223 HA -0.31 0.00 0.42 -0.75 4.35 3.71 2j4gB1 LEU 223 HB2 0.03 0.06 0.16 -0.04 1.64 1.84 2j4gB1 LEU 223 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.54 2j4gB1 LEU 223 HG 0.18 -0.01 -0.06 -0.04 1.64 1.71 2j4gB1 LEU 223 HD13 -0.17 0.00 -0.05 -0.04 0.93 0.68 2j4gB1 LEU 223 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 2j4gB1 ALA 224 H 0.01 0.67 -0.17 -0.55 8.40 8.36 2j4gB1 ALA 224 HA 0.02 -0.02 0.47 -0.75 4.34 4.06 2j4gB1 ALA 224 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2j4gB1 LYS 225 H 0.08 0.53 -0.20 -0.55 8.42 8.28 2j4gB1 LYS 225 HA 0.10 -0.03 0.45 -0.75 4.32 4.09 2j4gB1 LYS 225 HB2 0.22 0.11 0.10 -0.04 1.87 2.25 2j4gB1 LYS 225 HB3 0.30 0.08 0.21 -0.04 1.79 2.34 2j4gB1 LYS 225 HG2 0.53 0.31 0.06 -0.04 1.46 2.32 2j4gB1 LYS 225 HG3 0.43 -0.11 -0.11 -0.04 1.46 1.63 2j4gB1 LYS 225 HD2 0.02 -0.21 0.06 -0.04 1.69 1.52 2j4gB1 LYS 225 HD3 0.12 0.03 -0.25 -0.04 1.68 1.55 2j4gB1 LYS 225 HE2 0.06 -0.08 0.02 -0.04 2.99 2.95 2j4gB1 LYS 225 HE3 0.04 -0.31 0.09 -0.04 2.99 2.77 2j4gB1 PHE 226 H 0.20 0.58 -0.01 -0.55 8.34 8.56 2j4gB1 PHE 226 HA 0.20 0.00 0.42 -0.75 4.62 4.49 2j4gB1 PHE 226 HB2 -0.50 0.09 0.18 -0.04 3.15 2.87 2j4gB1 PHE 226 HB3 -1.31 -0.02 -0.05 -0.04 3.06 1.64 2j4gB1 PHE 226 HD2 -0.11 -0.03 -0.09 -0.04 7.28 7.01 2j4gB1 PHE 226 HE2 0.24 -0.01 -0.09 -0.04 7.38 7.48 2j4gB1 PHE 226 HZ 0.09 0.08 -0.09 -0.04 7.32 7.36 2j4gB1 GLU 227 H -0.02 0.69 -0.10 -0.55 8.60 8.63 2j4gB1 GLU 227 HA 0.26 0.01 0.53 -0.75 4.29 4.34 2j4gB1 GLU 227 HB2 0.05 0.07 0.14 -0.04 2.09 2.30 2j4gB1 GLU 227 HB3 0.06 0.15 0.16 -0.04 1.99 2.31 2j4gB1 GLU 227 HG2 0.06 -0.04 -0.00 -0.04 2.34 2.32 2j4gB1 GLU 227 HG3 0.09 -0.03 -0.15 -0.04 2.34 2.21 2j4gB1 LYS 228 H 0.08 0.59 -0.09 -0.55 8.42 8.45 2j4gB1 LYS 228 HA 0.05 -0.03 0.53 -0.75 4.32 4.12 2j4gB1 LYS 228 HB2 0.01 0.20 0.20 -0.04 1.87 2.25 2j4gB1 LYS 228 HB3 -0.01 -0.11 0.01 -0.04 1.79 1.65 2j4gB1 LYS 228 HG2 0.04 0.20 0.14 -0.04 1.46 1.80 2j4gB1 LYS 228 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2j4gB1 LYS 228 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 2j4gB1 LYS 228 HD3 0.02 -0.02 0.05 -0.04 1.68 1.68 2j4gB1 LYS 228 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2j4gB1 LYS 228 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2j4gB1 MET 229 H 0.04 0.65 -0.06 -0.55 8.47 8.56 2j4gB1 MET 229 HA -0.21 -0.04 0.50 -0.75 4.52 4.02 2j4gB1 MET 229 HB2 0.26 0.14 0.15 -0.04 2.15 2.66 2j4gB1 MET 229 HB3 -0.25 -0.09 0.04 -0.04 2.03 1.69 2j4gB1 MET 229 HG2 -0.44 0.28 0.01 -0.04 2.63 2.44 2j4gB1 MET 229 HG3 -1.69 -0.02 -0.02 -0.04 2.56 0.78 2j4gB1 MET 229 HE3 -1.12 -0.02 -0.00 -0.04 2.10 0.92 2j4gB1 TYR 230 H 0.43 0.73 -0.02 -0.55 8.29 8.88 2j4gB1 TYR 230 HA 0.22 0.26 0.59 -0.75 4.56 4.88 2j4gB1 TYR 230 HB2 0.46 0.05 0.14 -0.04 3.06 3.67 2j4gB1 TYR 230 HB3 0.22 0.10 0.20 -0.04 2.98 3.45 2j4gB1 TYR 230 HD2 0.15 0.02 -0.12 -0.04 7.15 7.16 2j4gB1 TYR 230 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 2j4gB1 GLN 231 H 0.21 0.54 -0.13 -0.55 8.47 8.53 2j4gB1 GLN 231 HA 0.10 0.00 0.44 -0.75 4.36 4.15 2j4gB1 GLN 231 HB2 0.05 0.16 0.19 -0.04 2.15 2.51 2j4gB1 GLN 231 HB3 0.03 -0.10 0.09 -0.04 2.02 2.01 2j4gB1 GLN 231 HG2 0.12 -0.07 0.05 -0.04 2.40 2.46 2j4gB1 GLN 231 HG3 0.17 0.21 0.11 -0.04 2.39 2.84 2j4gB1 GLN 231 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.88 2j4gB1 GLN 231 HE22 0.08 0.01 -0.03 -0.04 7.69 7.70 2j4gB1 LEU 232 H -0.05 0.34 -0.40 -0.55 8.37 7.71 2j4gB1 LEU 232 HA -0.11 0.04 0.69 -0.75 4.35 4.22 2j4gB1 LEU 232 HB2 -0.23 0.14 0.13 -0.04 1.64 1.63 2j4gB1 LEU 232 HB3 -0.23 -0.14 0.15 -0.04 1.64 1.38 2j4gB1 LEU 232 HG -0.10 0.21 0.06 -0.04 1.64 1.77 2j4gB1 LEU 232 HD13 -0.24 -0.05 0.01 -0.04 0.93 0.62 2j4gB1 LEU 232 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.73 2j4gB1 GLY 233 H -0.16 0.59 -0.28 -0.55 8.43 8.03 2j4gB1 GLY 233 HA2 -0.21 0.01 0.26 -0.51 4.01 3.56 2j4gB1 GLY 233 HA3 -0.18 0.09 0.75 -0.51 4.01 4.16 2j4gB1 VAL 234 H -0.18 0.42 0.05 -0.55 8.24 7.98 2j4gB1 VAL 234 HA -0.17 -0.00 0.48 -0.75 4.13 3.68 2j4gB1 VAL 234 HB -0.14 -0.02 -0.18 -0.04 2.12 1.74 2j4gB1 VAL 234 HG13 -0.50 -0.01 0.00 -0.04 0.97 0.42 2j4gB1 VAL 234 HG23 -0.32 -0.00 -0.04 -0.04 0.95 0.55 2j4gB1 ARG 235 H -0.07 0.12 0.32 -0.55 8.46 8.28 2j4gB1 ARG 235 HA 0.16 0.22 0.95 -0.75 4.34 4.91 2j4gB1 ARG 235 HB2 0.01 -0.05 0.17 -0.04 1.90 1.98 2j4gB1 ARG 235 HB3 0.06 0.16 0.31 -0.04 1.80 2.29 2j4gB1 ARG 235 HG2 -0.13 0.17 -0.21 -0.04 1.67 1.46 2j4gB1 ARG 235 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 2j4gB1 ARG 235 HD2 0.05 -0.03 -0.13 -0.04 3.22 3.06 2j4gB1 ARG 235 HD3 -0.24 0.17 -0.08 -0.04 3.22 3.03 2j4gB1 SER 236 H -0.23 0.25 0.24 -0.55 8.46 8.18 2j4gB1 SER 236 HA 0.12 0.26 0.89 -0.75 4.49 5.01 2j4gB1 SER 236 HB2 -0.03 0.13 -0.05 -0.04 3.95 3.96 2j4gB1 SER 236 HB3 -0.04 0.03 -0.02 -0.04 3.93 3.85 2j4gB1 PHE 237 H 0.15 0.71 0.31 -0.55 8.34 8.96 2j4gB1 PHE 237 HA -0.07 0.29 1.02 -0.75 4.62 5.10 2j4gB1 PHE 237 HB2 0.00 -0.02 -0.01 -0.04 3.15 3.08 2j4gB1 PHE 237 HB3 -0.51 0.02 -0.00 -0.04 3.06 2.53 2j4gB1 PHE 237 HD2 -0.46 0.03 -0.19 -0.04 7.28 6.61 2j4gB1 PHE 237 HE2 0.10 0.02 -0.12 -0.04 7.38 7.34 2j4gB1 PHE 237 HZ 0.31 0.07 -0.11 -0.04 7.32 7.55 2j4gB1 ALA 238 H -0.05 0.60 0.34 -0.55 8.40 8.74 2j4gB1 ALA 238 HA 0.07 0.20 0.75 -0.75 4.34 4.61 2j4gB1 ALA 238 HB3 -0.15 -0.02 -0.19 -0.04 1.41 1.01 2j4gB1 VAL 239 H 0.10 0.61 0.34 -0.55 8.24 8.74 2j4gB1 VAL 239 HA -0.19 0.23 0.94 -0.75 4.13 4.36 2j4gB1 VAL 239 HB 0.09 -0.03 0.12 -0.04 2.12 2.25 2j4gB1 VAL 239 HG13 -0.45 -0.01 -0.08 -0.04 0.97 0.39 2j4gB1 VAL 239 HG23 0.24 0.02 -0.21 -0.04 0.95 0.96 2j4gB1 PHE 240 H -0.24 0.78 0.36 -0.55 8.34 8.68 2j4gB1 PHE 240 HA -0.03 0.01 0.85 -0.75 4.62 4.69 2j4gB1 PHE 240 HB2 0.07 0.08 0.09 -0.04 3.15 3.35 2j4gB1 PHE 240 HB3 0.15 -0.08 -0.06 -0.04 3.06 3.03 2j4gB1 PHE 240 HD2 0.08 0.02 -0.35 -0.04 7.28 6.99 2j4gB1 PHE 240 HE2 -0.05 0.03 -0.28 -0.04 7.38 7.04 2j4gB1 PHE 240 HZ -0.16 -0.01 -0.29 -0.04 7.32 6.82 2j4gB1 PHE 241 H 0.23 0.66 0.20 -0.55 8.34 8.87 2j4gB1 PHE 241 HA -0.05 0.09 0.79 -0.75 4.62 4.70 2j4gB1 PHE 241 HB2 0.16 0.10 0.07 -0.04 3.15 3.43 2j4gB1 PHE 241 HB3 0.12 -0.04 0.11 -0.04 3.06 3.21 2j4gB1 PHE 241 HD2 0.08 0.02 -0.06 -0.04 7.28 7.27 2j4gB1 PHE 241 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.26 2j4gB1 PHE 241 HZ 0.17 -0.02 -0.09 -0.04 7.32 7.34 2j4gB1 ASP 242 H 0.15 0.07 -0.27 -0.55 8.40 7.80 2j4gB1 ASP 242 HA 0.21 0.15 0.53 -0.75 4.63 4.76 2j4gB1 ASP 242 HB2 -0.39 -0.02 -0.03 -0.04 2.71 2.23 2j4gB1 ASP 242 HB3 -0.38 0.07 -0.07 -0.04 2.70 2.27 2j4gB1 ASP 243 H 0.32 0.17 0.16 -0.55 8.40 8.50 2j4gB1 ASP 243 HA 0.19 0.02 0.35 -0.75 4.63 4.43 2j4gB1 ASP 243 HB2 0.25 0.13 -0.10 -0.04 2.71 2.96 2j4gB1 ASP 243 HB3 0.21 -0.02 0.14 -0.04 2.70 2.99 2j4gB1 ILE 244 H 0.12 0.17 -0.12 -0.55 8.25 7.87 2j4gB1 ILE 244 HA 0.09 0.17 0.74 -0.75 4.18 4.43 2j4gB1 ILE 244 HB 0.04 0.03 -0.23 -0.04 1.89 1.69 2j4gB1 ILE 244 HG12 0.13 0.16 -0.39 -0.04 1.49 1.35 2j4gB1 ILE 244 HG13 0.09 -0.06 -0.34 -0.04 1.21 0.86 2j4gB1 ILE 244 HG23 -0.04 0.04 -0.36 -0.04 0.93 0.52 2j4gB1 ILE 244 HD13 0.18 -0.00 -0.36 -0.04 0.88 0.65 2j4gB1 SER 245 H 0.04 0.22 0.13 -0.55 8.46 8.31 2j4gB1 SER 245 HA 0.02 0.19 0.63 -0.75 4.49 4.58 2j4gB1 SER 245 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.97 2j4gB1 SER 245 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2j4gB1 GLY 246 H 0.02 0.14 0.16 -0.55 8.43 8.20 2j4gB1 GLY 246 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 2j4gB1 GLY 246 HA3 0.03 0.24 0.83 -0.51 4.01 4.61 2j4gB1 GLU 247 H 0.06 0.21 0.16 -0.55 8.60 8.48 2j4gB1 GLU 247 HA 0.15 0.04 0.38 -0.75 4.29 4.11 2j4gB1 GLU 247 HB2 0.09 0.12 0.10 -0.04 2.09 2.36 2j4gB1 GLU 247 HB3 0.32 -0.02 0.09 -0.04 1.99 2.34 2j4gB1 GLU 247 HG2 0.07 -0.01 0.10 -0.04 2.34 2.46 2j4gB1 GLU 247 HG3 0.10 0.03 0.06 -0.04 2.34 2.49 2j4gB1 GLY 248 H 0.08 0.24 -0.37 -0.55 8.43 7.84 2j4gB1 GLY 248 HA2 0.31 0.00 0.35 -0.51 4.01 4.17 2j4gB1 GLY 248 HA3 0.11 0.34 0.30 -0.51 4.01 4.24 2j4gB1 THR 249 H 0.15 0.32 -0.55 -0.55 8.28 7.65 2j4gB1 THR 249 HA 0.13 0.12 0.43 -0.75 4.39 4.31 2j4gB1 THR 249 HB 0.04 -0.07 0.08 -0.04 4.32 4.33 2j4gB1 THR 249 HG23 0.05 0.00 -0.12 -0.04 1.22 1.11 2j4gB1 ASN 250 H 0.19 0.39 -0.33 -0.55 8.53 8.23 2j4gB1 ASN 250 HA 0.01 0.06 0.38 -0.75 4.76 4.45 2j4gB1 ASN 250 HB2 0.02 0.12 0.16 -0.04 2.88 3.14 2j4gB1 ASN 250 HB3 -0.28 0.01 0.14 -0.04 2.79 2.62 2j4gB1 ASN 250 HD21 -0.15 0.01 0.02 -0.04 7.03 6.87 2j4gB1 ASN 250 HD22 -0.08 0.07 0.05 -0.04 7.74 7.74 2j4gB1 PRO 251 HA -0.31 0.14 0.38 -0.51 4.44 4.13 2j4gB1 PRO 251 HB2 -0.39 0.04 0.01 -0.04 2.28 1.89 2j4gB1 PRO 251 HB3 -1.10 0.09 0.21 -0.04 2.02 1.18 2j4gB1 PRO 251 HG2 -0.13 -0.01 0.11 -0.04 2.03 1.96 2j4gB1 PRO 251 HG3 -0.02 -0.03 0.16 -0.04 2.03 2.09 2j4gB1 PRO 251 HD2 -0.03 0.01 0.24 -0.04 3.68 3.86 2j4gB1 PRO 251 HD3 0.18 0.33 0.31 -0.04 3.65 4.44 2j4gB1 GLN 252 H -0.22 0.11 -0.11 -0.55 8.47 7.70 2j4gB1 GLN 252 HA -0.21 0.16 0.43 -0.75 4.36 3.99 2j4gB1 GLN 252 HB2 -0.16 0.02 0.08 -0.04 2.15 2.06 2j4gB1 GLN 252 HB3 -0.22 -0.05 0.07 -0.04 2.02 1.77 2j4gB1 GLN 252 HG2 -0.13 0.02 -0.02 -0.04 2.40 2.22 2j4gB1 GLN 252 HG3 -0.18 0.01 -0.17 -0.04 2.39 2.00 2j4gB1 GLN 252 HE21 -0.09 0.08 -0.01 -0.04 6.97 6.91 2j4gB1 GLN 252 HE22 -0.11 -0.02 -0.04 -0.04 7.69 7.48 2j4gB1 LYS 253 H -0.53 0.07 -0.18 -0.55 8.42 7.23 2j4gB1 LYS 253 HA -0.63 0.06 0.43 -0.75 4.32 3.42 2j4gB1 LYS 253 HB2 -1.87 0.15 0.01 -0.04 1.87 0.12 2j4gB1 LYS 253 HB3 -3.02 0.00 -0.00 -0.04 1.79 -1.27 2j4gB1 LYS 253 HG2 -0.61 -0.11 0.02 -0.04 1.46 0.72 2j4gB1 LYS 253 HG3 -1.07 0.03 0.03 -0.04 1.46 0.41 2j4gB1 LYS 253 HD2 -0.60 0.01 0.02 -0.04 1.69 1.08 2j4gB1 LYS 253 HD3 -0.42 0.01 -0.02 -0.04 1.68 1.20 2j4gB1 LYS 253 HE2 -0.22 -0.02 -0.00 -0.04 2.99 2.71 2j4gB1 LYS 253 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.79 2j4gB1 GLN 254 H -0.54 0.33 -0.38 -0.55 8.47 7.33 2j4gB1 GLN 254 HA -0.22 0.04 0.47 -0.75 4.36 3.89 2j4gB1 GLN 254 HB2 -0.34 0.05 0.10 -0.04 2.15 1.93 2j4gB1 GLN 254 HB3 -0.32 -0.01 -0.10 -0.04 2.02 1.55 2j4gB1 GLN 254 HG2 -2.13 -0.04 -0.05 -0.04 2.40 0.14 2j4gB1 GLN 254 HG3 -0.47 0.14 -0.10 -0.04 2.39 1.92 2j4gB1 GLN 254 HE21 0.13 -0.14 0.00 -0.04 6.97 6.91 2j4gB1 GLN 254 HE22 -0.27 0.57 0.10 -0.04 7.69 8.05 2j4gB1 ALA 255 H -0.22 0.58 -0.05 -0.55 8.40 8.16 2j4gB1 ALA 255 HA -0.03 0.06 0.43 -0.75 4.34 4.05 2j4gB1 ALA 255 HB3 -0.10 0.03 0.02 -0.04 1.41 1.31 2j4gB1 GLU 256 H -0.17 0.51 -0.20 -0.55 8.60 8.20 2j4gB1 GLU 256 HA -0.02 0.06 0.36 -0.75 4.29 3.94 2j4gB1 GLU 256 HB2 -0.18 0.04 0.10 -0.04 2.09 2.01 2j4gB1 GLU 256 HB3 -0.06 -0.04 -0.08 -0.04 1.99 1.77 2j4gB1 GLU 256 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 2j4gB1 GLU 256 HG3 -0.09 0.03 -0.01 -0.04 2.34 2.24 2j4gB1 LEU 257 H -0.05 0.50 -0.22 -0.55 8.37 8.05 2j4gB1 LEU 257 HA 0.12 -0.02 0.43 -0.75 4.35 4.13 2j4gB1 LEU 257 HB2 0.36 -0.03 0.09 -0.04 1.64 2.03 2j4gB1 LEU 257 HB3 0.28 0.13 0.15 -0.04 1.64 2.15 2j4gB1 LEU 257 HG 0.17 -0.00 -0.31 -0.04 1.64 1.45 2j4gB1 LEU 257 HD13 0.10 -0.02 0.01 -0.04 0.93 0.98 2j4gB1 LEU 257 HD23 0.30 0.00 -0.09 -0.04 0.89 1.06 2j4gB1 LEU 258 H 0.11 0.57 -0.21 -0.55 8.37 8.30 2j4gB1 LEU 258 HA 0.17 -0.00 0.37 -0.75 4.35 4.14 2j4gB1 LEU 258 HB2 0.11 0.15 0.15 -0.04 1.64 2.00 2j4gB1 LEU 258 HB3 0.13 0.00 -0.09 -0.04 1.64 1.64 2j4gB1 LEU 258 HG 0.20 0.01 -0.07 -0.04 1.64 1.74 2j4gB1 LEU 258 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.98 2j4gB1 LEU 258 HD23 0.35 0.02 -0.06 -0.04 0.89 1.17 2j4gB1 ASN 259 H 0.08 0.67 -0.09 -0.55 8.53 8.65 2j4gB1 ASN 259 HA 0.07 0.01 0.57 -0.75 4.76 4.67 2j4gB1 ASN 259 HB2 0.06 0.08 0.16 -0.04 2.88 3.14 2j4gB1 ASN 259 HB3 0.05 -0.05 0.03 -0.04 2.79 2.78 2j4gB1 ASN 259 HD21 -0.00 0.38 -0.12 -0.04 7.03 7.25 2j4gB1 ASN 259 HD22 0.00 -0.12 -0.11 -0.04 7.74 7.47 2j4gB1 TYR 260 H 0.20 0.64 -0.13 -0.55 8.29 8.45 2j4gB1 TYR 260 HA 0.04 -0.00 0.53 -0.75 4.56 4.38 2j4gB1 TYR 260 HB2 0.03 0.05 0.12 -0.04 3.06 3.21 2j4gB1 TYR 260 HB3 0.05 0.17 0.17 -0.04 2.98 3.33 2j4gB1 TYR 260 HD2 0.02 0.03 -0.10 -0.04 7.15 7.06 2j4gB1 TYR 260 HE2 0.02 -0.00 -0.08 -0.04 6.85 6.74 2j4gB1 ILE 261 H 0.22 0.60 -0.08 -0.55 8.25 8.44 2j4gB1 ILE 261 HA 0.09 0.00 0.34 -0.75 4.18 3.87 2j4gB1 ILE 261 HB 0.19 0.16 0.10 -0.04 1.89 2.30 2j4gB1 ILE 261 HG12 -0.07 -0.04 -0.05 -0.04 1.49 1.29 2j4gB1 ILE 261 HG13 0.14 0.01 0.03 -0.04 1.21 1.35 2j4gB1 ILE 261 HG23 0.35 -0.01 -0.19 -0.04 0.93 1.04 2j4gB1 ILE 261 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.75 2j4gB1 ASP 262 H 0.12 0.54 -0.26 -0.55 8.40 8.25 2j4gB1 ASP 262 HA 0.11 -0.03 0.46 -0.75 4.63 4.41 2j4gB1 ASP 262 HB2 0.10 0.10 0.14 -0.04 2.71 3.01 2j4gB1 ASP 262 HB3 0.06 0.15 0.23 -0.04 2.70 3.11 2j4gB1 GLU 263 H 0.01 0.63 -0.08 -0.55 8.60 8.61 2j4gB1 GLU 263 HA -0.01 0.05 0.33 -0.75 4.29 3.90 2j4gB1 GLU 263 HB2 -0.06 0.04 0.18 -0.04 2.09 2.21 2j4gB1 GLU 263 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.89 2j4gB1 GLU 263 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 2j4gB1 GLU 263 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2j4gB1 LYS 264 H -0.18 0.72 -0.06 -0.55 8.42 8.35 2j4gB1 LYS 264 HA -0.12 0.12 0.48 -0.75 4.32 4.05 2j4gB1 LYS 264 HB2 -0.75 0.22 0.08 -0.04 1.87 1.37 2j4gB1 LYS 264 HB3 -0.28 -0.05 0.04 -0.04 1.79 1.47 2j4gB1 LYS 264 HG2 -0.53 -0.07 -0.01 -0.04 1.46 0.81 2j4gB1 LYS 264 HG3 -0.17 -0.00 0.02 -0.04 1.46 1.27 2j4gB1 LYS 264 HD2 -0.17 0.05 -0.25 -0.04 1.69 1.28 2j4gB1 LYS 264 HD3 -0.47 0.01 -0.03 -0.04 1.68 1.15 2j4gB1 LYS 264 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.90 2j4gB1 LYS 264 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2j4gB1 PHE 265 H 0.04 0.16 -0.52 -0.55 8.34 7.47 2j4gB1 PHE 265 HA -0.10 0.08 0.74 -0.75 4.62 4.58 2j4gB1 PHE 265 HB2 -0.06 -0.01 -0.24 -0.04 3.15 2.80 2j4gB1 PHE 265 HB3 -0.02 0.24 0.11 -0.04 3.06 3.35 2j4gB1 PHE 265 HD2 -0.09 0.02 -0.06 -0.04 7.28 7.11 2j4gB1 PHE 265 HE2 -0.82 -0.01 -0.13 -0.04 7.38 6.38 2j4gB1 PHE 265 HZ -0.36 0.09 -0.17 -0.04 7.32 6.84 2j4gB1 ALA 266 H 0.14 0.55 0.28 -0.55 8.40 8.82 2j4gB1 ALA 266 HA -0.18 0.03 0.41 -0.75 4.34 3.84 2j4gB1 ALA 266 HB3 0.09 0.00 0.07 -0.04 1.41 1.54 2j4gB1 GLN 267 H -0.02 0.54 -0.01 -0.55 8.47 8.43 2j4gB1 GLN 267 HA -0.02 0.18 0.71 -0.75 4.36 4.47 2j4gB1 GLN 267 HB2 -0.01 0.09 0.08 -0.04 2.15 2.27 2j4gB1 GLN 267 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.05 2j4gB1 GLN 267 HG2 0.02 0.06 -0.10 -0.04 2.40 2.34 2j4gB1 GLN 267 HG3 0.01 -0.09 -0.06 -0.04 2.39 2.22 2j4gB1 GLN 267 HE21 0.04 0.03 -0.07 -0.04 6.97 6.93 2j4gB1 GLN 267 HE22 0.04 -0.07 -0.11 -0.04 7.69 7.51 2j4gB1 VAL 268 H -0.11 0.16 -0.59 -0.55 8.24 7.14 2j4gB1 VAL 268 HA -0.06 0.13 0.73 -0.75 4.13 4.17 2j4gB1 VAL 268 HB -0.09 0.02 -0.21 -0.04 2.12 1.80 2j4gB1 VAL 268 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 2j4gB1 VAL 268 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 2j4gB1 LYS 269 H -0.24 0.38 0.05 -0.55 8.42 8.05 2j4gB1 LYS 269 HA -0.17 0.10 0.69 -0.75 4.32 4.19 2j4gB1 LYS 269 HB2 -0.25 0.03 0.10 -0.04 1.87 1.71 2j4gB1 LYS 269 HB3 -0.12 -0.07 0.08 -0.04 1.79 1.65 2j4gB1 LYS 269 HG2 -0.75 0.14 0.08 -0.04 1.46 0.89 2j4gB1 LYS 269 HG3 -1.04 -0.02 -0.00 -0.04 1.46 0.36 2j4gB1 LYS 269 HD2 -0.90 -0.01 0.03 -0.04 1.69 0.77 2j4gB1 LYS 269 HD3 -0.38 0.03 -0.05 -0.04 1.68 1.24 2j4gB1 LYS 269 HE2 -0.34 0.00 -0.01 -0.04 2.99 2.60 2j4gB1 LYS 269 HE3 -0.96 0.01 -0.01 -0.04 2.99 1.99 2j4gB1 PRO 270 HA 0.00 0.17 0.54 -0.51 4.44 4.64 2j4gB1 PRO 270 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 2j4gB1 PRO 270 HB3 0.02 -0.00 0.11 -0.04 2.02 2.10 2j4gB1 PRO 270 HG2 0.09 0.03 0.05 -0.04 2.03 2.16 2j4gB1 PRO 270 HG3 0.04 0.00 0.07 -0.04 2.03 2.11 2j4gB1 PRO 270 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 2j4gB1 PRO 270 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 2j4gB1 ASP 271 H 0.06 0.02 -0.36 -0.55 8.40 7.58 2j4gB1 ASP 271 HA 0.05 0.22 0.71 -0.75 4.63 4.86 2j4gB1 ASP 271 HB2 0.05 -0.00 0.10 -0.04 2.71 2.81 2j4gB1 ASP 271 HB3 0.05 0.01 -0.28 -0.04 2.70 2.43 2j4gB1 ILE 272 H 0.05 0.18 -0.01 -0.55 8.25 7.92 2j4gB1 ILE 272 HA 0.15 0.29 0.86 -0.75 4.18 4.73 2j4gB1 ILE 272 HB -0.00 0.14 0.18 -0.04 1.89 2.16 2j4gB1 ILE 272 HG12 0.30 0.07 -0.04 -0.04 1.49 1.77 2j4gB1 ILE 272 HG13 0.08 -0.16 -0.05 -0.04 1.21 1.04 2j4gB1 ILE 272 HG23 0.17 -0.01 -0.20 -0.04 0.93 0.86 2j4gB1 ILE 272 HD13 -0.61 0.01 -0.12 -0.04 0.88 0.12 2j4gB1 ASN 273 H 0.11 0.53 0.30 -0.55 8.53 8.93 2j4gB1 ASN 273 HA 0.10 0.15 0.75 -0.75 4.76 5.01 2j4gB1 ASN 273 HB2 0.08 -0.11 0.17 -0.04 2.88 2.98 2j4gB1 ASN 273 HB3 0.12 -0.02 0.06 -0.04 2.79 2.91 2j4gB1 ASN 273 HD21 0.06 -0.01 0.01 -0.04 7.03 7.05 2j4gB1 ASN 273 HD22 0.07 -0.07 0.01 -0.04 7.74 7.71 2j4gB1 GLN 274 H 0.04 0.04 0.17 -0.55 8.47 8.17 2j4gB1 GLN 274 HA 0.01 0.22 0.63 -0.75 4.36 4.46 2j4gB1 GLN 274 HB2 -0.09 -0.09 -0.01 -0.04 2.15 1.92 2j4gB1 GLN 274 HB3 -0.20 0.03 -0.09 -0.04 2.02 1.72 2j4gB1 GLN 274 HG2 -0.45 0.08 -0.10 -0.04 2.40 1.89 2j4gB1 GLN 274 HG3 -0.10 -0.04 -0.01 -0.04 2.39 2.20 2j4gB1 GLN 274 HE21 -0.01 -0.06 -0.13 -0.04 6.97 6.72 2j4gB1 GLN 274 HE22 -0.01 0.05 -0.04 -0.04 7.69 7.65 2j4gB1 LEU 275 H 0.05 0.34 0.20 -0.55 8.37 8.41 2j4gB1 LEU 275 HA 0.12 0.30 0.73 -0.75 4.35 4.76 2j4gB1 LEU 275 HB2 0.16 0.05 -0.07 -0.04 1.64 1.74 2j4gB1 LEU 275 HB3 0.11 0.03 0.06 -0.04 1.64 1.80 2j4gB1 LEU 275 HG 0.15 -0.02 -0.20 -0.04 1.64 1.53 2j4gB1 LEU 275 HD13 0.27 0.01 -0.11 -0.04 0.93 1.06 2j4gB1 LEU 275 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.91 2j4gB1 VAL 276 H 0.08 0.41 0.27 -0.55 8.24 8.45 2j4gB1 VAL 276 HA -0.02 0.15 0.96 -0.75 4.13 4.48 2j4gB1 VAL 276 HB -0.04 -0.06 -0.06 -0.04 2.12 1.92 2j4gB1 VAL 276 HG13 -0.31 -0.01 -0.25 -0.04 0.97 0.37 2j4gB1 VAL 276 HG23 -0.25 0.02 -0.35 -0.04 0.95 0.33 2j4gB1 MET 277 H 0.09 0.86 0.29 -0.55 8.47 9.17 2j4gB1 MET 277 HA 0.23 0.19 1.00 -0.75 4.52 5.19 2j4gB1 MET 277 HB2 0.29 0.01 0.09 -0.04 2.15 2.50 2j4gB1 MET 277 HB3 0.19 -0.03 -0.08 -0.04 2.03 2.07 2j4gB1 MET 277 HG2 0.14 0.02 -0.10 -0.04 2.63 2.65 2j4gB1 MET 277 HG3 0.16 0.11 0.13 -0.04 2.56 2.92 2j4gB1 MET 277 HE3 0.27 -0.01 -0.16 -0.04 2.10 2.16 2j4gB1 CYS 278 H 0.32 0.56 0.30 -0.55 8.50 9.13 2j4gB1 CYS 278 HA 0.11 0.18 0.95 -0.75 4.58 5.06 2j4gB1 CYS 278 HB2 -0.34 0.04 -0.08 -0.04 2.97 2.54 2j4gB1 CYS 278 HB3 0.01 -0.25 0.21 -0.04 2.97 2.91 2j4gB1 PRO 279 HA 0.39 0.02 0.41 -0.51 4.44 4.75 2j4gB1 PRO 279 HB2 0.48 0.09 -0.08 -0.04 2.28 2.73 2j4gB1 PRO 279 HB3 0.39 0.01 0.06 -0.04 2.02 2.45 2j4gB1 PRO 279 HG2 0.38 -0.14 -0.08 -0.04 2.03 2.15 2j4gB1 PRO 279 HG3 0.49 0.15 0.12 -0.04 2.03 2.75 2j4gB1 PRO 279 HD2 0.18 0.04 0.25 -0.04 3.68 4.10 2j4gB1 PRO 279 HD3 0.25 0.12 0.13 -0.04 3.65 4.11 2j4gB1 THR 280 H 0.40 0.10 0.10 -0.55 8.28 8.33 2j4gB1 THR 280 HA 0.19 0.18 0.60 -0.75 4.39 4.60 2j4gB1 THR 280 HB -0.31 -0.09 0.14 -0.04 4.32 4.02 2j4gB1 THR 280 HG23 -0.04 -0.03 0.01 -0.04 1.22 1.12 2j4gB1 GLU 281 H -0.54 0.07 -0.02 -0.55 8.60 7.56 2j4gB1 GLU 281 HA -0.16 0.14 0.72 -0.75 4.29 4.24 2j4gB1 GLU 281 HB2 0.04 -0.06 0.13 -0.04 2.09 2.15 2j4gB1 GLU 281 HB3 0.16 0.03 -0.07 -0.04 1.99 2.07 2j4gB1 GLU 281 HG2 -0.15 0.27 0.10 -0.04 2.34 2.52 2j4gB1 GLU 281 HG3 -0.63 -0.05 0.02 -0.04 2.34 1.63 2j4gB1 TYR 282 H -0.55 0.07 -0.05 -0.55 8.29 7.21 2j4gB1 TYR 282 HA 0.09 0.27 0.75 -0.75 4.56 4.92 2j4gB1 TYR 282 HB2 -0.33 -0.05 0.00 -0.04 3.06 2.64 2j4gB1 TYR 282 HB3 -0.11 0.26 -0.30 -0.04 2.98 2.79 2j4gB1 TYR 282 HD2 -0.36 0.11 -0.23 -0.04 7.15 6.63 2j4gB1 TYR 282 HE2 -0.31 -0.13 0.02 -0.04 6.85 6.39 2j4gB1 ASN 283 H -0.66 0.06 0.02 -0.55 8.53 7.40 2j4gB1 ASN 283 HA -1.61 0.28 0.53 -0.75 4.76 3.20 2j4gB1 ASN 283 HB2 -0.58 0.01 -0.59 -0.04 2.88 1.67 2j4gB1 ASN 283 HB3 -0.65 0.15 -0.44 -0.04 2.79 1.80 2j4gB1 ASN 283 HD21 -1.13 0.08 -0.05 -0.04 7.03 5.89 2j4gB1 ASN 283 HD22 -1.07 -0.04 -0.13 -0.04 7.74 6.45 2j4gB1 LYS 284 H -0.24 0.62 0.18 -0.55 8.42 8.43 2j4gB1 LYS 284 HA 0.19 0.05 0.32 -0.75 4.32 4.12 2j4gB1 LYS 284 HB2 -0.08 0.00 0.06 -0.04 1.87 1.81 2j4gB1 LYS 284 HB3 -0.25 0.02 0.22 -0.04 1.79 1.74 2j4gB1 LYS 284 HG2 -0.60 0.04 -0.12 -0.04 1.46 0.75 2j4gB1 LYS 284 HG3 -1.96 0.01 0.02 -0.04 1.46 -0.52 2j4gB1 LYS 284 HD2 -1.19 0.00 -0.01 -0.04 1.69 0.46 2j4gB1 LYS 284 HD3 -0.46 -0.06 0.01 -0.04 1.68 1.13 2j4gB1 LYS 284 HE2 -0.54 0.02 -0.02 -0.04 2.99 2.41 2j4gB1 LYS 284 HE3 -1.61 0.03 -0.02 -0.04 2.99 1.34 2j4gB1 SER 285 H -0.23 0.31 -0.18 -0.55 8.46 7.81 2j4gB1 SER 285 HA -0.04 0.12 0.29 -0.75 4.49 4.10 2j4gB1 SER 285 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 2j4gB1 SER 285 HB3 -0.15 0.30 0.26 -0.04 3.93 4.30 2j4gB1 TRP 286 H -0.01 0.23 -0.45 -0.55 7.97 7.19 2j4gB1 TRP 286 HA -0.12 0.21 0.86 -0.75 4.62 4.82 2j4gB1 TRP 286 HB2 -0.38 -0.09 0.06 -0.04 3.23 2.78 2j4gB1 TRP 286 HB3 -0.27 0.02 0.20 -0.04 3.23 3.14 2j4gB1 TRP 286 HD1 -0.13 0.28 -0.49 -0.04 7.22 6.84 2j4gB1 TRP 286 HE1 -0.08 0.03 -0.02 -0.04 10.20 10.09 2j4gB1 TRP 286 HE3 -0.47 0.01 0.05 -0.04 7.59 7.14 2j4gB1 TRP 286 HZ2 -0.03 0.03 0.00 -0.04 7.44 7.40 2j4gB1 TRP 286 HZ3 -0.06 0.01 0.02 -0.04 7.13 7.05 2j4gB1 TRP 286 HH2 0.01 0.01 -0.01 -0.04 7.19 7.17 2j4gB1 SER 287 H 0.12 0.44 -0.24 -0.55 8.46 8.23 2j4gB1 SER 287 HA 0.14 0.08 0.53 -0.75 4.49 4.48 2j4gB1 SER 287 HB2 0.38 0.08 0.04 -0.04 3.95 4.41 2j4gB1 SER 287 HB3 0.35 0.08 0.09 -0.04 3.93 4.40 2j4gB1 PRO 289 HA 0.21 -0.05 0.10 -0.51 4.44 4.19 2j4gB1 PRO 289 HB2 0.12 -0.02 0.01 -0.04 2.28 2.35 2j4gB1 PRO 289 HB3 0.16 0.04 0.10 -0.04 2.02 2.28 2j4gB1 PRO 289 HG2 0.07 -0.03 0.07 -0.04 2.03 2.09 2j4gB1 PRO 289 HG3 0.07 0.05 0.15 -0.04 2.03 2.27 2j4gB1 PRO 289 HD2 0.06 -0.19 0.08 -0.04 3.68 3.59 2j4gB1 PRO 289 HD3 0.07 0.12 -0.86 -0.04 3.65 2.94 2j4gB1 ASN 290 H 0.07 0.21 0.18 -0.55 8.53 8.44 2j4gB1 ASN 290 HA 0.04 0.22 0.81 -0.75 4.76 5.09 2j4gB1 ASN 290 HB2 0.03 0.01 0.14 -0.04 2.88 3.02 2j4gB1 ASN 290 HB3 0.03 -0.01 0.21 -0.04 2.79 2.98 2j4gB1 ASN 290 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 2j4gB1 ASN 290 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 2j4gB1 GLY 291 H 0.06 0.16 -0.18 -0.55 8.43 7.93 2j4gB1 GLY 291 HA2 0.02 0.02 0.20 -0.51 4.01 3.75 2j4gB1 GLY 291 HA3 0.02 0.21 0.84 -0.51 4.01 4.57 2j4gB1 ASN 292 H 0.08 0.05 0.23 -0.55 8.53 8.34 2j4gB1 ASN 292 HA 0.01 0.12 0.20 -0.75 4.76 4.34 2j4gB1 ASN 292 HB2 -0.02 0.05 0.16 -0.04 2.88 3.03 2j4gB1 ASN 292 HB3 -0.00 0.09 0.20 -0.04 2.79 3.04 2j4gB1 ASN 292 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.98 2j4gB1 ASN 292 HD22 -0.02 0.05 0.03 -0.04 7.74 7.76 2j4gB1 TYR 293 H 0.17 0.20 0.37 -0.55 8.29 8.49 2j4gB1 TYR 293 HA -0.01 0.06 0.39 -0.75 4.56 4.24 2j4gB1 TYR 293 HB2 0.03 0.04 0.24 -0.04 3.06 3.32 2j4gB1 TYR 293 HB3 0.06 0.01 0.22 -0.04 2.98 3.24 2j4gB1 TYR 293 HD2 0.05 0.03 -0.03 -0.04 7.15 7.16 2j4gB1 TYR 293 HE2 0.06 0.27 0.06 -0.04 6.85 7.20 2j4gB1 LEU 294 H 0.17 0.07 -0.11 -0.55 8.37 7.95 2j4gB1 LEU 294 HA 0.02 0.15 0.44 -0.75 4.35 4.20 2j4gB1 LEU 294 HB2 0.03 -0.03 0.00 -0.04 1.64 1.60 2j4gB1 LEU 294 HB3 -0.05 0.12 -0.05 -0.04 1.64 1.61 2j4gB1 LEU 294 HG 0.43 -0.15 -0.01 -0.04 1.64 1.87 2j4gB1 LEU 294 HD13 0.28 0.02 -0.09 -0.04 0.93 1.09 2j4gB1 LEU 294 HD23 0.39 0.10 -0.01 -0.04 0.89 1.33 2j4gB1 THR 295 H -0.05 -0.03 -0.20 -0.55 8.28 7.45 2j4gB1 THR 295 HA -0.11 0.43 0.67 -0.75 4.39 4.63 2j4gB1 THR 295 HB -0.08 0.05 0.02 -0.04 4.32 4.27 2j4gB1 THR 295 HG23 -0.11 0.02 0.03 -0.04 1.22 1.11 2j4gB1 THR 296 H -0.10 0.56 -0.02 -0.55 8.28 8.18 2j4gB1 THR 296 HA -0.10 0.02 0.42 -0.75 4.39 3.97 2j4gB1 THR 296 HB -0.23 0.15 0.14 -0.04 4.32 4.34 2j4gB1 THR 296 HG23 -0.17 -0.03 -0.20 -0.04 1.22 0.78 2j4gB1 LEU 297 H -0.22 0.32 -0.20 -0.55 8.37 7.73 2j4gB1 LEU 297 HA -0.13 -0.05 0.34 -0.75 4.35 3.75 2j4gB1 LEU 297 HB2 -0.13 0.07 0.15 -0.04 1.64 1.69 2j4gB1 LEU 297 HB3 -0.05 0.08 -0.07 -0.04 1.64 1.56 2j4gB1 LEU 297 HG -0.52 0.01 0.10 -0.04 1.64 1.18 2j4gB1 LEU 297 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 2j4gB1 LEU 297 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 2j4gB1 GLY 298 H -0.09 0.37 -0.15 -0.55 8.43 8.02 2j4gB1 GLY 298 HA2 -0.05 0.16 0.40 -0.51 4.01 4.02 2j4gB1 GLY 298 HA3 -0.08 0.17 0.46 -0.51 4.01 4.06 2j4gB1 ASP 299 H -0.07 0.50 -0.17 -0.55 8.40 8.11 2j4gB1 ASP 299 HA -0.04 0.08 0.49 -0.75 4.63 4.41 2j4gB1 ASP 299 HB2 -0.06 0.01 0.14 -0.04 2.71 2.76 2j4gB1 ASP 299 HB3 -0.05 -0.10 -0.02 -0.04 2.70 2.49 2j4gB1 LYS 300 H -0.07 0.62 0.07 -0.55 8.42 8.49 2j4gB1 LYS 300 HA -0.04 0.03 0.41 -0.75 4.32 3.97 2j4gB1 LYS 300 HB2 -0.09 0.03 0.07 -0.04 1.87 1.84 2j4gB1 LYS 300 HB3 -0.06 -0.11 -0.01 -0.04 1.79 1.57 2j4gB1 LYS 300 HG2 -0.07 0.08 0.09 -0.04 1.46 1.52 2j4gB1 LYS 300 HG3 -0.09 -0.15 0.02 -0.04 1.46 1.19 2j4gB1 LYS 300 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.53 2j4gB1 LYS 300 HD3 -0.05 0.11 -0.10 -0.04 1.68 1.60 2j4gB1 LYS 300 HE2 -0.06 -0.07 -0.01 -0.04 2.99 2.81 2j4gB1 LYS 300 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.84 2j4gB1 LEU 301 H -0.04 0.52 -0.05 -0.55 8.37 8.26 2j4gB1 LEU 301 HA 0.01 -0.15 0.41 -0.75 4.35 3.86 2j4gB1 LEU 301 HB2 -0.00 0.35 0.10 -0.04 1.64 2.04 2j4gB1 LEU 301 HB3 0.03 0.13 -0.17 -0.04 1.64 1.59 2j4gB1 LEU 301 HG -0.00 -0.11 0.02 -0.04 1.64 1.51 2j4gB1 LEU 301 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.79 2j4gB1 LEU 301 HD23 0.05 -0.04 -0.01 -0.04 0.89 0.85 2j4gB1 ASN 302 H 0.03 -0.02 0.18 -0.55 8.53 8.17 2j4gB1 ASN 302 HA 0.02 0.13 0.48 -0.75 4.76 4.64 2j4gB1 ASN 302 HB2 0.05 -0.06 0.10 -0.04 2.88 2.92 2j4gB1 ASN 302 HB3 0.03 -0.01 0.08 -0.04 2.79 2.85 2j4gB1 ASN 302 HD21 0.04 -0.00 0.09 -0.04 7.03 7.12 2j4gB1 ASN 302 HD22 0.04 -0.02 0.07 -0.04 7.74 7.79 2j4gB1 PRO 303 HA 0.03 0.26 0.22 -0.51 4.44 4.45 2j4gB1 PRO 303 HB2 0.03 -0.05 0.05 -0.04 2.28 2.27 2j4gB1 PRO 303 HB3 0.02 0.10 0.16 -0.04 2.02 2.26 2j4gB1 PRO 303 HG2 0.01 -0.05 0.10 -0.04 2.03 2.06 2j4gB1 PRO 303 HG3 0.01 0.16 0.13 -0.04 2.03 2.29 2j4gB1 PRO 303 HD2 0.02 0.01 0.17 -0.04 3.68 3.85 2j4gB1 PRO 303 HD3 0.02 0.08 0.27 -0.04 3.65 3.98 2j4gB1 SER 304 H 0.05 -0.00 -0.35 -0.55 8.46 7.61 2j4gB1 SER 304 HA 0.08 0.17 0.71 -0.75 4.49 4.70 2j4gB1 SER 304 HB2 0.08 0.03 0.11 -0.04 3.95 4.13 2j4gB1 SER 304 HB3 0.06 -0.04 0.04 -0.04 3.93 3.95 2j4gB1 ILE 305 H 0.07 0.50 -0.23 -0.55 8.25 8.03 2j4gB1 ILE 305 HA 0.09 0.13 0.61 -0.75 4.18 4.26 2j4gB1 ILE 305 HB 0.07 0.12 -0.03 -0.04 1.89 2.01 2j4gB1 ILE 305 HG12 0.10 -0.02 -0.12 -0.04 1.49 1.40 2j4gB1 ILE 305 HG13 0.08 -0.08 -0.11 -0.04 1.21 1.05 2j4gB1 ILE 305 HG23 0.10 -0.01 -0.22 -0.04 0.93 0.76 2j4gB1 ILE 305 HD13 0.08 -0.05 -0.12 -0.04 0.88 0.76 2j4gB1 GLN 306 H 0.06 0.51 0.40 -0.55 8.47 8.90 2j4gB1 GLN 306 HA 0.14 0.20 0.70 -0.75 4.36 4.64 2j4gB1 GLN 306 HB2 -0.13 -0.14 0.11 -0.04 2.15 1.96 2j4gB1 GLN 306 HB3 0.09 -0.06 -0.02 -0.04 2.02 1.99 2j4gB1 GLN 306 HG2 0.11 0.16 0.07 -0.04 2.40 2.70 2j4gB1 GLN 306 HG3 0.14 -0.10 -0.06 -0.04 2.39 2.33 2j4gB1 GLN 306 HE21 0.31 0.01 -0.04 -0.04 6.97 7.21 2j4gB1 GLN 306 HE22 0.43 -0.02 -0.04 -0.04 7.69 8.01 2j4gB1 ILE 307 H 0.16 0.26 0.14 -0.55 8.25 8.26 2j4gB1 ILE 307 HA 0.15 0.24 1.00 -0.75 4.18 4.81 2j4gB1 ILE 307 HB 0.11 -0.01 0.05 -0.04 1.89 2.00 2j4gB1 ILE 307 HG12 0.11 -0.07 -0.12 -0.04 1.49 1.37 2j4gB1 ILE 307 HG13 0.09 0.07 -0.47 -0.04 1.21 0.86 2j4gB1 ILE 307 HG23 0.19 -0.00 -0.10 -0.04 0.93 0.98 2j4gB1 ILE 307 HD13 0.03 0.02 -0.14 -0.04 0.88 0.75 2j4gB1 MET 308 H 0.19 0.52 0.32 -0.55 8.47 8.95 2j4gB1 MET 308 HA 0.35 0.43 0.74 -0.75 4.52 5.29 2j4gB1 MET 308 HB2 0.14 -0.08 0.14 -0.04 2.15 2.31 2j4gB1 MET 308 HB3 0.29 -0.06 0.00 -0.04 2.03 2.23 2j4gB1 MET 308 HG2 0.14 0.04 -0.19 -0.04 2.63 2.58 2j4gB1 MET 308 HG3 0.05 0.10 -0.16 -0.04 2.56 2.50 2j4gB1 MET 308 HE3 0.13 0.00 -0.26 -0.04 2.10 1.93 2j4gB1 TRP 309 H 0.37 0.39 0.31 -0.55 7.97 8.49 2j4gB1 TRP 309 HA 0.09 0.18 0.80 -0.75 4.62 4.94 2j4gB1 TRP 309 HB2 0.14 0.13 -0.36 -0.04 3.23 3.09 2j4gB1 TRP 309 HB3 0.14 -0.05 -0.08 -0.04 3.23 3.19 2j4gB1 TRP 309 HD1 0.12 -0.00 -0.15 -0.04 7.22 7.14 2j4gB1 TRP 309 HE1 0.12 -0.07 -0.09 -0.04 10.20 10.12 2j4gB1 TRP 309 HE3 0.16 0.21 0.08 -0.04 7.59 8.00 2j4gB1 TRP 309 HZ2 0.12 -0.08 -0.16 -0.04 7.44 7.27 2j4gB1 TRP 309 HZ3 0.18 0.27 -0.31 -0.04 7.13 7.23 2j4gB1 TRP 309 HH2 0.27 0.03 -0.53 -0.04 7.19 6.92 2j4gB1 THR 310 H -0.71 0.74 0.35 -0.55 8.28 8.11 2j4gB1 THR 310 HA -0.06 0.32 1.07 -0.75 4.39 4.96 2j4gB1 THR 310 HB -0.24 0.01 0.31 -0.04 4.32 4.36 2j4gB1 THR 310 HG23 -0.49 0.04 0.04 -0.04 1.22 0.77 2j4gB1 GLY 311 H -1.17 0.11 0.03 -0.55 8.43 6.86 2j4gB1 GLY 311 HA2 0.21 -0.00 0.20 -0.51 4.01 3.91 2j4gB1 GLY 311 HA3 -0.03 0.23 0.84 -0.51 4.01 4.54 2j4gB1 ASP 312 H -0.04 0.23 0.15 -0.55 8.40 8.19 2j4gB1 ASP 312 HA -0.11 -0.00 0.35 -0.75 4.63 4.12 2j4gB1 ASP 312 HB2 -0.06 0.06 0.11 -0.04 2.71 2.78 2j4gB1 ASP 312 HB3 -0.11 0.05 0.06 -0.04 2.70 2.66 2j4gB1 ARG 313 H -0.22 0.25 -0.24 -0.55 8.46 7.69 2j4gB1 ARG 313 HA -0.41 0.07 0.63 -0.75 4.34 3.87 2j4gB1 ARG 313 HB2 -0.16 0.05 -0.14 -0.04 1.90 1.62 2j4gB1 ARG 313 HB3 -0.27 0.00 -0.00 -0.04 1.80 1.49 2j4gB1 ARG 313 HG2 -0.18 0.02 0.05 -0.04 1.67 1.52 2j4gB1 ARG 313 HG3 -0.11 -0.07 -0.24 -0.04 1.67 1.21 2j4gB1 ARG 313 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2j4gB1 ARG 313 HD3 -0.05 0.09 0.00 -0.04 3.22 3.23 2j4gB1 VAL 314 H -0.74 0.16 0.04 -0.55 8.24 7.14 2j4gB1 VAL 314 HA -0.58 0.03 0.25 -0.75 4.13 3.07 2j4gB1 VAL 314 HB -0.98 -0.01 0.10 -0.04 2.12 1.18 2j4gB1 VAL 314 HG13 -0.57 0.01 -0.11 -0.04 0.97 0.27 2j4gB1 VAL 314 HG23 -1.64 -0.00 0.03 -0.04 0.95 -0.71 2j4gB1 ILE 315 H -0.53 0.11 -0.13 -0.55 8.25 7.15 2j4gB1 ILE 315 HA -0.46 0.19 0.94 -0.75 4.18 4.10 2j4gB1 ILE 315 HB -0.42 -0.03 0.09 -0.04 1.89 1.49 2j4gB1 ILE 315 HG12 -1.03 -0.15 -0.06 -0.04 1.49 0.22 2j4gB1 ILE 315 HG13 -0.62 -0.03 -0.03 -0.04 1.21 0.49 2j4gB1 ILE 315 HG23 -1.12 0.05 -0.04 -0.04 0.93 -0.22 2j4gB1 ILE 315 HD13 -0.55 0.06 -0.11 -0.04 0.88 0.24 2j4gB1 SER 316 H -0.17 0.41 0.17 -0.55 8.46 8.32 2j4gB1 SER 316 HA 0.15 0.08 0.43 -0.75 4.49 4.40 2j4gB1 SER 316 HB2 0.04 -0.04 0.19 -0.04 3.95 4.10 2j4gB1 SER 316 HB3 -0.07 0.03 -0.16 -0.04 3.93 3.69 2j4gB1 ASP 317 H 0.18 0.11 0.16 -0.55 8.40 8.30 2j4gB1 ASP 317 HA 0.24 0.18 0.69 -0.75 4.63 4.99 2j4gB1 ASP 317 HB2 0.06 0.03 -0.04 -0.04 2.71 2.72 2j4gB1 ASP 317 HB3 -0.05 -0.05 -0.34 -0.04 2.70 2.22 2j4gB1 ILE 318 H -0.10 0.15 0.11 -0.55 8.25 7.85 2j4gB1 ILE 318 HA 0.10 0.06 0.64 -0.75 4.18 4.22 2j4gB1 ILE 318 HB 0.12 0.03 0.08 -0.04 1.89 2.08 2j4gB1 ILE 318 HG12 0.21 0.05 -0.18 -0.04 1.49 1.52 2j4gB1 ILE 318 HG13 0.15 -0.01 -0.33 -0.04 1.21 0.97 2j4gB1 ILE 318 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.96 2j4gB1 ILE 318 HD13 0.14 0.02 -0.08 -0.04 0.88 0.91 2j4gB1 THR 319 H 0.09 0.11 0.27 -0.55 8.28 8.20 2j4gB1 THR 319 HA 0.04 0.21 0.87 -0.75 4.39 4.75 2j4gB1 THR 319 HB 0.05 -0.04 0.17 -0.04 4.32 4.45 2j4gB1 THR 319 HG23 0.04 0.09 -0.01 -0.04 1.22 1.30 2j4gB1 ARG 320 H 0.05 0.21 0.18 -0.55 8.46 8.35 2j4gB1 ARG 320 HA 0.06 0.15 0.48 -0.75 4.34 4.27 2j4gB1 ARG 320 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 2j4gB1 ARG 320 HB3 0.04 -0.03 0.16 -0.04 1.80 1.93 2j4gB1 ARG 320 HG2 0.04 0.01 -0.20 -0.04 1.67 1.48 2j4gB1 ARG 320 HG3 0.04 0.03 0.04 -0.04 1.67 1.74 2j4gB1 ARG 320 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.19 2j4gB1 ARG 320 HD3 0.03 0.05 -0.02 -0.04 3.22 3.23 2j4gB1 ASP 321 H 0.06 0.09 -0.05 -0.55 8.40 7.94 2j4gB1 ASP 321 HA 0.09 0.16 0.41 -0.75 4.63 4.54 2j4gB1 ASP 321 HB2 0.06 -0.04 0.10 -0.04 2.71 2.78 2j4gB1 ASP 321 HB3 0.08 0.07 -0.02 -0.04 2.70 2.79 2j4gB1 GLY 322 H 0.10 -0.01 -0.29 -0.55 8.43 7.68 2j4gB1 GLY 322 HA2 0.16 0.10 0.46 -0.51 4.01 4.22 2j4gB1 GLY 322 HA3 0.16 -0.02 0.31 -0.51 4.01 3.94 2j4gB1 ILE 323 H 0.14 0.49 -0.09 -0.55 8.25 8.25 2j4gB1 ILE 323 HA 0.16 0.04 0.52 -0.75 4.18 4.15 2j4gB1 ILE 323 HB 0.14 -0.02 0.07 -0.04 1.89 2.05 2j4gB1 ILE 323 HG12 0.08 0.08 -0.05 -0.04 1.49 1.56 2j4gB1 ILE 323 HG13 0.08 -0.07 0.12 -0.04 1.21 1.29 2j4gB1 ILE 323 HG23 0.07 0.02 0.05 -0.04 0.93 1.04 2j4gB1 ILE 323 HD13 0.17 0.01 -0.04 -0.04 0.88 0.98 2j4gB1 SER 324 H 0.11 0.44 -0.11 -0.55 8.46 8.36 2j4gB1 SER 324 HA 0.03 0.07 0.40 -0.75 4.49 4.23 2j4gB1 SER 324 HB2 0.09 0.02 0.06 -0.04 3.95 4.07 2j4gB1 SER 324 HB3 0.03 0.00 0.05 -0.04 3.93 3.98 2j4gB1 TRP 325 H 0.28 0.37 -0.30 -0.55 7.97 7.78 2j4gB1 TRP 325 HA -0.02 0.04 0.41 -0.75 4.62 4.29 2j4gB1 TRP 325 HB2 0.04 0.07 0.15 -0.04 3.23 3.45 2j4gB1 TRP 325 HB3 0.05 0.08 0.13 -0.04 3.23 3.45 2j4gB1 TRP 325 HD1 0.03 -0.01 0.01 -0.04 7.22 7.20 2j4gB1 TRP 325 HE1 0.03 0.00 -0.01 -0.04 10.20 10.18 2j4gB1 TRP 325 HE3 -0.08 0.05 -0.31 -0.04 7.59 7.21 2j4gB1 TRP 325 HZ2 0.06 0.02 -0.04 -0.04 7.44 7.43 2j4gB1 TRP 325 HZ3 0.01 -0.01 -0.13 -0.04 7.13 6.97 2j4gB1 TRP 325 HH2 0.13 -0.03 -0.06 -0.04 7.19 7.20 2j4gB1 ILE 326 H 0.18 0.37 -0.11 -0.55 8.25 8.14 2j4gB1 ILE 326 HA -0.42 0.04 0.53 -0.75 4.18 3.58 2j4gB1 ILE 326 HB -1.19 -0.07 0.04 -0.04 1.89 0.62 2j4gB1 ILE 326 HG12 -1.18 -0.00 -0.09 -0.04 1.49 0.18 2j4gB1 ILE 326 HG13 -0.51 0.06 -0.27 -0.04 1.21 0.45 2j4gB1 ILE 326 HG23 -0.23 0.04 0.11 -0.04 0.93 0.81 2j4gB1 ILE 326 HD13 -1.41 -0.01 -0.03 -0.04 0.88 -0.61 2j4gB1 ASN 327 H -0.09 0.66 0.01 -0.55 8.53 8.57 2j4gB1 ASN 327 HA -0.11 0.17 0.41 -0.75 4.76 4.48 2j4gB1 ASN 327 HB2 -0.03 0.00 0.13 -0.04 2.88 2.94 2j4gB1 ASN 327 HB3 -0.04 -0.02 -0.05 -0.04 2.79 2.65 2j4gB1 ASN 327 HD21 0.03 0.54 0.27 -0.04 7.03 7.82 2j4gB1 ASN 327 HD22 0.01 -0.08 0.02 -0.04 7.74 7.64 2j4gB1 GLU 328 H -0.16 0.45 -0.30 -0.55 8.60 8.05 2j4gB1 GLU 328 HA -0.12 0.03 0.47 -0.75 4.29 3.92 2j4gB1 GLU 328 HB2 -0.17 0.16 0.14 -0.04 2.09 2.18 2j4gB1 GLU 328 HB3 -0.34 0.08 0.05 -0.04 1.99 1.73 2j4gB1 GLU 328 HG2 -0.15 -0.00 -0.01 -0.04 2.34 2.14 2j4gB1 GLU 328 HG3 -0.11 -0.04 0.03 -0.04 2.34 2.19 2j4gB1 ARG 329 H -0.35 0.35 -0.27 -0.55 8.46 7.64 2j4gB1 ARG 329 HA -0.24 0.04 0.39 -0.75 4.34 3.78 2j4gB1 ARG 329 HB2 -0.51 0.17 0.16 -0.04 1.90 1.68 2j4gB1 ARG 329 HB3 -0.29 -0.07 -0.20 -0.04 1.80 1.20 2j4gB1 ARG 329 HG2 -0.44 -0.17 -0.07 -0.04 1.67 0.96 2j4gB1 ARG 329 HG3 -0.37 -0.02 -0.04 -0.04 1.67 1.20 2j4gB1 ARG 329 HD2 -0.82 0.05 0.03 -0.04 3.22 2.44 2j4gB1 ARG 329 HD3 -1.60 0.05 0.03 -0.04 3.22 1.65 2j4gB1 ILE 330 H -0.20 0.33 -0.01 -0.55 8.25 7.83 2j4gB1 ILE 330 HA -0.10 0.10 0.69 -0.75 4.18 4.13 2j4gB1 ILE 330 HB -0.04 0.05 0.03 -0.04 1.89 1.89 2j4gB1 ILE 330 HG12 -0.20 0.09 -0.12 -0.04 1.49 1.23 2j4gB1 ILE 330 HG13 -0.08 0.09 -0.12 -0.04 1.21 1.06 2j4gB1 ILE 330 HG23 -0.12 -0.03 -0.06 -0.04 0.93 0.68 2j4gB1 ILE 330 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 2j4gB1 LYS 331 H -0.10 0.16 -0.29 -0.55 8.42 7.63 2j4gB1 LYS 331 HA -0.06 0.02 0.27 -0.75 4.32 3.80 2j4gB1 LYS 331 HB2 -0.03 0.28 0.04 -0.04 1.87 2.12 2j4gB1 LYS 331 HB3 -0.04 -0.11 0.10 -0.04 1.79 1.70 2j4gB1 LYS 331 HG2 -0.07 -0.06 -0.62 -0.04 1.46 0.67 2j4gB1 LYS 331 HG3 -0.05 0.01 -0.30 -0.04 1.46 1.07 2j4gB1 LYS 331 HD2 -0.06 -0.09 -0.03 -0.04 1.69 1.46 2j4gB1 LYS 331 HD3 -0.09 0.22 -0.10 -0.04 1.68 1.67 2j4gB1 LYS 331 HE2 -0.07 -0.10 -0.04 -0.04 2.99 2.74 2j4gB1 LYS 331 HE3 -0.09 -0.03 0.03 -0.04 2.99 2.86 2j4gB1 ARG 332 H -0.04 0.25 -0.05 -0.55 8.46 8.07 2j4gB1 ARG 332 HA 0.01 0.05 0.48 -0.75 4.34 4.13 2j4gB1 ARG 332 HB2 0.05 0.02 0.05 -0.04 1.90 1.98 2j4gB1 ARG 332 HB3 0.02 0.20 -0.06 -0.04 1.80 1.92 2j4gB1 ARG 332 HG2 0.00 -0.03 -0.42 -0.04 1.67 1.18 2j4gB1 ARG 332 HG3 0.05 -0.09 -0.38 -0.04 1.67 1.21 2j4gB1 ARG 332 HD2 0.07 -0.22 -0.08 -0.04 3.22 2.94 2j4gB1 ARG 332 HD3 0.06 0.14 -0.05 -0.04 3.22 3.32 2j4gB1 PRO 333 HA 0.03 0.03 0.62 -0.51 4.44 4.60 2j4gB1 PRO 333 HB2 0.06 -0.09 -0.22 -0.04 2.28 2.00 2j4gB1 PRO 333 HB3 0.04 0.04 -0.29 -0.04 2.02 1.76 2j4gB1 PRO 333 HG2 0.04 0.06 -0.00 -0.04 2.03 2.09 2j4gB1 PRO 333 HG3 0.02 0.03 0.02 -0.04 2.03 2.07 2j4gB1 PRO 333 HD2 0.06 0.14 0.16 -0.04 3.68 4.01 2j4gB1 PRO 333 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 2j4gB1 ALA 334 H 0.06 0.11 0.27 -0.55 8.40 8.29 2j4gB1 ALA 334 HA 0.14 0.19 0.43 -0.75 4.34 4.35 2j4gB1 ALA 334 HB3 0.13 -0.02 0.04 -0.04 1.41 1.52 2j4gB1 TYR 335 H 0.34 0.71 0.29 -0.55 8.29 9.08 2j4gB1 TYR 335 HA 0.17 -0.09 0.83 -0.75 4.56 4.72 2j4gB1 TYR 335 HB2 0.16 0.05 -0.04 -0.04 3.06 3.19 2j4gB1 TYR 335 HB3 0.17 -0.04 -0.16 -0.04 2.98 2.91 2j4gB1 TYR 335 HD2 0.15 0.02 -0.36 -0.04 7.15 6.93 2j4gB1 TYR 335 HE2 -0.06 0.01 -0.27 -0.04 6.85 6.49 2j4gB1 ILE 336 H 0.08 0.87 0.19 -0.55 8.25 8.84 2j4gB1 ILE 336 HA 0.25 0.19 0.37 -0.75 4.18 4.23 2j4gB1 ILE 336 HB 0.08 0.05 0.21 -0.04 1.89 2.19 2j4gB1 ILE 336 HG12 0.22 0.09 -0.11 -0.04 1.49 1.65 2j4gB1 ILE 336 HG13 0.28 -0.05 -0.05 -0.04 1.21 1.36 2j4gB1 ILE 336 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2j4gB1 ILE 336 HD13 0.34 -0.02 -0.17 -0.04 0.88 0.99 2j4gB1 TRP 337 H 0.27 0.59 0.26 -0.55 7.97 8.54 2j4gB1 TRP 337 HA -0.09 0.13 0.65 -0.75 4.62 4.55 2j4gB1 TRP 337 HB2 -0.08 -0.00 -0.06 -0.04 3.23 3.05 2j4gB1 TRP 337 HB3 -0.12 -0.03 -0.00 -0.04 3.23 3.03 2j4gB1 TRP 337 HD1 -0.21 -0.01 -0.58 -0.04 7.22 6.38 2j4gB1 TRP 337 HE1 -0.26 -0.04 -0.16 -0.04 10.20 9.70 2j4gB1 TRP 337 HE3 -0.38 0.00 -0.16 -0.04 7.59 7.01 2j4gB1 TRP 337 HZ2 -0.34 0.08 -0.13 -0.04 7.44 7.00 2j4gB1 TRP 337 HZ3 -1.63 -0.02 -0.17 -0.04 7.13 5.27 2j4gB1 TRP 337 HH2 -0.51 0.08 -0.10 -0.04 7.19 6.61 2j4gB1 TRP 338 H -0.06 0.84 0.24 -0.55 7.97 8.44 2j4gB1 TRP 338 HA -0.08 0.16 0.93 -0.75 4.62 4.88 2j4gB1 TRP 338 HB2 -0.61 -0.02 0.03 -0.04 3.23 2.59 2j4gB1 TRP 338 HB3 -0.27 0.04 0.20 -0.04 3.23 3.16 2j4gB1 TRP 338 HD1 -0.04 0.23 0.19 -0.04 7.22 7.55 2j4gB1 TRP 338 HE1 -0.01 -0.06 -0.19 -0.04 10.20 9.89 2j4gB1 TRP 338 HE3 0.23 0.03 -0.00 -0.04 7.59 7.81 2j4gB1 TRP 338 HZ2 -0.29 0.06 -0.01 -0.04 7.44 7.16 2j4gB1 TRP 338 HZ3 0.23 0.02 -0.07 -0.04 7.13 7.27 2j4gB1 TRP 338 HH2 -0.38 -0.10 0.02 -0.04 7.19 6.69 2j4gB1 ASN 339 H -0.16 0.25 0.24 -0.55 8.53 8.31 2j4gB1 ASN 339 HA -0.12 0.11 0.63 -0.75 4.76 4.63 2j4gB1 ASN 339 HB2 -0.32 0.04 0.33 -0.04 2.88 2.88 2j4gB1 ASN 339 HB3 -0.23 -0.05 0.20 -0.04 2.79 2.66 2j4gB1 ASN 339 HD21 -0.46 -0.09 -0.01 -0.04 7.03 6.44 2j4gB1 ASN 339 HD22 -0.35 0.50 0.17 -0.04 7.74 8.02 2j4gB1 PHE 340 H -0.61 0.69 -0.01 -0.55 8.34 7.86 2j4gB1 PHE 340 HA -0.44 -0.05 0.43 -0.75 4.62 3.81 2j4gB1 PHE 340 HB2 -0.87 0.07 -0.04 -0.04 3.15 2.28 2j4gB1 PHE 340 HB3 -2.56 -0.04 -0.06 -0.04 3.06 0.36 2j4gB1 PHE 340 HD2 -0.22 -0.01 -0.20 -0.04 7.28 6.81 2j4gB1 PHE 340 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.27 2j4gB1 PHE 340 HZ 0.05 0.08 -0.19 -0.04 7.32 7.22 2j4gB1 PRO 341 HA -1.59 0.08 0.31 -0.51 4.44 2.73 2j4gB1 PRO 341 HB2 -0.44 -0.07 0.16 -0.04 2.28 1.90 2j4gB1 PRO 341 HB3 -0.88 0.19 0.17 -0.04 2.02 1.46 2j4gB1 PRO 341 HG2 -0.17 -0.26 0.14 -0.04 2.03 1.70 2j4gB1 PRO 341 HG3 -0.15 0.05 0.17 -0.04 2.03 2.06 2j4gB1 PRO 341 HD2 -0.10 0.09 0.12 -0.04 3.68 3.74 2j4gB1 PRO 341 HD3 -0.07 0.09 0.09 -0.04 3.65 3.72 2j4gB1 VAL 342 H -0.28 0.19 -0.13 -0.55 8.24 7.47 2j4gB1 VAL 342 HA -0.19 0.05 -0.91 -0.75 4.13 2.33 2j4gB1 VAL 342 HB -0.06 0.14 -0.39 -0.04 2.12 1.77 2j4gB1 VAL 342 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.67 2j4gB1 VAL 342 HG23 0.05 -0.07 -0.16 -0.04 0.95 0.72 2j4gB1 SER 343 H -0.17 0.06 0.09 -0.55 8.46 7.89 2j4gB1 SER 343 HA -0.32 0.28 0.86 -0.75 4.49 4.55 2j4gB1 SER 343 HB2 -0.12 0.22 0.07 -0.04 3.95 4.08 2j4gB1 SER 343 HB3 -0.17 0.14 -0.06 -0.04 3.93 3.80 2j4gB1 ASP 344 H 0.01 0.18 -0.07 -0.55 8.40 7.97 2j4gB1 ASP 344 HA 0.01 0.13 0.26 -0.75 4.63 4.27 2j4gB1 ASP 344 HB2 0.15 0.07 0.16 -0.04 2.71 3.05 2j4gB1 ASP 344 HB3 0.09 0.04 0.16 -0.04 2.70 2.95 2j4gB1 TYR 345 H -0.15 0.05 -0.49 -0.55 8.29 7.16 2j4gB1 TYR 345 HA -0.00 0.21 0.84 -0.75 4.56 4.85 2j4gB1 TYR 345 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.12 2j4gB1 TYR 345 HB3 0.05 0.00 -0.05 -0.04 2.98 2.94 2j4gB1 TYR 345 HD2 0.05 -0.11 -0.12 -0.04 7.15 6.93 2j4gB1 TYR 345 HE2 0.02 0.03 -0.10 -0.04 6.85 6.76 2j4gB1 VAL 346 H -0.33 0.35 -0.31 -0.55 8.24 7.40 2j4gB1 VAL 346 HA -0.03 0.15 0.55 -0.75 4.13 4.06 2j4gB1 VAL 346 HB -0.18 0.07 0.23 -0.04 2.12 2.19 2j4gB1 VAL 346 HG13 -0.19 0.00 -0.10 -0.04 0.97 0.64 2j4gB1 VAL 346 HG23 -0.48 -0.04 0.02 -0.04 0.95 0.40 2j4gB1 ARG 347 H 0.07 0.10 -0.09 -0.55 8.46 7.98 2j4gB1 ARG 347 HA 0.09 0.12 0.23 -0.75 4.34 4.03 2j4gB1 ARG 347 HB2 0.14 -0.03 0.09 -0.04 1.90 2.07 2j4gB1 ARG 347 HB3 0.16 0.00 0.13 -0.04 1.80 2.05 2j4gB1 ARG 347 HG2 0.05 -0.05 0.02 -0.04 1.67 1.66 2j4gB1 ARG 347 HG3 0.08 0.01 -0.08 -0.04 1.67 1.64 2j4gB1 ARG 347 HD2 0.24 -0.14 0.01 -0.04 3.22 3.29 2j4gB1 ARG 347 HD3 0.15 -0.04 0.03 -0.04 3.22 3.32 2j4gB1 ASP 348 H 0.22 -0.01 -0.42 -0.55 8.40 7.64 2j4gB1 ASP 348 HA 0.33 0.34 0.83 -0.75 4.63 5.37 2j4gB1 ASP 348 HB2 0.04 -0.21 -0.29 -0.04 2.71 2.21 2j4gB1 ASP 348 HB3 0.08 0.26 -0.42 -0.04 2.70 2.59 2j4gB1 HIS 349 H 0.31 0.52 -0.03 -0.55 8.41 8.67 2j4gB1 HIS 349 HA 0.27 0.18 0.99 -0.75 4.63 5.32 2j4gB1 HIS 349 HB2 -0.01 0.12 0.06 -0.04 3.26 3.40 2j4gB1 HIS 349 HB3 -0.00 0.06 -0.11 -0.04 3.20 3.10 2j4gB1 HIS 349 HD2 0.06 0.07 -0.08 -0.04 6.97 6.97 2j4gB1 HIS 349 HE1 0.06 -0.03 -0.13 -0.04 7.75 7.61 2j4gB1 LEU 350 H -0.23 0.17 0.17 -0.55 8.37 7.94 2j4gB1 LEU 350 HA -0.37 0.11 0.84 -0.75 4.35 4.17 2j4gB1 LEU 350 HB2 -0.49 -0.01 0.12 -0.04 1.64 1.22 2j4gB1 LEU 350 HB3 -0.42 -0.01 -0.02 -0.04 1.64 1.14 2j4gB1 LEU 350 HG -2.39 0.03 -0.08 -0.04 1.64 -0.84 2j4gB1 LEU 350 HD13 -0.49 -0.01 -0.01 -0.04 0.93 0.38 2j4gB1 LEU 350 HD23 -1.29 0.02 -0.04 -0.04 0.89 -0.46 2j4gB1 LEU 351 H -0.19 0.13 0.02 -0.55 8.37 7.77 2j4gB1 LEU 351 HA -0.01 0.19 0.88 -0.75 4.35 4.65 2j4gB1 LEU 351 HB2 -0.33 0.07 0.17 -0.04 1.64 1.51 2j4gB1 LEU 351 HB3 -0.05 0.00 0.00 -0.04 1.64 1.56 2j4gB1 LEU 351 HG -0.13 -0.01 -0.27 -0.04 1.64 1.18 2j4gB1 LEU 351 HD13 -0.08 0.02 -0.22 -0.04 0.93 0.61 2j4gB1 LEU 351 HD23 0.00 0.03 -0.59 -0.04 0.89 0.29 2j4gB1 LEU 352 H 0.02 0.67 0.30 -0.55 8.37 8.81 2j4gB1 LEU 352 HA 0.06 0.14 0.60 -0.75 4.35 4.40 2j4gB1 LEU 352 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 2j4gB1 LEU 352 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 2j4gB1 LEU 352 HG -0.18 0.02 -0.22 -0.04 1.64 1.22 2j4gB1 LEU 352 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.66 2j4gB1 LEU 352 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.57 2j4gB1 GLY 353 H 0.24 0.05 -0.04 -0.55 8.43 8.14 2j4gB1 GLY 353 HA2 0.28 0.08 0.46 -0.51 4.01 4.32 2j4gB1 GLY 353 HA3 0.08 -0.01 0.30 -0.51 4.01 3.87 2j4gB1 PRO 354 HA 0.16 0.08 0.35 -0.51 4.44 4.52 2j4gB1 PRO 354 HB2 -0.59 0.03 -0.23 -0.04 2.28 1.45 2j4gB1 PRO 354 HB3 -1.03 0.06 -0.02 -0.04 2.02 0.99 2j4gB1 PRO 354 HG2 -0.88 -0.01 -0.03 -0.04 2.03 1.06 2j4gB1 PRO 354 HG3 -2.93 -0.02 -0.01 -0.04 2.03 -0.98 2j4gB1 PRO 354 HD2 -0.54 0.06 0.16 -0.04 3.68 3.31 2j4gB1 PRO 354 HD3 -1.85 0.14 0.11 -0.04 3.65 2.00 2j4gB1 VAL 355 H 0.26 0.14 0.12 -0.55 8.24 8.21 2j4gB1 VAL 355 HA 0.07 0.14 0.77 -0.75 4.13 4.37 2j4gB1 VAL 355 HB 0.31 -0.03 0.09 -0.04 2.12 2.45 2j4gB1 VAL 355 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 2j4gB1 VAL 355 HG23 0.63 0.05 0.00 -0.04 0.95 1.59 2j4gB1 TYR 356 H -0.24 0.35 0.14 -0.55 8.29 7.99 2j4gB1 TYR 356 HA -0.08 0.13 0.46 -0.75 4.56 4.32 2j4gB1 TYR 356 HB2 -0.10 -0.08 0.10 -0.04 3.06 2.94 2j4gB1 TYR 356 HB3 -0.18 0.07 -0.25 -0.04 2.98 2.58 2j4gB1 TYR 356 HD2 -0.19 0.03 -0.32 -0.04 7.15 6.63 2j4gB1 TYR 356 HE2 -0.16 0.03 -0.05 -0.04 6.85 6.62 2j4gB1 GLY 357 H 0.07 0.20 0.07 -0.55 8.43 8.22 2j4gB1 GLY 357 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 2j4gB1 GLY 357 HA3 -0.10 0.18 0.64 -0.51 4.01 4.21 2j4gB1 ASN 358 H -0.39 0.12 -0.34 -0.55 8.53 7.37 2j4gB1 ASN 358 HA -0.20 0.07 0.70 -0.75 4.76 4.58 2j4gB1 ASN 358 HB2 -1.16 0.04 -0.03 -0.04 2.88 1.69 2j4gB1 ASN 358 HB3 -0.50 0.11 -0.02 -0.04 2.79 2.34 2j4gB1 ASN 358 HD21 -3.02 0.05 -0.07 -0.04 7.03 3.95 2j4gB1 ASN 358 HD22 -1.58 0.04 -0.12 -0.04 7.74 6.03 2j4gB1 ASP 359 H -0.03 0.61 0.31 -0.55 8.40 8.75 2j4gB1 ASP 359 HA 0.02 0.01 0.43 -0.75 4.63 4.34 2j4gB1 ASP 359 HB2 0.02 0.01 0.27 -0.04 2.71 2.97 2j4gB1 ASP 359 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 2j4gB1 THR 360 H 0.05 0.12 0.17 -0.55 8.28 8.07 2j4gB1 THR 360 HA 0.09 0.23 0.61 -0.75 4.39 4.57 2j4gB1 THR 360 HB 0.05 0.24 0.05 -0.04 4.32 4.62 2j4gB1 THR 360 HG23 0.22 0.03 0.06 -0.04 1.22 1.48 2j4gB1 THR 361 H 0.01 -0.01 -0.33 -0.55 8.28 7.41 2j4gB1 THR 361 HA -0.02 0.31 0.81 -0.75 4.39 4.72 2j4gB1 THR 361 HB -0.00 0.07 0.13 -0.04 4.32 4.47 2j4gB1 THR 361 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 2j4gB1 ILE 362 H -0.02 0.21 -0.22 -0.55 8.25 7.66 2j4gB1 ILE 362 HA -0.01 0.22 0.68 -0.75 4.18 4.33 2j4gB1 ILE 362 HB 0.03 -0.01 0.12 -0.04 1.89 1.99 2j4gB1 ILE 362 HG12 0.03 -0.11 -0.13 -0.04 1.49 1.23 2j4gB1 ILE 362 HG13 0.02 0.17 -0.19 -0.04 1.21 1.17 2j4gB1 ILE 362 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 2j4gB1 ILE 362 HD13 0.07 -0.02 -0.24 -0.04 0.88 0.65 2j4gB1 ALA 363 H -0.08 0.16 -0.29 -0.55 8.40 7.65 2j4gB1 ALA 363 HA -0.13 0.07 0.26 -0.75 4.34 3.79 2j4gB1 ALA 363 HB3 -0.13 0.10 0.01 -0.04 1.41 1.35 2j4gB1 LYS 364 H -0.01 -1.17 0.02 -0.55 8.42 6.70 2j4gB1 LYS 364 HA -0.03 0.18 -0.11 -0.75 4.32 3.60 2j4gB1 LYS 364 HB2 -0.03 0.01 -0.05 -0.04 1.87 1.76 2j4gB1 LYS 364 HB3 -0.01 -0.08 -0.04 -0.04 1.79 1.62 2j4gB1 LYS 364 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 2j4gB1 LYS 364 HG3 -0.01 0.06 0.03 -0.04 1.46 1.50 2j4gB1 LYS 364 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2j4gB1 LYS 364 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2j4gB1 LYS 364 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2j4gB1 LYS 364 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 2j4gB1 GLU 365 H -0.00 -0.27 0.03 -0.55 8.60 7.82 2j4gB1 GLU 365 HA 0.02 0.19 0.70 -0.75 4.29 4.44 2j4gB1 GLU 365 HB2 0.04 0.06 0.04 -0.04 2.09 2.18 2j4gB1 GLU 365 HB3 0.03 -0.04 0.12 -0.04 1.99 2.06 2j4gB1 GLU 365 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 2j4gB1 GLU 365 HG3 0.03 -0.07 0.02 -0.04 2.34 2.27 2j4gB1 MET 366 H 0.01 0.33 -0.45 -0.55 8.47 7.82 2j4gB1 MET 366 HA 0.08 0.17 0.93 -0.75 4.52 4.95 2j4gB1 MET 366 HB2 0.11 0.12 0.07 -0.04 2.15 2.41 2j4gB1 MET 366 HB3 0.12 -0.13 -0.11 -0.04 2.03 1.87 2j4gB1 MET 366 HG2 0.01 -0.02 -0.16 -0.04 2.63 2.42 2j4gB1 MET 366 HG3 0.02 0.08 -0.16 -0.04 2.56 2.46 2j4gB1 MET 366 HE3 0.18 -0.03 -0.13 -0.04 2.10 2.07 2j4gB1 SER 367 H 0.10 0.50 -0.07 -0.55 8.46 8.43 2j4gB1 SER 367 HA 0.04 0.10 0.61 -0.75 4.49 4.49 2j4gB1 SER 367 HB2 0.28 -0.11 -0.06 -0.04 3.95 4.02 2j4gB1 SER 367 HB3 0.27 -0.04 0.02 -0.04 3.93 4.14 2j4gB1 GLY 368 H -0.08 0.23 0.21 -0.55 8.43 8.24 2j4gB1 GLY 368 HA2 -0.16 0.34 0.75 -0.51 4.01 4.43 2j4gB1 GLY 368 HA3 -1.06 -0.05 0.22 -0.51 4.01 2.61 2j4gB1 PHE 369 H 0.01 0.72 0.20 -0.55 8.34 8.72 2j4gB1 PHE 369 HA 0.02 0.12 0.62 -0.75 4.62 4.63 2j4gB1 PHE 369 HB2 -0.00 0.02 -0.08 -0.04 3.15 3.05 2j4gB1 PHE 369 HB3 0.01 0.04 0.13 -0.04 3.06 3.21 2j4gB1 PHE 369 HD2 0.09 0.01 -0.13 -0.04 7.28 7.21 2j4gB1 PHE 369 HE2 -0.07 -0.07 -0.09 -0.04 7.38 7.11 2j4gB1 PHE 369 HZ -1.14 -0.08 -0.06 -0.04 7.32 6.01 2j4gB1 VAL 370 H -0.21 0.79 0.24 -0.55 8.24 8.51 2j4gB1 VAL 370 HA 0.03 0.37 0.87 -0.75 4.13 4.65 2j4gB1 VAL 370 HB -0.13 -0.09 -0.39 -0.04 2.12 1.47 2j4gB1 VAL 370 HG13 0.07 -0.03 -0.49 -0.04 0.97 0.48 2j4gB1 VAL 370 HG23 -0.11 0.01 -0.20 -0.04 0.95 0.61 2j4gB1 THR 371 H 0.03 0.59 0.34 -0.55 8.28 8.69 2j4gB1 THR 371 HA 0.05 0.21 1.00 -0.75 4.39 4.89 2j4gB1 THR 371 HB 0.41 -0.00 0.11 -0.04 4.32 4.79 2j4gB1 THR 371 HG23 0.16 0.01 0.11 -0.04 1.22 1.46 2j4gB1 ASN 372 H -0.20 0.45 0.12 -0.55 8.53 8.36 2j4gB1 ASN 372 HA -0.28 0.32 0.78 -0.75 4.76 4.83 2j4gB1 ASN 372 HB2 -0.42 -0.01 -0.05 -0.04 2.88 2.37 2j4gB1 ASN 372 HB3 -0.02 -0.08 0.08 -0.04 2.79 2.72 2j4gB1 ASN 372 HD21 0.20 -0.04 -0.25 -0.04 7.03 6.90 2j4gB1 ASN 372 HD22 0.33 -0.01 -0.12 -0.04 7.74 7.89 2j4gB1 PRO 373 HA -0.11 0.11 0.49 -0.51 4.44 4.43 2j4gB1 PRO 373 HB2 0.30 0.04 0.04 -0.04 2.28 2.63 2j4gB1 PRO 373 HB3 0.19 0.07 -0.01 -0.04 2.02 2.22 2j4gB1 PRO 373 HG2 0.05 0.00 -0.14 -0.04 2.03 1.90 2j4gB1 PRO 373 HG3 0.28 0.03 -0.08 -0.04 2.03 2.22 2j4gB1 PRO 373 HD2 -0.11 0.11 0.25 -0.04 3.68 3.89 2j4gB1 PRO 373 HD3 -0.06 0.43 0.09 -0.04 3.65 4.07 2j4gB1 MET 374 H -0.07 0.16 0.02 -0.55 8.47 8.04 2j4gB1 MET 374 HA -0.32 -0.07 0.55 -0.75 4.52 3.93 2j4gB1 MET 374 HB2 -0.06 0.12 0.06 -0.04 2.15 2.23 2j4gB1 MET 374 HB3 -0.13 -0.09 0.11 -0.04 2.03 1.88 2j4gB1 MET 374 HG2 -0.18 0.05 0.02 -0.04 2.63 2.48 2j4gB1 MET 374 HG3 -0.22 0.05 -0.05 -0.04 2.56 2.30 2j4gB1 MET 374 HE3 -0.13 0.04 -0.16 -0.04 2.10 1.81 2j4gB1 GLU 375 H -0.62 0.14 0.08 -0.55 8.60 7.65 2j4gB1 GLU 375 HA -0.96 0.11 0.47 -0.75 4.29 3.15 2j4gB1 GLU 375 HB2 -0.18 0.22 0.04 -0.04 2.09 2.13 2j4gB1 GLU 375 HB3 -0.54 0.01 0.04 -0.04 1.99 1.47 2j4gB1 GLU 375 HG2 -0.57 -0.04 0.03 -0.04 2.34 1.71 2j4gB1 GLU 375 HG3 -0.75 0.02 -0.38 -0.04 2.34 1.18 2j4gB1 HIS 376 H -0.30 0.03 -0.38 -0.55 8.41 7.22 2j4gB1 HIS 376 HA -0.02 0.11 0.72 -0.75 4.63 4.68 2j4gB1 HIS 376 HB2 -0.16 -0.02 0.09 -0.04 3.26 3.13 2j4gB1 HIS 376 HB3 -0.12 -0.03 -0.00 -0.04 3.20 3.00 2j4gB1 HIS 376 HD2 -0.26 -0.01 0.03 -0.04 6.97 6.68 2j4gB1 HIS 376 HE1 0.21 0.05 0.01 -0.04 7.75 7.98 2j4gB1 ALA 377 H -0.14 0.20 0.06 -0.55 8.40 7.97 2j4gB1 ALA 377 HA -0.45 0.18 0.10 -0.75 4.34 3.41 2j4gB1 ALA 377 HB3 -1.21 0.02 0.02 -0.04 1.41 0.19 2j4gB1 GLU 378 H -0.27 0.09 -0.00 -0.55 8.60 7.87 2j4gB1 GLU 378 HA -0.31 0.17 0.47 -0.75 4.29 3.86 2j4gB1 GLU 378 HB2 -0.16 -0.01 -0.04 -0.04 2.09 1.83 2j4gB1 GLU 378 HB3 -0.19 0.09 -0.02 -0.04 1.99 1.83 2j4gB1 GLU 378 HG2 -0.22 -0.07 -0.02 -0.04 2.34 1.99 2j4gB1 GLU 378 HG3 -0.16 -0.12 -0.16 -0.04 2.34 1.86 2j4gB1 SER 379 H -0.12 0.05 -0.44 -0.55 8.46 7.40 2j4gB1 SER 379 HA -0.12 0.11 0.37 -0.75 4.49 4.09 2j4gB1 SER 379 HB2 -0.09 0.07 -0.03 -0.04 3.95 3.85 2j4gB1 SER 379 HB3 -0.15 0.04 0.00 -0.04 3.93 3.79 2j4gB1 SER 380 H -0.09 0.33 -0.33 -0.55 8.46 7.82 2j4gB1 SER 380 HA -0.04 0.06 0.50 -0.75 4.49 4.25 2j4gB1 SER 380 HB2 0.05 0.29 0.10 -0.04 3.95 4.35 2j4gB1 SER 380 HB3 0.13 -0.07 0.08 -0.04 3.93 4.03 2j4gB1 LYS 381 H -0.15 0.36 -0.48 -0.55 8.42 7.60 2j4gB1 LYS 381 HA 0.01 0.01 0.33 -0.75 4.32 3.92 2j4gB1 LYS 381 HB2 -0.33 0.13 0.03 -0.04 1.87 1.66 2j4gB1 LYS 381 HB3 -0.80 0.03 0.01 -0.04 1.79 0.99 2j4gB1 LYS 381 HG2 -0.58 -0.03 -0.01 -0.04 1.46 0.79 2j4gB1 LYS 381 HG3 -0.40 -0.00 0.13 -0.04 1.46 1.15 2j4gB1 LYS 381 HD2 -0.52 -0.01 0.03 -0.04 1.69 1.15 2j4gB1 LYS 381 HD3 -1.51 0.07 -0.01 -0.04 1.68 0.18 2j4gB1 LYS 381 HE2 -0.62 0.06 -0.09 -0.04 2.99 2.30 2j4gB1 LYS 381 HE3 -0.45 -0.12 -0.12 -0.04 2.99 2.26 2j4gB1 ILE 382 H -0.03 0.28 -0.35 -0.55 8.25 7.60 2j4gB1 ILE 382 HA -0.00 0.07 0.45 -0.75 4.18 3.94 2j4gB1 ILE 382 HB 0.04 0.07 0.10 -0.04 1.89 2.06 2j4gB1 ILE 382 HG12 -0.23 -0.04 -0.05 -0.04 1.49 1.13 2j4gB1 ILE 382 HG13 -0.12 -0.04 -0.02 -0.04 1.21 1.00 2j4gB1 ILE 382 HG23 0.07 0.05 -0.16 -0.04 0.93 0.84 2j4gB1 ILE 382 HD13 -0.12 0.02 0.03 -0.04 0.88 0.78 2j4gB1 ALA 383 H 0.14 0.21 -0.11 -0.55 8.40 8.09 2j4gB1 ALA 383 HA 0.39 0.03 0.46 -0.75 4.34 4.45 2j4gB1 ALA 383 HB3 0.25 0.05 0.03 -0.04 1.41 1.70 2j4gB1 ILE 384 H 0.23 0.54 -0.04 -0.55 8.25 8.43 2j4gB1 ILE 384 HA 0.26 0.04 0.43 -0.75 4.18 4.15 2j4gB1 ILE 384 HB 0.33 -0.00 0.04 -0.04 1.89 2.22 2j4gB1 ILE 384 HG12 0.22 -0.01 -0.04 -0.04 1.49 1.62 2j4gB1 ILE 384 HG13 0.20 0.04 0.00 -0.04 1.21 1.41 2j4gB1 ILE 384 HG23 0.39 0.02 -0.24 -0.04 0.93 1.05 2j4gB1 ILE 384 HD13 0.33 -0.03 -0.20 -0.04 0.88 0.93 2j4gB1 TYR 385 H 0.49 0.56 -0.21 -0.55 8.29 8.57 2j4gB1 TYR 385 HA 0.10 0.10 0.43 -0.75 4.56 4.44 2j4gB1 TYR 385 HB2 0.46 0.05 0.12 -0.04 3.06 3.65 2j4gB1 TYR 385 HB3 0.23 0.10 0.15 -0.04 2.98 3.42 2j4gB1 TYR 385 HD2 0.02 -0.02 -0.18 -0.04 7.15 6.93 2j4gB1 TYR 385 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.75 2j4gB1 SER 386 H 0.39 0.25 -0.44 -0.55 8.46 8.11 2j4gB1 SER 386 HA 0.40 0.04 0.36 -0.75 4.49 4.54 2j4gB1 SER 386 HB2 0.38 0.08 0.18 -0.04 3.95 4.55 2j4gB1 SER 386 HB3 0.43 -0.09 0.06 -0.04 3.93 4.29 2j4gB1 VAL 387 H 0.29 0.71 -0.01 -0.55 8.24 8.68 2j4gB1 VAL 387 HA 0.07 -0.05 0.46 -0.75 4.13 3.86 2j4gB1 VAL 387 HB 0.28 0.10 0.14 -0.04 2.12 2.60 2j4gB1 VAL 387 HG13 0.41 -0.02 -0.14 -0.04 0.97 1.17 2j4gB1 VAL 387 HG23 0.53 0.03 0.01 -0.04 0.95 1.48 2j4gB1 ALA 388 H 0.13 0.49 -0.37 -0.55 8.40 8.10 2j4gB1 ALA 388 HA 0.06 -0.00 0.32 -0.75 4.34 3.96 2j4gB1 ALA 388 HB3 -0.08 0.13 0.06 -0.04 1.41 1.48 2j4gB1 SER 389 H 0.04 0.36 -0.24 -0.55 8.46 8.07 2j4gB1 SER 389 HA -0.01 0.04 0.39 -0.75 4.49 4.16 2j4gB1 SER 389 HB2 -0.03 0.08 0.11 -0.04 3.95 4.07 2j4gB1 SER 389 HB3 0.26 0.05 0.17 -0.04 3.93 4.38 2j4gB1 TYR 390 H 0.01 0.55 -0.13 -0.55 8.29 8.16 2j4gB1 TYR 390 HA -0.24 0.00 0.28 -0.75 4.56 3.85 2j4gB1 TYR 390 HB2 -1.73 -0.09 0.01 -0.04 3.06 1.22 2j4gB1 TYR 390 HB3 -0.60 0.07 0.11 -0.04 2.98 2.52 2j4gB1 TYR 390 HD2 -0.70 0.05 -0.09 -0.04 7.15 6.37 2j4gB1 TYR 390 HE2 -1.11 -0.01 -0.21 -0.04 6.85 5.48 2j4gB1 ALA 391 H -0.06 0.66 -0.25 -0.55 8.40 8.20 2j4gB1 ALA 391 HA -0.55 -0.04 0.38 -0.75 4.34 3.37 2j4gB1 ALA 391 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2j4gB1 TRP 392 H 0.11 0.48 -0.22 -0.55 7.97 7.80 2j4gB1 TRP 392 HA -0.15 -0.03 0.72 -0.75 4.62 4.41 2j4gB1 TRP 392 HB2 -0.14 0.14 0.11 -0.04 3.23 3.29 2j4gB1 TRP 392 HB3 -0.13 0.00 0.15 -0.04 3.23 3.21 2j4gB1 TRP 392 HD1 -0.14 0.11 -0.35 -0.04 7.22 6.79 2j4gB1 TRP 392 HE1 -0.14 -0.19 -0.17 -0.04 10.20 9.66 2j4gB1 TRP 392 HE3 -0.18 0.13 0.04 -0.04 7.59 7.54 2j4gB1 TRP 392 HZ2 0.12 -0.15 -0.23 -0.04 7.44 7.14 2j4gB1 TRP 392 HZ3 -0.30 0.01 0.02 -0.04 7.13 6.82 2j4gB1 TRP 392 HH2 0.25 0.10 -0.05 -0.04 7.19 7.46 2j4gB1 ASN 393 H 0.14 0.51 -0.06 -0.55 8.53 8.57 2j4gB1 ASN 393 HA -0.14 0.12 0.90 -0.75 4.76 4.89 2j4gB1 ASN 393 HB2 0.27 0.20 -0.07 -0.04 2.88 3.24 2j4gB1 ASN 393 HB3 0.10 -0.05 0.16 -0.04 2.79 2.96 2j4gB1 ASN 393 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.84 2j4gB1 ASN 393 HD22 0.05 0.50 -0.35 -0.04 7.74 7.89 2j4gB1 PRO 394 HA -0.18 0.07 0.57 -0.51 4.44 4.39 2j4gB1 PRO 394 HB2 -0.25 0.02 0.02 -0.04 2.28 2.03 2j4gB1 PRO 394 HB3 -0.91 0.03 0.09 -0.04 2.02 1.20 2j4gB1 PRO 394 HG2 -0.26 -0.10 0.03 -0.04 2.03 1.67 2j4gB1 PRO 394 HG3 -0.48 0.07 -0.01 -0.04 2.03 1.57 2j4gB1 PRO 394 HD2 -0.24 0.05 0.09 -0.04 3.68 3.54 2j4gB1 PRO 394 HD3 -0.31 0.25 -0.55 -0.04 3.65 3.00 2j4gB1 ALA 395 H -0.09 0.14 -0.14 -0.55 8.40 7.76 2j4gB1 ALA 395 HA -0.01 0.08 0.42 -0.75 4.34 4.07 2j4gB1 ALA 395 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 2j4gB1 LYS 396 H 0.00 0.22 -0.38 -0.55 8.42 7.71 2j4gB1 LYS 396 HA 0.02 0.12 0.81 -0.75 4.32 4.52 2j4gB1 LYS 396 HB2 0.02 0.10 0.04 -0.04 1.87 1.99 2j4gB1 LYS 396 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 2j4gB1 LYS 396 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 2j4gB1 LYS 396 HG3 -0.01 -0.05 -0.10 -0.04 1.46 1.25 2j4gB1 LYS 396 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 2j4gB1 LYS 396 HD3 0.01 0.14 -0.05 -0.04 1.68 1.73 2j4gB1 LYS 396 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 2j4gB1 LYS 396 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 2j4gB1 TYR 397 H 0.14 0.42 -0.36 -0.55 8.29 7.95 2j4gB1 TYR 397 HA 0.04 0.01 0.37 -0.75 4.56 4.23 2j4gB1 TYR 397 HB2 0.06 0.15 0.11 -0.04 3.06 3.34 2j4gB1 TYR 397 HB3 0.10 0.03 0.18 -0.04 2.98 3.25 2j4gB1 TYR 397 HD2 0.07 0.02 -0.15 -0.04 7.15 7.05 2j4gB1 TYR 397 HE2 0.03 0.01 -0.00 -0.04 6.85 6.84 2j4gB1 ASP 398 H -0.41 0.23 0.16 -0.55 8.40 7.83 2j4gB1 ASP 398 HA -0.20 0.07 0.75 -0.75 4.63 4.50 2j4gB1 ASP 398 HB2 -0.07 0.23 0.02 -0.04 2.71 2.85 2j4gB1 ASP 398 HB3 -0.10 0.03 0.22 -0.04 2.70 2.81 2j4gB1 THR 399 H -0.32 0.22 0.10 -0.55 8.28 7.73 2j4gB1 THR 399 HA -0.38 0.19 0.37 -0.75 4.39 3.81 2j4gB1 THR 399 HB -0.32 -0.14 0.14 -0.04 4.32 3.96 2j4gB1 THR 399 HG23 -0.53 0.08 -0.21 -0.04 1.22 0.52 2j4gB1 TRP 400 H 0.03 0.10 -0.01 -0.55 7.97 7.54 2j4gB1 TRP 400 HA 0.02 0.10 0.49 -0.75 4.62 4.47 2j4gB1 TRP 400 HB2 -0.05 0.00 0.09 -0.04 3.23 3.24 2j4gB1 TRP 400 HB3 0.00 0.05 -0.01 -0.04 3.23 3.23 2j4gB1 TRP 400 HD1 -0.13 0.02 0.03 -0.04 7.22 7.09 2j4gB1 TRP 400 HE1 -0.24 0.00 -0.02 -0.04 10.20 9.90 2j4gB1 TRP 400 HE3 -0.37 0.01 0.04 -0.04 7.59 7.23 2j4gB1 TRP 400 HZ2 -0.33 -0.04 -0.04 -0.04 7.44 6.99 2j4gB1 TRP 400 HZ3 -1.94 0.05 -0.01 -0.04 7.13 5.19 2j4gB1 TRP 400 HH2 -0.55 -0.03 -0.01 -0.04 7.19 6.56 2j4gB1 GLN 401 H 0.15 0.08 -0.15 -0.55 8.47 7.99 2j4gB1 GLN 401 HA 0.20 0.06 0.45 -0.75 4.36 4.31 2j4gB1 GLN 401 HB2 0.09 -0.05 0.07 -0.04 2.15 2.22 2j4gB1 GLN 401 HB3 0.05 0.08 0.06 -0.04 2.02 2.16 2j4gB1 GLN 401 HG2 0.05 0.06 -0.03 -0.04 2.40 2.44 2j4gB1 GLN 401 HG3 0.08 0.07 -0.17 -0.04 2.39 2.33 2j4gB1 GLN 401 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.96 2j4gB1 GLN 401 HE22 0.07 0.08 -0.01 -0.04 7.69 7.79 2j4gB1 THR 402 H 0.06 0.46 -0.10 -0.55 8.28 8.15 2j4gB1 THR 402 HA 0.24 0.12 0.50 -0.75 4.39 4.49 2j4gB1 THR 402 HB 0.16 0.05 0.14 -0.04 4.32 4.62 2j4gB1 THR 402 HG23 0.44 0.01 -0.05 -0.04 1.22 1.58 2j4gB1 TRP 403 H 0.33 0.40 -0.11 -0.55 7.97 8.05 2j4gB1 TRP 403 HA 0.07 0.07 0.48 -0.75 4.62 4.49 2j4gB1 TRP 403 HB2 -0.05 -0.01 0.17 -0.04 3.23 3.30 2j4gB1 TRP 403 HB3 0.07 0.08 0.21 -0.04 3.23 3.55 2j4gB1 TRP 403 HD1 0.04 0.05 -0.38 -0.04 7.22 6.90 2j4gB1 TRP 403 HE1 0.05 0.48 0.12 -0.04 10.20 10.81 2j4gB1 TRP 403 HE3 0.34 0.11 -0.07 -0.04 7.59 7.93 2j4gB1 TRP 403 HZ2 0.09 -0.03 -0.20 -0.04 7.44 7.26 2j4gB1 TRP 403 HZ3 0.19 -0.03 -0.04 -0.04 7.13 7.21 2j4gB1 TRP 403 HH2 0.11 0.05 0.01 -0.04 7.19 7.33 2j4gB1 LYS 404 H 0.43 0.52 -0.12 -0.55 8.42 8.70 2j4gB1 LYS 404 HA -0.16 -0.03 0.48 -0.75 4.32 3.86 2j4gB1 LYS 404 HB2 0.18 0.13 0.16 -0.04 1.87 2.30 2j4gB1 LYS 404 HB3 0.09 -0.04 0.01 -0.04 1.79 1.81 2j4gB1 LYS 404 HG2 0.39 -0.07 0.02 -0.04 1.46 1.75 2j4gB1 LYS 404 HG3 0.76 0.13 0.09 -0.04 1.46 2.39 2j4gB1 LYS 404 HD2 0.28 -0.09 -0.05 -0.04 1.69 1.79 2j4gB1 LYS 404 HD3 0.24 -0.01 -0.09 -0.04 1.68 1.78 2j4gB1 LYS 404 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.99 2j4gB1 LYS 404 HE3 0.11 0.07 -0.03 -0.04 2.99 3.10 2j4gB1 ASP 405 H 0.08 0.55 -0.16 -0.55 8.40 8.33 2j4gB1 ASP 405 HA -0.03 0.01 0.37 -0.75 4.63 4.24 2j4gB1 ASP 405 HB2 0.22 0.05 0.17 -0.04 2.71 3.10 2j4gB1 ASP 405 HB3 0.19 0.06 -0.03 -0.04 2.70 2.89 2j4gB1 ALA 406 H -0.24 0.70 -0.10 -0.55 8.40 8.21 2j4gB1 ALA 406 HA -1.46 0.07 0.44 -0.75 4.34 2.64 2j4gB1 ALA 406 HB3 -0.27 0.01 0.13 -0.04 1.41 1.24 2j4gB1 ILE 407 H -0.39 0.54 -0.09 -0.55 8.25 7.75 2j4gB1 ILE 407 HA -0.28 -0.04 0.40 -0.75 4.18 3.51 2j4gB1 ILE 407 HB -0.44 0.14 0.16 -0.04 1.89 1.70 2j4gB1 ILE 407 HG12 -0.46 -0.08 -0.02 -0.04 1.49 0.90 2j4gB1 ILE 407 HG13 -0.73 0.12 0.08 -0.04 1.21 0.64 2j4gB1 ILE 407 HG23 -0.26 -0.05 -0.10 -0.04 0.93 0.49 2j4gB1 ILE 407 HD13 -1.43 -0.02 -0.10 -0.04 0.88 -0.71 2j4gB1 ARG 408 H -0.19 0.62 -0.19 -0.55 8.46 8.16 2j4gB1 ARG 408 HA -0.10 -0.07 0.28 -0.75 4.34 3.69 2j4gB1 ARG 408 HB2 -0.07 -0.08 0.06 -0.04 1.90 1.76 2j4gB1 ARG 408 HB3 -0.07 0.16 0.07 -0.04 1.80 1.91 2j4gB1 ARG 408 HG2 -0.04 0.09 -0.06 -0.04 1.67 1.62 2j4gB1 ARG 408 HG3 -0.05 -0.10 0.12 -0.04 1.67 1.60 2j4gB1 ARG 408 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.19 2j4gB1 ARG 408 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 2j4gB1 THR 409 H -0.18 0.41 -0.38 -0.55 8.28 7.59 2j4gB1 THR 409 HA -0.02 0.06 0.55 -0.75 4.39 4.22 2j4gB1 THR 409 HB -0.21 0.14 0.18 -0.04 4.32 4.40 2j4gB1 THR 409 HG23 0.19 -0.03 -0.09 -0.04 1.22 1.25 2j4gB1 ILE 410 H -0.13 0.40 -0.11 -0.55 8.25 7.87 2j4gB1 ILE 410 HA -0.05 0.08 0.55 -0.75 4.18 4.00 2j4gB1 ILE 410 HB -0.15 0.04 0.09 -0.04 1.89 1.82 2j4gB1 ILE 410 HG12 -0.22 -0.08 -0.04 -0.04 1.49 1.10 2j4gB1 ILE 410 HG13 0.00 0.07 -0.11 -0.04 1.21 1.13 2j4gB1 ILE 410 HG23 -0.15 -0.05 -0.13 -0.04 0.93 0.56 2j4gB1 ILE 410 HD13 -0.12 -0.00 -0.33 -0.04 0.88 0.38 2j4gB1 LEU 411 H -0.11 0.63 -0.14 -0.55 8.37 8.20 2j4gB1 LEU 411 HA -0.07 0.15 0.75 -0.75 4.35 4.42 2j4gB1 LEU 411 HB2 -0.11 0.02 -0.23 -0.04 1.64 1.27 2j4gB1 LEU 411 HB3 -0.10 -0.09 -0.02 -0.04 1.64 1.39 2j4gB1 LEU 411 HG -0.08 -0.17 -0.08 -0.04 1.64 1.28 2j4gB1 LEU 411 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 2j4gB1 LEU 411 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.67 2j4gB1 PRO 412 HA -0.05 0.10 0.44 -0.51 4.44 4.42 2j4gB1 PRO 412 HB2 -0.04 -0.07 0.04 -0.04 2.28 2.17 2j4gB1 PRO 412 HB3 -0.03 0.07 0.13 -0.04 2.02 2.14 2j4gB1 PRO 412 HG2 -0.03 0.00 0.04 -0.04 2.03 2.00 2j4gB1 PRO 412 HG3 -0.04 0.32 0.11 -0.04 2.03 2.38 2j4gB1 PRO 412 HD2 -0.05 -0.01 -0.03 -0.04 3.68 3.56 2j4gB1 PRO 412 HD3 -0.05 0.24 -0.67 -0.04 3.65 3.13 2j4gB1 SER 413 H -0.05 0.12 -0.30 -0.55 8.46 7.69 2j4gB1 SER 413 HA -0.03 0.12 0.34 -0.75 4.49 4.16 2j4gB1 SER 413 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2j4gB1 SER 413 HB3 -0.03 0.05 0.06 -0.04 3.93 3.96 2j4gB1 ALA 414 H -0.06 0.45 -0.40 -0.55 8.40 7.85 2j4gB1 ALA 414 HA -0.04 0.11 0.62 -0.75 4.34 4.28 2j4gB1 ALA 414 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.29 2j4gB1 ALA 415 H -0.05 0.36 -0.04 -0.55 8.40 8.12 2j4gB1 ALA 415 HA -0.10 0.10 0.27 -0.75 4.34 3.85 2j4gB1 ALA 415 HB3 -0.07 0.05 -0.00 -0.04 1.41 1.35 2j4gB1 GLU 416 H -0.03 0.16 -0.13 -0.55 8.60 8.06 2j4gB1 GLU 416 HA -0.00 0.10 0.41 -0.75 4.29 4.04 2j4gB1 GLU 416 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 2j4gB1 GLU 416 HB3 0.02 0.03 -0.11 -0.04 1.99 1.89 2j4gB1 GLU 416 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 2j4gB1 GLU 416 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2j4gB1 GLU 417 H -0.02 0.11 -0.34 -0.55 8.60 7.81 2j4gB1 GLU 417 HA 0.04 0.02 0.47 -0.75 4.29 4.07 2j4gB1 GLU 417 HB2 -0.04 0.20 0.12 -0.04 2.09 2.33 2j4gB1 GLU 417 HB3 -0.02 0.04 0.08 -0.04 1.99 2.06 2j4gB1 GLU 417 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.33 2j4gB1 GLU 417 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 2j4gB1 LEU 418 H -0.05 0.56 -0.11 -0.55 8.37 8.22 2j4gB1 LEU 418 HA -0.00 0.01 0.34 -0.75 4.35 3.94 2j4gB1 LEU 418 HB2 -0.10 0.02 0.05 -0.04 1.64 1.57 2j4gB1 LEU 418 HB3 -0.13 0.10 0.09 -0.04 1.64 1.66 2j4gB1 LEU 418 HG -0.15 -0.01 -0.12 -0.04 1.64 1.32 2j4gB1 LEU 418 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2j4gB1 LEU 418 HD23 -0.15 0.01 -0.04 -0.04 0.89 0.67 2j4gB1 GLU 419 H -0.07 0.56 -0.20 -0.55 8.60 8.34 2j4gB1 GLU 419 HA -0.22 0.03 0.39 -0.75 4.29 3.75 2j4gB1 GLU 419 HB2 0.00 0.13 0.19 -0.04 2.09 2.37 2j4gB1 GLU 419 HB3 0.16 -0.07 -0.10 -0.04 1.99 1.93 2j4gB1 GLU 419 HG2 -0.51 -0.04 0.01 -0.04 2.34 1.76 2j4gB1 GLU 419 HG3 -0.24 0.13 0.03 -0.04 2.34 2.22 2j4gB1 CYS 420 H 0.09 0.54 -0.18 -0.55 8.50 8.41 2j4gB1 CYS 420 HA 0.17 -0.05 0.43 -0.75 4.58 4.37 2j4gB1 CYS 420 HB2 0.14 0.01 0.09 -0.04 2.97 3.18 2j4gB1 CYS 420 HB3 0.17 0.15 0.18 -0.04 2.97 3.42 2j4gB1 PHE 421 H 0.16 0.61 -0.11 -0.55 8.34 8.45 2j4gB1 PHE 421 HA -0.56 -0.02 0.35 -0.75 4.62 3.64 2j4gB1 PHE 421 HB2 -0.34 -0.00 0.02 -0.04 3.15 2.80 2j4gB1 PHE 421 HB3 -0.20 0.09 0.12 -0.04 3.06 3.03 2j4gB1 PHE 421 HD2 -1.05 0.01 -0.07 -0.04 7.28 6.12 2j4gB1 PHE 421 HE2 -0.22 0.03 -0.15 -0.04 7.38 7.00 2j4gB1 PHE 421 HZ -0.04 -0.02 -0.15 -0.04 7.32 7.07 2j4gB1 ALA 422 H 0.08 0.92 -0.00 -0.55 8.40 8.85 2j4gB1 ALA 422 HA -0.11 0.00 0.38 -0.75 4.34 3.85 2j4gB1 ALA 422 HB3 0.21 0.07 0.05 -0.04 1.41 1.70 2j4gB1 MET 423 H 0.21 0.68 -0.23 -0.55 8.47 8.58 2j4gB1 MET 423 HA 0.10 -0.04 0.38 -0.75 4.52 4.21 2j4gB1 MET 423 HB2 0.21 0.12 0.14 -0.04 2.15 2.57 2j4gB1 MET 423 HB3 -0.25 0.25 0.19 -0.04 2.03 2.18 2j4gB1 MET 423 HG2 -0.28 0.02 0.01 -0.04 2.63 2.34 2j4gB1 MET 423 HG3 -0.45 -0.20 -0.02 -0.04 2.56 1.84 2j4gB1 MET 423 HE3 -0.02 0.04 -0.02 -0.04 2.10 2.06 2j4gB1 HIS 424 H -0.00 0.55 -0.45 -0.55 8.41 7.96 2j4gB1 HIS 424 HA 0.11 -0.03 0.79 -0.75 4.63 4.74 2j4gB1 HIS 424 HB2 0.47 0.19 0.13 -0.04 3.26 4.00 2j4gB1 HIS 424 HB3 0.21 -0.16 0.24 -0.04 3.20 3.45 2j4gB1 HIS 424 HD2 0.39 0.16 -0.00 -0.04 6.97 7.48 2j4gB1 HIS 424 HE1 0.05 -0.10 -0.03 -0.04 7.75 7.63 2j4gB1 ASN 425 H -0.01 0.52 -0.43 -0.55 8.53 8.06 2j4gB1 ASN 425 HA -0.00 -0.03 0.86 -0.75 4.76 4.84 2j4gB1 ASN 425 HB2 -0.53 0.14 0.11 -0.04 2.88 2.57 2j4gB1 ASN 425 HB3 -0.32 0.02 0.22 -0.04 2.79 2.67 2j4gB1 ASN 425 HD21 -0.53 -0.07 -0.04 -0.04 7.03 6.35 2j4gB1 ASN 425 HD22 -1.14 0.52 -0.04 -0.04 7.74 7.04 2j4gB1 SER 426 H 0.08 -0.12 0.07 -0.55 8.46 7.94 2j4gB1 SER 426 HA 0.10 -0.05 0.76 -0.75 4.49 4.55 2j4gB1 SER 426 HB2 0.08 -0.15 0.18 -0.04 3.95 4.02 2j4gB1 SER 426 HB3 0.08 0.16 0.03 -0.04 3.93 4.16 2j4gB1 ASP 427 H 0.10 -0.15 0.10 -0.55 8.40 7.90 2j4gB1 ASP 427 HA 0.05 0.11 0.56 -0.75 4.63 4.60 2j4gB1 ASP 427 HB2 0.07 0.08 -0.08 -0.04 2.71 2.73 2j4gB1 ASP 427 HB3 0.09 -0.11 0.00 -0.04 2.70 2.64 2j4gB1 LEU 428 H -0.01 0.07 0.18 -0.55 8.37 8.06 2j4gB1 LEU 428 HA -0.26 0.18 0.49 -0.75 4.35 4.01 2j4gB1 LEU 428 HB2 -0.01 0.16 0.10 -0.04 1.64 1.85 2j4gB1 LEU 428 HB3 -0.14 -0.01 0.05 -0.04 1.64 1.49 2j4gB1 LEU 428 HG 0.01 0.04 -0.15 -0.04 1.64 1.49 2j4gB1 LEU 428 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 2j4gB1 LEU 428 HD23 0.15 0.03 -0.07 -0.04 0.89 0.96 2j4gB1 GLY 429 H -0.06 -0.16 -0.16 -0.55 8.43 7.50 2j4gB1 GLY 429 HA2 0.01 -0.04 0.22 -0.51 4.01 3.70 2j4gB1 GLY 429 HA3 -0.07 0.18 0.47 -0.51 4.01 4.08 2j4gB1 PRO 430 HA 0.03 -0.01 0.48 -0.51 4.44 4.43 2j4gB1 PRO 430 HB2 0.04 0.04 -0.06 -0.04 2.28 2.26 2j4gB1 PRO 430 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 2j4gB1 PRO 430 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 2j4gB1 PRO 430 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 2j4gB1 PRO 430 HD2 0.06 0.09 0.17 -0.04 3.68 3.96 2j4gB1 PRO 430 HD3 0.04 0.09 0.08 -0.04 3.65 3.82 2j4gB1 ASN 431 H 0.06 0.17 0.20 -0.55 8.53 8.41 2j4gB1 ASN 431 HA 0.06 0.18 0.61 -0.75 4.76 4.86 2j4gB1 ASN 431 HB2 0.22 -0.03 0.09 -0.04 2.88 3.11 2j4gB1 ASN 431 HB3 0.07 0.32 -0.29 -0.04 2.79 2.84 2j4gB1 ASN 431 HD21 0.21 0.25 0.00 -0.04 7.03 7.45 2j4gB1 ASN 431 HD22 0.07 0.43 -0.20 -0.04 7.74 8.01 2j4gB1 GLY 432 H 0.03 0.26 0.15 -0.55 8.43 8.33 2j4gB1 GLY 432 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 2j4gB1 GLY 432 HA3 -0.12 0.07 0.35 -0.51 4.01 3.80 2j4gB1 HIS 433 H 0.02 0.06 -0.34 -0.55 8.41 7.61 2j4gB1 HIS 433 HA -0.07 0.19 0.75 -0.75 4.63 4.75 2j4gB1 HIS 433 HB2 -0.16 0.01 0.00 -0.04 3.26 3.07 2j4gB1 HIS 433 HB3 -0.21 -0.01 0.10 -0.04 3.20 3.04 2j4gB1 HIS 433 HD2 -0.24 0.03 0.01 -0.04 6.97 6.73 2j4gB1 HIS 433 HE1 -0.37 0.02 -0.06 -0.04 7.75 7.30 2j4gB1 GLY 434 H 0.10 0.40 -0.17 -0.55 8.43 8.21 2j4gB1 GLY 434 HA2 0.07 0.02 0.28 -0.51 4.01 3.87 2j4gB1 GLY 434 HA3 0.07 0.06 0.28 -0.51 4.01 3.91 2j4gB1 TYR 435 H 0.25 -0.01 -0.35 -0.55 8.29 7.64 2j4gB1 TYR 435 HA 0.02 0.13 0.71 -0.75 4.56 4.66 2j4gB1 TYR 435 HB2 0.01 0.08 -0.08 -0.04 3.06 3.03 2j4gB1 TYR 435 HB3 0.12 -0.05 -0.01 -0.04 2.98 3.00 2j4gB1 TYR 435 HD2 0.03 0.02 -0.19 -0.04 7.15 6.97 2j4gB1 TYR 435 HE2 0.03 -0.07 -0.16 -0.04 6.85 6.61 2j4gB1 ARG 436 H -0.36 0.23 0.19 -0.55 8.46 7.97 2j4gB1 ARG 436 HA -0.06 0.08 0.80 -0.75 4.34 4.41 2j4gB1 ARG 436 HB2 -0.07 0.01 -0.04 -0.04 1.90 1.76 2j4gB1 ARG 436 HB3 -0.03 -0.02 0.00 -0.04 1.80 1.71 2j4gB1 ARG 436 HG2 0.01 0.02 -0.58 -0.04 1.67 1.07 2j4gB1 ARG 436 HG3 0.00 0.01 -0.18 -0.04 1.67 1.46 2j4gB1 ARG 436 HD2 0.01 0.20 -0.25 -0.04 3.22 3.15 2j4gB1 ARG 436 HD3 0.02 -0.02 -0.38 -0.04 3.22 2.80 2j4gB1 ARG 437 H -0.03 0.13 0.23 -0.55 8.46 8.23 2j4gB1 ARG 437 HA -0.05 0.15 0.71 -0.75 4.34 4.40 2j4gB1 ARG 437 HB2 0.05 0.06 -0.01 -0.04 1.90 1.97 2j4gB1 ARG 437 HB3 0.06 0.03 0.05 -0.04 1.80 1.90 2j4gB1 ARG 437 HG2 -0.19 -0.07 -0.54 -0.04 1.67 0.83 2j4gB1 ARG 437 HG3 0.15 0.10 -0.07 -0.04 1.67 1.81 2j4gB1 ARG 437 HD2 -0.54 0.01 -0.04 -0.04 3.22 2.61 2j4gB1 ARG 437 HD3 -0.36 -0.02 0.02 -0.04 3.22 2.82 2j4gB1 GLU 438 H 0.16 0.14 0.08 -0.55 8.60 8.42 2j4gB1 GLU 438 HA 0.04 0.11 0.55 -0.75 4.29 4.23 2j4gB1 GLU 438 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 2j4gB1 GLU 438 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 2j4gB1 GLU 438 HG2 0.01 0.03 0.00 -0.04 2.34 2.35 2j4gB1 GLU 438 HG3 0.02 0.00 -0.05 -0.04 2.34 2.28 2j4gB1 GLU 439 H 0.05 0.31 0.16 -0.55 8.60 8.57 2j4gB1 GLU 439 HA 0.07 0.21 0.70 -0.75 4.29 4.52 2j4gB1 GLU 439 HB2 0.08 0.08 -0.24 -0.04 2.09 1.97 2j4gB1 GLU 439 HB3 0.08 -0.04 0.00 -0.04 1.99 1.99 2j4gB1 GLU 439 HG2 0.16 0.02 -0.04 -0.04 2.34 2.43 2j4gB1 GLU 439 HG3 0.11 0.16 0.13 -0.04 2.34 2.69 2j4gB1 SER 440 H 0.07 0.56 0.25 -0.55 8.46 8.80 2j4gB1 SER 440 HA 0.15 0.09 0.31 -0.75 4.49 4.28 2j4gB1 SER 440 HB2 0.13 0.11 -0.08 -0.04 3.95 4.07 2j4gB1 SER 440 HB3 0.18 -0.02 0.14 -0.04 3.93 4.19 2j4gB1 MET 441 H 0.01 0.13 -0.13 -0.55 8.47 7.93 2j4gB1 MET 441 HA 0.01 0.14 0.24 -0.75 4.52 4.15 2j4gB1 MET 441 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.11 2j4gB1 MET 441 HB3 -0.05 0.07 -0.05 -0.04 2.03 1.95 2j4gB1 MET 441 HG2 0.02 -0.08 -0.07 -0.04 2.63 2.46 2j4gB1 MET 441 HG3 -0.00 0.04 -0.03 -0.04 2.56 2.53 2j4gB1 MET 441 HE3 -0.01 0.01 0.01 -0.04 2.10 2.06 2j4gB1 ASP 442 H -0.08 0.06 -0.10 -0.55 8.40 7.74 2j4gB1 ASP 442 HA -0.08 0.10 0.44 -0.75 4.63 4.34 2j4gB1 ASP 442 HB2 -0.04 0.06 -0.00 -0.04 2.71 2.69 2j4gB1 ASP 442 HB3 -0.12 0.03 0.08 -0.04 2.70 2.65 2j4gB1 ILE 443 H 0.03 0.23 -0.34 -0.55 8.25 7.62 2j4gB1 ILE 443 HA -0.03 0.13 0.56 -0.75 4.18 4.09 2j4gB1 ILE 443 HB -0.08 -0.03 0.04 -0.04 1.89 1.78 2j4gB1 ILE 443 HG12 0.10 -0.06 -0.02 -0.04 1.49 1.47 2j4gB1 ILE 443 HG13 0.01 0.15 -0.29 -0.04 1.21 1.04 2j4gB1 ILE 443 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 2j4gB1 ILE 443 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.66 2j4gB1 GLN 444 H 0.00 0.34 -0.25 -0.55 8.47 8.01 2j4gB1 GLN 444 HA 0.01 0.00 0.36 -0.75 4.36 3.97 2j4gB1 GLN 444 HB2 0.02 0.09 0.12 -0.04 2.15 2.34 2j4gB1 GLN 444 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 2j4gB1 GLN 444 HG2 0.02 -0.03 0.03 -0.04 2.40 2.39 2j4gB1 GLN 444 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.35 2j4gB1 GLN 444 HE21 0.02 0.00 -0.04 -0.04 6.97 6.92 2j4gB1 GLN 444 HE22 0.03 0.03 -0.01 -0.04 7.69 7.69 2j4gB1 PRO 445 HA 0.02 0.09 0.57 -0.51 4.44 4.61 2j4gB1 PRO 445 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 2j4gB1 PRO 445 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 2j4gB1 PRO 445 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 2j4gB1 PRO 445 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2j4gB1 PRO 445 HD2 -0.02 0.16 -0.16 -0.04 3.68 3.63 2j4gB1 PRO 445 HD3 -0.01 0.23 0.12 -0.04 3.65 3.95 2j4gB1 ALA 446 H -0.00 0.20 -0.11 -0.55 8.40 7.94 2j4gB1 ALA 446 HA 0.04 -0.02 0.49 -0.75 4.34 4.10 2j4gB1 ALA 446 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2j4gB1 ALA 447 H -0.02 0.64 -0.13 -0.55 8.40 8.35 2j4gB1 ALA 447 HA -0.04 0.00 0.42 -0.75 4.34 3.98 2j4gB1 ALA 447 HB3 -0.01 0.04 0.07 -0.04 1.41 1.46 2j4gB1 GLU 448 H 0.04 0.47 -0.16 -0.55 8.60 8.41 2j4gB1 GLU 448 HA 0.06 0.04 0.35 -0.75 4.29 3.98 2j4gB1 GLU 448 HB2 0.04 0.10 0.16 -0.04 2.09 2.35 2j4gB1 GLU 448 HB3 0.04 0.03 0.15 -0.04 1.99 2.18 2j4gB1 GLU 448 HG2 0.05 -0.02 -0.07 -0.04 2.34 2.26 2j4gB1 GLU 448 HG3 0.04 -0.01 0.05 -0.04 2.34 2.39 2j4gB1 ARG 449 H 0.08 0.63 -0.01 -0.55 8.46 8.61 2j4gB1 ARG 449 HA 0.09 0.04 0.50 -0.75 4.34 4.21 2j4gB1 ARG 449 HB2 0.08 0.13 0.15 -0.04 1.90 2.21 2j4gB1 ARG 449 HB3 0.13 -0.03 0.17 -0.04 1.80 2.03 2j4gB1 ARG 449 HG2 0.12 -0.02 -0.05 -0.04 1.67 1.68 2j4gB1 ARG 449 HG3 0.08 0.02 0.06 -0.04 1.67 1.79 2j4gB1 ARG 449 HD2 0.10 -0.09 0.01 -0.04 3.22 3.20 2j4gB1 ARG 449 HD3 0.07 0.00 0.00 -0.04 3.22 3.26 2j4gB1 PHE 450 H 0.24 0.51 -0.08 -0.55 8.34 8.45 2j4gB1 PHE 450 HA 0.14 -0.06 0.35 -0.75 4.62 4.29 2j4gB1 PHE 450 HB2 -0.01 -0.06 0.11 -0.04 3.15 3.16 2j4gB1 PHE 450 HB3 -0.06 0.18 0.12 -0.04 3.06 3.26 2j4gB1 PHE 450 HD2 -0.14 -0.02 -0.12 -0.04 7.28 6.97 2j4gB1 PHE 450 HE2 -0.59 -0.01 -0.06 -0.04 7.38 6.68 2j4gB1 PHE 450 HZ -0.23 0.02 -0.04 -0.04 7.32 7.03 2j4gB1 LEU 451 H 0.15 0.30 -0.42 -0.55 8.37 7.85 2j4gB1 LEU 451 HA -0.05 0.05 0.36 -0.75 4.35 3.95 2j4gB1 LEU 451 HB2 0.10 0.22 0.13 -0.04 1.64 2.05 2j4gB1 LEU 451 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 2j4gB1 LEU 451 HG 0.05 -0.01 -0.05 -0.04 1.64 1.59 2j4gB1 LEU 451 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 2j4gB1 LEU 451 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2j4gB1 LYS 452 H 0.09 0.45 -0.03 -0.55 8.42 8.38 2j4gB1 LYS 452 HA 0.08 0.06 0.64 -0.75 4.32 4.35 2j4gB1 LYS 452 HB2 0.06 -0.00 0.15 -0.04 1.87 2.04 2j4gB1 LYS 452 HB3 0.08 0.05 0.20 -0.04 1.79 2.07 2j4gB1 LYS 452 HG2 0.06 0.02 -0.13 -0.04 1.46 1.37 2j4gB1 LYS 452 HG3 0.06 -0.01 0.06 -0.04 1.46 1.53 2j4gB1 LYS 452 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 2j4gB1 LYS 452 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 2j4gB1 LYS 452 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 2j4gB1 LYS 452 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.94 2j4gB1 ALA 453 H 0.11 0.50 -0.05 -0.55 8.40 8.41 2j4gB1 ALA 453 HA 0.10 0.01 0.34 -0.75 4.34 4.03 2j4gB1 ALA 453 HB3 0.14 0.07 -0.02 -0.04 1.41 1.56 2j4gB1 PHE 454 H 0.23 0.16 -1.35 -0.55 8.34 6.82 2j4gB1 PHE 454 HA 0.09 0.10 0.56 -0.75 4.62 4.62 2j4gB1 PHE 454 HB2 -0.08 0.13 0.01 -0.04 3.15 3.17 2j4gB1 PHE 454 HB3 -0.04 -0.05 0.06 -0.04 3.06 2.99 2j4gB1 PHE 454 HD2 -0.22 0.01 -0.25 -0.04 7.28 6.77 2j4gB1 PHE 454 HE2 -0.07 -0.07 -0.04 -0.04 7.38 7.15 2j4gB1 PHE 454 HZ 0.09 -0.04 -0.03 -0.04 7.32 7.31 2j4gB1 GLY 457 HA2 -0.03 0.00 -0.54 -0.51 4.01 2.93 2j4gB1 GLY 457 HA3 -0.08 -0.09 0.31 -0.51 4.01 3.64 2j4gB1 LYS 458 H 0.01 0.26 0.05 -0.55 8.42 8.19 2j4gB1 LYS 458 HA -0.03 0.05 0.25 -0.75 4.32 3.83 2j4gB1 LYS 458 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 2j4gB1 LYS 458 HB3 0.01 -0.09 0.21 -0.04 1.79 1.88 2j4gB1 LYS 458 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.36 2j4gB1 LYS 458 HG3 0.02 0.15 0.07 -0.04 1.46 1.66 2j4gB1 LYS 458 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2j4gB1 LYS 458 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2j4gB1 LYS 458 HE2 0.05 0.17 -0.06 -0.04 2.99 3.11 2j4gB1 LYS 458 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2j4gB1 ASN 459 H -0.08 0.18 -0.34 -0.55 8.53 7.75 2j4gB1 ASN 459 HA -0.10 -0.05 0.37 -0.75 4.76 4.22 2j4gB1 ASN 459 HB2 -0.05 0.25 0.07 -0.04 2.88 3.12 2j4gB1 ASN 459 HB3 -0.09 -0.03 0.02 -0.04 2.79 2.65 2j4gB1 ASN 459 HD21 -0.08 -0.03 -0.01 -0.04 7.03 6.87 2j4gB1 ASN 459 HD22 -0.08 0.05 -0.13 -0.04 7.74 7.54 2j4gB1 TYR 460 H -0.24 0.08 0.11 -0.55 8.29 7.69 2j4gB1 TYR 460 HA 0.10 0.22 0.81 -0.75 4.56 4.93 2j4gB1 TYR 460 HB2 0.22 -0.09 0.08 -0.04 3.06 3.22 2j4gB1 TYR 460 HB3 0.13 0.15 -0.07 -0.04 2.98 3.15 2j4gB1 TYR 460 HD2 0.35 0.08 -0.34 -0.04 7.15 7.21 2j4gB1 TYR 460 HE2 0.12 0.00 -0.12 -0.04 6.85 6.82 2j4gB1 ASP 461 H 0.35 0.14 0.13 -0.55 8.40 8.47 2j4gB1 ASP 461 HA 0.13 0.19 0.78 -0.75 4.63 4.97 2j4gB1 ASP 461 HB2 0.14 0.16 0.11 -0.04 2.71 3.07 2j4gB1 ASP 461 HB3 0.20 -0.10 0.16 -0.04 2.70 2.92 2j4gB1 LYS 462 H 0.13 0.24 0.18 -0.55 8.42 8.42 2j4gB1 LYS 462 HA 0.42 0.12 0.38 -0.75 4.32 4.49 2j4gB1 LYS 462 HB2 0.14 0.06 0.09 -0.04 1.87 2.11 2j4gB1 LYS 462 HB3 0.08 0.07 0.13 -0.04 1.79 2.03 2j4gB1 LYS 462 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.47 2j4gB1 LYS 462 HG3 0.11 -0.01 -0.35 -0.04 1.46 1.17 2j4gB1 LYS 462 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 2j4gB1 LYS 462 HD3 0.04 0.04 0.00 -0.04 1.68 1.72 2j4gB1 LYS 462 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2j4gB1 LYS 462 HE3 0.06 -0.03 -0.07 -0.04 2.99 2.91 2j4gB1 ALA 463 H 0.13 0.08 -0.15 -0.55 8.40 7.91 2j4gB1 ALA 463 HA 0.08 0.14 0.49 -0.75 4.34 4.29 2j4gB1 ALA 463 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 2j4gB1 ASP 464 H 0.17 0.11 -0.23 -0.55 8.40 7.90 2j4gB1 ASP 464 HA 0.02 0.03 0.44 -0.75 4.63 4.37 2j4gB1 ASP 464 HB2 0.29 0.18 0.18 -0.04 2.71 3.32 2j4gB1 ASP 464 HB3 0.11 0.10 0.06 -0.04 2.70 2.93 2j4gB1 PHE 465 H 0.34 0.40 -0.12 -0.55 8.34 8.41 2j4gB1 PHE 465 HA -0.36 0.05 0.32 -0.75 4.62 3.87 2j4gB1 PHE 465 HB2 0.10 0.05 0.05 -0.04 3.15 3.32 2j4gB1 PHE 465 HB3 0.17 0.09 0.08 -0.04 3.06 3.36 2j4gB1 PHE 465 HD2 -0.08 0.01 -0.13 -0.04 7.28 7.04 2j4gB1 PHE 465 HE2 0.09 0.03 -0.02 -0.04 7.38 7.43 2j4gB1 PHE 465 HZ 0.11 0.11 -0.08 -0.04 7.32 7.42 2j4gB1 GLU 466 H 0.17 0.42 -0.34 -0.55 8.60 8.30 2j4gB1 GLU 466 HA -0.03 0.05 0.66 -0.75 4.29 4.22 2j4gB1 GLU 466 HB2 0.09 -0.03 0.12 -0.04 2.09 2.22 2j4gB1 GLU 466 HB3 0.20 0.02 0.04 -0.04 1.99 2.21 2j4gB1 GLU 466 HG2 0.10 0.19 0.14 -0.04 2.34 2.73 2j4gB1 GLU 466 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.24 2j4gB1 THR 467 H -0.06 0.38 -0.26 -0.55 8.28 7.78 2j4gB1 THR 467 HA -0.04 0.08 0.71 -0.75 4.39 4.38 2j4gB1 THR 467 HB -0.08 0.13 0.26 -0.04 4.32 4.59 2j4gB1 THR 467 HG23 -0.10 -0.02 -0.10 -0.04 1.22 0.96 2j4gB1 LEU 468 H -0.31 0.61 0.05 -0.55 8.37 8.18 2j4gB1 LEU 468 HA -0.65 0.00 0.48 -0.75 4.35 3.43 2j4gB1 LEU 468 HB2 -0.68 0.18 0.15 -0.04 1.64 1.25 2j4gB1 LEU 468 HB3 -0.71 -0.00 0.01 -0.04 1.64 0.90 2j4gB1 LEU 468 HG -0.41 0.08 -0.02 -0.04 1.64 1.24 2j4gB1 LEU 468 HD13 -0.88 0.01 -0.07 -0.04 0.93 -0.06 2j4gB1 LEU 468 HD23 -0.31 -0.02 -0.05 -0.04 0.89 0.46 2j4gB1 GLN 469 H -0.41 0.50 -0.07 -0.55 8.47 7.94 2j4gB1 GLN 469 HA -0.20 0.04 0.49 -0.75 4.36 3.94 2j4gB1 GLN 469 HB2 -0.20 0.01 0.07 -0.04 2.15 1.99 2j4gB1 GLN 469 HB3 -0.29 0.18 0.19 -0.04 2.02 2.06 2j4gB1 GLN 469 HG2 0.00 0.07 -0.26 -0.04 2.40 2.17 2j4gB1 GLN 469 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 2j4gB1 GLN 469 HE21 0.31 0.00 -0.05 -0.04 6.97 7.19 2j4gB1 GLN 469 HE22 0.10 0.00 -0.03 -0.04 7.69 7.73 2j4gB1 TYR 470 H -0.03 0.38 -0.46 -0.55 8.29 7.63 2j4gB1 TYR 470 HA -0.06 0.02 0.53 -0.75 4.56 4.29 2j4gB1 TYR 470 HB2 -0.06 0.06 0.19 -0.04 3.06 3.21 2j4gB1 TYR 470 HB3 -0.11 0.06 0.24 -0.04 2.98 3.13 2j4gB1 TYR 470 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.02 2j4gB1 TYR 470 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.76 2j4gB1 THR 471 H -0.23 0.51 -0.33 -0.55 8.28 7.68 2j4gB1 THR 471 HA -0.17 0.00 0.41 -0.75 4.39 3.87 2j4gB1 THR 471 HB -0.66 0.16 0.21 -0.04 4.32 3.99 2j4gB1 THR 471 HG23 -0.22 -0.03 -0.09 -0.04 1.22 0.84 2j4gB1 PHE 472 H -0.60 0.56 0.00 -0.55 8.34 7.74 2j4gB1 PHE 472 HA -0.21 -0.02 0.45 -0.75 4.62 4.09 2j4gB1 PHE 472 HB2 -0.16 0.05 0.12 -0.04 3.15 3.11 2j4gB1 PHE 472 HB3 -0.17 0.18 0.14 -0.04 3.06 3.17 2j4gB1 PHE 472 HD2 -0.24 -0.04 -0.15 -0.04 7.28 6.81 2j4gB1 PHE 472 HE2 -0.26 -0.01 -0.07 -0.04 7.38 6.99 2j4gB1 PHE 472 HZ -0.22 -0.01 -0.01 -0.04 7.32 7.03 2j4gB1 GLU 473 H -0.07 0.47 -0.29 -0.55 8.60 8.16 2j4gB1 GLU 473 HA -0.03 0.01 0.41 -0.75 4.29 3.93 2j4gB1 GLU 473 HB2 -0.04 0.06 0.13 -0.04 2.09 2.20 2j4gB1 GLU 473 HB3 -0.17 0.12 0.14 -0.04 1.99 2.04 2j4gB1 GLU 473 HG2 -0.08 -0.03 -0.15 -0.04 2.34 2.04 2j4gB1 GLU 473 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 2j4gB1 ARG 474 H -0.25 0.48 -0.23 -0.55 8.46 7.91 2j4gB1 ARG 474 HA -0.11 -0.01 0.45 -0.75 4.34 3.91 2j4gB1 ARG 474 HB2 -0.62 0.08 0.13 -0.04 1.90 1.46 2j4gB1 ARG 474 HB3 -0.23 0.07 0.18 -0.04 1.80 1.78 2j4gB1 ARG 474 HG2 -0.09 -0.01 -0.00 -0.04 1.67 1.52 2j4gB1 ARG 474 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 2j4gB1 ARG 474 HD2 -0.05 -0.06 0.08 -0.04 3.22 3.15 2j4gB1 ARG 474 HD3 -0.12 0.03 0.01 -0.04 3.22 3.09 2j4gB1 MET 475 H -0.03 0.69 -0.01 -0.55 8.47 8.57 2j4gB1 MET 475 HA 0.34 -0.02 0.47 -0.75 4.52 4.56 2j4gB1 MET 475 HB2 -0.12 0.12 0.17 -0.04 2.15 2.28 2j4gB1 MET 475 HB3 -0.54 0.01 0.01 -0.04 2.03 1.47 2j4gB1 MET 475 HG2 -0.03 -0.04 -0.01 -0.04 2.63 2.52 2j4gB1 MET 475 HG3 -0.02 0.13 0.05 -0.04 2.56 2.68 2j4gB1 MET 475 HE3 -0.93 -0.02 -0.01 -0.04 2.10 1.10 2j4gB1 LYS 476 H -0.00 0.46 -0.23 -0.55 8.42 8.08 2j4gB1 LYS 476 HA 0.05 0.02 0.53 -0.75 4.32 4.16 2j4gB1 LYS 476 HB2 -0.00 0.10 0.09 -0.04 1.87 2.02 2j4gB1 LYS 476 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 2j4gB1 LYS 476 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.35 2j4gB1 LYS 476 HG3 -0.03 0.34 0.07 -0.04 1.46 1.80 2j4gB1 LYS 476 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 2j4gB1 LYS 476 HD3 -0.05 -0.01 -0.16 -0.04 1.68 1.42 2j4gB1 LYS 476 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2j4gB1 LYS 476 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2j4gB1 GLU 477 H 0.01 0.49 -0.03 -0.55 8.60 8.52 2j4gB1 GLU 477 HA 0.01 0.03 0.46 -0.75 4.29 4.03 2j4gB1 GLU 477 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2j4gB1 GLU 477 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2j4gB1 GLU 477 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.29 2j4gB1 GLU 477 HG3 -0.02 0.23 0.14 -0.04 2.34 2.65 2j4gB1 SER 478 H 0.08 0.59 -0.15 -0.55 8.46 8.43 2j4gB1 SER 478 HA 0.02 -0.05 0.39 -0.75 4.49 4.10 2j4gB1 SER 478 HB2 0.27 0.09 0.10 -0.04 3.95 4.37 2j4gB1 SER 478 HB3 0.09 0.04 0.07 -0.04 3.93 4.10 2j4gB1 ALA 479 H 0.18 0.61 -0.08 -0.55 8.40 8.55 2j4gB1 ALA 479 HA -0.06 -0.01 0.47 -0.75 4.34 3.99 2j4gB1 ALA 479 HB3 0.21 0.03 0.13 -0.04 1.41 1.74 2j4gB1 ASP 480 H 0.03 0.58 -0.21 -0.55 8.40 8.24 2j4gB1 ASP 480 HA -0.01 0.01 0.27 -0.75 4.63 4.15 2j4gB1 ASP 480 HB2 0.01 0.11 0.13 -0.04 2.71 2.92 2j4gB1 ASP 480 HB3 0.00 -0.05 -0.03 -0.04 2.70 2.58 2j4gB1 ILE 481 H -0.01 0.53 -0.09 -0.55 8.25 8.12 2j4gB1 ILE 481 HA -0.03 0.05 0.56 -0.75 4.18 4.01 2j4gB1 ILE 481 HB -0.02 0.03 0.13 -0.04 1.89 1.98 2j4gB1 ILE 481 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 2j4gB1 ILE 481 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 2j4gB1 ILE 481 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.74 2j4gB1 ILE 481 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 2j4gB1 LEU 482 H -0.08 0.63 -0.07 -0.55 8.37 8.31 2j4gB1 LEU 482 HA -0.11 -0.03 0.51 -0.75 4.35 3.97 2j4gB1 LEU 482 HB2 -0.23 0.14 0.14 -0.04 1.64 1.65 2j4gB1 LEU 482 HB3 -0.26 -0.06 -0.05 -0.04 1.64 1.23 2j4gB1 LEU 482 HG -0.11 0.05 0.02 -0.04 1.64 1.56 2j4gB1 LEU 482 HD13 -0.33 -0.01 -0.20 -0.04 0.93 0.34 2j4gB1 LEU 482 HD23 -0.13 -0.03 -0.07 -0.04 0.89 0.62 2j4gB1 LEU 483 H -0.11 0.55 -0.13 -0.55 8.37 8.13 2j4gB1 LEU 483 HA -0.13 -0.01 0.34 -0.75 4.35 3.79 2j4gB1 LEU 483 HB2 -0.06 0.13 0.09 -0.04 1.64 1.76 2j4gB1 LEU 483 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 2j4gB1 LEU 483 HG -0.17 0.08 0.02 -0.04 1.64 1.53 2j4gB1 LEU 483 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2j4gB1 LEU 483 HD23 -0.33 -0.01 0.02 -0.04 0.89 0.52 2j4gB1 MET 484 H -0.06 0.27 -0.58 -0.55 8.47 7.56 2j4gB1 MET 484 HA -0.03 0.11 0.55 -0.75 4.52 4.39 2j4gB1 MET 484 HB2 -0.03 0.11 0.06 -0.04 2.15 2.25 2j4gB1 MET 484 HB3 -0.02 -0.08 0.12 -0.04 2.03 2.00 2j4gB1 MET 484 HG2 -0.02 0.08 -0.04 -0.04 2.63 2.62 2j4gB1 MET 484 HG3 -0.01 -0.06 0.00 -0.04 2.56 2.45 2j4gB1 MET 484 HE3 -0.01 0.06 -0.21 -0.04 2.10 1.89 2j4gB1 ASN 485 H -0.07 0.47 -0.26 -0.55 8.53 8.13 2j4gB1 ASN 485 HA -0.05 -0.00 0.55 -0.75 4.76 4.50 2j4gB1 ASN 485 HB2 -0.07 0.11 0.10 -0.04 2.88 2.99 2j4gB1 ASN 485 HB3 -0.08 0.15 0.15 -0.04 2.79 2.97 2j4gB1 ASN 485 HD21 -0.05 -0.07 -0.07 -0.04 7.03 6.79 2j4gB1 ASN 485 HD22 -0.05 0.12 -0.09 -0.04 7.74 7.68 2j4gB1 THR 486 H -0.04 0.12 0.19 -0.55 8.28 8.01 2j4gB1 THR 486 HA -0.04 0.23 0.82 -0.75 4.39 4.65 2j4gB1 THR 486 HB -0.03 -0.03 0.14 -0.04 4.32 4.36 2j4gB1 THR 486 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.11 2j4gB1 GLU 487 H -0.05 0.03 -0.06 -0.55 8.60 7.98 2j4gB1 GLU 487 HA -0.04 0.16 0.52 -0.75 4.29 4.18 2j4gB1 GLU 487 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 2j4gB1 GLU 487 HB3 -0.05 -0.07 0.07 -0.04 1.99 1.89 2j4gB1 GLU 487 HG2 -0.05 0.11 -0.23 -0.04 2.34 2.13 2j4gB1 GLU 487 HG3 -0.04 0.05 0.07 -0.04 2.34 2.37 2j4gB1 ASN 488 H -0.07 0.09 -0.27 -0.55 8.53 7.74 2j4gB1 ASN 488 HA -0.07 0.18 0.45 -0.75 4.76 4.56 2j4gB1 ASN 488 HB2 -0.09 0.26 0.01 -0.04 2.88 3.03 2j4gB1 ASN 488 HB3 -0.10 -0.05 0.12 -0.04 2.79 2.72 2j4gB1 ASN 488 HD21 -0.17 -0.06 0.02 -0.04 7.03 6.78 2j4gB1 ASN 488 HD22 -0.13 0.24 0.04 -0.04 7.74 7.85 2j4gB1 LYS 489 H -0.06 0.29 -0.16 -0.55 8.42 7.94 2j4gB1 LYS 489 HA -0.06 0.19 0.45 -0.75 4.32 4.15 2j4gB1 LYS 489 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 2j4gB1 LYS 489 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.69 2j4gB1 LYS 489 HG2 -0.04 0.08 0.06 -0.04 1.46 1.52 2j4gB1 LYS 489 HG3 -0.04 0.10 0.03 -0.04 1.46 1.51 2j4gB1 LYS 489 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.63 2j4gB1 LYS 489 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 2j4gB1 LYS 489 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2j4gB1 LYS 489 HE3 -0.03 0.16 0.12 -0.04 2.99 3.20 2j4gB1 PRO 490 HA -0.05 0.10 0.49 -0.51 4.44 4.47 2j4gB1 PRO 490 HB2 -0.11 0.01 -0.02 -0.04 2.28 2.12 2j4gB1 PRO 490 HB3 -0.07 -0.00 0.06 -0.04 2.02 1.97 2j4gB1 PRO 490 HG2 -0.08 0.10 0.02 -0.04 2.03 2.03 2j4gB1 PRO 490 HG3 -0.05 0.06 0.03 -0.04 2.03 2.02 2j4gB1 PRO 490 HD2 -0.08 0.10 -0.02 -0.04 3.68 3.64 2j4gB1 PRO 490 HD3 -0.06 0.12 0.11 -0.04 3.65 3.78 2j4gB1 LEU 491 H -0.10 0.18 -0.31 -0.55 8.37 7.59 2j4gB1 LEU 491 HA -0.11 -0.09 0.48 -0.75 4.35 3.87 2j4gB1 LEU 491 HB2 -0.14 -0.03 -0.02 -0.04 1.64 1.41 2j4gB1 LEU 491 HB3 -0.12 0.17 0.04 -0.04 1.64 1.69 2j4gB1 LEU 491 HG -0.13 0.02 -0.41 -0.04 1.64 1.09 2j4gB1 LEU 491 HD13 -0.13 -0.01 -0.20 -0.04 0.93 0.56 2j4gB1 LEU 491 HD23 -0.13 0.03 -0.12 -0.04 0.89 0.63 2j4gB1 ILE 492 H -0.09 0.47 -0.16 -0.55 8.25 7.93 2j4gB1 ILE 492 HA -0.13 -0.02 0.37 -0.75 4.18 3.65 2j4gB1 ILE 492 HB -0.07 0.04 0.17 -0.04 1.89 1.99 2j4gB1 ILE 492 HG12 -0.09 0.08 -0.01 -0.04 1.49 1.44 2j4gB1 ILE 492 HG13 -0.09 0.22 0.07 -0.04 1.21 1.36 2j4gB1 ILE 492 HG23 -0.10 0.02 -0.07 -0.04 0.93 0.73 2j4gB1 ILE 492 HD13 -0.14 -0.09 -0.09 -0.04 0.88 0.52 2j4gB1 VAL 493 H -0.05 0.57 -0.12 -0.55 8.24 8.09 2j4gB1 VAL 493 HA -0.01 0.03 0.46 -0.75 4.13 3.85 2j4gB1 VAL 493 HB -0.02 0.05 0.16 -0.04 2.12 2.27 2j4gB1 VAL 493 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 2j4gB1 VAL 493 HG23 -0.02 0.02 0.02 -0.04 0.95 0.94 2j4gB1 GLU 494 H -0.03 0.41 -0.19 -0.55 8.60 8.24 2j4gB1 GLU 494 HA 0.09 0.03 0.42 -0.75 4.29 4.07 2j4gB1 GLU 494 HB2 -0.09 0.12 0.12 -0.04 2.09 2.20 2j4gB1 GLU 494 HB3 -0.08 -0.07 0.02 -0.04 1.99 1.82 2j4gB1 GLU 494 HG2 0.09 -0.02 0.06 -0.04 2.34 2.43 2j4gB1 GLU 494 HG3 -0.02 0.30 0.11 -0.04 2.34 2.70 2j4gB1 ILE 495 H -0.07 0.43 -0.17 -0.55 8.25 7.89 2j4gB1 ILE 495 HA 0.03 0.11 0.52 -0.75 4.18 4.08 2j4gB1 ILE 495 HB -0.06 -0.08 0.05 -0.04 1.89 1.76 2j4gB1 ILE 495 HG12 -0.15 0.23 0.03 -0.04 1.49 1.56 2j4gB1 ILE 495 HG13 -0.20 0.10 -0.11 -0.04 1.21 0.96 2j4gB1 ILE 495 HG23 -0.14 -0.00 -0.06 -0.04 0.93 0.68 2j4gB1 ILE 495 HD13 -0.44 -0.02 -0.11 -0.04 0.88 0.27 2j4gB1 THR 496 H -0.00 0.38 -0.25 -0.55 8.28 7.86 2j4gB1 THR 496 HA -0.20 -0.05 0.28 -0.75 4.39 3.66 2j4gB1 THR 496 HB -0.01 0.11 0.13 -0.04 4.32 4.51 2j4gB1 THR 496 HG23 -0.14 -0.03 -0.09 -0.04 1.22 0.92 2j4gB1 PRO 497 HA 0.07 0.03 0.44 -0.51 4.44 4.47 2j4gB1 PRO 497 HB2 -0.65 0.06 0.01 -0.04 2.28 1.65 2j4gB1 PRO 497 HB3 -0.27 0.02 0.05 -0.04 2.02 1.78 2j4gB1 PRO 497 HG2 -0.01 0.08 0.06 -0.04 2.03 2.11 2j4gB1 PRO 497 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 2j4gB1 PRO 497 HD2 0.32 0.21 -0.26 -0.04 3.68 3.90 2j4gB1 PRO 497 HD3 0.08 0.16 0.06 -0.04 3.65 3.91 2j4gB1 TRP 498 H 0.46 0.25 -0.08 -0.55 7.97 8.06 2j4gB1 TRP 498 HA 0.08 0.04 0.58 -0.75 4.62 4.57 2j4gB1 TRP 498 HB2 0.15 0.15 0.11 -0.04 3.23 3.59 2j4gB1 TRP 498 HB3 0.21 -0.06 -0.00 -0.04 3.23 3.33 2j4gB1 TRP 498 HD1 -0.03 0.14 0.07 -0.04 7.22 7.36 2j4gB1 TRP 498 HE1 -0.08 0.41 -0.02 -0.04 10.20 10.47 2j4gB1 TRP 498 HE3 -0.08 0.02 0.03 -0.04 7.59 7.52 2j4gB1 TRP 498 HZ2 0.03 0.20 -0.06 -0.04 7.44 7.56 2j4gB1 TRP 498 HZ3 -0.11 0.11 0.08 -0.04 7.13 7.17 2j4gB1 TRP 498 HH2 0.10 -0.03 0.03 -0.04 7.19 7.25 2j4gB1 VAL 499 H 0.10 0.61 -0.15 -0.55 8.24 8.24 2j4gB1 VAL 499 HA 0.00 -0.02 0.54 -0.75 4.13 3.90 2j4gB1 VAL 499 HB -0.29 0.13 0.08 -0.04 2.12 2.00 2j4gB1 VAL 499 HG13 -0.22 -0.04 -0.02 -0.04 0.97 0.65 2j4gB1 VAL 499 HG23 -0.75 0.03 -0.11 -0.04 0.95 0.07 2j4gB1 HIS 500 H -0.09 0.67 -0.01 -0.55 8.41 8.43 2j4gB1 HIS 500 HA 0.03 0.00 0.49 -0.75 4.63 4.41 2j4gB1 HIS 500 HB2 -0.02 0.17 0.19 -0.04 3.26 3.56 2j4gB1 HIS 500 HB3 -0.00 -0.04 -0.01 -0.04 3.20 3.10 2j4gB1 HIS 500 HD2 -0.03 -0.04 -0.12 -0.04 6.97 6.74 2j4gB1 HIS 500 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2j4gB1 GLN 501 H 0.13 0.53 -0.12 -0.55 8.47 8.47 2j4gB1 GLN 501 HA 0.04 0.01 0.46 -0.75 4.36 4.11 2j4gB1 GLN 501 HB2 -0.04 0.20 0.17 -0.04 2.15 2.44 2j4gB1 GLN 501 HB3 0.11 0.05 0.04 -0.04 2.02 2.18 2j4gB1 GLN 501 HG2 -0.08 0.16 -0.12 -0.04 2.40 2.33 2j4gB1 GLN 501 HG3 0.01 -0.11 -0.05 -0.04 2.39 2.20 2j4gB1 GLN 501 HE21 -0.08 0.24 0.21 -0.04 6.97 7.29 2j4gB1 GLN 501 HE22 -0.12 0.40 0.17 -0.04 7.69 8.10 2j4gB1 PHE 502 H 0.36 0.61 -0.26 -0.55 8.34 8.51 2j4gB1 PHE 502 HA 0.09 -0.04 0.47 -0.75 4.62 4.39 2j4gB1 PHE 502 HB2 0.41 0.18 0.13 -0.04 3.15 3.83 2j4gB1 PHE 502 HB3 0.21 0.18 0.15 -0.04 3.06 3.56 2j4gB1 PHE 502 HD2 0.15 0.02 -0.05 -0.04 7.28 7.36 2j4gB1 PHE 502 HE2 0.18 -0.03 0.03 -0.04 7.38 7.52 2j4gB1 PHE 502 HZ 0.32 0.03 -0.15 -0.04 7.32 7.48 2j4gB1 LYS 503 H 0.21 0.57 -0.10 -0.55 8.42 8.55 2j4gB1 LYS 503 HA 0.01 0.03 0.57 -0.75 4.32 4.17 2j4gB1 LYS 503 HB2 0.10 0.03 0.13 -0.04 1.87 2.09 2j4gB1 LYS 503 HB3 0.09 0.12 0.14 -0.04 1.79 2.09 2j4gB1 LYS 503 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 2j4gB1 LYS 503 HG3 0.00 -0.09 0.07 -0.04 1.46 1.40 2j4gB1 LYS 503 HD2 0.04 0.02 0.05 -0.04 1.69 1.76 2j4gB1 LYS 503 HD3 0.06 0.04 -0.02 -0.04 1.68 1.71 2j4gB1 LYS 503 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 2j4gB1 LYS 503 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2j4gB1 LEU 504 H 0.03 0.58 -0.14 -0.55 8.37 8.29 2j4gB1 LEU 504 HA -0.09 -0.03 0.40 -0.75 4.35 3.89 2j4gB1 LEU 504 HB2 -0.02 0.14 0.16 -0.04 1.64 1.88 2j4gB1 LEU 504 HB3 -0.07 -0.01 0.02 -0.04 1.64 1.54 2j4gB1 LEU 504 HG 0.00 0.09 0.04 -0.04 1.64 1.73 2j4gB1 LEU 504 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2j4gB1 LEU 504 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 2j4gB1 THR 505 H -0.09 0.44 -0.31 -0.55 8.28 7.76 2j4gB1 THR 505 HA -0.20 0.03 0.49 -0.75 4.39 3.96 2j4gB1 THR 505 HB -0.22 0.07 0.13 -0.04 4.32 4.26 2j4gB1 THR 505 HG23 -0.17 -0.03 -0.09 -0.04 1.22 0.89 2j4gB1 ALA 506 H -0.27 0.56 -0.15 -0.55 8.40 7.99 2j4gB1 ALA 506 HA -0.37 -0.06 0.42 -0.75 4.34 3.58 2j4gB1 ALA 506 HB3 -0.18 0.08 0.15 -0.04 1.41 1.41 2j4gB1 GLU 507 H -0.19 0.57 -0.21 -0.55 8.60 8.22 2j4gB1 GLU 507 HA -0.18 0.00 0.44 -0.75 4.29 3.80 2j4gB1 GLU 507 HB2 -0.17 0.09 0.13 -0.04 2.09 2.11 2j4gB1 GLU 507 HB3 -0.20 -0.04 -0.03 -0.04 1.99 1.68 2j4gB1 GLU 507 HG2 -0.08 -0.06 -0.01 -0.04 2.34 2.15 2j4gB1 GLU 507 HG3 -0.08 0.18 0.00 -0.04 2.34 2.40 2j4gB1 MET 508 H -0.28 0.66 -0.03 -0.55 8.47 8.28 2j4gB1 MET 508 HA -0.34 -0.02 0.50 -0.75 4.52 3.90 2j4gB1 MET 508 HB2 -0.27 0.08 0.15 -0.04 2.15 2.07 2j4gB1 MET 508 HB3 -0.31 0.12 0.17 -0.04 2.03 1.97 2j4gB1 MET 508 HG2 -0.32 -0.05 -0.15 -0.04 2.63 2.07 2j4gB1 MET 508 HG3 -0.36 -0.05 0.06 -0.04 2.56 2.18 2j4gB1 MET 508 HE3 -0.23 0.03 -0.10 -0.04 2.10 1.75 2j4gB1 GLY 509 H -0.59 0.63 -0.28 -0.55 8.43 7.64 2j4gB1 GLY 509 HA2 -0.71 -0.03 0.37 -0.51 4.01 3.13 2j4gB1 GLY 509 HA3 -1.93 0.06 0.29 -0.51 4.01 1.92 2j4gB1 GLU 510 H -0.40 0.48 -0.15 -0.55 8.60 7.98 2j4gB1 GLU 510 HA -0.02 -0.02 0.42 -0.75 4.29 3.91 2j4gB1 GLU 510 HB2 -0.13 0.16 0.15 -0.04 2.09 2.24 2j4gB1 GLU 510 HB3 -0.03 -0.06 -0.00 -0.04 1.99 1.85 2j4gB1 GLU 510 HG2 0.07 -0.08 0.02 -0.04 2.34 2.31 2j4gB1 GLU 510 HG3 -0.08 0.32 0.09 -0.04 2.34 2.63 2j4gB1 GLU 511 H -0.22 0.54 -0.13 -0.55 8.60 8.24 2j4gB1 GLU 511 HA -0.07 0.01 0.50 -0.75 4.29 3.98 2j4gB1 GLU 511 HB2 -0.26 0.10 0.09 -0.04 2.09 1.98 2j4gB1 GLU 511 HB3 -0.17 -0.03 -0.00 -0.04 1.99 1.74 2j4gB1 GLU 511 HG2 -0.33 0.18 -0.01 -0.04 2.34 2.14 2j4gB1 GLU 511 HG3 -0.60 -0.03 -0.09 -0.04 2.34 1.58 2j4gB1 VAL 512 H -0.18 0.66 -0.05 -0.55 8.24 8.12 2j4gB1 VAL 512 HA 0.01 0.02 0.42 -0.75 4.13 3.83 2j4gB1 VAL 512 HB -0.13 0.11 0.15 -0.04 2.12 2.22 2j4gB1 VAL 512 HG13 0.07 0.00 -0.16 -0.04 0.97 0.85 2j4gB1 VAL 512 HG23 -0.07 0.03 0.02 -0.04 0.95 0.90 2j4gB1 LEU 513 H -0.04 0.51 -0.22 -0.55 8.37 8.07 2j4gB1 LEU 513 HA 0.17 0.03 0.42 -0.75 4.35 4.21 2j4gB1 LEU 513 HB2 -0.03 0.14 0.11 -0.04 1.64 1.82 2j4gB1 LEU 513 HB3 -0.20 -0.07 0.02 -0.04 1.64 1.35 2j4gB1 LEU 513 HG -0.02 0.25 0.04 -0.04 1.64 1.87 2j4gB1 LEU 513 HD13 -0.43 -0.03 -0.10 -0.04 0.93 0.33 2j4gB1 LEU 513 HD23 -0.48 -0.03 -0.03 -0.04 0.89 0.32 2j4gB1 LYS 514 H 0.08 0.40 -0.26 -0.55 8.42 8.08 2j4gB1 LYS 514 HA 0.29 0.02 0.51 -0.75 4.32 4.39 2j4gB1 LYS 514 HB2 0.07 0.12 0.16 -0.04 1.87 2.17 2j4gB1 LYS 514 HB3 0.28 -0.08 0.03 -0.04 1.79 1.97 2j4gB1 LYS 514 HG2 0.24 -0.06 0.03 -0.04 1.46 1.62 2j4gB1 LYS 514 HG3 0.15 0.11 0.05 -0.04 1.46 1.73 2j4gB1 LYS 514 HD2 0.07 0.02 -0.04 -0.04 1.69 1.69 2j4gB1 LYS 514 HD3 0.22 -0.06 -0.01 -0.04 1.68 1.79 2j4gB1 LYS 514 HE2 0.14 -0.04 -0.02 -0.04 2.99 3.02 2j4gB1 LYS 514 HE3 0.10 0.03 -0.03 -0.04 2.99 3.04 2j4gB1 MET 515 H 0.07 0.42 -0.38 -0.55 8.47 8.04 2j4gB1 MET 515 HA 0.02 -0.03 0.56 -0.75 4.52 4.31 2j4gB1 MET 515 HB2 0.02 0.30 0.15 -0.04 2.15 2.57 2j4gB1 MET 515 HB3 -0.15 -0.05 0.01 -0.04 2.03 1.79 2j4gB1 MET 515 HG2 -0.65 -0.06 0.04 -0.04 2.63 1.92 2j4gB1 MET 515 HG3 -0.19 0.16 -0.03 -0.04 2.56 2.46 2j4gB1 MET 515 HE3 -0.31 0.00 -0.02 -0.04 2.10 1.73 2j4gB1 VAL 516 H 0.27 0.25 -0.34 -0.55 8.24 7.88 2j4gB1 VAL 516 HA 0.40 0.08 0.56 -0.75 4.13 4.41 2j4gB1 VAL 516 HB 0.52 0.18 0.19 -0.04 2.12 2.97 2j4gB1 VAL 516 HG13 0.62 -0.02 -0.10 -0.04 0.97 1.43 2j4gB1 VAL 516 HG23 0.33 0.06 0.01 -0.04 0.95 1.31 2j4gB1 GLU 517 H 0.32 0.34 -0.11 -0.55 8.60 8.61 2j4gB1 GLU 517 HA 0.20 0.17 0.70 -0.75 4.29 4.62 2j4gB1 GLU 517 HB2 0.12 -0.05 0.16 -0.04 2.09 2.28 2j4gB1 GLU 517 HB3 0.07 -0.03 0.07 -0.04 1.99 2.05 2j4gB1 GLU 517 HG2 0.28 0.09 0.08 -0.04 2.34 2.74 2j4gB1 GLU 517 HG3 0.27 0.06 0.07 -0.04 2.34 2.70 2j4gB1 GLY 518 H 0.34 0.28 -1.09 -0.55 8.43 7.42 2j4gB1 GLY 518 HA2 0.43 -0.05 0.28 -0.51 4.01 4.16 2j4gB1 GLY 518 HA3 0.49 0.07 0.24 -0.51 4.01 4.31 2j4gB1 ARG 519 H 0.26 0.02 0.21 -0.55 8.46 8.40 2j4gB1 ARG 519 HA 0.11 0.16 0.37 -0.75 4.34 4.23 2j4gB1 ARG 519 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 2j4gB1 ARG 519 HB3 -0.02 0.12 0.15 -0.04 1.80 2.01 2j4gB1 ARG 519 HG2 -0.16 -0.05 0.18 -0.04 1.67 1.60 2j4gB1 ARG 519 HG3 -0.12 -0.10 0.05 -0.04 1.67 1.46 2j4gB1 ARG 519 HD2 -0.87 -0.05 0.03 -0.04 3.22 2.29 2j4gB1 ARG 519 HD3 -0.24 -0.01 0.03 -0.04 3.22 2.96 2j4gB1 ASN 520 H 0.22 0.02 0.10 -0.55 8.53 8.33 2j4gB1 ASN 520 HA 0.16 0.31 0.74 -0.75 4.76 5.21 2j4gB1 ASN 520 HB2 0.11 -0.01 0.17 -0.04 2.88 3.11 2j4gB1 ASN 520 HB3 0.09 0.15 -0.10 -0.04 2.79 2.88 2j4gB1 ASN 520 HD21 0.11 0.03 -0.02 -0.04 7.03 7.12 2j4gB1 ASN 520 HD22 0.05 0.12 -0.04 -0.04 7.74 7.82 2j4gB1 GLU 521 H 0.13 0.23 0.15 -0.55 8.60 8.57 2j4gB1 GLU 521 HA 0.02 0.16 0.31 -0.75 4.29 4.02 2j4gB1 GLU 521 HB2 -0.06 0.07 0.15 -0.04 2.09 2.21 2j4gB1 GLU 521 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 2j4gB1 GLU 521 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.21 2j4gB1 GLU 521 HG3 -1.47 0.06 0.06 -0.04 2.34 0.94 2j4gB1 SER 522 H 0.11 0.08 -0.18 -0.55 8.46 7.93 2j4gB1 SER 522 HA 0.08 0.18 0.54 -0.75 4.49 4.53 2j4gB1 SER 522 HB2 0.06 0.06 0.08 -0.04 3.95 4.11 2j4gB1 SER 522 HB3 0.07 0.03 0.03 -0.04 3.93 4.02 2j4gB1 TYR 523 H 0.25 0.13 -0.18 -0.55 8.29 7.94 2j4gB1 TYR 523 HA 0.05 0.15 0.69 -0.75 4.56 4.70 2j4gB1 TYR 523 HB2 0.07 0.02 0.10 -0.04 3.06 3.20 2j4gB1 TYR 523 HB3 0.11 -0.06 0.12 -0.04 2.98 3.11 2j4gB1 TYR 523 HD2 0.08 -0.02 -0.04 -0.04 7.15 7.12 2j4gB1 TYR 523 HE2 0.06 0.10 -0.02 -0.04 6.85 6.95 2j4gB1 PHE 524 H 0.31 0.36 -0.13 -0.55 8.34 8.33 2j4gB1 PHE 524 HA -0.02 0.10 0.44 -0.75 4.62 4.39 2j4gB1 PHE 524 HB2 0.07 0.06 0.09 -0.04 3.15 3.33 2j4gB1 PHE 524 HB3 -0.17 0.20 0.13 -0.04 3.06 3.17 2j4gB1 PHE 524 HD2 -0.44 -0.00 -0.09 -0.04 7.28 6.71 2j4gB1 PHE 524 HE2 -0.39 0.09 -0.00 -0.04 7.38 7.03 2j4gB1 PHE 524 HZ -0.16 0.02 -0.25 -0.04 7.32 6.89 2j4gB1 LEU 525 H 0.09 0.16 -0.32 -0.55 8.37 7.75 2j4gB1 LEU 525 HA -0.01 0.07 0.40 -0.75 4.35 4.05 2j4gB1 LEU 525 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 2j4gB1 LEU 525 HB3 0.03 -0.00 0.01 -0.04 1.64 1.63 2j4gB1 LEU 525 HG 0.03 0.16 0.09 -0.04 1.64 1.88 2j4gB1 LEU 525 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2j4gB1 LEU 525 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.76 2j4gB1 ARG 526 H -0.05 0.25 -0.36 -0.55 8.46 7.74 2j4gB1 ARG 526 HA -0.05 0.04 0.49 -0.75 4.34 4.07 2j4gB1 ARG 526 HB2 -0.19 0.08 0.21 -0.04 1.90 1.96 2j4gB1 ARG 526 HB3 -0.16 -0.01 -0.02 -0.04 1.80 1.57 2j4gB1 ARG 526 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 2j4gB1 ARG 526 HG3 -0.01 0.06 0.10 -0.04 1.67 1.78 2j4gB1 ARG 526 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2j4gB1 ARG 526 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 2j4gB1 LYS 527 H -0.29 0.49 -0.23 -0.55 8.42 7.83 2j4gB1 LYS 527 HA -0.14 -0.00 0.40 -0.75 4.32 3.82 2j4gB1 LYS 527 HB2 -0.38 0.13 0.18 -0.04 1.87 1.75 2j4gB1 LYS 527 HB3 -0.27 0.04 -0.06 -0.04 1.79 1.46 2j4gB1 LYS 527 HG2 -0.29 0.02 -0.21 -0.04 1.46 0.94 2j4gB1 LYS 527 HG3 -0.18 0.01 0.02 -0.04 1.46 1.27 2j4gB1 LYS 527 HD2 -0.39 -0.16 -0.11 -0.04 1.69 1.00 2j4gB1 LYS 527 HD3 -1.33 0.07 -0.00 -0.04 1.68 0.37 2j4gB1 LYS 527 HE2 -0.24 -0.00 -0.03 -0.04 2.99 2.67 2j4gB1 LYS 527 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.83 2j4gB1 TYR 528 H -0.21 0.70 0.03 -0.55 8.29 8.26 2j4gB1 TYR 528 HA -0.07 0.03 0.40 -0.75 4.56 4.17 2j4gB1 TYR 528 HB2 -0.40 0.06 0.11 -0.04 3.06 2.78 2j4gB1 TYR 528 HB3 -0.16 0.02 0.18 -0.04 2.98 2.97 2j4gB1 TYR 528 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.03 2j4gB1 TYR 528 HE2 0.03 0.10 -0.01 -0.04 6.85 6.92 2j4gB1 ASN 529 H 0.06 0.55 -0.27 -0.55 8.53 8.32 2j4gB1 ASN 529 HA -0.12 -0.00 0.39 -0.75 4.76 4.27 2j4gB1 ASN 529 HB2 0.00 0.15 0.15 -0.04 2.88 3.14 2j4gB1 ASN 529 HB3 -0.01 -0.06 -0.00 -0.04 2.79 2.68 2j4gB1 ASN 529 HD21 0.08 -0.09 -0.02 -0.04 7.03 6.96 2j4gB1 ASN 529 HD22 0.04 0.00 -0.03 -0.04 7.74 7.71 2j4gB1 HIS 530 H -0.01 0.44 -0.26 -0.55 8.41 8.04 2j4gB1 HIS 530 HA -0.12 0.01 0.56 -0.75 4.63 4.32 2j4gB1 HIS 530 HB2 -0.12 0.11 0.13 -0.04 3.26 3.33 2j4gB1 HIS 530 HB3 -0.15 0.08 0.14 -0.04 3.20 3.22 2j4gB1 HIS 530 HD2 -0.10 -0.05 0.10 -0.04 6.97 6.87 2j4gB1 HIS 530 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.58 2j4gB1 VAL 531 H -0.18 0.68 -0.05 -0.55 8.24 8.14 2j4gB1 VAL 531 HA -0.34 -0.02 0.47 -0.75 4.13 3.48 2j4gB1 VAL 531 HB -0.31 0.15 0.17 -0.04 2.12 2.09 2j4gB1 VAL 531 HG13 -0.80 -0.01 -0.12 -0.04 0.97 -0.00 2j4gB1 VAL 531 HG23 -0.23 0.03 -0.03 -0.04 0.95 0.67 2j4gB1 LYS 532 H -0.38 0.59 0.01 -0.55 8.42 8.09 2j4gB1 LYS 532 HA -0.28 0.03 0.43 -0.75 4.32 3.75 2j4gB1 LYS 532 HB2 -0.20 0.08 0.08 -0.04 1.87 1.79 2j4gB1 LYS 532 HB3 -0.17 -0.05 0.04 -0.04 1.79 1.57 2j4gB1 LYS 532 HG2 -0.82 0.28 0.07 -0.04 1.46 0.94 2j4gB1 LYS 532 HG3 -0.35 -0.07 0.01 -0.04 1.46 1.00 2j4gB1 LYS 532 HD2 -0.33 -0.06 -0.01 -0.04 1.69 1.25 2j4gB1 LYS 532 HD3 -0.33 0.05 0.00 -0.04 1.68 1.36 2j4gB1 LYS 532 HE2 0.01 -0.08 0.00 -0.04 2.99 2.89 2j4gB1 LYS 532 HE3 -0.08 -0.05 -0.02 -0.04 2.99 2.81 2j4gB1 ALA 533 H -0.12 0.43 -0.38 -0.55 8.40 7.79 2j4gB1 ALA 533 HA -0.07 0.00 0.50 -0.75 4.34 4.01 2j4gB1 ALA 533 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2j4gB1 LEU 534 H -0.15 0.56 -0.01 -0.55 8.37 8.23 2j4gB1 LEU 534 HA -0.10 -0.00 0.61 -0.75 4.35 4.11 2j4gB1 LEU 534 HB2 -0.26 0.10 0.18 -0.04 1.64 1.61 2j4gB1 LEU 534 HB3 -0.19 -0.03 0.08 -0.04 1.64 1.46 2j4gB1 LEU 534 HG -0.26 0.15 0.06 -0.04 1.64 1.55 2j4gB1 LEU 534 HD13 -0.54 -0.04 -0.20 -0.04 0.93 0.11 2j4gB1 LEU 534 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.70 2j4gB1 GLN 535 H -0.21 0.72 -0.02 -0.55 8.47 8.42 2j4gB1 GLN 535 HA -0.13 0.01 0.50 -0.75 4.36 3.99 2j4gB1 GLN 535 HB2 -0.17 0.14 0.14 -0.04 2.15 2.22 2j4gB1 GLN 535 HB3 -0.14 0.01 -0.02 -0.04 2.02 1.83 2j4gB1 GLN 535 HG2 -0.28 -0.05 0.04 -0.04 2.40 2.07 2j4gB1 GLN 535 HG3 -0.36 0.22 -0.02 -0.04 2.39 2.19 2j4gB1 GLN 535 HE21 -0.44 0.13 -0.02 -0.04 6.97 6.60 2j4gB1 GLN 535 HE22 -0.78 -0.06 -0.06 -0.04 7.69 6.76 2j4gB1 GLN 536 H -0.09 0.55 -0.15 -0.55 8.47 8.23 2j4gB1 GLN 536 HA 0.01 0.02 0.44 -0.75 4.36 4.07 2j4gB1 GLN 536 HB2 -0.04 0.11 0.11 -0.04 2.15 2.30 2j4gB1 GLN 536 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 2j4gB1 GLN 536 HG2 -0.12 -0.07 0.04 -0.04 2.40 2.22 2j4gB1 GLN 536 HG3 -0.10 0.68 0.22 -0.04 2.39 3.15 2j4gB1 GLN 536 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 2j4gB1 GLN 536 HE22 -0.09 -0.01 -0.00 -0.04 7.69 7.55 2j4gB1 GLN 537 H -0.03 0.41 -0.27 -0.55 8.47 8.03 2j4gB1 GLN 537 HA 0.05 0.01 0.57 -0.75 4.36 4.24 2j4gB1 GLN 537 HB2 -0.04 0.15 0.19 -0.04 2.15 2.40 2j4gB1 GLN 537 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.94 2j4gB1 GLN 537 HG2 -0.05 -0.07 0.04 -0.04 2.40 2.28 2j4gB1 GLN 537 HG3 -0.04 0.43 0.16 -0.04 2.39 2.90 2j4gB1 GLN 537 HE21 -0.03 -0.05 -0.05 -0.04 6.97 6.80 2j4gB1 GLN 537 HE22 -0.04 0.05 -0.08 -0.04 7.69 7.58 2j4gB1 MET 538 H -0.00 0.51 -0.11 -0.55 8.47 8.31 2j4gB1 MET 538 HA -0.01 -0.00 0.57 -0.75 4.52 4.32 2j4gB1 MET 538 HB2 -0.02 0.18 0.22 -0.04 2.15 2.49 2j4gB1 MET 538 HB3 -0.03 -0.03 0.07 -0.04 2.03 2.00 2j4gB1 MET 538 HG2 -0.04 -0.09 0.04 -0.04 2.63 2.50 2j4gB1 MET 538 HG3 -0.07 0.34 0.10 -0.04 2.56 2.89 2j4gB1 MET 538 HE3 -0.04 -0.01 0.02 -0.04 2.10 2.03 2j4gB1 PHE 539 H 0.17 0.59 -0.05 -0.55 8.34 8.49 2j4gB1 PHE 539 HA -0.04 0.02 0.49 -0.75 4.62 4.34 2j4gB1 PHE 539 HB2 -0.03 0.04 0.10 -0.04 3.15 3.21 2j4gB1 PHE 539 HB3 -0.01 0.10 0.19 -0.04 3.06 3.30 2j4gB1 PHE 539 HD2 0.00 0.02 -0.05 -0.04 7.28 7.22 2j4gB1 PHE 539 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 2j4gB1 PHE 539 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 2j4gB1 TYR 540 H 0.24 0.50 -0.22 -0.55 8.29 8.26 2j4gB1 TYR 540 HA -0.13 0.01 0.34 -0.75 4.56 4.02 2j4gB1 TYR 540 HB2 0.04 0.02 0.12 -0.04 3.06 3.19 2j4gB1 TYR 540 HB3 -0.02 0.12 0.19 -0.04 2.98 3.23 2j4gB1 TYR 540 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.04 2j4gB1 TYR 540 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.70 2j4gB1 ILE 541 H 0.02 0.52 -0.10 -0.55 8.25 8.14 2j4gB1 ILE 541 HA -0.27 -0.04 0.54 -0.75 4.18 3.65 2j4gB1 ILE 541 HB -0.09 0.12 0.20 -0.04 1.89 2.08 2j4gB1 ILE 541 HG12 -0.00 -0.08 0.05 -0.04 1.49 1.42 2j4gB1 ILE 541 HG13 0.04 0.33 0.15 -0.04 1.21 1.69 2j4gB1 ILE 541 HG23 -0.17 -0.01 -0.05 -0.04 0.93 0.67 2j4gB1 ILE 541 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2j4gB1 ASP 542 H -0.17 0.67 -0.06 -0.55 8.40 8.29 2j4gB1 ASP 542 HA -0.22 -0.14 0.53 -0.75 4.63 4.05 2j4gB1 ASP 542 HB2 -0.13 0.09 0.18 -0.04 2.71 2.82 2j4gB1 ASP 542 HB3 -0.21 0.07 0.12 -0.04 2.70 2.64 2j4gB1 GLN 543 H -0.39 0.31 -0.52 -0.55 8.47 7.32 2j4gB1 GLN 543 HA -0.30 0.10 0.60 -0.75 4.36 4.01 2j4gB1 GLN 543 HB2 -0.44 0.08 0.08 -0.04 2.15 1.83 2j4gB1 GLN 543 HB3 -0.32 -0.10 0.04 -0.04 2.02 1.59 2j4gB1 GLN 543 HG2 -1.22 0.41 -0.02 -0.04 2.40 1.52 2j4gB1 GLN 543 HG3 -1.00 -0.12 -0.06 -0.04 2.39 1.17 2j4gB1 GLN 543 HE21 -0.28 -0.04 -0.07 -0.04 6.97 6.54 2j4gB1 GLN 543 HE22 -1.14 0.01 -0.05 -0.04 7.69 6.46 2j4gB1 THR 544 H -0.39 0.23 -0.06 -0.55 8.28 7.51 2j4gB1 THR 544 HA -0.24 0.18 0.97 -0.75 4.39 4.55 2j4gB1 THR 544 HB -0.30 -0.09 0.05 -0.04 4.32 3.93 2j4gB1 THR 544 HG23 -0.49 -0.01 -0.10 -0.04 1.22 0.58 2j4gB1 SER 545 H -0.28 0.59 0.22 -0.55 8.46 8.45 2j4gB1 SER 545 HA -0.15 0.05 0.81 -0.75 4.49 4.45 2j4gB1 SER 545 HB2 -0.28 0.17 0.08 -0.04 3.95 3.88 2j4gB1 SER 545 HB3 -0.27 -0.05 0.00 -0.04 3.93 3.58 2j4gB1 ASN 546 H -0.09 0.10 0.14 -0.55 8.53 8.13 2j4gB1 ASN 546 HA 0.00 -0.02 0.30 -0.75 4.76 4.29 2j4gB1 ASN 546 HB2 -0.14 -0.05 0.01 -0.04 2.88 2.67 2j4gB1 ASN 546 HB3 -0.19 0.23 -0.07 -0.04 2.79 2.72 2j4gB1 ASN 546 HD21 0.27 0.21 0.06 -0.04 7.03 7.54 2j4gB1 ASN 546 HD22 0.10 0.52 0.24 -0.04 7.74 8.56 2j4gB1 GLN 547 H -0.06 0.11 -0.22 -0.55 8.47 7.76 2j4gB1 GLN 547 HA -0.07 0.16 0.56 -0.75 4.36 4.26 2j4gB1 GLN 547 HB2 -0.06 -0.08 0.09 -0.04 2.15 2.06 2j4gB1 GLN 547 HB3 -0.07 0.01 0.04 -0.04 2.02 1.95 2j4gB1 GLN 547 HG2 -0.13 -0.06 -0.63 -0.04 2.40 1.54 2j4gB1 GLN 547 HG3 -0.12 0.06 -0.08 -0.04 2.39 2.21 2j4gB1 GLN 547 HE21 -0.16 0.33 -0.15 -0.04 6.97 6.94 2j4gB1 GLN 547 HE22 -0.17 0.30 -0.54 -0.04 7.69 7.24 2j4gB1 ASN 548 H -0.00 0.43 0.04 -0.55 8.53 8.46 2j4gB1 ASN 548 HA -0.02 0.16 0.65 -0.75 4.76 4.79 2j4gB1 ASN 548 HB2 0.09 -0.03 0.09 -0.04 2.88 2.99 2j4gB1 ASN 548 HB3 0.07 -0.00 -0.04 -0.04 2.79 2.79 2j4gB1 ASN 548 HD21 0.12 0.30 -0.12 -0.04 7.03 7.28 2j4gB1 ASN 548 HD22 0.10 -0.01 -0.01 -0.04 7.74 7.77 2j4gB1 PRO 549 HA -0.21 0.16 0.39 -0.51 4.44 4.27 2j4gB1 PRO 549 HB2 -1.10 0.02 -0.03 -0.04 2.28 1.13 2j4gB1 PRO 549 HB3 -0.33 0.03 0.11 -0.04 2.02 1.79 2j4gB1 PRO 549 HG2 -0.40 0.01 0.05 -0.04 2.03 1.65 2j4gB1 PRO 549 HG3 -0.19 0.06 0.07 -0.04 2.03 1.93 2j4gB1 PRO 549 HD2 -0.20 0.04 0.15 -0.04 3.68 3.63 2j4gB1 PRO 549 HD3 -0.08 0.13 0.21 -0.04 3.65 3.87 2j4gB1 TYR 550 H -0.08 -0.06 -0.56 -0.55 8.29 7.04 2j4gB1 TYR 550 HA 0.02 0.22 0.83 -0.75 4.56 4.88 2j4gB1 TYR 550 HB2 0.04 -0.07 0.06 -0.04 3.06 3.05 2j4gB1 TYR 550 HB3 0.03 0.03 -0.01 -0.04 2.98 2.99 2j4gB1 TYR 550 HD2 0.02 0.02 -0.05 -0.04 7.15 7.11 2j4gB1 TYR 550 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2j4gB1 GLN 551 H 0.17 0.04 -0.09 -0.55 8.47 8.05 2j4gB1 GLN 551 HA 0.07 0.26 0.71 -0.75 4.36 4.65 2j4gB1 GLN 551 HB2 0.12 -0.26 0.11 -0.04 2.15 2.08 2j4gB1 GLN 551 HB3 0.11 0.08 0.02 -0.04 2.02 2.19 2j4gB1 GLN 551 HG2 0.09 0.06 -0.05 -0.04 2.40 2.46 2j4gB1 GLN 551 HG3 0.10 0.19 -0.13 -0.04 2.39 2.51 2j4gB1 GLN 551 HE21 0.10 -0.04 -0.01 -0.04 6.97 6.97 2j4gB1 GLN 551 HE22 0.11 0.06 -0.08 -0.04 7.69 7.73 2j4gB1 PRO 552 HA 0.00 0.04 0.54 -0.51 4.44 4.51 2j4gB1 PRO 552 HB2 -0.07 0.10 0.01 -0.04 2.28 2.28 2j4gB1 PRO 552 HB3 -0.05 0.13 0.09 -0.04 2.02 2.16 2j4gB1 PRO 552 HG2 -0.04 0.02 0.01 -0.04 2.03 1.97 2j4gB1 PRO 552 HG3 -0.04 0.02 -0.03 -0.04 2.03 1.94 2j4gB1 PRO 552 HD2 0.01 0.06 0.02 -0.04 3.68 3.74 2j4gB1 PRO 552 HD3 0.00 0.13 -0.36 -0.04 3.65 3.38 2j4gB1 GLY 553 H -0.07 0.48 0.30 -0.55 8.43 8.59 2j4gB1 GLY 553 HA2 -0.19 0.25 0.32 -0.51 4.01 3.88 2j4gB1 GLY 553 HA3 -0.12 0.11 0.68 -0.51 4.01 4.17 2j4gB1 VAL 554 H -0.21 0.17 0.11 -0.55 8.24 7.76 2j4gB1 VAL 554 HA -0.56 0.24 0.94 -0.75 4.13 4.00 2j4gB1 VAL 554 HB -0.39 -0.04 -0.03 -0.04 2.12 1.62 2j4gB1 VAL 554 HG13 -1.05 0.01 -0.34 -0.04 0.97 -0.45 2j4gB1 VAL 554 HG23 -0.84 0.01 -0.36 -0.04 0.95 -0.29 2j4gB1 LYS 555 H 0.00 0.83 0.32 -0.55 8.42 9.01 2j4gB1 LYS 555 HA -0.06 0.12 0.91 -0.75 4.32 4.54 2j4gB1 LYS 555 HB2 -0.69 0.05 -0.06 -0.04 1.87 1.14 2j4gB1 LYS 555 HB3 -0.18 -0.10 -0.01 -0.04 1.79 1.46 2j4gB1 LYS 555 HG2 -0.07 0.05 -0.19 -0.04 1.46 1.21 2j4gB1 LYS 555 HG3 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2j4gB1 LYS 555 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2j4gB1 LYS 555 HD3 -0.07 0.11 -0.28 -0.04 1.68 1.41 2j4gB1 LYS 555 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 2j4gB1 LYS 555 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2j4gB1 THR 556 H 0.02 0.29 0.16 -0.55 8.28 8.21 2j4gB1 THR 556 HA 0.15 0.11 0.85 -0.75 4.39 4.75 2j4gB1 THR 556 HB 0.32 0.08 -0.37 -0.04 4.32 4.32 2j4gB1 THR 556 HG23 0.19 -0.01 -0.33 -0.04 1.22 1.02 2j4gB1 ALA 557 H 0.18 0.41 0.32 -0.55 8.40 8.76 2j4gB1 ALA 557 HA 0.16 0.14 0.52 -0.75 4.34 4.40 2j4gB1 ALA 557 HB3 0.06 0.00 0.14 -0.04 1.41 1.57 2j4gB1 THR 558 H 0.12 0.14 -0.19 -0.55 8.28 7.81 2j4gB1 THR 558 HA 0.06 0.17 0.25 -0.75 4.39 4.13 2j4gB1 THR 558 HB 0.14 0.05 -0.04 -0.04 4.32 4.43 2j4gB1 THR 558 HG23 0.06 0.02 -0.15 -0.04 1.22 1.11 2j4gB1 ARG 559 H 0.10 -0.02 -0.16 -0.55 8.46 7.83 2j4gB1 ARG 559 HA 0.07 0.17 0.31 -0.75 4.34 4.14 2j4gB1 ARG 559 HB2 0.08 -0.07 0.04 -0.04 1.90 1.92 2j4gB1 ARG 559 HB3 0.08 -0.03 0.00 -0.04 1.80 1.81 2j4gB1 ARG 559 HG2 0.05 0.06 -0.07 -0.04 1.67 1.66 2j4gB1 ARG 559 HG3 0.05 0.01 0.01 -0.04 1.67 1.69 2j4gB1 ARG 559 HD2 0.05 0.09 0.03 -0.04 3.22 3.35 2j4gB1 ARG 559 HD3 0.05 0.03 0.04 -0.04 3.22 3.30 2j4gB1 VAL 560 H 0.07 -0.13 -0.11 -0.55 8.24 7.52 2j4gB1 VAL 560 HA 0.04 0.25 0.81 -0.75 4.13 4.48 2j4gB1 VAL 560 HB 0.06 -0.09 0.04 -0.04 2.12 2.08 2j4gB1 VAL 560 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2j4gB1 VAL 560 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 2j4gB1 ILE 561 H 0.04 -0.02 0.06 -0.55 8.25 7.78 2j4gB1 ILE 561 HA 0.02 0.06 0.28 -0.75 4.18 3.78 2j4gB1 ILE 561 HB -0.02 0.05 0.23 -0.04 1.89 2.11 2j4gB1 ILE 561 HG12 -0.06 0.03 -0.00 -0.04 1.49 1.42 2j4gB1 ILE 561 HG13 -0.04 -0.12 0.02 -0.04 1.21 1.03 2j4gB1 ILE 561 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 2j4gB1 ILE 561 HD13 -0.43 0.01 0.02 -0.04 0.88 0.44 2j4gB1 LYS 562 H 0.01 0.62 0.14 -0.55 8.42 8.63 2j4gB1 LYS 562 HA -0.05 0.02 0.42 -0.75 4.32 3.95 2j4gB1 LYS 562 HB2 -0.01 0.12 0.09 -0.04 1.87 2.03 2j4gB1 LYS 562 HB3 0.01 0.06 0.09 -0.04 1.79 1.92 2j4gB1 LYS 562 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.44 2j4gB1 LYS 562 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 2j4gB1 LYS 562 HD2 -0.08 -0.10 0.07 -0.04 1.69 1.54 2j4gB1 LYS 562 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.57 2j4gB1 LYS 562 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.83 2j4gB1 LYS 562 HE3 -0.06 0.03 0.01 -0.04 2.99 2.93 2j4gB1 PRO 563 HA 0.02 0.02 0.44 -0.51 4.44 4.41 2j4gB1 PRO 563 HB2 0.03 0.07 -0.04 -0.04 2.28 2.30 2j4gB1 PRO 563 HB3 0.03 0.00 0.02 -0.04 2.02 2.03 2j4gB1 PRO 563 HG2 0.04 0.24 -0.12 -0.04 2.03 2.14 2j4gB1 PRO 563 HG3 0.04 0.00 0.02 -0.04 2.03 2.05 2j4gB1 PRO 563 HD2 0.03 -0.15 -0.71 -0.04 3.68 2.80 2j4gB1 PRO 563 HD3 0.03 0.17 -0.01 -0.04 3.65 3.81 2j4gB1 LEU 564 H 0.02 0.51 -0.28 -0.55 8.37 8.08 2j4gB1 LEU 564 HA 0.03 0.00 0.38 -0.75 4.35 4.01 2j4gB1 LEU 564 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 2j4gB1 LEU 564 HB3 0.02 0.14 0.21 -0.04 1.64 1.97 2j4gB1 LEU 564 HG 0.01 -0.00 -0.28 -0.04 1.64 1.33 2j4gB1 LEU 564 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 2j4gB1 LEU 564 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80 2j4gB1 ILE 565 H -0.02 0.58 -0.01 -0.55 8.25 8.26 2j4gB1 ILE 565 HA -0.04 -0.02 0.39 -0.75 4.18 3.75 2j4gB1 ILE 565 HB -0.12 0.11 0.16 -0.04 1.89 2.00 2j4gB1 ILE 565 HG12 -0.28 -0.07 0.04 -0.04 1.49 1.14 2j4gB1 ILE 565 HG13 -0.05 0.11 0.13 -0.04 1.21 1.36 2j4gB1 ILE 565 HG23 -0.23 -0.01 -0.18 -0.04 0.93 0.47 2j4gB1 ILE 565 HD13 -0.39 -0.02 -0.06 -0.04 0.88 0.37 2j4gB1 ASP 566 H -0.02 0.67 -0.10 -0.55 8.40 8.40 2j4gB1 ASP 566 HA 0.03 0.01 0.41 -0.75 4.63 4.33 2j4gB1 ASP 566 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 2j4gB1 ASP 566 HB3 0.04 -0.07 -0.03 -0.04 2.70 2.60 2j4gB1 ARG 567 H 0.04 0.69 -0.07 -0.55 8.46 8.57 2j4gB1 ARG 567 HA 0.06 0.02 0.57 -0.75 4.34 4.23 2j4gB1 ARG 567 HB2 0.04 0.10 0.17 -0.04 1.90 2.17 2j4gB1 ARG 567 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.76 2j4gB1 ARG 567 HG2 0.04 -0.05 0.02 -0.04 1.67 1.65 2j4gB1 ARG 567 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 2j4gB1 ARG 567 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 2j4gB1 ARG 567 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 2j4gB1 THR 568 H 0.04 0.75 0.09 -0.55 8.28 8.60 2j4gB1 THR 568 HA -0.04 -0.00 0.45 -0.75 4.39 4.05 2j4gB1 THR 568 HB 0.05 0.09 0.09 -0.04 4.32 4.50 2j4gB1 THR 568 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.08 2j4gB1 PHE 569 H 0.18 0.44 -0.43 -0.55 8.34 7.97 2j4gB1 PHE 569 HA 0.00 -0.02 0.39 -0.75 4.62 4.25 2j4gB1 PHE 569 HB2 -0.07 -0.02 0.08 -0.04 3.15 3.11 2j4gB1 PHE 569 HB3 -0.04 0.14 0.17 -0.04 3.06 3.29 2j4gB1 PHE 569 HD2 -0.05 0.02 -0.06 -0.04 7.28 7.15 2j4gB1 PHE 569 HE2 -0.10 0.05 -0.17 -0.04 7.38 7.13 2j4gB1 PHE 569 HZ -0.21 0.02 -0.03 -0.04 7.32 7.05 2j4gB1 ALA 570 H 0.12 0.51 0.03 -0.55 8.40 8.52 2j4gB1 ALA 570 HA -0.21 0.01 0.47 -0.75 4.34 3.86 2j4gB1 ALA 570 HB3 0.05 0.02 0.17 -0.04 1.41 1.60 2j4gB1 THR 571 H -0.04 0.31 -0.68 -0.55 8.28 7.32 2j4gB1 THR 571 HA -0.14 0.05 0.60 -0.75 4.39 4.14 2j4gB1 THR 571 HB -0.02 0.11 0.20 -0.04 4.32 4.57 2j4gB1 THR 571 HG23 -0.26 -0.02 -0.05 -0.04 1.22 0.85 2j4gB1 VAL 572 H -0.05 0.60 0.17 -0.55 8.24 8.41 2j4gB1 VAL 572 HA -0.13 0.03 0.49 -0.75 4.13 3.76 2j4gB1 VAL 572 HB 0.38 0.03 0.01 -0.04 2.12 2.49 2j4gB1 VAL 572 HG13 0.29 0.02 0.04 -0.04 0.97 1.28 2j4gB1 VAL 572 HG23 0.09 0.04 0.02 -0.04 0.95 1.06 2j4gB1 VAL 573 H -0.10 0.51 -0.28 -0.55 8.24 7.82 2j4gB1 VAL 573 HA 0.17 0.00 0.54 -0.75 4.13 4.09 2j4gB1 VAL 573 HB -0.26 0.14 0.06 -0.04 2.12 2.01 2j4gB1 VAL 573 HG13 -0.04 -0.02 -0.32 -0.04 0.97 0.54 2j4gB1 VAL 573 HG23 -0.36 0.01 -0.01 -0.04 0.95 0.55 2j4gB1 LYS 574 H -0.03 0.42 -0.22 -0.55 8.42 8.03 2j4gB1 LYS 574 HA 0.07 -0.00 0.41 -0.75 4.32 4.04 2j4gB1 LYS 574 HB2 0.01 0.33 0.38 -0.04 1.87 2.55 2j4gB1 LYS 574 HB3 0.20 -0.01 0.05 -0.04 1.79 1.99 2j4gB1 LYS 574 HG2 0.07 -0.03 0.05 -0.04 1.46 1.51 2j4gB1 LYS 574 HG3 0.07 -0.06 0.05 -0.04 1.46 1.48 2j4gB1 LYS 574 HD2 0.02 -0.08 0.03 -0.04 1.69 1.62 2j4gB1 LYS 574 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 2j4gB1 LYS 574 HE2 0.01 -0.14 0.06 -0.04 2.99 2.87 2j4gB1 LYS 574 HE3 -0.00 0.54 0.12 -0.04 2.99 3.60 2j4gB1 PHE 575 H 0.20 0.56 -0.07 -0.55 8.34 8.48 2j4gB1 PHE 575 HA 0.02 0.05 0.40 -0.75 4.62 4.33 2j4gB1 PHE 575 HB2 0.10 0.13 0.13 -0.04 3.15 3.47 2j4gB1 PHE 575 HB3 0.03 -0.05 0.01 -0.04 3.06 3.01 2j4gB1 PHE 575 HD2 0.01 -0.07 -0.02 -0.04 7.28 7.15 2j4gB1 PHE 575 HE2 -0.13 -0.02 0.00 -0.04 7.38 7.19 2j4gB1 PHE 575 HZ -0.05 0.29 0.09 -0.04 7.32 7.62 2j4gB1 PHE 576 H 0.29 0.37 -0.41 -0.55 8.34 8.03 2j4gB1 PHE 576 HA 0.06 -0.01 0.56 -0.75 4.62 4.48 2j4gB1 PHE 576 HB2 -0.33 0.25 0.20 -0.04 3.15 3.23 2j4gB1 PHE 576 HB3 -0.10 0.14 0.16 -0.04 3.06 3.22 2j4gB1 PHE 576 HD2 -0.53 0.04 -0.07 -0.04 7.28 6.68 2j4gB1 PHE 576 HE2 -0.53 -0.03 -0.01 -0.04 7.38 6.77 2j4gB1 PHE 576 HZ -0.61 -0.01 0.06 -0.04 7.32 6.71 2j4gB1 ASN 577 H 0.17 0.68 -0.09 -0.55 8.53 8.74 2j4gB1 ASN 577 HA 0.07 -0.27 0.57 -0.75 4.76 4.37 2j4gB1 ASN 577 HB2 0.06 0.15 0.15 -0.04 2.88 3.19 2j4gB1 ASN 577 HB3 0.00 0.08 0.19 -0.04 2.79 3.02 2j4gB1 ASN 577 HD21 0.01 0.19 -0.06 -0.04 7.03 7.12 2j4gB1 ASN 577 HD22 -0.00 0.00 -0.07 -0.04 7.74 7.64 2j4gB1 GLN 578 H 0.02 -0.05 -0.96 -0.55 8.47 6.93 2j4gB1 GLN 578 HA -0.03 0.11 0.78 -0.75 4.36 4.47 2j4gB1 GLN 578 HB2 0.01 0.14 0.02 -0.04 2.15 2.28 2j4gB1 GLN 578 HB3 -0.05 -0.06 0.06 -0.04 2.02 1.93 2j4gB1 GLN 578 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 2j4gB1 GLN 578 HG3 0.02 0.08 -0.44 -0.04 2.39 2.01 2j4gB1 GLN 578 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 2j4gB1 GLN 578 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2j4gB1 LYS 579 H -0.06 0.16 0.22 -0.55 8.42 8.19 2j4gB1 LYS 579 HA -0.23 0.15 0.86 -0.75 4.32 4.35 2j4gB1 LYS 579 HB2 -0.11 0.11 0.16 -0.04 1.87 1.98 2j4gB1 LYS 579 HB3 -0.11 -0.04 0.23 -0.04 1.79 1.82 2j4gB1 LYS 579 HG2 -1.07 -0.04 -0.10 -0.04 1.46 0.21 2j4gB1 LYS 579 HG3 -0.37 -0.01 0.11 -0.04 1.46 1.16 2j4gB1 LYS 579 HD2 -0.07 0.03 0.02 -0.04 1.69 1.63 2j4gB1 LYS 579 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.71 2j4gB1 LYS 579 HE2 -0.31 -0.06 -0.01 -0.04 2.99 2.57 2j4gB1 LYS 579 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.78 2j4gB1 PHE 580 H -0.11 0.42 0.18 -0.55 8.34 8.28 2j4gB1 PHE 580 HA -0.21 0.20 0.81 -0.75 4.62 4.66 2j4gB1 PHE 580 HB2 -0.75 0.07 0.09 -0.04 3.15 2.52 2j4gB1 PHE 580 HB3 -0.30 -0.03 0.14 -0.04 3.06 2.82 2j4gB1 PHE 580 HD2 -0.65 0.02 0.05 -0.04 7.28 6.66 2j4gB1 PHE 580 HE2 -0.18 0.00 -0.01 -0.04 7.38 7.15 2j4gB1 PHE 580 HZ -0.06 -0.03 -0.03 -0.04 7.32 7.16 2j4gB1 ASN 581 H -0.06 0.05 -0.47 -0.55 8.53 7.50 2j4gB1 ASN 581 HA 0.00 0.19 0.12 -0.75 4.76 4.32 2j4gB1 ASN 581 HB2 -0.03 -0.01 -0.19 -0.04 2.88 2.61 2j4gB1 ASN 581 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 2j4gB1 ASN 581 HD21 0.07 -0.05 -0.01 -0.04 7.03 7.00 2j4gB1 ASN 581 HD22 0.09 0.03 0.02 -0.04 7.74 7.84 2j4gB1 ALA 582 H 0.04 -0.05 -0.10 -0.55 8.40 7.75 2j4gB1 ALA 582 HA 0.13 0.25 0.81 -0.75 4.34 4.77 2j4gB1 ALA 582 HB3 0.12 -0.03 -0.00 -0.04 1.41 1.46 2j4gB1 HIS 583 H 0.17 0.10 0.08 -0.55 8.41 8.21 2j4gB1 HIS 583 HA 0.03 0.27 0.79 -0.75 4.63 4.96 2j4gB1 HIS 583 HB2 0.02 -0.04 0.06 -0.04 3.26 3.27 2j4gB1 HIS 583 HB3 0.02 -0.03 0.18 -0.04 3.20 3.34 2j4gB1 HIS 583 HD2 0.02 -0.04 0.02 -0.04 6.97 6.92 2j4gB1 HIS 583 HE1 0.01 0.01 -0.05 -0.04 7.75 7.67 2j4gB1 LEU 584 H 0.06 0.05 -0.12 -0.55 8.37 7.80 2j4gB1 LEU 584 HA -0.02 -0.01 0.42 -0.75 4.35 3.98 2j4gB1 LEU 584 HB2 -0.04 0.03 -0.00 -0.04 1.64 1.58 2j4gB1 LEU 584 HB3 -0.27 0.13 -0.14 -0.04 1.64 1.33 2j4gB1 LEU 584 HG -0.03 -0.07 0.00 -0.04 1.64 1.50 2j4gB1 LEU 584 HD13 -0.58 0.02 -0.03 -0.04 0.93 0.30 2j4gB1 LEU 584 HD23 -0.43 -0.00 -0.00 -0.04 0.89 0.41 2j4gB1 ASP 585 H 0.14 0.09 0.18 -0.55 8.40 8.26 2j4gB1 ASP 585 HA 0.09 0.04 0.64 -0.75 4.63 4.65 2j4gB1 ASP 585 HB2 0.12 0.04 0.15 -0.04 2.71 2.98 2j4gB1 ASP 585 HB3 0.23 0.01 0.18 -0.04 2.70 3.08 2j4gB1 ALA 586 H 0.06 0.15 0.16 -0.55 8.40 8.23 2j4gB1 ALA 586 HA -0.06 0.20 0.69 -0.75 4.34 4.42 2j4gB1 ALA 586 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 2j4gB1 THR 587 H 0.12 -0.03 -0.13 -0.55 8.28 7.69 2j4gB1 THR 587 HA 0.10 0.11 0.44 -0.75 4.39 4.29 2j4gB1 THR 587 HB 0.05 -0.11 0.09 -0.04 4.32 4.31 2j4gB1 THR 587 HG23 0.05 0.01 0.04 -0.04 1.22 1.27 2j4gB1 THR 588 H 0.07 0.03 0.16 -0.55 8.28 7.99 2j4gB1 THR 588 HA -0.02 0.26 0.75 -0.75 4.39 4.64 2j4gB1 THR 588 HB -0.04 0.01 0.10 -0.04 4.32 4.35 2j4gB1 THR 588 HG23 0.18 0.04 -0.05 -0.04 1.22 1.35 2j4gB1 ASP 589 H 0.02 -0.07 -0.04 -0.55 8.40 7.75 2j4gB1 ASP 589 HA -0.02 0.30 0.57 -0.75 4.63 4.72 2j4gB1 ASP 589 HB2 0.02 -0.05 0.01 -0.04 2.71 2.65 2j4gB1 ASP 589 HB3 0.03 0.04 0.04 -0.04 2.70 2.77