============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 18 1.000 115.380 132.547 36.156 -99.200 -91.000 PHE 25 1.000 125.426 133.111 19.504 -99.200 -91.000 TYR 30 0.840 138.117 125.089 22.135 -99.200 -91.000 PHE 40 1.000 147.931 110.075 22.538 -99.200 -91.000 TRP 49 1.040 132.345 128.556 9.928 -99.200 -91.000 TRP6 49 1.020 133.167 128.544 12.140 -99.200 -91.000 TRP 53 1.040 128.978 125.708 13.842 -99.200 -91.000 TRP6 53 1.020 130.541 124.020 13.284 -99.200 -91.000 TYR 58 0.840 124.876 122.148 26.179 -99.200 -91.000 PHE 69 1.000 127.538 104.710 43.948 -99.200 -91.000 PHE 72 1.000 122.517 108.118 43.987 -99.200 -91.000 HIS 73 0.900 120.163 113.659 39.271 -99.200 -91.000 TRP 78 1.040 128.277 114.720 39.628 -99.200 -91.000 TRP6 78 1.020 128.454 117.074 39.730 -99.200 -91.000 TYR 90 0.840 132.838 120.926 18.211 -99.200 -91.000 TRP 94 1.040 124.301 129.677 27.846 -99.200 -91.000 TRP6 94 1.020 126.010 128.168 28.485 -99.200 -91.000 TRP 108 1.040 132.107 125.354 34.597 -99.200 -91.000 TRP6 108 1.020 132.228 125.686 36.936 -99.200 -91.000 TYR 110 0.840 134.983 119.854 31.230 -99.200 -91.000 PHE 114 1.000 143.438 118.501 35.904 -99.200 -91.000 HIS 122 0.900 119.857 120.904 34.527 -99.200 -91.000 TYR 124 0.840 129.666 121.658 34.950 -99.200 -91.000 PHE 128 1.000 118.893 128.734 35.163 -99.200 -91.000 TYR 142 0.840 139.237 120.305 30.700 -99.200 -91.000 PHE 149 1.000 145.036 117.299 31.232 -99.200 -91.000 PHE 165 1.000 149.930 124.303 25.805 -99.200 -91.000 TRP 173 1.040 136.378 131.244 19.593 -99.200 -91.000 TRP6 173 1.020 134.457 132.224 20.565 -99.200 -91.000 PHE 181 1.000 129.685 135.341 19.889 -99.200 -91.000 PHE 191 1.000 132.201 130.310 36.368 -99.200 -91.000 HIS 203 0.900 144.373 128.215 31.865 -99.200 -91.000 HIS 210 0.900 150.092 138.309 32.798 -99.200 -91.000 PHE 213 1.000 143.713 134.368 33.927 -99.200 -91.000 PHE 223 1.000 149.710 126.055 41.932 -99.200 -91.000 TRP 227 1.040 143.228 116.558 43.923 -99.200 -91.000 TRP6 227 1.020 142.544 118.060 42.200 -99.200 -91.000 TYR 233 0.840 159.618 107.082 38.635 -99.200 -91.000 PHE 274 1.000 142.843 98.367 34.026 -99.200 -91.000 TYR 278 0.840 145.673 99.788 46.602 -99.200 -91.000 PHE 286 1.000 147.778 108.598 31.367 -99.200 -91.000 PHE 294 1.000 148.803 125.837 30.944 -99.200 -91.000 PHE 308 1.000 151.491 134.183 42.591 -99.200 -91.000 PHE 325 1.000 136.491 112.657 46.049 -99.200 -91.000 TYR 328 0.840 132.382 106.963 43.696 -99.200 -91.000 PHE 333 1.000 133.046 105.415 54.855 -99.200 -91.000 PHE 346 1.000 140.451 107.179 60.331 -99.200 -91.000 PHE 353 1.000 140.208 107.750 50.261 -99.200 -91.000 PHE 354 1.000 145.928 109.948 53.143 -99.200 -91.000 PHE 360 1.000 155.651 108.793 62.129 -99.200 -91.000 PHE 367 1.000 148.541 111.817 68.442 -99.200 -91.000 HIS 368 0.900 145.851 116.876 63.328 -99.200 -91.000 TYR 369 0.840 142.188 114.710 60.181 -99.200 -91.000 TRP 372 1.040 137.212 109.475 69.066 -99.200 -91.000 TRP6 372 1.020 137.374 110.045 66.783 -99.200 -91.000 TYR 379 0.840 137.613 105.464 64.998 -99.200 -91.000 TYR 390 0.840 146.582 114.272 51.191 -99.200 -91.000 PHE 392 1.000 138.964 117.693 46.917 -99.200 -91.000 PHE 399 1.000 146.167 129.483 44.386 -99.200 -91.000 PHE 403 1.000 147.029 135.123 43.534 -99.200 -91.000 TRP 406 1.040 154.095 136.464 46.399 -99.200 -91.000 TRP6 406 1.020 156.258 137.278 45.890 -99.200 -91.000 PHE 411 1.000 137.690 139.738 48.122 -99.200 -91.000 PHE 412 1.000 139.261 129.399 51.531 -99.200 -91.000 TYR 413 0.840 133.526 129.479 47.984 -99.200 -91.000 TYR 414 0.840 133.715 125.541 55.759 -99.200 -91.000 PHE 415 1.000 127.337 125.827 49.107 -99.200 -91.000 HIS 417 0.900 121.779 124.903 51.698 -99.200 -91.000 TRP 424 1.040 125.621 112.009 45.867 -99.200 -91.000 TRP6 424 1.020 126.746 109.963 45.361 -99.200 -91.000 TRP 427 1.040 126.831 108.458 54.822 -99.200 -91.000 TRP6 427 1.020 129.031 108.812 54.025 -99.200 -91.000 HIS 432 0.900 134.893 117.771 44.874 -99.200 -91.000 TYR 434 0.840 126.351 117.068 44.576 -99.200 -91.000 PHE 438 1.000 122.404 126.047 46.616 -99.200 -91.000 PHE 440 1.000 127.777 127.267 36.225 -99.200 -91.000 TYR 450 0.840 117.706 123.645 43.464 -99.200 -91.000 TRP 465 1.040 131.102 132.543 42.052 -99.200 -91.000 TRP6 465 1.020 131.030 132.350 44.406 -99.200 -91.000 PHE 468 1.000 136.828 137.679 42.038 -99.200 -91.000 TYR 471 0.840 131.089 146.052 39.253 -99.200 -91.000 TRP 484 1.040 134.232 136.994 51.022 -99.200 -91.000 TRP6 484 1.020 133.426 135.712 49.215 -99.200 -91.000 PHE 487 1.000 142.953 133.636 53.721 -99.200 -91.000 TYR 494 0.840 136.371 130.568 57.422 -99.200 -91.000 PHE 515 1.000 148.810 115.083 59.971 -99.200 -91.000 TRP 516 1.040 145.619 117.043 56.408 -99.200 -91.000 TRP6 516 1.020 146.259 114.815 55.925 -99.200 -91.000 PHE 519 1.000 154.166 114.784 60.906 -99.200 -91.000 PHE 520 1.000 150.478 112.759 54.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4cA1 ILE 4 HA 0.07 -0.02 0.17 -0.75 4.18 3.64 2j4cA1 ILE 4 HB -0.02 -0.04 -0.02 -0.04 1.89 1.77 2j4cA1 ILE 4 HG12 -0.01 0.00 -0.02 -0.04 1.49 1.42 2j4cA1 ILE 4 HG13 -0.04 0.02 -0.02 -0.04 1.21 1.13 2j4cA1 ILE 4 HG23 0.03 0.00 -0.03 -0.04 0.93 0.89 2j4cA1 ILE 4 HD13 -0.09 -0.02 -0.18 -0.04 0.88 0.55 2j4cA1 ILE 5 H 0.08 0.22 0.11 -0.55 8.25 8.11 2j4cA1 ILE 5 HA 0.22 0.34 1.04 -0.75 4.18 5.03 2j4cA1 ILE 5 HB 0.07 -0.04 0.08 -0.04 1.89 1.96 2j4cA1 ILE 5 HG12 0.12 0.01 -0.12 -0.04 1.49 1.46 2j4cA1 ILE 5 HG13 0.08 0.04 -0.59 -0.04 1.21 0.70 2j4cA1 ILE 5 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.75 2j4cA1 ILE 5 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 2j4cA1 ILE 6 H 0.19 0.52 0.29 -0.55 8.25 8.70 2j4cA1 ILE 6 HA -0.11 0.20 1.06 -0.75 4.18 4.57 2j4cA1 ILE 6 HB -0.66 -0.02 0.03 -0.04 1.89 1.20 2j4cA1 ILE 6 HG12 -0.14 0.06 -0.17 -0.04 1.49 1.21 2j4cA1 ILE 6 HG13 0.03 -0.08 -0.24 -0.04 1.21 0.88 2j4cA1 ILE 6 HG23 -0.91 0.00 -0.33 -0.04 0.93 -0.35 2j4cA1 ILE 6 HD13 -0.60 0.07 -0.12 -0.04 0.88 0.18 2j4cA1 ALA 7 H -0.13 0.19 0.13 -0.55 8.40 8.05 2j4cA1 ALA 7 HA -0.05 0.04 0.77 -0.75 4.34 4.35 2j4cA1 ALA 7 HB3 -0.07 0.00 0.06 -0.04 1.41 1.36 2j4cA1 THR 8 H -0.10 0.63 0.33 -0.55 8.28 8.59 2j4cA1 THR 8 HA -0.14 0.21 0.84 -0.75 4.39 4.54 2j4cA1 THR 8 HB -0.07 -0.02 0.12 -0.04 4.32 4.31 2j4cA1 THR 8 HG23 0.25 0.04 -0.07 -0.04 1.22 1.41 2j4cA1 LYS 9 H -0.21 0.23 0.15 -0.55 8.42 8.04 2j4cA1 LYS 9 HA -0.15 0.06 0.34 -0.75 4.32 3.82 2j4cA1 LYS 9 HB2 -0.17 0.00 0.04 -0.04 1.87 1.70 2j4cA1 LYS 9 HB3 -0.12 -0.02 0.13 -0.04 1.79 1.75 2j4cA1 LYS 9 HG2 -0.17 -0.03 0.16 -0.04 1.46 1.38 2j4cA1 LYS 9 HG3 -0.19 0.10 0.07 -0.04 1.46 1.40 2j4cA1 LYS 9 HD2 -0.10 -0.03 0.08 -0.04 1.69 1.60 2j4cA1 LYS 9 HD3 -0.10 -0.06 0.08 -0.04 1.68 1.56 2j4cA1 LYS 9 HE2 -0.12 0.25 0.15 -0.04 2.99 3.23 2j4cA1 LYS 9 HE3 -0.08 -0.07 0.06 -0.04 2.99 2.87 2j4cA1 ASN 10 H -0.28 0.02 -0.63 -0.55 8.53 7.09 2j4cA1 ASN 10 HA -0.26 0.19 0.98 -0.75 4.76 4.91 2j4cA1 ASN 10 HB2 -0.17 0.01 -0.09 -0.04 2.88 2.59 2j4cA1 ASN 10 HB3 -0.34 0.01 -0.03 -0.04 2.79 2.39 2j4cA1 ASN 10 HD21 0.08 0.08 -0.21 -0.04 7.03 6.93 2j4cA1 ASN 10 HD22 0.16 0.00 -0.34 -0.04 7.74 7.52 2j4cA1 GLY 11 H -0.50 0.46 0.02 -0.55 8.43 7.86 2j4cA1 GLY 11 HA2 -0.53 0.04 0.34 -0.51 4.01 3.35 2j4cA1 GLY 11 HA3 -1.93 0.20 0.71 -0.51 4.01 2.48 2j4cA1 LYS 12 H 0.02 0.08 0.07 -0.55 8.42 8.04 2j4cA1 LYS 12 HA 0.08 0.22 0.80 -0.75 4.32 4.66 2j4cA1 LYS 12 HB2 0.22 -0.12 -0.03 -0.04 1.87 1.90 2j4cA1 LYS 12 HB3 0.13 0.06 -0.05 -0.04 1.79 1.89 2j4cA1 LYS 12 HG2 0.02 0.06 -0.06 -0.04 1.46 1.44 2j4cA1 LYS 12 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.35 2j4cA1 LYS 12 HD2 0.12 -0.12 -0.01 -0.04 1.69 1.64 2j4cA1 LYS 12 HD3 0.07 0.03 -0.02 -0.04 1.68 1.73 2j4cA1 LYS 12 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2j4cA1 LYS 12 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2j4cA1 VAL 13 H 0.25 0.45 0.29 -0.55 8.24 8.68 2j4cA1 VAL 13 HA 0.56 0.25 0.93 -0.75 4.13 5.12 2j4cA1 VAL 13 HB 0.54 0.05 0.05 -0.04 2.12 2.72 2j4cA1 VAL 13 HG13 0.62 0.02 -0.28 -0.04 0.97 1.29 2j4cA1 VAL 13 HG23 0.50 0.01 -0.08 -0.04 0.95 1.35 2j4cA1 ARG 14 H 0.34 0.73 0.29 -0.55 8.46 9.26 2j4cA1 ARG 14 HA 0.19 0.20 1.03 -0.75 4.34 5.01 2j4cA1 ARG 14 HB2 0.12 -0.11 -0.05 -0.04 1.90 1.82 2j4cA1 ARG 14 HB3 0.11 -0.06 0.08 -0.04 1.80 1.89 2j4cA1 ARG 14 HG2 0.00 0.29 -0.17 -0.04 1.67 1.75 2j4cA1 ARG 14 HG3 0.04 0.04 -0.03 -0.04 1.67 1.68 2j4cA1 ARG 14 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.09 2j4cA1 ARG 14 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2j4cA1 GLY 15 H -0.04 0.50 0.22 -0.55 8.43 8.57 2j4cA1 GLY 15 HA2 -0.45 0.23 0.68 -0.51 4.01 3.96 2j4cA1 GLY 15 HA3 -1.22 -0.10 0.32 -0.51 4.01 2.50 2j4cA1 MET 16 H -0.41 0.23 0.30 -0.55 8.47 8.04 2j4cA1 MET 16 HA -0.11 0.04 0.64 -0.75 4.52 4.33 2j4cA1 MET 16 HB2 -0.09 -0.03 0.14 -0.04 2.15 2.14 2j4cA1 MET 16 HB3 -0.12 0.11 -0.11 -0.04 2.03 1.87 2j4cA1 MET 16 HG2 -0.19 0.24 0.21 -0.04 2.63 2.84 2j4cA1 MET 16 HG3 -0.11 -0.02 -0.16 -0.04 2.56 2.23 2j4cA1 MET 16 HE3 -0.07 -0.01 0.02 -0.04 2.10 2.00 2j4cA1 GLN 17 H -0.06 0.10 0.19 -0.55 8.47 8.15 2j4cA1 GLN 17 HA -0.04 0.22 0.88 -0.75 4.36 4.66 2j4cA1 GLN 17 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.12 2j4cA1 GLN 17 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2j4cA1 GLN 17 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.31 2j4cA1 GLN 17 HG3 -0.01 0.00 -0.00 -0.04 2.39 2.34 2j4cA1 GLN 17 HE21 0.03 0.02 -0.09 -0.04 6.97 6.89 2j4cA1 GLN 17 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2j4cA1 LEU 18 H -0.01 0.41 0.42 -0.55 8.37 8.64 2j4cA1 LEU 18 HA -0.03 0.14 0.86 -0.75 4.35 4.57 2j4cA1 LEU 18 HB2 -0.01 0.00 -0.02 -0.04 1.64 1.57 2j4cA1 LEU 18 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.52 2j4cA1 LEU 18 HG 0.00 0.12 -0.27 -0.04 1.64 1.45 2j4cA1 LEU 18 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 2j4cA1 LEU 18 HD23 -0.03 0.07 -0.10 -0.04 0.89 0.80 2j4cA1 THR 19 H -0.04 0.18 0.14 -0.55 8.28 8.02 2j4cA1 THR 19 HA -0.02 0.43 1.09 -0.75 4.39 5.13 2j4cA1 THR 19 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 2j4cA1 THR 19 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2j4cA1 VAL 20 H -0.06 0.61 0.01 -0.55 8.24 8.25 2j4cA1 VAL 20 HA -0.23 0.09 0.88 -0.75 4.13 4.11 2j4cA1 VAL 20 HB -0.28 0.10 -0.14 -0.04 2.12 1.75 2j4cA1 VAL 20 HG13 -1.06 0.00 -0.15 -0.04 0.97 -0.29 2j4cA1 VAL 20 HG23 -0.27 0.02 -0.45 -0.04 0.95 0.21 2j4cA1 PHE 21 H 0.12 0.10 0.05 -0.55 8.34 8.06 2j4cA1 PHE 21 HA 0.05 -0.03 0.32 -0.75 4.62 4.20 2j4cA1 PHE 21 HB2 0.05 0.17 -0.11 -0.04 3.15 3.22 2j4cA1 PHE 21 HB3 0.04 0.03 0.07 -0.04 3.06 3.16 2j4cA1 PHE 21 HD2 0.09 0.02 -0.02 -0.04 7.28 7.32 2j4cA1 PHE 21 HE2 0.15 -0.03 -0.06 -0.04 7.38 7.40 2j4cA1 PHE 21 HZ -0.11 0.01 -0.18 -0.04 7.32 6.99 2j4cA1 GLY 22 H 0.13 -0.01 -0.11 -0.55 8.43 7.89 2j4cA1 GLY 22 HA2 0.06 -0.05 0.27 -0.51 4.01 3.78 2j4cA1 GLY 22 HA3 0.08 0.01 0.35 -0.51 4.01 3.94 2j4cA1 GLY 23 H 0.04 0.10 -0.19 -0.55 8.43 7.83 2j4cA1 GLY 23 HA2 0.04 0.04 0.51 -0.51 4.01 4.09 2j4cA1 GLY 23 HA3 0.05 0.18 0.35 -0.51 4.01 4.08 2j4cA1 THR 24 H 0.03 0.29 0.24 -0.55 8.28 8.29 2j4cA1 THR 24 HA -0.00 0.35 1.21 -0.75 4.39 5.19 2j4cA1 THR 24 HB 0.02 -0.03 0.04 -0.04 4.32 4.32 2j4cA1 THR 24 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.07 2j4cA1 VAL 25 H 0.01 0.37 0.29 -0.55 8.24 8.36 2j4cA1 VAL 25 HA 0.07 0.16 0.70 -0.75 4.13 4.31 2j4cA1 VAL 25 HB 0.01 -0.14 -0.04 -0.04 2.12 1.90 2j4cA1 VAL 25 HG13 0.17 0.03 -0.20 -0.04 0.97 0.92 2j4cA1 VAL 25 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.65 2j4cA1 THR 26 H 0.13 0.60 0.11 -0.55 8.28 8.58 2j4cA1 THR 26 HA -0.02 0.13 0.91 -0.75 4.39 4.66 2j4cA1 THR 26 HB 0.27 0.03 0.04 -0.04 4.32 4.61 2j4cA1 THR 26 HG23 -0.21 -0.02 -0.10 -0.04 1.22 0.86 2j4cA1 ALA 27 H -0.21 0.58 0.37 -0.55 8.40 8.60 2j4cA1 ALA 27 HA -0.13 0.32 1.13 -0.75 4.34 4.91 2j4cA1 ALA 27 HB3 -0.17 -0.02 -0.06 -0.04 1.41 1.13 2j4cA1 PHE 28 H 0.05 0.66 0.22 -0.55 8.34 8.72 2j4cA1 PHE 28 HA -0.03 0.41 0.99 -0.75 4.62 5.24 2j4cA1 PHE 28 HB2 -0.05 -0.08 0.22 -0.04 3.15 3.20 2j4cA1 PHE 28 HB3 0.10 0.03 0.06 -0.04 3.06 3.22 2j4cA1 PHE 28 HD2 0.18 0.06 -0.22 -0.04 7.28 7.26 2j4cA1 PHE 28 HE2 0.21 0.03 -0.14 -0.04 7.38 7.43 2j4cA1 PHE 28 HZ 0.12 0.01 -0.17 -0.04 7.32 7.24 2j4cA1 LEU 29 H -0.22 0.30 -0.24 -0.55 8.37 7.66 2j4cA1 LEU 29 HA -0.38 -0.07 0.44 -0.75 4.35 3.58 2j4cA1 LEU 29 HB2 -0.30 -0.03 -0.44 -0.04 1.64 0.83 2j4cA1 LEU 29 HB3 -0.61 -0.07 -0.40 -0.04 1.64 0.53 2j4cA1 LEU 29 HG -0.41 0.08 -0.22 -0.04 1.64 1.06 2j4cA1 LEU 29 HD13 -0.59 0.01 -0.19 -0.04 0.93 0.12 2j4cA1 LEU 29 HD23 -0.81 -0.02 -0.17 -0.04 0.89 -0.15 2j4cA1 GLY 30 H -0.07 0.01 -0.06 -0.55 8.43 7.76 2j4cA1 GLY 30 HA2 0.09 -0.14 0.20 -0.51 4.01 3.66 2j4cA1 GLY 30 HA3 0.04 0.18 0.32 -0.51 4.01 4.04 2j4cA1 ILE 31 H -0.07 0.51 0.09 -0.55 8.25 8.24 2j4cA1 ILE 31 HA -0.30 0.08 0.46 -0.75 4.18 3.66 2j4cA1 ILE 31 HB -0.41 -0.03 0.03 -0.04 1.89 1.44 2j4cA1 ILE 31 HG12 0.12 -0.04 -0.07 -0.04 1.49 1.46 2j4cA1 ILE 31 HG13 -0.01 0.15 -0.02 -0.04 1.21 1.28 2j4cA1 ILE 31 HG23 -0.06 0.07 -0.10 -0.04 0.93 0.80 2j4cA1 ILE 31 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.74 2j4cA1 PRO 32 HA -0.80 0.12 0.69 -0.51 4.44 3.94 2j4cA1 PRO 32 HB2 -0.56 0.05 0.05 -0.04 2.28 1.79 2j4cA1 PRO 32 HB3 -0.66 -0.00 0.09 -0.04 2.02 1.41 2j4cA1 PRO 32 HG2 -0.54 0.02 -0.00 -0.04 2.03 1.47 2j4cA1 PRO 32 HG3 -1.78 0.02 0.05 -0.04 2.03 0.27 2j4cA1 PRO 32 HD2 -1.09 0.05 0.19 -0.04 3.68 2.78 2j4cA1 PRO 32 HD3 -1.87 0.19 0.21 -0.04 3.65 2.14 2j4cA1 TYR 33 H -0.63 0.39 0.28 -0.55 8.29 7.78 2j4cA1 TYR 33 HA -0.09 0.16 0.76 -0.75 4.56 4.63 2j4cA1 TYR 33 HB2 -0.19 -0.01 0.02 -0.04 3.06 2.84 2j4cA1 TYR 33 HB3 -0.60 0.02 -0.30 -0.04 2.98 2.07 2j4cA1 TYR 33 HD2 -0.12 -0.03 -0.45 -0.04 7.15 6.51 2j4cA1 TYR 33 HE2 -0.00 0.06 -0.12 -0.04 6.85 6.75 2j4cA1 ALA 34 H -0.49 0.19 0.21 -0.55 8.40 7.77 2j4cA1 ALA 34 HA -0.05 0.14 0.41 -0.75 4.34 4.09 2j4cA1 ALA 34 HB3 -0.23 0.02 -0.07 -0.04 1.41 1.09 2j4cA1 GLN 35 H -0.06 0.56 0.11 -0.55 8.47 8.54 2j4cA1 GLN 35 HA -0.06 0.06 0.62 -0.75 4.36 4.23 2j4cA1 GLN 35 HB2 -0.01 0.36 0.08 -0.04 2.15 2.53 2j4cA1 GLN 35 HB3 -0.03 -0.08 0.08 -0.04 2.02 1.95 2j4cA1 GLN 35 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 2j4cA1 GLN 35 HG3 0.01 -0.07 0.09 -0.04 2.39 2.38 2j4cA1 GLN 35 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 2j4cA1 GLN 35 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 2j4cA1 PRO 36 HA -0.08 0.03 0.42 -0.51 4.44 4.30 2j4cA1 PRO 36 HB2 -0.01 -0.04 0.13 -0.04 2.28 2.32 2j4cA1 PRO 36 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 2j4cA1 PRO 36 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 2j4cA1 PRO 36 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 2j4cA1 PRO 36 HD2 -0.02 0.04 0.24 -0.04 3.68 3.91 2j4cA1 PRO 36 HD3 -0.08 0.28 0.33 -0.04 3.65 4.13 2j4cA1 PRO 37 HA -0.05 0.16 0.45 -0.51 4.44 4.49 2j4cA1 PRO 37 HB2 -0.08 -0.07 0.23 -0.04 2.28 2.32 2j4cA1 PRO 37 HB3 -0.05 0.18 0.12 -0.04 2.02 2.22 2j4cA1 PRO 37 HG2 -0.06 -0.01 0.13 -0.04 2.03 2.05 2j4cA1 PRO 37 HG3 -0.08 0.04 0.11 -0.04 2.03 2.06 2j4cA1 PRO 37 HD2 -0.05 0.31 0.08 -0.04 3.68 3.98 2j4cA1 PRO 37 HD3 -0.08 -0.09 0.26 -0.04 3.65 3.69 2j4cA1 LEU 38 H -0.03 0.58 -0.23 -0.55 8.37 8.13 2j4cA1 LEU 38 HA -0.06 0.21 0.79 -0.75 4.35 4.53 2j4cA1 LEU 38 HB2 -0.02 0.02 -0.08 -0.04 1.64 1.51 2j4cA1 LEU 38 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 2j4cA1 LEU 38 HG -0.02 -0.06 -0.46 -0.04 1.64 1.06 2j4cA1 LEU 38 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2j4cA1 LEU 38 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.63 2j4cA1 GLY 39 H -0.04 0.16 0.16 -0.55 8.43 8.16 2j4cA1 GLY 39 HA2 -0.02 0.16 0.41 -0.51 4.01 4.05 2j4cA1 GLY 39 HA3 -0.01 -0.03 0.46 -0.51 4.01 3.91 2j4cA1 ARG 40 H -0.00 0.11 0.28 -0.55 8.46 8.30 2j4cA1 ARG 40 HA 0.02 0.11 0.54 -0.75 4.34 4.26 2j4cA1 ARG 40 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2j4cA1 ARG 40 HB3 0.01 -0.04 0.13 -0.04 1.80 1.86 2j4cA1 ARG 40 HG2 0.00 -0.06 0.14 -0.04 1.67 1.72 2j4cA1 ARG 40 HG3 0.00 0.08 0.04 -0.04 1.67 1.75 2j4cA1 ARG 40 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 2j4cA1 ARG 40 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2j4cA1 LEU 41 H -0.01 0.45 -0.22 -0.55 8.37 8.04 2j4cA1 LEU 41 HA -0.00 0.11 0.49 -0.75 4.35 4.20 2j4cA1 LEU 41 HB2 -0.03 0.03 -0.06 -0.04 1.64 1.54 2j4cA1 LEU 41 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 2j4cA1 LEU 41 HG -0.01 -0.06 0.04 -0.04 1.64 1.58 2j4cA1 LEU 41 HD13 -0.01 0.03 0.01 -0.04 0.93 0.91 2j4cA1 LEU 41 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 2j4cA1 ARG 42 H -0.06 0.18 -0.70 -0.55 8.46 7.33 2j4cA1 ARG 42 HA -0.20 0.16 0.46 -0.75 4.34 4.01 2j4cA1 ARG 42 HB2 -0.21 -0.11 0.10 -0.04 1.90 1.63 2j4cA1 ARG 42 HB3 -0.16 0.12 0.06 -0.04 1.80 1.78 2j4cA1 ARG 42 HG2 -1.76 0.05 -0.37 -0.04 1.67 -0.45 2j4cA1 ARG 42 HG3 -0.75 -0.06 0.05 -0.04 1.67 0.87 2j4cA1 ARG 42 HD2 -0.28 0.04 -0.09 -0.04 3.22 2.84 2j4cA1 ARG 42 HD3 -0.84 -0.07 -0.12 -0.04 3.22 2.15 2j4cA1 PHE 43 H -0.22 0.15 0.22 -0.55 8.34 7.94 2j4cA1 PHE 43 HA -0.03 -0.03 0.34 -0.75 4.62 4.14 2j4cA1 PHE 43 HB2 -0.02 0.44 0.32 -0.04 3.15 3.85 2j4cA1 PHE 43 HB3 -0.01 -0.13 0.23 -0.04 3.06 3.11 2j4cA1 PHE 43 HD2 -0.03 0.09 -0.10 -0.04 7.28 7.20 2j4cA1 PHE 43 HE2 -0.07 -0.06 -0.36 -0.04 7.38 6.85 2j4cA1 PHE 43 HZ -0.06 -0.04 -0.15 -0.04 7.32 7.03 2j4cA1 LYS 44 H 0.03 0.48 -0.63 -0.55 8.42 7.74 2j4cA1 LYS 44 HA 0.04 0.16 0.80 -0.75 4.32 4.56 2j4cA1 LYS 44 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 2j4cA1 LYS 44 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 2j4cA1 LYS 44 HG2 0.03 0.15 0.02 -0.04 1.46 1.62 2j4cA1 LYS 44 HG3 0.05 0.17 -0.08 -0.04 1.46 1.57 2j4cA1 LYS 44 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2j4cA1 LYS 44 HD3 0.00 -0.09 -0.03 -0.04 1.68 1.51 2j4cA1 LYS 44 HE2 0.01 -0.14 -0.05 -0.04 2.99 2.77 2j4cA1 LYS 44 HE3 0.02 -0.09 -0.11 -0.04 2.99 2.76 2j4cA1 LYS 45 H -0.04 0.07 0.13 -0.55 8.42 8.02 2j4cA1 LYS 45 HA -0.02 -0.00 0.35 -0.75 4.32 3.89 2j4cA1 LYS 45 HB2 -0.15 -0.03 -0.00 -0.04 1.87 1.65 2j4cA1 LYS 45 HB3 -0.27 0.04 0.05 -0.04 1.79 1.57 2j4cA1 LYS 45 HG2 -0.15 0.02 0.06 -0.04 1.46 1.35 2j4cA1 LYS 45 HG3 -0.19 -0.01 0.07 -0.04 1.46 1.29 2j4cA1 LYS 45 HD2 -1.78 0.00 0.00 -0.04 1.69 -0.13 2j4cA1 LYS 45 HD3 -0.71 -0.06 -0.03 -0.04 1.68 0.85 2j4cA1 LYS 45 HE2 -0.34 -0.02 -0.02 -0.04 2.99 2.56 2j4cA1 LYS 45 HE3 -0.44 0.06 -0.02 -0.04 2.99 2.55 2j4cA1 PRO 46 HA -0.01 0.09 0.51 -0.51 4.44 4.52 2j4cA1 PRO 46 HB2 0.05 0.05 -0.01 -0.04 2.28 2.32 2j4cA1 PRO 46 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 2j4cA1 PRO 46 HG2 0.12 0.01 0.02 -0.04 2.03 2.14 2j4cA1 PRO 46 HG3 0.18 0.03 -0.26 -0.04 2.03 1.94 2j4cA1 PRO 46 HD2 0.09 -0.02 0.15 -0.04 3.68 3.85 2j4cA1 PRO 46 HD3 0.09 0.15 0.14 -0.04 3.65 3.99 2j4cA1 GLN 47 H -0.02 0.15 0.22 -0.55 8.47 8.28 2j4cA1 GLN 47 HA -0.00 0.07 0.65 -0.75 4.36 4.32 2j4cA1 GLN 47 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 2j4cA1 GLN 47 HB3 0.00 -0.05 0.09 -0.04 2.02 2.02 2j4cA1 GLN 47 HG2 -0.02 0.12 0.06 -0.04 2.40 2.52 2j4cA1 GLN 47 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.30 2j4cA1 GLN 47 HE21 -0.03 -0.10 -0.09 -0.04 6.97 6.70 2j4cA1 GLN 47 HE22 -0.02 0.16 -0.09 -0.04 7.69 7.69 2j4cA1 SER 48 H 0.02 0.05 0.13 -0.55 8.46 8.12 2j4cA1 SER 48 HA 0.06 0.10 0.34 -0.75 4.49 4.24 2j4cA1 SER 48 HB2 0.05 0.03 0.11 -0.04 3.95 4.09 2j4cA1 SER 48 HB3 0.04 -0.00 0.13 -0.04 3.93 4.05 2j4cA1 LEU 49 H 0.08 0.13 0.08 -0.55 8.37 8.11 2j4cA1 LEU 49 HA 0.05 0.15 0.69 -0.75 4.35 4.48 2j4cA1 LEU 49 HB2 0.07 0.01 -0.31 -0.04 1.64 1.38 2j4cA1 LEU 49 HB3 0.13 -0.01 -0.14 -0.04 1.64 1.59 2j4cA1 LEU 49 HG 0.25 0.13 -0.28 -0.04 1.64 1.70 2j4cA1 LEU 49 HD13 0.04 -0.05 -0.14 -0.04 0.93 0.73 2j4cA1 LEU 49 HD23 0.14 -0.03 -0.32 -0.04 0.89 0.65 2j4cA1 THR 50 H 0.10 0.15 0.07 -0.55 8.28 8.05 2j4cA1 THR 50 HA 0.07 0.05 0.64 -0.75 4.39 4.40 2j4cA1 THR 50 HB 0.12 -0.02 0.15 -0.04 4.32 4.53 2j4cA1 THR 50 HG23 0.09 0.07 -0.06 -0.04 1.22 1.29 2j4cA1 LYS 51 H 0.05 0.06 0.15 -0.55 8.42 8.13 2j4cA1 LYS 51 HA -0.03 0.10 0.41 -0.75 4.32 4.04 2j4cA1 LYS 51 HB2 -0.12 0.06 0.09 -0.04 1.87 1.85 2j4cA1 LYS 51 HB3 -0.04 -0.01 0.18 -0.04 1.79 1.88 2j4cA1 LYS 51 HG2 0.02 -0.09 0.01 -0.04 1.46 1.36 2j4cA1 LYS 51 HG3 0.02 0.01 -0.39 -0.04 1.46 1.06 2j4cA1 LYS 51 HD2 -0.06 0.05 -0.09 -0.04 1.69 1.55 2j4cA1 LYS 51 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.61 2j4cA1 LYS 51 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2j4cA1 LYS 51 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 2j4cA1 TRP 52 H -0.29 0.91 0.44 -0.55 7.97 8.48 2j4cA1 TRP 52 HA 0.08 0.10 0.94 -0.75 4.62 4.98 2j4cA1 TRP 52 HB2 0.17 -0.05 0.17 -0.04 3.23 3.48 2j4cA1 TRP 52 HB3 0.14 0.08 -0.05 -0.04 3.23 3.37 2j4cA1 TRP 52 HD1 0.18 0.16 -0.48 -0.04 7.22 7.04 2j4cA1 TRP 52 HE1 0.29 0.10 -0.02 -0.04 10.20 10.53 2j4cA1 TRP 52 HE3 0.04 0.07 -0.07 -0.04 7.59 7.58 2j4cA1 TRP 52 HZ2 0.11 0.05 -0.25 -0.04 7.44 7.31 2j4cA1 TRP 52 HZ3 -0.12 0.01 -0.15 -0.04 7.13 6.84 2j4cA1 TRP 52 HH2 -0.15 0.03 -0.12 -0.04 7.19 6.91 2j4cA1 SER 53 H 0.37 0.18 0.21 -0.55 8.46 8.67 2j4cA1 SER 53 HA 0.15 0.14 0.91 -0.75 4.49 4.93 2j4cA1 SER 53 HB2 0.10 0.04 -0.04 -0.04 3.95 4.00 2j4cA1 SER 53 HB3 0.14 0.01 0.03 -0.04 3.93 4.07 2j4cA1 ASP 54 H 0.16 0.06 0.09 -0.55 8.40 8.16 2j4cA1 ASP 54 HA 0.13 -0.08 0.41 -0.75 4.63 4.34 2j4cA1 ASP 54 HB2 0.12 -0.09 -0.31 -0.04 2.71 2.39 2j4cA1 ASP 54 HB3 0.12 0.15 0.23 -0.04 2.70 3.16 2j4cA1 ILE 55 H 0.16 0.02 0.05 -0.55 8.25 7.93 2j4cA1 ILE 55 HA 0.34 -0.02 0.15 -0.75 4.18 3.90 2j4cA1 ILE 55 HB 0.11 -0.01 0.03 -0.04 1.89 1.97 2j4cA1 ILE 55 HG12 0.14 0.02 -0.06 -0.04 1.49 1.54 2j4cA1 ILE 55 HG13 0.12 -0.12 0.09 -0.04 1.21 1.26 2j4cA1 ILE 55 HG23 0.17 0.01 -0.37 -0.04 0.93 0.69 2j4cA1 ILE 55 HD13 0.07 0.01 -0.03 -0.04 0.88 0.89 2j4cA1 TRP 56 H 0.73 0.57 0.16 -0.55 7.97 8.88 2j4cA1 TRP 56 HA -0.07 0.06 0.59 -0.75 4.62 4.44 2j4cA1 TRP 56 HB2 -0.69 0.04 0.12 -0.04 3.23 2.66 2j4cA1 TRP 56 HB3 0.31 0.08 0.24 -0.04 3.23 3.82 2j4cA1 TRP 56 HD1 0.05 -0.19 -0.76 -0.04 7.22 6.28 2j4cA1 TRP 56 HE1 -0.05 0.14 -0.30 -0.04 10.20 9.95 2j4cA1 TRP 56 HE3 -1.30 0.03 0.02 -0.04 7.59 6.29 2j4cA1 TRP 56 HZ2 -0.00 0.05 0.02 -0.04 7.44 7.47 2j4cA1 TRP 56 HZ3 -0.36 -0.03 0.02 -0.04 7.13 6.72 2j4cA1 TRP 56 HH2 0.02 -0.06 0.01 -0.04 7.19 7.13 2j4cA1 ASN 57 H -0.63 0.15 0.19 -0.55 8.53 7.69 2j4cA1 ASN 57 HA 0.10 0.15 0.79 -0.75 4.76 5.04 2j4cA1 ASN 57 HB2 -0.29 -0.03 0.24 -0.04 2.88 2.76 2j4cA1 ASN 57 HB3 -0.11 -0.03 0.11 -0.04 2.79 2.72 2j4cA1 ASN 57 HD21 -0.06 -0.03 0.00 -0.04 7.03 6.90 2j4cA1 ASN 57 HD22 -0.10 -0.04 0.03 -0.04 7.74 7.59 2j4cA1 ALA 58 H 0.35 0.35 0.17 -0.55 8.40 8.72 2j4cA1 ALA 58 HA 0.28 0.17 0.71 -0.75 4.34 4.75 2j4cA1 ALA 58 HB3 0.29 0.01 -0.19 -0.04 1.41 1.49 2j4cA1 THR 59 H -0.01 0.31 -0.16 -0.55 8.28 7.87 2j4cA1 THR 59 HA -0.11 0.20 0.90 -0.75 4.39 4.63 2j4cA1 THR 59 HB -0.08 -0.07 0.15 -0.04 4.32 4.28 2j4cA1 THR 59 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 2j4cA1 LYS 60 H -0.07 0.41 -0.09 -0.55 8.42 8.11 2j4cA1 LYS 60 HA -0.17 0.01 0.42 -0.75 4.32 3.83 2j4cA1 LYS 60 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 2j4cA1 LYS 60 HB3 -0.06 0.09 -0.18 -0.04 1.79 1.60 2j4cA1 LYS 60 HG2 -0.07 -0.05 -0.10 -0.04 1.46 1.20 2j4cA1 LYS 60 HG3 -0.05 0.15 -0.29 -0.04 1.46 1.22 2j4cA1 LYS 60 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 2j4cA1 LYS 60 HD3 -0.06 -0.04 -0.06 -0.04 1.68 1.48 2j4cA1 LYS 60 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 2j4cA1 LYS 60 HE3 -0.07 0.08 -0.07 -0.04 2.99 2.89 2j4cA1 TYR 61 H -0.07 0.09 0.05 -0.55 8.29 7.80 2j4cA1 TYR 61 HA -0.03 -0.10 0.27 -0.75 4.56 3.94 2j4cA1 TYR 61 HB2 -0.01 0.03 0.06 -0.04 3.06 3.10 2j4cA1 TYR 61 HB3 0.00 0.06 -0.05 -0.04 2.98 2.95 2j4cA1 TYR 61 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 2j4cA1 TYR 61 HE2 0.15 0.01 -0.09 -0.04 6.85 6.88 2j4cA1 ALA 62 H 0.08 -0.04 0.03 -0.55 8.40 7.93 2j4cA1 ALA 62 HA -0.17 0.15 0.50 -0.75 4.34 4.07 2j4cA1 ALA 62 HB3 -0.53 0.01 0.06 -0.04 1.41 0.91 2j4cA1 ASN 63 H -0.22 0.11 0.10 -0.55 8.53 7.98 2j4cA1 ASN 63 HA -0.03 -0.02 0.46 -0.75 4.76 4.42 2j4cA1 ASN 63 HB2 0.01 0.24 0.11 -0.04 2.88 3.20 2j4cA1 ASN 63 HB3 -0.01 0.23 0.06 -0.04 2.79 3.03 2j4cA1 ASN 63 HD21 -0.03 -0.10 0.01 -0.04 7.03 6.87 2j4cA1 ASN 63 HD22 0.02 0.33 0.09 -0.04 7.74 8.13 2j4cA1 SER 64 H -0.01 0.40 0.02 -0.55 8.46 8.32 2j4cA1 SER 64 HA 0.03 -0.00 0.59 -0.75 4.49 4.35 2j4cA1 SER 64 HB2 -0.03 0.11 -0.04 -0.04 3.95 3.95 2j4cA1 SER 64 HB3 -0.05 0.02 0.14 -0.04 3.93 4.00 2j4cA1 CYS 65 H 0.00 0.10 0.08 -0.55 8.50 8.13 2j4cA1 CYS 65 HA 0.02 0.42 0.53 -0.75 4.58 4.80 2j4cA1 CYS 65 HB2 0.01 0.05 0.02 -0.04 2.97 3.02 2j4cA1 CYS 65 HB3 0.01 -0.02 0.03 -0.04 2.97 2.95 2j4cA1 GLN 67 HA 0.04 -0.12 0.28 -0.75 4.36 3.80 2j4cA1 GLN 67 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 2j4cA1 GLN 67 HB3 0.02 -0.05 -0.25 -0.04 2.02 1.70 2j4cA1 GLN 67 HG2 -0.00 0.39 1.14 -0.04 2.40 3.88 2j4cA1 GLN 67 HG3 -0.00 -0.06 0.22 -0.04 2.39 2.51 2j4cA1 GLN 67 HE21 -0.10 0.10 0.03 -0.04 6.97 6.95 2j4cA1 GLN 67 HE22 -0.04 0.24 0.09 -0.04 7.69 7.93 2j4cA1 ASN 68 H 0.04 0.05 0.15 -0.55 8.53 8.22 2j4cA1 ASN 68 HA 0.03 0.08 0.55 -0.75 4.76 4.67 2j4cA1 ASN 68 HB2 0.03 -0.04 0.08 -0.04 2.88 2.91 2j4cA1 ASN 68 HB3 0.03 -0.03 0.13 -0.04 2.79 2.87 2j4cA1 ASN 68 HD21 0.06 0.47 0.25 -0.04 7.03 7.77 2j4cA1 ASN 68 HD22 0.04 -0.10 0.09 -0.04 7.74 7.72 2j4cA1 ILE 69 H 0.03 0.14 0.15 -0.55 8.25 8.02 2j4cA1 ILE 69 HA 0.03 0.19 0.95 -0.75 4.18 4.61 2j4cA1 ILE 69 HB 0.02 -0.03 -0.01 -0.04 1.89 1.84 2j4cA1 ILE 69 HG12 0.02 0.05 -0.08 -0.04 1.49 1.43 2j4cA1 ILE 69 HG13 0.02 0.10 -0.55 -0.04 1.21 0.74 2j4cA1 ILE 69 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 2j4cA1 ILE 69 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2j4cA1 ASP 70 H 0.07 0.18 0.09 -0.55 8.40 8.19 2j4cA1 ASP 70 HA 0.10 0.05 0.49 -0.75 4.63 4.52 2j4cA1 ASP 70 HB2 0.13 0.07 0.09 -0.04 2.71 2.96 2j4cA1 ASP 70 HB3 0.17 0.02 0.13 -0.04 2.70 2.98 2j4cA1 GLN 71 H 0.04 0.25 0.24 -0.55 8.47 8.45 2j4cA1 GLN 71 HA 0.03 0.16 0.74 -0.75 4.36 4.53 2j4cA1 GLN 71 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 2j4cA1 GLN 71 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 2j4cA1 GLN 71 HG2 0.02 -0.02 -0.10 -0.04 2.40 2.27 2j4cA1 GLN 71 HG3 0.03 0.20 -0.16 -0.04 2.39 2.42 2j4cA1 GLN 71 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2j4cA1 GLN 71 HE22 0.03 0.07 0.06 -0.04 7.69 7.80 2j4cA1 SER 72 H -0.03 0.03 -0.15 -0.55 8.46 7.76 2j4cA1 SER 72 HA -0.29 0.14 0.45 -0.75 4.49 4.03 2j4cA1 SER 72 HB2 -0.56 -0.05 0.03 -0.04 3.95 3.32 2j4cA1 SER 72 HB3 -1.26 0.06 0.03 -0.04 3.93 2.72 2j4cA1 PHE 73 H 0.01 0.06 -0.36 -0.55 8.34 7.50 2j4cA1 PHE 73 HA 0.02 0.30 0.88 -0.75 4.62 5.07 2j4cA1 PHE 73 HB2 0.23 -0.12 0.12 -0.04 3.15 3.34 2j4cA1 PHE 73 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 2j4cA1 PHE 73 HD2 0.15 0.01 -0.05 -0.04 7.28 7.35 2j4cA1 PHE 73 HE2 -0.08 0.01 -0.04 -0.04 7.38 7.23 2j4cA1 PHE 73 HZ -0.19 0.14 -0.05 -0.04 7.32 7.18 2j4cA1 PRO 74 HA 0.08 0.03 0.45 -0.51 4.44 4.48 2j4cA1 PRO 74 HB2 0.04 0.01 0.04 -0.04 2.28 2.34 2j4cA1 PRO 74 HB3 0.03 0.03 0.07 -0.04 2.02 2.12 2j4cA1 PRO 74 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 2j4cA1 PRO 74 HG3 0.02 0.04 0.00 -0.04 2.03 2.06 2j4cA1 PRO 74 HD2 0.04 0.09 0.06 -0.04 3.68 3.83 2j4cA1 PRO 74 HD3 -0.01 0.28 -0.55 -0.04 3.65 3.32 2j4cA1 GLY 75 H 0.06 0.17 0.17 -0.55 8.43 8.28 2j4cA1 GLY 75 HA2 0.03 0.01 0.32 -0.51 4.01 3.87 2j4cA1 GLY 75 HA3 0.05 0.12 0.42 -0.51 4.01 4.08 2j4cA1 PHE 76 H 0.20 0.42 -0.68 -0.55 8.34 7.73 2j4cA1 PHE 76 HA -0.10 0.11 0.70 -0.75 4.62 4.57 2j4cA1 PHE 76 HB2 -0.07 0.09 -0.04 -0.04 3.15 3.09 2j4cA1 PHE 76 HB3 -0.04 0.09 0.12 -0.04 3.06 3.20 2j4cA1 PHE 76 HD2 -0.47 0.04 0.02 -0.04 7.28 6.83 2j4cA1 PHE 76 HE2 -1.82 0.11 -0.02 -0.04 7.38 5.60 2j4cA1 PHE 76 HZ -0.88 0.17 -0.37 -0.04 7.32 6.20 2j4cA1 HIS 77 H -0.24 0.24 0.18 -0.55 8.41 8.04 2j4cA1 HIS 77 HA -0.29 0.10 0.40 -0.75 4.63 4.09 2j4cA1 HIS 77 HB2 -0.24 0.09 0.11 -0.04 3.26 3.18 2j4cA1 HIS 77 HB3 -0.44 -0.01 0.12 -0.04 3.20 2.83 2j4cA1 HIS 77 HD2 -0.20 0.03 -0.03 -0.04 6.97 6.72 2j4cA1 HIS 77 HE1 -0.18 0.00 -0.06 -0.04 7.75 7.46 2j4cA1 GLY 78 H -2.00 0.13 -0.08 -0.55 8.43 5.93 2j4cA1 GLY 78 HA2 -0.59 0.05 0.30 -0.51 4.01 3.26 2j4cA1 GLY 78 HA3 -2.23 0.04 0.19 -0.51 4.01 1.50 2j4cA1 SER 79 H -0.46 0.11 -0.48 -0.55 8.46 7.09 2j4cA1 SER 79 HA 0.74 0.23 1.01 -0.75 4.49 5.71 2j4cA1 SER 79 HB2 0.56 -0.01 -0.01 -0.04 3.95 4.45 2j4cA1 SER 79 HB3 0.92 -0.01 -0.06 -0.04 3.93 4.75 2j4cA1 GLU 80 H -0.09 0.48 0.10 -0.55 8.60 8.54 2j4cA1 GLU 80 HA 0.03 0.03 0.43 -0.75 4.29 4.03 2j4cA1 GLU 80 HB2 -0.08 0.06 0.06 -0.04 2.09 2.09 2j4cA1 GLU 80 HB3 -0.04 0.02 0.07 -0.04 1.99 2.00 2j4cA1 GLU 80 HG2 0.05 0.04 0.05 -0.04 2.34 2.44 2j4cA1 GLU 80 HG3 0.07 0.11 0.11 -0.04 2.34 2.60 2j4cA1 MET 81 H -0.49 0.47 -0.46 -0.55 8.47 7.45 2j4cA1 MET 81 HA -0.41 0.05 0.32 -0.75 4.52 3.72 2j4cA1 MET 81 HB2 -0.80 -0.11 0.05 -0.04 2.15 1.26 2j4cA1 MET 81 HB3 -1.36 0.01 0.02 -0.04 2.03 0.66 2j4cA1 MET 81 HG2 -0.73 0.20 -0.21 -0.04 2.63 1.85 2j4cA1 MET 81 HG3 -2.20 -0.02 -0.35 -0.04 2.56 -0.05 2j4cA1 MET 81 HE3 -1.38 -0.03 -0.09 -0.04 2.10 0.56 2j4cA1 TRP 82 H -0.11 0.39 -0.55 -0.55 7.97 7.15 2j4cA1 TRP 82 HA -0.16 0.05 0.72 -0.75 4.62 4.47 2j4cA1 TRP 82 HB2 -0.02 0.10 0.06 -0.04 3.23 3.33 2j4cA1 TRP 82 HB3 -0.06 -0.09 0.05 -0.04 3.23 3.08 2j4cA1 TRP 82 HD1 0.13 0.05 0.19 -0.04 7.22 7.55 2j4cA1 TRP 82 HE1 0.34 0.11 0.07 -0.04 10.20 10.67 2j4cA1 TRP 82 HE3 -0.14 0.01 0.01 -0.04 7.59 7.43 2j4cA1 TRP 82 HZ2 -1.40 -0.03 -0.10 -0.04 7.44 5.87 2j4cA1 TRP 82 HZ3 -0.13 -0.05 -0.02 -0.04 7.13 6.88 2j4cA1 TRP 82 HH2 -0.46 0.07 0.01 -0.04 7.19 6.78 2j4cA1 ASN 83 H 0.02 0.14 -0.07 -0.55 8.53 8.08 2j4cA1 ASN 83 HA 0.04 0.00 0.47 -0.75 4.76 4.52 2j4cA1 ASN 83 HB2 -0.01 0.14 0.18 -0.04 2.88 3.15 2j4cA1 ASN 83 HB3 0.00 0.07 0.05 -0.04 2.79 2.87 2j4cA1 ASN 83 HD21 0.10 0.15 0.03 -0.04 7.03 7.26 2j4cA1 ASN 83 HD22 0.04 -0.04 0.10 -0.04 7.74 7.79 2j4cA1 PRO 84 HA -0.08 -0.06 0.31 -0.51 4.44 4.10 2j4cA1 PRO 84 HB2 -0.04 0.07 -0.00 -0.04 2.28 2.26 2j4cA1 PRO 84 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 2j4cA1 PRO 84 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 2j4cA1 PRO 84 HG3 -0.02 0.17 0.06 -0.04 2.03 2.20 2j4cA1 PRO 84 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 2j4cA1 PRO 84 HD3 -0.02 0.11 0.21 -0.04 3.65 3.91 2j4cA1 ASN 85 H -0.10 0.05 -0.01 -0.55 8.53 7.92 2j4cA1 ASN 85 HA -0.06 0.22 0.84 -0.75 4.76 5.01 2j4cA1 ASN 85 HB2 -0.09 -0.02 0.15 -0.04 2.88 2.88 2j4cA1 ASN 85 HB3 -0.11 0.09 -0.09 -0.04 2.79 2.64 2j4cA1 ASN 85 HD21 -0.30 0.36 -0.05 -0.04 7.03 7.01 2j4cA1 ASN 85 HD22 -0.12 -0.05 0.02 -0.04 7.74 7.54 2j4cA1 THR 86 H -0.05 0.32 -0.11 -0.55 8.28 7.89 2j4cA1 THR 86 HA -0.02 0.10 0.37 -0.75 4.39 4.08 2j4cA1 THR 86 HB -0.01 0.07 0.03 -0.04 4.32 4.37 2j4cA1 THR 86 HG23 -0.02 -0.02 -0.28 -0.04 1.22 0.86 2j4cA1 ASP 87 H -0.02 0.14 0.05 -0.55 8.40 8.02 2j4cA1 ASP 87 HA -0.02 0.02 0.37 -0.75 4.63 4.25 2j4cA1 ASP 87 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.69 2j4cA1 ASP 87 HB3 -0.02 0.12 -0.06 -0.04 2.70 2.69 2j4cA1 LEU 88 H -0.01 0.08 0.16 -0.55 8.37 8.05 2j4cA1 LEU 88 HA -0.01 0.18 0.50 -0.75 4.35 4.27 2j4cA1 LEU 88 HB2 -0.01 -0.11 0.01 -0.04 1.64 1.49 2j4cA1 LEU 88 HB3 -0.00 0.14 -0.24 -0.04 1.64 1.50 2j4cA1 LEU 88 HG -0.01 -0.12 0.04 -0.04 1.64 1.51 2j4cA1 LEU 88 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.85 2j4cA1 LEU 88 HD23 -0.02 0.05 -0.11 -0.04 0.89 0.77 2j4cA1 SER 89 H 0.00 0.75 0.24 -0.55 8.46 8.91 2j4cA1 SER 89 HA -0.00 0.06 0.61 -0.75 4.49 4.40 2j4cA1 SER 89 HB2 -0.00 0.06 -0.29 -0.04 3.95 3.68 2j4cA1 SER 89 HB3 0.02 0.26 -0.10 -0.04 3.93 4.06 2j4cA1 GLU 90 H -0.01 0.14 0.10 -0.55 8.60 8.29 2j4cA1 GLU 90 HA -0.03 0.11 0.52 -0.75 4.29 4.14 2j4cA1 GLU 90 HB2 -0.03 -0.06 0.05 -0.04 2.09 2.02 2j4cA1 GLU 90 HB3 -0.06 0.11 -0.05 -0.04 1.99 1.96 2j4cA1 GLU 90 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 2j4cA1 GLU 90 HG3 -0.04 -0.06 0.05 -0.04 2.34 2.25 2j4cA1 ASP 91 H 0.02 0.02 -0.29 -0.55 8.40 7.61 2j4cA1 ASP 91 HA 0.04 0.07 0.57 -0.75 4.63 4.55 2j4cA1 ASP 91 HB2 0.05 -0.04 0.07 -0.04 2.71 2.75 2j4cA1 ASP 91 HB3 0.09 0.01 0.16 -0.04 2.70 2.91 2j4cA1 CYS 92 H 0.04 0.15 0.00 -0.55 8.50 8.14 2j4cA1 CYS 92 HA 0.27 0.20 0.56 -0.75 4.58 4.86 2j4cA1 CYS 92 HB2 0.10 -0.08 -0.39 -0.04 2.97 2.56 2j4cA1 CYS 92 HB3 0.06 0.32 -0.72 -0.04 2.97 2.59 2j4cA1 LEU 93 H -0.11 0.01 0.01 -0.55 8.37 7.73 2j4cA1 LEU 93 HA -0.17 0.27 0.56 -0.75 4.35 4.26 2j4cA1 LEU 93 HB2 -0.49 0.01 0.08 -0.04 1.64 1.20 2j4cA1 LEU 93 HB3 -0.90 0.03 0.05 -0.04 1.64 0.78 2j4cA1 LEU 93 HG -0.13 -0.06 0.06 -0.04 1.64 1.47 2j4cA1 LEU 93 HD13 -0.14 0.05 -0.03 -0.04 0.93 0.77 2j4cA1 LEU 93 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.72 2j4cA1 TYR 94 H 0.18 0.55 0.13 -0.55 8.29 8.61 2j4cA1 TYR 94 HA -0.09 0.18 0.85 -0.75 4.56 4.75 2j4cA1 TYR 94 HB2 0.04 -0.07 -0.11 -0.04 3.06 2.87 2j4cA1 TYR 94 HB3 -0.02 0.01 -0.28 -0.04 2.98 2.65 2j4cA1 TYR 94 HD2 -0.05 0.16 -0.55 -0.04 7.15 6.66 2j4cA1 TYR 94 HE2 0.06 -0.02 -0.27 -0.04 6.85 6.59 2j4cA1 LEU 95 H -0.01 1.07 0.29 -0.55 8.37 9.17 2j4cA1 LEU 95 HA 0.06 0.05 0.93 -0.75 4.35 4.63 2j4cA1 LEU 95 HB2 -0.23 0.20 0.18 -0.04 1.64 1.75 2j4cA1 LEU 95 HB3 -0.22 -0.09 -0.05 -0.04 1.64 1.24 2j4cA1 LEU 95 HG -0.53 0.08 -0.15 -0.04 1.64 1.00 2j4cA1 LEU 95 HD13 -1.01 -0.02 -0.35 -0.04 0.93 -0.49 2j4cA1 LEU 95 HD23 -1.01 -0.01 -0.12 -0.04 0.89 -0.29 2j4cA1 ASN 96 H -0.03 0.55 0.37 -0.55 8.53 8.87 2j4cA1 ASN 96 HA -0.25 0.34 1.04 -0.75 4.76 5.14 2j4cA1 ASN 96 HB2 -0.49 -0.02 -0.03 -0.04 2.88 2.30 2j4cA1 ASN 96 HB3 -0.81 0.00 -0.03 -0.04 2.79 1.91 2j4cA1 ASN 96 HD21 0.31 -0.06 -0.26 -0.04 7.03 6.98 2j4cA1 ASN 96 HD22 0.26 0.01 -0.07 -0.04 7.74 7.90 2j4cA1 VAL 97 H -0.34 0.29 0.11 -0.55 8.24 7.74 2j4cA1 VAL 97 HA -0.00 0.37 0.96 -0.75 4.13 4.70 2j4cA1 VAL 97 HB -0.25 -0.07 0.04 -0.04 2.12 1.80 2j4cA1 VAL 97 HG13 -0.27 0.01 -0.19 -0.04 0.97 0.48 2j4cA1 VAL 97 HG23 -0.34 0.01 -0.30 -0.04 0.95 0.27 2j4cA1 TRP 98 H 0.39 0.56 0.16 -0.55 7.97 8.53 2j4cA1 TRP 98 HA 0.13 0.30 1.06 -0.75 4.62 5.36 2j4cA1 TRP 98 HB2 0.09 -0.05 0.18 -0.04 3.23 3.41 2j4cA1 TRP 98 HB3 0.06 0.04 -0.02 -0.04 3.23 3.27 2j4cA1 TRP 98 HD1 -0.02 0.11 -0.18 -0.04 7.22 7.09 2j4cA1 TRP 98 HE1 -0.04 0.00 -0.14 -0.04 10.20 9.98 2j4cA1 TRP 98 HE3 0.14 0.25 -0.30 -0.04 7.59 7.65 2j4cA1 TRP 98 HZ2 0.19 0.05 -0.07 -0.04 7.44 7.58 2j4cA1 TRP 98 HZ3 0.21 0.04 -0.17 -0.04 7.13 7.16 2j4cA1 TRP 98 HH2 0.26 0.18 -0.06 -0.04 7.19 7.53 2j4cA1 ILE 99 H 0.35 0.28 0.10 -0.55 8.25 8.43 2j4cA1 ILE 99 HA 0.21 0.16 0.79 -0.75 4.18 4.59 2j4cA1 ILE 99 HB 0.23 0.22 0.11 -0.04 1.89 2.40 2j4cA1 ILE 99 HG12 0.37 -0.16 0.09 -0.04 1.49 1.74 2j4cA1 ILE 99 HG13 0.23 0.30 -0.24 -0.04 1.21 1.46 2j4cA1 ILE 99 HG23 0.38 -0.03 -0.12 -0.04 0.93 1.11 2j4cA1 ILE 99 HD13 0.40 -0.01 -0.02 -0.04 0.88 1.21 2j4cA1 PRO 100 HA 0.10 -0.02 0.57 -0.51 4.44 4.58 2j4cA1 PRO 100 HB2 0.07 0.08 0.02 -0.04 2.28 2.42 2j4cA1 PRO 100 HB3 0.08 0.21 0.06 -0.04 2.02 2.32 2j4cA1 PRO 100 HG2 0.09 0.06 -0.03 -0.04 2.03 2.11 2j4cA1 PRO 100 HG3 0.08 0.02 -0.13 -0.04 2.03 1.96 2j4cA1 PRO 100 HD2 0.13 0.07 0.08 -0.04 3.68 3.91 2j4cA1 PRO 100 HD3 0.12 0.33 -0.10 -0.04 3.65 3.96 2j4cA1 ALA 101 H 0.07 0.32 0.23 -0.55 8.40 8.47 2j4cA1 ALA 101 HA 0.07 -0.00 0.58 -0.75 4.34 4.24 2j4cA1 ALA 101 HB3 0.05 0.02 -0.16 -0.04 1.41 1.28 2j4cA1 PRO 102 HA 0.06 -0.01 0.33 -0.51 4.44 4.31 2j4cA1 PRO 102 HB2 0.04 0.06 0.06 -0.04 2.28 2.40 2j4cA1 PRO 102 HB3 0.04 -0.05 0.11 -0.04 2.02 2.07 2j4cA1 PRO 102 HG2 0.04 0.14 -0.09 -0.04 2.03 2.08 2j4cA1 PRO 102 HG3 0.04 -0.04 0.05 -0.04 2.03 2.04 2j4cA1 PRO 102 HD2 0.04 0.15 0.33 -0.04 3.68 4.17 2j4cA1 PRO 102 HD3 0.04 0.01 0.21 -0.04 3.65 3.87 2j4cA1 LYS 103 H 0.06 -0.02 0.11 -0.55 8.42 8.01 2j4cA1 LYS 103 HA 0.10 0.21 0.39 -0.75 4.32 4.26 2j4cA1 LYS 103 HB2 0.06 -0.14 0.15 -0.04 1.87 1.90 2j4cA1 LYS 103 HB3 0.05 -0.08 0.05 -0.04 1.79 1.77 2j4cA1 LYS 103 HG2 0.07 0.31 0.01 -0.04 1.46 1.80 2j4cA1 LYS 103 HG3 0.08 -0.03 0.03 -0.04 1.46 1.50 2j4cA1 LYS 103 HD2 0.02 -0.15 0.00 -0.04 1.69 1.52 2j4cA1 LYS 103 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.59 2j4cA1 LYS 103 HE2 -0.02 -0.10 0.00 -0.04 2.99 2.83 2j4cA1 LYS 103 HE3 0.02 0.08 -0.23 -0.04 2.99 2.81 2j4cA1 PRO 104 HA 0.05 0.02 0.54 -0.51 4.44 4.55 2j4cA1 PRO 104 HB2 0.06 -0.11 0.07 -0.04 2.28 2.26 2j4cA1 PRO 104 HB3 0.07 0.06 0.09 -0.04 2.02 2.20 2j4cA1 PRO 104 HG2 0.09 0.17 0.15 -0.04 2.03 2.39 2j4cA1 PRO 104 HG3 0.11 -0.02 0.04 -0.04 2.03 2.11 2j4cA1 PRO 104 HD2 0.11 0.16 0.31 -0.04 3.68 4.22 2j4cA1 PRO 104 HD3 0.11 0.23 0.17 -0.04 3.65 4.12 2j4cA1 LYS 105 H 0.04 0.05 0.14 -0.55 8.42 8.09 2j4cA1 LYS 105 HA 0.03 0.17 0.66 -0.75 4.32 4.43 2j4cA1 LYS 105 HB2 0.03 -0.05 0.14 -0.04 1.87 1.95 2j4cA1 LYS 105 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.76 2j4cA1 LYS 105 HG2 0.03 0.05 -0.02 -0.04 1.46 1.47 2j4cA1 LYS 105 HG3 0.03 -0.04 0.02 -0.04 1.46 1.42 2j4cA1 LYS 105 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 2j4cA1 LYS 105 HD3 0.02 0.08 -0.02 -0.04 1.68 1.72 2j4cA1 LYS 105 HE2 0.02 0.07 -0.05 -0.04 2.99 2.99 2j4cA1 LYS 105 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 2j4cA1 ASN 106 H 0.03 0.04 -0.07 -0.55 8.53 7.99 2j4cA1 ASN 106 HA 0.03 0.17 0.37 -0.75 4.76 4.57 2j4cA1 ASN 106 HB2 0.02 -0.05 -0.33 -0.04 2.88 2.48 2j4cA1 ASN 106 HB3 0.02 -0.02 0.14 -0.04 2.79 2.89 2j4cA1 ASN 106 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 2j4cA1 ASN 106 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 2j4cA1 ALA 107 H 0.05 0.62 0.06 -0.55 8.40 8.58 2j4cA1 ALA 107 HA 0.02 0.08 0.72 -0.75 4.34 4.40 2j4cA1 ALA 107 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 2j4cA1 THR 108 H -0.01 0.14 0.27 -0.55 8.28 8.13 2j4cA1 THR 108 HA -0.02 0.19 0.63 -0.75 4.39 4.44 2j4cA1 THR 108 HB -0.08 -0.08 0.10 -0.04 4.32 4.23 2j4cA1 THR 108 HG23 -0.09 0.00 -0.32 -0.04 1.22 0.77 2j4cA1 VAL 109 H 0.01 0.74 0.46 -0.55 8.24 8.89 2j4cA1 VAL 109 HA 0.06 0.28 1.06 -0.75 4.13 4.77 2j4cA1 VAL 109 HB 0.06 -0.08 0.11 -0.04 2.12 2.17 2j4cA1 VAL 109 HG13 0.11 0.00 -0.16 -0.04 0.97 0.88 2j4cA1 VAL 109 HG23 0.05 0.03 -0.14 -0.04 0.95 0.85 2j4cA1 LEU 110 H 0.07 0.59 0.25 -0.55 8.37 8.74 2j4cA1 LEU 110 HA -0.00 0.31 1.00 -0.75 4.35 4.90 2j4cA1 LEU 110 HB2 -0.07 -0.01 0.03 -0.04 1.64 1.55 2j4cA1 LEU 110 HB3 -0.34 -0.08 -0.05 -0.04 1.64 1.13 2j4cA1 LEU 110 HG -0.39 0.04 -0.07 -0.04 1.64 1.17 2j4cA1 LEU 110 HD13 -0.09 0.05 -0.42 -0.04 0.93 0.43 2j4cA1 LEU 110 HD23 -0.36 -0.02 -0.17 -0.04 0.89 0.30 2j4cA1 ILE 111 H 0.22 0.59 0.19 -0.55 8.25 8.70 2j4cA1 ILE 111 HA 0.31 0.17 1.06 -0.75 4.18 4.96 2j4cA1 ILE 111 HB 0.10 -0.06 0.07 -0.04 1.89 1.96 2j4cA1 ILE 111 HG12 0.14 0.02 -0.20 -0.04 1.49 1.41 2j4cA1 ILE 111 HG13 0.12 -0.01 -0.21 -0.04 1.21 1.07 2j4cA1 ILE 111 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 2j4cA1 ILE 111 HD13 0.06 0.01 -0.09 -0.04 0.88 0.83 2j4cA1 TRP 112 H 0.54 0.74 0.41 -0.55 7.97 9.11 2j4cA1 TRP 112 HA -0.28 0.44 0.90 -0.75 4.62 4.93 2j4cA1 TRP 112 HB2 -0.11 -0.01 0.01 -0.04 3.23 3.08 2j4cA1 TRP 112 HB3 0.16 0.02 0.16 -0.04 3.23 3.53 2j4cA1 TRP 112 HD1 -0.14 -0.02 -0.08 -0.04 7.22 6.94 2j4cA1 TRP 112 HE1 -1.74 -0.07 -0.05 -0.04 10.20 8.30 2j4cA1 TRP 112 HE3 -2.86 0.11 -0.26 -0.04 7.59 4.55 2j4cA1 TRP 112 HZ2 -0.14 -0.08 -0.04 -0.04 7.44 7.13 2j4cA1 TRP 112 HZ3 -0.20 0.01 -0.27 -0.04 7.13 6.62 2j4cA1 TRP 112 HH2 0.04 -0.11 -0.16 -0.04 7.19 6.92 2j4cA1 ILE 113 H -0.93 0.44 0.39 -0.55 8.25 7.60 2j4cA1 ILE 113 HA -0.39 0.16 0.92 -0.75 4.18 4.12 2j4cA1 ILE 113 HB -0.43 -0.05 0.15 -0.04 1.89 1.52 2j4cA1 ILE 113 HG12 -0.21 0.10 -0.21 -0.04 1.49 1.12 2j4cA1 ILE 113 HG13 -0.20 0.09 -0.29 -0.04 1.21 0.76 2j4cA1 ILE 113 HG23 -0.47 0.01 -0.05 -0.04 0.93 0.38 2j4cA1 ILE 113 HD13 -0.20 -0.01 -0.13 -0.04 0.88 0.50 2j4cA1 TYR 114 H -0.39 0.20 0.05 -0.55 8.29 7.60 2j4cA1 TYR 114 HA -0.69 -0.08 0.43 -0.75 4.56 3.47 2j4cA1 TYR 114 HB2 0.13 0.02 0.12 -0.04 3.06 3.28 2j4cA1 TYR 114 HB3 -0.07 0.03 0.05 -0.04 2.98 2.95 2j4cA1 TYR 114 HD2 0.10 0.09 -0.33 -0.04 7.15 6.97 2j4cA1 TYR 114 HE2 -0.24 0.06 -0.03 -0.04 6.85 6.59 2j4cA1 GLY 115 H 0.11 0.03 0.22 -0.55 8.43 8.24 2j4cA1 GLY 115 HA2 -0.09 0.09 0.74 -0.51 4.01 4.23 2j4cA1 GLY 115 HA3 -0.07 -0.03 0.47 -0.51 4.01 3.87 2j4cA1 GLY 116 H -0.16 -0.30 0.32 -0.55 8.43 7.74 2j4cA1 GLY 116 HA2 -0.09 0.05 0.24 -0.51 4.01 3.71 2j4cA1 GLY 116 HA3 0.01 0.48 0.66 -0.51 4.01 4.65 2j4cA1 GLY 117 H -0.27 -0.18 0.27 -0.55 8.43 7.71 2j4cA1 GLY 117 HA2 -0.29 0.06 0.36 -0.51 4.01 3.64 2j4cA1 GLY 117 HA3 -0.13 0.18 0.40 -0.51 4.01 3.95 2j4cA1 PHE 118 H -0.26 0.00 -0.39 -0.55 8.34 7.14 2j4cA1 PHE 118 HA 0.18 0.08 0.24 -0.75 4.62 4.36 2j4cA1 PHE 118 HB2 -0.13 0.26 -0.06 -0.04 3.15 3.19 2j4cA1 PHE 118 HB3 -0.56 0.08 0.25 -0.04 3.06 2.80 2j4cA1 PHE 118 HD2 -0.10 0.06 -0.09 -0.04 7.28 7.11 2j4cA1 PHE 118 HE2 0.09 -0.02 -0.01 -0.04 7.38 7.40 2j4cA1 PHE 118 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.08 2j4cA1 GLN 119 H 0.08 0.26 -0.61 -0.55 8.47 7.65 2j4cA1 GLN 119 HA 0.19 -0.06 0.95 -0.75 4.36 4.69 2j4cA1 GLN 119 HB2 0.04 0.07 0.03 -0.04 2.15 2.25 2j4cA1 GLN 119 HB3 0.09 -0.07 0.09 -0.04 2.02 2.08 2j4cA1 GLN 119 HG2 0.07 0.28 0.07 -0.04 2.40 2.78 2j4cA1 GLN 119 HG3 0.07 -0.03 0.05 -0.04 2.39 2.43 2j4cA1 GLN 119 HE21 0.36 -0.06 0.00 -0.04 6.97 7.24 2j4cA1 GLN 119 HE22 0.19 0.04 0.02 -0.04 7.69 7.91 2j4cA1 THR 120 H 0.05 0.37 0.17 -0.55 8.28 8.32 2j4cA1 THR 120 HA 0.02 0.24 0.78 -0.75 4.39 4.67 2j4cA1 THR 120 HB 0.00 0.00 0.15 -0.04 4.32 4.44 2j4cA1 THR 120 HG23 0.02 0.00 -0.27 -0.04 1.22 0.93 2j4cA1 GLY 121 H -0.07 0.15 0.14 -0.55 8.43 8.10 2j4cA1 GLY 121 HA2 -0.14 0.02 0.41 -0.51 4.01 3.79 2j4cA1 GLY 121 HA3 -0.26 0.29 0.86 -0.51 4.01 4.40 2j4cA1 THR 122 H -0.50 0.32 0.23 -0.55 8.28 7.79 2j4cA1 THR 122 HA -0.61 0.14 0.57 -0.75 4.39 3.73 2j4cA1 THR 122 HB -0.18 0.20 -0.12 -0.04 4.32 4.18 2j4cA1 THR 122 HG23 -0.13 -0.06 -0.16 -0.04 1.22 0.84 2j4cA1 SER 123 H 0.18 0.24 0.09 -0.55 8.46 8.42 2j4cA1 SER 123 HA 0.51 0.11 0.62 -0.75 4.49 4.97 2j4cA1 SER 123 HB2 0.42 0.00 0.01 -0.04 3.95 4.34 2j4cA1 SER 123 HB3 0.50 0.15 0.01 -0.04 3.93 4.54 2j4cA1 SER 124 H -0.05 0.04 -0.28 -0.55 8.46 7.63 2j4cA1 SER 124 HA -0.78 0.18 0.51 -0.75 4.49 3.64 2j4cA1 SER 124 HB2 -0.90 0.06 0.02 -0.04 3.95 3.08 2j4cA1 SER 124 HB3 -0.51 -0.01 -0.05 -0.04 3.93 3.32 2j4cA1 LEU 125 H -0.05 0.16 -0.51 -0.55 8.37 7.42 2j4cA1 LEU 125 HA -0.27 0.13 0.33 -0.75 4.35 3.79 2j4cA1 LEU 125 HB2 -1.05 -0.06 -0.01 -0.04 1.64 0.48 2j4cA1 LEU 125 HB3 -0.61 -0.03 0.08 -0.04 1.64 1.03 2j4cA1 LEU 125 HG -0.09 0.13 0.06 -0.04 1.64 1.70 2j4cA1 LEU 125 HD13 -0.17 0.06 0.09 -0.04 0.93 0.87 2j4cA1 LEU 125 HD23 -0.18 0.03 -0.23 -0.04 0.89 0.47 2j4cA1 HIS 126 H -0.19 0.23 0.18 -0.55 8.41 8.08 2j4cA1 HIS 126 HA -0.15 0.12 0.42 -0.75 4.63 4.26 2j4cA1 HIS 126 HB2 -0.17 0.07 0.15 -0.04 3.26 3.28 2j4cA1 HIS 126 HB3 -0.27 -0.02 0.12 -0.04 3.20 2.99 2j4cA1 HIS 126 HD2 -0.12 -0.01 -0.05 -0.04 6.97 6.75 2j4cA1 HIS 126 HE1 0.05 -0.00 0.02 -0.04 7.75 7.77 2j4cA1 VAL 127 H -0.56 0.11 -0.23 -0.55 8.24 7.01 2j4cA1 VAL 127 HA -0.52 0.16 0.57 -0.75 4.13 3.58 2j4cA1 VAL 127 HB -0.38 -0.07 -0.01 -0.04 2.12 1.61 2j4cA1 VAL 127 HG13 -0.50 0.00 -0.05 -0.04 0.97 0.39 2j4cA1 VAL 127 HG23 -0.84 0.01 -0.17 -0.04 0.95 -0.09 2j4cA1 TYR 128 H -0.50 0.48 -0.66 -0.55 8.29 7.05 2j4cA1 TYR 128 HA -2.15 0.16 0.77 -0.75 4.56 2.58 2j4cA1 TYR 128 HB2 -0.19 0.24 -0.06 -0.04 3.06 3.00 2j4cA1 TYR 128 HB3 -0.41 -0.03 0.10 -0.04 2.98 2.61 2j4cA1 TYR 128 HD2 -0.47 0.14 -0.17 -0.04 7.15 6.61 2j4cA1 TYR 128 HE2 0.23 0.00 0.01 -0.04 6.85 7.05 2j4cA1 ASP 129 H -0.36 0.27 -0.30 -0.55 8.40 7.46 2j4cA1 ASP 129 HA -0.06 0.04 0.39 -0.75 4.63 4.25 2j4cA1 ASP 129 HB2 -0.04 0.15 0.17 -0.04 2.71 2.95 2j4cA1 ASP 129 HB3 -0.12 -0.03 0.17 -0.04 2.70 2.67 2j4cA1 GLY 130 H -2.42 0.21 0.15 -0.55 8.43 5.82 2j4cA1 GLY 130 HA2 -0.29 0.12 0.42 -0.51 4.01 3.75 2j4cA1 GLY 130 HA3 -1.00 0.08 0.30 -0.51 4.01 2.88 2j4cA1 LYS 131 H -0.92 0.13 -0.54 -0.55 8.42 6.54 2j4cA1 LYS 131 HA -0.45 0.19 0.48 -0.75 4.32 3.79 2j4cA1 LYS 131 HB2 -0.25 0.04 -0.08 -0.04 1.87 1.54 2j4cA1 LYS 131 HB3 -0.23 0.02 -0.06 -0.04 1.79 1.47 2j4cA1 LYS 131 HG2 -0.87 -0.02 -0.07 -0.04 1.46 0.46 2j4cA1 LYS 131 HG3 -1.12 0.02 -0.30 -0.04 1.46 0.01 2j4cA1 LYS 131 HD2 -0.32 0.01 -0.13 -0.04 1.69 1.21 2j4cA1 LYS 131 HD3 -0.18 0.01 -0.07 -0.04 1.68 1.39 2j4cA1 LYS 131 HE2 -0.64 0.02 -0.03 -0.04 2.99 2.30 2j4cA1 LYS 131 HE3 -1.04 -0.02 -0.07 -0.04 2.99 1.82 2j4cA1 PHE 132 H -0.45 0.26 -0.14 -0.55 8.34 7.46 2j4cA1 PHE 132 HA -0.23 0.06 0.37 -0.75 4.62 4.07 2j4cA1 PHE 132 HB2 -0.08 0.26 0.04 -0.04 3.15 3.32 2j4cA1 PHE 132 HB3 0.04 -0.01 -0.08 -0.04 3.06 2.97 2j4cA1 PHE 132 HD2 -0.34 0.13 -0.02 -0.04 7.28 7.01 2j4cA1 PHE 132 HE2 -0.17 -0.03 -0.01 -0.04 7.38 7.12 2j4cA1 PHE 132 HZ -0.02 -0.03 0.00 -0.04 7.32 7.23 2j4cA1 LEU 133 H -0.01 0.15 -0.26 -0.55 8.37 7.70 2j4cA1 LEU 133 HA 0.02 0.03 0.28 -0.75 4.35 3.93 2j4cA1 LEU 133 HB2 -0.08 0.05 -0.03 -0.04 1.64 1.54 2j4cA1 LEU 133 HB3 -0.07 0.04 -0.10 -0.04 1.64 1.47 2j4cA1 LEU 133 HG -0.07 -0.03 -0.09 -0.04 1.64 1.41 2j4cA1 LEU 133 HD13 -0.36 0.02 -0.08 -0.04 0.93 0.47 2j4cA1 LEU 133 HD23 -0.11 0.06 -0.04 -0.04 0.89 0.75 2j4cA1 ALA 134 H -0.09 0.15 -0.53 -0.55 8.40 7.38 2j4cA1 ALA 134 HA 0.05 0.33 0.47 -0.75 4.34 4.44 2j4cA1 ALA 134 HB3 0.06 0.01 -0.00 -0.04 1.41 1.45 2j4cA1 ARG 135 H -0.05 0.56 -0.13 -0.55 8.46 8.29 2j4cA1 ARG 135 HA 0.03 0.05 0.36 -0.75 4.34 4.02 2j4cA1 ARG 135 HB2 -0.12 -0.04 0.02 -0.04 1.90 1.72 2j4cA1 ARG 135 HB3 -0.03 0.01 0.13 -0.04 1.80 1.87 2j4cA1 ARG 135 HG2 -0.07 -0.17 -0.29 -0.04 1.67 1.10 2j4cA1 ARG 135 HG3 0.16 0.02 -0.32 -0.04 1.67 1.49 2j4cA1 ARG 135 HD2 0.03 0.04 0.00 -0.04 3.22 3.25 2j4cA1 ARG 135 HD3 -0.04 -0.13 -0.20 -0.04 3.22 2.81 2j4cA1 VAL 136 H 0.10 0.64 -0.08 -0.55 8.24 8.35 2j4cA1 VAL 136 HA 0.12 0.12 0.51 -0.75 4.13 4.12 2j4cA1 VAL 136 HB 0.10 0.01 -0.01 -0.04 2.12 2.18 2j4cA1 VAL 136 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 2j4cA1 VAL 136 HG23 0.30 0.02 -0.02 -0.04 0.95 1.20 2j4cA1 GLU 137 H 0.05 0.50 -0.03 -0.55 8.60 8.57 2j4cA1 GLU 137 HA 0.04 0.16 0.89 -0.75 4.29 4.64 2j4cA1 GLU 137 HB2 0.01 0.07 0.03 -0.04 2.09 2.15 2j4cA1 GLU 137 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2j4cA1 GLU 137 HG2 0.03 -0.10 -0.22 -0.04 2.34 2.02 2j4cA1 GLU 137 HG3 0.02 0.04 -0.09 -0.04 2.34 2.27 2j4cA1 ARG 138 H 0.05 0.27 -0.25 -0.55 8.46 7.98 2j4cA1 ARG 138 HA 0.06 0.21 0.40 -0.75 4.34 4.25 2j4cA1 ARG 138 HB2 0.05 0.06 -0.14 -0.04 1.90 1.83 2j4cA1 ARG 138 HB3 0.05 -0.08 0.21 -0.04 1.80 1.94 2j4cA1 ARG 138 HG2 0.06 0.10 0.04 -0.04 1.67 1.82 2j4cA1 ARG 138 HG3 0.05 0.01 -0.17 -0.04 1.67 1.53 2j4cA1 ARG 138 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.20 2j4cA1 ARG 138 HD3 0.05 -0.07 -0.03 -0.04 3.22 3.12 2j4cA1 VAL 139 H 0.04 0.18 -0.03 -0.55 8.24 7.87 2j4cA1 VAL 139 HA 0.03 0.15 0.82 -0.75 4.13 4.37 2j4cA1 VAL 139 HB -0.00 0.05 -0.09 -0.04 2.12 2.04 2j4cA1 VAL 139 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 2j4cA1 VAL 139 HG23 -0.01 -0.06 -0.23 -0.04 0.95 0.62 2j4cA1 ILE 140 H 0.07 0.53 0.16 -0.55 8.25 8.46 2j4cA1 ILE 140 HA 0.17 0.39 0.96 -0.75 4.18 4.95 2j4cA1 ILE 140 HB 0.10 -0.02 0.04 -0.04 1.89 1.96 2j4cA1 ILE 140 HG12 0.16 -0.02 -0.03 -0.04 1.49 1.56 2j4cA1 ILE 140 HG13 0.11 -0.03 -0.17 -0.04 1.21 1.07 2j4cA1 ILE 140 HG23 0.13 -0.03 -0.30 -0.04 0.93 0.70 2j4cA1 ILE 140 HD13 0.12 0.02 -0.35 -0.04 0.88 0.63 2j4cA1 VAL 141 H 0.27 0.35 0.25 -0.55 8.24 8.56 2j4cA1 VAL 141 HA 0.22 0.25 0.90 -0.75 4.13 4.75 2j4cA1 VAL 141 HB 0.33 -0.06 0.13 -0.04 2.12 2.48 2j4cA1 VAL 141 HG13 0.38 -0.02 -0.07 -0.04 0.97 1.22 2j4cA1 VAL 141 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 2j4cA1 VAL 142 H 0.39 0.62 0.49 -0.55 8.24 9.18 2j4cA1 VAL 142 HA 0.30 0.30 1.10 -0.75 4.13 5.07 2j4cA1 VAL 142 HB 0.19 -0.07 0.05 -0.04 2.12 2.25 2j4cA1 VAL 142 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 2j4cA1 VAL 142 HG23 0.14 0.00 -0.28 -0.04 0.95 0.77 2j4cA1 SER 143 H 0.23 0.33 0.34 -0.55 8.46 8.81 2j4cA1 SER 143 HA 0.35 0.33 1.09 -0.75 4.49 5.50 2j4cA1 SER 143 HB2 0.37 -0.12 0.03 -0.04 3.95 4.20 2j4cA1 SER 143 HB3 0.46 -0.03 0.14 -0.04 3.93 4.46 2j4cA1 MET 144 H 0.20 0.35 0.32 -0.55 8.47 8.79 2j4cA1 MET 144 HA 0.14 0.21 0.97 -0.75 4.52 5.08 2j4cA1 MET 144 HB2 -0.18 0.08 0.01 -0.04 2.15 2.02 2j4cA1 MET 144 HB3 -0.13 -0.00 -0.21 -0.04 2.03 1.65 2j4cA1 MET 144 HG2 0.15 -0.00 -0.73 -0.04 2.63 2.01 2j4cA1 MET 144 HG3 -0.11 0.03 -0.22 -0.04 2.56 2.22 2j4cA1 MET 144 HE3 -0.10 0.02 -0.15 -0.04 2.10 1.83 2j4cA1 ASN 145 H 0.32 0.66 0.36 -0.55 8.53 9.33 2j4cA1 ASN 145 HA 0.54 -0.02 0.88 -0.75 4.76 5.41 2j4cA1 ASN 145 HB2 0.24 0.35 0.33 -0.04 2.88 3.76 2j4cA1 ASN 145 HB3 0.20 -0.03 0.04 -0.04 2.79 2.96 2j4cA1 ASN 145 HD21 0.14 -0.14 -0.12 -0.04 7.03 6.87 2j4cA1 ASN 145 HD22 0.20 0.24 0.05 -0.04 7.74 8.19 2j4cA1 TYR 146 H -0.04 0.24 0.08 -0.55 8.29 8.02 2j4cA1 TYR 146 HA 0.12 0.16 0.80 -0.75 4.56 4.88 2j4cA1 TYR 146 HB2 0.02 0.13 0.11 -0.04 3.06 3.28 2j4cA1 TYR 146 HB3 -0.01 0.00 -0.23 -0.04 2.98 2.70 2j4cA1 TYR 146 HD2 -0.20 0.11 -0.18 -0.04 7.15 6.84 2j4cA1 TYR 146 HE2 -0.47 -0.02 -0.10 -0.04 6.85 6.21 2j4cA1 ARG 147 H 0.12 0.14 0.05 -0.55 8.46 8.21 2j4cA1 ARG 147 HA 0.03 0.00 0.34 -0.75 4.34 3.96 2j4cA1 ARG 147 HB2 -0.03 -0.03 -0.00 -0.04 1.90 1.80 2j4cA1 ARG 147 HB3 -0.01 0.03 -0.29 -0.04 1.80 1.48 2j4cA1 ARG 147 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 2j4cA1 ARG 147 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 2j4cA1 ARG 147 HD2 -0.06 0.23 -0.07 -0.04 3.22 3.28 2j4cA1 ARG 147 HD3 -0.06 0.03 0.05 -0.04 3.22 3.20 2j4cA1 VAL 148 H 0.07 0.13 0.12 -0.55 8.24 8.00 2j4cA1 VAL 148 HA 0.56 0.20 0.73 -0.75 4.13 4.86 2j4cA1 VAL 148 HB 0.21 -0.11 -0.58 -0.04 2.12 1.60 2j4cA1 VAL 148 HG13 0.06 0.08 -0.40 -0.04 0.97 0.66 2j4cA1 VAL 148 HG23 0.05 -0.03 -0.28 -0.04 0.95 0.65 2j4cA1 GLY 149 H 0.35 0.87 0.53 -0.55 8.43 9.63 2j4cA1 GLY 149 HA2 0.26 0.04 0.44 -0.51 4.01 4.24 2j4cA1 GLY 149 HA3 0.14 0.06 0.51 -0.51 4.01 4.21 2j4cA1 ALA 150 H -0.10 0.19 0.16 -0.55 8.40 8.11 2j4cA1 ALA 150 HA -0.42 0.04 0.29 -0.75 4.34 3.50 2j4cA1 ALA 150 HB3 -0.85 0.04 0.06 -0.04 1.41 0.61 2j4cA1 LEU 151 H 0.00 0.13 -0.19 -0.55 8.37 7.77 2j4cA1 LEU 151 HA -0.06 0.10 0.38 -0.75 4.35 4.01 2j4cA1 LEU 151 HB2 -0.03 0.12 0.06 -0.04 1.64 1.74 2j4cA1 LEU 151 HB3 -0.14 0.01 0.06 -0.04 1.64 1.53 2j4cA1 LEU 151 HG -0.07 -0.05 0.03 -0.04 1.64 1.50 2j4cA1 LEU 151 HD13 -0.09 0.00 0.04 -0.04 0.93 0.84 2j4cA1 LEU 151 HD23 -0.39 0.01 -0.03 -0.04 0.89 0.44 2j4cA1 GLY 152 H 0.09 0.40 -0.75 -0.55 8.43 7.63 2j4cA1 GLY 152 HA2 -0.12 0.17 0.70 -0.51 4.01 4.24 2j4cA1 GLY 152 HA3 -0.13 0.08 -0.26 -0.51 4.01 3.19 2j4cA1 PHE 153 H 0.20 0.33 -0.15 -0.55 8.34 8.18 2j4cA1 PHE 153 HA 0.09 -0.11 0.67 -0.75 4.62 4.52 2j4cA1 PHE 153 HB2 0.20 0.21 -0.39 -0.04 3.15 3.13 2j4cA1 PHE 153 HB3 0.09 0.10 -0.18 -0.04 3.06 3.03 2j4cA1 PHE 153 HD2 0.06 0.02 -0.19 -0.04 7.28 7.13 2j4cA1 PHE 153 HE2 0.13 0.02 0.02 -0.04 7.38 7.51 2j4cA1 PHE 153 HZ 0.27 0.01 -0.10 -0.04 7.32 7.46 2j4cA1 LEU 154 H 0.15 0.38 -0.02 -0.55 8.37 8.34 2j4cA1 LEU 154 HA 0.26 -0.02 0.40 -0.75 4.35 4.23 2j4cA1 LEU 154 HB2 -0.09 0.04 0.14 -0.04 1.64 1.69 2j4cA1 LEU 154 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 2j4cA1 LEU 154 HG -0.16 0.02 -0.38 -0.04 1.64 1.08 2j4cA1 LEU 154 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 2j4cA1 LEU 154 HD23 -1.02 0.00 -0.12 -0.04 0.89 -0.29 2j4cA1 ALA 155 H 0.18 0.14 0.15 -0.55 8.40 8.33 2j4cA1 ALA 155 HA 0.05 0.27 0.75 -0.75 4.34 4.66 2j4cA1 ALA 155 HB3 0.08 -0.02 -0.10 -0.04 1.41 1.33 2j4cA1 LEU 156 H 0.02 0.46 0.00 -0.55 8.37 8.30 2j4cA1 LEU 156 HA -0.01 0.05 0.63 -0.75 4.35 4.27 2j4cA1 LEU 156 HB2 -0.05 0.06 -0.15 -0.04 1.64 1.46 2j4cA1 LEU 156 HB3 -0.02 -0.08 0.18 -0.04 1.64 1.67 2j4cA1 LEU 156 HG -0.02 -0.07 -0.01 -0.04 1.64 1.50 2j4cA1 LEU 156 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2j4cA1 LEU 156 HD23 -0.05 -0.03 -0.15 -0.04 0.89 0.62 2j4cA1 PRO 157 HA 0.03 0.03 0.51 -0.51 4.44 4.49 2j4cA1 PRO 157 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 2j4cA1 PRO 157 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 2j4cA1 PRO 157 HG2 0.02 -0.01 0.09 -0.04 2.03 2.08 2j4cA1 PRO 157 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 2j4cA1 PRO 157 HD2 0.00 0.07 0.08 -0.04 3.68 3.80 2j4cA1 PRO 157 HD3 0.02 0.17 -0.24 -0.04 3.65 3.56 2j4cA1 GLY 158 H 0.03 0.18 0.19 -0.55 8.43 8.29 2j4cA1 GLY 158 HA2 0.02 0.02 0.36 -0.51 4.01 3.91 2j4cA1 GLY 158 HA3 0.01 0.11 0.71 -0.51 4.01 4.33 2j4cA1 ASN 159 H 0.01 0.49 -0.12 -0.55 8.53 8.36 2j4cA1 ASN 159 HA 0.00 0.17 0.84 -0.75 4.76 5.02 2j4cA1 ASN 159 HB2 -0.00 0.04 -0.06 -0.04 2.88 2.82 2j4cA1 ASN 159 HB3 -0.01 0.12 0.10 -0.04 2.79 2.96 2j4cA1 ASN 159 HD21 -0.01 -0.12 -0.05 -0.04 7.03 6.81 2j4cA1 ASN 159 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 2j4cA1 PRO 160 HA -0.00 0.06 0.32 -0.51 4.44 4.31 2j4cA1 PRO 160 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 2j4cA1 PRO 160 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 2j4cA1 PRO 160 HG2 0.00 -0.00 0.02 -0.04 2.03 2.01 2j4cA1 PRO 160 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2j4cA1 PRO 160 HD2 0.00 0.06 0.29 -0.04 3.68 3.99 2j4cA1 PRO 160 HD3 0.00 0.24 0.16 -0.04 3.65 4.01 2j4cA1 GLU 161 H 0.00 -0.01 -0.51 -0.55 8.60 7.53 2j4cA1 GLU 161 HA 0.03 0.12 0.36 -0.75 4.29 4.04 2j4cA1 GLU 161 HB2 -0.00 -0.03 -0.11 -0.04 2.09 1.91 2j4cA1 GLU 161 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 2j4cA1 GLU 161 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.19 2j4cA1 GLU 161 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2j4cA1 ALA 162 H 0.00 0.37 -0.41 -0.55 8.40 7.82 2j4cA1 ALA 162 HA 0.06 0.34 0.40 -0.75 4.34 4.39 2j4cA1 ALA 162 HB3 -0.15 -0.00 -0.14 -0.04 1.41 1.07 2j4cA1 PRO 163 HA 0.04 -0.01 0.48 -0.51 4.44 4.43 2j4cA1 PRO 163 HB2 0.08 -0.06 -0.10 -0.04 2.28 2.15 2j4cA1 PRO 163 HB3 0.03 -0.05 -0.17 -0.04 2.02 1.78 2j4cA1 PRO 163 HG2 0.07 0.10 0.09 -0.04 2.03 2.24 2j4cA1 PRO 163 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.01 2j4cA1 PRO 163 HD2 0.05 0.44 0.11 -0.04 3.68 4.24 2j4cA1 PRO 163 HD3 0.02 0.13 -0.13 -0.04 3.65 3.63 2j4cA1 GLY 164 H 0.08 0.22 -0.05 -0.55 8.43 8.13 2j4cA1 GLY 164 HA2 0.11 0.22 -0.05 -0.51 4.01 3.78 2j4cA1 GLY 164 HA3 0.10 0.13 0.76 -0.51 4.01 4.49 2j4cA1 ASN 165 H 0.16 0.26 0.08 -0.55 8.53 8.48 2j4cA1 ASN 165 HA 0.01 0.03 0.34 -0.75 4.76 4.39 2j4cA1 ASN 165 HB2 -0.00 0.11 -0.09 -0.04 2.88 2.86 2j4cA1 ASN 165 HB3 -0.45 -0.04 0.20 -0.04 2.79 2.45 2j4cA1 ASN 165 HD21 0.06 0.48 0.18 -0.04 7.03 7.71 2j4cA1 ASN 165 HD22 0.11 -0.15 0.00 -0.04 7.74 7.66 2j4cA1 MET 166 H -0.10 0.14 -0.57 -0.55 8.47 7.39 2j4cA1 MET 166 HA 0.14 0.02 0.32 -0.75 4.52 4.24 2j4cA1 MET 166 HB2 -0.12 0.06 -0.04 -0.04 2.15 2.00 2j4cA1 MET 166 HB3 -0.02 0.04 -0.10 -0.04 2.03 1.91 2j4cA1 MET 166 HG2 0.05 0.13 -0.42 -0.04 2.63 2.35 2j4cA1 MET 166 HG3 0.05 -0.07 -0.26 -0.04 2.56 2.24 2j4cA1 MET 166 HE3 0.13 -0.01 -0.28 -0.04 2.10 1.90 2j4cA1 GLY 167 H -0.89 0.70 -0.10 -0.55 8.43 7.58 2j4cA1 GLY 167 HA2 -0.06 -0.05 0.41 -0.51 4.01 3.80 2j4cA1 GLY 167 HA3 -0.58 0.17 0.24 -0.51 4.01 3.34 2j4cA1 LEU 168 H -0.35 0.08 -0.25 -0.55 8.37 7.29 2j4cA1 LEU 168 HA -0.35 0.03 0.41 -0.75 4.35 3.69 2j4cA1 LEU 168 HB2 -1.02 0.11 0.15 -0.04 1.64 0.84 2j4cA1 LEU 168 HB3 -1.99 0.01 0.01 -0.04 1.64 -0.38 2j4cA1 LEU 168 HG 0.08 -0.05 0.03 -0.04 1.64 1.66 2j4cA1 LEU 168 HD13 -0.42 -0.01 0.06 -0.04 0.93 0.52 2j4cA1 LEU 168 HD23 -0.31 0.02 -0.01 -0.04 0.89 0.54 2j4cA1 PHE 169 H -0.17 0.58 -0.12 -0.55 8.34 8.09 2j4cA1 PHE 169 HA 0.08 0.01 0.52 -0.75 4.62 4.48 2j4cA1 PHE 169 HB2 -0.03 0.11 0.17 -0.04 3.15 3.36 2j4cA1 PHE 169 HB3 0.05 0.02 0.03 -0.04 3.06 3.12 2j4cA1 PHE 169 HD2 0.07 0.07 -0.06 -0.04 7.28 7.31 2j4cA1 PHE 169 HE2 0.14 -0.01 -0.07 -0.04 7.38 7.39 2j4cA1 PHE 169 HZ 0.17 -0.13 -0.13 -0.04 7.32 7.20 2j4cA1 ASP 170 H 0.08 0.60 -0.15 -0.55 8.40 8.38 2j4cA1 ASP 170 HA 0.24 0.03 0.46 -0.75 4.63 4.61 2j4cA1 ASP 170 HB2 0.17 0.19 0.29 -0.04 2.71 3.31 2j4cA1 ASP 170 HB3 0.29 0.01 0.07 -0.04 2.70 3.03 2j4cA1 GLN 171 H 0.02 0.51 -0.06 -0.55 8.47 8.39 2j4cA1 GLN 171 HA -0.07 -0.00 0.27 -0.75 4.36 3.81 2j4cA1 GLN 171 HB2 -0.00 0.17 0.16 -0.04 2.15 2.44 2j4cA1 GLN 171 HB3 -0.01 -0.02 -0.09 -0.04 2.02 1.86 2j4cA1 GLN 171 HG2 -0.30 -0.03 -0.04 -0.04 2.40 1.99 2j4cA1 GLN 171 HG3 -0.36 0.06 -0.00 -0.04 2.39 2.04 2j4cA1 GLN 171 HE21 -0.55 -0.05 -0.08 -0.04 6.97 6.25 2j4cA1 GLN 171 HE22 -2.01 0.03 -0.14 -0.04 7.69 5.52 2j4cA1 GLN 172 H 0.13 0.56 -0.22 -0.55 8.47 8.39 2j4cA1 GLN 172 HA 0.08 -0.00 0.35 -0.75 4.36 4.04 2j4cA1 GLN 172 HB2 0.38 0.03 0.10 -0.04 2.15 2.61 2j4cA1 GLN 172 HB3 0.30 0.10 0.17 -0.04 2.02 2.55 2j4cA1 GLN 172 HG2 0.23 0.01 -0.20 -0.04 2.40 2.40 2j4cA1 GLN 172 HG3 0.21 -0.00 -0.05 -0.04 2.39 2.51 2j4cA1 GLN 172 HE21 0.11 -0.09 -0.12 -0.04 6.97 6.83 2j4cA1 GLN 172 HE22 0.27 0.03 -0.17 -0.04 7.69 7.78 2j4cA1 LEU 173 H 0.19 0.78 -0.11 -0.55 8.37 8.68 2j4cA1 LEU 173 HA 0.17 -0.05 0.43 -0.75 4.35 4.14 2j4cA1 LEU 173 HB2 0.22 0.06 0.15 -0.04 1.64 2.04 2j4cA1 LEU 173 HB3 0.35 0.10 0.12 -0.04 1.64 2.17 2j4cA1 LEU 173 HG 0.32 0.08 -0.05 -0.04 1.64 1.94 2j4cA1 LEU 173 HD13 0.15 -0.04 0.03 -0.04 0.93 1.03 2j4cA1 LEU 173 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 2j4cA1 ALA 174 H -0.11 0.52 -0.35 -0.55 8.40 7.91 2j4cA1 ALA 174 HA -0.39 0.01 0.40 -0.75 4.34 3.61 2j4cA1 ALA 174 HB3 -0.69 0.02 -0.01 -0.04 1.41 0.69 2j4cA1 LEU 175 H -0.04 0.50 -0.10 -0.55 8.37 8.18 2j4cA1 LEU 175 HA 0.03 0.00 0.47 -0.75 4.35 4.10 2j4cA1 LEU 175 HB2 0.00 0.07 0.12 -0.04 1.64 1.80 2j4cA1 LEU 175 HB3 0.00 0.09 0.02 -0.04 1.64 1.71 2j4cA1 LEU 175 HG -0.16 0.30 -0.04 -0.04 1.64 1.69 2j4cA1 LEU 175 HD13 -0.49 -0.02 -0.11 -0.04 0.93 0.28 2j4cA1 LEU 175 HD23 -0.13 -0.03 -0.12 -0.04 0.89 0.57 2j4cA1 GLN 176 H 0.09 0.64 -0.06 -0.55 8.47 8.59 2j4cA1 GLN 176 HA 0.07 0.02 0.41 -0.75 4.36 4.10 2j4cA1 GLN 176 HB2 0.12 0.13 0.15 -0.04 2.15 2.51 2j4cA1 GLN 176 HB3 0.13 0.11 0.09 -0.04 2.02 2.31 2j4cA1 GLN 176 HG2 0.07 -0.05 -0.01 -0.04 2.40 2.37 2j4cA1 GLN 176 HG3 0.07 -0.02 0.07 -0.04 2.39 2.47 2j4cA1 GLN 176 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.98 2j4cA1 GLN 176 HE22 0.06 -0.03 0.00 -0.04 7.69 7.68 2j4cA1 TRP 177 H 0.24 0.47 -0.36 -0.55 7.97 7.78 2j4cA1 TRP 177 HA 0.01 -0.04 0.36 -0.75 4.62 4.20 2j4cA1 TRP 177 HB2 0.01 0.11 0.14 -0.04 3.23 3.44 2j4cA1 TRP 177 HB3 -0.08 0.28 0.15 -0.04 3.23 3.53 2j4cA1 TRP 177 HD1 0.07 0.03 0.01 -0.04 7.22 7.28 2j4cA1 TRP 177 HE1 0.06 -0.02 -0.07 -0.04 10.20 10.13 2j4cA1 TRP 177 HE3 -0.09 0.11 -0.38 -0.04 7.59 7.19 2j4cA1 TRP 177 HZ2 0.08 -0.01 -0.12 -0.04 7.44 7.34 2j4cA1 TRP 177 HZ3 -0.29 0.01 -0.20 -0.04 7.13 6.61 2j4cA1 TRP 177 HH2 -0.71 -0.00 -0.18 -0.04 7.19 6.26 2j4cA1 VAL 178 H 0.28 0.49 -0.15 -0.55 8.24 8.32 2j4cA1 VAL 178 HA 0.10 -0.08 0.36 -0.75 4.13 3.76 2j4cA1 VAL 178 HB 0.12 0.21 0.12 -0.04 2.12 2.52 2j4cA1 VAL 178 HG13 0.09 -0.03 -0.09 -0.04 0.97 0.91 2j4cA1 VAL 178 HG23 0.26 0.05 -0.02 -0.04 0.95 1.21 2j4cA1 GLN 179 H 0.02 0.47 -0.35 -0.55 8.47 8.08 2j4cA1 GLN 179 HA -0.01 0.04 0.54 -0.75 4.36 4.17 2j4cA1 GLN 179 HB2 0.01 0.17 0.27 -0.04 2.15 2.56 2j4cA1 GLN 179 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.91 2j4cA1 GLN 179 HG2 0.05 0.15 0.08 -0.04 2.40 2.63 2j4cA1 GLN 179 HG3 0.04 -0.09 0.02 -0.04 2.39 2.32 2j4cA1 GLN 179 HE21 0.03 0.34 0.11 -0.04 6.97 7.41 2j4cA1 GLN 179 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 2j4cA1 LYS 180 H -0.13 0.57 0.03 -0.55 8.42 8.33 2j4cA1 LYS 180 HA -0.12 0.09 0.57 -0.75 4.32 4.10 2j4cA1 LYS 180 HB2 -0.24 0.06 0.10 -0.04 1.87 1.75 2j4cA1 LYS 180 HB3 -0.17 -0.10 0.14 -0.04 1.79 1.63 2j4cA1 LYS 180 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.33 2j4cA1 LYS 180 HG3 -0.06 0.04 0.04 -0.04 1.46 1.45 2j4cA1 LYS 180 HD2 -0.02 0.10 -0.11 -0.04 1.69 1.62 2j4cA1 LYS 180 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.51 2j4cA1 LYS 180 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 2j4cA1 LYS 180 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2j4cA1 ASN 181 H -0.43 0.31 -0.28 -0.55 8.53 7.58 2j4cA1 ASN 181 HA -0.30 0.16 1.12 -0.75 4.76 4.98 2j4cA1 ASN 181 HB2 -2.11 0.19 -0.04 -0.04 2.88 0.87 2j4cA1 ASN 181 HB3 -0.70 -0.08 -0.00 -0.04 2.79 1.97 2j4cA1 ASN 181 HD21 -0.63 -0.07 -0.08 -0.04 7.03 6.22 2j4cA1 ASN 181 HD22 -1.39 0.42 0.06 -0.04 7.74 6.78 2j4cA1 ILE 182 H -0.22 0.55 0.09 -0.55 8.25 8.12 2j4cA1 ILE 182 HA 0.06 -0.00 0.32 -0.75 4.18 3.80 2j4cA1 ILE 182 HB 0.00 0.17 0.19 -0.04 1.89 2.21 2j4cA1 ILE 182 HG12 0.07 0.03 -0.12 -0.04 1.49 1.43 2j4cA1 ILE 182 HG13 0.08 -0.08 -0.09 -0.04 1.21 1.08 2j4cA1 ILE 182 HG23 0.01 0.02 -0.34 -0.04 0.93 0.58 2j4cA1 ILE 182 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 2j4cA1 ALA 183 H -0.05 0.16 -0.36 -0.55 8.40 7.60 2j4cA1 ALA 183 HA 0.01 0.36 0.48 -0.75 4.34 4.43 2j4cA1 ALA 183 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 2j4cA1 ALA 184 H -0.06 0.19 -0.17 -0.55 8.40 7.81 2j4cA1 ALA 184 HA -0.10 0.01 0.39 -0.75 4.34 3.88 2j4cA1 ALA 184 HB3 -0.22 0.01 0.08 -0.04 1.41 1.24 2j4cA1 PHE 185 H 0.30 0.28 -0.41 -0.55 8.34 7.96 2j4cA1 PHE 185 HA -0.04 0.04 0.54 -0.75 4.62 4.41 2j4cA1 PHE 185 HB2 -0.01 0.10 -0.02 -0.04 3.15 3.18 2j4cA1 PHE 185 HB3 -0.01 -0.06 0.04 -0.04 3.06 2.99 2j4cA1 PHE 185 HD2 -0.33 0.10 -0.08 -0.04 7.28 6.92 2j4cA1 PHE 185 HE2 -1.12 -0.03 -0.13 -0.04 7.38 6.05 2j4cA1 PHE 185 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 2j4cA1 GLY 186 H 0.07 0.51 -0.34 -0.55 8.43 8.12 2j4cA1 GLY 186 HA2 0.04 0.08 0.25 -0.51 4.01 3.88 2j4cA1 GLY 186 HA3 0.08 0.17 0.67 -0.51 4.01 4.42 2j4cA1 GLY 187 H 0.08 0.39 0.14 -0.55 8.43 8.49 2j4cA1 GLY 187 HA2 0.06 0.16 0.92 -0.51 4.01 4.64 2j4cA1 GLY 187 HA3 0.07 -0.02 0.08 -0.51 4.01 3.62 2j4cA1 ASN 188 H 0.03 0.83 0.07 -0.55 8.53 8.91 2j4cA1 ASN 188 HA 0.01 0.17 0.72 -0.75 4.76 4.91 2j4cA1 ASN 188 HB2 0.01 0.01 -0.19 -0.04 2.88 2.67 2j4cA1 ASN 188 HB3 0.01 0.10 -0.03 -0.04 2.79 2.83 2j4cA1 ASN 188 HD21 0.00 0.03 -0.16 -0.04 7.03 6.86 2j4cA1 ASN 188 HD22 0.00 0.10 -0.10 -0.04 7.74 7.70 2j4cA1 PRO 189 HA 0.02 0.09 0.31 -0.51 4.44 4.35 2j4cA1 PRO 189 HB2 -0.01 0.04 0.15 -0.04 2.28 2.42 2j4cA1 PRO 189 HB3 -0.02 0.11 0.18 -0.04 2.02 2.26 2j4cA1 PRO 189 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 2j4cA1 PRO 189 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2j4cA1 PRO 189 HD2 -0.00 0.05 0.27 -0.04 3.68 3.96 2j4cA1 PRO 189 HD3 -0.00 0.25 0.10 -0.04 3.65 3.96 2j4cA1 LYS 190 H 0.00 0.02 -0.91 -0.55 8.42 6.98 2j4cA1 LYS 190 HA -0.01 0.24 0.78 -0.75 4.32 4.59 2j4cA1 LYS 190 HB2 -0.00 -0.03 -0.03 -0.04 1.87 1.76 2j4cA1 LYS 190 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 2j4cA1 LYS 190 HG2 -0.00 0.09 -0.04 -0.04 1.46 1.47 2j4cA1 LYS 190 HG3 -0.00 -0.05 -0.19 -0.04 1.46 1.18 2j4cA1 LYS 190 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2j4cA1 LYS 190 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2j4cA1 LYS 190 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2j4cA1 LYS 190 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2j4cA1 SER 191 H 0.00 0.51 -0.21 -0.55 8.46 8.22 2j4cA1 SER 191 HA -0.04 0.18 0.70 -0.75 4.49 4.58 2j4cA1 SER 191 HB2 -0.02 0.02 -0.07 -0.04 3.95 3.83 2j4cA1 SER 191 HB3 -0.02 -0.02 0.18 -0.04 3.93 4.03 2j4cA1 VAL 192 H 0.01 0.19 -0.02 -0.55 8.24 7.86 2j4cA1 VAL 192 HA 0.04 0.23 1.03 -0.75 4.13 4.68 2j4cA1 VAL 192 HB 0.09 -0.03 0.16 -0.04 2.12 2.30 2j4cA1 VAL 192 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.91 2j4cA1 VAL 192 HG23 0.05 -0.00 -0.13 -0.04 0.95 0.83 2j4cA1 THR 193 H 0.04 0.95 0.41 -0.55 8.28 9.13 2j4cA1 THR 193 HA 0.13 0.23 1.13 -0.75 4.39 5.13 2j4cA1 THR 193 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 2j4cA1 THR 193 HG23 0.16 -0.02 -0.45 -0.04 1.22 0.87 2j4cA1 LEU 194 H 0.20 0.54 0.27 -0.55 8.37 8.82 2j4cA1 LEU 194 HA 0.16 0.19 0.80 -0.75 4.35 4.74 2j4cA1 LEU 194 HB2 -0.08 -0.06 0.14 -0.04 1.64 1.59 2j4cA1 LEU 194 HB3 -0.12 -0.03 0.03 -0.04 1.64 1.49 2j4cA1 LEU 194 HG -0.18 0.08 -0.02 -0.04 1.64 1.48 2j4cA1 LEU 194 HD13 -1.01 -0.00 -0.10 -0.04 0.93 -0.23 2j4cA1 LEU 194 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.61 2j4cA1 PHE 195 H 0.50 0.86 0.41 -0.55 8.34 9.56 2j4cA1 PHE 195 HA 0.06 0.26 0.78 -0.75 4.62 4.97 2j4cA1 PHE 195 HB2 0.33 -0.08 0.07 -0.04 3.15 3.43 2j4cA1 PHE 195 HB3 0.21 0.07 -0.16 -0.04 3.06 3.14 2j4cA1 PHE 195 HD2 0.41 0.11 -0.18 -0.04 7.28 7.58 2j4cA1 PHE 195 HE2 -0.15 0.01 -0.32 -0.04 7.38 6.88 2j4cA1 PHE 195 HZ -0.35 0.01 -0.14 -0.04 7.32 6.80 2j4cA1 GLY 196 H -0.06 0.47 0.28 -0.55 8.43 8.58 2j4cA1 GLY 196 HA2 -1.90 0.03 0.42 -0.51 4.01 2.05 2j4cA1 GLY 196 HA3 -0.65 0.17 0.20 -0.51 4.01 3.22 2j4cA1 GLU 197 H -0.75 0.30 0.18 -0.55 8.60 7.79 2j4cA1 GLU 197 HA -0.03 0.50 1.05 -0.75 4.29 5.06 2j4cA1 GLU 197 HB2 0.34 0.04 -0.07 -0.04 2.09 2.36 2j4cA1 GLU 197 HB3 0.11 -0.06 0.10 -0.04 1.99 2.10 2j4cA1 GLU 197 HG2 -0.00 0.21 0.05 -0.04 2.34 2.56 2j4cA1 GLU 197 HG3 0.06 -0.10 -0.00 -0.04 2.34 2.26 2j4cA1 SER 198 H 0.04 0.70 0.31 -0.55 8.46 8.96 2j4cA1 SER 198 HA 0.29 0.59 0.62 -0.75 4.49 5.23 2j4cA1 SER 198 HB2 -0.06 -0.01 -0.00 -0.04 3.95 3.83 2j4cA1 SER 198 HB3 -0.09 -0.31 0.37 -0.04 3.93 3.86 2j4cA1 ALA 199 H -0.18 -0.03 0.37 -0.55 8.40 8.01 2j4cA1 ALA 199 HA 0.22 0.14 0.43 -0.75 4.34 4.37 2j4cA1 ALA 199 HB3 -0.94 0.02 0.17 -0.04 1.41 0.63 2j4cA1 GLY 200 H -0.17 0.52 -0.46 -0.55 8.43 7.78 2j4cA1 GLY 200 HA2 -0.31 0.18 0.46 -0.51 4.01 3.83 2j4cA1 GLY 200 HA3 -0.40 0.27 0.16 -0.51 4.01 3.52 2j4cA1 ALA 201 H -0.11 0.08 -0.85 -0.55 8.40 6.96 2j4cA1 ALA 201 HA -0.12 0.13 0.31 -0.75 4.34 3.90 2j4cA1 ALA 201 HB3 -0.03 0.06 -0.18 -0.04 1.41 1.22 2j4cA1 ALA 202 H 0.07 0.55 -0.37 -0.55 8.40 8.10 2j4cA1 ALA 202 HA -0.10 -0.14 0.03 -0.75 4.34 3.37 2j4cA1 ALA 202 HB3 0.11 0.01 -0.13 -0.04 1.41 1.36 2j4cA1 SER 203 H -0.02 0.20 -0.83 -0.55 8.46 7.26 2j4cA1 SER 203 HA 0.04 0.03 0.39 -0.75 4.49 4.20 2j4cA1 SER 203 HB2 -0.16 0.14 0.17 -0.04 3.95 4.06 2j4cA1 SER 203 HB3 -0.10 -0.02 -0.05 -0.04 3.93 3.71 2j4cA1 VAL 204 H -0.08 0.61 -0.13 -0.55 8.24 8.09 2j4cA1 VAL 204 HA 0.04 0.04 0.27 -0.75 4.13 3.72 2j4cA1 VAL 204 HB -0.09 0.02 0.10 -0.04 2.12 2.12 2j4cA1 VAL 204 HG13 -0.04 0.02 -0.29 -0.04 0.97 0.62 2j4cA1 VAL 204 HG23 -0.12 0.03 -0.16 -0.04 0.95 0.66 2j4cA1 SER 205 H -0.09 0.68 -0.24 -0.55 8.46 8.26 2j4cA1 SER 205 HA 0.01 0.09 0.26 -0.75 4.49 4.10 2j4cA1 SER 205 HB2 -0.43 -0.01 0.07 -0.04 3.95 3.53 2j4cA1 SER 205 HB3 -0.47 0.09 0.08 -0.04 3.93 3.58 2j4cA1 LEU 206 H 0.04 0.44 -0.59 -0.55 8.37 7.71 2j4cA1 LEU 206 HA -0.03 0.02 0.56 -0.75 4.35 4.14 2j4cA1 LEU 206 HB2 -0.01 0.19 0.16 -0.04 1.64 1.95 2j4cA1 LEU 206 HB3 0.19 -0.09 0.06 -0.04 1.64 1.75 2j4cA1 LEU 206 HG 0.06 0.12 0.04 -0.04 1.64 1.82 2j4cA1 LEU 206 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.80 2j4cA1 LEU 206 HD23 -0.18 -0.02 -0.03 -0.04 0.89 0.62 2j4cA1 HIS 207 H 0.05 0.59 -0.12 -0.55 8.41 8.39 2j4cA1 HIS 207 HA -0.03 -0.02 0.54 -0.75 4.63 4.37 2j4cA1 HIS 207 HB2 -0.31 0.17 0.09 -0.04 3.26 3.17 2j4cA1 HIS 207 HB3 -0.43 0.03 -0.02 -0.04 3.20 2.74 2j4cA1 HIS 207 HD2 -0.15 -0.06 -0.36 -0.04 6.97 6.36 2j4cA1 HIS 207 HE1 0.10 0.02 -0.04 -0.04 7.75 7.78 2j4cA1 LEU 208 H 0.18 0.25 -0.49 -0.55 8.37 7.76 2j4cA1 LEU 208 HA 0.48 0.14 0.47 -0.75 4.35 4.69 2j4cA1 LEU 208 HB2 0.31 0.20 0.06 -0.04 1.64 2.17 2j4cA1 LEU 208 HB3 0.43 0.03 -0.04 -0.04 1.64 2.02 2j4cA1 LEU 208 HG 0.28 0.03 -0.17 -0.04 1.64 1.73 2j4cA1 LEU 208 HD13 0.14 -0.03 -0.13 -0.04 0.93 0.86 2j4cA1 LEU 208 HD23 0.51 0.04 -0.18 -0.04 0.89 1.22 2j4cA1 LEU 209 H 0.07 0.10 -0.34 -0.55 8.37 7.66 2j4cA1 LEU 209 HA 0.10 0.23 0.78 -0.75 4.35 4.71 2j4cA1 LEU 209 HB2 -0.17 0.02 0.11 -0.04 1.64 1.56 2j4cA1 LEU 209 HB3 -0.13 -0.08 0.10 -0.04 1.64 1.49 2j4cA1 LEU 209 HG -0.06 0.14 0.01 -0.04 1.64 1.70 2j4cA1 LEU 209 HD13 -0.99 -0.05 -0.01 -0.04 0.93 -0.16 2j4cA1 LEU 209 HD23 0.19 0.01 -0.20 -0.04 0.89 0.85 2j4cA1 SER 210 H -0.15 0.27 -0.10 -0.55 8.46 7.93 2j4cA1 SER 210 HA -0.32 0.23 0.77 -0.75 4.49 4.42 2j4cA1 SER 210 HB2 -1.51 0.04 0.13 -0.04 3.95 2.58 2j4cA1 SER 210 HB3 -0.65 -0.06 0.20 -0.04 3.93 3.37 2j4cA1 PRO 211 HA 0.04 0.09 0.35 -0.51 4.44 4.41 2j4cA1 PRO 211 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 2j4cA1 PRO 211 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 2j4cA1 PRO 211 HG2 -0.05 -0.02 0.08 -0.04 2.03 2.00 2j4cA1 PRO 211 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 2j4cA1 PRO 211 HD2 -0.21 0.25 0.35 -0.04 3.68 4.04 2j4cA1 PRO 211 HD3 -0.10 0.23 0.33 -0.04 3.65 4.07 2j4cA1 GLY 212 H -0.10 0.13 -0.36 -0.55 8.43 7.56 2j4cA1 GLY 212 HA2 0.07 0.09 0.44 -0.51 4.01 4.10 2j4cA1 GLY 212 HA3 0.07 0.00 0.25 -0.51 4.01 3.82 2j4cA1 SER 213 H 0.04 0.53 -0.20 -0.55 8.46 8.28 2j4cA1 SER 213 HA 0.18 0.12 0.79 -0.75 4.49 4.82 2j4cA1 SER 213 HB2 0.26 0.38 0.12 -0.04 3.95 4.67 2j4cA1 SER 213 HB3 0.17 -0.05 0.10 -0.04 3.93 4.11 2j4cA1 HIS 214 H 0.20 0.20 -0.33 -0.55 8.41 7.93 2j4cA1 HIS 214 HA 0.09 0.13 0.28 -0.75 4.63 4.37 2j4cA1 HIS 214 HB2 0.02 0.02 0.10 -0.04 3.26 3.37 2j4cA1 HIS 214 HB3 0.01 -0.03 0.10 -0.04 3.20 3.23 2j4cA1 HIS 214 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 2j4cA1 HIS 214 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.67 2j4cA1 SER 215 H 0.16 0.08 -0.23 -0.55 8.46 7.93 2j4cA1 SER 215 HA 0.03 0.23 0.72 -0.75 4.49 4.73 2j4cA1 SER 215 HB2 0.06 0.01 0.10 -0.04 3.95 4.07 2j4cA1 SER 215 HB3 0.11 -0.05 0.04 -0.04 3.93 3.99 2j4cA1 LEU 216 H 0.16 0.22 -0.40 -0.55 8.37 7.80 2j4cA1 LEU 216 HA 0.09 0.08 0.52 -0.75 4.35 4.29 2j4cA1 LEU 216 HB2 0.21 0.11 0.04 -0.04 1.64 1.96 2j4cA1 LEU 216 HB3 0.10 -0.10 -0.02 -0.04 1.64 1.59 2j4cA1 LEU 216 HG 0.13 -0.06 -0.01 -0.04 1.64 1.66 2j4cA1 LEU 216 HD13 0.12 -0.02 0.06 -0.04 0.93 1.05 2j4cA1 LEU 216 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 2j4cA1 PHE 217 H 0.03 0.39 -0.27 -0.55 8.34 7.94 2j4cA1 PHE 217 HA -0.01 0.05 0.60 -0.75 4.62 4.51 2j4cA1 PHE 217 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.05 2j4cA1 PHE 217 HB3 -0.03 -0.02 -0.35 -0.04 3.06 2.62 2j4cA1 PHE 217 HD2 -0.00 0.11 -0.16 -0.04 7.28 7.18 2j4cA1 PHE 217 HE2 0.04 0.01 -0.34 -0.04 7.38 7.04 2j4cA1 PHE 217 HZ 0.08 -0.07 -0.42 -0.04 7.32 6.87 2j4cA1 THR 218 H 0.07 0.63 0.34 -0.55 8.28 8.77 2j4cA1 THR 218 HA -0.20 0.17 0.86 -0.75 4.39 4.47 2j4cA1 THR 218 HB -0.05 0.05 0.18 -0.04 4.32 4.46 2j4cA1 THR 218 HG23 -0.09 -0.00 -0.08 -0.04 1.22 1.01 2j4cA1 ARG 219 H 0.04 0.27 0.34 -0.55 8.46 8.56 2j4cA1 ARG 219 HA 0.07 0.27 0.95 -0.75 4.34 4.88 2j4cA1 ARG 219 HB2 -0.19 -0.01 0.03 -0.04 1.90 1.70 2j4cA1 ARG 219 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.72 2j4cA1 ARG 219 HG2 -0.07 -0.02 0.13 -0.04 1.67 1.66 2j4cA1 ARG 219 HG3 -0.17 -0.01 -0.18 -0.04 1.67 1.27 2j4cA1 ARG 219 HD2 -1.68 -0.05 -0.08 -0.04 3.22 1.37 2j4cA1 ARG 219 HD3 -0.43 -0.08 0.05 -0.04 3.22 2.72 2j4cA1 ALA 220 H 0.32 0.42 0.25 -0.55 8.40 8.85 2j4cA1 ALA 220 HA 0.22 0.28 0.91 -0.75 4.34 5.00 2j4cA1 ALA 220 HB3 0.21 0.00 -0.15 -0.04 1.41 1.43 2j4cA1 ILE 221 H 0.14 0.72 0.37 -0.55 8.25 8.94 2j4cA1 ILE 221 HA -0.15 0.23 1.06 -0.75 4.18 4.56 2j4cA1 ILE 221 HB 0.29 -0.10 0.19 -0.04 1.89 2.23 2j4cA1 ILE 221 HG12 -0.43 0.03 -0.12 -0.04 1.49 0.93 2j4cA1 ILE 221 HG13 0.16 0.05 -0.32 -0.04 1.21 1.05 2j4cA1 ILE 221 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.64 2j4cA1 ILE 221 HD13 -0.34 0.00 -0.12 -0.04 0.88 0.39 2j4cA1 LEU 222 H -0.06 0.70 0.36 -0.55 8.37 8.82 2j4cA1 LEU 222 HA -0.03 0.15 1.12 -0.75 4.35 4.85 2j4cA1 LEU 222 HB2 -0.13 -0.05 0.26 -0.04 1.64 1.67 2j4cA1 LEU 222 HB3 -0.15 0.16 0.11 -0.04 1.64 1.72 2j4cA1 LEU 222 HG -0.17 0.06 -0.04 -0.04 1.64 1.44 2j4cA1 LEU 222 HD13 -0.06 0.00 -0.49 -0.04 0.93 0.34 2j4cA1 LEU 222 HD23 -0.55 -0.00 -0.02 -0.04 0.89 0.28 2j4cA1 GLN 223 H 0.09 0.65 0.26 -0.55 8.47 8.92 2j4cA1 GLN 223 HA 0.19 0.12 0.90 -0.75 4.36 4.81 2j4cA1 GLN 223 HB2 0.23 -0.04 0.18 -0.04 2.15 2.47 2j4cA1 GLN 223 HB3 0.30 -0.12 -0.02 -0.04 2.02 2.15 2j4cA1 GLN 223 HG2 0.70 0.02 -0.18 -0.04 2.40 2.89 2j4cA1 GLN 223 HG3 0.43 0.08 -0.17 -0.04 2.39 2.69 2j4cA1 GLN 223 HE21 0.47 0.03 -0.16 -0.04 6.97 7.27 2j4cA1 GLN 223 HE22 0.36 -0.14 -0.12 -0.04 7.69 7.75 2j4cA1 SER 224 H 0.00 0.64 0.27 -0.55 8.46 8.83 2j4cA1 SER 224 HA 0.10 0.10 0.48 -0.75 4.49 4.43 2j4cA1 SER 224 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.02 2j4cA1 SER 224 HB3 0.01 0.02 0.26 -0.04 3.93 4.17 2j4cA1 GLY 225 H 0.06 0.26 -0.09 -0.55 8.43 8.12 2j4cA1 GLY 225 HA2 0.32 0.05 0.37 -0.51 4.01 4.24 2j4cA1 GLY 225 HA3 0.27 0.14 0.45 -0.51 4.01 4.35 2j4cA1 SER 226 H -0.26 0.35 0.12 -0.55 8.46 8.13 2j4cA1 SER 226 HA -0.46 0.20 0.34 -0.75 4.49 3.82 2j4cA1 SER 226 HB2 -0.83 -0.03 -0.06 -0.04 3.95 2.99 2j4cA1 SER 226 HB3 -0.64 0.16 -0.06 -0.04 3.93 3.34 2j4cA1 PHE 227 H -0.45 0.25 0.05 -0.55 8.34 7.64 2j4cA1 PHE 227 HA -0.29 0.08 0.35 -0.75 4.62 4.00 2j4cA1 PHE 227 HB2 -0.13 0.02 -0.00 -0.04 3.15 2.99 2j4cA1 PHE 227 HB3 -0.13 0.11 0.01 -0.04 3.06 3.00 2j4cA1 PHE 227 HD2 -0.08 -0.02 -0.44 -0.04 7.28 6.70 2j4cA1 PHE 227 HE2 0.21 0.04 -0.29 -0.04 7.38 7.30 2j4cA1 PHE 227 HZ 0.14 0.05 -0.10 -0.04 7.32 7.37 2j4cA1 ASN 228 H -0.84 0.03 -0.46 -0.55 8.53 6.71 2j4cA1 ASN 228 HA -0.09 0.13 0.42 -0.75 4.76 4.47 2j4cA1 ASN 228 HB2 -0.13 0.05 0.07 -0.04 2.88 2.83 2j4cA1 ASN 228 HB3 -0.37 0.00 -0.05 -0.04 2.79 2.32 2j4cA1 ASN 228 HD21 -0.05 0.33 0.09 -0.04 7.03 7.36 2j4cA1 ASN 228 HD22 -0.07 0.02 -0.05 -0.04 7.74 7.60 2j4cA1 ALA 229 H -0.57 0.24 -0.67 -0.55 8.40 6.85 2j4cA1 ALA 229 HA -0.53 0.18 0.58 -0.75 4.34 3.82 2j4cA1 ALA 229 HB3 -1.35 -0.03 0.15 -0.04 1.41 0.14 2j4cA1 PRO 230 HA -0.21 0.08 0.36 -0.51 4.44 4.16 2j4cA1 PRO 230 HB2 -0.35 -0.03 0.03 -0.04 2.28 1.89 2j4cA1 PRO 230 HB3 -0.17 0.03 0.07 -0.04 2.02 1.91 2j4cA1 PRO 230 HG2 -1.67 0.01 -0.07 -0.04 2.03 0.26 2j4cA1 PRO 230 HG3 -0.66 0.07 0.11 -0.04 2.03 1.50 2j4cA1 PRO 230 HD2 -0.67 0.04 0.30 -0.04 3.68 3.31 2j4cA1 PRO 230 HD3 -0.55 0.19 0.33 -0.04 3.65 3.58 2j4cA1 TRP 231 H -0.78 0.03 -0.32 -0.55 7.97 6.36 2j4cA1 TRP 231 HA -0.12 0.20 0.66 -0.75 4.62 4.60 2j4cA1 TRP 231 HB2 -0.11 0.00 0.05 -0.04 3.23 3.13 2j4cA1 TRP 231 HB3 -0.22 0.07 0.06 -0.04 3.23 3.09 2j4cA1 TRP 231 HD1 -0.58 0.01 0.05 -0.04 7.22 6.66 2j4cA1 TRP 231 HE1 -1.06 0.16 0.00 -0.04 10.20 9.26 2j4cA1 TRP 231 HE3 0.08 0.10 -0.51 -0.04 7.59 7.23 2j4cA1 TRP 231 HZ2 0.09 0.00 0.02 -0.04 7.44 7.51 2j4cA1 TRP 231 HZ3 0.11 -0.02 -0.07 -0.04 7.13 7.10 2j4cA1 TRP 231 HH2 -0.02 -0.01 -0.51 -0.04 7.19 6.61 2j4cA1 ALA 232 H -0.91 0.35 -0.20 -0.55 8.40 7.09 2j4cA1 ALA 232 HA 0.12 -0.01 0.41 -0.75 4.34 4.10 2j4cA1 ALA 232 HB3 -0.63 0.04 0.08 -0.04 1.41 0.86 2j4cA1 VAL 233 H -0.16 0.27 -0.16 -0.55 8.24 7.65 2j4cA1 VAL 233 HA -0.16 0.29 1.10 -0.75 4.13 4.61 2j4cA1 VAL 233 HB -0.06 -0.04 -0.03 -0.04 2.12 1.95 2j4cA1 VAL 233 HG13 -0.06 0.00 -0.23 -0.04 0.97 0.64 2j4cA1 VAL 233 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 2j4cA1 THR 234 H -0.10 0.79 0.23 -0.55 8.28 8.66 2j4cA1 THR 234 HA -0.04 0.08 0.72 -0.75 4.39 4.40 2j4cA1 THR 234 HB -0.05 0.07 0.03 -0.04 4.32 4.32 2j4cA1 THR 234 HG23 -0.06 0.03 -0.09 -0.04 1.22 1.07 2j4cA1 SER 235 H -0.00 0.10 0.15 -0.55 8.46 8.17 2j4cA1 SER 235 HA 0.01 0.13 0.45 -0.75 4.49 4.33 2j4cA1 SER 235 HB2 0.04 -0.08 0.21 -0.04 3.95 4.09 2j4cA1 SER 235 HB3 0.02 0.18 0.16 -0.04 3.93 4.24 2j4cA1 LEU 236 H 0.04 0.15 0.20 -0.55 8.37 8.22 2j4cA1 LEU 236 HA 0.02 0.18 0.50 -0.75 4.35 4.30 2j4cA1 LEU 236 HB2 0.03 0.01 0.20 -0.04 1.64 1.84 2j4cA1 LEU 236 HB3 0.06 -0.04 0.12 -0.04 1.64 1.74 2j4cA1 LEU 236 HG 0.02 0.09 0.08 -0.04 1.64 1.79 2j4cA1 LEU 236 HD13 0.03 0.00 0.00 -0.04 0.93 0.93 2j4cA1 LEU 236 HD23 0.02 0.01 0.06 -0.04 0.89 0.93 2j4cA1 TYR 237 H 0.15 0.04 -0.03 -0.55 8.29 7.90 2j4cA1 TYR 237 HA -0.00 0.13 0.46 -0.75 4.56 4.39 2j4cA1 TYR 237 HB2 -0.00 0.03 0.13 -0.04 3.06 3.18 2j4cA1 TYR 237 HB3 -0.01 -0.09 0.16 -0.04 2.98 3.00 2j4cA1 TYR 237 HD2 -0.00 -0.00 -0.08 -0.04 7.15 7.02 2j4cA1 TYR 237 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 2j4cA1 GLU 238 H 0.20 0.06 -0.04 -0.55 8.60 8.28 2j4cA1 GLU 238 HA 0.09 0.06 0.35 -0.75 4.29 4.03 2j4cA1 GLU 238 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2j4cA1 GLU 238 HB3 -0.01 0.12 0.06 -0.04 1.99 2.12 2j4cA1 GLU 238 HG2 0.10 0.06 0.09 -0.04 2.34 2.54 2j4cA1 GLU 238 HG3 0.11 -0.13 0.13 -0.04 2.34 2.41 2j4cA1 ALA 239 H -0.00 0.26 -0.67 -0.55 8.40 7.43 2j4cA1 ALA 239 HA -0.06 0.07 0.44 -0.75 4.34 4.03 2j4cA1 ALA 239 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 2j4cA1 ARG 240 H -0.06 0.44 0.07 -0.55 8.46 8.36 2j4cA1 ARG 240 HA -0.03 0.11 0.51 -0.75 4.34 4.17 2j4cA1 ARG 240 HB2 -0.06 0.08 0.22 -0.04 1.90 2.09 2j4cA1 ARG 240 HB3 -0.17 -0.01 0.20 -0.04 1.80 1.78 2j4cA1 ARG 240 HG2 -0.10 -0.04 -0.03 -0.04 1.67 1.46 2j4cA1 ARG 240 HG3 -0.06 -0.04 0.09 -0.04 1.67 1.62 2j4cA1 ARG 240 HD2 -0.03 0.04 0.07 -0.04 3.22 3.27 2j4cA1 ARG 240 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.17 2j4cA1 ASN 241 H -0.23 0.61 -0.05 -0.55 8.53 8.31 2j4cA1 ASN 241 HA -0.15 -0.00 0.44 -0.75 4.76 4.30 2j4cA1 ASN 241 HB2 -0.42 -0.01 0.06 -0.04 2.88 2.48 2j4cA1 ASN 241 HB3 -0.10 0.09 0.10 -0.04 2.79 2.84 2j4cA1 ASN 241 HD21 0.03 -0.02 0.00 -0.04 7.03 7.00 2j4cA1 ASN 241 HD22 0.01 0.08 -0.01 -0.04 7.74 7.78 2j4cA1 ARG 242 H -0.08 0.58 -0.09 -0.55 8.46 8.31 2j4cA1 ARG 242 HA -0.01 0.04 0.43 -0.75 4.34 4.05 2j4cA1 ARG 242 HB2 -0.23 0.12 0.23 -0.04 1.90 1.98 2j4cA1 ARG 242 HB3 -0.39 -0.10 0.06 -0.04 1.80 1.33 2j4cA1 ARG 242 HG2 -0.12 0.03 -0.01 -0.04 1.67 1.52 2j4cA1 ARG 242 HG3 -0.10 0.12 0.23 -0.04 1.67 1.87 2j4cA1 ARG 242 HD2 -0.27 -0.00 -0.02 -0.04 3.22 2.88 2j4cA1 ARG 242 HD3 -0.40 0.05 0.06 -0.04 3.22 2.88 2j4cA1 THR 243 H 0.04 0.72 -0.01 -0.55 8.28 8.48 2j4cA1 THR 243 HA 0.25 -0.01 0.50 -0.75 4.39 4.37 2j4cA1 THR 243 HB 0.02 0.04 0.24 -0.04 4.32 4.58 2j4cA1 THR 243 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.97 2j4cA1 LEU 244 H 0.00 0.64 -0.10 -0.55 8.37 8.37 2j4cA1 LEU 244 HA 0.00 -0.00 0.46 -0.75 4.35 4.05 2j4cA1 LEU 244 HB2 -0.03 0.17 0.21 -0.04 1.64 1.95 2j4cA1 LEU 244 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.55 2j4cA1 LEU 244 HG -0.03 0.17 0.16 -0.04 1.64 1.89 2j4cA1 LEU 244 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 2j4cA1 LEU 244 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 2j4cA1 ASN 245 H 0.03 0.62 -0.08 -0.55 8.53 8.56 2j4cA1 ASN 245 HA 0.04 -0.04 0.48 -0.75 4.76 4.49 2j4cA1 ASN 245 HB2 0.06 0.10 0.20 -0.04 2.88 3.19 2j4cA1 ASN 245 HB3 0.07 -0.02 -0.00 -0.04 2.79 2.80 2j4cA1 ASN 245 HD21 0.03 -0.12 -0.02 -0.04 7.03 6.87 2j4cA1 ASN 245 HD22 0.04 0.31 0.06 -0.04 7.74 8.11 2j4cA1 LEU 246 H 0.13 0.59 -0.18 -0.55 8.37 8.36 2j4cA1 LEU 246 HA 0.14 0.02 0.38 -0.75 4.35 4.14 2j4cA1 LEU 246 HB2 0.30 0.05 0.13 -0.04 1.64 2.08 2j4cA1 LEU 246 HB3 0.11 0.17 0.12 -0.04 1.64 1.99 2j4cA1 LEU 246 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 2j4cA1 LEU 246 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.94 2j4cA1 LEU 246 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 2j4cA1 ALA 247 H 0.04 0.38 -0.40 -0.55 8.40 7.88 2j4cA1 ALA 247 HA 0.01 0.05 0.30 -0.75 4.34 3.95 2j4cA1 ALA 247 HB3 0.00 0.10 -0.01 -0.04 1.41 1.45 2j4cA1 LYS 248 H 0.02 0.65 -0.00 -0.55 8.42 8.54 2j4cA1 LYS 248 HA 0.01 -0.11 0.35 -0.75 4.32 3.82 2j4cA1 LYS 248 HB2 0.02 0.01 0.15 -0.04 1.87 2.00 2j4cA1 LYS 248 HB3 0.03 0.17 0.21 -0.04 1.79 2.15 2j4cA1 LYS 248 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 2j4cA1 LYS 248 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 2j4cA1 LYS 248 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2j4cA1 LYS 248 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 2j4cA1 LYS 248 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2j4cA1 LYS 248 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2j4cA1 LEU 249 H 0.04 0.69 -0.09 -0.55 8.37 8.47 2j4cA1 LEU 249 HA 0.00 -0.03 0.37 -0.75 4.35 3.94 2j4cA1 LEU 249 HB2 0.07 0.10 0.10 -0.04 1.64 1.87 2j4cA1 LEU 249 HB3 0.02 -0.08 0.06 -0.04 1.64 1.60 2j4cA1 LEU 249 HG 0.07 0.22 0.08 -0.04 1.64 1.97 2j4cA1 LEU 249 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.95 2j4cA1 LEU 249 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2j4cA1 THR 250 H 0.03 0.53 -0.32 -0.55 8.28 7.97 2j4cA1 THR 250 HA 0.02 0.08 0.78 -0.75 4.39 4.52 2j4cA1 THR 250 HB 0.03 -0.10 0.12 -0.04 4.32 4.33 2j4cA1 THR 250 HG23 0.05 0.05 -0.02 -0.04 1.22 1.26 2j4cA1 GLY 251 H 0.01 0.67 -0.22 -0.55 8.43 8.35 2j4cA1 GLY 251 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2j4cA1 GLY 251 HA3 0.01 -0.00 0.46 -0.51 4.01 3.97 2j4cA1 CYS 252 H 0.01 0.70 -0.17 -0.55 8.50 8.50 2j4cA1 CYS 252 HA 0.01 0.19 0.67 -0.75 4.58 4.70 2j4cA1 CYS 252 HB2 0.01 0.04 0.03 -0.04 2.97 3.01 2j4cA1 CYS 252 HB3 0.00 0.00 0.11 -0.04 2.97 3.05 2j4cA1 SER 253 H 0.01 0.10 -0.45 -0.55 8.46 7.58 2j4cA1 SER 253 HA -0.00 0.02 0.40 -0.75 4.49 4.16 2j4cA1 SER 253 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2j4cA1 SER 253 HB3 0.00 0.02 -0.03 -0.04 3.93 3.87 2j4cA1 ARG 254 H -0.00 0.20 0.27 -0.55 8.46 8.37 2j4cA1 ARG 254 HA -0.00 0.17 0.68 -0.75 4.34 4.44 2j4cA1 ARG 254 HB2 -0.00 0.07 -0.04 -0.04 1.90 1.88 2j4cA1 ARG 254 HB3 -0.00 -0.30 0.05 -0.04 1.80 1.50 2j4cA1 ARG 254 HG2 0.00 -0.03 -0.20 -0.04 1.67 1.39 2j4cA1 ARG 254 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 2j4cA1 ARG 254 HD2 0.00 0.19 -0.36 -0.04 3.22 3.01 2j4cA1 ARG 254 HD3 0.00 0.23 -0.70 -0.04 3.22 2.71 2j4cA1 GLU 255 H -0.00 0.15 0.11 -0.55 8.60 8.31 2j4cA1 GLU 255 HA -0.00 0.27 0.90 -0.75 4.29 4.70 2j4cA1 GLU 255 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 2j4cA1 GLU 255 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.97 2j4cA1 GLU 255 HG2 -0.00 -0.06 0.00 -0.04 2.34 2.24 2j4cA1 GLU 255 HG3 -0.00 0.00 -0.12 -0.04 2.34 2.18 2j4cA1 ASN 256 H -0.00 0.08 -0.11 -0.55 8.53 7.95 2j4cA1 ASN 256 HA -0.00 0.23 0.82 -0.75 4.76 5.05 2j4cA1 ASN 256 HB2 -0.00 0.08 0.03 -0.04 2.88 2.95 2j4cA1 ASN 256 HB3 -0.00 -0.03 0.18 -0.04 2.79 2.90 2j4cA1 ASN 256 HD21 0.00 0.05 -0.00 -0.04 7.03 7.03 2j4cA1 ASN 256 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2j4cA1 GLU 257 H -0.01 0.31 -0.03 -0.55 8.60 8.32 2j4cA1 GLU 257 HA -0.02 0.10 0.29 -0.75 4.29 3.91 2j4cA1 GLU 257 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 2j4cA1 GLU 257 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 2j4cA1 GLU 257 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2j4cA1 GLU 257 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.36 2j4cA1 THR 258 H -0.01 0.10 -0.25 -0.55 8.28 7.57 2j4cA1 THR 258 HA -0.01 0.10 0.30 -0.75 4.39 4.03 2j4cA1 THR 258 HB -0.00 -0.02 -0.03 -0.04 4.32 4.22 2j4cA1 THR 258 HG23 0.00 0.02 -0.01 -0.04 1.22 1.18 2j4cA1 GLU 259 H -0.01 0.67 -0.28 -0.55 8.60 8.44 2j4cA1 GLU 259 HA 0.00 0.08 0.71 -0.75 4.29 4.33 2j4cA1 GLU 259 HB2 -0.00 0.02 0.15 -0.04 2.09 2.23 2j4cA1 GLU 259 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 2j4cA1 GLU 259 HG2 0.00 0.04 -0.01 -0.04 2.34 2.34 2j4cA1 GLU 259 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 2j4cA1 ILE 260 H -0.01 0.28 0.00 -0.55 8.25 7.97 2j4cA1 ILE 260 HA -0.01 0.25 0.42 -0.75 4.18 4.08 2j4cA1 ILE 260 HB -0.03 0.15 0.12 -0.04 1.89 2.08 2j4cA1 ILE 260 HG12 -0.01 -0.11 0.18 -0.04 1.49 1.50 2j4cA1 ILE 260 HG13 -0.01 -0.13 -0.21 -0.04 1.21 0.81 2j4cA1 ILE 260 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 2j4cA1 ILE 260 HD13 -0.01 0.07 0.01 -0.04 0.88 0.91 2j4cA1 ILE 261 H -0.03 0.28 -0.62 -0.55 8.25 7.33 2j4cA1 ILE 261 HA -0.11 0.10 0.43 -0.75 4.18 3.84 2j4cA1 ILE 261 HB -0.02 0.11 0.01 -0.04 1.89 1.95 2j4cA1 ILE 261 HG12 -0.07 0.07 -0.16 -0.04 1.49 1.29 2j4cA1 ILE 261 HG13 -0.07 -0.06 -0.22 -0.04 1.21 0.82 2j4cA1 ILE 261 HG23 -0.01 -0.00 -0.25 -0.04 0.93 0.63 2j4cA1 ILE 261 HD13 -0.27 0.02 -0.21 -0.04 0.88 0.39 2j4cA1 LYS 262 H 0.01 0.25 -0.00 -0.55 8.42 8.13 2j4cA1 LYS 262 HA 0.05 0.10 0.47 -0.75 4.32 4.19 2j4cA1 LYS 262 HB2 0.02 0.08 0.22 -0.04 1.87 2.15 2j4cA1 LYS 262 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 2j4cA1 LYS 262 HG2 0.03 -0.01 0.09 -0.04 1.46 1.52 2j4cA1 LYS 262 HG3 0.03 0.04 0.06 -0.04 1.46 1.56 2j4cA1 LYS 262 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2j4cA1 LYS 262 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2j4cA1 LYS 262 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2j4cA1 LYS 262 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2j4cA1 CYS 263 H 0.02 0.63 -0.24 -0.55 8.50 8.36 2j4cA1 CYS 263 HA 0.02 0.01 0.44 -0.75 4.58 4.31 2j4cA1 CYS 263 HB2 0.01 -0.07 0.04 -0.04 2.97 2.91 2j4cA1 CYS 263 HB3 0.01 0.18 0.07 -0.04 2.97 3.19 2j4cA1 LEU 264 H 0.05 0.25 -0.64 -0.55 8.37 7.48 2j4cA1 LEU 264 HA 0.09 0.04 0.52 -0.75 4.35 4.24 2j4cA1 LEU 264 HB2 0.01 0.19 0.19 -0.04 1.64 2.00 2j4cA1 LEU 264 HB3 0.29 -0.06 -0.06 -0.04 1.64 1.77 2j4cA1 LEU 264 HG -0.01 0.11 -0.01 -0.04 1.64 1.70 2j4cA1 LEU 264 HD13 -0.21 -0.03 -0.11 -0.04 0.93 0.55 2j4cA1 LEU 264 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.81 2j4cA1 ARG 265 H 0.13 0.32 -0.11 -0.55 8.46 8.24 2j4cA1 ARG 265 HA 0.08 0.05 0.43 -0.75 4.34 4.14 2j4cA1 ARG 265 HB2 0.07 -0.01 0.06 -0.04 1.90 1.97 2j4cA1 ARG 265 HB3 0.04 0.10 0.11 -0.04 1.80 2.01 2j4cA1 ARG 265 HG2 0.32 -0.01 -0.05 -0.04 1.67 1.90 2j4cA1 ARG 265 HG3 0.15 0.05 -0.00 -0.04 1.67 1.82 2j4cA1 ARG 265 HD2 0.06 -0.13 0.08 -0.04 3.22 3.18 2j4cA1 ARG 265 HD3 0.10 0.20 -0.00 -0.04 3.22 3.48 2j4cA1 ASN 266 H 0.06 0.16 -0.63 -0.55 8.53 7.57 2j4cA1 ASN 266 HA 0.02 0.10 0.76 -0.75 4.76 4.88 2j4cA1 ASN 266 HB2 0.03 0.11 0.05 -0.04 2.88 3.02 2j4cA1 ASN 266 HB3 0.02 -0.09 0.04 -0.04 2.79 2.71 2j4cA1 ASN 266 HD21 0.02 -0.11 -0.03 -0.04 7.03 6.87 2j4cA1 ASN 266 HD22 0.02 0.08 0.01 -0.04 7.74 7.81 2j4cA1 LYS 267 H 0.05 0.18 -0.28 -0.55 8.42 7.81 2j4cA1 LYS 267 HA 0.02 0.00 0.41 -0.75 4.32 4.00 2j4cA1 LYS 267 HB2 0.06 0.18 0.04 -0.04 1.87 2.11 2j4cA1 LYS 267 HB3 0.04 -0.18 0.07 -0.04 1.79 1.68 2j4cA1 LYS 267 HG2 0.04 0.27 0.12 -0.04 1.46 1.86 2j4cA1 LYS 267 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 2j4cA1 LYS 267 HD2 0.03 -0.00 0.06 -0.04 1.69 1.74 2j4cA1 LYS 267 HD3 0.02 -0.10 0.08 -0.04 1.68 1.64 2j4cA1 LYS 267 HE2 0.02 -0.09 -0.00 -0.04 2.99 2.87 2j4cA1 LYS 267 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2j4cA1 ASP 268 H 0.02 0.05 0.16 -0.55 8.40 8.08 2j4cA1 ASP 268 HA -0.00 0.36 0.85 -0.75 4.63 5.08 2j4cA1 ASP 268 HB2 0.01 0.05 0.19 -0.04 2.71 2.92 2j4cA1 ASP 268 HB3 0.01 -0.29 0.10 -0.04 2.70 2.48 2j4cA1 PRO 269 HA -0.04 0.12 0.37 -0.51 4.44 4.38 2j4cA1 PRO 269 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.26 2j4cA1 PRO 269 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 2j4cA1 PRO 269 HG2 -0.02 0.01 0.11 -0.04 2.03 2.08 2j4cA1 PRO 269 HG3 -0.05 0.11 0.12 -0.04 2.03 2.17 2j4cA1 PRO 269 HD2 -0.01 0.05 0.25 -0.04 3.68 3.92 2j4cA1 PRO 269 HD3 -0.02 0.38 0.26 -0.04 3.65 4.24 2j4cA1 GLN 270 H 0.00 0.06 -0.44 -0.55 8.47 7.55 2j4cA1 GLN 270 HA 0.02 0.16 0.52 -0.75 4.36 4.30 2j4cA1 GLN 270 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 2j4cA1 GLN 270 HB3 0.02 0.03 -0.08 -0.04 2.02 1.95 2j4cA1 GLN 270 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 2j4cA1 GLN 270 HG3 0.01 0.01 -0.02 -0.04 2.39 2.36 2j4cA1 GLN 270 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 2j4cA1 GLN 270 HE22 0.02 0.05 -0.04 -0.04 7.69 7.67 2j4cA1 GLU 271 H 0.02 0.14 -0.02 -0.55 8.60 8.20 2j4cA1 GLU 271 HA 0.04 0.05 0.44 -0.75 4.29 4.06 2j4cA1 GLU 271 HB2 0.02 -0.07 0.19 -0.04 2.09 2.19 2j4cA1 GLU 271 HB3 0.03 0.06 0.12 -0.04 1.99 2.15 2j4cA1 GLU 271 HG2 0.04 0.03 0.08 -0.04 2.34 2.45 2j4cA1 GLU 271 HG3 0.03 -0.01 0.10 -0.04 2.34 2.41 2j4cA1 ILE 272 H 0.03 0.38 -0.44 -0.55 8.25 7.67 2j4cA1 ILE 272 HA 0.06 0.14 0.59 -0.75 4.18 4.22 2j4cA1 ILE 272 HB 0.02 0.10 0.00 -0.04 1.89 1.97 2j4cA1 ILE 272 HG12 0.09 0.01 -0.08 -0.04 1.49 1.47 2j4cA1 ILE 272 HG13 0.05 0.02 -0.20 -0.04 1.21 1.04 2j4cA1 ILE 272 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.80 2j4cA1 ILE 272 HD13 0.15 0.06 -0.12 -0.04 0.88 0.93 2j4cA1 LEU 273 H 0.04 0.27 -0.17 -0.55 8.37 7.96 2j4cA1 LEU 273 HA 0.05 -0.01 0.50 -0.75 4.35 4.14 2j4cA1 LEU 273 HB2 0.03 0.08 0.22 -0.04 1.64 1.93 2j4cA1 LEU 273 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.57 2j4cA1 LEU 273 HG 0.01 0.10 0.09 -0.04 1.64 1.80 2j4cA1 LEU 273 HD13 0.02 0.05 -0.15 -0.04 0.93 0.80 2j4cA1 LEU 273 HD23 0.04 -0.04 0.06 -0.04 0.89 0.91 2j4cA1 LEU 274 H 0.07 0.37 -0.26 -0.55 8.37 8.01 2j4cA1 LEU 274 HA 0.13 0.06 0.50 -0.75 4.35 4.29 2j4cA1 LEU 274 HB2 0.07 0.08 0.09 -0.04 1.64 1.83 2j4cA1 LEU 274 HB3 0.09 0.08 0.07 -0.04 1.64 1.84 2j4cA1 LEU 274 HG 0.14 -0.02 0.06 -0.04 1.64 1.78 2j4cA1 LEU 274 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 2j4cA1 LEU 274 HD23 0.07 0.00 -0.13 -0.04 0.89 0.79 2j4cA1 ASN 275 H 0.13 0.34 -0.21 -0.55 8.53 8.25 2j4cA1 ASN 275 HA 0.40 0.12 0.56 -0.75 4.76 5.08 2j4cA1 ASN 275 HB2 0.12 0.08 0.07 -0.04 2.88 3.11 2j4cA1 ASN 275 HB3 0.15 -0.04 0.06 -0.04 2.79 2.93 2j4cA1 ASN 275 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.94 2j4cA1 ASN 275 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.63 2j4cA1 GLU 276 H 0.15 0.27 -0.43 -0.55 8.60 8.05 2j4cA1 GLU 276 HA 0.28 0.03 0.38 -0.75 4.29 4.22 2j4cA1 GLU 276 HB2 0.10 0.20 0.16 -0.04 2.09 2.52 2j4cA1 GLU 276 HB3 0.17 -0.06 -0.02 -0.04 1.99 2.03 2j4cA1 GLU 276 HG2 0.03 -0.07 0.10 -0.04 2.34 2.35 2j4cA1 GLU 276 HG3 0.02 0.40 0.14 -0.04 2.34 2.86 2j4cA1 ALA 277 H 0.00 0.27 -0.27 -0.55 8.40 7.86 2j4cA1 ALA 277 HA -0.13 -0.02 0.31 -0.75 4.34 3.75 2j4cA1 ALA 277 HB3 -0.49 0.02 0.08 -0.04 1.41 0.99 2j4cA1 PHE 278 H 0.17 0.49 -0.68 -0.55 8.34 7.77 2j4cA1 PHE 278 HA 0.05 0.29 1.14 -0.75 4.62 5.35 2j4cA1 PHE 278 HB2 0.06 0.06 0.01 -0.04 3.15 3.23 2j4cA1 PHE 278 HB3 0.04 -0.02 0.12 -0.04 3.06 3.17 2j4cA1 PHE 278 HD2 0.05 0.06 -0.01 -0.04 7.28 7.34 2j4cA1 PHE 278 HE2 0.04 0.18 0.04 -0.04 7.38 7.59 2j4cA1 PHE 278 HZ 0.03 -0.05 -0.01 -0.04 7.32 7.25 2j4cA1 VAL 279 H 0.14 0.42 0.05 -0.55 8.24 8.31 2j4cA1 VAL 279 HA 0.11 0.04 0.37 -0.75 4.13 3.90 2j4cA1 VAL 279 HB -0.01 -0.10 0.16 -0.04 2.12 2.14 2j4cA1 VAL 279 HG13 0.31 -0.00 0.03 -0.04 0.97 1.26 2j4cA1 VAL 279 HG23 -0.06 0.10 0.06 -0.04 0.95 1.01 2j4cA1 VAL 280 H 0.03 0.09 -0.54 -0.55 8.24 7.27 2j4cA1 VAL 280 HA 0.02 0.19 0.85 -0.75 4.13 4.43 2j4cA1 VAL 280 HB 0.01 -0.08 -0.14 -0.04 2.12 1.87 2j4cA1 VAL 280 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 2j4cA1 VAL 280 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 2j4cA1 PRO 281 HA 0.08 0.11 0.45 -0.51 4.44 4.58 2j4cA1 PRO 281 HB2 0.08 0.04 0.01 -0.04 2.28 2.37 2j4cA1 PRO 281 HB3 0.07 0.02 0.10 -0.04 2.02 2.16 2j4cA1 PRO 281 HG2 0.10 -0.15 0.09 -0.04 2.03 2.03 2j4cA1 PRO 281 HG3 0.07 0.04 0.07 -0.04 2.03 2.16 2j4cA1 PRO 281 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 2j4cA1 PRO 281 HD3 0.05 0.18 0.18 -0.04 3.65 4.03 2j4cA1 TYR 282 H 0.14 0.09 -0.17 -0.55 8.29 7.80 2j4cA1 TYR 282 HA -0.00 0.19 0.76 -0.75 4.56 4.75 2j4cA1 TYR 282 HB2 0.01 -0.04 -0.17 -0.04 3.06 2.82 2j4cA1 TYR 282 HB3 0.00 -0.05 0.14 -0.04 2.98 3.03 2j4cA1 TYR 282 HD2 -0.00 -0.01 0.05 -0.04 7.15 7.14 2j4cA1 TYR 282 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 2j4cA1 GLY 283 H 0.05 0.18 -0.14 -0.55 8.43 7.96 2j4cA1 GLY 283 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.73 2j4cA1 GLY 283 HA3 -0.07 0.01 0.33 -0.51 4.01 3.77 2j4cA1 THR 284 H -0.15 0.00 0.22 -0.55 8.28 7.81 2j4cA1 THR 284 HA -0.37 0.39 0.87 -0.75 4.39 4.53 2j4cA1 THR 284 HB -0.47 0.05 0.21 -0.04 4.32 4.06 2j4cA1 THR 284 HG23 -0.30 0.12 -0.09 -0.04 1.22 0.92 2j4cA1 PRO 285 HA -0.05 0.12 0.50 -0.51 4.44 4.51 2j4cA1 PRO 285 HB2 0.20 -0.08 -0.02 -0.04 2.28 2.34 2j4cA1 PRO 285 HB3 0.14 0.04 0.16 -0.04 2.02 2.32 2j4cA1 PRO 285 HG2 -0.46 -0.02 -0.10 -0.04 2.03 1.41 2j4cA1 PRO 285 HG3 -0.17 0.28 0.02 -0.04 2.03 2.11 2j4cA1 PRO 285 HD2 -1.01 0.05 0.09 -0.04 3.68 2.76 2j4cA1 PRO 285 HD3 -0.63 0.28 0.14 -0.04 3.65 3.39 2j4cA1 LEU 286 H -0.16 0.01 -0.75 -0.55 8.37 6.92 2j4cA1 LEU 286 HA -0.18 0.18 0.76 -0.75 4.35 4.36 2j4cA1 LEU 286 HB2 -0.20 0.02 -0.03 -0.04 1.64 1.39 2j4cA1 LEU 286 HB3 -0.29 -0.01 0.12 -0.04 1.64 1.42 2j4cA1 LEU 286 HG -0.92 0.06 -0.19 -0.04 1.64 0.54 2j4cA1 LEU 286 HD13 -0.71 -0.01 -0.06 -0.04 0.93 0.11 2j4cA1 LEU 286 HD23 -0.87 -0.02 0.01 -0.04 0.89 -0.03 2j4cA1 SER 287 H -0.11 0.52 -0.11 -0.55 8.46 8.22 2j4cA1 SER 287 HA -0.05 0.10 0.56 -0.75 4.49 4.34 2j4cA1 SER 287 HB2 -0.10 -0.17 0.31 -0.04 3.95 3.95 2j4cA1 SER 287 HB3 -0.06 0.04 0.04 -0.04 3.93 3.90 2j4cA1 VAL 288 H 0.00 0.23 0.03 -0.55 8.24 7.95 2j4cA1 VAL 288 HA 0.04 0.15 0.74 -0.75 4.13 4.31 2j4cA1 VAL 288 HB 0.11 0.09 0.13 -0.04 2.12 2.41 2j4cA1 VAL 288 HG13 0.13 0.03 -0.22 -0.04 0.97 0.87 2j4cA1 VAL 288 HG23 0.17 0.03 -0.11 -0.04 0.95 0.99 2j4cA1 ASN 289 H 0.01 0.21 -0.17 -0.55 8.53 8.03 2j4cA1 ASN 289 HA -0.16 0.01 0.24 -0.75 4.76 4.10 2j4cA1 ASN 289 HB2 0.21 -0.07 0.00 -0.04 2.88 2.98 2j4cA1 ASN 289 HB3 -0.13 0.06 -0.03 -0.04 2.79 2.65 2j4cA1 ASN 289 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 2j4cA1 ASN 289 HD22 0.10 -0.06 -0.10 -0.04 7.74 7.65 2j4cA1 PHE 290 H 0.18 0.09 -0.36 -0.55 8.34 7.70 2j4cA1 PHE 290 HA 0.05 0.19 0.78 -0.75 4.62 4.88 2j4cA1 PHE 290 HB2 0.16 -0.16 -0.28 -0.04 3.15 2.83 2j4cA1 PHE 290 HB3 0.19 0.05 -0.38 -0.04 3.06 2.88 2j4cA1 PHE 290 HD2 0.08 -0.01 -0.15 -0.04 7.28 7.16 2j4cA1 PHE 290 HE2 0.05 0.03 -0.05 -0.04 7.38 7.37 2j4cA1 PHE 290 HZ 0.05 0.12 -0.08 -0.04 7.32 7.36 2j4cA1 GLY 291 H -0.04 0.19 -0.01 -0.55 8.43 8.02 2j4cA1 GLY 291 HA2 -0.96 0.13 0.77 -0.51 4.01 3.45 2j4cA1 GLY 291 HA3 -0.49 0.10 0.28 -0.51 4.01 3.39 2j4cA1 PRO 292 HA -0.09 -0.11 0.56 -0.51 4.44 4.29 2j4cA1 PRO 292 HB2 -0.31 0.13 0.20 -0.04 2.28 2.26 2j4cA1 PRO 292 HB3 -0.23 -0.02 0.13 -0.04 2.02 1.86 2j4cA1 PRO 292 HG2 -0.88 0.06 0.10 -0.04 2.03 1.28 2j4cA1 PRO 292 HG3 -0.76 -0.05 0.11 -0.04 2.03 1.29 2j4cA1 PRO 292 HD2 -1.05 0.39 0.28 -0.04 3.68 3.26 2j4cA1 PRO 292 HD3 -2.49 0.05 0.21 -0.04 3.65 1.38 2j4cA1 THR 293 H -0.01 0.11 0.30 -0.55 8.28 8.14 2j4cA1 THR 293 HA -0.03 0.34 0.85 -0.75 4.39 4.79 2j4cA1 THR 293 HB 0.02 -0.02 -0.00 -0.04 4.32 4.27 2j4cA1 THR 293 HG23 0.03 0.09 -0.13 -0.04 1.22 1.17 2j4cA1 VAL 294 H 0.00 0.22 0.02 -0.55 8.24 7.94 2j4cA1 VAL 294 HA 0.01 0.09 0.65 -0.75 4.13 4.13 2j4cA1 VAL 294 HB 0.01 0.00 0.14 -0.04 2.12 2.23 2j4cA1 VAL 294 HG13 -0.00 -0.00 -0.38 -0.04 0.97 0.55 2j4cA1 VAL 294 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 2j4cA1 ASP 295 H 0.07 0.16 0.06 -0.55 8.40 8.15 2j4cA1 ASP 295 HA 0.06 0.18 0.61 -0.75 4.63 4.72 2j4cA1 ASP 295 HB2 0.12 0.06 -0.04 -0.04 2.71 2.81 2j4cA1 ASP 295 HB3 0.11 0.10 -0.09 -0.04 2.70 2.77 2j4cA1 GLY 296 H 0.06 0.47 0.05 -0.55 8.43 8.46 2j4cA1 GLY 296 HA2 0.03 0.06 0.30 -0.51 4.01 3.90 2j4cA1 GLY 296 HA3 0.04 0.17 0.77 -0.51 4.01 4.47 2j4cA1 ASP 297 H 0.13 -0.19 -0.19 -0.55 8.40 7.61 2j4cA1 ASP 297 HA 0.12 0.29 0.84 -0.75 4.63 5.12 2j4cA1 ASP 297 HB2 0.14 0.07 -0.20 -0.04 2.71 2.68 2j4cA1 ASP 297 HB3 0.37 -0.18 0.05 -0.04 2.70 2.91 2j4cA1 PHE 298 H 0.39 0.09 0.07 -0.55 8.34 8.33 2j4cA1 PHE 298 HA -0.07 0.10 0.43 -0.75 4.62 4.33 2j4cA1 PHE 298 HB2 -0.84 0.05 0.08 -0.04 3.15 2.39 2j4cA1 PHE 298 HB3 -0.21 -0.08 0.12 -0.04 3.06 2.84 2j4cA1 PHE 298 HD2 -0.62 -0.01 -0.14 -0.04 7.28 6.47 2j4cA1 PHE 298 HE2 -0.26 0.03 -0.12 -0.04 7.38 6.99 2j4cA1 PHE 298 HZ -1.05 0.04 -0.17 -0.04 7.32 6.10 2j4cA1 LEU 299 H 0.14 -0.10 -0.02 -0.55 8.37 7.84 2j4cA1 LEU 299 HA -0.08 0.28 0.78 -0.75 4.35 4.58 2j4cA1 LEU 299 HB2 0.08 -0.02 0.22 -0.04 1.64 1.88 2j4cA1 LEU 299 HB3 -0.00 -0.08 0.01 -0.04 1.64 1.53 2j4cA1 LEU 299 HG 0.04 0.04 -0.06 -0.04 1.64 1.62 2j4cA1 LEU 299 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.72 2j4cA1 LEU 299 HD23 -0.14 0.07 0.04 -0.04 0.89 0.82 2j4cA1 THR 300 H -0.06 0.29 0.06 -0.55 8.28 8.03 2j4cA1 THR 300 HA 0.00 0.09 0.67 -0.75 4.39 4.40 2j4cA1 THR 300 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 2j4cA1 THR 300 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 2j4cA1 ASP 301 H -0.04 0.26 -0.03 -0.55 8.40 8.04 2j4cA1 ASP 301 HA -0.02 0.10 0.48 -0.75 4.63 4.44 2j4cA1 ASP 301 HB2 -0.03 0.13 -0.33 -0.04 2.71 2.45 2j4cA1 ASP 301 HB3 -0.04 0.01 -0.15 -0.04 2.70 2.48 2j4cA1 MET 302 H -0.01 0.15 0.10 -0.55 8.47 8.16 2j4cA1 MET 302 HA -0.03 0.12 0.40 -0.75 4.52 4.26 2j4cA1 MET 302 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.28 2j4cA1 MET 302 HB3 0.00 -0.02 0.06 -0.04 2.03 2.03 2j4cA1 MET 302 HG2 -0.00 0.04 0.06 -0.04 2.63 2.68 2j4cA1 MET 302 HG3 -0.00 -0.01 0.10 -0.04 2.56 2.61 2j4cA1 MET 302 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2j4cA1 PRO 303 HA -0.25 0.10 0.38 -0.51 4.44 4.16 2j4cA1 PRO 303 HB2 -1.10 0.03 -0.10 -0.04 2.28 1.06 2j4cA1 PRO 303 HB3 -0.48 0.07 0.07 -0.04 2.02 1.64 2j4cA1 PRO 303 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 2j4cA1 PRO 303 HG3 -0.09 0.11 -0.04 -0.04 2.03 1.97 2j4cA1 PRO 303 HD2 -0.04 0.03 0.17 -0.04 3.68 3.80 2j4cA1 PRO 303 HD3 -0.10 0.17 0.14 -0.04 3.65 3.82 2j4cA1 ASP 304 H 0.05 0.08 -0.41 -0.55 8.40 7.57 2j4cA1 ASP 304 HA 0.29 0.11 0.37 -0.75 4.63 4.64 2j4cA1 ASP 304 HB2 0.08 0.06 -0.07 -0.04 2.71 2.75 2j4cA1 ASP 304 HB3 0.11 0.07 0.02 -0.04 2.70 2.86 2j4cA1 ILE 305 H 0.03 0.26 -0.21 -0.55 8.25 7.78 2j4cA1 ILE 305 HA 0.06 0.09 0.47 -0.75 4.18 4.03 2j4cA1 ILE 305 HB 0.00 0.07 0.04 -0.04 1.89 1.96 2j4cA1 ILE 305 HG12 0.03 0.03 -0.03 -0.04 1.49 1.47 2j4cA1 ILE 305 HG13 0.02 -0.08 0.04 -0.04 1.21 1.15 2j4cA1 ILE 305 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2j4cA1 ILE 305 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2j4cA1 LEU 306 H -0.01 0.29 -0.15 -0.55 8.37 7.95 2j4cA1 LEU 306 HA -0.04 0.01 0.28 -0.75 4.35 3.84 2j4cA1 LEU 306 HB2 -0.07 0.04 0.04 -0.04 1.64 1.60 2j4cA1 LEU 306 HB3 -0.02 0.26 0.02 -0.04 1.64 1.85 2j4cA1 LEU 306 HG -0.06 0.00 -0.20 -0.04 1.64 1.34 2j4cA1 LEU 306 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.76 2j4cA1 LEU 306 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 2j4cA1 LEU 307 H 0.14 0.37 -0.50 -0.55 8.37 7.83 2j4cA1 LEU 307 HA 0.41 0.08 0.30 -0.75 4.35 4.39 2j4cA1 LEU 307 HB2 0.68 -0.01 -0.00 -0.04 1.64 2.27 2j4cA1 LEU 307 HB3 0.31 0.07 0.08 -0.04 1.64 2.06 2j4cA1 LEU 307 HG 0.16 0.03 -0.31 -0.04 1.64 1.49 2j4cA1 LEU 307 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.66 2j4cA1 LEU 307 HD23 0.10 -0.03 -0.09 -0.04 0.89 0.83 2j4cA1 GLU 308 H 0.15 0.46 -0.03 -0.55 8.60 8.64 2j4cA1 GLU 308 HA 0.21 -0.00 0.37 -0.75 4.29 4.11 2j4cA1 GLU 308 HB2 0.12 0.02 0.16 -0.04 2.09 2.35 2j4cA1 GLU 308 HB3 0.10 0.01 0.17 -0.04 1.99 2.23 2j4cA1 GLU 308 HG2 0.09 -0.08 -0.02 -0.04 2.34 2.29 2j4cA1 GLU 308 HG3 0.14 0.03 -0.19 -0.04 2.34 2.27 2j4cA1 LEU 309 H 0.03 0.54 -0.34 -0.55 8.37 8.05 2j4cA1 LEU 309 HA 0.19 0.11 0.63 -0.75 4.35 4.53 2j4cA1 LEU 309 HB2 -0.08 0.01 -0.01 -0.04 1.64 1.52 2j4cA1 LEU 309 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 2j4cA1 LEU 309 HG 0.05 0.02 -0.05 -0.04 1.64 1.61 2j4cA1 LEU 309 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 2j4cA1 LEU 309 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 2j4cA1 GLY 310 H -0.32 0.55 -0.50 -0.55 8.43 7.61 2j4cA1 GLY 310 HA2 -1.93 0.07 0.29 -0.51 4.01 1.93 2j4cA1 GLY 310 HA3 -3.39 -0.01 0.37 -0.51 4.01 0.47 2j4cA1 GLN 311 H -0.40 0.55 -0.15 -0.55 8.47 7.92 2j4cA1 GLN 311 HA -0.45 0.12 0.70 -0.75 4.36 3.98 2j4cA1 GLN 311 HB2 -0.13 -0.11 0.21 -0.04 2.15 2.08 2j4cA1 GLN 311 HB3 -0.15 -0.04 0.10 -0.04 2.02 1.89 2j4cA1 GLN 311 HG2 -0.22 0.04 -0.12 -0.04 2.40 2.06 2j4cA1 GLN 311 HG3 -0.13 -0.12 -0.02 -0.04 2.39 2.07 2j4cA1 GLN 311 HE21 -0.24 -0.08 -0.06 -0.04 6.97 6.56 2j4cA1 GLN 311 HE22 -0.32 0.39 -0.10 -0.04 7.69 7.61 2j4cA1 PHE 312 H -0.87 0.49 -0.10 -0.55 8.34 7.31 2j4cA1 PHE 312 HA 0.01 0.15 0.61 -0.75 4.62 4.63 2j4cA1 PHE 312 HB2 0.21 0.05 -0.18 -0.04 3.15 3.19 2j4cA1 PHE 312 HB3 0.06 -0.06 -0.29 -0.04 3.06 2.73 2j4cA1 PHE 312 HD2 -0.13 0.12 -0.42 -0.04 7.28 6.81 2j4cA1 PHE 312 HE2 -0.68 0.14 0.04 -0.04 7.38 6.84 2j4cA1 PHE 312 HZ -0.32 0.08 0.01 -0.04 7.32 7.05 2j4cA1 LYS 313 H 0.27 0.62 0.20 -0.55 8.42 8.95 2j4cA1 LYS 313 HA 0.17 -0.08 0.37 -0.75 4.32 4.03 2j4cA1 LYS 313 HB2 -0.10 0.00 0.12 -0.04 1.87 1.85 2j4cA1 LYS 313 HB3 0.18 -0.09 0.12 -0.04 1.79 1.96 2j4cA1 LYS 313 HG2 -0.09 -0.03 -0.51 -0.04 1.46 0.80 2j4cA1 LYS 313 HG3 -0.48 -0.02 -0.00 -0.04 1.46 0.91 2j4cA1 LYS 313 HD2 -0.66 -0.05 -0.06 -0.04 1.69 0.88 2j4cA1 LYS 313 HD3 -0.77 -0.07 -0.21 -0.04 1.68 0.59 2j4cA1 LYS 313 HE2 -0.92 0.13 0.20 -0.04 2.99 2.36 2j4cA1 LYS 313 HE3 -1.34 0.13 0.06 -0.04 2.99 1.79 2j4cA1 LYS 314 H 0.09 0.04 0.23 -0.55 8.42 8.23 2j4cA1 LYS 314 HA 0.11 0.14 0.82 -0.75 4.32 4.64 2j4cA1 LYS 314 HB2 0.05 -0.08 0.26 -0.04 1.87 2.06 2j4cA1 LYS 314 HB3 0.05 -0.03 0.10 -0.04 1.79 1.87 2j4cA1 LYS 314 HG2 -0.06 0.03 0.13 -0.04 1.46 1.51 2j4cA1 LYS 314 HG3 -0.01 -0.08 0.12 -0.04 1.46 1.44 2j4cA1 LYS 314 HD2 -0.00 0.03 0.14 -0.04 1.69 1.81 2j4cA1 LYS 314 HD3 -0.10 0.09 0.05 -0.04 1.68 1.68 2j4cA1 LYS 314 HE2 -0.06 -0.08 0.14 -0.04 2.99 2.94 2j4cA1 LYS 314 HE3 -0.43 -0.04 0.13 -0.04 2.99 2.61 2j4cA1 THR 315 H 0.38 0.37 0.26 -0.55 8.28 8.74 2j4cA1 THR 315 HA 0.11 0.01 0.47 -0.75 4.39 4.23 2j4cA1 THR 315 HB -0.01 0.15 -0.05 -0.04 4.32 4.37 2j4cA1 THR 315 HG23 0.17 0.03 -0.26 -0.04 1.22 1.11 2j4cA1 GLN 316 H 0.13 0.13 0.23 -0.55 8.47 8.41 2j4cA1 GLN 316 HA 0.30 0.27 0.79 -0.75 4.36 4.98 2j4cA1 GLN 316 HB2 0.19 -0.06 0.08 -0.04 2.15 2.32 2j4cA1 GLN 316 HB3 0.48 0.05 0.13 -0.04 2.02 2.64 2j4cA1 GLN 316 HG2 0.18 0.18 0.16 -0.04 2.40 2.88 2j4cA1 GLN 316 HG3 0.19 -0.13 0.14 -0.04 2.39 2.55 2j4cA1 GLN 316 HE21 0.04 0.06 0.07 -0.04 6.97 7.10 2j4cA1 GLN 316 HE22 0.10 -0.06 0.02 -0.04 7.69 7.71 2j4cA1 ILE 317 H 0.22 0.44 0.41 -0.55 8.25 8.77 2j4cA1 ILE 317 HA 0.17 0.33 0.96 -0.75 4.18 4.89 2j4cA1 ILE 317 HB -0.13 -0.08 -0.05 -0.04 1.89 1.59 2j4cA1 ILE 317 HG12 -0.10 0.12 0.06 -0.04 1.49 1.53 2j4cA1 ILE 317 HG13 -0.08 -0.17 -0.13 -0.04 1.21 0.79 2j4cA1 ILE 317 HG23 -0.43 0.03 -0.27 -0.04 0.93 0.21 2j4cA1 ILE 317 HD13 -0.50 -0.00 -0.10 -0.04 0.88 0.24 2j4cA1 LEU 318 H -0.33 0.57 0.37 -0.55 8.37 8.43 2j4cA1 LEU 318 HA -0.37 0.17 0.96 -0.75 4.35 4.35 2j4cA1 LEU 318 HB2 -2.19 0.07 -0.02 -0.04 1.64 -0.54 2j4cA1 LEU 318 HB3 -0.85 -0.11 0.20 -0.04 1.64 0.84 2j4cA1 LEU 318 HG -1.07 0.03 -0.01 -0.04 1.64 0.55 2j4cA1 LEU 318 HD13 -1.32 -0.00 -0.12 -0.04 0.93 -0.56 2j4cA1 LEU 318 HD23 -0.24 0.00 -0.20 -0.04 0.89 0.41 2j4cA1 VAL 319 H -0.08 0.84 0.43 -0.55 8.24 8.88 2j4cA1 VAL 319 HA -0.16 0.20 1.10 -0.75 4.13 4.52 2j4cA1 VAL 319 HB -0.03 0.00 0.08 -0.04 2.12 2.13 2j4cA1 VAL 319 HG13 -0.14 0.01 0.02 -0.04 0.97 0.82 2j4cA1 VAL 319 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 2j4cA1 GLY 320 H -0.43 0.54 0.44 -0.55 8.43 8.44 2j4cA1 GLY 320 HA2 -1.75 0.23 0.64 -0.51 4.01 2.62 2j4cA1 GLY 320 HA3 -2.65 -0.03 0.42 -0.51 4.01 1.23 2j4cA1 VAL 321 H -0.44 0.55 0.29 -0.55 8.24 8.09 2j4cA1 VAL 321 HA -0.01 0.00 0.78 -0.75 4.13 4.15 2j4cA1 VAL 321 HB 0.16 -0.03 0.12 -0.04 2.12 2.32 2j4cA1 VAL 321 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.82 2j4cA1 VAL 321 HG23 0.37 0.03 -0.14 -0.04 0.95 1.16 2j4cA1 ASN 322 H 0.08 0.08 0.18 -0.55 8.53 8.33 2j4cA1 ASN 322 HA 0.13 0.25 0.85 -0.75 4.76 5.24 2j4cA1 ASN 322 HB2 0.05 -0.09 -0.02 -0.04 2.88 2.78 2j4cA1 ASN 322 HB3 0.11 0.19 -0.03 -0.04 2.79 3.01 2j4cA1 ASN 322 HD21 -0.10 -0.20 -0.08 -0.04 7.03 6.61 2j4cA1 ASN 322 HD22 -0.01 0.27 -0.04 -0.04 7.74 7.93 2j4cA1 LYS 323 H -0.13 0.61 0.31 -0.55 8.42 8.65 2j4cA1 LYS 323 HA -0.04 0.06 0.38 -0.75 4.32 3.96 2j4cA1 LYS 323 HB2 -0.44 0.03 0.08 -0.04 1.87 1.50 2j4cA1 LYS 323 HB3 -0.10 -0.05 0.20 -0.04 1.79 1.80 2j4cA1 LYS 323 HG2 0.07 -0.01 -0.22 -0.04 1.46 1.26 2j4cA1 LYS 323 HG3 0.18 0.01 0.05 -0.04 1.46 1.65 2j4cA1 LYS 323 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 2j4cA1 LYS 323 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 2j4cA1 LYS 323 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.94 2j4cA1 LYS 323 HE3 0.11 0.02 -0.01 -0.04 2.99 3.06 2j4cA1 ASP 324 H 0.04 0.41 -0.29 -0.55 8.40 8.01 2j4cA1 ASP 324 HA 0.10 0.18 0.90 -0.75 4.63 5.05 2j4cA1 ASP 324 HB2 0.01 0.05 -0.32 -0.04 2.71 2.41 2j4cA1 ASP 324 HB3 0.04 0.01 0.00 -0.04 2.70 2.71 2j4cA1 GLU 325 H 0.09 0.34 -0.20 -0.55 8.60 8.28 2j4cA1 GLU 325 HA -0.01 -0.05 0.36 -0.75 4.29 3.84 2j4cA1 GLU 325 HB2 0.15 -0.04 0.12 -0.04 2.09 2.28 2j4cA1 GLU 325 HB3 -0.24 0.06 0.06 -0.04 1.99 1.83 2j4cA1 GLU 325 HG2 0.09 0.35 0.12 -0.04 2.34 2.86 2j4cA1 GLU 325 HG3 0.15 0.00 0.09 -0.04 2.34 2.54 2j4cA1 GLY 326 H 0.10 0.05 -0.25 -0.55 8.43 7.78 2j4cA1 GLY 326 HA2 0.17 0.12 0.29 -0.51 4.01 4.08 2j4cA1 GLY 326 HA3 0.06 0.17 0.28 -0.51 4.01 4.02 2j4cA1 THR 327 H 0.08 0.12 -0.12 -0.55 8.28 7.81 2j4cA1 THR 327 HA 0.18 0.01 0.30 -0.75 4.39 4.14 2j4cA1 THR 327 HB -0.20 -0.03 0.01 -0.04 4.32 4.05 2j4cA1 THR 327 HG23 0.23 -0.01 0.03 -0.04 1.22 1.44 2j4cA1 ALA 328 H -0.21 0.15 -0.19 -0.55 8.40 7.60 2j4cA1 ALA 328 HA -0.60 -0.00 0.32 -0.75 4.34 3.30 2j4cA1 ALA 328 HB3 -0.64 0.01 0.08 -0.04 1.41 0.81 2j4cA1 PHE 329 H 0.11 0.54 -0.29 -0.55 8.34 8.16 2j4cA1 PHE 329 HA 0.04 0.13 0.62 -0.75 4.62 4.64 2j4cA1 PHE 329 HB2 0.03 0.05 -0.02 -0.04 3.15 3.17 2j4cA1 PHE 329 HB3 0.16 -0.01 -0.00 -0.04 3.06 3.16 2j4cA1 PHE 329 HD2 -0.15 0.22 0.01 -0.04 7.28 7.32 2j4cA1 PHE 329 HE2 -0.42 0.05 0.01 -0.04 7.38 6.98 2j4cA1 PHE 329 HZ -0.65 -0.10 -0.01 -0.04 7.32 6.52 2j4cA1 LEU 330 H 0.12 0.68 -0.04 -0.55 8.37 8.59 2j4cA1 LEU 330 HA 0.10 0.07 0.32 -0.75 4.35 4.09 2j4cA1 LEU 330 HB2 0.04 0.05 0.03 -0.04 1.64 1.72 2j4cA1 LEU 330 HB3 -1.47 -0.02 0.01 -0.04 1.64 0.11 2j4cA1 LEU 330 HG -0.00 0.04 -0.10 -0.04 1.64 1.53 2j4cA1 LEU 330 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.65 2j4cA1 LEU 330 HD23 -0.26 0.01 -0.20 -0.04 0.89 0.41 2j4cA1 VAL 331 H 0.25 0.29 -0.40 -0.55 8.24 7.82 2j4cA1 VAL 331 HA 0.35 0.12 0.44 -0.75 4.13 4.29 2j4cA1 VAL 331 HB 0.35 -0.06 0.06 -0.04 2.12 2.43 2j4cA1 VAL 331 HG13 0.48 -0.03 -0.25 -0.04 0.97 1.12 2j4cA1 VAL 331 HG23 0.18 0.04 -0.12 -0.04 0.95 1.01 2j4cA1 TYR 332 H 0.37 0.49 -0.57 -0.55 8.29 8.03 2j4cA1 TYR 332 HA 0.12 0.19 0.94 -0.75 4.56 5.05 2j4cA1 TYR 332 HB2 0.10 0.13 0.18 -0.04 3.06 3.43 2j4cA1 TYR 332 HB3 0.04 0.00 0.24 -0.04 2.98 3.22 2j4cA1 TYR 332 HD2 0.04 0.02 -0.01 -0.04 7.15 7.16 2j4cA1 TYR 332 HE2 0.06 -0.04 -0.01 -0.04 6.85 6.81 2j4cA1 GLY 333 H 0.16 0.10 -0.34 -0.55 8.43 7.81 2j4cA1 GLY 333 HA2 0.07 -0.01 0.19 -0.51 4.01 3.75 2j4cA1 GLY 333 HA3 0.02 0.25 0.87 -0.51 4.01 4.64 2j4cA1 ALA 334 H 0.18 0.24 0.05 -0.55 8.40 8.32 2j4cA1 ALA 334 HA 0.18 0.21 0.75 -0.75 4.34 4.73 2j4cA1 ALA 334 HB3 0.13 0.08 0.15 -0.04 1.41 1.72 2j4cA1 PRO 335 HA 0.14 -0.02 0.42 -0.51 4.44 4.47 2j4cA1 PRO 335 HB2 0.08 -0.06 -0.02 -0.04 2.28 2.24 2j4cA1 PRO 335 HB3 0.09 0.06 0.08 -0.04 2.02 2.22 2j4cA1 PRO 335 HG2 0.16 0.04 0.12 -0.04 2.03 2.31 2j4cA1 PRO 335 HG3 0.11 0.04 0.00 -0.04 2.03 2.14 2j4cA1 PRO 335 HD2 0.17 0.08 0.27 -0.04 3.68 4.16 2j4cA1 PRO 335 HD3 0.12 0.31 0.20 -0.04 3.65 4.24 2j4cA1 GLY 336 H 0.07 0.17 0.17 -0.55 8.43 8.30 2j4cA1 GLY 336 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.70 2j4cA1 GLY 336 HA3 -0.14 0.07 0.62 -0.51 4.01 4.05 2j4cA1 PHE 337 H 0.24 0.40 -0.06 -0.55 8.34 8.37 2j4cA1 PHE 337 HA -0.01 0.08 0.87 -0.75 4.62 4.80 2j4cA1 PHE 337 HB2 0.16 0.40 0.09 -0.04 3.15 3.76 2j4cA1 PHE 337 HB3 0.26 -0.14 -0.25 -0.04 3.06 2.89 2j4cA1 PHE 337 HD2 -0.11 0.04 -0.28 -0.04 7.28 6.89 2j4cA1 PHE 337 HE2 -0.28 -0.01 -0.09 -0.04 7.38 6.96 2j4cA1 PHE 337 HZ 0.00 -0.01 0.04 -0.04 7.32 7.31 2j4cA1 SER 338 H 0.36 0.32 0.15 -0.55 8.46 8.75 2j4cA1 SER 338 HA 0.27 0.20 0.59 -0.75 4.49 4.79 2j4cA1 SER 338 HB2 0.12 0.23 -0.10 -0.04 3.95 4.16 2j4cA1 SER 338 HB3 0.12 -0.09 -0.05 -0.04 3.93 3.87 2j4cA1 LYS 339 H 0.13 0.27 0.16 -0.55 8.42 8.43 2j4cA1 LYS 339 HA 0.23 0.10 0.56 -0.75 4.32 4.46 2j4cA1 LYS 339 HB2 -0.06 0.02 0.17 -0.04 1.87 1.96 2j4cA1 LYS 339 HB3 0.03 0.02 0.11 -0.04 1.79 1.91 2j4cA1 LYS 339 HG2 -0.35 -0.01 0.08 -0.04 1.46 1.14 2j4cA1 LYS 339 HG3 -0.34 0.05 -0.25 -0.04 1.46 0.88 2j4cA1 LYS 339 HD2 -1.40 -0.02 -0.00 -0.04 1.69 0.22 2j4cA1 LYS 339 HD3 -1.74 0.02 -0.02 -0.04 1.68 -0.09 2j4cA1 LYS 339 HE2 -2.07 -0.04 -0.03 -0.04 2.99 0.82 2j4cA1 LYS 339 HE3 -0.66 0.03 -0.04 -0.04 2.99 2.28 2j4cA1 ASP 340 H 0.10 -0.10 -0.40 -0.55 8.40 7.45 2j4cA1 ASP 340 HA -0.00 0.29 0.92 -0.75 4.63 5.09 2j4cA1 ASP 340 HB2 0.03 -0.03 0.04 -0.04 2.71 2.70 2j4cA1 ASP 340 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76 2j4cA1 ASN 341 H 0.18 0.17 -0.15 -0.55 8.53 8.17 2j4cA1 ASN 341 HA 0.07 0.27 0.77 -0.75 4.76 5.13 2j4cA1 ASN 341 HB2 -0.00 -0.18 0.21 -0.04 2.88 2.87 2j4cA1 ASN 341 HB3 0.02 0.13 0.01 -0.04 2.79 2.91 2j4cA1 ASN 341 HD21 0.00 0.07 -0.10 -0.04 7.03 6.96 2j4cA1 ASN 341 HD22 0.00 0.05 -0.06 -0.04 7.74 7.70 2j4cA1 ASN 342 H 0.00 0.17 0.13 -0.55 8.53 8.28 2j4cA1 ASN 342 HA 0.10 0.14 0.55 -0.75 4.76 4.80 2j4cA1 ASN 342 HB2 -0.06 0.01 0.15 -0.04 2.88 2.93 2j4cA1 ASN 342 HB3 0.03 0.04 0.10 -0.04 2.79 2.91 2j4cA1 ASN 342 HD21 -0.03 0.04 0.03 -0.04 7.03 7.03 2j4cA1 ASN 342 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2j4cA1 SER 343 H -0.15 -0.02 -0.56 -0.55 8.46 7.18 2j4cA1 SER 343 HA -0.35 0.19 0.28 -0.75 4.49 3.85 2j4cA1 SER 343 HB2 -1.39 0.03 -0.23 -0.04 3.95 2.32 2j4cA1 SER 343 HB3 -1.21 0.02 0.13 -0.04 3.93 2.83 2j4cA1 ILE 344 H -0.23 -0.05 -0.40 -0.55 8.25 7.03 2j4cA1 ILE 344 HA -0.24 0.06 0.56 -0.75 4.18 3.80 2j4cA1 ILE 344 HB -0.12 -0.05 0.13 -0.04 1.89 1.80 2j4cA1 ILE 344 HG12 -0.14 -0.03 -0.10 -0.04 1.49 1.17 2j4cA1 ILE 344 HG13 -0.09 -0.02 -0.01 -0.04 1.21 1.05 2j4cA1 ILE 344 HG23 -0.10 0.02 -0.15 -0.04 0.93 0.66 2j4cA1 ILE 344 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 2j4cA1 ILE 345 H -0.26 0.16 0.22 -0.55 8.25 7.82 2j4cA1 ILE 345 HA -0.16 0.17 0.90 -0.75 4.18 4.33 2j4cA1 ILE 345 HB -0.07 -0.10 -0.00 -0.04 1.89 1.68 2j4cA1 ILE 345 HG12 -0.19 0.04 -0.02 -0.04 1.49 1.27 2j4cA1 ILE 345 HG13 0.06 -0.10 -0.24 -0.04 1.21 0.89 2j4cA1 ILE 345 HG23 -0.52 0.07 -0.16 -0.04 0.93 0.28 2j4cA1 ILE 345 HD13 0.36 0.03 -0.24 -0.04 0.88 1.00 2j4cA1 THR 346 H -0.08 0.08 0.14 -0.55 8.28 7.87 2j4cA1 THR 346 HA -0.10 0.24 0.61 -0.75 4.39 4.39 2j4cA1 THR 346 HB -0.09 -0.13 0.26 -0.04 4.32 4.32 2j4cA1 THR 346 HG23 -0.05 0.06 0.05 -0.04 1.22 1.24 2j4cA1 ARG 347 H -0.28 0.21 0.20 -0.55 8.46 8.04 2j4cA1 ARG 347 HA -1.12 0.16 0.53 -0.75 4.34 3.15 2j4cA1 ARG 347 HB2 -0.48 0.07 0.14 -0.04 1.90 1.59 2j4cA1 ARG 347 HB3 -0.14 -0.02 0.15 -0.04 1.80 1.75 2j4cA1 ARG 347 HG2 0.01 -0.03 -0.18 -0.04 1.67 1.44 2j4cA1 ARG 347 HG3 0.04 0.05 0.05 -0.04 1.67 1.76 2j4cA1 ARG 347 HD2 0.16 0.03 0.02 -0.04 3.22 3.39 2j4cA1 ARG 347 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.20 2j4cA1 LYS 348 H -0.08 0.08 0.01 -0.55 8.42 7.88 2j4cA1 LYS 348 HA 0.03 0.15 0.41 -0.75 4.32 4.16 2j4cA1 LYS 348 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 2j4cA1 LYS 348 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.76 2j4cA1 LYS 348 HG2 0.02 0.04 -0.00 -0.04 1.46 1.48 2j4cA1 LYS 348 HG3 0.03 0.03 -0.10 -0.04 1.46 1.38 2j4cA1 LYS 348 HD2 0.05 -0.04 0.13 -0.04 1.69 1.79 2j4cA1 LYS 348 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2j4cA1 LYS 348 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 2j4cA1 LYS 348 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2j4cA1 GLU 349 H -0.02 -0.03 -0.41 -0.55 8.60 7.59 2j4cA1 GLU 349 HA 0.06 0.12 0.39 -0.75 4.29 4.11 2j4cA1 GLU 349 HB2 -0.01 -0.08 0.05 -0.04 2.09 2.00 2j4cA1 GLU 349 HB3 0.04 0.27 -0.02 -0.04 1.99 2.23 2j4cA1 GLU 349 HG2 0.02 0.09 -0.10 -0.04 2.34 2.31 2j4cA1 GLU 349 HG3 -0.00 -0.10 -0.04 -0.04 2.34 2.16 2j4cA1 PHE 350 H 0.14 0.24 -0.33 -0.55 8.34 7.84 2j4cA1 PHE 350 HA 0.19 0.07 0.41 -0.75 4.62 4.54 2j4cA1 PHE 350 HB2 0.16 0.03 0.08 -0.04 3.15 3.38 2j4cA1 PHE 350 HB3 0.01 0.09 0.19 -0.04 3.06 3.30 2j4cA1 PHE 350 HD2 0.24 0.07 -0.07 -0.04 7.28 7.48 2j4cA1 PHE 350 HE2 0.15 -0.03 -0.32 -0.04 7.38 7.14 2j4cA1 PHE 350 HZ 0.10 0.04 -0.21 -0.04 7.32 7.21 2j4cA1 GLN 351 H 0.19 0.61 -0.10 -0.55 8.47 8.62 2j4cA1 GLN 351 HA 0.08 0.02 0.40 -0.75 4.36 4.11 2j4cA1 GLN 351 HB2 0.09 0.07 0.19 -0.04 2.15 2.46 2j4cA1 GLN 351 HB3 0.10 -0.01 0.02 -0.04 2.02 2.08 2j4cA1 GLN 351 HG2 0.22 -0.02 0.02 -0.04 2.40 2.59 2j4cA1 GLN 351 HG3 0.20 0.25 0.09 -0.04 2.39 2.88 2j4cA1 GLN 351 HE21 0.09 -0.02 -0.02 -0.04 6.97 6.98 2j4cA1 GLN 351 HE22 0.13 0.02 -0.02 -0.04 7.69 7.78 2j4cA1 GLU 352 H 0.08 0.45 -0.24 -0.55 8.60 8.35 2j4cA1 GLU 352 HA 0.08 0.04 0.45 -0.75 4.29 4.10 2j4cA1 GLU 352 HB2 0.09 0.08 0.12 -0.04 2.09 2.33 2j4cA1 GLU 352 HB3 0.08 0.00 0.04 -0.04 1.99 2.08 2j4cA1 GLU 352 HG2 0.06 0.30 0.06 -0.04 2.34 2.72 2j4cA1 GLU 352 HG3 0.06 -0.08 -0.01 -0.04 2.34 2.27 2j4cA1 GLY 353 H 0.08 0.46 -0.26 -0.55 8.43 8.17 2j4cA1 GLY 353 HA2 0.17 0.02 0.43 -0.51 4.01 4.12 2j4cA1 GLY 353 HA3 0.11 0.02 0.37 -0.51 4.01 3.99 2j4cA1 LEU 354 H -0.11 0.56 -0.10 -0.55 8.37 8.18 2j4cA1 LEU 354 HA 0.27 -0.06 0.33 -0.75 4.35 4.14 2j4cA1 LEU 354 HB2 0.01 0.16 0.12 -0.04 1.64 1.89 2j4cA1 LEU 354 HB3 0.10 -0.04 0.02 -0.04 1.64 1.69 2j4cA1 LEU 354 HG -0.64 0.10 0.04 -0.04 1.64 1.10 2j4cA1 LEU 354 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 2j4cA1 LEU 354 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.72 2j4cA1 LYS 355 H 0.09 0.33 -0.37 -0.55 8.42 7.92 2j4cA1 LYS 355 HA 0.13 0.09 0.34 -0.75 4.32 4.13 2j4cA1 LYS 355 HB2 0.10 0.22 0.20 -0.04 1.87 2.35 2j4cA1 LYS 355 HB3 0.14 -0.02 -0.02 -0.04 1.79 1.85 2j4cA1 LYS 355 HG2 0.12 0.01 0.08 -0.04 1.46 1.62 2j4cA1 LYS 355 HG3 0.10 -0.01 0.08 -0.04 1.46 1.59 2j4cA1 LYS 355 HD2 0.08 -0.06 -0.01 -0.04 1.69 1.66 2j4cA1 LYS 355 HD3 0.10 0.02 0.04 -0.04 1.68 1.80 2j4cA1 LYS 355 HE2 0.09 0.02 0.02 -0.04 2.99 3.07 2j4cA1 LYS 355 HE3 0.09 0.00 0.02 -0.04 2.99 3.06 2j4cA1 ILE 356 H 0.07 0.43 -0.54 -0.55 8.25 7.66 2j4cA1 ILE 356 HA -0.24 0.09 0.52 -0.75 4.18 3.79 2j4cA1 ILE 356 HB -0.09 0.24 0.18 -0.04 1.89 2.17 2j4cA1 ILE 356 HG12 0.04 0.01 0.01 -0.04 1.49 1.50 2j4cA1 ILE 356 HG13 0.04 -0.08 0.07 -0.04 1.21 1.19 2j4cA1 ILE 356 HG23 -0.66 -0.04 -0.19 -0.04 0.93 -0.01 2j4cA1 ILE 356 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.86 2j4cA1 PHE 357 H 0.15 0.26 -0.05 -0.55 8.34 8.15 2j4cA1 PHE 357 HA -0.31 0.08 0.76 -0.75 4.62 4.39 2j4cA1 PHE 357 HB2 -0.35 0.01 0.05 -0.04 3.15 2.82 2j4cA1 PHE 357 HB3 -0.81 -0.06 -0.03 -0.04 3.06 2.11 2j4cA1 PHE 357 HD2 -0.20 0.10 -0.06 -0.04 7.28 7.08 2j4cA1 PHE 357 HE2 -0.10 -0.04 -0.12 -0.04 7.38 7.07 2j4cA1 PHE 357 HZ -0.01 0.04 -0.33 -0.04 7.32 6.98 2j4cA1 PHE 358 H 0.20 0.81 -0.04 -0.55 8.34 8.76 2j4cA1 PHE 358 HA 0.08 0.11 0.82 -0.75 4.62 4.88 2j4cA1 PHE 358 HB2 0.09 0.06 0.15 -0.04 3.15 3.41 2j4cA1 PHE 358 HB3 0.16 -0.10 0.06 -0.04 3.06 3.14 2j4cA1 PHE 358 HD2 0.04 0.06 0.00 -0.04 7.28 7.34 2j4cA1 PHE 358 HE2 -1.15 -0.02 -0.10 -0.04 7.38 6.07 2j4cA1 PHE 358 HZ -0.63 -0.00 -0.15 -0.04 7.32 6.50 2j4cA1 PRO 359 HA 0.08 0.26 0.75 -0.51 4.44 5.02 2j4cA1 PRO 359 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.15 2j4cA1 PRO 359 HB3 -0.32 0.19 0.07 -0.04 2.02 1.92 2j4cA1 PRO 359 HG2 -0.05 -0.18 0.02 -0.04 2.03 1.78 2j4cA1 PRO 359 HG3 -0.24 0.17 -0.09 -0.04 2.03 1.84 2j4cA1 PRO 359 HD2 -0.10 0.43 -0.59 -0.04 3.68 3.37 2j4cA1 PRO 359 HD3 -0.18 0.18 -1.10 -0.04 3.65 2.51 2j4cA1 GLY 360 H 0.08 0.15 -0.05 -0.55 8.43 8.06 2j4cA1 GLY 360 HA2 0.08 0.19 0.72 -0.51 4.01 4.49 2j4cA1 GLY 360 HA3 0.06 -0.03 0.31 -0.51 4.01 3.84 2j4cA1 VAL 361 H 0.14 0.18 -0.74 -0.55 8.24 7.27 2j4cA1 VAL 361 HA 0.05 0.09 0.65 -0.75 4.13 4.17 2j4cA1 VAL 361 HB 0.22 0.18 -0.06 -0.04 2.12 2.42 2j4cA1 VAL 361 HG13 0.08 0.02 -0.09 -0.04 0.97 0.93 2j4cA1 VAL 361 HG23 0.36 -0.01 -0.11 -0.04 0.95 1.14 2j4cA1 SER 362 H 0.01 0.06 0.14 -0.55 8.46 8.13 2j4cA1 SER 362 HA 0.06 0.18 0.37 -0.75 4.49 4.34 2j4cA1 SER 362 HB2 0.08 -0.02 0.18 -0.04 3.95 4.16 2j4cA1 SER 362 HB3 0.03 0.15 0.17 -0.04 3.93 4.24 2j4cA1 GLU 363 H 0.09 0.16 0.18 -0.55 8.60 8.48 2j4cA1 GLU 363 HA 0.09 0.20 0.44 -0.75 4.29 4.27 2j4cA1 GLU 363 HB2 0.08 0.09 0.13 -0.04 2.09 2.35 2j4cA1 GLU 363 HB3 0.10 -0.06 0.15 -0.04 1.99 2.13 2j4cA1 GLU 363 HG2 0.08 0.02 -0.01 -0.04 2.34 2.38 2j4cA1 GLU 363 HG3 0.11 -0.03 -0.25 -0.04 2.34 2.12 2j4cA1 PHE 364 H 0.22 0.08 -0.05 -0.55 8.34 8.04 2j4cA1 PHE 364 HA 0.05 0.11 0.39 -0.75 4.62 4.41 2j4cA1 PHE 364 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 2j4cA1 PHE 364 HB3 0.01 -0.05 0.09 -0.04 3.06 3.08 2j4cA1 PHE 364 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.20 2j4cA1 PHE 364 HE2 0.09 0.05 -0.07 -0.04 7.38 7.40 2j4cA1 PHE 364 HZ 0.20 0.04 -0.07 -0.04 7.32 7.46 2j4cA1 GLY 365 H 0.05 0.03 -0.31 -0.55 8.43 7.66 2j4cA1 GLY 365 HA2 -0.31 0.06 0.31 -0.51 4.01 3.56 2j4cA1 GLY 365 HA3 -0.07 0.09 0.23 -0.51 4.01 3.75 2j4cA1 LYS 366 H 0.03 0.41 -0.46 -0.55 8.42 7.84 2j4cA1 LYS 366 HA 0.00 0.03 0.44 -0.75 4.32 4.03 2j4cA1 LYS 366 HB2 0.07 0.12 0.08 -0.04 1.87 2.09 2j4cA1 LYS 366 HB3 0.07 -0.06 0.04 -0.04 1.79 1.80 2j4cA1 LYS 366 HG2 0.10 -0.07 -0.08 -0.04 1.46 1.37 2j4cA1 LYS 366 HG3 0.09 0.34 -0.06 -0.04 1.46 1.79 2j4cA1 LYS 366 HD2 0.11 -0.10 -0.09 -0.04 1.69 1.56 2j4cA1 LYS 366 HD3 0.15 0.27 -0.08 -0.04 1.68 1.97 2j4cA1 LYS 366 HE2 0.09 -0.12 -0.01 -0.04 2.99 2.91 2j4cA1 LYS 366 HE3 0.10 -0.03 -0.01 -0.04 2.99 3.01 2j4cA1 GLU 367 H -0.01 0.39 -0.25 -0.55 8.60 8.18 2j4cA1 GLU 367 HA 0.09 0.03 0.49 -0.75 4.29 4.14 2j4cA1 GLU 367 HB2 0.03 0.13 0.22 -0.04 2.09 2.43 2j4cA1 GLU 367 HB3 0.07 -0.04 -0.00 -0.04 1.99 1.97 2j4cA1 GLU 367 HG2 0.10 -0.04 0.03 -0.04 2.34 2.39 2j4cA1 GLU 367 HG3 0.09 0.09 0.01 -0.04 2.34 2.49 2j4cA1 SER 368 H -0.16 0.46 -0.18 -0.55 8.46 8.03 2j4cA1 SER 368 HA 0.06 0.02 0.36 -0.75 4.49 4.17 2j4cA1 SER 368 HB2 0.19 0.19 0.13 -0.04 3.95 4.41 2j4cA1 SER 368 HB3 0.61 -0.03 -0.03 -0.04 3.93 4.44 2j4cA1 ILE 369 H 0.09 0.47 -0.10 -0.55 8.25 8.17 2j4cA1 ILE 369 HA -0.35 0.02 0.38 -0.75 4.18 3.47 2j4cA1 ILE 369 HB -0.02 0.09 0.14 -0.04 1.89 2.06 2j4cA1 ILE 369 HG12 -0.29 -0.04 0.01 -0.04 1.49 1.13 2j4cA1 ILE 369 HG13 -0.01 0.18 0.09 -0.04 1.21 1.43 2j4cA1 ILE 369 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 2j4cA1 ILE 369 HD13 -0.95 -0.01 -0.04 -0.04 0.88 -0.16 2j4cA1 LEU 370 H 0.13 0.57 -0.19 -0.55 8.37 8.33 2j4cA1 LEU 370 HA 0.40 -0.04 0.24 -0.75 4.35 4.20 2j4cA1 LEU 370 HB2 0.28 0.09 0.13 -0.04 1.64 2.11 2j4cA1 LEU 370 HB3 0.17 0.11 0.16 -0.04 1.64 2.04 2j4cA1 LEU 370 HG 0.33 -0.07 -0.01 -0.04 1.64 1.85 2j4cA1 LEU 370 HD13 0.25 -0.02 -0.02 -0.04 0.93 1.11 2j4cA1 LEU 370 HD23 0.08 -0.01 -0.29 -0.04 0.89 0.63 2j4cA1 PHE 371 H 0.17 0.75 -0.13 -0.55 8.34 8.57 2j4cA1 PHE 371 HA -0.14 -0.01 0.39 -0.75 4.62 4.11 2j4cA1 PHE 371 HB2 -0.04 -0.03 0.09 -0.04 3.15 3.13 2j4cA1 PHE 371 HB3 -0.07 0.06 0.15 -0.04 3.06 3.17 2j4cA1 PHE 371 HD2 -0.08 0.01 -0.11 -0.04 7.28 7.06 2j4cA1 PHE 371 HE2 -0.08 -0.02 -0.05 -0.04 7.38 7.19 2j4cA1 PHE 371 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.14 2j4cA1 HIS 372 H -0.05 0.79 -0.09 -0.55 8.41 8.52 2j4cA1 HIS 372 HA -0.45 0.02 0.50 -0.75 4.63 3.95 2j4cA1 HIS 372 HB2 -0.74 -0.01 0.09 -0.04 3.26 2.56 2j4cA1 HIS 372 HB3 -1.02 0.05 0.08 -0.04 3.20 2.27 2j4cA1 HIS 372 HD2 -0.23 0.00 0.02 -0.04 6.97 6.72 2j4cA1 HIS 372 HE1 -0.29 -0.20 -0.43 -0.04 7.75 6.79 2j4cA1 TYR 373 H -0.07 0.56 -0.26 -0.55 8.29 7.96 2j4cA1 TYR 373 HA -0.30 0.16 0.97 -0.75 4.56 4.63 2j4cA1 TYR 373 HB2 0.05 0.15 -0.02 -0.04 3.06 3.20 2j4cA1 TYR 373 HB3 0.02 -0.11 0.06 -0.04 2.98 2.91 2j4cA1 TYR 373 HD2 0.00 0.06 0.00 -0.04 7.15 7.17 2j4cA1 TYR 373 HE2 0.23 -0.04 -0.09 -0.04 6.85 6.91 2j4cA1 THR 374 H -0.49 0.44 -0.24 -0.55 8.28 7.44 2j4cA1 THR 374 HA -1.97 0.09 0.88 -0.75 4.39 2.63 2j4cA1 THR 374 HB -1.02 -0.11 0.12 -0.04 4.32 3.26 2j4cA1 THR 374 HG23 -0.32 -0.00 -0.08 -0.04 1.22 0.77 2j4cA1 ASP 375 H -0.80 0.23 -0.41 -0.55 8.40 6.87 2j4cA1 ASP 375 HA -0.59 0.13 0.74 -0.75 4.63 4.16 2j4cA1 ASP 375 HB2 -0.60 0.12 -0.10 -0.04 2.71 2.09 2j4cA1 ASP 375 HB3 -0.45 -0.01 0.05 -0.04 2.70 2.25 2j4cA1 TRP 376 H -0.86 0.11 -0.19 -0.55 7.97 6.48 2j4cA1 TRP 376 HA -0.14 -0.00 0.26 -0.75 4.62 3.99 2j4cA1 TRP 376 HB2 -0.11 0.03 -0.08 -0.04 3.23 3.03 2j4cA1 TRP 376 HB3 -0.11 0.03 -0.09 -0.04 3.23 3.01 2j4cA1 TRP 376 HD1 -0.12 0.04 -0.04 -0.04 7.22 7.07 2j4cA1 TRP 376 HE1 -0.29 -0.02 -0.02 -0.04 10.20 9.82 2j4cA1 TRP 376 HE3 -0.18 0.02 -0.14 -0.04 7.59 7.25 2j4cA1 TRP 376 HZ2 -2.08 -0.04 -0.06 -0.04 7.44 5.21 2j4cA1 TRP 376 HZ3 -0.21 0.10 -0.00 -0.04 7.13 6.98 2j4cA1 TRP 376 HH2 -0.65 0.00 -0.16 -0.04 7.19 6.34 2j4cA1 VAL 377 H 0.16 0.11 0.04 -0.55 8.24 8.00 2j4cA1 VAL 377 HA 0.04 0.26 0.70 -0.75 4.13 4.38 2j4cA1 VAL 377 HB 0.02 0.00 0.07 -0.04 2.12 2.17 2j4cA1 VAL 377 HG13 0.00 0.05 -0.15 -0.04 0.97 0.82 2j4cA1 VAL 377 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 2j4cA1 GLN 380 HA -0.02 -0.03 0.06 -0.75 4.36 3.61 2j4cA1 GLN 380 HB2 -0.00 -0.03 1.90 -0.04 2.15 3.97 2j4cA1 GLN 380 HB3 0.02 0.03 -1.09 -0.04 2.02 0.94 2j4cA1 GLN 380 HG2 0.06 -0.01 0.08 -0.04 2.40 2.48 2j4cA1 GLN 380 HG3 0.19 -0.02 0.14 -0.04 2.39 2.65 2j4cA1 GLN 380 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 2j4cA1 GLN 380 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.67 2j4cA1 ARG 381 H -0.20 0.35 0.18 -0.55 8.46 8.24 2j4cA1 ARG 381 HA -0.13 0.05 0.44 -0.75 4.34 3.96 2j4cA1 ARG 381 HB2 -0.16 0.30 0.28 -0.04 1.90 2.28 2j4cA1 ARG 381 HB3 -0.36 -0.07 -0.16 -0.04 1.80 1.17 2j4cA1 ARG 381 HG2 -0.23 -0.23 -0.26 -0.04 1.67 0.91 2j4cA1 ARG 381 HG3 -0.13 0.02 0.11 -0.04 1.67 1.62 2j4cA1 ARG 381 HD2 -0.09 0.07 0.03 -0.04 3.22 3.18 2j4cA1 ARG 381 HD3 -0.17 0.01 -0.07 -0.04 3.22 2.95 2j4cA1 PRO 382 HA -0.12 0.15 0.67 -0.51 4.44 4.63 2j4cA1 PRO 382 HB2 -0.08 0.04 0.01 -0.04 2.28 2.21 2j4cA1 PRO 382 HB3 -0.07 0.06 0.11 -0.04 2.02 2.08 2j4cA1 PRO 382 HG2 -0.08 -0.09 0.17 -0.04 2.03 1.99 2j4cA1 PRO 382 HG3 -0.06 0.09 0.10 -0.04 2.03 2.12 2j4cA1 PRO 382 HD2 -0.11 0.14 0.24 -0.04 3.68 3.92 2j4cA1 PRO 382 HD3 -0.08 0.18 0.17 -0.04 3.65 3.88 2j4cA1 GLU 383 H -0.13 0.20 0.04 -0.55 8.60 8.16 2j4cA1 GLU 383 HA -0.12 0.14 0.72 -0.75 4.29 4.27 2j4cA1 GLU 383 HB2 -0.05 0.01 0.22 -0.04 2.09 2.23 2j4cA1 GLU 383 HB3 -0.07 0.05 0.12 -0.04 1.99 2.04 2j4cA1 GLU 383 HG2 -0.08 0.03 -0.05 -0.04 2.34 2.20 2j4cA1 GLU 383 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 2j4cA1 ASN 384 H -0.35 0.29 -0.82 -0.55 8.53 7.11 2j4cA1 ASN 384 HA -0.49 0.11 0.43 -0.75 4.76 4.06 2j4cA1 ASN 384 HB2 -1.09 0.15 0.06 -0.04 2.88 1.96 2j4cA1 ASN 384 HB3 -2.93 0.02 -0.09 -0.04 2.79 -0.26 2j4cA1 ASN 384 HD21 -0.64 0.04 -0.43 -0.04 7.03 5.96 2j4cA1 ASN 384 HD22 -1.19 0.15 -0.07 -0.04 7.74 6.59 2j4cA1 TYR 385 H -0.16 0.26 0.04 -0.55 8.29 7.89 2j4cA1 TYR 385 HA 0.01 0.12 0.43 -0.75 4.56 4.36 2j4cA1 TYR 385 HB2 -0.03 0.25 0.05 -0.04 3.06 3.29 2j4cA1 TYR 385 HB3 0.13 0.00 -0.05 -0.04 2.98 3.02 2j4cA1 TYR 385 HD2 -0.31 0.05 0.02 -0.04 7.15 6.87 2j4cA1 TYR 385 HE2 0.06 0.05 0.01 -0.04 6.85 6.93 2j4cA1 ARG 386 H 0.01 0.10 -0.29 -0.55 8.46 7.72 2j4cA1 ARG 386 HA 0.22 0.12 0.49 -0.75 4.34 4.42 2j4cA1 ARG 386 HB2 -0.20 -0.04 0.26 -0.04 1.90 1.87 2j4cA1 ARG 386 HB3 -0.08 -0.03 0.11 -0.04 1.80 1.75 2j4cA1 ARG 386 HG2 -0.10 -0.08 -0.16 -0.04 1.67 1.29 2j4cA1 ARG 386 HG3 -0.52 0.13 0.09 -0.04 1.67 1.33 2j4cA1 ARG 386 HD2 -1.25 -0.09 -0.14 -0.04 3.22 1.70 2j4cA1 ARG 386 HD3 -0.50 0.19 -0.14 -0.04 3.22 2.74 2j4cA1 GLU 387 H 0.04 0.34 -0.23 -0.55 8.60 8.20 2j4cA1 GLU 387 HA 0.19 0.03 0.48 -0.75 4.29 4.22 2j4cA1 GLU 387 HB2 0.03 0.18 0.18 -0.04 2.09 2.44 2j4cA1 GLU 387 HB3 0.12 -0.06 0.06 -0.04 1.99 2.06 2j4cA1 GLU 387 HG2 0.14 -0.03 0.06 -0.04 2.34 2.47 2j4cA1 GLU 387 HG3 0.06 0.01 0.11 -0.04 2.34 2.48 2j4cA1 ALA 388 H 0.15 0.35 -0.29 -0.55 8.40 8.07 2j4cA1 ALA 388 HA 0.27 0.04 0.45 -0.75 4.34 4.35 2j4cA1 ALA 388 HB3 0.19 0.05 0.07 -0.04 1.41 1.68 2j4cA1 LEU 389 H 0.40 0.46 -0.29 -0.55 8.37 8.39 2j4cA1 LEU 389 HA 0.30 0.05 0.40 -0.75 4.35 4.35 2j4cA1 LEU 389 HB2 0.57 0.10 0.13 -0.04 1.64 2.40 2j4cA1 LEU 389 HB3 0.28 0.11 0.07 -0.04 1.64 2.05 2j4cA1 LEU 389 HG -0.13 -0.06 -0.12 -0.04 1.64 1.29 2j4cA1 LEU 389 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.64 2j4cA1 LEU 389 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 2j4cA1 GLY 390 H 0.19 0.35 -0.28 -0.55 8.43 8.15 2j4cA1 GLY 390 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 2j4cA1 GLY 390 HA3 0.16 0.07 0.28 -0.51 4.01 4.01 2j4cA1 ASP 391 H 0.15 0.64 -0.04 -0.55 8.40 8.60 2j4cA1 ASP 391 HA 0.14 -0.12 0.38 -0.75 4.63 4.28 2j4cA1 ASP 391 HB2 0.25 0.17 0.13 -0.04 2.71 3.21 2j4cA1 ASP 391 HB3 0.36 -0.06 0.03 -0.04 2.70 2.99 2j4cA1 VAL 392 H -0.11 0.59 -0.33 -0.55 8.24 7.84 2j4cA1 VAL 392 HA -0.41 -0.00 0.39 -0.75 4.13 3.36 2j4cA1 VAL 392 HB -0.09 0.10 0.14 -0.04 2.12 2.23 2j4cA1 VAL 392 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.88 2j4cA1 VAL 392 HG23 -0.45 0.10 0.00 -0.04 0.95 0.56 2j4cA1 VAL 393 H -0.19 0.56 -0.12 -0.55 8.24 7.95 2j4cA1 VAL 393 HA -0.28 0.07 0.38 -0.75 4.13 3.54 2j4cA1 VAL 393 HB -0.28 0.02 0.12 -0.04 2.12 1.94 2j4cA1 VAL 393 HG13 -0.39 -0.02 -0.12 -0.04 0.97 0.40 2j4cA1 VAL 393 HG23 -1.15 0.04 -0.02 -0.04 0.95 -0.22 2j4cA1 GLY 394 H -0.03 0.72 -0.05 -0.55 8.43 8.52 2j4cA1 GLY 394 HA2 0.21 -0.01 0.34 -0.51 4.01 4.04 2j4cA1 GLY 394 HA3 0.11 -0.10 0.31 -0.51 4.01 3.83 2j4cA1 ASP 395 H 0.05 0.88 0.07 -0.55 8.40 8.85 2j4cA1 ASP 395 HA 0.09 -0.15 0.40 -0.75 4.63 4.22 2j4cA1 ASP 395 HB2 0.24 0.19 0.15 -0.04 2.71 3.24 2j4cA1 ASP 395 HB3 0.39 -0.05 -0.07 -0.04 2.70 2.93 2j4cA1 TYR 396 H -0.52 0.65 -0.15 -0.55 8.29 7.72 2j4cA1 TYR 396 HA -1.10 0.02 0.41 -0.75 4.56 3.13 2j4cA1 TYR 396 HB2 -2.76 -0.05 0.09 -0.04 3.06 0.30 2j4cA1 TYR 396 HB3 -0.79 0.10 0.15 -0.04 2.98 2.41 2j4cA1 TYR 396 HD2 -0.42 -0.02 -0.02 -0.04 7.15 6.65 2j4cA1 TYR 396 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2j4cA1 ASN 397 H -0.41 0.58 -0.06 -0.55 8.53 8.09 2j4cA1 ASN 397 HA -0.74 0.16 0.74 -0.75 4.76 4.16 2j4cA1 ASN 397 HB2 -0.89 0.07 0.11 -0.04 2.88 2.13 2j4cA1 ASN 397 HB3 -0.98 -0.10 0.04 -0.04 2.79 1.71 2j4cA1 ASN 397 HD21 -0.23 -0.02 0.00 -0.04 7.03 6.75 2j4cA1 ASN 397 HD22 -0.36 0.39 0.19 -0.04 7.74 7.92 2j4cA1 PHE 398 H -0.13 0.54 -0.05 -0.55 8.34 8.15 2j4cA1 PHE 398 HA 0.02 0.23 1.15 -0.75 4.62 5.26 2j4cA1 PHE 398 HB2 0.04 -0.09 0.16 -0.04 3.15 3.21 2j4cA1 PHE 398 HB3 0.09 -0.11 -0.05 -0.04 3.06 2.95 2j4cA1 PHE 398 HD2 0.07 0.01 -0.08 -0.04 7.28 7.25 2j4cA1 PHE 398 HE2 -0.46 -0.00 -0.07 -0.04 7.38 6.81 2j4cA1 PHE 398 HZ -0.86 0.03 -0.03 -0.04 7.32 6.42 2j4cA1 ILE 399 H 0.21 0.29 0.10 -0.55 8.25 8.30 2j4cA1 ILE 399 HA 0.20 -0.03 0.28 -0.75 4.18 3.87 2j4cA1 ILE 399 HB 0.14 -0.00 0.07 -0.04 1.89 2.06 2j4cA1 ILE 399 HG12 0.25 -0.02 -0.03 -0.04 1.49 1.65 2j4cA1 ILE 399 HG13 0.22 -0.07 0.00 -0.04 1.21 1.32 2j4cA1 ILE 399 HG23 0.12 0.01 -0.23 -0.04 0.93 0.79 2j4cA1 ILE 399 HD13 0.23 0.01 -0.08 -0.04 0.88 1.00 2j4cA1 CYS 400 H 0.04 0.54 0.02 -0.55 8.50 8.55 2j4cA1 CYS 400 HA 0.08 0.01 0.43 -0.75 4.58 4.34 2j4cA1 CYS 400 HB2 0.05 0.28 0.08 -0.04 2.97 3.33 2j4cA1 CYS 400 HB3 0.18 -0.01 -0.03 -0.04 2.97 3.06 2j4cA1 PRO 401 HA -0.06 0.07 0.32 -0.51 4.44 4.27 2j4cA1 PRO 401 HB2 -0.20 -0.03 -0.12 -0.04 2.28 1.89 2j4cA1 PRO 401 HB3 -0.25 0.11 -0.31 -0.04 2.02 1.53 2j4cA1 PRO 401 HG2 -0.36 0.12 -0.08 -0.04 2.03 1.67 2j4cA1 PRO 401 HG3 -0.20 0.09 0.01 -0.04 2.03 1.89 2j4cA1 PRO 401 HD2 -0.10 -0.04 -0.67 -0.04 3.68 2.83 2j4cA1 PRO 401 HD3 -0.13 0.24 -0.07 -0.04 3.65 3.66 2j4cA1 ALA 402 H 0.03 0.67 -0.35 -0.55 8.40 8.21 2j4cA1 ALA 402 HA 0.02 -0.04 0.24 -0.75 4.34 3.81 2j4cA1 ALA 402 HB3 0.17 0.00 -0.05 -0.04 1.41 1.49 2j4cA1 LEU 403 H 0.05 0.51 -0.18 -0.55 8.37 8.20 2j4cA1 LEU 403 HA -0.29 -0.02 0.40 -0.75 4.35 3.68 2j4cA1 LEU 403 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 2j4cA1 LEU 403 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.38 2j4cA1 LEU 403 HG -0.21 0.06 -0.03 -0.04 1.64 1.41 2j4cA1 LEU 403 HD13 -0.12 -0.04 -0.15 -0.04 0.93 0.58 2j4cA1 LEU 403 HD23 -1.00 -0.03 -0.10 -0.04 0.89 -0.28 2j4cA1 GLU 404 H 0.02 0.66 -0.11 -0.55 8.60 8.61 2j4cA1 GLU 404 HA 0.03 0.01 0.37 -0.75 4.29 3.95 2j4cA1 GLU 404 HB2 0.04 0.03 0.05 -0.04 2.09 2.18 2j4cA1 GLU 404 HB3 0.01 0.04 0.04 -0.04 1.99 2.05 2j4cA1 GLU 404 HG2 0.05 0.04 -0.03 -0.04 2.34 2.36 2j4cA1 GLU 404 HG3 0.04 -0.02 -0.10 -0.04 2.34 2.21 2j4cA1 PHE 405 H 0.08 0.65 -0.14 -0.55 8.34 8.38 2j4cA1 PHE 405 HA -0.12 0.03 0.32 -0.75 4.62 4.09 2j4cA1 PHE 405 HB2 -0.35 -0.10 0.01 -0.04 3.15 2.67 2j4cA1 PHE 405 HB3 -0.17 0.09 0.09 -0.04 3.06 3.03 2j4cA1 PHE 405 HD2 -0.42 -0.02 -0.13 -0.04 7.28 6.68 2j4cA1 PHE 405 HE2 -0.09 0.04 -0.11 -0.04 7.38 7.19 2j4cA1 PHE 405 HZ -0.25 0.10 -0.09 -0.04 7.32 7.03 2j4cA1 THR 406 H 0.12 0.53 -0.15 -0.55 8.28 8.23 2j4cA1 THR 406 HA -0.12 0.01 0.29 -0.75 4.39 3.82 2j4cA1 THR 406 HB -0.34 0.06 0.11 -0.04 4.32 4.11 2j4cA1 THR 406 HG23 -0.45 -0.02 -0.20 -0.04 1.22 0.51 2j4cA1 LYS 407 H -0.09 0.59 -0.20 -0.55 8.42 8.18 2j4cA1 LYS 407 HA 0.29 -0.06 0.29 -0.75 4.32 4.08 2j4cA1 LYS 407 HB2 0.22 -0.03 0.06 -0.04 1.87 2.07 2j4cA1 LYS 407 HB3 0.07 0.11 0.17 -0.04 1.79 2.10 2j4cA1 LYS 407 HG2 0.10 0.04 -0.29 -0.04 1.46 1.27 2j4cA1 LYS 407 HG3 0.16 -0.12 -0.01 -0.04 1.46 1.46 2j4cA1 LYS 407 HD2 0.12 -0.02 -0.03 -0.04 1.69 1.73 2j4cA1 LYS 407 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.67 2j4cA1 LYS 407 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 2j4cA1 LYS 407 HE3 0.05 0.07 0.04 -0.04 2.99 3.11 2j4cA1 LYS 408 H 0.02 0.71 0.00 -0.55 8.42 8.61 2j4cA1 LYS 408 HA 0.15 -0.03 0.41 -0.75 4.32 4.09 2j4cA1 LYS 408 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 2j4cA1 LYS 408 HB3 0.18 0.05 -0.08 -0.04 1.79 1.90 2j4cA1 LYS 408 HG2 0.07 0.10 0.07 -0.04 1.46 1.66 2j4cA1 LYS 408 HG3 0.09 -0.07 -0.06 -0.04 1.46 1.38 2j4cA1 LYS 408 HD2 0.17 0.06 0.01 -0.04 1.69 1.89 2j4cA1 LYS 408 HD3 0.11 -0.04 -0.00 -0.04 1.68 1.71 2j4cA1 LYS 408 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 2j4cA1 LYS 408 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 2j4cA1 PHE 409 H -0.07 0.56 -0.32 -0.55 8.34 7.95 2j4cA1 PHE 409 HA -0.06 0.06 0.39 -0.75 4.62 4.26 2j4cA1 PHE 409 HB2 -1.02 -0.02 0.03 -0.04 3.15 2.10 2j4cA1 PHE 409 HB3 -0.35 0.09 0.07 -0.04 3.06 2.84 2j4cA1 PHE 409 HD2 -0.56 -0.03 -0.21 -0.04 7.28 6.44 2j4cA1 PHE 409 HE2 0.05 0.15 -0.03 -0.04 7.38 7.51 2j4cA1 PHE 409 HZ 0.17 0.04 0.02 -0.04 7.32 7.51 2j4cA1 SER 410 H 0.19 0.43 -0.09 -0.55 8.46 8.44 2j4cA1 SER 410 HA 0.21 0.23 0.45 -0.75 4.49 4.62 2j4cA1 SER 410 HB2 0.15 -0.16 0.04 -0.04 3.95 3.93 2j4cA1 SER 410 HB3 0.16 0.04 0.18 -0.04 3.93 4.26 2j4cA1 GLU 411 H 0.12 0.44 -0.17 -0.55 8.60 8.45 2j4cA1 GLU 411 HA -0.10 -0.11 0.38 -0.75 4.29 3.70 2j4cA1 GLU 411 HB2 0.10 0.32 0.18 -0.04 2.09 2.65 2j4cA1 GLU 411 HB3 -0.33 -0.01 0.08 -0.04 1.99 1.69 2j4cA1 GLU 411 HG2 -0.11 -0.07 0.09 -0.04 2.34 2.20 2j4cA1 GLU 411 HG3 -0.01 -0.10 0.08 -0.04 2.34 2.27 2j4cA1 TRP 412 H 0.20 0.28 -1.11 -0.55 7.97 6.80 2j4cA1 TRP 412 HA -0.05 0.14 0.96 -0.75 4.62 4.91 2j4cA1 TRP 412 HB2 -0.07 0.16 0.14 -0.04 3.23 3.41 2j4cA1 TRP 412 HB3 -0.18 -0.04 0.25 -0.04 3.23 3.22 2j4cA1 TRP 412 HD1 0.18 0.31 -0.01 -0.04 7.22 7.66 2j4cA1 TRP 412 HE1 0.07 0.07 -0.03 -0.04 10.20 10.27 2j4cA1 TRP 412 HE3 -0.15 -0.04 0.09 -0.04 7.59 7.45 2j4cA1 TRP 412 HZ2 -0.02 0.04 -0.08 -0.04 7.44 7.34 2j4cA1 TRP 412 HZ3 -0.09 -0.09 0.01 -0.04 7.13 6.92 2j4cA1 TRP 412 HH2 -0.06 -0.09 -0.06 -0.04 7.19 6.95 2j4cA1 GLY 413 H -0.00 0.49 -0.10 -0.55 8.43 8.28 2j4cA1 GLY 413 HA2 0.01 -0.10 0.38 -0.51 4.01 3.79 2j4cA1 GLY 413 HA3 0.04 0.12 0.69 -0.51 4.01 4.35 2j4cA1 ASN 414 H 0.08 0.21 -0.26 -0.55 8.53 8.02 2j4cA1 ASN 414 HA 0.11 -0.00 0.44 -0.75 4.76 4.56 2j4cA1 ASN 414 HB2 0.40 0.04 -0.02 -0.04 2.88 3.25 2j4cA1 ASN 414 HB3 0.25 -0.02 -0.08 -0.04 2.79 2.89 2j4cA1 ASN 414 HD21 0.07 -0.01 0.06 -0.04 7.03 7.10 2j4cA1 ASN 414 HD22 0.14 -0.02 -0.16 -0.04 7.74 7.65 2j4cA1 ASN 415 H 0.14 0.09 0.18 -0.55 8.53 8.40 2j4cA1 ASN 415 HA -0.02 0.02 0.61 -0.75 4.76 4.61 2j4cA1 ASN 415 HB2 0.18 0.02 0.22 -0.04 2.88 3.27 2j4cA1 ASN 415 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 2j4cA1 ASN 415 HD21 0.10 -0.05 0.04 -0.04 7.03 7.08 2j4cA1 ASN 415 HD22 0.21 0.08 0.06 -0.04 7.74 8.06 2j4cA1 ALA 416 H -0.16 0.17 0.36 -0.55 8.40 8.22 2j4cA1 ALA 416 HA 0.04 0.30 0.99 -0.75 4.34 4.92 2j4cA1 ALA 416 HB3 0.11 0.02 0.05 -0.04 1.41 1.55 2j4cA1 PHE 417 H 0.03 0.52 0.41 -0.55 8.34 8.75 2j4cA1 PHE 417 HA 0.09 0.18 0.93 -0.75 4.62 5.06 2j4cA1 PHE 417 HB2 -0.85 -0.06 0.17 -0.04 3.15 2.38 2j4cA1 PHE 417 HB3 -1.76 0.00 0.01 -0.04 3.06 1.27 2j4cA1 PHE 417 HD2 -0.56 0.11 -0.18 -0.04 7.28 6.61 2j4cA1 PHE 417 HE2 -0.01 0.10 -0.12 -0.04 7.38 7.31 2j4cA1 PHE 417 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 2j4cA1 PHE 418 H 0.83 0.30 0.23 -0.55 8.34 9.15 2j4cA1 PHE 418 HA 0.26 0.56 1.22 -0.75 4.62 5.91 2j4cA1 PHE 418 HB2 -0.11 -0.01 -0.09 -0.04 3.15 2.90 2j4cA1 PHE 418 HB3 0.42 -0.01 0.06 -0.04 3.06 3.50 2j4cA1 PHE 418 HD2 -0.06 -0.04 -0.26 -0.04 7.28 6.87 2j4cA1 PHE 418 HE2 -0.10 -0.03 -0.28 -0.04 7.38 6.94 2j4cA1 PHE 418 HZ -0.06 -0.06 -0.19 -0.04 7.32 6.97 2j4cA1 TYR 419 H -0.33 0.47 0.48 -0.55 8.29 8.36 2j4cA1 TYR 419 HA 0.23 0.36 1.18 -0.75 4.56 5.58 2j4cA1 TYR 419 HB2 0.02 -0.04 0.06 -0.04 3.06 3.06 2j4cA1 TYR 419 HB3 0.02 0.06 -0.08 -0.04 2.98 2.95 2j4cA1 TYR 419 HD2 0.29 0.03 -0.28 -0.04 7.15 7.15 2j4cA1 TYR 419 HE2 0.18 -0.00 -0.27 -0.04 6.85 6.71 2j4cA1 TYR 420 H 0.47 0.46 0.24 -0.55 8.29 8.92 2j4cA1 TYR 420 HA 0.20 0.23 0.85 -0.75 4.56 5.09 2j4cA1 TYR 420 HB2 0.29 0.06 -0.25 -0.04 3.06 3.12 2j4cA1 TYR 420 HB3 0.36 -0.05 0.10 -0.04 2.98 3.34 2j4cA1 TYR 420 HD2 0.18 0.02 -0.09 -0.04 7.15 7.22 2j4cA1 TYR 420 HE2 0.11 0.01 -0.14 -0.04 6.85 6.80 2j4cA1 PHE 421 H 0.37 0.63 0.26 -0.55 8.34 9.05 2j4cA1 PHE 421 HA 0.02 0.14 0.77 -0.75 4.62 4.79 2j4cA1 PHE 421 HB2 0.24 0.05 0.04 -0.04 3.15 3.44 2j4cA1 PHE 421 HB3 0.08 -0.11 0.17 -0.04 3.06 3.15 2j4cA1 PHE 421 HD2 -0.10 -0.02 -0.08 -0.04 7.28 7.04 2j4cA1 PHE 421 HE2 -0.27 0.17 -0.02 -0.04 7.38 7.22 2j4cA1 PHE 421 HZ -1.02 0.00 0.01 -0.04 7.32 6.27 2j4cA1 GLU 422 H -0.37 0.62 0.31 -0.55 8.60 8.62 2j4cA1 GLU 422 HA -0.23 0.07 1.02 -0.75 4.29 4.40 2j4cA1 GLU 422 HB2 -0.09 -0.02 0.23 -0.04 2.09 2.17 2j4cA1 GLU 422 HB3 -0.25 0.00 -0.02 -0.04 1.99 1.69 2j4cA1 GLU 422 HG2 -0.07 0.12 0.00 -0.04 2.34 2.35 2j4cA1 GLU 422 HG3 -0.09 -0.04 -0.07 -0.04 2.34 2.10 2j4cA1 HIS 423 H -1.07 0.14 -0.09 -0.55 8.41 6.84 2j4cA1 HIS 423 HA -0.29 0.18 1.04 -0.75 4.63 4.81 2j4cA1 HIS 423 HB2 -0.60 -0.09 0.00 -0.04 3.26 2.53 2j4cA1 HIS 423 HB3 -1.26 0.02 0.04 -0.04 3.20 1.96 2j4cA1 HIS 423 HD2 -1.00 0.00 -0.19 -0.04 6.97 5.73 2j4cA1 HIS 423 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 2j4cA1 ARG 424 H -0.35 0.18 0.09 -0.55 8.46 7.83 2j4cA1 ARG 424 HA -0.13 0.08 0.63 -0.75 4.34 4.16 2j4cA1 ARG 424 HB2 -0.10 -0.08 -0.13 -0.04 1.90 1.55 2j4cA1 ARG 424 HB3 -0.14 -0.01 0.07 -0.04 1.80 1.68 2j4cA1 ARG 424 HG2 -0.07 0.20 -0.29 -0.04 1.67 1.47 2j4cA1 ARG 424 HG3 -0.07 0.11 -0.12 -0.04 1.67 1.54 2j4cA1 ARG 424 HD2 -0.04 -0.06 -0.04 -0.04 3.22 3.04 2j4cA1 ARG 424 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.04 2j4cA1 SER 425 H 0.03 0.15 0.16 -0.55 8.46 8.26 2j4cA1 SER 425 HA 0.25 0.01 0.36 -0.75 4.49 4.36 2j4cA1 SER 425 HB2 0.44 0.12 0.14 -0.04 3.95 4.60 2j4cA1 SER 425 HB3 0.18 0.02 0.13 -0.04 3.93 4.22 2j4cA1 SER 426 H 0.29 0.09 0.23 -0.55 8.46 8.52 2j4cA1 SER 426 HA 0.07 0.16 0.53 -0.75 4.49 4.49 2j4cA1 SER 426 HB2 0.08 0.07 0.11 -0.04 3.95 4.17 2j4cA1 SER 426 HB3 0.17 -0.07 0.18 -0.04 3.93 4.16 2j4cA1 LYS 427 H 0.13 -0.08 -0.15 -0.55 8.42 7.76 2j4cA1 LYS 427 HA -0.05 0.22 0.59 -0.75 4.32 4.33 2j4cA1 LYS 427 HB2 -0.06 -0.13 0.02 -0.04 1.87 1.66 2j4cA1 LYS 427 HB3 -0.13 0.00 0.05 -0.04 1.79 1.67 2j4cA1 LYS 427 HG2 -0.22 0.02 0.07 -0.04 1.46 1.28 2j4cA1 LYS 427 HG3 -0.36 -0.09 0.13 -0.04 1.46 1.11 2j4cA1 LYS 427 HD2 -1.39 0.05 -0.05 -0.04 1.69 0.26 2j4cA1 LYS 427 HD3 -0.49 -0.16 -0.02 -0.04 1.68 0.97 2j4cA1 LYS 427 HE2 -0.25 -0.14 -0.02 -0.04 2.99 2.54 2j4cA1 LYS 427 HE3 -0.33 0.09 -0.05 -0.04 2.99 2.66 2j4cA1 LEU 428 H 0.06 0.13 -0.63 -0.55 8.37 7.39 2j4cA1 LEU 428 HA 0.04 -0.02 0.33 -0.75 4.35 3.94 2j4cA1 LEU 428 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2j4cA1 LEU 428 HB3 -0.01 0.11 0.03 -0.04 1.64 1.73 2j4cA1 LEU 428 HG -0.11 -0.00 0.03 -0.04 1.64 1.53 2j4cA1 LEU 428 HD13 -0.00 -0.07 -0.11 -0.04 0.93 0.71 2j4cA1 LEU 428 HD23 -0.40 -0.02 0.06 -0.04 0.89 0.49 2j4cA1 PRO 429 HA -0.04 0.15 0.53 -0.51 4.44 4.57 2j4cA1 PRO 429 HB2 -0.65 -0.18 0.06 -0.04 2.28 1.47 2j4cA1 PRO 429 HB3 -0.17 0.07 0.12 -0.04 2.02 2.00 2j4cA1 PRO 429 HG2 -0.40 -0.03 0.10 -0.04 2.03 1.66 2j4cA1 PRO 429 HG3 -0.16 0.03 -0.02 -0.04 2.03 1.84 2j4cA1 PRO 429 HD2 0.05 -0.02 0.19 -0.04 3.68 3.86 2j4cA1 PRO 429 HD3 0.02 0.34 0.14 -0.04 3.65 4.12 2j4cA1 TRP 430 H 0.15 0.01 -0.17 -0.55 7.97 7.40 2j4cA1 TRP 430 HA 0.12 0.10 0.57 -0.75 4.62 4.66 2j4cA1 TRP 430 HB2 -0.26 0.00 -0.01 -0.04 3.23 2.93 2j4cA1 TRP 430 HB3 -0.25 0.03 0.07 -0.04 3.23 3.04 2j4cA1 TRP 430 HD1 -0.46 -0.03 0.03 -0.04 7.22 6.72 2j4cA1 TRP 430 HE1 0.33 0.27 0.02 -0.04 10.20 10.78 2j4cA1 TRP 430 HE3 -0.15 0.03 0.03 -0.04 7.59 7.46 2j4cA1 TRP 430 HZ2 0.31 0.10 -0.38 -0.04 7.44 7.43 2j4cA1 TRP 430 HZ3 -0.50 -0.01 -0.04 -0.04 7.13 6.54 2j4cA1 TRP 430 HH2 0.42 0.01 -0.10 -0.04 7.19 7.48 2j4cA1 PRO 431 HA -0.01 0.15 0.45 -0.51 4.44 4.53 2j4cA1 PRO 431 HB2 -0.03 -0.18 0.03 -0.04 2.28 2.06 2j4cA1 PRO 431 HB3 0.04 0.20 0.12 -0.04 2.02 2.34 2j4cA1 PRO 431 HG2 -0.84 -0.12 0.01 -0.04 2.03 1.04 2j4cA1 PRO 431 HG3 -0.02 0.10 0.17 -0.04 2.03 2.23 2j4cA1 PRO 431 HD2 0.20 -0.02 0.23 -0.04 3.68 4.06 2j4cA1 PRO 431 HD3 0.00 0.30 0.27 -0.04 3.65 4.19 2j4cA1 GLU 432 H 0.03 0.16 0.14 -0.55 8.60 8.39 2j4cA1 GLU 432 HA -0.01 0.15 0.43 -0.75 4.29 4.11 2j4cA1 GLU 432 HB2 0.09 -0.04 0.12 -0.04 2.09 2.23 2j4cA1 GLU 432 HB3 0.06 0.00 0.02 -0.04 1.99 2.03 2j4cA1 GLU 432 HG2 0.03 0.03 0.09 -0.04 2.34 2.45 2j4cA1 GLU 432 HG3 0.04 0.01 0.05 -0.04 2.34 2.39 2j4cA1 TRP 433 H 0.23 0.13 -0.13 -0.55 7.97 7.65 2j4cA1 TRP 433 HA 0.04 0.06 0.27 -0.75 4.62 4.24 2j4cA1 TRP 433 HB2 0.07 0.03 0.05 -0.04 3.23 3.33 2j4cA1 TRP 433 HB3 0.05 -0.03 0.07 -0.04 3.23 3.27 2j4cA1 TRP 433 HD1 0.06 0.01 0.01 -0.04 7.22 7.25 2j4cA1 TRP 433 HE1 0.11 0.29 0.07 -0.04 10.20 10.63 2j4cA1 TRP 433 HE3 0.12 -0.03 -0.33 -0.04 7.59 7.32 2j4cA1 TRP 433 HZ2 0.30 -0.05 -0.22 -0.04 7.44 7.43 2j4cA1 TRP 433 HZ3 0.11 -0.07 -0.08 -0.04 7.13 7.05 2j4cA1 TRP 433 HH2 0.10 -0.00 -0.14 -0.04 7.19 7.10 2j4cA1 MET 434 H -0.45 0.32 -0.83 -0.55 8.47 6.97 2j4cA1 MET 434 HA -0.36 0.04 0.53 -0.75 4.52 3.98 2j4cA1 MET 434 HB2 -0.50 0.28 -0.09 -0.04 2.15 1.80 2j4cA1 MET 434 HB3 -0.55 -0.11 -0.04 -0.04 2.03 1.28 2j4cA1 MET 434 HG2 -1.93 -0.03 -0.19 -0.04 2.63 0.44 2j4cA1 MET 434 HG3 -2.43 -0.05 -0.20 -0.04 2.56 -0.16 2j4cA1 MET 434 HE3 -0.61 -0.03 -0.18 -0.04 2.10 1.24 2j4cA1 GLY 435 H -0.05 0.67 -0.19 -0.55 8.43 8.31 2j4cA1 GLY 435 HA2 -0.02 0.08 0.27 -0.51 4.01 3.82 2j4cA1 GLY 435 HA3 0.01 -0.06 0.24 -0.51 4.01 3.68 2j4cA1 VAL 436 H -0.01 0.11 0.00 -0.55 8.24 7.79 2j4cA1 VAL 436 HA 0.00 0.09 0.49 -0.75 4.13 3.96 2j4cA1 VAL 436 HB 0.00 -0.16 0.17 -0.04 2.12 2.09 2j4cA1 VAL 436 HG13 0.19 0.08 -0.17 -0.04 0.97 1.03 2j4cA1 VAL 436 HG23 -0.08 -0.03 -0.42 -0.04 0.95 0.38 2j4cA1 MET 437 H -0.08 0.38 0.11 -0.55 8.47 8.33 2j4cA1 MET 437 HA -0.07 0.23 0.25 -0.75 4.52 4.18 2j4cA1 MET 437 HB2 -0.21 -0.06 -0.01 -0.04 2.15 1.83 2j4cA1 MET 437 HB3 -0.24 -0.01 0.06 -0.04 2.03 1.79 2j4cA1 MET 437 HG2 -0.34 0.08 -0.10 -0.04 2.63 2.23 2j4cA1 MET 437 HG3 -0.27 0.27 -0.07 -0.04 2.56 2.45 2j4cA1 MET 437 HE3 -1.19 -0.01 0.00 -0.04 2.10 0.87 2j4cA1 HIS 438 H -0.04 0.20 0.13 -0.55 8.41 8.16 2j4cA1 HIS 438 HA -0.18 -0.09 0.46 -0.75 4.63 4.06 2j4cA1 HIS 438 HB2 -0.25 0.28 0.31 -0.04 3.26 3.56 2j4cA1 HIS 438 HB3 -0.37 0.00 0.18 -0.04 3.20 2.97 2j4cA1 HIS 438 HD2 -0.49 0.04 -0.08 -0.04 6.97 6.39 2j4cA1 HIS 438 HE1 -0.39 0.13 0.17 -0.04 7.75 7.62 2j4cA1 GLY 439 H -0.51 0.07 0.19 -0.55 8.43 7.64 2j4cA1 GLY 439 HA2 -0.41 -0.03 0.37 -0.51 4.01 3.44 2j4cA1 GLY 439 HA3 -0.72 0.20 0.47 -0.51 4.01 3.45 2j4cA1 TYR 440 H 0.09 0.56 -0.38 -0.55 8.29 8.01 2j4cA1 TYR 440 HA 0.16 0.23 0.99 -0.75 4.56 5.19 2j4cA1 TYR 440 HB2 0.06 0.14 0.04 -0.04 3.06 3.26 2j4cA1 TYR 440 HB3 0.16 -0.08 0.21 -0.04 2.98 3.23 2j4cA1 TYR 440 HD2 0.08 0.04 -0.19 -0.04 7.15 7.03 2j4cA1 TYR 440 HE2 0.12 0.03 -0.03 -0.04 6.85 6.93 2j4cA1 GLU 441 H -0.13 0.06 -0.38 -0.55 8.60 7.60 2j4cA1 GLU 441 HA -0.81 0.21 0.74 -0.75 4.29 3.68 2j4cA1 GLU 441 HB2 -1.65 0.05 0.02 -0.04 2.09 0.47 2j4cA1 GLU 441 HB3 -0.71 -0.03 -0.07 -0.04 1.99 1.14 2j4cA1 GLU 441 HG2 -0.20 0.05 -0.59 -0.04 2.34 1.55 2j4cA1 GLU 441 HG3 -0.09 0.04 -0.18 -0.04 2.34 2.08 2j4cA1 ILE 442 H -0.02 0.15 -0.10 -0.55 8.25 7.73 2j4cA1 ILE 442 HA 0.07 0.09 0.27 -0.75 4.18 3.85 2j4cA1 ILE 442 HB 0.12 0.08 0.09 -0.04 1.89 2.14 2j4cA1 ILE 442 HG12 0.33 -0.01 -0.01 -0.04 1.49 1.75 2j4cA1 ILE 442 HG13 0.07 -0.12 0.07 -0.04 1.21 1.19 2j4cA1 ILE 442 HG23 0.14 0.04 -0.14 -0.04 0.93 0.93 2j4cA1 ILE 442 HD13 0.44 0.01 0.04 -0.04 0.88 1.33 2j4cA1 GLU 443 H 0.01 0.09 -0.33 -0.55 8.60 7.82 2j4cA1 GLU 443 HA -0.15 0.20 0.42 -0.75 4.29 4.01 2j4cA1 GLU 443 HB2 -0.23 0.02 -0.09 -0.04 2.09 1.75 2j4cA1 GLU 443 HB3 -0.12 0.06 0.01 -0.04 1.99 1.89 2j4cA1 GLU 443 HG2 0.12 -0.10 -0.15 -0.04 2.34 2.17 2j4cA1 GLU 443 HG3 -0.01 -0.00 -0.14 -0.04 2.34 2.15 2j4cA1 PHE 444 H 0.17 0.11 -0.36 -0.55 8.34 7.70 2j4cA1 PHE 444 HA -0.21 0.05 0.46 -0.75 4.62 4.16 2j4cA1 PHE 444 HB2 -0.18 0.09 0.09 -0.04 3.15 3.11 2j4cA1 PHE 444 HB3 -0.10 0.03 -0.07 -0.04 3.06 2.87 2j4cA1 PHE 444 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 2j4cA1 PHE 444 HE2 0.08 -0.02 0.01 -0.04 7.38 7.41 2j4cA1 PHE 444 HZ 0.32 -0.12 -0.05 -0.04 7.32 7.44 2j4cA1 VAL 445 H -0.15 0.42 -0.22 -0.55 8.24 7.74 2j4cA1 VAL 445 HA -0.60 0.06 0.31 -0.75 4.13 3.14 2j4cA1 VAL 445 HB -0.18 0.09 0.00 -0.04 2.12 1.99 2j4cA1 VAL 445 HG13 -0.58 0.01 -0.18 -0.04 0.97 0.18 2j4cA1 VAL 445 HG23 -0.64 0.02 -0.12 -0.04 0.95 0.17 2j4cA1 PHE 446 H 0.00 0.27 -0.38 -0.55 8.34 7.68 2j4cA1 PHE 446 HA -0.14 0.19 0.73 -0.75 4.62 4.65 2j4cA1 PHE 446 HB2 -0.24 0.04 0.09 -0.04 3.15 3.00 2j4cA1 PHE 446 HB3 -0.16 -0.01 0.06 -0.04 3.06 2.91 2j4cA1 PHE 446 HD2 -0.33 0.10 -0.16 -0.04 7.28 6.85 2j4cA1 PHE 446 HE2 -1.36 -0.06 -0.14 -0.04 7.38 5.78 2j4cA1 PHE 446 HZ -1.99 -0.05 -0.08 -0.04 7.32 5.16 2j4cA1 GLY 447 H -0.17 0.35 -0.61 -0.55 8.43 7.46 2j4cA1 GLY 447 HA2 -0.22 0.04 0.20 -0.51 4.01 3.52 2j4cA1 GLY 447 HA3 -0.11 0.05 0.21 -0.51 4.01 3.65 2j4cA1 LEU 448 H -0.34 0.36 -0.28 -0.55 8.37 7.56 2j4cA1 LEU 448 HA -0.82 0.05 0.35 -0.75 4.35 3.18 2j4cA1 LEU 448 HB2 -0.35 0.04 0.04 -0.04 1.64 1.34 2j4cA1 LEU 448 HB3 -0.14 -0.03 -0.12 -0.04 1.64 1.31 2j4cA1 LEU 448 HG -0.24 -0.02 0.02 -0.04 1.64 1.37 2j4cA1 LEU 448 HD13 -0.17 0.04 -0.05 -0.04 0.93 0.71 2j4cA1 LEU 448 HD23 -0.37 -0.01 -0.07 -0.04 0.89 0.40 2j4cA1 PRO 449 HA -0.60 0.17 0.36 -0.51 4.44 3.86 2j4cA1 PRO 449 HB2 -0.55 0.07 -0.19 -0.04 2.28 1.57 2j4cA1 PRO 449 HB3 -0.84 -0.07 -0.18 -0.04 2.02 0.89 2j4cA1 PRO 449 HG2 -1.93 -0.04 -0.13 -0.04 2.03 -0.11 2j4cA1 PRO 449 HG3 -2.26 -0.00 -0.18 -0.04 2.03 -0.45 2j4cA1 PRO 449 HD2 -0.61 0.10 -0.08 -0.04 3.68 3.04 2j4cA1 PRO 449 HD3 -0.73 0.12 -0.15 -0.04 3.65 2.84 2j4cA1 LEU 450 H -0.37 0.58 -0.64 -0.55 8.37 7.40 2j4cA1 LEU 450 HA -0.24 0.02 0.41 -0.75 4.35 3.79 2j4cA1 LEU 450 HB2 -0.08 0.17 0.04 -0.04 1.64 1.74 2j4cA1 LEU 450 HB3 -0.35 -0.05 -0.00 -0.04 1.64 1.20 2j4cA1 LEU 450 HG -0.18 -0.08 -0.07 -0.04 1.64 1.26 2j4cA1 LEU 450 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2j4cA1 LEU 450 HD23 -0.14 -0.03 -0.13 -0.04 0.89 0.56 2j4cA1 GLU 451 H -0.21 0.35 -0.32 -0.55 8.60 7.88 2j4cA1 GLU 451 HA 0.18 -0.01 0.51 -0.75 4.29 4.22 2j4cA1 GLU 451 HB2 0.26 0.00 0.08 -0.04 2.09 2.39 2j4cA1 GLU 451 HB3 -0.06 0.31 0.19 -0.04 1.99 2.38 2j4cA1 GLU 451 HG2 0.14 0.01 -0.01 -0.04 2.34 2.45 2j4cA1 GLU 451 HG3 0.11 -0.30 -0.33 -0.04 2.34 1.78 2j4cA1 ARG 452 H -0.03 0.15 0.13 -0.55 8.46 8.15 2j4cA1 ARG 452 HA -0.01 0.21 0.32 -0.75 4.34 4.11 2j4cA1 ARG 452 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.89 2j4cA1 ARG 452 HB3 -0.02 -0.03 0.12 -0.04 1.80 1.84 2j4cA1 ARG 452 HG2 -0.11 0.12 0.02 -0.04 1.67 1.66 2j4cA1 ARG 452 HG3 -0.05 -0.06 0.04 -0.04 1.67 1.56 2j4cA1 ARG 452 HD2 -0.02 0.04 0.03 -0.04 3.22 3.23 2j4cA1 ARG 452 HD3 -0.07 0.14 -0.15 -0.04 3.22 3.10 2j4cA1 ARG 453 H 0.05 0.02 -0.56 -0.55 8.46 7.42 2j4cA1 ARG 453 HA 0.01 0.10 0.56 -0.75 4.34 4.26 2j4cA1 ARG 453 HB2 0.04 -0.15 0.18 -0.04 1.90 1.93 2j4cA1 ARG 453 HB3 0.01 0.05 0.14 -0.04 1.80 1.96 2j4cA1 ARG 453 HG2 0.06 0.03 0.03 -0.04 1.67 1.76 2j4cA1 ARG 453 HG3 0.03 0.04 0.03 -0.04 1.67 1.73 2j4cA1 ARG 453 HD2 0.03 0.04 -0.32 -0.04 3.22 2.93 2j4cA1 ARG 453 HD3 0.07 -0.08 -0.06 -0.04 3.22 3.12 2j4cA1 ASP 454 H 0.01 0.08 0.03 -0.55 8.40 7.97 2j4cA1 ASP 454 HA -0.08 -0.01 0.18 -0.75 4.63 3.97 2j4cA1 ASP 454 HB2 0.06 0.18 -0.09 -0.04 2.71 2.83 2j4cA1 ASP 454 HB3 -0.10 -0.02 0.11 -0.04 2.70 2.65 2j4cA1 GLN 455 H -0.06 0.50 -0.23 -0.55 8.47 8.14 2j4cA1 GLN 455 HA -0.05 0.04 0.35 -0.75 4.36 3.94 2j4cA1 GLN 455 HB2 -0.17 0.06 -0.20 -0.04 2.15 1.79 2j4cA1 GLN 455 HB3 -0.10 -0.05 0.07 -0.04 2.02 1.90 2j4cA1 GLN 455 HG2 -0.08 -0.01 -0.07 -0.04 2.40 2.20 2j4cA1 GLN 455 HG3 -0.06 0.02 -0.02 -0.04 2.39 2.29 2j4cA1 GLN 455 HE21 -0.07 -0.03 -0.11 -0.04 6.97 6.71 2j4cA1 GLN 455 HE22 -0.09 0.02 -0.11 -0.04 7.69 7.48 2j4cA1 TYR 456 H 0.06 0.39 0.02 -0.55 8.29 8.21 2j4cA1 TYR 456 HA -0.00 -0.02 0.76 -0.75 4.56 4.54 2j4cA1 TYR 456 HB2 -0.09 0.16 -0.06 -0.04 3.06 3.03 2j4cA1 TYR 456 HB3 -0.07 -0.03 -0.10 -0.04 2.98 2.73 2j4cA1 TYR 456 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.94 2j4cA1 TYR 456 HE2 -0.14 -0.06 -0.17 -0.04 6.85 6.44 2j4cA1 THR 457 H 0.19 0.01 0.11 -0.55 8.28 8.04 2j4cA1 THR 457 HA 0.05 0.17 0.36 -0.75 4.39 4.22 2j4cA1 THR 457 HB 0.05 0.00 0.19 -0.04 4.32 4.52 2j4cA1 THR 457 HG23 0.10 0.03 0.09 -0.04 1.22 1.41 2j4cA1 LYS 458 H 0.02 0.16 0.21 -0.55 8.42 8.25 2j4cA1 LYS 458 HA -0.01 0.24 0.55 -0.75 4.32 4.34 2j4cA1 LYS 458 HB2 -0.01 0.10 0.15 -0.04 1.87 2.08 2j4cA1 LYS 458 HB3 -0.00 -0.08 0.20 -0.04 1.79 1.87 2j4cA1 LYS 458 HG2 -0.01 0.04 0.01 -0.04 1.46 1.45 2j4cA1 LYS 458 HG3 -0.02 -0.02 -0.24 -0.04 1.46 1.14 2j4cA1 LYS 458 HD2 -0.03 -0.03 0.10 -0.04 1.69 1.69 2j4cA1 LYS 458 HD3 -0.02 0.05 0.05 -0.04 1.68 1.71 2j4cA1 LYS 458 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2j4cA1 LYS 458 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2j4cA1 ALA 459 H 0.00 0.09 0.02 -0.55 8.40 7.97 2j4cA1 ALA 459 HA -0.03 0.15 0.40 -0.75 4.34 4.11 2j4cA1 ALA 459 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2j4cA1 GLU 460 H 0.04 0.04 -0.56 -0.55 8.60 7.57 2j4cA1 GLU 460 HA 0.08 0.03 0.39 -0.75 4.29 4.03 2j4cA1 GLU 460 HB2 0.12 0.27 -0.06 -0.04 2.09 2.38 2j4cA1 GLU 460 HB3 0.19 0.02 -0.04 -0.04 1.99 2.12 2j4cA1 GLU 460 HG2 0.33 0.03 -0.02 -0.04 2.34 2.63 2j4cA1 GLU 460 HG3 0.19 -0.07 0.01 -0.04 2.34 2.42 2j4cA1 GLU 461 H -0.02 0.33 -0.48 -0.55 8.60 7.88 2j4cA1 GLU 461 HA -0.14 0.06 0.26 -0.75 4.29 3.72 2j4cA1 GLU 461 HB2 -0.07 0.10 0.11 -0.04 2.09 2.19 2j4cA1 GLU 461 HB3 -0.06 0.07 0.15 -0.04 1.99 2.11 2j4cA1 GLU 461 HG2 -0.12 -0.11 -0.13 -0.04 2.34 1.94 2j4cA1 GLU 461 HG3 -0.16 0.19 0.00 -0.04 2.34 2.34 2j4cA1 ILE 462 H -0.04 0.37 -0.07 -0.55 8.25 7.96 2j4cA1 ILE 462 HA -0.03 0.06 0.35 -0.75 4.18 3.80 2j4cA1 ILE 462 HB -0.04 0.13 0.15 -0.04 1.89 2.09 2j4cA1 ILE 462 HG12 -0.03 0.00 0.02 -0.04 1.49 1.45 2j4cA1 ILE 462 HG13 -0.03 0.16 0.07 -0.04 1.21 1.38 2j4cA1 ILE 462 HG23 -0.02 0.00 -0.01 -0.04 0.93 0.86 2j4cA1 ILE 462 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 2j4cA1 LEU 463 H -0.02 0.35 -0.36 -0.55 8.37 7.79 2j4cA1 LEU 463 HA -0.03 0.09 0.41 -0.75 4.35 4.05 2j4cA1 LEU 463 HB2 -0.14 0.07 0.02 -0.04 1.64 1.55 2j4cA1 LEU 463 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 2j4cA1 LEU 463 HG -0.03 -0.01 -0.32 -0.04 1.64 1.23 2j4cA1 LEU 463 HD13 -0.14 0.07 -0.12 -0.04 0.93 0.70 2j4cA1 LEU 463 HD23 -0.58 -0.05 -0.27 -0.04 0.89 -0.04 2j4cA1 SER 464 H 0.08 0.63 -0.09 -0.55 8.46 8.52 2j4cA1 SER 464 HA 0.07 0.00 0.41 -0.75 4.49 4.22 2j4cA1 SER 464 HB2 -0.21 -0.06 0.10 -0.04 3.95 3.74 2j4cA1 SER 464 HB3 -0.17 0.10 0.01 -0.04 3.93 3.83 2j4cA1 ARG 465 H -0.05 0.66 -0.30 -0.55 8.46 8.23 2j4cA1 ARG 465 HA -0.04 0.03 0.34 -0.75 4.34 3.92 2j4cA1 ARG 465 HB2 -0.06 0.03 0.04 -0.04 1.90 1.87 2j4cA1 ARG 465 HB3 -0.03 0.09 0.09 -0.04 1.80 1.91 2j4cA1 ARG 465 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.52 2j4cA1 ARG 465 HG3 -0.00 -0.03 -0.17 -0.04 1.67 1.42 2j4cA1 ARG 465 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 2j4cA1 ARG 465 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.10 2j4cA1 SER 466 H -0.01 0.45 -0.23 -0.55 8.46 8.13 2j4cA1 SER 466 HA 0.04 0.01 0.47 -0.75 4.49 4.26 2j4cA1 SER 466 HB2 0.01 0.09 0.15 -0.04 3.95 4.16 2j4cA1 SER 466 HB3 0.01 0.05 0.20 -0.04 3.93 4.14 2j4cA1 ILE 467 H -0.01 0.75 -0.04 -0.55 8.25 8.39 2j4cA1 ILE 467 HA 0.12 0.00 0.38 -0.75 4.18 3.92 2j4cA1 ILE 467 HB -0.16 0.12 0.04 -0.04 1.89 1.85 2j4cA1 ILE 467 HG12 -0.10 -0.05 -0.06 -0.04 1.49 1.24 2j4cA1 ILE 467 HG13 -0.03 0.08 -0.01 -0.04 1.21 1.20 2j4cA1 ILE 467 HG23 -1.07 -0.02 -0.25 -0.04 0.93 -0.45 2j4cA1 ILE 467 HD13 0.01 -0.05 -0.17 -0.04 0.88 0.62 2j4cA1 VAL 468 H -0.07 0.67 -0.19 -0.55 8.24 8.09 2j4cA1 VAL 468 HA -0.09 0.03 0.35 -0.75 4.13 3.66 2j4cA1 VAL 468 HB -0.03 0.11 0.14 -0.04 2.12 2.29 2j4cA1 VAL 468 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 2j4cA1 VAL 468 HG23 -0.13 0.05 -0.03 -0.04 0.95 0.80 2j4cA1 LYS 469 H 0.05 0.53 -0.24 -0.55 8.42 8.21 2j4cA1 LYS 469 HA 0.08 0.02 0.40 -0.75 4.32 4.06 2j4cA1 LYS 469 HB2 0.06 0.00 0.12 -0.04 1.87 2.01 2j4cA1 LYS 469 HB3 0.09 0.11 0.23 -0.04 1.79 2.17 2j4cA1 LYS 469 HG2 0.08 -0.15 0.03 -0.04 1.46 1.38 2j4cA1 LYS 469 HG3 0.11 0.14 -0.15 -0.04 1.46 1.52 2j4cA1 LYS 469 HD2 0.10 -0.05 0.01 -0.04 1.69 1.71 2j4cA1 LYS 469 HD3 0.09 -0.02 0.12 -0.04 1.68 1.83 2j4cA1 LYS 469 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 2j4cA1 LYS 469 HE3 0.06 -0.09 0.01 -0.04 2.99 2.93 2j4cA1 ARG 470 H 0.20 0.64 -0.12 -0.55 8.46 8.63 2j4cA1 ARG 470 HA 0.22 0.14 0.16 -0.75 4.34 4.11 2j4cA1 ARG 470 HB2 0.55 0.03 0.18 -0.04 1.90 2.62 2j4cA1 ARG 470 HB3 0.57 -0.07 -0.05 -0.04 1.80 2.21 2j4cA1 ARG 470 HG2 0.34 0.18 -0.13 -0.04 1.67 2.01 2j4cA1 ARG 470 HG3 0.23 0.08 -0.05 -0.04 1.67 1.88 2j4cA1 ARG 470 HD2 0.27 -0.10 -0.16 -0.04 3.22 3.19 2j4cA1 ARG 470 HD3 0.48 -0.03 -0.07 -0.04 3.22 3.56 2j4cA1 TRP 471 H 0.64 0.87 -0.06 -0.55 7.97 8.87 2j4cA1 TRP 471 HA 0.05 -0.05 0.30 -0.75 4.62 4.17 2j4cA1 TRP 471 HB2 -0.04 0.16 0.09 -0.04 3.23 3.40 2j4cA1 TRP 471 HB3 -0.11 -0.00 -0.12 -0.04 3.23 2.96 2j4cA1 TRP 471 HD1 -0.04 0.03 -0.11 -0.04 7.22 7.06 2j4cA1 TRP 471 HE1 0.26 -0.08 -0.14 -0.04 10.20 10.20 2j4cA1 TRP 471 HE3 0.09 0.12 -0.02 -0.04 7.59 7.74 2j4cA1 TRP 471 HZ2 -0.08 -0.10 -0.17 -0.04 7.44 7.04 2j4cA1 TRP 471 HZ3 0.06 -0.01 -0.10 -0.04 7.13 7.05 2j4cA1 TRP 471 HH2 -1.02 -0.10 -0.15 -0.04 7.19 5.88 2j4cA1 ALA 472 H 0.18 0.58 -0.28 -0.55 8.40 8.33 2j4cA1 ALA 472 HA -0.01 -0.01 0.39 -0.75 4.34 3.96 2j4cA1 ALA 472 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2j4cA1 ASN 473 H 0.08 0.82 0.01 -0.55 8.53 8.90 2j4cA1 ASN 473 HA -0.11 -0.04 0.42 -0.75 4.76 4.27 2j4cA1 ASN 473 HB2 0.11 0.17 0.17 -0.04 2.88 3.29 2j4cA1 ASN 473 HB3 0.14 0.08 0.12 -0.04 2.79 3.09 2j4cA1 ASN 473 HD21 0.13 -0.20 -0.02 -0.04 7.03 6.91 2j4cA1 ASN 473 HD22 0.13 0.57 0.02 -0.04 7.74 8.41 2j4cA1 PHE 474 H 0.08 0.58 -0.41 -0.55 8.34 8.04 2j4cA1 PHE 474 HA -0.22 -0.20 0.01 -0.75 4.62 3.46 2j4cA1 PHE 474 HB2 -0.40 -0.06 -0.12 -0.04 3.15 2.53 2j4cA1 PHE 474 HB3 -0.28 0.16 0.01 -0.04 3.06 2.91 2j4cA1 PHE 474 HD2 -0.37 0.00 -0.33 -0.04 7.28 6.55 2j4cA1 PHE 474 HE2 -0.05 0.01 -0.31 -0.04 7.38 6.99 2j4cA1 PHE 474 HZ -0.03 0.15 -0.49 -0.04 7.32 6.91 2j4cA1 ALA 475 H -0.06 0.52 -0.20 -0.55 8.40 8.12 2j4cA1 ALA 475 HA -0.29 -0.02 0.28 -0.75 4.34 3.55 2j4cA1 ALA 475 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 2j4cA1 LYS 476 H -0.32 0.68 -0.02 -0.55 8.42 8.20 2j4cA1 LYS 476 HA -0.31 0.03 0.42 -0.75 4.32 3.71 2j4cA1 LYS 476 HB2 -1.23 -0.02 0.16 -0.04 1.87 0.74 2j4cA1 LYS 476 HB3 -1.57 -0.05 -0.01 -0.04 1.79 0.12 2j4cA1 LYS 476 HG2 -0.28 -0.05 0.07 -0.04 1.46 1.16 2j4cA1 LYS 476 HG3 -0.28 0.05 0.06 -0.04 1.46 1.24 2j4cA1 LYS 476 HD2 -0.33 -0.04 -0.10 -0.04 1.69 1.18 2j4cA1 LYS 476 HD3 -0.27 -0.05 0.00 -0.04 1.68 1.32 2j4cA1 LYS 476 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2j4cA1 LYS 476 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.85 2j4cA1 TYR 477 H -0.41 0.57 0.00 -0.55 8.29 7.90 2j4cA1 TYR 477 HA -0.08 0.19 0.84 -0.75 4.56 4.77 2j4cA1 TYR 477 HB2 -0.06 0.03 0.07 -0.04 3.06 3.06 2j4cA1 TYR 477 HB3 -0.04 -0.07 0.11 -0.04 2.98 2.94 2j4cA1 TYR 477 HD2 -0.02 0.08 -0.09 -0.04 7.15 7.08 2j4cA1 TYR 477 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 2j4cA1 GLY 478 H -0.33 0.48 -0.16 -0.55 8.43 7.88 2j4cA1 GLY 478 HA2 -0.75 0.14 0.34 -0.51 4.01 3.24 2j4cA1 GLY 478 HA3 -0.19 0.01 0.49 -0.51 4.01 3.82 2j4cA1 ASN 479 H -0.08 0.30 -0.34 -0.55 8.53 7.87 2j4cA1 ASN 479 HA -0.36 0.17 0.64 -0.75 4.76 4.46 2j4cA1 ASN 479 HB2 0.03 0.14 -0.26 -0.04 2.88 2.75 2j4cA1 ASN 479 HB3 0.02 -0.10 0.01 -0.04 2.79 2.68 2j4cA1 ASN 479 HD21 0.12 -0.06 -0.04 -0.04 7.03 7.01 2j4cA1 ASN 479 HD22 0.07 0.05 -0.05 -0.04 7.74 7.77 2j4cA1 PRO 480 HA -0.05 0.27 0.41 -0.51 4.44 4.56 2j4cA1 PRO 480 HB2 -0.30 -0.05 0.08 -0.04 2.28 1.97 2j4cA1 PRO 480 HB3 -0.67 0.02 -0.03 -0.04 2.02 1.29 2j4cA1 PRO 480 HG2 -1.12 0.02 -0.11 -0.04 2.03 0.78 2j4cA1 PRO 480 HG3 -2.21 -0.00 -0.05 -0.04 2.03 -0.27 2j4cA1 PRO 480 HD2 -2.05 0.13 0.03 -0.04 3.68 1.75 2j4cA1 PRO 480 HD3 -1.28 0.16 -0.07 -0.04 3.65 2.42 2j4cA1 GLN 481 H 0.00 0.39 -0.56 -0.55 8.47 7.75 2j4cA1 GLN 481 HA 0.20 0.11 0.48 -0.75 4.36 4.39 2j4cA1 GLN 481 HB2 0.08 0.04 -0.07 -0.04 2.15 2.16 2j4cA1 GLN 481 HB3 0.11 -0.08 -0.08 -0.04 2.02 1.93 2j4cA1 GLN 481 HG2 0.03 0.03 -0.17 -0.04 2.40 2.26 2j4cA1 GLN 481 HG3 0.09 0.01 -0.08 -0.04 2.39 2.36 2j4cA1 GLN 481 HE21 0.30 0.38 0.06 -0.04 6.97 7.66 2j4cA1 GLN 481 HE22 0.09 0.01 -0.11 -0.04 7.69 7.65 2j4cA1 GLU 482 H 0.13 0.23 -0.14 -0.55 8.60 8.28 2j4cA1 GLU 482 HA 0.10 0.15 0.67 -0.75 4.29 4.46 2j4cA1 GLU 482 HB2 0.14 0.09 -0.08 -0.04 2.09 2.20 2j4cA1 GLU 482 HB3 0.10 0.01 0.15 -0.04 1.99 2.21 2j4cA1 GLU 482 HG2 0.08 0.05 0.06 -0.04 2.34 2.49 2j4cA1 GLU 482 HG3 0.07 -0.01 0.04 -0.04 2.34 2.41 2j4cA1 THR 483 H 0.08 0.23 -0.16 -0.55 8.28 7.88 2j4cA1 THR 483 HA 0.06 0.13 0.37 -0.75 4.39 4.20 2j4cA1 THR 483 HB 0.04 0.02 0.07 -0.04 4.32 4.40 2j4cA1 THR 483 HG23 0.06 0.02 -0.10 -0.04 1.22 1.15 2j4cA1 GLN 484 H 0.05 0.04 -0.32 -0.55 8.47 7.70 2j4cA1 GLN 484 HA 0.03 0.23 0.82 -0.75 4.36 4.68 2j4cA1 GLN 484 HB2 0.03 -0.07 0.09 -0.04 2.15 2.16 2j4cA1 GLN 484 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 2j4cA1 GLN 484 HG2 0.04 -0.05 -0.17 -0.04 2.40 2.18 2j4cA1 GLN 484 HG3 0.05 -0.01 0.01 -0.04 2.39 2.40 2j4cA1 GLN 484 HE21 0.04 0.05 -0.01 -0.04 6.97 7.00 2j4cA1 GLN 484 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.66 2j4cA1 ASN 485 H 0.03 0.08 -0.00 -0.55 8.53 8.10 2j4cA1 ASN 485 HA 0.02 0.03 0.47 -0.75 4.76 4.52 2j4cA1 ASN 485 HB2 0.02 0.01 0.15 -0.04 2.88 3.02 2j4cA1 ASN 485 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 2j4cA1 ASN 485 HD21 0.01 0.02 -0.00 -0.04 7.03 7.01 2j4cA1 ASN 485 HD22 0.01 0.00 0.01 -0.04 7.74 7.71 2j4cA1 ALA 486 H 0.02 0.24 0.32 -0.55 8.40 8.44 2j4cA1 ALA 486 HA 0.03 0.06 0.25 -0.75 4.34 3.92 2j4cA1 ALA 486 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 2j4cA1 SER 487 H 0.04 0.16 0.07 -0.55 8.46 8.19 2j4cA1 SER 487 HA 0.03 0.11 0.93 -0.75 4.49 4.80 2j4cA1 SER 487 HB2 0.06 0.07 -0.02 -0.04 3.95 4.02 2j4cA1 SER 487 HB3 0.03 -0.10 0.12 -0.04 3.93 3.94 2j4cA1 THR 488 H 0.03 0.08 0.13 -0.55 8.28 7.97 2j4cA1 THR 488 HA 0.05 0.01 0.41 -0.75 4.39 4.10 2j4cA1 THR 488 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 2j4cA1 THR 488 HG23 0.03 0.04 -0.23 -0.04 1.22 1.02 2j4cA1 SER 489 H 0.08 0.05 0.15 -0.55 8.46 8.19 2j4cA1 SER 489 HA 0.17 0.05 0.38 -0.75 4.49 4.33 2j4cA1 SER 489 HB2 0.10 0.03 0.06 -0.04 3.95 4.10 2j4cA1 SER 489 HB3 0.12 -0.04 0.02 -0.04 3.93 3.98 2j4cA1 TRP 490 H 0.36 0.12 -0.01 -0.55 7.97 7.90 2j4cA1 TRP 490 HA 0.16 0.17 0.78 -0.75 4.62 4.98 2j4cA1 TRP 490 HB2 0.13 0.03 -0.07 -0.04 3.23 3.27 2j4cA1 TRP 490 HB3 0.14 -0.04 0.00 -0.04 3.23 3.29 2j4cA1 TRP 490 HD1 0.31 0.22 -0.18 -0.04 7.22 7.53 2j4cA1 TRP 490 HE1 0.38 -0.04 0.04 -0.04 10.20 10.54 2j4cA1 TRP 490 HE3 0.07 0.23 -0.04 -0.04 7.59 7.80 2j4cA1 TRP 490 HZ2 0.28 -0.08 -0.63 -0.04 7.44 6.97 2j4cA1 TRP 490 HZ3 0.03 -0.00 -0.11 -0.04 7.13 7.01 2j4cA1 TRP 490 HH2 -0.05 -0.06 -0.18 -0.04 7.19 6.85 2j4cA1 PRO 491 HA 0.24 0.02 0.41 -0.51 4.44 4.60 2j4cA1 PRO 491 HB2 0.13 0.08 0.00 -0.04 2.28 2.46 2j4cA1 PRO 491 HB3 0.15 -0.02 0.02 -0.04 2.02 2.13 2j4cA1 PRO 491 HG2 0.33 0.05 -0.17 -0.04 2.03 2.20 2j4cA1 PRO 491 HG3 0.15 -0.01 -0.04 -0.04 2.03 2.09 2j4cA1 PRO 491 HD2 0.43 0.06 0.12 -0.04 3.68 4.24 2j4cA1 PRO 491 HD3 0.24 0.24 -0.02 -0.04 3.65 4.07 2j4cA1 VAL 492 H 0.05 0.03 0.17 -0.55 8.24 7.93 2j4cA1 VAL 492 HA -0.67 0.25 0.64 -0.75 4.13 3.59 2j4cA1 VAL 492 HB -0.06 -0.10 0.12 -0.04 2.12 2.03 2j4cA1 VAL 492 HG13 -0.16 -0.03 -0.10 -0.04 0.97 0.64 2j4cA1 VAL 492 HG23 -0.22 0.01 0.06 -0.04 0.95 0.76 2j4cA1 PHE 493 H -0.09 1.12 0.43 -0.55 8.34 9.26 2j4cA1 PHE 493 HA 0.06 0.01 0.84 -0.75 4.62 4.77 2j4cA1 PHE 493 HB2 0.16 -0.03 -0.00 -0.04 3.15 3.23 2j4cA1 PHE 493 HB3 0.03 -0.02 0.02 -0.04 3.06 3.05 2j4cA1 PHE 493 HD2 0.13 0.13 -0.31 -0.04 7.28 7.19 2j4cA1 PHE 493 HE2 -0.06 -0.03 -0.23 -0.04 7.38 7.01 2j4cA1 PHE 493 HZ -0.09 0.01 -0.11 -0.04 7.32 7.08 2j4cA1 LYS 494 H -0.27 0.08 0.23 -0.55 8.42 7.91 2j4cA1 LYS 494 HA -0.01 0.28 0.79 -0.75 4.32 4.62 2j4cA1 LYS 494 HB2 -0.12 -0.11 0.16 -0.04 1.87 1.76 2j4cA1 LYS 494 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.73 2j4cA1 LYS 494 HG2 -0.03 0.13 -0.03 -0.04 1.46 1.48 2j4cA1 LYS 494 HG3 -0.05 0.02 -0.28 -0.04 1.46 1.11 2j4cA1 LYS 494 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 2j4cA1 LYS 494 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 2j4cA1 LYS 494 HE2 -0.01 0.07 -0.01 -0.04 2.99 2.99 2j4cA1 LYS 494 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2j4cA1 SER 495 H 0.00 0.26 0.11 -0.55 8.46 8.29 2j4cA1 SER 495 HA 0.06 0.09 0.29 -0.75 4.49 4.19 2j4cA1 SER 495 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.87 2j4cA1 SER 495 HB3 0.05 0.06 0.09 -0.04 3.93 4.09 2j4cA1 THR 496 H -0.10 -0.09 -0.48 -0.55 8.28 7.06 2j4cA1 THR 496 HA -0.05 0.28 0.95 -0.75 4.39 4.82 2j4cA1 THR 496 HB -0.04 0.02 -0.05 -0.04 4.32 4.21 2j4cA1 THR 496 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 2j4cA1 GLU 497 H -0.13 -0.02 0.04 -0.55 8.60 7.95 2j4cA1 GLU 497 HA -0.08 0.16 0.62 -0.75 4.29 4.24 2j4cA1 GLU 497 HB2 -0.11 -0.06 0.11 -0.04 2.09 2.00 2j4cA1 GLU 497 HB3 -0.08 0.02 -0.04 -0.04 1.99 1.85 2j4cA1 GLU 497 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.29 2j4cA1 GLU 497 HG3 -0.05 -0.04 -0.02 -0.04 2.34 2.18 2j4cA1 GLN 498 H -0.40 0.37 0.03 -0.55 8.47 7.92 2j4cA1 GLN 498 HA -1.63 0.07 0.32 -0.75 4.36 2.37 2j4cA1 GLN 498 HB2 -0.13 -0.19 0.10 -0.04 2.15 1.89 2j4cA1 GLN 498 HB3 -0.40 0.00 -0.02 -0.04 2.02 1.56 2j4cA1 GLN 498 HG2 -0.32 0.13 -0.29 -0.04 2.40 1.88 2j4cA1 GLN 498 HG3 -0.18 -0.06 -0.98 -0.04 2.39 1.12 2j4cA1 GLN 498 HE21 0.05 -0.07 -0.05 -0.04 6.97 6.86 2j4cA1 GLN 498 HE22 0.02 0.26 -0.05 -0.04 7.69 7.89 2j4cA1 LYS 499 H -0.24 0.06 0.08 -0.55 8.42 7.77 2j4cA1 LYS 499 HA 0.03 0.31 0.97 -0.75 4.32 4.87 2j4cA1 LYS 499 HB2 0.08 0.05 -0.01 -0.04 1.87 1.96 2j4cA1 LYS 499 HB3 0.06 0.04 0.00 -0.04 1.79 1.85 2j4cA1 LYS 499 HG2 -0.03 0.06 -0.15 -0.04 1.46 1.31 2j4cA1 LYS 499 HG3 -0.05 -0.14 -0.13 -0.04 1.46 1.10 2j4cA1 LYS 499 HD2 0.05 0.00 -0.03 -0.04 1.69 1.66 2j4cA1 LYS 499 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2j4cA1 LYS 499 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.89 2j4cA1 LYS 499 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2j4cA1 TYR 500 H -0.11 0.50 0.34 -0.55 8.29 8.47 2j4cA1 TYR 500 HA 0.53 0.26 0.89 -0.75 4.56 5.49 2j4cA1 TYR 500 HB2 0.55 0.06 -0.25 -0.04 3.06 3.37 2j4cA1 TYR 500 HB3 0.41 -0.03 -0.26 -0.04 2.98 3.07 2j4cA1 TYR 500 HD2 0.19 0.08 -0.35 -0.04 7.15 7.02 2j4cA1 TYR 500 HE2 0.01 0.03 -0.37 -0.04 6.85 6.49 2j4cA1 LEU 501 H 0.23 0.65 0.39 -0.55 8.37 9.10 2j4cA1 LEU 501 HA -0.14 0.25 0.98 -0.75 4.35 4.69 2j4cA1 LEU 501 HB2 -0.77 0.05 0.03 -0.04 1.64 0.91 2j4cA1 LEU 501 HB3 -1.48 -0.03 0.10 -0.04 1.64 0.19 2j4cA1 LEU 501 HG -0.32 0.06 -0.30 -0.04 1.64 1.04 2j4cA1 LEU 501 HD13 -0.13 0.03 -0.15 -0.04 0.93 0.64 2j4cA1 LEU 501 HD23 -0.74 -0.02 -0.15 -0.04 0.89 -0.06 2j4cA1 THR 502 H -0.04 0.48 0.33 -0.55 8.28 8.50 2j4cA1 THR 502 HA 0.27 0.11 0.93 -0.75 4.39 4.95 2j4cA1 THR 502 HB 0.15 -0.01 0.02 -0.04 4.32 4.44 2j4cA1 THR 502 HG23 0.31 0.02 -0.06 -0.04 1.22 1.45 2j4cA1 LEU 503 H 0.06 0.51 0.23 -0.55 8.37 8.63 2j4cA1 LEU 503 HA -0.10 0.24 0.90 -0.75 4.35 4.63 2j4cA1 LEU 503 HB2 0.06 -0.16 0.11 -0.04 1.64 1.61 2j4cA1 LEU 503 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 2j4cA1 LEU 503 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 2j4cA1 LEU 503 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 2j4cA1 LEU 503 HD23 -0.12 0.06 -0.15 -0.04 0.89 0.64 2j4cA1 ASN 504 H -0.14 0.41 0.06 -0.55 8.53 8.31 2j4cA1 ASN 504 HA -0.31 0.06 0.56 -0.75 4.76 4.31 2j4cA1 ASN 504 HB2 -0.09 0.04 -0.43 -0.04 2.88 2.36 2j4cA1 ASN 504 HB3 -0.09 0.01 -0.34 -0.04 2.79 2.33 2j4cA1 ASN 504 HD21 -0.03 0.07 0.01 -0.04 7.03 7.03 2j4cA1 ASN 504 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.60 2j4cA1 THR 505 H -0.25 0.09 0.08 -0.55 8.28 7.66 2j4cA1 THR 505 HA -0.22 0.17 0.55 -0.75 4.39 4.14 2j4cA1 THR 505 HB -0.17 -0.01 -0.04 -0.04 4.32 4.06 2j4cA1 THR 505 HG23 -0.80 -0.00 -0.12 -0.04 1.22 0.25 2j4cA1 GLU 506 H -0.10 -0.13 -0.12 -0.55 8.60 7.71 2j4cA1 GLU 506 HA -0.04 0.12 0.37 -0.75 4.29 3.98 2j4cA1 GLU 506 HB2 -0.03 0.05 0.07 -0.04 2.09 2.13 2j4cA1 GLU 506 HB3 -0.02 0.03 0.16 -0.04 1.99 2.12 2j4cA1 GLU 506 HG2 -0.02 0.02 0.01 -0.04 2.34 2.30 2j4cA1 GLU 506 HG3 -0.03 -0.11 0.06 -0.04 2.34 2.23 2j4cA1 SER 507 H -0.02 0.10 0.04 -0.55 8.46 8.04 2j4cA1 SER 507 HA -0.02 0.18 0.78 -0.75 4.49 4.67 2j4cA1 SER 507 HB2 -0.01 0.12 -0.01 -0.04 3.95 4.01 2j4cA1 SER 507 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 2j4cA1 THR 508 H -0.03 0.20 0.13 -0.55 8.28 8.03 2j4cA1 THR 508 HA -0.04 0.00 0.39 -0.75 4.39 3.99 2j4cA1 THR 508 HB -0.05 0.01 0.14 -0.04 4.32 4.38 2j4cA1 THR 508 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.18 2j4cA1 ARG 509 H -0.03 0.13 0.28 -0.55 8.46 8.29 2j4cA1 ARG 509 HA -0.03 0.20 0.87 -0.75 4.34 4.62 2j4cA1 ARG 509 HB2 -0.02 -0.08 -0.01 -0.04 1.90 1.75 2j4cA1 ARG 509 HB3 -0.03 0.09 -0.00 -0.04 1.80 1.81 2j4cA1 ARG 509 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.60 2j4cA1 ARG 509 HG3 -0.01 0.13 -0.58 -0.04 1.67 1.16 2j4cA1 ARG 509 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.10 2j4cA1 ARG 509 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 2j4cA1 ILE 510 H -0.04 0.17 0.20 -0.55 8.25 8.03 2j4cA1 ILE 510 HA -0.11 0.28 0.96 -0.75 4.18 4.55 2j4cA1 ILE 510 HB -0.01 -0.07 0.19 -0.04 1.89 1.95 2j4cA1 ILE 510 HG12 0.06 -0.02 0.01 -0.04 1.49 1.50 2j4cA1 ILE 510 HG13 0.06 0.05 0.00 -0.04 1.21 1.29 2j4cA1 ILE 510 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.73 2j4cA1 ILE 510 HD13 0.02 0.08 -0.17 -0.04 0.88 0.77 2j4cA1 MET 511 H -0.47 0.56 0.35 -0.55 8.47 8.37 2j4cA1 MET 511 HA -0.14 0.17 0.84 -0.75 4.52 4.64 2j4cA1 MET 511 HB2 -0.60 -0.01 -0.06 -0.04 2.15 1.44 2j4cA1 MET 511 HB3 -0.17 -0.00 0.07 -0.04 2.03 1.88 2j4cA1 MET 511 HG2 -0.03 -0.00 0.07 -0.04 2.63 2.62 2j4cA1 MET 511 HG3 -0.09 0.10 -0.24 -0.04 2.56 2.29 2j4cA1 MET 511 HE3 0.02 -0.00 -0.08 -0.04 2.10 2.00 2j4cA1 THR 512 H -0.00 0.16 0.17 -0.55 8.28 8.06 2j4cA1 THR 512 HA 0.10 0.33 1.17 -0.75 4.39 5.24 2j4cA1 THR 512 HB 0.01 0.15 0.07 -0.04 4.32 4.51 2j4cA1 THR 512 HG23 -0.03 -0.02 -0.29 -0.04 1.22 0.84 2j4cA1 LYS 513 H 0.10 0.70 0.28 -0.55 8.42 8.94 2j4cA1 LYS 513 HA 0.07 0.07 0.30 -0.75 4.32 4.01 2j4cA1 LYS 513 HB2 0.04 -0.01 -0.09 -0.04 1.87 1.77 2j4cA1 LYS 513 HB3 0.03 -0.07 0.09 -0.04 1.79 1.81 2j4cA1 LYS 513 HG2 0.00 0.06 -0.05 -0.04 1.46 1.43 2j4cA1 LYS 513 HG3 0.00 0.14 -0.03 -0.04 1.46 1.53 2j4cA1 LYS 513 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.52 2j4cA1 LYS 513 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.56 2j4cA1 LYS 513 HE2 -0.01 0.08 0.00 -0.04 2.99 3.02 2j4cA1 LYS 513 HE3 -0.02 0.08 0.02 -0.04 2.99 3.03 2j4cA1 LEU 514 H -0.02 0.12 -0.20 -0.55 8.37 7.73 2j4cA1 LEU 514 HA -0.12 0.00 0.32 -0.75 4.35 3.80 2j4cA1 LEU 514 HB2 -1.40 0.03 -0.08 -0.04 1.64 0.15 2j4cA1 LEU 514 HB3 -0.50 0.03 -0.03 -0.04 1.64 1.10 2j4cA1 LEU 514 HG -0.28 -0.01 -0.38 -0.04 1.64 0.93 2j4cA1 LEU 514 HD13 -0.91 -0.02 -0.08 -0.04 0.93 -0.12 2j4cA1 LEU 514 HD23 -0.29 0.01 -0.15 -0.04 0.89 0.41 2j4cA1 ARG 515 H -0.05 0.12 0.17 -0.55 8.46 8.16 2j4cA1 ARG 515 HA 0.04 -0.03 0.35 -0.75 4.34 3.96 2j4cA1 ARG 515 HB2 0.03 0.25 -0.19 -0.04 1.90 1.96 2j4cA1 ARG 515 HB3 0.14 -0.12 0.16 -0.04 1.80 1.94 2j4cA1 ARG 515 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.51 2j4cA1 ARG 515 HG3 0.06 0.01 -0.14 -0.04 1.67 1.56 2j4cA1 ARG 515 HD2 0.20 -0.03 0.01 -0.04 3.22 3.37 2j4cA1 ARG 515 HD3 0.12 0.02 0.04 -0.04 3.22 3.35 2j4cA1 ALA 516 H 0.03 0.25 -0.08 -0.55 8.40 8.05 2j4cA1 ALA 516 HA 0.04 0.13 0.21 -0.75 4.34 3.97 2j4cA1 ALA 516 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 2j4cA1 GLN 517 H 0.04 0.09 -0.04 -0.55 8.47 8.01 2j4cA1 GLN 517 HA 0.06 0.11 0.36 -0.75 4.36 4.14 2j4cA1 GLN 517 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 2j4cA1 GLN 517 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 2j4cA1 GLN 517 HG2 0.13 -0.01 0.05 -0.04 2.40 2.54 2j4cA1 GLN 517 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 2j4cA1 GLN 517 HE21 -0.54 0.12 0.01 -0.04 6.97 6.52 2j4cA1 GLN 517 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2j4cA1 GLN 518 H 0.11 0.03 -0.25 -0.55 8.47 7.82 2j4cA1 GLN 518 HA 0.20 0.13 0.44 -0.75 4.36 4.37 2j4cA1 GLN 518 HB2 0.27 0.04 0.05 -0.04 2.15 2.48 2j4cA1 GLN 518 HB3 0.49 0.01 -0.01 -0.04 2.02 2.46 2j4cA1 GLN 518 HG2 0.18 0.02 -0.01 -0.04 2.40 2.55 2j4cA1 GLN 518 HG3 -0.11 0.09 -0.02 -0.04 2.39 2.30 2j4cA1 GLN 518 HE21 0.04 -0.04 0.02 -0.04 6.97 6.95 2j4cA1 GLN 518 HE22 0.03 0.08 0.00 -0.04 7.69 7.76 2j4cA1 CYS 519 H 0.17 0.74 -0.06 -0.55 8.50 8.80 2j4cA1 CYS 519 HA 0.43 0.01 0.52 -0.75 4.58 4.79 2j4cA1 CYS 519 HB2 0.12 0.24 0.08 -0.04 2.97 3.38 2j4cA1 CYS 519 HB3 0.15 -0.02 0.04 -0.04 2.97 3.10 2j4cA1 ARG 520 H 0.09 0.37 -0.36 -0.55 8.46 8.00 2j4cA1 ARG 520 HA 0.07 0.07 0.41 -0.75 4.34 4.13 2j4cA1 ARG 520 HB2 0.03 0.12 0.08 -0.04 1.90 2.08 2j4cA1 ARG 520 HB3 0.03 -0.04 0.03 -0.04 1.80 1.77 2j4cA1 ARG 520 HG2 0.05 -0.03 0.00 -0.04 1.67 1.65 2j4cA1 ARG 520 HG3 0.05 0.49 0.10 -0.04 1.67 2.26 2j4cA1 ARG 520 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2j4cA1 ARG 520 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 2j4cA1 PHE 521 H -0.00 0.30 -0.29 -0.55 8.34 7.80 2j4cA1 PHE 521 HA -0.14 0.01 0.51 -0.75 4.62 4.23 2j4cA1 PHE 521 HB2 -1.00 0.04 0.12 -0.04 3.15 2.27 2j4cA1 PHE 521 HB3 -0.80 0.24 0.21 -0.04 3.06 2.67 2j4cA1 PHE 521 HD2 -1.38 0.03 -0.08 -0.04 7.28 5.81 2j4cA1 PHE 521 HE2 -1.01 -0.01 -0.11 -0.04 7.38 6.20 2j4cA1 PHE 521 HZ -0.22 -0.05 -0.22 -0.04 7.32 6.79 2j4cA1 TRP 522 H 0.13 0.40 -0.06 -0.55 7.97 7.89 2j4cA1 TRP 522 HA -0.01 0.02 0.47 -0.75 4.62 4.35 2j4cA1 TRP 522 HB2 0.16 0.00 0.07 -0.04 3.23 3.42 2j4cA1 TRP 522 HB3 0.20 0.07 -0.02 -0.04 3.23 3.44 2j4cA1 TRP 522 HD1 0.27 -0.04 -0.27 -0.04 7.22 7.14 2j4cA1 TRP 522 HE1 0.67 -0.05 -0.05 -0.04 10.20 10.72 2j4cA1 TRP 522 HE3 -0.24 0.05 0.01 -0.04 7.59 7.37 2j4cA1 TRP 522 HZ2 -0.09 -0.05 0.01 -0.04 7.44 7.27 2j4cA1 TRP 522 HZ3 -2.56 0.02 -0.04 -0.04 7.13 4.50 2j4cA1 TRP 522 HH2 -0.88 -0.02 -0.04 -0.04 7.19 6.21 2j4cA1 THR 523 H 0.21 0.69 -0.09 -0.55 8.28 8.54 2j4cA1 THR 523 HA 0.16 0.14 0.60 -0.75 4.39 4.54 2j4cA1 THR 523 HB 0.10 0.01 0.04 -0.04 4.32 4.43 2j4cA1 THR 523 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.21 2j4cA1 SER 524 H 0.06 0.28 -0.18 -0.55 8.46 8.07 2j4cA1 SER 524 HA 0.05 0.21 0.92 -0.75 4.49 4.92 2j4cA1 SER 524 HB2 0.05 0.09 0.15 -0.04 3.95 4.20 2j4cA1 SER 524 HB3 0.05 -0.05 0.01 -0.04 3.93 3.90 2j4cA1 PHE 525 H 0.04 0.25 0.15 -0.55 8.34 8.23 2j4cA1 PHE 525 HA -0.10 0.11 0.62 -0.75 4.62 4.51 2j4cA1 PHE 525 HB2 -0.13 -0.03 0.09 -0.04 3.15 3.04 2j4cA1 PHE 525 HB3 -0.49 0.09 0.28 -0.04 3.06 2.90 2j4cA1 PHE 525 HD2 -0.39 0.03 -0.02 -0.04 7.28 6.85 2j4cA1 PHE 525 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 2j4cA1 PHE 525 HZ 0.13 -0.05 -0.08 -0.04 7.32 7.27 2j4cA1 PHE 526 H -0.39 0.78 0.19 -0.55 8.34 8.36 2j4cA1 PHE 526 HA -0.84 -0.11 0.33 -0.75 4.62 3.25 2j4cA1 PHE 526 HB2 -0.86 0.00 0.08 -0.04 3.15 2.33 2j4cA1 PHE 526 HB3 -0.02 0.22 0.08 -0.04 3.06 3.30 2j4cA1 PHE 526 HD2 -0.15 0.03 -0.05 -0.04 7.28 7.07 2j4cA1 PHE 526 HE2 -0.06 0.00 -0.07 -0.04 7.38 7.22 2j4cA1 PHE 526 HZ -0.04 -0.02 -0.07 -0.04 7.32 7.15 2j4cA1 PRO 527 HA -0.09 0.01 0.33 -0.51 4.44 4.18 2j4cA1 PRO 527 HB2 -0.03 0.07 -0.15 -0.04 2.28 2.13 2j4cA1 PRO 527 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 2j4cA1 PRO 527 HG2 0.06 0.24 -0.17 -0.04 2.03 2.12 2j4cA1 PRO 527 HG3 0.13 0.01 -0.01 -0.04 2.03 2.12 2j4cA1 PRO 527 HD2 -0.03 0.05 -1.02 -0.04 3.68 2.64 2j4cA1 PRO 527 HD3 0.14 0.24 -0.19 -0.04 3.65 3.79 2j4cA1 LYS 528 H -0.32 0.51 -0.73 -0.55 8.42 7.33 2j4cA1 LYS 528 HA -0.14 0.10 0.69 -0.75 4.32 4.22 2j4cA1 LYS 528 HB2 -0.26 0.16 0.11 -0.04 1.87 1.84 2j4cA1 LYS 528 HB3 -0.08 -0.15 0.04 -0.04 1.79 1.56 2j4cA1 LYS 528 HG2 -0.04 -0.06 -0.04 -0.04 1.46 1.27 2j4cA1 LYS 528 HG3 -0.06 0.19 0.01 -0.04 1.46 1.55 2j4cA1 LYS 528 HD2 0.04 -0.11 0.01 -0.04 1.69 1.59 2j4cA1 LYS 528 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2j4cA1 LYS 528 HE2 0.13 0.25 0.10 -0.04 2.99 3.42 2j4cA1 LYS 528 HE3 0.24 -0.03 0.07 -0.04 2.99 3.22 2j4cA1 VAL 529 H -0.57 0.34 -0.04 -0.55 8.24 7.42 2j4cA1 VAL 529 HA -0.13 0.08 0.31 -0.75 4.13 3.63 2j4cA1 VAL 529 HB -0.13 -0.17 0.08 -0.04 2.12 1.85 2j4cA1 VAL 529 HG13 -0.59 0.02 -0.01 -0.04 0.97 0.36 2j4cA1 VAL 529 HG23 -0.64 0.06 0.08 -0.04 0.95 0.41