============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. PHE 10 1.000 2.153 48.084 33.437 -99.200 -91.000 TRP 32 1.040 -17.999 68.177 25.010 -99.200 -91.000 TRP6 32 1.020 -15.810 67.336 25.169 -99.200 -91.000 PHE 62 1.000 0.723 73.087 13.475 -99.200 -91.000 HIS 70 0.900 9.053 68.178 16.429 -99.200 -91.000 PHE 94 1.000 -8.842 55.959 15.141 -99.200 -91.000 TYR 104 0.840 -3.318 66.983 25.177 -99.200 -91.000 TYR 113 0.840 3.932 55.892 25.753 -99.200 -91.000 TRP 139 1.040 -31.525 66.138 9.526 -99.200 -91.000 TRP6 139 1.020 -33.464 65.822 8.201 -99.200 -91.000 TYR 144 0.840 -23.273 63.897 10.587 -99.200 -91.000 TYR 147 0.840 -26.485 53.888 8.219 -99.200 -91.000 TYR 167 0.840 -23.402 55.941 5.574 -99.200 -91.000 HIS 169 0.900 -23.352 61.360 2.841 -99.200 -91.000 HIS 171 0.900 -23.415 64.224 -0.420 -99.200 -91.000 PHE 174 1.000 -14.097 61.273 5.966 -99.200 -91.000 TYR 180 0.840 -13.438 47.757 18.559 -99.200 -91.000 HIS 185 0.900 -11.240 33.390 28.472 -99.200 -91.000 PHE 187 1.000 -6.429 33.210 29.443 -99.200 -91.000 TRP 191 1.040 -2.066 34.976 35.133 -99.200 -91.000 TRP6 191 1.020 -0.320 35.699 33.727 -99.200 -91.000 PHE 194 1.000 -5.360 42.987 24.443 -99.200 -91.000 TYR 198 0.840 -9.075 49.308 15.214 -99.200 -91.000 TYR 200 0.840 -9.835 53.768 9.738 -99.200 -91.000 TYR 211 0.840 -9.582 50.018 0.372 -99.200 -91.000 TRP 215 1.040 -6.510 41.928 12.072 -99.200 -91.000 TRP6 215 1.020 -8.294 40.562 12.800 -99.200 -91.000 TYR 221 0.840 -0.286 38.593 37.871 -99.200 -91.000 TYR 234 0.840 -0.714 43.281 9.798 -99.200 -91.000 HIS 236 0.900 -2.121 46.130 4.240 -99.200 -91.000 TYR 240 0.840 -5.232 52.147 -3.714 -99.200 -91.000 TYR 242 0.840 -8.611 57.390 -7.435 -99.200 -91.000 TYR 251 0.840 4.666 43.392 10.287 -99.200 -91.000 TRP 255 1.040 7.000 41.084 29.331 -99.200 -91.000 TRP6 255 1.020 8.968 40.144 30.234 -99.200 -91.000 HIS 263 0.900 2.444 55.192 50.964 -99.200 -91.000 TRP 272 1.040 11.181 44.407 16.815 -99.200 -91.000 TRP6 272 1.020 9.439 43.471 15.561 -99.200 -91.000 TYR 283 0.840 5.169 61.507 -5.028 -99.200 -91.000 TYR 288 0.840 14.124 52.606 1.532 -99.200 -91.000 TYR 296 0.840 9.508 51.319 29.023 -99.200 -91.000 PHE 306 1.000 9.663 67.926 49.286 -99.200 -91.000 PHE 308 1.000 11.321 63.516 45.236 -99.200 -91.000 PHE 320 1.000 17.584 57.287 15.343 -99.200 -91.000 HIS 323 0.900 18.501 60.714 20.809 -99.200 -91.000 TRP 326 1.040 17.807 62.703 30.945 -99.200 -91.000 TRP6 326 1.020 17.796 63.732 33.060 -99.200 -91.000 TRP 332 1.040 7.103 71.175 49.504 -99.200 -91.000 TRP6 332 1.020 7.909 73.347 49.950 -99.200 -91.000 PHE 334 1.000 2.806 75.718 48.253 -99.200 -91.000 TYR 338 0.840 -3.702 76.127 47.837 -99.200 -91.000 PHE 340 1.000 7.730 75.022 41.756 -99.200 -91.000 TYR 344 0.840 16.258 68.566 31.397 -99.200 -91.000 TYR 348 0.840 13.881 59.368 19.642 -99.200 -91.000 TYR 357 0.840 16.314 55.506 3.381 -99.200 -91.000 PHE 359 1.000 14.946 65.132 -7.324 -99.200 -91.000 TYR 360 0.840 13.683 67.578 -3.349 -99.200 -91.000 TRP 373 1.040 15.244 73.444 31.459 -99.200 -91.000 TRP6 373 1.020 15.946 73.617 29.198 -99.200 -91.000 PHE 377 1.000 3.874 78.166 42.393 -99.200 -91.000 TRP 386 1.040 -6.048 77.153 41.736 -99.200 -91.000 TRP6 386 1.020 -3.772 77.718 41.676 -99.200 -91.000 TYR 391 0.840 4.722 75.234 27.230 -99.200 -91.000 TYR 401 0.840 15.345 71.654 -0.614 -99.200 -91.000 HIS 404 0.900 23.246 77.481 0.050 -99.200 -91.000 TYR 408 0.840 14.148 67.273 3.357 -99.200 -91.000 TYR 409 0.840 22.695 68.738 3.970 -99.200 -91.000 PHE 425 1.000 -15.149 78.309 37.759 -99.200 -91.000 HIS 432 0.900 -19.035 78.312 35.223 -99.200 -91.000 TYR 436 0.840 -3.879 82.806 27.964 -99.200 -91.000 TYR 438 0.840 2.749 84.183 25.430 -99.200 -91.000 TYR 460 0.840 -15.858 79.774 30.731 -99.200 -91.000 TRP 464 1.040 -27.902 75.172 31.950 -99.200 -91.000 TRP6 464 1.020 -26.656 76.154 30.219 -99.200 -91.000 TYR 467 0.840 -37.395 73.614 33.259 -99.200 -91.000 PHE 469 1.000 -35.593 70.222 27.306 -99.200 -91.000 TRP 471 1.040 -30.268 73.522 28.104 -99.200 -91.000 TRP6 471 1.020 -30.804 74.288 25.942 -99.200 -91.000 TYR 475 0.840 -15.250 82.501 23.541 -99.200 -91.000 TYR 477 0.840 -9.140 85.412 20.375 -99.200 -91.000 TYR 482 0.840 1.618 86.969 11.881 -99.200 -91.000 TYR 486 0.840 1.778 77.056 0.697 -99.200 -91.000 TYR 489 0.840 7.600 81.208 -6.452 -99.200 -91.000 TYR 491 0.840 4.308 78.792 -3.261 -99.200 -91.000 TRP 502 1.040 -19.819 82.641 21.137 -99.200 -91.000 TRP6 502 1.020 -20.128 82.612 23.481 -99.200 -91.000 TYR 508 0.840 -36.514 65.879 27.567 -99.200 -91.000 HIS 513 0.900 -34.935 50.845 27.667 -99.200 -91.000 PHE 524 1.000 -23.527 84.446 18.286 -99.200 -91.000 TYR 528 0.840 -13.498 79.152 11.769 -99.200 -91.000 TYR 532 0.840 -5.050 83.502 2.824 -99.200 -91.000 TYR 534 0.840 -6.846 74.460 1.609 -99.200 -91.000 TYR 541 0.840 -29.258 75.247 11.911 -99.200 -91.000 TYR 547 0.840 -34.728 51.962 22.100 -99.200 -91.000 PHE 549 1.000 -32.000 47.053 21.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nqeA1 ASP 6 HA -0.01 -0.06 0.14 -0.75 4.63 3.94 1nqeA1 ASP 6 HB2 -0.02 0.04 -0.12 -0.04 2.71 2.57 1nqeA1 ASP 6 HB3 -0.01 -0.12 -0.05 -0.04 2.70 2.47 1nqeA1 THR 7 H -0.01 0.06 0.04 -0.55 8.28 7.82 1nqeA1 THR 7 HA -0.01 0.12 0.45 -0.75 4.39 4.19 1nqeA1 THR 7 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1nqeA1 THR 7 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 1nqeA1 LEU 8 H -0.00 0.06 -0.06 -0.55 8.37 7.82 1nqeA1 LEU 8 HA 0.00 0.20 0.61 -0.75 4.35 4.41 1nqeA1 LEU 8 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.55 1nqeA1 LEU 8 HB3 0.01 0.03 -0.15 -0.04 1.64 1.49 1nqeA1 LEU 8 HG -0.00 -0.08 -0.11 -0.04 1.64 1.40 1nqeA1 LEU 8 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 1nqeA1 LEU 8 HD23 0.01 0.00 -0.35 -0.04 0.89 0.51 1nqeA1 VAL 9 H 0.01 0.66 0.24 -0.55 8.24 8.60 1nqeA1 VAL 9 HA 0.01 0.19 0.63 -0.75 4.13 4.20 1nqeA1 VAL 9 HB 0.01 -0.24 -0.02 -0.04 2.12 1.83 1nqeA1 VAL 9 HG13 0.00 0.05 -0.27 -0.04 0.97 0.71 1nqeA1 VAL 9 HG23 0.01 0.03 -0.23 -0.04 0.95 0.73 1nqeA1 VAL 10 H 0.01 0.13 -0.05 -0.55 8.24 7.78 1nqeA1 VAL 10 HA 0.04 0.44 0.34 -0.75 4.13 4.20 1nqeA1 VAL 10 HB -0.03 0.18 -0.41 -0.04 2.12 1.83 1nqeA1 VAL 10 HG13 0.01 -0.01 -0.44 -0.04 0.97 0.49 1nqeA1 VAL 10 HG23 -0.01 -0.00 -0.28 -0.04 0.95 0.62 1nqeA1 THR 11 H 0.03 0.07 -0.13 -0.55 8.28 7.70 1nqeA1 THR 11 HA 0.11 0.13 -0.09 -0.75 4.39 3.78 1nqeA1 THR 11 HB 0.03 0.03 -0.17 -0.04 4.32 4.17 1nqeA1 THR 11 HG23 -0.01 0.05 -0.23 -0.04 1.22 0.99 1nqeA1 ALA 12 H 0.05 0.04 -0.42 -0.55 8.40 7.52 1nqeA1 ALA 12 HA 0.06 0.16 0.29 -0.75 4.34 4.09 1nqeA1 ALA 12 HB3 0.02 0.02 -0.14 -0.04 1.41 1.27 1nqeA1 ASN 13 H 0.05 0.05 -0.34 -0.55 8.53 7.75 1nqeA1 ASN 13 HA -0.04 0.26 0.64 -0.75 4.76 4.86 1nqeA1 ASN 13 HB2 0.09 0.01 0.00 -0.04 2.88 2.94 1nqeA1 ASN 13 HB3 0.05 0.03 -0.35 -0.04 2.79 2.48 1nqeA1 ASN 13 HD21 0.11 0.04 -0.25 -0.04 7.03 6.89 1nqeA1 ASN 13 HD22 0.08 -0.01 -0.22 -0.04 7.74 7.55 1nqeA1 ARG 14 H 0.03 0.22 -0.16 -0.55 8.46 7.99 1nqeA1 ARG 14 HA -0.04 0.01 0.20 -0.75 4.34 3.75 1nqeA1 ARG 14 HB2 -0.14 0.27 0.25 -0.04 1.90 2.24 1nqeA1 ARG 14 HB3 -0.35 -0.08 -0.03 -0.04 1.80 1.30 1nqeA1 ARG 14 HG2 -0.08 -0.02 -0.27 -0.04 1.67 1.26 1nqeA1 ARG 14 HG3 -0.20 0.04 -0.62 -0.04 1.67 0.85 1nqeA1 ARG 14 HD2 0.04 -0.03 -0.17 -0.04 3.22 3.02 1nqeA1 ARG 14 HD3 0.01 -0.03 -0.16 -0.04 3.22 2.99 1nqeA1 PHE 15 H 0.14 0.05 -0.55 -0.55 8.34 7.43 1nqeA1 PHE 15 HA 0.03 0.14 0.75 -0.75 4.62 4.79 1nqeA1 PHE 15 HB2 0.02 0.01 -0.21 -0.04 3.15 2.93 1nqeA1 PHE 15 HB3 0.02 0.03 -0.11 -0.04 3.06 2.96 1nqeA1 PHE 15 HD2 0.03 0.06 -0.17 -0.04 7.28 7.16 1nqeA1 PHE 15 HE2 0.04 -0.01 -0.31 -0.04 7.38 7.06 1nqeA1 PHE 15 HZ 0.03 0.14 -0.40 -0.04 7.32 7.04 1nqeA1 GLU 16 H 0.17 0.09 0.01 -0.55 8.60 8.32 1nqeA1 GLU 16 HA 0.06 0.17 0.26 -0.75 4.29 4.03 1nqeA1 GLU 16 HB2 0.07 -0.01 0.02 -0.04 2.09 2.14 1nqeA1 GLU 16 HB3 0.04 0.00 -0.23 -0.04 1.99 1.76 1nqeA1 GLU 16 HG2 0.03 -0.01 -0.21 -0.04 2.34 2.11 1nqeA1 GLU 16 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.25 1nqeA1 GLN 17 H 0.04 0.53 0.29 -0.55 8.47 8.78 1nqeA1 GLN 17 HA 0.03 0.09 0.34 -0.75 4.36 4.07 1nqeA1 GLN 17 HB2 0.03 0.01 -0.01 -0.04 2.15 2.14 1nqeA1 GLN 17 HB3 0.06 0.10 -0.32 -0.04 2.02 1.81 1nqeA1 GLN 17 HG2 0.04 -0.04 -0.19 -0.04 2.40 2.17 1nqeA1 GLN 17 HG3 0.02 0.10 -0.48 -0.04 2.39 2.00 1nqeA1 GLN 17 HE21 0.05 0.02 -0.27 -0.04 6.97 6.73 1nqeA1 GLN 17 HE22 0.06 -0.06 -0.27 -0.04 7.69 7.37 1nqeA1 PRO 18 HA 0.00 0.16 0.48 -0.51 4.44 4.57 1nqeA1 PRO 18 HB2 -0.01 -0.05 -0.03 -0.04 2.28 2.15 1nqeA1 PRO 18 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1nqeA1 PRO 18 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 1nqeA1 PRO 18 HG3 0.01 0.04 -0.02 -0.04 2.03 2.01 1nqeA1 PRO 18 HD2 0.02 0.13 0.10 -0.04 3.68 3.89 1nqeA1 PRO 18 HD3 0.02 0.17 0.07 -0.04 3.65 3.87 1nqeA1 ARG 19 H -0.01 0.63 0.30 -0.55 8.46 8.83 1nqeA1 ARG 19 HA -0.01 0.04 0.36 -0.75 4.34 3.98 1nqeA1 ARG 19 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 1nqeA1 ARG 19 HB3 -0.02 0.05 -0.07 -0.04 1.80 1.71 1nqeA1 ARG 19 HG2 -0.01 -0.09 -0.10 -0.04 1.67 1.43 1nqeA1 ARG 19 HG3 -0.01 0.19 -0.02 -0.04 1.67 1.80 1nqeA1 ARG 19 HD2 -0.01 0.16 -0.09 -0.04 3.22 3.24 1nqeA1 ARG 19 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1nqeA1 SER 20 H -0.02 0.03 -0.31 -0.55 8.46 7.61 1nqeA1 SER 20 HA -0.05 0.14 0.25 -0.75 4.49 4.07 1nqeA1 SER 20 HB2 -0.06 0.03 -0.00 -0.04 3.95 3.88 1nqeA1 SER 20 HB3 -0.04 -0.03 0.01 -0.04 3.93 3.82 1nqeA1 THR 21 H -0.01 0.33 -0.80 -0.55 8.28 7.25 1nqeA1 THR 21 HA -0.01 0.10 0.49 -0.75 4.39 4.22 1nqeA1 THR 21 HB 0.00 0.05 -0.06 -0.04 4.32 4.27 1nqeA1 THR 21 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 1nqeA1 VAL 22 H -0.02 0.41 -0.37 -0.55 8.24 7.71 1nqeA1 VAL 22 HA -0.01 0.03 0.72 -0.75 4.13 4.12 1nqeA1 VAL 22 HB -0.03 0.21 0.09 -0.04 2.12 2.35 1nqeA1 VAL 22 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 1nqeA1 VAL 22 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 1nqeA1 LEU 23 H -0.02 0.09 -0.06 -0.55 8.37 7.83 1nqeA1 LEU 23 HA -0.06 0.15 0.31 -0.75 4.35 4.00 1nqeA1 LEU 23 HB2 -0.03 -0.04 -0.07 -0.04 1.64 1.46 1nqeA1 LEU 23 HB3 -0.06 -0.02 -0.14 -0.04 1.64 1.38 1nqeA1 LEU 23 HG -0.02 0.07 -0.25 -0.04 1.64 1.40 1nqeA1 LEU 23 HD13 -0.04 -0.01 -0.34 -0.04 0.93 0.50 1nqeA1 LEU 23 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.60 1nqeA1 ALA 24 H -0.04 -0.05 -0.25 -0.55 8.40 7.51 1nqeA1 ALA 24 HA -0.07 0.09 0.41 -0.75 4.34 4.01 1nqeA1 ALA 24 HB3 -0.07 0.04 -0.10 -0.04 1.41 1.24 1nqeA1 PRO 25 HA -0.07 0.07 0.35 -0.51 4.44 4.28 1nqeA1 PRO 25 HB2 -0.14 -0.05 -0.10 -0.04 2.28 1.96 1nqeA1 PRO 25 HB3 -0.06 0.02 -0.05 -0.04 2.02 1.90 1nqeA1 PRO 25 HG2 -0.07 -0.01 -0.07 -0.04 2.03 1.83 1nqeA1 PRO 25 HG3 -0.04 0.04 -0.05 -0.04 2.03 1.94 1nqeA1 PRO 25 HD2 -0.11 0.22 0.05 -0.04 3.68 3.81 1nqeA1 PRO 25 HD3 -0.07 0.12 0.10 -0.04 3.65 3.76 1nqeA1 THR 26 H -0.07 0.21 0.15 -0.55 8.28 8.01 1nqeA1 THR 26 HA -0.14 0.29 1.06 -0.75 4.39 4.84 1nqeA1 THR 26 HB -0.06 0.12 -0.30 -0.04 4.32 4.04 1nqeA1 THR 26 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 1nqeA1 THR 27 H -0.06 0.72 0.31 -0.55 8.28 8.71 1nqeA1 THR 27 HA 0.02 0.17 0.89 -0.75 4.39 4.72 1nqeA1 THR 27 HB 0.16 -0.04 0.00 -0.04 4.32 4.39 1nqeA1 THR 27 HG23 0.14 -0.01 -0.22 -0.04 1.22 1.09 1nqeA1 VAL 28 H 0.05 0.26 0.11 -0.55 8.24 8.10 1nqeA1 VAL 28 HA 0.04 0.27 1.12 -0.75 4.13 4.81 1nqeA1 VAL 28 HB 0.01 0.07 0.07 -0.04 2.12 2.23 1nqeA1 VAL 28 HG13 -0.00 -0.02 -0.26 -0.04 0.97 0.64 1nqeA1 VAL 28 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 1nqeA1 VAL 29 H 0.04 0.65 0.28 -0.55 8.24 8.66 1nqeA1 VAL 29 HA 0.01 0.18 0.90 -0.75 4.13 4.46 1nqeA1 VAL 29 HB 0.05 -0.12 0.02 -0.04 2.12 2.03 1nqeA1 VAL 29 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 1nqeA1 VAL 29 HG23 0.23 0.02 -0.27 -0.04 0.95 0.89 1nqeA1 THR 30 H -0.15 0.13 0.11 -0.55 8.28 7.83 1nqeA1 THR 30 HA -0.07 0.30 0.90 -0.75 4.39 4.76 1nqeA1 THR 30 HB -0.09 -0.03 0.14 -0.04 4.32 4.30 1nqeA1 THR 30 HG23 -0.06 0.06 -0.08 -0.04 1.22 1.09 1nqeA1 ARG 31 H -0.09 0.36 0.18 -0.55 8.46 8.36 1nqeA1 ARG 31 HA -0.11 0.10 0.35 -0.75 4.34 3.93 1nqeA1 ARG 31 HB2 -0.08 0.19 0.16 -0.04 1.90 2.13 1nqeA1 ARG 31 HB3 -0.08 -0.07 0.12 -0.04 1.80 1.73 1nqeA1 ARG 31 HG2 -0.07 0.06 -0.08 -0.04 1.67 1.54 1nqeA1 ARG 31 HG3 -0.07 -0.04 -0.20 -0.04 1.67 1.33 1nqeA1 ARG 31 HD2 -0.06 0.02 -0.14 -0.04 3.22 2.99 1nqeA1 ARG 31 HD3 -0.08 -0.19 -0.05 -0.04 3.22 2.85 1nqeA1 GLN 32 H -0.12 0.12 -0.15 -0.55 8.47 7.77 1nqeA1 GLN 32 HA -0.13 0.10 0.33 -0.75 4.36 3.91 1nqeA1 GLN 32 HB2 -0.10 0.01 0.04 -0.04 2.15 2.06 1nqeA1 GLN 32 HB3 -0.14 -0.01 -0.05 -0.04 2.02 1.78 1nqeA1 GLN 32 HG2 -0.13 0.01 -0.08 -0.04 2.40 2.16 1nqeA1 GLN 32 HG3 -0.09 0.03 -0.03 -0.04 2.39 2.25 1nqeA1 GLN 32 HE21 -0.06 0.03 -0.05 -0.04 6.97 6.84 1nqeA1 GLN 32 HE22 -0.08 -0.04 -0.04 -0.04 7.69 7.49 1nqeA1 ASP 33 H -0.30 0.08 -0.50 -0.55 8.40 7.13 1nqeA1 ASP 33 HA -0.68 0.07 0.26 -0.75 4.63 3.53 1nqeA1 ASP 33 HB2 -0.58 0.24 0.12 -0.04 2.71 2.44 1nqeA1 ASP 33 HB3 -1.78 0.04 -0.09 -0.04 2.70 0.82 1nqeA1 ILE 34 H -0.35 0.38 -0.19 -0.55 8.25 7.54 1nqeA1 ILE 34 HA -0.10 -0.02 0.22 -0.75 4.18 3.52 1nqeA1 ILE 34 HB -0.10 0.11 0.04 -0.04 1.89 1.89 1nqeA1 ILE 34 HG12 0.07 -0.07 -0.17 -0.04 1.49 1.27 1nqeA1 ILE 34 HG13 -0.15 0.04 -0.17 -0.04 1.21 0.89 1nqeA1 ILE 34 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.66 1nqeA1 ILE 34 HD13 -0.03 -0.00 -0.37 -0.04 0.88 0.44 1nqeA1 ASP 35 H -0.17 0.67 -0.24 -0.55 8.40 8.12 1nqeA1 ASP 35 HA -0.04 0.03 0.26 -0.75 4.63 4.13 1nqeA1 ASP 35 HB2 -0.11 0.06 0.03 -0.04 2.71 2.65 1nqeA1 ASP 35 HB3 -0.06 -0.03 -0.13 -0.04 2.70 2.44 1nqeA1 ARG 36 H -0.23 0.45 -0.28 -0.55 8.46 7.85 1nqeA1 ARG 36 HA -0.06 0.02 0.32 -0.75 4.34 3.87 1nqeA1 ARG 36 HB2 -0.35 0.09 0.07 -0.04 1.90 1.68 1nqeA1 ARG 36 HB3 -0.06 -0.04 -0.18 -0.04 1.80 1.48 1nqeA1 ARG 36 HG2 -0.10 -0.05 -0.07 -0.04 1.67 1.41 1nqeA1 ARG 36 HG3 -0.16 0.15 -0.01 -0.04 1.67 1.60 1nqeA1 ARG 36 HD2 -0.10 -0.05 -0.11 -0.04 3.22 2.92 1nqeA1 ARG 36 HD3 -0.15 -0.02 -0.11 -0.04 3.22 2.90 1nqeA1 TRP 37 H -0.16 0.57 -0.17 -0.55 7.97 7.67 1nqeA1 TRP 37 HA 0.00 0.04 0.38 -0.75 4.62 4.29 1nqeA1 TRP 37 HB2 -0.01 -0.01 -0.06 -0.04 3.23 3.11 1nqeA1 TRP 37 HB3 0.00 -0.07 -0.09 -0.04 3.23 3.03 1nqeA1 TRP 37 HD1 0.02 -0.00 -0.18 -0.04 7.22 7.01 1nqeA1 TRP 37 HE1 0.02 -0.02 -0.10 -0.04 10.20 10.06 1nqeA1 TRP 37 HE3 -0.01 -0.06 -0.19 -0.04 7.59 7.29 1nqeA1 TRP 37 HZ2 0.01 0.01 -0.09 -0.04 7.44 7.34 1nqeA1 TRP 37 HZ3 -0.01 -0.05 -0.15 -0.04 7.13 6.87 1nqeA1 TRP 37 HH2 0.00 0.01 -0.13 -0.04 7.19 7.03 1nqeA1 GLN 38 H 0.10 0.36 -0.57 -0.55 8.47 7.82 1nqeA1 GLN 38 HA 0.06 0.06 0.13 -0.75 4.36 3.86 1nqeA1 GLN 38 HB2 0.08 0.17 -0.34 -0.04 2.15 2.01 1nqeA1 GLN 38 HB3 0.05 -0.13 -0.00 -0.04 2.02 1.89 1nqeA1 GLN 38 HG2 0.04 -0.06 -0.14 -0.04 2.40 2.20 1nqeA1 GLN 38 HG3 0.04 0.23 -0.31 -0.04 2.39 2.31 1nqeA1 GLN 38 HE21 -0.00 0.13 0.13 -0.04 6.97 7.18 1nqeA1 GLN 38 HE22 0.01 0.18 -0.10 -0.04 7.69 7.75 1nqeA1 SER 39 H 0.18 0.13 -0.39 -0.55 8.46 7.83 1nqeA1 SER 39 HA 0.05 0.01 0.33 -0.75 4.49 4.13 1nqeA1 SER 39 HB2 0.12 0.02 -0.14 -0.04 3.95 3.91 1nqeA1 SER 39 HB3 0.08 -0.08 -0.14 -0.04 3.93 3.75 1nqeA1 THR 40 H -0.01 0.08 0.06 -0.55 8.28 7.86 1nqeA1 THR 40 HA 0.05 0.21 0.64 -0.75 4.39 4.53 1nqeA1 THR 40 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 1nqeA1 THR 40 HG23 -0.28 0.06 -0.16 -0.04 1.22 0.79 1nqeA1 SER 41 H 0.02 0.19 -0.11 -0.55 8.46 8.01 1nqeA1 SER 41 HA 0.02 0.17 0.31 -0.75 4.49 4.24 1nqeA1 SER 41 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1nqeA1 SER 41 HB3 -0.02 0.21 -0.14 -0.04 3.93 3.94 1nqeA1 VAL 42 H 0.01 0.34 0.00 -0.55 8.24 8.05 1nqeA1 VAL 42 HA 0.02 0.13 0.30 -0.75 4.13 3.83 1nqeA1 VAL 42 HB -0.01 0.04 -0.05 -0.04 2.12 2.06 1nqeA1 VAL 42 HG13 -0.07 -0.00 -0.24 -0.04 0.97 0.62 1nqeA1 VAL 42 HG23 0.11 0.03 -0.21 -0.04 0.95 0.84 1nqeA1 ASN 43 H -0.04 0.14 -0.24 -0.55 8.53 7.84 1nqeA1 ASN 43 HA -0.07 0.07 0.25 -0.75 4.76 4.25 1nqeA1 ASN 43 HB2 -0.06 -0.01 -0.15 -0.04 2.88 2.62 1nqeA1 ASN 43 HB3 -0.07 0.10 -0.23 -0.04 2.79 2.56 1nqeA1 ASN 43 HD21 -0.10 -0.05 -0.20 -0.04 7.03 6.64 1nqeA1 ASN 43 HD22 -0.09 0.10 -0.21 -0.04 7.74 7.50 1nqeA1 ASP 44 H -0.03 0.07 -0.60 -0.55 8.40 7.30 1nqeA1 ASP 44 HA -0.06 0.11 0.26 -0.75 4.63 4.19 1nqeA1 ASP 44 HB2 -0.02 -0.04 -0.06 -0.04 2.71 2.54 1nqeA1 ASP 44 HB3 0.01 0.04 -0.06 -0.04 2.70 2.64 1nqeA1 VAL 45 H 0.02 0.21 -0.42 -0.55 8.24 7.50 1nqeA1 VAL 45 HA 0.09 0.11 0.47 -0.75 4.13 4.05 1nqeA1 VAL 45 HB 0.05 0.11 0.05 -0.04 2.12 2.29 1nqeA1 VAL 45 HG13 0.21 -0.01 -0.30 -0.04 0.97 0.84 1nqeA1 VAL 45 HG23 0.18 0.02 -0.13 -0.04 0.95 0.97 1nqeA1 LEU 46 H -0.05 0.42 -0.16 -0.55 8.37 8.03 1nqeA1 LEU 46 HA -0.09 0.07 0.08 -0.75 4.35 3.64 1nqeA1 LEU 46 HB2 -0.11 -0.00 -0.12 -0.04 1.64 1.36 1nqeA1 LEU 46 HB3 -0.19 0.00 -0.24 -0.04 1.64 1.18 1nqeA1 LEU 46 HG -0.09 0.12 -0.17 -0.04 1.64 1.46 1nqeA1 LEU 46 HD13 -0.17 -0.03 -0.26 -0.04 0.93 0.43 1nqeA1 LEU 46 HD23 -0.17 -0.00 -0.26 -0.04 0.89 0.41 1nqeA1 ARG 47 H -0.09 0.50 -0.28 -0.55 8.46 8.04 1nqeA1 ARG 47 HA -0.08 -0.00 0.26 -0.75 4.34 3.77 1nqeA1 ARG 47 HB2 -0.07 -0.08 -0.03 -0.04 1.90 1.68 1nqeA1 ARG 47 HB3 -0.09 0.18 0.01 -0.04 1.80 1.86 1nqeA1 ARG 47 HG2 -0.14 0.12 -0.81 -0.04 1.67 0.80 1nqeA1 ARG 47 HG3 -0.10 -0.06 -0.18 -0.04 1.67 1.29 1nqeA1 ARG 47 HD2 -0.08 -0.11 -0.12 -0.04 3.22 2.87 1nqeA1 ARG 47 HD3 -0.15 0.24 -0.09 -0.04 3.22 3.18 1nqeA1 ARG 48 H -0.16 0.30 -0.63 -0.55 8.46 7.42 1nqeA1 ARG 48 HA -0.18 0.04 0.32 -0.75 4.34 3.76 1nqeA1 ARG 48 HB2 -0.38 0.11 -0.09 -0.04 1.90 1.51 1nqeA1 ARG 48 HB3 -0.44 -0.07 0.00 -0.04 1.80 1.26 1nqeA1 ARG 48 HG2 -0.46 -0.08 -0.08 -0.04 1.67 1.00 1nqeA1 ARG 48 HG3 -0.33 0.08 -0.07 -0.04 1.67 1.31 1nqeA1 ARG 48 HD2 -0.97 0.03 -0.00 -0.04 3.22 2.24 1nqeA1 ARG 48 HD3 -1.99 -0.07 -0.08 -0.04 3.22 1.04 1nqeA1 LEU 49 H -0.05 0.42 -0.52 -0.55 8.37 7.67 1nqeA1 LEU 49 HA 0.05 0.13 0.36 -0.75 4.35 4.13 1nqeA1 LEU 49 HB2 0.06 0.03 -0.16 -0.04 1.64 1.53 1nqeA1 LEU 49 HB3 0.26 -0.01 -0.12 -0.04 1.64 1.73 1nqeA1 LEU 49 HG -0.01 0.09 -0.14 -0.04 1.64 1.54 1nqeA1 LEU 49 HD13 0.05 -0.04 -0.26 -0.04 0.93 0.64 1nqeA1 LEU 49 HD23 0.13 -0.01 -0.33 -0.04 0.89 0.63 1nqeA1 PRO 50 HA 0.06 0.01 0.30 -0.51 4.44 4.30 1nqeA1 PRO 50 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 1nqeA1 PRO 50 HB3 0.05 0.02 -0.02 -0.04 2.02 2.02 1nqeA1 PRO 50 HG2 0.04 0.05 -0.05 -0.04 2.03 2.02 1nqeA1 PRO 50 HG3 0.05 0.07 -0.01 -0.04 2.03 2.10 1nqeA1 PRO 50 HD2 0.13 0.07 0.02 -0.04 3.68 3.86 1nqeA1 PRO 50 HD3 0.08 0.18 0.10 -0.04 3.65 3.97 1nqeA1 GLY 51 H 0.05 0.14 0.07 -0.55 8.43 8.14 1nqeA1 GLY 51 HA2 0.06 -0.01 0.27 -0.51 4.01 3.82 1nqeA1 GLY 51 HA3 0.09 0.07 0.27 -0.51 4.01 3.93 1nqeA1 VAL 52 H 0.06 0.43 -0.43 -0.55 8.24 7.75 1nqeA1 VAL 52 HA 0.01 0.05 0.60 -0.75 4.13 4.03 1nqeA1 VAL 52 HB -0.04 0.20 -0.06 -0.04 2.12 2.18 1nqeA1 VAL 52 HG13 -0.10 -0.08 -0.50 -0.04 0.97 0.25 1nqeA1 VAL 52 HG23 -0.14 0.02 -0.36 -0.04 0.95 0.43 1nqeA1 ASP 53 H 0.05 0.40 0.06 -0.55 8.40 8.37 1nqeA1 ASP 53 HA 0.01 0.14 0.73 -0.75 4.63 4.76 1nqeA1 ASP 53 HB2 0.02 0.03 -0.12 -0.04 2.71 2.59 1nqeA1 ASP 53 HB3 0.14 0.03 0.18 -0.04 2.70 3.01 1nqeA1 ILE 54 H 0.01 0.24 0.02 -0.55 8.25 7.97 1nqeA1 ILE 54 HA -0.01 0.33 1.13 -0.75 4.18 4.87 1nqeA1 ILE 54 HB -0.04 0.01 -0.00 -0.04 1.89 1.81 1nqeA1 ILE 54 HG12 -0.11 0.04 -0.15 -0.04 1.49 1.23 1nqeA1 ILE 54 HG13 -0.07 -0.04 -0.43 -0.04 1.21 0.63 1nqeA1 ILE 54 HG23 -0.07 -0.02 -0.33 -0.04 0.93 0.47 1nqeA1 ILE 54 HD13 -0.10 -0.02 -0.21 -0.04 0.88 0.50 1nqeA1 THR 55 H 0.02 0.38 0.25 -0.55 8.28 8.38 1nqeA1 THR 55 HA 0.03 0.18 0.90 -0.75 4.39 4.74 1nqeA1 THR 55 HB 0.06 0.01 -0.15 -0.04 4.32 4.20 1nqeA1 THR 55 HG23 0.22 0.02 -0.10 -0.04 1.22 1.32 1nqeA1 GLN 56 H -0.04 0.19 0.08 -0.55 8.47 8.16 1nqeA1 GLN 56 HA -0.12 0.25 0.82 -0.75 4.36 4.55 1nqeA1 GLN 56 HB2 -0.08 -0.06 -0.41 -0.04 2.15 1.55 1nqeA1 GLN 56 HB3 -0.08 0.04 -0.09 -0.04 2.02 1.85 1nqeA1 GLN 56 HG2 -0.12 0.08 -0.48 -0.04 2.40 1.84 1nqeA1 GLN 56 HG3 -0.13 0.18 -0.28 -0.04 2.39 2.12 1nqeA1 GLN 56 HE21 -0.15 -0.25 -0.15 -0.04 6.97 6.37 1nqeA1 GLN 56 HE22 -0.15 0.49 -0.20 -0.04 7.69 7.78 1nqeA1 ASN 57 H -0.21 0.67 -0.01 -0.55 8.53 8.43 1nqeA1 ASN 57 HA -0.59 0.04 0.44 -0.75 4.76 3.89 1nqeA1 ASN 57 HB2 -0.28 -0.02 0.09 -0.04 2.88 2.63 1nqeA1 ASN 57 HB3 -0.54 0.02 0.16 -0.04 2.79 2.39 1nqeA1 ASN 57 HD21 -0.31 -0.01 -0.08 -0.04 7.03 6.59 1nqeA1 ASN 57 HD22 -0.29 -0.01 -0.01 -0.04 7.74 7.39 1nqeA1 GLY 58 H -0.07 0.45 -0.36 -0.55 8.43 7.90 1nqeA1 GLY 58 HA2 -0.01 0.28 0.11 -0.51 4.01 3.88 1nqeA1 GLY 58 HA3 0.01 0.16 0.94 -0.51 4.01 4.60 1nqeA1 GLY 59 H -0.04 0.18 0.02 -0.55 8.43 8.04 1nqeA1 GLY 59 HA2 -0.06 0.08 0.48 -0.51 4.01 3.99 1nqeA1 GLY 59 HA3 -0.05 0.04 0.31 -0.51 4.01 3.80 1nqeA1 SER 60 H -0.05 0.13 0.06 -0.55 8.46 8.05 1nqeA1 SER 60 HA -0.17 -0.04 0.25 -0.75 4.49 3.77 1nqeA1 SER 60 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.89 1nqeA1 SER 60 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1nqeA1 GLY 61 H -0.45 0.10 0.08 -0.55 8.43 7.61 1nqeA1 GLY 61 HA2 -1.11 0.07 0.21 -0.51 4.01 2.67 1nqeA1 GLY 61 HA3 -1.21 0.13 0.32 -0.51 4.01 2.73 1nqeA1 GLN 62 H -0.23 0.34 -0.69 -0.55 8.47 7.36 1nqeA1 GLN 62 HA -0.13 0.08 0.42 -0.75 4.36 3.98 1nqeA1 GLN 62 HB2 -0.14 -0.05 -0.40 -0.04 2.15 1.52 1nqeA1 GLN 62 HB3 -0.12 -0.02 -0.02 -0.04 2.02 1.81 1nqeA1 GLN 62 HG2 -0.11 0.10 -0.38 -0.04 2.40 1.97 1nqeA1 GLN 62 HG3 -0.05 0.05 -0.12 -0.04 2.39 2.22 1nqeA1 GLN 62 HE21 -0.02 0.10 -0.07 -0.04 6.97 6.94 1nqeA1 GLN 62 HE22 -0.06 0.08 -0.17 -0.04 7.69 7.51 1nqeA1 LEU 63 H -0.12 0.13 0.08 -0.55 8.37 7.91 1nqeA1 LEU 63 HA -0.11 -0.00 0.24 -0.75 4.35 3.73 1nqeA1 LEU 63 HB2 -0.14 -0.02 0.02 -0.04 1.64 1.45 1nqeA1 LEU 63 HB3 -0.11 0.03 -0.03 -0.04 1.64 1.49 1nqeA1 LEU 63 HG -0.08 0.01 0.06 -0.04 1.64 1.59 1nqeA1 LEU 63 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.79 1nqeA1 LEU 63 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.76 1nqeA1 SER 64 H -0.12 0.22 0.20 -0.55 8.46 8.22 1nqeA1 SER 64 HA -0.12 0.21 0.86 -0.75 4.49 4.68 1nqeA1 SER 64 HB2 -0.11 0.19 0.07 -0.04 3.95 4.06 1nqeA1 SER 64 HB3 -0.12 0.12 -0.25 -0.04 3.93 3.64 1nqeA1 SER 65 H -0.14 0.64 0.28 -0.55 8.46 8.69 1nqeA1 SER 65 HA -0.27 0.19 0.78 -0.75 4.49 4.43 1nqeA1 SER 65 HB2 -0.30 -0.02 0.02 -0.04 3.95 3.61 1nqeA1 SER 65 HB3 -0.76 0.01 -0.06 -0.04 3.93 3.08 1nqeA1 ILE 66 H -0.37 0.29 0.14 -0.55 8.25 7.76 1nqeA1 ILE 66 HA -0.21 0.20 0.92 -0.75 4.18 4.34 1nqeA1 ILE 66 HB -0.19 0.05 0.06 -0.04 1.89 1.77 1nqeA1 ILE 66 HG12 -0.15 0.03 -0.29 -0.04 1.49 1.04 1nqeA1 ILE 66 HG13 -0.18 -0.04 -0.27 -0.04 1.21 0.68 1nqeA1 ILE 66 HG23 -0.14 -0.01 -0.33 -0.04 0.93 0.41 1nqeA1 ILE 66 HD13 -0.15 -0.03 -0.23 -0.04 0.88 0.43 1nqeA1 PHE 67 H 0.02 0.78 0.16 -0.55 8.34 8.75 1nqeA1 PHE 67 HA -0.04 0.25 0.69 -0.75 4.62 4.77 1nqeA1 PHE 67 HB2 -0.04 -0.02 0.14 -0.04 3.15 3.19 1nqeA1 PHE 67 HB3 -0.03 0.05 -0.17 -0.04 3.06 2.87 1nqeA1 PHE 67 HD2 -0.04 0.21 -0.13 -0.04 7.28 7.27 1nqeA1 PHE 67 HE2 -0.04 -0.09 -0.08 -0.04 7.38 7.12 1nqeA1 PHE 67 HZ -0.03 -0.05 -0.10 -0.04 7.32 7.10 1nqeA1 ILE 68 H 0.06 0.23 -0.16 -0.55 8.25 7.82 1nqeA1 ILE 68 HA 0.07 0.34 0.72 -0.75 4.18 4.55 1nqeA1 ILE 68 HB 0.03 -0.08 -0.10 -0.04 1.89 1.70 1nqeA1 ILE 68 HG12 -0.04 -0.05 -0.35 -0.04 1.49 1.02 1nqeA1 ILE 68 HG13 0.00 -0.02 -0.33 -0.04 1.21 0.82 1nqeA1 ILE 68 HG23 0.11 0.03 -0.40 -0.04 0.93 0.63 1nqeA1 ILE 68 HD13 -0.08 0.02 -0.36 -0.04 0.88 0.42 1nqeA1 ARG 69 H 0.07 0.71 0.21 -0.55 8.46 8.90 1nqeA1 ARG 69 HA 0.10 0.04 0.24 -0.75 4.34 3.97 1nqeA1 ARG 69 HB2 -0.10 0.08 -0.32 -0.04 1.90 1.52 1nqeA1 ARG 69 HB3 -0.15 -0.02 0.10 -0.04 1.80 1.69 1nqeA1 ARG 69 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.54 1nqeA1 ARG 69 HG3 -0.06 0.01 -0.12 -0.04 1.67 1.47 1nqeA1 ARG 69 HD2 -0.33 0.09 -0.07 -0.04 3.22 2.87 1nqeA1 ARG 69 HD3 -1.12 -0.03 -0.09 -0.04 3.22 1.94 1nqeA1 GLY 70 H 0.07 0.18 -0.45 -0.55 8.43 7.68 1nqeA1 GLY 70 HA2 -0.00 0.03 0.13 -0.51 4.01 3.65 1nqeA1 GLY 70 HA3 0.05 0.05 0.34 -0.51 4.01 3.94 1nqeA1 THR 71 H 0.10 0.51 -0.66 -0.55 8.28 7.67 1nqeA1 THR 71 HA 0.13 0.06 0.46 -0.75 4.39 4.28 1nqeA1 THR 71 HB 0.24 -0.15 0.03 -0.04 4.32 4.40 1nqeA1 THR 71 HG23 0.07 0.04 -0.13 -0.04 1.22 1.16 1nqeA1 ASN 72 H 0.04 0.06 0.05 -0.55 8.53 8.14 1nqeA1 ASN 72 HA 0.16 0.15 0.35 -0.75 4.76 4.67 1nqeA1 ASN 72 HB2 -0.88 -0.02 -0.02 -0.04 2.88 1.93 1nqeA1 ASN 72 HB3 -0.22 -0.07 0.05 -0.04 2.79 2.51 1nqeA1 ASN 72 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 1nqeA1 ASN 72 HD22 -0.34 -0.00 -0.04 -0.04 7.74 7.32 1nqeA1 ALA 73 H -0.01 0.15 0.11 -0.55 8.40 8.10 1nqeA1 ALA 73 HA -0.37 0.44 0.35 -0.75 4.34 4.00 1nqeA1 ALA 73 HB3 -0.37 0.00 0.05 -0.04 1.41 1.05 1nqeA1 SER 74 H -0.18 0.02 -0.32 -0.55 8.46 7.44 1nqeA1 SER 74 HA -0.07 0.05 0.69 -0.75 4.49 4.40 1nqeA1 SER 74 HB2 -0.02 0.22 0.23 -0.04 3.95 4.34 1nqeA1 SER 74 HB3 -0.08 0.00 0.08 -0.04 3.93 3.89 1nqeA1 HIS 75 H -0.01 0.54 -0.50 -0.55 8.41 7.89 1nqeA1 HIS 75 HA -0.06 0.20 0.73 -0.75 4.63 4.74 1nqeA1 HIS 75 HB2 -0.00 0.18 -0.02 -0.04 3.26 3.38 1nqeA1 HIS 75 HB3 -0.03 -0.13 0.12 -0.04 3.20 3.12 1nqeA1 HIS 75 HD2 -0.04 0.22 -0.51 -0.04 6.97 6.58 1nqeA1 HIS 75 HE1 0.01 0.01 -0.11 -0.04 7.75 7.62 1nqeA1 VAL 76 H -0.02 0.20 -0.25 -0.55 8.24 7.63 1nqeA1 VAL 76 HA -0.03 0.13 0.83 -0.75 4.13 4.30 1nqeA1 VAL 76 HB -0.04 -0.04 -0.11 -0.04 2.12 1.89 1nqeA1 VAL 76 HG13 -0.11 0.00 -0.05 -0.04 0.97 0.78 1nqeA1 VAL 76 HG23 -0.08 -0.01 -0.41 -0.04 0.95 0.42 1nqeA1 LEU 77 H -0.07 0.48 0.04 -0.55 8.37 8.27 1nqeA1 LEU 77 HA -0.09 0.15 0.83 -0.75 4.35 4.48 1nqeA1 LEU 77 HB2 -0.10 -0.01 -0.35 -0.04 1.64 1.15 1nqeA1 LEU 77 HB3 -0.12 0.00 -0.02 -0.04 1.64 1.46 1nqeA1 LEU 77 HG -0.21 -0.10 -0.58 -0.04 1.64 0.71 1nqeA1 LEU 77 HD13 -0.10 0.03 -0.13 -0.04 0.93 0.69 1nqeA1 LEU 77 HD23 -0.21 0.02 -0.28 -0.04 0.89 0.38 1nqeA1 VAL 78 H -0.11 0.20 0.00 -0.55 8.24 7.78 1nqeA1 VAL 78 HA -0.14 0.36 1.03 -0.75 4.13 4.62 1nqeA1 VAL 78 HB -0.12 -0.09 0.01 -0.04 2.12 1.88 1nqeA1 VAL 78 HG13 -0.19 -0.00 -0.28 -0.04 0.97 0.46 1nqeA1 VAL 78 HG23 -0.13 0.01 -0.25 -0.04 0.95 0.53 1nqeA1 LEU 79 H -0.16 0.77 0.27 -0.55 8.37 8.70 1nqeA1 LEU 79 HA -0.11 0.20 0.44 -0.75 4.35 4.13 1nqeA1 LEU 79 HB2 -0.17 -0.09 -0.16 -0.04 1.64 1.18 1nqeA1 LEU 79 HB3 -0.12 -0.13 -0.51 -0.04 1.64 0.84 1nqeA1 LEU 79 HG -0.30 0.02 -0.51 -0.04 1.64 0.81 1nqeA1 LEU 79 HD13 -0.67 0.02 -0.33 -0.04 0.93 -0.10 1nqeA1 LEU 79 HD23 -0.22 0.05 -0.54 -0.04 0.89 0.14 1nqeA1 ILE 80 H -0.04 0.86 0.07 -0.55 8.25 8.59 1nqeA1 ILE 80 HA -0.11 0.26 0.90 -0.75 4.18 4.47 1nqeA1 ILE 80 HB 0.09 0.04 0.05 -0.04 1.89 2.04 1nqeA1 ILE 80 HG12 -0.10 -0.05 -0.24 -0.04 1.49 1.06 1nqeA1 ILE 80 HG13 0.01 -0.04 -0.11 -0.04 1.21 1.03 1nqeA1 ILE 80 HG23 0.16 0.01 -0.13 -0.04 0.93 0.92 1nqeA1 ILE 80 HD13 -0.64 0.04 -0.21 -0.04 0.88 0.03 1nqeA1 ASP 81 H -0.02 0.75 0.08 -0.55 8.40 8.66 1nqeA1 ASP 81 HA -0.00 -0.02 0.17 -0.75 4.63 4.03 1nqeA1 ASP 81 HB2 0.11 0.15 -0.28 -0.04 2.71 2.65 1nqeA1 ASP 81 HB3 0.05 0.04 0.12 -0.04 2.70 2.86 1nqeA1 GLY 82 H -0.04 -0.00 -0.60 -0.55 8.43 7.25 1nqeA1 GLY 82 HA2 -0.01 -0.01 0.04 -0.51 4.01 3.52 1nqeA1 GLY 82 HA3 0.05 0.19 0.36 -0.51 4.01 4.11 1nqeA1 VAL 83 H 0.02 0.38 -0.44 -0.55 8.24 7.65 1nqeA1 VAL 83 HA 0.05 0.15 0.69 -0.75 4.13 4.27 1nqeA1 VAL 83 HB 0.08 0.05 -0.06 -0.04 2.12 2.15 1nqeA1 VAL 83 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 1nqeA1 VAL 83 HG23 0.13 0.02 -0.31 -0.04 0.95 0.75 1nqeA1 ARG 84 H 0.00 0.18 0.02 -0.55 8.46 8.11 1nqeA1 ARG 84 HA -0.06 0.15 0.39 -0.75 4.34 4.06 1nqeA1 ARG 84 HB2 -0.02 0.05 0.03 -0.04 1.90 1.93 1nqeA1 ARG 84 HB3 -0.01 -0.04 -0.05 -0.04 1.80 1.66 1nqeA1 ARG 84 HG2 -0.03 0.05 -0.25 -0.04 1.67 1.39 1nqeA1 ARG 84 HG3 -0.05 0.01 -0.05 -0.04 1.67 1.54 1nqeA1 ARG 84 HD2 -0.02 -0.03 -0.12 -0.04 3.22 3.01 1nqeA1 ARG 84 HD3 -0.03 -0.01 -0.14 -0.04 3.22 2.99 1nqeA1 LEU 85 H -0.06 0.56 0.22 -0.55 8.37 8.54 1nqeA1 LEU 85 HA 0.00 0.03 0.32 -0.75 4.35 3.94 1nqeA1 LEU 85 HB2 -0.10 0.04 -0.17 -0.04 1.64 1.37 1nqeA1 LEU 85 HB3 -0.07 0.06 0.04 -0.04 1.64 1.62 1nqeA1 LEU 85 HG 0.00 -0.25 -0.47 -0.04 1.64 0.89 1nqeA1 LEU 85 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 1nqeA1 LEU 85 HD23 -0.07 0.03 -0.22 -0.04 0.89 0.58 1nqeA1 ASN 86 H 0.04 0.14 0.13 -0.55 8.53 8.29 1nqeA1 ASN 86 HA -0.02 0.16 0.18 -0.75 4.76 4.33 1nqeA1 ASN 86 HB2 -0.04 0.05 -0.04 -0.04 2.88 2.80 1nqeA1 ASN 86 HB3 -0.02 0.10 0.08 -0.04 2.79 2.90 1nqeA1 ASN 86 HD21 -0.05 0.02 -0.06 -0.04 7.03 6.89 1nqeA1 ASN 86 HD22 -0.07 0.02 -0.20 -0.04 7.74 7.45 1nqeA1 LEU 87 H 0.06 0.10 -0.04 -0.55 8.37 7.94 1nqeA1 LEU 87 HA 0.02 0.07 0.39 -0.75 4.35 4.08 1nqeA1 LEU 87 HB2 0.06 -0.01 -0.16 -0.04 1.64 1.49 1nqeA1 LEU 87 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 1nqeA1 LEU 87 HG 0.19 -0.08 -0.02 -0.04 1.64 1.69 1nqeA1 LEU 87 HD13 0.26 0.02 -0.12 -0.04 0.93 1.04 1nqeA1 LEU 87 HD23 0.10 0.01 -0.05 -0.04 0.89 0.92 1nqeA1 ALA 88 H -0.01 0.34 -0.76 -0.55 8.40 7.43 1nqeA1 ALA 88 HA -0.03 0.21 0.56 -0.75 4.34 4.32 1nqeA1 ALA 88 HB3 -0.04 0.01 -0.15 -0.04 1.41 1.19 1nqeA1 GLY 89 H -0.01 0.78 -0.20 -0.55 8.43 8.45 1nqeA1 GLY 89 HA2 -0.01 0.04 0.04 -0.51 4.01 3.57 1nqeA1 GLY 89 HA3 -0.01 0.09 0.26 -0.51 4.01 3.83 1nqeA1 VAL 90 H -0.00 0.13 -0.11 -0.55 8.24 7.71 1nqeA1 VAL 90 HA 0.02 0.10 0.40 -0.75 4.13 3.89 1nqeA1 VAL 90 HB 0.00 0.01 0.08 -0.04 2.12 2.16 1nqeA1 VAL 90 HG13 0.02 0.01 -0.17 -0.04 0.97 0.78 1nqeA1 VAL 90 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 1nqeA1 SER 91 H -0.01 0.13 -0.13 -0.55 8.46 7.91 1nqeA1 SER 91 HA -0.00 0.08 0.39 -0.75 4.49 4.20 1nqeA1 SER 91 HB2 -0.02 0.00 0.04 -0.04 3.95 3.93 1nqeA1 SER 91 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1nqeA1 GLY 92 H -0.02 0.28 -0.46 -0.55 8.43 7.69 1nqeA1 GLY 92 HA2 -0.02 0.07 0.22 -0.51 4.01 3.77 1nqeA1 GLY 92 HA3 -0.03 -0.01 0.49 -0.51 4.01 3.95 1nqeA1 SER 93 H -0.04 0.24 -0.09 -0.55 8.46 8.02 1nqeA1 SER 93 HA -0.06 0.09 0.57 -0.75 4.49 4.32 1nqeA1 SER 93 HB2 -0.07 0.13 -0.34 -0.04 3.95 3.63 1nqeA1 SER 93 HB3 -0.07 -0.05 -0.20 -0.04 3.93 3.57 1nqeA1 ALA 94 H -0.09 0.27 0.12 -0.55 8.40 8.15 1nqeA1 ALA 94 HA -0.07 -0.02 0.41 -0.75 4.34 3.91 1nqeA1 ALA 94 HB3 -0.10 0.01 -0.01 -0.04 1.41 1.28 1nqeA1 ASP 95 H -0.06 0.20 0.02 -0.55 8.40 8.02 1nqeA1 ASP 95 HA -0.11 0.14 0.67 -0.75 4.63 4.57 1nqeA1 ASP 95 HB2 -0.08 0.16 -0.10 -0.04 2.71 2.65 1nqeA1 ASP 95 HB3 -0.05 -0.01 0.10 -0.04 2.70 2.70 1nqeA1 LEU 96 H -0.09 0.23 -0.11 -0.55 8.37 7.85 1nqeA1 LEU 96 HA -0.00 0.21 0.78 -0.75 4.35 4.58 1nqeA1 LEU 96 HB2 -0.09 0.02 -0.13 -0.04 1.64 1.41 1nqeA1 LEU 96 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.54 1nqeA1 LEU 96 HG -0.12 -0.04 -0.35 -0.04 1.64 1.09 1nqeA1 LEU 96 HD13 -0.16 0.02 -0.23 -0.04 0.93 0.52 1nqeA1 LEU 96 HD23 -0.21 0.02 -0.18 -0.04 0.89 0.48 1nqeA1 SER 97 H -0.07 0.15 -0.35 -0.55 8.46 7.64 1nqeA1 SER 97 HA -0.11 -0.04 0.12 -0.75 4.49 3.70 1nqeA1 SER 97 HB2 -0.21 -0.03 -0.14 -0.04 3.95 3.53 1nqeA1 SER 97 HB3 -0.13 -0.03 -0.09 -0.04 3.93 3.64 1nqeA1 GLN 98 H 0.00 0.04 -0.52 -0.55 8.47 7.45 1nqeA1 GLN 98 HA 0.07 0.22 0.69 -0.75 4.36 4.58 1nqeA1 GLN 98 HB2 0.13 -0.03 -0.11 -0.04 2.15 2.10 1nqeA1 GLN 98 HB3 0.22 0.01 -0.04 -0.04 2.02 2.17 1nqeA1 GLN 98 HG2 -0.01 -0.08 -0.21 -0.04 2.40 2.06 1nqeA1 GLN 98 HG3 0.07 -0.01 -0.10 -0.04 2.39 2.31 1nqeA1 GLN 98 HE21 0.03 0.01 -0.07 -0.04 6.97 6.90 1nqeA1 GLN 98 HE22 -0.13 0.12 -0.16 -0.04 7.69 7.48 1nqeA1 PHE 99 H 0.12 0.26 -0.34 -0.55 8.34 7.82 1nqeA1 PHE 99 HA -0.36 0.11 0.32 -0.75 4.62 3.93 1nqeA1 PHE 99 HB2 -0.04 -0.08 -0.03 -0.04 3.15 2.96 1nqeA1 PHE 99 HB3 -0.09 -0.02 -0.04 -0.04 3.06 2.88 1nqeA1 PHE 99 HD2 -0.00 -0.05 -0.30 -0.04 7.28 6.88 1nqeA1 PHE 99 HE2 0.05 -0.01 -0.22 -0.04 7.38 7.15 1nqeA1 PHE 99 HZ -0.09 0.00 -0.18 -0.04 7.32 7.01 1nqeA1 PRO 100 HA -0.17 0.08 0.26 -0.51 4.44 4.10 1nqeA1 PRO 100 HB2 -0.31 -0.10 -0.18 -0.04 2.28 1.65 1nqeA1 PRO 100 HB3 -0.32 0.11 -0.07 -0.04 2.02 1.70 1nqeA1 PRO 100 HG2 -0.84 -0.01 -0.04 -0.04 2.03 1.10 1nqeA1 PRO 100 HG3 -0.78 0.09 -0.05 -0.04 2.03 1.24 1nqeA1 PRO 100 HD2 -1.94 0.02 0.08 -0.04 3.68 1.80 1nqeA1 PRO 100 HD3 -1.72 0.31 0.18 -0.04 3.65 2.38 1nqeA1 ILE 101 H -0.03 0.23 0.02 -0.55 8.25 7.92 1nqeA1 ILE 101 HA 0.04 0.05 0.16 -0.75 4.18 3.68 1nqeA1 ILE 101 HB 0.03 -0.15 -0.32 -0.04 1.89 1.40 1nqeA1 ILE 101 HG12 0.04 0.12 -0.44 -0.04 1.49 1.16 1nqeA1 ILE 101 HG13 0.01 0.08 -0.38 -0.04 1.21 0.88 1nqeA1 ILE 101 HG23 0.02 0.03 -0.25 -0.04 0.93 0.70 1nqeA1 ILE 101 HD13 0.04 -0.03 -0.32 -0.04 0.88 0.53 1nqeA1 ALA 102 H -0.08 0.06 -0.37 -0.55 8.40 7.46 1nqeA1 ALA 102 HA -0.05 0.12 0.13 -0.75 4.34 3.78 1nqeA1 ALA 102 HB3 -0.08 0.01 -0.13 -0.04 1.41 1.17 1nqeA1 LEU 103 H -0.15 0.32 -0.79 -0.55 8.37 7.20 1nqeA1 LEU 103 HA -0.27 0.14 0.37 -0.75 4.35 3.83 1nqeA1 LEU 103 HB2 -0.36 0.12 -0.09 -0.04 1.64 1.27 1nqeA1 LEU 103 HB3 -0.14 -0.06 -0.17 -0.04 1.64 1.24 1nqeA1 LEU 103 HG -0.45 -0.02 -0.09 -0.04 1.64 1.04 1nqeA1 LEU 103 HD13 -0.22 0.01 -0.24 -0.04 0.93 0.43 1nqeA1 LEU 103 HD23 -0.47 -0.02 -0.13 -0.04 0.89 0.23 1nqeA1 VAL 104 H -0.03 0.53 -0.42 -0.55 8.24 7.77 1nqeA1 VAL 104 HA -0.01 0.06 0.31 -0.75 4.13 3.74 1nqeA1 VAL 104 HB 0.00 0.11 -0.02 -0.04 2.12 2.17 1nqeA1 VAL 104 HG13 -0.02 -0.02 -0.39 -0.04 0.97 0.49 1nqeA1 VAL 104 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.77 1nqeA1 GLN 105 H -0.06 0.61 0.33 -0.55 8.47 8.81 1nqeA1 GLN 105 HA -0.07 0.16 0.83 -0.75 4.36 4.52 1nqeA1 GLN 105 HB2 -0.07 0.04 -0.24 -0.04 2.15 1.84 1nqeA1 GLN 105 HB3 -0.07 -0.11 -0.11 -0.04 2.02 1.69 1nqeA1 GLN 105 HG2 -0.15 0.15 -0.37 -0.04 2.40 1.99 1nqeA1 GLN 105 HG3 -0.12 -0.05 -0.63 -0.04 2.39 1.55 1nqeA1 GLN 105 HE21 -0.11 -0.04 -0.24 -0.04 6.97 6.54 1nqeA1 GLN 105 HE22 -0.18 0.09 -0.39 -0.04 7.69 7.17 1nqeA1 ARG 106 H -0.05 0.34 0.16 -0.55 8.46 8.36 1nqeA1 ARG 106 HA -0.04 0.25 0.62 -0.75 4.34 4.42 1nqeA1 ARG 106 HB2 -0.04 0.10 -0.27 -0.04 1.90 1.65 1nqeA1 ARG 106 HB3 -0.04 -0.13 -0.09 -0.04 1.80 1.50 1nqeA1 ARG 106 HG2 -0.02 -0.08 -0.28 -0.04 1.67 1.24 1nqeA1 ARG 106 HG3 -0.03 0.17 0.01 -0.04 1.67 1.78 1nqeA1 ARG 106 HD2 -0.03 0.00 -0.10 -0.04 3.22 3.05 1nqeA1 ARG 106 HD3 -0.03 -0.08 -0.15 -0.04 3.22 2.92 1nqeA1 VAL 107 H -0.01 0.66 0.25 -0.55 8.24 8.59 1nqeA1 VAL 107 HA -0.03 0.26 0.93 -0.75 4.13 4.53 1nqeA1 VAL 107 HB 0.03 -0.05 0.01 -0.04 2.12 2.07 1nqeA1 VAL 107 HG13 -0.03 -0.00 -0.34 -0.04 0.97 0.56 1nqeA1 VAL 107 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 1nqeA1 GLU 108 H -0.01 0.66 0.22 -0.55 8.60 8.92 1nqeA1 GLU 108 HA 0.04 0.32 0.99 -0.75 4.29 4.88 1nqeA1 GLU 108 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.03 1nqeA1 GLU 108 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.86 1nqeA1 GLU 108 HG2 0.00 0.16 -0.08 -0.04 2.34 2.39 1nqeA1 GLU 108 HG3 -0.01 -0.04 -0.31 -0.04 2.34 1.95 1nqeA1 TYR 109 H 0.10 0.70 0.22 -0.55 8.29 8.76 1nqeA1 TYR 109 HA -0.05 0.32 0.97 -0.75 4.56 5.05 1nqeA1 TYR 109 HB2 -0.03 -0.10 -0.28 -0.04 3.06 2.60 1nqeA1 TYR 109 HB3 -0.01 0.04 -0.02 -0.04 2.98 2.94 1nqeA1 TYR 109 HD2 -0.03 0.07 -0.26 -0.04 7.15 6.89 1nqeA1 TYR 109 HE2 -0.04 0.06 -0.36 -0.04 6.85 6.47 1nqeA1 ILE 110 H 0.07 0.67 0.24 -0.55 8.25 8.67 1nqeA1 ILE 110 HA -0.18 0.30 0.98 -0.75 4.18 4.52 1nqeA1 ILE 110 HB -0.02 -0.04 -0.08 -0.04 1.89 1.71 1nqeA1 ILE 110 HG12 -0.04 0.09 -0.29 -0.04 1.49 1.21 1nqeA1 ILE 110 HG13 -0.01 -0.14 -0.58 -0.04 1.21 0.44 1nqeA1 ILE 110 HG23 -0.06 0.06 -0.32 -0.04 0.93 0.57 1nqeA1 ILE 110 HD13 0.02 -0.02 -0.42 -0.04 0.88 0.42 1nqeA1 ARG 111 H -0.26 0.57 0.12 -0.55 8.46 8.34 1nqeA1 ARG 111 HA -0.15 0.07 0.69 -0.75 4.34 4.19 1nqeA1 ARG 111 HB2 -0.23 0.01 -0.05 -0.04 1.90 1.59 1nqeA1 ARG 111 HB3 -0.21 -0.01 -0.06 -0.04 1.80 1.48 1nqeA1 ARG 111 HG2 -0.43 -0.02 -0.26 -0.04 1.67 0.92 1nqeA1 ARG 111 HG3 -0.84 -0.03 -0.29 -0.04 1.67 0.46 1nqeA1 ARG 111 HD2 -0.16 -0.06 -0.22 -0.04 3.22 2.74 1nqeA1 ARG 111 HD3 -0.24 0.25 -0.26 -0.04 3.22 2.93 1nqeA1 GLY 112 H -0.15 0.51 0.18 -0.55 8.43 8.42 1nqeA1 GLY 112 HA2 -0.16 -0.01 0.25 -0.51 4.01 3.57 1nqeA1 GLY 112 HA3 -0.13 0.10 0.67 -0.51 4.01 4.13 1nqeA1 PRO 113 HA -0.10 0.24 0.26 -0.51 4.44 4.33 1nqeA1 PRO 113 HB2 -0.16 -0.05 -0.19 -0.04 2.28 1.84 1nqeA1 PRO 113 HB3 -0.17 0.00 -0.11 -0.04 2.02 1.70 1nqeA1 PRO 113 HG2 -0.20 0.00 -0.08 -0.04 2.03 1.71 1nqeA1 PRO 113 HG3 -0.29 0.02 -0.07 -0.04 2.03 1.65 1nqeA1 PRO 113 HD2 -0.15 0.10 0.05 -0.04 3.68 3.64 1nqeA1 PRO 113 HD3 -0.16 0.11 0.06 -0.04 3.65 3.61 1nqeA1 ARG 114 H -0.05 0.40 0.18 -0.55 8.46 8.44 1nqeA1 ARG 114 HA -0.02 0.07 0.25 -0.75 4.34 3.89 1nqeA1 ARG 114 HB2 0.02 0.20 -0.47 -0.04 1.90 1.61 1nqeA1 ARG 114 HB3 0.14 -0.06 -0.10 -0.04 1.80 1.74 1nqeA1 ARG 114 HG2 0.11 -0.13 0.00 -0.04 1.67 1.62 1nqeA1 ARG 114 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1nqeA1 ARG 114 HD2 0.15 -0.05 -0.16 -0.04 3.22 3.12 1nqeA1 ARG 114 HD3 0.11 0.17 -0.01 -0.04 3.22 3.45 1nqeA1 SER 115 H -0.03 0.23 0.17 -0.55 8.46 8.29 1nqeA1 SER 115 HA 0.02 0.28 0.59 -0.75 4.49 4.62 1nqeA1 SER 115 HB2 0.05 0.14 0.23 -0.04 3.95 4.32 1nqeA1 SER 115 HB3 0.21 -0.00 -0.06 -0.04 3.93 4.03 1nqeA1 ALA 116 H 0.01 0.16 -0.31 -0.55 8.40 7.72 1nqeA1 ALA 116 HA 0.09 0.06 0.18 -0.75 4.34 3.91 1nqeA1 ALA 116 HB3 0.06 -0.00 -0.33 -0.04 1.41 1.09 1nqeA1 VAL 117 H -0.10 0.17 -0.68 -0.55 8.24 7.08 1nqeA1 VAL 117 HA -0.53 0.19 0.81 -0.75 4.13 3.84 1nqeA1 VAL 117 HB -0.48 0.07 -0.03 -0.04 2.12 1.64 1nqeA1 VAL 117 HG13 -1.06 -0.01 -0.34 -0.04 0.97 -0.49 1nqeA1 VAL 117 HG23 -0.16 0.04 -0.13 -0.04 0.95 0.66 1nqeA1 TYR 118 H -0.04 0.44 0.07 -0.55 8.29 8.20 1nqeA1 TYR 118 HA -0.11 0.22 0.62 -0.75 4.56 4.53 1nqeA1 TYR 118 HB2 -0.08 0.04 -0.14 -0.04 3.06 2.85 1nqeA1 TYR 118 HB3 -0.06 -0.05 -0.10 -0.04 2.98 2.73 1nqeA1 TYR 118 HD2 -0.07 0.04 -0.14 -0.04 7.15 6.94 1nqeA1 TYR 118 HE2 -0.05 0.11 -0.17 -0.04 6.85 6.69 1nqeA1 GLY 119 H 0.07 0.58 0.07 -0.55 8.43 8.60 1nqeA1 GLY 119 HA2 0.25 0.03 0.25 -0.51 4.01 4.03 1nqeA1 GLY 119 HA3 0.13 0.07 0.62 -0.51 4.01 4.32 1nqeA1 SER 120 H -0.04 0.12 0.08 -0.55 8.46 8.07 1nqeA1 SER 120 HA -1.09 0.10 0.22 -0.75 4.49 2.97 1nqeA1 SER 120 HB2 -0.09 -0.01 0.06 -0.04 3.95 3.87 1nqeA1 SER 120 HB3 -0.08 0.05 0.05 -0.04 3.93 3.91 1nqeA1 ASP 121 H -0.39 0.68 0.35 -0.55 8.40 8.48 1nqeA1 ASP 121 HA -0.13 0.05 0.28 -0.75 4.63 4.08 1nqeA1 ASP 121 HB2 -0.09 0.02 -0.02 -0.04 2.71 2.57 1nqeA1 ASP 121 HB3 -0.06 0.10 -0.16 -0.04 2.70 2.53 1nqeA1 ALA 122 H -0.16 0.30 -0.40 -0.55 8.40 7.60 1nqeA1 ALA 122 HA -0.07 0.14 0.24 -0.75 4.34 3.90 1nqeA1 ALA 122 HB3 -0.03 0.02 -0.23 -0.04 1.41 1.13 1nqeA1 ILE 123 H -0.08 0.63 0.01 -0.55 8.25 8.26 1nqeA1 ILE 123 HA -0.12 0.05 0.56 -0.75 4.18 3.93 1nqeA1 ILE 123 HB -0.13 0.14 0.10 -0.04 1.89 1.96 1nqeA1 ILE 123 HG12 -0.19 -0.08 -0.39 -0.04 1.49 0.79 1nqeA1 ILE 123 HG13 -0.21 -0.07 -0.57 -0.04 1.21 0.32 1nqeA1 ILE 123 HG23 -0.15 -0.00 -0.24 -0.04 0.93 0.50 1nqeA1 ILE 123 HD13 -0.57 -0.01 -0.36 -0.04 0.88 -0.10 1nqeA1 GLY 124 H -0.01 0.61 0.22 -0.55 8.43 8.70 1nqeA1 GLY 124 HA2 -0.06 0.05 0.30 -0.51 4.01 3.79 1nqeA1 GLY 124 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 1nqeA1 GLY 125 H -0.03 0.14 -0.14 -0.55 8.43 7.86 1nqeA1 GLY 125 HA2 -0.04 0.49 0.24 -0.51 4.01 4.20 1nqeA1 GLY 125 HA3 0.04 0.01 0.25 -0.51 4.01 3.79 1nqeA1 VAL 126 H 0.04 0.83 0.18 -0.55 8.24 8.73 1nqeA1 VAL 126 HA -0.06 0.21 0.93 -0.75 4.13 4.45 1nqeA1 VAL 126 HB -0.03 0.02 -0.03 -0.04 2.12 2.04 1nqeA1 VAL 126 HG13 -0.27 -0.00 -0.33 -0.04 0.97 0.33 1nqeA1 VAL 126 HG23 -0.04 0.01 -0.33 -0.04 0.95 0.54 1nqeA1 VAL 127 H -0.09 0.71 0.17 -0.55 8.24 8.48 1nqeA1 VAL 127 HA -0.00 0.21 0.84 -0.75 4.13 4.42 1nqeA1 VAL 127 HB -0.14 -0.05 -0.00 -0.04 2.12 1.88 1nqeA1 VAL 127 HG13 -0.17 -0.02 -0.32 -0.04 0.97 0.43 1nqeA1 VAL 127 HG23 -0.26 0.01 -0.36 -0.04 0.95 0.29 1nqeA1 ASN 128 H -0.04 0.74 0.14 -0.55 8.53 8.82 1nqeA1 ASN 128 HA -0.12 0.12 0.78 -0.75 4.76 4.79 1nqeA1 ASN 128 HB2 -0.10 0.07 -0.17 -0.04 2.88 2.64 1nqeA1 ASN 128 HB3 -0.05 -0.04 0.07 -0.04 2.79 2.74 1nqeA1 ASN 128 HD21 -0.02 0.02 -0.31 -0.04 7.03 6.67 1nqeA1 ASN 128 HD22 -0.02 -0.03 -0.24 -0.04 7.74 7.41 1nqeA1 ILE 129 H -0.14 0.71 0.20 -0.55 8.25 8.47 1nqeA1 ILE 129 HA -0.09 0.22 0.87 -0.75 4.18 4.42 1nqeA1 ILE 129 HB -0.29 0.02 0.16 -0.04 1.89 1.74 1nqeA1 ILE 129 HG12 -0.16 0.02 -0.15 -0.04 1.49 1.16 1nqeA1 ILE 129 HG13 -0.16 -0.06 -0.29 -0.04 1.21 0.65 1nqeA1 ILE 129 HG23 -0.16 -0.00 -0.30 -0.04 0.93 0.42 1nqeA1 ILE 129 HD13 -0.37 0.00 -0.18 -0.04 0.88 0.29 1nqeA1 ILE 130 H -0.05 0.84 0.30 -0.55 8.25 8.79 1nqeA1 ILE 130 HA -0.02 -0.03 0.73 -0.75 4.18 4.11 1nqeA1 ILE 130 HB -0.04 0.07 0.04 -0.04 1.89 1.92 1nqeA1 ILE 130 HG12 -0.03 -0.03 -0.23 -0.04 1.49 1.16 1nqeA1 ILE 130 HG13 -0.04 -0.03 -0.50 -0.04 1.21 0.60 1nqeA1 ILE 130 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 1nqeA1 ILE 130 HD13 -0.02 0.01 -0.21 -0.04 0.88 0.62 1nqeA1 THR 131 H -0.00 0.11 0.12 -0.55 8.28 7.96 1nqeA1 THR 131 HA -0.10 0.34 0.88 -0.75 4.39 4.76 1nqeA1 THR 131 HB -0.23 0.07 0.09 -0.04 4.32 4.21 1nqeA1 THR 131 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.99 1nqeA1 THR 132 H -0.03 -0.03 -0.13 -0.55 8.28 7.55 1nqeA1 THR 132 HA 0.03 0.15 0.55 -0.75 4.39 4.37 1nqeA1 THR 132 HB -0.03 -0.07 -0.04 -0.04 4.32 4.14 1nqeA1 THR 132 HG23 -0.02 0.01 -0.29 -0.04 1.22 0.88 1nqeA1 ARG 133 H -0.01 0.26 0.11 -0.55 8.46 8.27 1nqeA1 ARG 133 HA -0.03 0.17 0.65 -0.75 4.34 4.37 1nqeA1 ARG 133 HB2 -0.04 0.01 -0.12 -0.04 1.90 1.71 1nqeA1 ARG 133 HB3 -0.06 0.07 -0.27 -0.04 1.80 1.50 1nqeA1 ARG 133 HG2 -0.02 -0.07 -0.05 -0.04 1.67 1.50 1nqeA1 ARG 133 HG3 -0.03 -0.02 -0.31 -0.04 1.67 1.28 1nqeA1 ARG 133 HD2 -0.07 0.03 -0.19 -0.04 3.22 2.95 1nqeA1 ARG 133 HD3 -0.09 0.04 -0.16 -0.04 3.22 2.97 1nqeA1 ASP 134 H -0.02 0.21 -0.03 -0.55 8.40 8.01 1nqeA1 ASP 134 HA -0.01 0.15 0.67 -0.75 4.63 4.69 1nqeA1 ASP 134 HB2 -0.01 0.01 -0.02 -0.04 2.71 2.65 1nqeA1 ASP 134 HB3 -0.01 -0.00 0.14 -0.04 2.70 2.78 1nqeA1 GLU 135 H -0.01 0.18 -0.27 -0.55 8.60 7.94 1nqeA1 GLU 135 HA -0.02 0.14 0.62 -0.75 4.29 4.27 1nqeA1 GLU 135 HB2 -0.03 0.01 -0.42 -0.04 2.09 1.61 1nqeA1 GLU 135 HB3 -0.03 -0.03 -0.08 -0.04 1.99 1.80 1nqeA1 GLU 135 HG2 -0.04 -0.06 -0.09 -0.04 2.34 2.11 1nqeA1 GLU 135 HG3 -0.03 0.04 -0.12 -0.04 2.34 2.19 1nqeA1 PRO 136 HA -0.02 0.10 0.41 -0.51 4.44 4.42 1nqeA1 PRO 136 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.24 1nqeA1 PRO 136 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1nqeA1 PRO 136 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 1nqeA1 PRO 136 HG3 -0.02 0.01 0.00 -0.04 2.03 1.99 1nqeA1 PRO 136 HD2 -0.02 0.14 0.09 -0.04 3.68 3.85 1nqeA1 PRO 136 HD3 -0.02 0.05 -0.12 -0.04 3.65 3.52 1nqeA1 GLY 137 H -0.05 0.55 0.43 -0.55 8.43 8.82 1nqeA1 GLY 137 HA2 -0.10 -0.01 0.42 -0.51 4.01 3.80 1nqeA1 GLY 137 HA3 -0.06 0.24 0.97 -0.51 4.01 4.65 1nqeA1 THR 138 H -0.20 0.28 0.32 -0.55 8.28 8.13 1nqeA1 THR 138 HA -0.06 0.31 1.07 -0.75 4.39 4.95 1nqeA1 THR 138 HB -0.10 0.10 0.31 -0.04 4.32 4.58 1nqeA1 THR 138 HG23 -0.33 -0.01 -0.07 -0.04 1.22 0.76 1nqeA1 GLU 139 H 0.05 0.71 0.45 -0.55 8.60 9.26 1nqeA1 GLU 139 HA 0.18 0.26 1.06 -0.75 4.29 5.03 1nqeA1 GLU 139 HB2 0.03 0.00 -0.18 -0.04 2.09 1.90 1nqeA1 GLU 139 HB3 0.04 -0.03 0.04 -0.04 1.99 1.99 1nqeA1 GLU 139 HG2 0.06 -0.01 -0.28 -0.04 2.34 2.06 1nqeA1 GLU 139 HG3 0.06 0.02 -0.13 -0.04 2.34 2.25 1nqeA1 ILE 140 H 0.19 0.66 0.44 -0.55 8.25 9.00 1nqeA1 ILE 140 HA 0.10 0.32 1.13 -0.75 4.18 4.97 1nqeA1 ILE 140 HB 0.06 -0.06 0.22 -0.04 1.89 2.07 1nqeA1 ILE 140 HG12 0.14 0.07 0.04 -0.04 1.49 1.70 1nqeA1 ILE 140 HG13 0.27 -0.03 -0.11 -0.04 1.21 1.30 1nqeA1 ILE 140 HG23 0.02 0.00 0.05 -0.04 0.93 0.96 1nqeA1 ILE 140 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1nqeA1 SER 141 H 0.08 0.61 0.45 -0.55 8.46 9.06 1nqeA1 SER 141 HA 0.06 0.14 0.88 -0.75 4.49 4.81 1nqeA1 SER 141 HB2 0.06 0.09 0.19 -0.04 3.95 4.25 1nqeA1 SER 141 HB3 0.05 -0.05 0.13 -0.04 3.93 4.02 1nqeA1 ALA 142 H 0.07 0.58 0.46 -0.55 8.40 8.96 1nqeA1 ALA 142 HA 0.11 0.03 0.33 -0.75 4.34 4.06 1nqeA1 ALA 142 HB3 0.12 0.03 0.26 -0.04 1.41 1.78 1nqeA1 GLY 143 H 0.11 0.50 0.48 -0.55 8.43 8.98 1nqeA1 GLY 143 HA2 0.15 0.21 0.96 -0.51 4.01 4.82 1nqeA1 GLY 143 HA3 0.24 0.00 0.42 -0.51 4.01 4.16 1nqeA1 TRP 144 H 0.36 0.69 0.48 -0.55 7.97 8.96 1nqeA1 TRP 144 HA 0.09 0.36 0.91 -0.75 4.62 5.23 1nqeA1 TRP 144 HB2 0.04 0.05 0.16 -0.04 3.23 3.43 1nqeA1 TRP 144 HB3 0.06 -0.05 0.03 -0.04 3.23 3.23 1nqeA1 TRP 144 HD1 0.11 -0.04 -1.02 -0.04 7.22 6.23 1nqeA1 TRP 144 HE1 0.04 -0.04 -0.11 -0.04 10.20 10.05 1nqeA1 TRP 144 HE3 0.02 0.02 0.01 -0.04 7.59 7.59 1nqeA1 TRP 144 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.36 1nqeA1 TRP 144 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.08 1nqeA1 TRP 144 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 1nqeA1 GLY 145 H 0.16 0.49 0.30 -0.55 8.43 8.84 1nqeA1 GLY 145 HA2 0.42 0.15 0.84 -0.51 4.01 4.91 1nqeA1 GLY 145 HA3 0.30 0.05 0.45 -0.51 4.01 4.30 1nqeA1 SER 146 H 0.18 0.52 0.40 -0.55 8.46 9.01 1nqeA1 SER 146 HA 0.07 -0.02 0.62 -0.75 4.49 4.40 1nqeA1 SER 146 HB2 0.08 0.01 0.33 -0.04 3.95 4.32 1nqeA1 SER 146 HB3 0.10 0.13 0.19 -0.04 3.93 4.31 1nqeA1 ASN 147 H 0.01 0.08 0.39 -0.55 8.53 8.47 1nqeA1 ASN 147 HA 0.05 0.04 0.34 -0.75 4.76 4.43 1nqeA1 ASN 147 HB2 0.06 0.46 0.61 -0.04 2.88 3.97 1nqeA1 ASN 147 HB3 0.06 0.03 0.27 -0.04 2.79 3.10 1nqeA1 ASN 147 HD21 0.02 0.09 -0.07 -0.04 7.03 7.03 1nqeA1 ASN 147 HD22 0.03 0.04 -0.06 -0.04 7.74 7.71 1nqeA1 SER 148 H -0.04 0.09 0.27 -0.55 8.46 8.23 1nqeA1 SER 148 HA -0.10 0.06 0.34 -0.75 4.49 4.04 1nqeA1 SER 148 HB2 0.07 0.02 0.10 -0.04 3.95 4.09 1nqeA1 SER 148 HB3 0.12 -0.09 -0.21 -0.04 3.93 3.71 1nqeA1 TYR 149 H 0.14 0.04 -0.63 -0.55 8.29 7.29 1nqeA1 TYR 149 HA 0.07 0.34 0.76 -0.75 4.56 4.98 1nqeA1 TYR 149 HB2 0.04 0.07 0.01 -0.04 3.06 3.14 1nqeA1 TYR 149 HB3 0.06 -0.19 -0.05 -0.04 2.98 2.76 1nqeA1 TYR 149 HD2 0.09 -0.05 -0.22 -0.04 7.15 6.92 1nqeA1 TYR 149 HE2 0.07 -0.04 -0.18 -0.04 6.85 6.66 1nqeA1 GLN 150 H -0.42 0.64 0.50 -0.55 8.47 8.65 1nqeA1 GLN 150 HA -0.21 0.27 0.92 -0.75 4.36 4.59 1nqeA1 GLN 150 HB2 -0.13 0.06 -0.16 -0.04 2.15 1.88 1nqeA1 GLN 150 HB3 -0.09 -0.05 0.10 -0.04 2.02 1.93 1nqeA1 GLN 150 HG2 0.08 -0.00 0.02 -0.04 2.40 2.46 1nqeA1 GLN 150 HG3 0.05 0.03 0.17 -0.04 2.39 2.60 1nqeA1 GLN 150 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.86 1nqeA1 GLN 150 HE22 0.09 0.01 -0.00 -0.04 7.69 7.75 1nqeA1 ASN 151 H -0.07 0.54 0.44 -0.55 8.53 8.90 1nqeA1 ASN 151 HA -0.12 0.40 1.00 -0.75 4.76 5.29 1nqeA1 ASN 151 HB2 -0.16 0.03 -0.00 -0.04 2.88 2.70 1nqeA1 ASN 151 HB3 -0.01 -0.10 0.06 -0.04 2.79 2.70 1nqeA1 ASN 151 HD21 -0.01 -0.09 -0.07 -0.04 7.03 6.82 1nqeA1 ASN 151 HD22 -0.06 0.13 0.14 -0.04 7.74 7.91 1nqeA1 TYR 152 H -0.22 0.50 0.49 -0.55 8.29 8.51 1nqeA1 TYR 152 HA 0.03 0.29 0.65 -0.75 4.56 4.77 1nqeA1 TYR 152 HB2 -0.01 -0.03 0.25 -0.04 3.06 3.23 1nqeA1 TYR 152 HB3 -0.02 0.08 0.33 -0.04 2.98 3.33 1nqeA1 TYR 152 HD2 -0.07 0.03 -0.15 -0.04 7.15 6.92 1nqeA1 TYR 152 HE2 -0.38 0.00 -0.05 -0.04 6.85 6.38 1nqeA1 ASP 153 H 0.18 0.37 0.36 -0.55 8.40 8.76 1nqeA1 ASP 153 HA 0.09 0.29 1.07 -0.75 4.63 5.33 1nqeA1 ASP 153 HB2 0.03 0.02 -0.32 -0.04 2.71 2.40 1nqeA1 ASP 153 HB3 0.06 -0.05 -0.06 -0.04 2.70 2.61 1nqeA1 VAL 154 H 0.08 0.52 0.47 -0.55 8.24 8.75 1nqeA1 VAL 154 HA 0.08 0.32 1.15 -0.75 4.13 4.92 1nqeA1 VAL 154 HB 0.07 -0.06 0.20 -0.04 2.12 2.29 1nqeA1 VAL 154 HG13 0.07 0.01 -0.02 -0.04 0.97 0.98 1nqeA1 VAL 154 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.95 1nqeA1 SER 155 H 0.05 0.56 0.45 -0.55 8.46 8.98 1nqeA1 SER 155 HA 0.03 0.32 1.17 -0.75 4.49 5.25 1nqeA1 SER 155 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1nqeA1 SER 155 HB3 0.01 -0.04 -0.15 -0.04 3.93 3.72 1nqeA1 THR 156 H 0.02 0.67 0.47 -0.55 8.28 8.89 1nqeA1 THR 156 HA -0.02 0.26 0.90 -0.75 4.39 4.78 1nqeA1 THR 156 HB -0.02 -0.01 -0.08 -0.04 4.32 4.17 1nqeA1 THR 156 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 1nqeA1 GLN 157 H -0.03 0.80 0.40 -0.55 8.47 9.10 1nqeA1 GLN 157 HA 0.01 0.37 1.14 -0.75 4.36 5.13 1nqeA1 GLN 157 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 1nqeA1 GLN 157 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1nqeA1 GLN 157 HG2 -0.00 -0.10 -0.26 -0.04 2.40 2.00 1nqeA1 GLN 157 HG3 0.02 0.21 0.03 -0.04 2.39 2.61 1nqeA1 GLN 157 HE21 0.01 0.36 0.02 -0.04 6.97 7.33 1nqeA1 GLN 157 HE22 0.04 0.00 -0.09 -0.04 7.69 7.59 1nqeA1 GLN 158 H 0.00 0.54 0.35 -0.55 8.47 8.82 1nqeA1 GLN 158 HA -0.02 0.13 1.00 -0.75 4.36 4.71 1nqeA1 GLN 158 HB2 -0.01 0.05 -0.12 -0.04 2.15 2.03 1nqeA1 GLN 158 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.06 1nqeA1 GLN 158 HG2 -0.03 -0.17 -0.70 -0.04 2.40 1.46 1nqeA1 GLN 158 HG3 -0.02 0.02 -0.14 -0.04 2.39 2.22 1nqeA1 GLN 158 HE21 -0.07 -0.01 -0.05 -0.04 6.97 6.81 1nqeA1 GLN 158 HE22 -0.03 0.01 -0.07 -0.04 7.69 7.55 1nqeA1 GLN 159 H -0.02 0.14 0.22 -0.55 8.47 8.26 1nqeA1 GLN 159 HA -0.01 0.19 0.82 -0.75 4.36 4.60 1nqeA1 GLN 159 HB2 -0.01 -0.06 0.22 -0.04 2.15 2.26 1nqeA1 GLN 159 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 1nqeA1 GLN 159 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 1nqeA1 GLN 159 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 1nqeA1 GLN 159 HE21 -0.03 -0.02 -0.16 -0.04 6.97 6.72 1nqeA1 GLN 159 HE22 -0.02 -0.03 -0.09 -0.04 7.69 7.51 1nqeA1 LEU 160 H -0.01 0.68 0.28 -0.55 8.37 8.78 1nqeA1 LEU 160 HA 0.00 0.09 0.88 -0.75 4.35 4.57 1nqeA1 LEU 160 HB2 0.01 -0.01 0.04 -0.04 1.64 1.65 1nqeA1 LEU 160 HB3 0.02 -0.01 0.21 -0.04 1.64 1.81 1nqeA1 LEU 160 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 1nqeA1 LEU 160 HD13 0.01 0.03 0.05 -0.04 0.93 0.97 1nqeA1 LEU 160 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1nqeA1 GLY 161 H -0.01 0.17 -0.24 -0.55 8.43 7.80 1nqeA1 GLY 161 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 1nqeA1 GLY 161 HA3 -0.00 0.15 0.69 -0.51 4.01 4.34 1nqeA1 ASP 162 H -0.01 0.09 0.17 -0.55 8.40 8.10 1nqeA1 ASP 162 HA -0.03 0.05 0.51 -0.75 4.63 4.41 1nqeA1 ASP 162 HB2 -0.02 0.07 0.03 -0.04 2.71 2.75 1nqeA1 ASP 162 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 1nqeA1 LYS 163 H -0.07 0.11 0.13 -0.55 8.42 8.03 1nqeA1 LYS 163 HA -0.16 -0.03 0.43 -0.75 4.32 3.80 1nqeA1 LYS 163 HB2 -0.59 0.03 0.03 -0.04 1.87 1.29 1nqeA1 LYS 163 HB3 -0.26 0.33 0.18 -0.04 1.79 2.00 1nqeA1 LYS 163 HG2 -0.06 -0.22 -0.39 -0.04 1.46 0.76 1nqeA1 LYS 163 HG3 -0.07 0.17 -0.43 -0.04 1.46 1.09 1nqeA1 LYS 163 HD2 0.00 0.27 0.01 -0.04 1.69 1.93 1nqeA1 LYS 163 HD3 0.01 -0.09 -0.05 -0.04 1.68 1.51 1nqeA1 LYS 163 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1nqeA1 LYS 163 HE3 0.10 0.04 0.02 -0.04 2.99 3.11 1nqeA1 THR 164 H -0.12 0.37 -0.75 -0.55 8.28 7.23 1nqeA1 THR 164 HA -0.14 0.39 1.37 -0.75 4.39 5.26 1nqeA1 THR 164 HB -0.01 0.13 0.07 -0.04 4.32 4.47 1nqeA1 THR 164 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.11 1nqeA1 ARG 165 H -0.00 0.64 0.40 -0.55 8.46 8.95 1nqeA1 ARG 165 HA 0.00 0.12 1.12 -0.75 4.34 4.83 1nqeA1 ARG 165 HB2 0.00 0.05 0.03 -0.04 1.90 1.94 1nqeA1 ARG 165 HB3 -0.01 -0.05 -0.15 -0.04 1.80 1.55 1nqeA1 ARG 165 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 1nqeA1 ARG 165 HG3 0.03 0.04 -0.23 -0.04 1.67 1.47 1nqeA1 ARG 165 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.07 1nqeA1 ARG 165 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 1nqeA1 VAL 166 H 0.02 0.63 0.43 -0.55 8.24 8.76 1nqeA1 VAL 166 HA 0.05 0.30 1.18 -0.75 4.13 4.91 1nqeA1 VAL 166 HB 0.03 -0.07 0.09 -0.04 2.12 2.13 1nqeA1 VAL 166 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 1nqeA1 VAL 166 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 1nqeA1 THR 167 H 0.07 0.60 0.50 -0.55 8.28 8.90 1nqeA1 THR 167 HA 0.06 0.30 1.13 -0.75 4.39 5.13 1nqeA1 THR 167 HB 0.20 -0.10 0.17 -0.04 4.32 4.55 1nqeA1 THR 167 HG23 0.13 0.00 -0.08 -0.04 1.22 1.23 1nqeA1 LEU 168 H 0.07 0.72 0.46 -0.55 8.37 9.07 1nqeA1 LEU 168 HA 0.12 0.30 1.12 -0.75 4.35 5.13 1nqeA1 LEU 168 HB2 0.04 -0.05 0.16 -0.04 1.64 1.75 1nqeA1 LEU 168 HB3 0.06 0.01 0.09 -0.04 1.64 1.75 1nqeA1 LEU 168 HG 0.05 -0.07 -0.36 -0.04 1.64 1.21 1nqeA1 LEU 168 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1nqeA1 LEU 168 HD23 0.05 0.03 0.17 -0.04 0.89 1.09 1nqeA1 LEU 169 H 0.14 0.64 0.47 -0.55 8.37 9.07 1nqeA1 LEU 169 HA 0.04 0.30 1.17 -0.75 4.35 5.11 1nqeA1 LEU 169 HB2 -0.02 0.02 -0.04 -0.04 1.64 1.56 1nqeA1 LEU 169 HB3 0.06 -0.05 0.02 -0.04 1.64 1.64 1nqeA1 LEU 169 HG -0.12 -0.00 -0.22 -0.04 1.64 1.26 1nqeA1 LEU 169 HD13 0.02 0.06 -0.85 -0.04 0.93 0.12 1nqeA1 LEU 169 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 1nqeA1 GLY 170 H 0.05 0.69 0.48 -0.55 8.43 9.11 1nqeA1 GLY 170 HA2 0.05 0.33 1.02 -0.51 4.01 4.90 1nqeA1 GLY 170 HA3 0.06 -0.04 0.52 -0.51 4.01 4.04 1nqeA1 ASP 171 H 0.02 0.55 0.42 -0.55 8.40 8.85 1nqeA1 ASP 171 HA 0.01 0.26 1.16 -0.75 4.63 5.30 1nqeA1 ASP 171 HB2 -0.02 0.04 -0.22 -0.04 2.71 2.47 1nqeA1 ASP 171 HB3 -0.05 -0.09 -0.01 -0.04 2.70 2.51 1nqeA1 TYR 172 H -0.12 0.73 0.49 -0.55 8.29 8.84 1nqeA1 TYR 172 HA -0.23 0.23 1.17 -0.75 4.56 4.98 1nqeA1 TYR 172 HB2 -0.40 -0.01 0.06 -0.04 3.06 2.67 1nqeA1 TYR 172 HB3 -1.33 -0.05 0.23 -0.04 2.98 1.79 1nqeA1 TYR 172 HD2 -0.42 -0.07 -0.11 -0.04 7.15 6.50 1nqeA1 TYR 172 HE2 -0.15 -0.00 -0.09 -0.04 6.85 6.56 1nqeA1 ALA 173 H -0.55 0.67 0.45 -0.55 8.40 8.42 1nqeA1 ALA 173 HA -0.33 0.32 1.11 -0.75 4.34 4.68 1nqeA1 ALA 173 HB3 -0.12 -0.03 0.07 -0.04 1.41 1.30 1nqeA1 HIS 174 H -0.27 0.61 0.46 -0.55 8.41 8.66 1nqeA1 HIS 174 HA -0.33 0.32 1.15 -0.75 4.63 5.01 1nqeA1 HIS 174 HB2 -0.44 -0.01 0.08 -0.04 3.26 2.86 1nqeA1 HIS 174 HB3 -0.35 -0.06 0.04 -0.04 3.20 2.79 1nqeA1 HIS 174 HD2 -0.04 -0.04 -0.02 -0.04 6.97 6.83 1nqeA1 HIS 174 HE1 -0.83 -0.06 -0.04 -0.04 7.75 6.78 1nqeA1 THR 175 H -0.33 0.70 0.45 -0.55 8.28 8.55 1nqeA1 THR 175 HA -0.07 0.15 0.41 -0.75 4.39 4.12 1nqeA1 THR 175 HB 0.19 -0.03 -0.06 -0.04 4.32 4.37 1nqeA1 THR 175 HG23 0.09 0.00 -0.03 -0.04 1.22 1.24 1nqeA1 HIS 176 H -0.04 0.53 0.25 -0.55 8.41 8.61 1nqeA1 HIS 176 HA -0.12 0.28 1.07 -0.75 4.63 5.10 1nqeA1 HIS 176 HB2 -0.00 0.02 0.10 -0.04 3.26 3.34 1nqeA1 HIS 176 HB3 -0.02 -0.11 0.22 -0.04 3.20 3.25 1nqeA1 HIS 176 HD2 -0.18 0.21 0.07 -0.04 6.97 7.02 1nqeA1 HIS 176 HE1 0.20 -0.04 -0.02 -0.04 7.75 7.85 1nqeA1 GLY 177 H 0.06 0.19 -0.17 -0.55 8.43 7.96 1nqeA1 GLY 177 HA2 0.02 0.13 0.53 -0.51 4.01 4.19 1nqeA1 GLY 177 HA3 0.01 0.06 0.53 -0.51 4.01 4.11 1nqeA1 GLY 196 HA2 0.04 -0.07 0.19 -0.51 4.01 3.66 1nqeA1 GLY 196 HA3 0.04 0.13 0.31 -0.51 4.01 3.97 1nqeA1 PHE 197 H 0.02 0.48 0.23 -0.55 8.34 8.51 1nqeA1 PHE 197 HA -0.07 0.30 1.01 -0.75 4.62 5.10 1nqeA1 PHE 197 HB2 -0.06 0.14 -0.11 -0.04 3.15 3.08 1nqeA1 PHE 197 HB3 -0.07 -0.11 0.04 -0.04 3.06 2.87 1nqeA1 PHE 197 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1nqeA1 PHE 197 HE2 -0.05 -0.05 -0.12 -0.04 7.38 7.11 1nqeA1 PHE 197 HZ -0.07 0.01 -0.07 -0.04 7.32 7.16 1nqeA1 LEU 198 H -0.39 0.67 0.38 -0.55 8.37 8.48 1nqeA1 LEU 198 HA -0.47 0.27 1.20 -0.75 4.35 4.59 1nqeA1 LEU 198 HB2 -0.17 0.03 0.02 -0.04 1.64 1.48 1nqeA1 LEU 198 HB3 -0.18 -0.03 0.24 -0.04 1.64 1.62 1nqeA1 LEU 198 HG -0.07 -0.05 -0.00 -0.04 1.64 1.49 1nqeA1 LEU 198 HD13 -0.26 0.04 -0.30 -0.04 0.93 0.36 1nqeA1 LEU 198 HD23 -0.21 0.02 0.04 -0.04 0.89 0.70 1nqeA1 SER 199 H -0.56 0.80 0.45 -0.55 8.46 8.60 1nqeA1 SER 199 HA -0.33 0.27 1.17 -0.75 4.49 4.85 1nqeA1 SER 199 HB2 -0.74 0.01 -0.11 -0.04 3.95 3.07 1nqeA1 SER 199 HB3 -0.33 -0.05 0.12 -0.04 3.93 3.62 1nqeA1 LYS 200 H -0.09 0.52 0.43 -0.55 8.42 8.73 1nqeA1 LYS 200 HA -0.09 0.35 1.30 -0.75 4.32 5.13 1nqeA1 LYS 200 HB2 0.01 -0.04 0.24 -0.04 1.87 2.04 1nqeA1 LYS 200 HB3 0.04 0.00 0.09 -0.04 1.79 1.88 1nqeA1 LYS 200 HG2 0.05 0.01 0.04 -0.04 1.46 1.51 1nqeA1 LYS 200 HG3 -0.09 -0.01 -0.13 -0.04 1.46 1.19 1nqeA1 LYS 200 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1nqeA1 LYS 200 HD3 0.07 -0.02 0.02 -0.04 1.68 1.71 1nqeA1 LYS 200 HE2 0.26 -0.00 -0.01 -0.04 2.99 3.19 1nqeA1 LYS 200 HE3 0.11 0.01 -0.02 -0.04 2.99 3.05 1nqeA1 THR 201 H -0.00 0.59 0.48 -0.55 8.28 8.80 1nqeA1 THR 201 HA 0.09 0.28 1.21 -0.75 4.39 5.21 1nqeA1 THR 201 HB -0.04 -0.06 0.05 -0.04 4.32 4.23 1nqeA1 THR 201 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 1nqeA1 LEU 202 H 0.09 0.62 0.51 -0.55 8.37 9.05 1nqeA1 LEU 202 HA 0.07 0.34 1.06 -0.75 4.35 5.08 1nqeA1 LEU 202 HB2 0.06 -0.04 0.03 -0.04 1.64 1.65 1nqeA1 LEU 202 HB3 0.04 -0.05 0.12 -0.04 1.64 1.72 1nqeA1 LEU 202 HG 0.06 0.02 0.13 -0.04 1.64 1.81 1nqeA1 LEU 202 HD13 0.06 0.01 0.16 -0.04 0.93 1.12 1nqeA1 LEU 202 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 1nqeA1 TYR 203 H 0.14 0.56 0.43 -0.55 8.29 8.87 1nqeA1 TYR 203 HA 0.04 0.19 1.10 -0.75 4.56 5.14 1nqeA1 TYR 203 HB2 -0.04 -0.01 -0.15 -0.04 3.06 2.82 1nqeA1 TYR 203 HB3 -0.03 -0.03 0.05 -0.04 2.98 2.93 1nqeA1 TYR 203 HD2 -0.18 -0.07 -0.25 -0.04 7.15 6.62 1nqeA1 TYR 203 HE2 -0.08 -0.07 -0.15 -0.04 6.85 6.51 1nqeA1 GLY 204 H -0.33 0.74 0.51 -0.55 8.43 8.79 1nqeA1 GLY 204 HA2 -0.00 0.34 0.98 -0.51 4.01 4.81 1nqeA1 GLY 204 HA3 -0.07 -0.03 0.54 -0.51 4.01 3.94 1nqeA1 ALA 205 H 0.00 0.57 0.47 -0.55 8.40 8.89 1nqeA1 ALA 205 HA -0.03 0.24 0.97 -0.75 4.34 4.76 1nqeA1 ALA 205 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 1nqeA1 LEU 206 H 0.11 0.80 0.48 -0.55 8.37 9.22 1nqeA1 LEU 206 HA 0.08 0.27 1.03 -0.75 4.35 4.97 1nqeA1 LEU 206 HB2 0.09 -0.02 0.13 -0.04 1.64 1.80 1nqeA1 LEU 206 HB3 0.11 -0.07 0.12 -0.04 1.64 1.75 1nqeA1 LEU 206 HG 0.07 0.08 0.06 -0.04 1.64 1.81 1nqeA1 LEU 206 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 1nqeA1 LEU 206 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1nqeA1 GLU 207 H 0.08 0.73 0.39 -0.55 8.60 9.26 1nqeA1 GLU 207 HA 0.19 0.25 1.13 -0.75 4.29 5.10 1nqeA1 GLU 207 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 1nqeA1 GLU 207 HB3 0.09 0.01 0.07 -0.04 1.99 2.11 1nqeA1 GLU 207 HG2 0.08 -0.01 -0.04 -0.04 2.34 2.33 1nqeA1 GLU 207 HG3 0.16 0.02 -0.20 -0.04 2.34 2.29 1nqeA1 HIS 208 H 0.15 0.75 0.42 -0.55 8.41 9.18 1nqeA1 HIS 208 HA -0.08 0.41 1.20 -0.75 4.63 5.40 1nqeA1 HIS 208 HB2 -0.12 -0.02 -0.18 -0.04 3.26 2.90 1nqeA1 HIS 208 HB3 -0.35 -0.10 0.08 -0.04 3.20 2.79 1nqeA1 HIS 208 HD2 -1.02 -0.19 -0.74 -0.04 6.97 4.98 1nqeA1 HIS 208 HE1 -0.08 -0.01 -0.07 -0.04 7.75 7.55 1nqeA1 ASN 209 H -0.33 0.72 0.34 -0.55 8.53 8.71 1nqeA1 ASN 209 HA 0.09 0.14 1.22 -0.75 4.76 5.46 1nqeA1 ASN 209 HB2 -0.07 -0.10 0.23 -0.04 2.88 2.91 1nqeA1 ASN 209 HB3 0.06 0.26 0.16 -0.04 2.79 3.23 1nqeA1 ASN 209 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1nqeA1 ASN 209 HD22 -0.05 -0.08 0.06 -0.04 7.74 7.63 1nqeA1 PHE 210 H 0.35 0.30 0.19 -0.55 8.34 8.63 1nqeA1 PHE 210 HA 0.29 0.07 0.54 -0.75 4.62 4.76 1nqeA1 PHE 210 HB2 0.24 -0.05 0.09 -0.04 3.15 3.39 1nqeA1 PHE 210 HB3 0.09 -0.02 0.06 -0.04 3.06 3.15 1nqeA1 PHE 210 HD2 0.14 0.00 -0.15 -0.04 7.28 7.23 1nqeA1 PHE 210 HE2 -0.02 0.02 -0.13 -0.04 7.38 7.21 1nqeA1 PHE 210 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.19 1nqeA1 THR 211 H 0.36 0.44 0.17 -0.55 8.28 8.70 1nqeA1 THR 211 HA 0.17 0.19 0.55 -0.75 4.39 4.54 1nqeA1 THR 211 HB 0.21 -0.02 0.18 -0.04 4.32 4.64 1nqeA1 THR 211 HG23 0.26 0.03 -0.24 -0.04 1.22 1.24 1nqeA1 ASP 212 H 0.12 0.18 0.09 -0.55 8.40 8.24 1nqeA1 ASP 212 HA 0.06 0.21 0.65 -0.75 4.63 4.80 1nqeA1 ASP 212 HB2 0.02 0.06 0.24 -0.04 2.71 2.99 1nqeA1 ASP 212 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 1nqeA1 ALA 213 H 0.16 -0.13 -0.62 -0.55 8.40 7.27 1nqeA1 ALA 213 HA -0.16 0.31 0.57 -0.75 4.34 4.31 1nqeA1 ALA 213 HB3 -0.26 -0.01 -0.09 -0.04 1.41 1.01 1nqeA1 TRP 214 H 0.39 -0.12 0.06 -0.55 7.97 7.75 1nqeA1 TRP 214 HA 0.27 0.39 1.12 -0.75 4.62 5.65 1nqeA1 TRP 214 HB2 0.26 -0.13 0.17 -0.04 3.23 3.48 1nqeA1 TRP 214 HB3 0.27 0.08 0.04 -0.04 3.23 3.58 1nqeA1 TRP 214 HD1 0.21 -0.06 -0.02 -0.04 7.22 7.31 1nqeA1 TRP 214 HE1 0.05 0.00 -0.04 -0.04 10.20 10.18 1nqeA1 TRP 214 HE3 0.17 0.11 0.02 -0.04 7.59 7.85 1nqeA1 TRP 214 HZ2 -0.18 -0.00 -0.04 -0.04 7.44 7.17 1nqeA1 TRP 214 HZ3 0.10 0.00 -0.13 -0.04 7.13 7.06 1nqeA1 TRP 214 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.09 1nqeA1 SER 215 H 0.49 0.72 0.49 -0.55 8.46 9.62 1nqeA1 SER 215 HA 0.33 0.21 1.11 -0.75 4.49 5.38 1nqeA1 SER 215 HB2 0.24 0.03 0.05 -0.04 3.95 4.23 1nqeA1 SER 215 HB3 0.29 0.00 -0.10 -0.04 3.93 4.09 1nqeA1 GLY 216 H 0.24 0.69 0.53 -0.55 8.43 9.35 1nqeA1 GLY 216 HA2 0.32 0.25 0.93 -0.51 4.01 5.01 1nqeA1 GLY 216 HA3 0.36 -0.00 0.55 -0.51 4.01 4.41 1nqeA1 PHE 217 H -0.15 0.56 0.47 -0.55 8.34 8.67 1nqeA1 PHE 217 HA 0.11 0.29 0.96 -0.75 4.62 5.22 1nqeA1 PHE 217 HB2 0.10 0.05 0.09 -0.04 3.15 3.35 1nqeA1 PHE 217 HB3 0.11 -0.01 -0.04 -0.04 3.06 3.08 1nqeA1 PHE 217 HD2 0.13 0.00 -0.31 -0.04 7.28 7.06 1nqeA1 PHE 217 HE2 0.14 0.01 -0.24 -0.04 7.38 7.25 1nqeA1 PHE 217 HZ 0.13 0.05 -0.16 -0.04 7.32 7.30 1nqeA1 VAL 218 H 0.21 0.72 0.49 -0.55 8.24 9.11 1nqeA1 VAL 218 HA 0.12 0.26 0.94 -0.75 4.13 4.69 1nqeA1 VAL 218 HB 0.14 -0.07 0.19 -0.04 2.12 2.34 1nqeA1 VAL 218 HG13 0.23 0.01 0.04 -0.04 0.97 1.22 1nqeA1 VAL 218 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 1nqeA1 ARG 219 H 0.24 0.79 0.49 -0.55 8.46 9.43 1nqeA1 ARG 219 HA -0.03 0.23 1.17 -0.75 4.34 4.96 1nqeA1 ARG 219 HB2 0.28 -0.02 0.07 -0.04 1.90 2.20 1nqeA1 ARG 219 HB3 0.10 -0.01 -0.06 -0.04 1.80 1.80 1nqeA1 ARG 219 HG2 -0.07 0.08 0.06 -0.04 1.67 1.70 1nqeA1 ARG 219 HG3 0.18 -0.03 -0.15 -0.04 1.67 1.63 1nqeA1 ARG 219 HD2 0.24 -0.00 -0.12 -0.04 3.22 3.30 1nqeA1 ARG 219 HD3 0.22 -0.01 -0.14 -0.04 3.22 3.25 1nqeA1 GLY 220 H -0.36 0.72 0.46 -0.55 8.43 8.71 1nqeA1 GLY 220 HA2 -0.93 0.30 1.08 -0.51 4.01 3.95 1nqeA1 GLY 220 HA3 -1.45 -0.03 0.48 -0.51 4.01 2.50 1nqeA1 TYR 221 H -0.84 0.58 0.51 -0.55 8.29 7.99 1nqeA1 TYR 221 HA -0.22 0.19 0.79 -0.75 4.56 4.57 1nqeA1 TYR 221 HB2 0.07 0.11 0.29 -0.04 3.06 3.49 1nqeA1 TYR 221 HB3 -0.04 -0.04 0.20 -0.04 2.98 3.06 1nqeA1 TYR 221 HD2 -0.02 0.00 -0.24 -0.04 7.15 6.85 1nqeA1 TYR 221 HE2 0.18 -0.03 -0.15 -0.04 6.85 6.81 1nqeA1 GLY 222 H 0.14 0.63 0.52 -0.55 8.43 9.17 1nqeA1 GLY 222 HA2 -0.11 0.13 0.87 -0.51 4.01 4.38 1nqeA1 GLY 222 HA3 -0.07 0.01 0.56 -0.51 4.01 4.00 1nqeA1 TYR 223 H -0.41 0.49 0.48 -0.55 8.29 8.30 1nqeA1 TYR 223 HA -0.00 0.28 1.06 -0.75 4.56 5.14 1nqeA1 TYR 223 HB2 -0.06 0.03 0.05 -0.04 3.06 3.05 1nqeA1 TYR 223 HB3 -0.06 -0.04 0.05 -0.04 2.98 2.89 1nqeA1 TYR 223 HD2 -0.02 0.01 -0.20 -0.04 7.15 6.90 1nqeA1 TYR 223 HE2 0.02 -0.03 -0.14 -0.04 6.85 6.66 1nqeA1 ASP 224 H 0.10 0.63 0.43 -0.55 8.40 9.01 1nqeA1 ASP 224 HA 0.02 0.23 1.07 -0.75 4.63 5.20 1nqeA1 ASP 224 HB2 0.16 -0.03 0.06 -0.04 2.71 2.86 1nqeA1 ASP 224 HB3 0.06 -0.03 0.29 -0.04 2.70 2.98 1nqeA1 ASN 225 H -0.04 0.68 0.44 -0.55 8.53 9.06 1nqeA1 ASN 225 HA -0.18 0.39 1.29 -0.75 4.76 5.51 1nqeA1 ASN 225 HB2 0.12 -0.09 0.16 -0.04 2.88 3.04 1nqeA1 ASN 225 HB3 0.18 0.04 0.01 -0.04 2.79 2.97 1nqeA1 ASN 225 HD21 0.13 0.32 0.05 -0.04 7.03 7.49 1nqeA1 ASN 225 HD22 0.31 -0.11 0.01 -0.04 7.74 7.91 1nqeA1 ARG 226 H -0.20 0.67 0.45 -0.55 8.46 8.82 1nqeA1 ARG 226 HA -0.03 0.37 1.08 -0.75 4.34 5.00 1nqeA1 ARG 226 HB2 -0.07 -0.06 0.04 -0.04 1.90 1.77 1nqeA1 ARG 226 HB3 -0.07 -0.05 0.18 -0.04 1.80 1.83 1nqeA1 ARG 226 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.56 1nqeA1 ARG 226 HG3 -0.04 0.12 0.14 -0.04 1.67 1.85 1nqeA1 ARG 226 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1nqeA1 ARG 226 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1nqeA1 THR 227 H 0.03 0.44 0.40 -0.55 8.28 8.59 1nqeA1 THR 227 HA 0.15 0.45 1.15 -0.75 4.39 5.38 1nqeA1 THR 227 HB 0.08 0.08 0.10 -0.04 4.32 4.54 1nqeA1 THR 227 HG23 0.40 0.01 -0.14 -0.04 1.22 1.45 1nqeA1 ASN 228 H 0.03 0.49 0.24 -0.55 8.53 8.75 1nqeA1 ASN 228 HA -0.04 0.35 1.11 -0.75 4.76 5.42 1nqeA1 ASN 228 HB2 -0.00 0.01 0.16 -0.04 2.88 3.00 1nqeA1 ASN 228 HB3 -0.03 0.01 -0.09 -0.04 2.79 2.64 1nqeA1 ASN 228 HD21 -0.01 -0.10 -0.11 -0.04 7.03 6.77 1nqeA1 ASN 228 HD22 0.00 0.28 0.04 -0.04 7.74 8.03 1nqeA1 ASP 241 HA -0.08 -0.06 0.33 -0.75 4.63 4.06 1nqeA1 ASP 241 HB2 -0.01 0.01 0.08 -0.04 2.71 2.74 1nqeA1 ASP 241 HB3 -0.02 -0.01 -0.07 -0.04 2.70 2.55 1nqeA1 THR 242 H -0.27 0.06 0.25 -0.55 8.28 7.77 1nqeA1 THR 242 HA -0.16 0.37 1.01 -0.75 4.39 4.86 1nqeA1 THR 242 HB -0.98 0.02 0.08 -0.04 4.32 3.41 1nqeA1 THR 242 HG23 -0.20 0.01 -0.05 -0.04 1.22 0.94 1nqeA1 ARG 243 H -0.09 0.64 0.44 -0.55 8.46 8.90 1nqeA1 ARG 243 HA 0.01 0.38 1.12 -0.75 4.34 5.09 1nqeA1 ARG 243 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 1nqeA1 ARG 243 HB3 0.02 -0.10 0.16 -0.04 1.80 1.84 1nqeA1 ARG 243 HG2 0.04 -0.00 -0.20 -0.04 1.67 1.47 1nqeA1 ARG 243 HG3 0.04 0.03 -0.03 -0.04 1.67 1.66 1nqeA1 ARG 243 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 1nqeA1 ARG 243 HD3 0.03 0.01 -0.09 -0.04 3.22 3.13 1nqeA1 LYS 244 H 0.16 0.58 0.36 -0.55 8.42 8.96 1nqeA1 LYS 244 HA -0.06 0.33 1.16 -0.75 4.32 5.00 1nqeA1 LYS 244 HB2 0.07 0.01 0.04 -0.04 1.87 1.95 1nqeA1 LYS 244 HB3 0.10 -0.09 0.23 -0.04 1.79 1.99 1nqeA1 LYS 244 HG2 -0.26 -0.05 -0.00 -0.04 1.46 1.11 1nqeA1 LYS 244 HG3 -0.64 -0.02 -0.14 -0.04 1.46 0.62 1nqeA1 LYS 244 HD2 -0.25 0.21 0.07 -0.04 1.69 1.69 1nqeA1 LYS 244 HD3 -0.09 -0.01 0.06 -0.04 1.68 1.60 1nqeA1 LYS 244 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1nqeA1 LYS 244 HE3 -0.38 -0.03 -0.03 -0.04 2.99 2.50 1nqeA1 LEU 245 H -0.09 0.73 0.37 -0.55 8.37 8.82 1nqeA1 LEU 245 HA -0.01 0.24 1.21 -0.75 4.35 5.03 1nqeA1 LEU 245 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.60 1nqeA1 LEU 245 HB3 0.06 -0.04 0.15 -0.04 1.64 1.78 1nqeA1 LEU 245 HG 0.03 -0.04 -0.00 -0.04 1.64 1.59 1nqeA1 LEU 245 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.92 1nqeA1 LEU 245 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.59 1nqeA1 TYR 246 H 0.04 0.66 0.46 -0.55 8.29 8.90 1nqeA1 TYR 246 HA -0.08 0.28 1.10 -0.75 4.56 5.10 1nqeA1 TYR 246 HB2 -0.06 -0.08 0.28 -0.04 3.06 3.16 1nqeA1 TYR 246 HB3 -0.10 0.02 0.13 -0.04 2.98 2.99 1nqeA1 TYR 246 HD2 0.09 0.02 0.08 -0.04 7.15 7.31 1nqeA1 TYR 246 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.78 1nqeA1 SER 247 H -0.26 0.58 0.43 -0.55 8.46 8.66 1nqeA1 SER 247 HA -0.22 0.26 0.86 -0.75 4.49 4.63 1nqeA1 SER 247 HB2 -0.29 0.00 -0.02 -0.04 3.95 3.61 1nqeA1 SER 247 HB3 -1.13 -0.04 0.09 -0.04 3.93 2.80 1nqeA1 GLN 248 H -0.19 0.56 0.46 -0.55 8.47 8.75 1nqeA1 GLN 248 HA -0.25 0.26 1.12 -0.75 4.36 4.74 1nqeA1 GLN 248 HB2 -0.08 0.06 0.18 -0.04 2.15 2.27 1nqeA1 GLN 248 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 1nqeA1 GLN 248 HG2 0.04 0.00 0.16 -0.04 2.40 2.56 1nqeA1 GLN 248 HG3 0.11 0.00 -0.24 -0.04 2.39 2.22 1nqeA1 GLN 248 HE21 0.36 0.00 -0.04 -0.04 6.97 7.26 1nqeA1 GLN 248 HE22 0.41 -0.04 -0.02 -0.04 7.69 8.01 1nqeA1 SER 249 H -0.60 0.73 0.53 -0.55 8.46 8.57 1nqeA1 SER 249 HA -0.20 0.28 1.14 -0.75 4.49 4.96 1nqeA1 SER 249 HB2 -1.23 -0.04 0.07 -0.04 3.95 2.70 1nqeA1 SER 249 HB3 -0.26 0.04 0.01 -0.04 3.93 3.68 1nqeA1 TRP 250 H 0.16 0.73 0.49 -0.55 7.97 8.80 1nqeA1 TRP 250 HA -0.01 0.29 1.14 -0.75 4.62 5.29 1nqeA1 TRP 250 HB2 0.18 -0.05 0.23 -0.04 3.23 3.55 1nqeA1 TRP 250 HB3 0.08 0.02 0.11 -0.04 3.23 3.40 1nqeA1 TRP 250 HD1 0.19 -0.02 -0.14 -0.04 7.22 7.20 1nqeA1 TRP 250 HE1 0.06 -0.02 -0.04 -0.04 10.20 10.15 1nqeA1 TRP 250 HE3 0.03 0.09 0.05 -0.04 7.59 7.72 1nqeA1 TRP 250 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 1nqeA1 TRP 250 HZ3 0.01 -0.01 -0.05 -0.04 7.13 7.03 1nqeA1 TRP 250 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 1nqeA1 ASP 251 H 0.23 0.67 0.46 -0.55 8.40 9.22 1nqeA1 ASP 251 HA 0.24 0.30 1.15 -0.75 4.63 5.57 1nqeA1 ASP 251 HB2 0.33 -0.10 0.06 -0.04 2.71 2.96 1nqeA1 ASP 251 HB3 0.43 0.05 0.07 -0.04 2.70 3.21 1nqeA1 ALA 252 H 0.12 0.73 0.48 -0.55 8.40 9.18 1nqeA1 ALA 252 HA -0.27 0.26 0.96 -0.75 4.34 4.54 1nqeA1 ALA 252 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.47 1nqeA1 GLY 253 H -1.05 0.51 0.49 -0.55 8.43 7.83 1nqeA1 GLY 253 HA2 -0.11 0.11 0.60 -0.51 4.01 4.10 1nqeA1 GLY 253 HA3 -0.24 0.06 0.68 -0.51 4.01 4.01 1nqeA1 LEU 254 H 0.15 0.65 0.51 -0.55 8.37 9.14 1nqeA1 LEU 254 HA 0.29 0.27 1.13 -0.75 4.35 5.29 1nqeA1 LEU 254 HB2 0.15 -0.02 0.21 -0.04 1.64 1.94 1nqeA1 LEU 254 HB3 0.35 -0.02 0.02 -0.04 1.64 1.95 1nqeA1 LEU 254 HG 0.07 -0.02 -0.01 -0.04 1.64 1.65 1nqeA1 LEU 254 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.91 1nqeA1 LEU 254 HD23 0.23 0.01 0.15 -0.04 0.89 1.24 1nqeA1 ARG 255 H 0.41 0.60 0.40 -0.55 8.46 9.32 1nqeA1 ARG 255 HA 0.29 0.27 1.20 -0.75 4.34 5.34 1nqeA1 ARG 255 HB2 0.23 -0.09 0.02 -0.04 1.90 2.02 1nqeA1 ARG 255 HB3 0.18 0.10 0.03 -0.04 1.80 2.07 1nqeA1 ARG 255 HG2 0.27 0.06 -0.06 -0.04 1.67 1.90 1nqeA1 ARG 255 HG3 0.41 -0.10 -0.37 -0.04 1.67 1.57 1nqeA1 ARG 255 HD2 0.17 -0.04 -0.14 -0.04 3.22 3.17 1nqeA1 ARG 255 HD3 0.12 0.03 -0.11 -0.04 3.22 3.22 1nqeA1 TYR 256 H 0.13 0.70 0.41 -0.55 8.29 8.98 1nqeA1 TYR 256 HA -0.56 0.29 1.04 -0.75 4.56 4.58 1nqeA1 TYR 256 HB2 -1.34 -0.01 -0.00 -0.04 3.06 1.66 1nqeA1 TYR 256 HB3 -0.35 -0.08 0.17 -0.04 2.98 2.68 1nqeA1 TYR 256 HD2 -1.31 -0.02 -0.20 -0.04 7.15 5.58 1nqeA1 TYR 256 HE2 -0.23 -0.07 -0.04 -0.04 6.85 6.47 1nqeA1 ASN 257 H -0.58 0.70 0.24 -0.55 8.53 8.34 1nqeA1 ASN 257 HA -0.24 0.14 0.99 -0.75 4.76 4.90 1nqeA1 ASN 257 HB2 -0.07 -0.03 -0.02 -0.04 2.88 2.72 1nqeA1 ASN 257 HB3 -0.15 -0.01 0.20 -0.04 2.79 2.79 1nqeA1 ASN 257 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 1nqeA1 ASN 257 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 1nqeA1 GLY 258 H -0.44 0.62 0.19 -0.55 8.43 8.24 1nqeA1 GLY 258 HA2 -0.36 0.15 0.79 -0.51 4.01 4.08 1nqeA1 GLY 258 HA3 -0.26 -0.09 0.40 -0.51 4.01 3.55 1nqeA1 GLU 259 H -0.03 0.07 0.19 -0.55 8.60 8.28 1nqeA1 GLU 259 HA -0.04 0.15 0.45 -0.75 4.29 4.09 1nqeA1 GLU 259 HB2 0.00 -0.08 0.18 -0.04 2.09 2.15 1nqeA1 GLU 259 HB3 -0.01 0.05 0.03 -0.04 1.99 2.01 1nqeA1 GLU 259 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 1nqeA1 GLU 259 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 1nqeA1 LEU 260 H 0.00 -0.13 0.01 -0.55 8.37 7.71 1nqeA1 LEU 260 HA -0.03 0.27 1.02 -0.75 4.35 4.86 1nqeA1 LEU 260 HB2 0.00 -0.11 0.12 -0.04 1.64 1.62 1nqeA1 LEU 260 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 1nqeA1 LEU 260 HG -0.02 0.23 0.14 -0.04 1.64 1.95 1nqeA1 LEU 260 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1nqeA1 LEU 260 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1nqeA1 ILE 261 H 0.04 -0.12 0.10 -0.55 8.25 7.72 1nqeA1 ILE 261 HA -0.05 0.32 0.95 -0.75 4.18 4.64 1nqeA1 ILE 261 HB 0.18 -0.12 0.14 -0.04 1.89 2.06 1nqeA1 ILE 261 HG12 -0.02 0.10 -0.01 -0.04 1.49 1.52 1nqeA1 ILE 261 HG13 0.01 -0.12 -0.06 -0.04 1.21 1.00 1nqeA1 ILE 261 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 1nqeA1 ILE 261 HD13 0.01 0.00 -0.00 -0.04 0.88 0.84 1nqeA1 LYS 262 H -0.17 0.75 0.50 -0.55 8.42 8.95 1nqeA1 LYS 262 HA -0.03 0.23 0.99 -0.75 4.32 4.76 1nqeA1 LYS 262 HB2 -0.52 -0.01 0.12 -0.04 1.87 1.42 1nqeA1 LYS 262 HB3 -0.04 0.02 0.09 -0.04 1.79 1.81 1nqeA1 LYS 262 HG2 0.00 -0.05 0.00 -0.04 1.46 1.38 1nqeA1 LYS 262 HG3 -0.10 0.02 -0.09 -0.04 1.46 1.25 1nqeA1 LYS 262 HD2 -0.11 0.03 -0.41 -0.04 1.69 1.16 1nqeA1 LYS 262 HD3 -0.19 -0.03 -0.15 -0.04 1.68 1.28 1nqeA1 LYS 262 HE2 0.00 -0.07 -0.09 -0.04 2.99 2.79 1nqeA1 LYS 262 HE3 -0.04 0.08 -0.15 -0.04 2.99 2.84 1nqeA1 SER 263 H 0.16 0.67 0.50 -0.55 8.46 9.25 1nqeA1 SER 263 HA 0.22 0.33 1.15 -0.75 4.49 5.43 1nqeA1 SER 263 HB2 0.14 -0.05 -0.12 -0.04 3.95 3.87 1nqeA1 SER 263 HB3 0.22 -0.11 0.02 -0.04 3.93 4.01 1nqeA1 GLN 264 H 0.39 0.66 0.47 -0.55 8.47 9.44 1nqeA1 GLN 264 HA 0.34 0.22 0.94 -0.75 4.36 5.11 1nqeA1 GLN 264 HB2 0.23 0.01 0.07 -0.04 2.15 2.42 1nqeA1 GLN 264 HB3 0.23 0.03 -0.16 -0.04 2.02 2.08 1nqeA1 GLN 264 HG2 0.12 0.02 0.00 -0.04 2.40 2.51 1nqeA1 GLN 264 HG3 0.19 -0.05 -0.06 -0.04 2.39 2.43 1nqeA1 GLN 264 HE21 -0.11 0.03 -0.11 -0.04 6.97 6.74 1nqeA1 GLN 264 HE22 -0.02 -0.04 -0.13 -0.04 7.69 7.46 1nqeA1 LEU 265 H 0.31 0.73 0.46 -0.55 8.37 9.34 1nqeA1 LEU 265 HA 0.36 0.30 1.21 -0.75 4.35 5.46 1nqeA1 LEU 265 HB2 0.19 -0.04 0.09 -0.04 1.64 1.84 1nqeA1 LEU 265 HB3 0.14 -0.10 0.28 -0.04 1.64 1.92 1nqeA1 LEU 265 HG -0.10 -0.00 0.10 -0.04 1.64 1.60 1nqeA1 LEU 265 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 1nqeA1 LEU 265 HD23 0.09 0.03 -0.04 -0.04 0.89 0.93 1nqeA1 ILE 266 H 0.24 0.72 0.44 -0.55 8.25 9.09 1nqeA1 ILE 266 HA 0.19 0.16 1.12 -0.75 4.18 4.90 1nqeA1 ILE 266 HB 0.23 0.01 0.09 -0.04 1.89 2.18 1nqeA1 ILE 266 HG12 0.34 0.05 -0.36 -0.04 1.49 1.48 1nqeA1 ILE 266 HG13 0.24 -0.02 -0.28 -0.04 1.21 1.11 1nqeA1 ILE 266 HG23 0.25 0.00 -0.21 -0.04 0.93 0.94 1nqeA1 ILE 266 HD13 0.27 0.01 -0.13 -0.04 0.88 0.99 1nqeA1 THR 267 H 0.13 0.74 0.56 -0.55 8.28 9.17 1nqeA1 THR 267 HA 0.19 0.31 1.16 -0.75 4.39 5.30 1nqeA1 THR 267 HB 0.08 0.11 0.29 -0.04 4.32 4.76 1nqeA1 THR 267 HG23 0.14 -0.02 -0.07 -0.04 1.22 1.24 1nqeA1 SER 268 H 0.23 0.62 0.50 -0.55 8.46 9.25 1nqeA1 SER 268 HA 0.22 0.27 1.03 -0.75 4.49 5.25 1nqeA1 SER 268 HB2 0.18 0.02 -0.17 -0.04 3.95 3.93 1nqeA1 SER 268 HB3 0.15 -0.06 0.03 -0.04 3.93 4.00 1nqeA1 TYR 269 H 0.25 0.71 0.47 -0.55 8.29 9.17 1nqeA1 TYR 269 HA -0.05 0.36 1.10 -0.75 4.56 5.21 1nqeA1 TYR 269 HB2 0.10 0.00 0.05 -0.04 3.06 3.18 1nqeA1 TYR 269 HB3 0.16 -0.02 0.22 -0.04 2.98 3.30 1nqeA1 TYR 269 HD2 -0.18 0.01 0.01 -0.04 7.15 6.95 1nqeA1 TYR 269 HE2 -0.12 -0.02 -0.05 -0.04 6.85 6.62 1nqeA1 SER 270 H -0.39 0.55 0.45 -0.55 8.46 8.53 1nqeA1 SER 270 HA -0.33 0.31 1.21 -0.75 4.49 4.92 1nqeA1 SER 270 HB2 -0.13 0.00 0.14 -0.04 3.95 3.92 1nqeA1 SER 270 HB3 -0.14 -0.06 0.06 -0.04 3.93 3.76 1nqeA1 HIS 271 H -0.24 0.60 0.40 -0.55 8.41 8.62 1nqeA1 HIS 271 HA -0.23 0.31 1.07 -0.75 4.63 5.02 1nqeA1 HIS 271 HB2 -0.28 -0.01 0.01 -0.04 3.26 2.94 1nqeA1 HIS 271 HB3 -0.11 -0.04 0.18 -0.04 3.20 3.18 1nqeA1 HIS 271 HD2 -0.04 0.15 0.02 -0.04 6.97 7.06 1nqeA1 HIS 271 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 1nqeA1 SER 272 H 0.02 0.53 0.38 -0.55 8.46 8.84 1nqeA1 SER 272 HA -0.19 0.30 1.12 -0.75 4.49 4.97 1nqeA1 SER 272 HB2 -0.06 0.07 0.09 -0.04 3.95 4.02 1nqeA1 SER 272 HB3 -0.08 -0.10 0.02 -0.04 3.93 3.73 1nqeA1 LYS 273 H -0.06 0.60 0.39 -0.55 8.42 8.80 1nqeA1 LYS 273 HA -0.10 0.26 1.11 -0.75 4.32 4.84 1nqeA1 LYS 273 HB2 0.21 -0.05 0.22 -0.04 1.87 2.21 1nqeA1 LYS 273 HB3 -0.09 0.03 0.03 -0.04 1.79 1.72 1nqeA1 LYS 273 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1nqeA1 LYS 273 HG3 -0.33 -0.07 -0.26 -0.04 1.46 0.77 1nqeA1 LYS 273 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 1nqeA1 LYS 273 HD3 0.21 0.02 -0.02 -0.04 1.68 1.84 1nqeA1 LYS 273 HE2 0.11 0.01 -0.05 -0.04 2.99 3.02 1nqeA1 LYS 273 HE3 0.19 -0.01 -0.06 -0.04 2.99 3.07 1nqeA1 ASP 274 H -0.14 0.72 0.37 -0.55 8.40 8.80 1nqeA1 ASP 274 HA 0.01 0.23 1.17 -0.75 4.63 5.29 1nqeA1 ASP 274 HB2 -0.02 -0.04 0.01 -0.04 2.71 2.61 1nqeA1 ASP 274 HB3 -0.04 -0.11 0.27 -0.04 2.70 2.78 1nqeA1 TYR 275 H 0.23 0.89 0.45 -0.55 8.29 9.30 1nqeA1 TYR 275 HA 0.06 0.27 1.04 -0.75 4.56 5.18 1nqeA1 TYR 275 HB2 0.12 -0.06 0.28 -0.04 3.06 3.37 1nqeA1 TYR 275 HB3 0.15 0.05 0.01 -0.04 2.98 3.15 1nqeA1 TYR 275 HD2 0.01 0.11 -0.03 -0.04 7.15 7.20 1nqeA1 TYR 275 HE2 0.14 -0.01 -0.06 -0.04 6.85 6.88 1nqeA1 ASN 276 H 0.15 0.55 0.36 -0.55 8.53 9.05 1nqeA1 ASN 276 HA 0.13 0.35 1.13 -0.75 4.76 5.62 1nqeA1 ASN 276 HB2 0.08 -0.05 0.11 -0.04 2.88 2.98 1nqeA1 ASN 276 HB3 0.07 -0.02 0.02 -0.04 2.79 2.83 1nqeA1 ASN 276 HD21 0.03 -0.04 -0.16 -0.04 7.03 6.82 1nqeA1 ASN 276 HD22 0.04 -0.00 -0.18 -0.04 7.74 7.56 1nqeA1 TYR 277 H -0.04 0.53 0.25 -0.55 8.29 8.48 1nqeA1 TYR 277 HA 0.04 0.11 0.80 -0.75 4.56 4.76 1nqeA1 TYR 277 HB2 0.04 0.02 1.18 -0.04 3.06 4.26 1nqeA1 TYR 277 HB3 0.06 0.20 -1.08 -0.04 2.98 2.11 1nqeA1 TYR 277 HD2 0.05 -0.04 -0.25 -0.04 7.15 6.86 1nqeA1 TYR 277 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.69 1nqeA1 ALA 288 HA 0.12 0.01 0.52 -0.75 4.34 4.23 1nqeA1 ALA 288 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 1nqeA1 THR 289 H 0.09 0.43 0.31 -0.55 8.28 8.56 1nqeA1 THR 289 HA -0.06 0.25 1.00 -0.75 4.39 4.82 1nqeA1 THR 289 HB -0.19 -0.02 0.07 -0.04 4.32 4.14 1nqeA1 THR 289 HG23 -0.13 0.01 -0.06 -0.04 1.22 1.00 1nqeA1 LEU 290 H -0.12 0.32 0.15 -0.55 8.37 8.18 1nqeA1 LEU 290 HA -0.25 0.27 0.93 -0.75 4.35 4.54 1nqeA1 LEU 290 HB2 -0.28 0.04 -0.10 -0.04 1.64 1.27 1nqeA1 LEU 290 HB3 -0.13 0.03 0.06 -0.04 1.64 1.56 1nqeA1 LEU 290 HG -0.19 -0.07 -0.39 -0.04 1.64 0.95 1nqeA1 LEU 290 HD13 -0.90 -0.00 -0.12 -0.04 0.93 -0.13 1nqeA1 LEU 290 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.67 1nqeA1 ASP 291 H -0.15 0.60 0.31 -0.55 8.40 8.62 1nqeA1 ASP 291 HA -0.07 0.12 1.01 -0.75 4.63 4.94 1nqeA1 ASP 291 HB2 -0.05 0.01 0.24 -0.04 2.71 2.86 1nqeA1 ASP 291 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 1nqeA1 GLU 292 H -0.02 0.22 0.18 -0.55 8.60 8.43 1nqeA1 GLU 292 HA -0.01 0.45 1.19 -0.75 4.29 5.16 1nqeA1 GLU 292 HB2 -0.03 -0.00 -0.07 -0.04 2.09 1.95 1nqeA1 GLU 292 HB3 0.01 -0.06 0.14 -0.04 1.99 2.04 1nqeA1 GLU 292 HG2 0.13 -0.02 -0.24 -0.04 2.34 2.16 1nqeA1 GLU 292 HG3 0.24 0.12 0.03 -0.04 2.34 2.68 1nqeA1 MET 293 H 0.05 0.45 0.36 -0.55 8.47 8.79 1nqeA1 MET 293 HA 0.04 0.41 1.16 -0.75 4.52 5.38 1nqeA1 MET 293 HB2 0.02 -0.04 -0.10 -0.04 2.15 1.98 1nqeA1 MET 293 HB3 0.00 -0.09 0.03 -0.04 2.03 1.93 1nqeA1 MET 293 HG2 -0.02 0.00 -0.41 -0.04 2.63 2.17 1nqeA1 MET 293 HG3 0.02 0.09 -0.04 -0.04 2.56 2.59 1nqeA1 MET 293 HE3 0.02 0.04 -0.26 -0.04 2.10 1.86 1nqeA1 LYS 294 H 0.03 0.64 0.44 -0.55 8.42 8.98 1nqeA1 LYS 294 HA -0.15 0.32 1.19 -0.75 4.32 4.93 1nqeA1 LYS 294 HB2 0.07 -0.01 0.22 -0.04 1.87 2.10 1nqeA1 LYS 294 HB3 -0.17 0.01 0.10 -0.04 1.79 1.69 1nqeA1 LYS 294 HG2 -0.16 0.01 0.10 -0.04 1.46 1.36 1nqeA1 LYS 294 HG3 -0.12 -0.03 -0.18 -0.04 1.46 1.09 1nqeA1 LYS 294 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 1nqeA1 LYS 294 HD3 0.13 -0.00 -0.01 -0.04 1.68 1.76 1nqeA1 LYS 294 HE2 -0.46 -0.01 -0.03 -0.04 2.99 2.45 1nqeA1 LYS 294 HE3 -0.63 -0.01 -0.06 -0.04 2.99 2.25 1nqeA1 GLN 295 H -0.36 0.63 0.45 -0.55 8.47 8.65 1nqeA1 GLN 295 HA -0.08 0.29 1.25 -0.75 4.36 5.07 1nqeA1 GLN 295 HB2 -0.08 -0.05 -0.04 -0.04 2.15 1.95 1nqeA1 GLN 295 HB3 -0.12 -0.10 0.16 -0.04 2.02 1.92 1nqeA1 GLN 295 HG2 -0.04 0.01 -0.27 -0.04 2.40 2.07 1nqeA1 GLN 295 HG3 -0.05 0.05 0.00 -0.04 2.39 2.35 1nqeA1 GLN 295 HE21 -0.01 0.40 -0.16 -0.04 6.97 7.16 1nqeA1 GLN 295 HE22 -0.01 -0.08 -0.16 -0.04 7.69 7.40 1nqeA1 TYR 296 H 0.07 0.80 0.49 -0.55 8.29 9.10 1nqeA1 TYR 296 HA 0.18 0.30 1.25 -0.75 4.56 5.54 1nqeA1 TYR 296 HB2 -0.02 -0.09 0.23 -0.04 3.06 3.14 1nqeA1 TYR 296 HB3 0.31 0.03 0.12 -0.04 2.98 3.40 1nqeA1 TYR 296 HD2 0.12 0.08 -0.01 -0.04 7.15 7.30 1nqeA1 TYR 296 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.75 1nqeA1 THR 297 H 0.24 0.79 0.49 -0.55 8.28 9.25 1nqeA1 THR 297 HA 0.13 0.35 1.24 -0.75 4.39 5.36 1nqeA1 THR 297 HB 0.16 -0.09 0.10 -0.04 4.32 4.45 1nqeA1 THR 297 HG23 0.15 0.01 -0.11 -0.04 1.22 1.23 1nqeA1 VAL 298 H 0.48 0.68 0.43 -0.55 8.24 9.29 1nqeA1 VAL 298 HA 0.27 0.33 1.16 -0.75 4.13 5.14 1nqeA1 VAL 298 HB 0.39 -0.06 0.18 -0.04 2.12 2.59 1nqeA1 VAL 298 HG13 0.13 -0.00 -0.04 -0.04 0.97 1.01 1nqeA1 VAL 298 HG23 0.30 -0.02 -0.10 -0.04 0.95 1.10 1nqeA1 GLN 299 H 0.24 0.63 0.46 -0.55 8.47 9.25 1nqeA1 GLN 299 HA 0.29 0.27 1.25 -0.75 4.36 5.41 1nqeA1 GLN 299 HB2 0.23 -0.06 0.02 -0.04 2.15 2.30 1nqeA1 GLN 299 HB3 0.24 0.08 0.07 -0.04 2.02 2.37 1nqeA1 GLN 299 HG2 0.23 0.01 -0.16 -0.04 2.40 2.44 1nqeA1 GLN 299 HG3 0.22 -0.06 -0.31 -0.04 2.39 2.20 1nqeA1 GLN 299 HE21 0.16 0.08 -0.07 -0.04 6.97 7.09 1nqeA1 GLN 299 HE22 0.15 -0.04 -0.10 -0.04 7.69 7.66 1nqeA1 TRP 300 H 0.35 0.68 0.49 -0.55 7.97 8.94 1nqeA1 TRP 300 HA 0.14 0.31 1.22 -0.75 4.62 5.53 1nqeA1 TRP 300 HB2 0.09 -0.03 0.07 -0.04 3.23 3.31 1nqeA1 TRP 300 HB3 0.08 -0.05 0.24 -0.04 3.23 3.47 1nqeA1 TRP 300 HD1 0.14 0.32 0.16 -0.04 7.22 7.80 1nqeA1 TRP 300 HE1 0.12 -0.05 -0.05 -0.04 10.20 10.18 1nqeA1 TRP 300 HE3 0.03 -0.01 0.01 -0.04 7.59 7.58 1nqeA1 TRP 300 HZ2 0.05 -0.02 -0.04 -0.04 7.44 7.39 1nqeA1 TRP 300 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 1nqeA1 TRP 300 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.12 1nqeA1 ALA 301 H 0.22 0.62 0.47 -0.55 8.40 9.17 1nqeA1 ALA 301 HA -0.16 0.23 1.19 -0.75 4.34 4.85 1nqeA1 ALA 301 HB3 0.24 0.01 -0.02 -0.04 1.41 1.60 1nqeA1 ASN 302 H -0.20 0.68 0.52 -0.55 8.53 8.99 1nqeA1 ASN 302 HA -0.13 0.27 1.24 -0.75 4.76 5.39 1nqeA1 ASN 302 HB2 -0.32 -0.03 0.11 -0.04 2.88 2.60 1nqeA1 ASN 302 HB3 -0.21 0.00 0.10 -0.04 2.79 2.64 1nqeA1 ASN 302 HD21 -1.42 -0.02 -0.08 -0.04 7.03 5.46 1nqeA1 ASN 302 HD22 -0.90 0.02 -0.04 -0.04 7.74 6.78 1nqeA1 ASN 303 H -0.41 0.65 0.47 -0.55 8.53 8.70 1nqeA1 ASN 303 HA -0.23 0.25 1.05 -0.75 4.76 5.07 1nqeA1 ASN 303 HB2 -0.72 0.05 -0.28 -0.04 2.88 1.89 1nqeA1 ASN 303 HB3 -1.18 -0.06 -0.01 -0.04 2.79 1.50 1nqeA1 ASN 303 HD21 -0.00 -0.06 -0.26 -0.04 7.03 6.67 1nqeA1 ASN 303 HD22 0.02 0.02 -0.14 -0.04 7.74 7.61 1nqeA1 VAL 304 H -0.13 0.73 0.47 -0.55 8.24 8.77 1nqeA1 VAL 304 HA -0.11 0.35 1.25 -0.75 4.13 4.87 1nqeA1 VAL 304 HB -0.05 0.04 -0.03 -0.04 2.12 2.03 1nqeA1 VAL 304 HG13 -0.08 -0.03 -0.15 -0.04 0.97 0.66 1nqeA1 VAL 304 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 1nqeA1 ILE 305 H -0.06 0.55 0.32 -0.55 8.25 8.51 1nqeA1 ILE 305 HA -0.03 0.20 0.81 -0.75 4.18 4.41 1nqeA1 ILE 305 HB -0.03 -0.07 0.32 -0.04 1.89 2.07 1nqeA1 ILE 305 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 1nqeA1 ILE 305 HG13 -0.05 -0.00 0.04 -0.04 1.21 1.16 1nqeA1 ILE 305 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1nqeA1 ILE 305 HD13 -0.02 0.03 0.06 -0.04 0.88 0.91 1nqeA1 VAL 306 H -0.01 0.61 0.07 -0.55 8.24 8.35 1nqeA1 VAL 306 HA -0.03 0.09 0.88 -0.75 4.13 4.31 1nqeA1 VAL 306 HB -0.01 -0.00 -0.01 -0.04 2.12 2.06 1nqeA1 VAL 306 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 1nqeA1 VAL 306 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.71 1nqeA1 GLY 307 H -0.06 0.13 0.08 -0.55 8.43 8.03 1nqeA1 GLY 307 HA2 -0.15 0.02 0.34 -0.51 4.01 3.70 1nqeA1 GLY 307 HA3 -0.07 0.02 0.36 -0.51 4.01 3.81 1nqeA1 HIS 308 H 0.01 0.13 0.19 -0.55 8.41 8.19 1nqeA1 HIS 308 HA 0.02 0.18 0.95 -0.75 4.63 5.03 1nqeA1 HIS 308 HB2 0.05 0.13 0.36 -0.04 3.26 3.75 1nqeA1 HIS 308 HB3 0.04 -0.01 0.24 -0.04 3.20 3.43 1nqeA1 HIS 308 HD2 0.04 -0.00 0.07 -0.04 6.97 7.04 1nqeA1 HIS 308 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1nqeA1 GLY 309 H 0.05 0.37 -0.15 -0.55 8.43 8.15 1nqeA1 GLY 309 HA2 0.07 -0.04 0.35 -0.51 4.01 3.88 1nqeA1 GLY 309 HA3 0.07 0.20 0.36 -0.51 4.01 4.12 1nqeA1 SER 310 H 0.03 0.64 0.49 -0.55 8.46 9.08 1nqeA1 SER 310 HA -0.01 0.19 0.96 -0.75 4.49 4.87 1nqeA1 SER 310 HB2 -0.03 0.03 -0.03 -0.04 3.95 3.88 1nqeA1 SER 310 HB3 0.00 0.03 -0.31 -0.04 3.93 3.61 1nqeA1 ILE 311 H -0.04 0.58 0.45 -0.55 8.25 8.69 1nqeA1 ILE 311 HA -0.00 0.26 0.78 -0.75 4.18 4.47 1nqeA1 ILE 311 HB -0.01 0.02 0.10 -0.04 1.89 1.95 1nqeA1 ILE 311 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.42 1nqeA1 ILE 311 HG13 -0.01 0.19 0.30 -0.04 1.21 1.66 1nqeA1 ILE 311 HG23 -0.04 -0.01 0.05 -0.04 0.93 0.88 1nqeA1 ILE 311 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.81 1nqeA1 GLY 312 H -0.01 0.61 0.43 -0.55 8.43 8.91 1nqeA1 GLY 312 HA2 -0.10 0.18 1.04 -0.51 4.01 4.63 1nqeA1 GLY 312 HA3 0.01 0.05 0.45 -0.51 4.01 4.01 1nqeA1 ALA 313 H -0.15 0.59 0.51 -0.55 8.40 8.80 1nqeA1 ALA 313 HA -0.36 0.25 0.84 -0.75 4.34 4.32 1nqeA1 ALA 313 HB3 -0.22 -0.02 0.14 -0.04 1.41 1.27 1nqeA1 GLY 314 H -0.94 0.54 0.50 -0.55 8.43 7.98 1nqeA1 GLY 314 HA2 -0.30 0.12 0.90 -0.51 4.01 4.23 1nqeA1 GLY 314 HA3 -0.28 0.04 0.49 -0.51 4.01 3.74 1nqeA1 VAL 315 H 0.10 0.67 0.54 -0.55 8.24 9.00 1nqeA1 VAL 315 HA 0.13 0.35 1.20 -0.75 4.13 5.05 1nqeA1 VAL 315 HB 0.23 -0.07 0.17 -0.04 2.12 2.41 1nqeA1 VAL 315 HG13 0.17 0.01 0.02 -0.04 0.97 1.13 1nqeA1 VAL 315 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 1nqeA1 ASP 316 H 0.23 0.51 0.38 -0.55 8.40 8.97 1nqeA1 ASP 316 HA 0.26 0.15 0.97 -0.75 4.63 5.26 1nqeA1 ASP 316 HB2 0.27 0.03 -0.20 -0.04 2.71 2.77 1nqeA1 ASP 316 HB3 0.21 -0.08 0.16 -0.04 2.70 2.95 1nqeA1 TRP 317 H 0.39 0.83 0.53 -0.55 7.97 9.17 1nqeA1 TRP 317 HA 0.10 0.30 1.32 -0.75 4.62 5.58 1nqeA1 TRP 317 HB2 0.09 -0.04 0.11 -0.04 3.23 3.35 1nqeA1 TRP 317 HB3 0.10 0.01 0.26 -0.04 3.23 3.56 1nqeA1 TRP 317 HD1 0.05 -0.01 0.02 -0.04 7.22 7.24 1nqeA1 TRP 317 HE1 0.03 -0.03 -0.04 -0.04 10.20 10.12 1nqeA1 TRP 317 HE3 0.10 -0.11 -0.07 -0.04 7.59 7.48 1nqeA1 TRP 317 HZ2 -0.01 -0.01 -0.06 -0.04 7.44 7.32 1nqeA1 TRP 317 HZ3 0.11 -0.03 -0.16 -0.04 7.13 7.01 1nqeA1 TRP 317 HH2 -0.07 -0.01 -0.04 -0.04 7.19 7.02 1nqeA1 GLN 318 H -0.60 0.66 0.51 -0.55 8.47 8.50 1nqeA1 GLN 318 HA -0.49 0.38 1.25 -0.75 4.36 4.74 1nqeA1 GLN 318 HB2 -0.09 -0.00 -0.12 -0.04 2.15 1.89 1nqeA1 GLN 318 HB3 -0.17 -0.08 0.10 -0.04 2.02 1.83 1nqeA1 GLN 318 HG2 -0.18 -0.01 -0.29 -0.04 2.40 1.88 1nqeA1 GLN 318 HG3 -0.11 0.06 0.01 -0.04 2.39 2.31 1nqeA1 GLN 318 HE21 -0.02 -0.01 -0.11 -0.04 6.97 6.79 1nqeA1 GLN 318 HE22 -0.06 -0.04 -0.16 -0.04 7.69 7.40 1nqeA1 LYS 319 H -0.51 0.68 0.49 -0.55 8.42 8.53 1nqeA1 LYS 319 HA -0.27 0.34 1.16 -0.75 4.32 4.80 1nqeA1 LYS 319 HB2 -0.31 -0.00 0.04 -0.04 1.87 1.56 1nqeA1 LYS 319 HB3 -0.29 -0.04 0.18 -0.04 1.79 1.60 1nqeA1 LYS 319 HG2 0.22 -0.04 -0.29 -0.04 1.46 1.31 1nqeA1 LYS 319 HG3 0.05 0.05 -0.06 -0.04 1.46 1.45 1nqeA1 LYS 319 HD2 0.22 -0.00 -0.03 -0.04 1.69 1.83 1nqeA1 LYS 319 HD3 -0.26 -0.03 -0.03 -0.04 1.68 1.31 1nqeA1 LYS 319 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1nqeA1 LYS 319 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1nqeA1 GLN 320 H -0.02 0.68 0.41 -0.55 8.47 8.99 1nqeA1 GLN 320 HA 0.05 0.32 1.15 -0.75 4.36 5.12 1nqeA1 GLN 320 HB2 0.01 -0.04 0.19 -0.04 2.15 2.27 1nqeA1 GLN 320 HB3 0.03 0.00 -0.00 -0.04 2.02 2.00 1nqeA1 GLN 320 HG2 -0.02 0.01 0.01 -0.04 2.40 2.37 1nqeA1 GLN 320 HG3 -0.04 -0.05 -0.27 -0.04 2.39 1.99 1nqeA1 GLN 320 HE21 -0.01 0.02 -0.10 -0.04 6.97 6.83 1nqeA1 GLN 320 HE22 -0.02 -0.01 -0.11 -0.04 7.69 7.51 1nqeA1 THR 321 H 0.11 0.60 0.39 -0.55 8.28 8.83 1nqeA1 THR 321 HA 0.09 0.45 1.24 -0.75 4.39 5.42 1nqeA1 THR 321 HB 0.08 0.09 0.08 -0.04 4.32 4.53 1nqeA1 THR 321 HG23 0.15 -0.02 -0.09 -0.04 1.22 1.22 1nqeA1 THR 322 H 0.09 0.45 0.36 -0.55 8.28 8.64 1nqeA1 THR 322 HA 0.05 0.34 1.22 -0.75 4.39 5.25 1nqeA1 THR 322 HB 0.07 0.13 0.18 -0.04 4.32 4.66 1nqeA1 THR 322 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1nqeA1 THR 323 H 0.02 0.34 0.34 -0.55 8.28 8.43 1nqeA1 THR 323 HA 0.00 0.12 0.79 -0.75 4.39 4.54 1nqeA1 THR 323 HB -0.00 -0.09 0.21 -0.04 4.32 4.40 1nqeA1 THR 323 HG23 -0.01 0.09 -0.05 -0.04 1.22 1.21 1nqeA1 PRO 324 HA -0.01 0.10 0.06 -0.51 4.44 4.08 1nqeA1 PRO 324 HB2 -0.02 0.00 0.09 -0.04 2.28 2.31 1nqeA1 PRO 324 HB3 -0.03 0.17 0.22 -0.04 2.02 2.34 1nqeA1 PRO 324 HG2 -0.03 0.04 0.14 -0.04 2.03 2.14 1nqeA1 PRO 324 HG3 -0.06 -0.11 0.20 -0.04 2.03 2.02 1nqeA1 PRO 324 HD2 -0.02 0.09 0.26 -0.04 3.68 3.97 1nqeA1 PRO 324 HD3 -0.03 0.14 0.29 -0.04 3.65 4.01 1nqeA1 GLY 325 H 0.01 0.48 0.16 -0.55 8.43 8.54 1nqeA1 GLY 325 HA2 -0.03 0.02 0.38 -0.51 4.01 3.87 1nqeA1 GLY 325 HA3 -0.05 0.03 0.59 -0.51 4.01 4.07 1nqeA1 THR 326 H -0.00 0.54 -0.36 -0.55 8.28 7.91 1nqeA1 THR 326 HA -0.06 0.15 0.88 -0.75 4.39 4.61 1nqeA1 THR 326 HB 0.03 0.13 0.20 -0.04 4.32 4.64 1nqeA1 THR 326 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.15 1nqeA1 GLY 327 H -0.05 0.14 0.20 -0.55 8.43 8.18 1nqeA1 GLY 327 HA2 0.05 0.00 0.27 -0.51 4.01 3.83 1nqeA1 GLY 327 HA3 0.06 0.06 0.33 -0.51 4.01 3.94 1nqeA1 TYR 328 H -0.16 0.23 -0.28 -0.55 8.29 7.53 1nqeA1 TYR 328 HA 0.04 0.10 0.18 -0.75 4.56 4.12 1nqeA1 TYR 328 HB2 0.05 0.07 -0.20 -0.04 3.06 2.93 1nqeA1 TYR 328 HB3 0.06 -0.06 0.25 -0.04 2.98 3.19 1nqeA1 TYR 328 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.06 1nqeA1 TYR 328 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 1nqeA1 VAL 329 H 0.09 0.38 -0.55 -0.55 8.24 7.61 1nqeA1 VAL 329 HA 0.15 0.12 0.74 -0.75 4.13 4.39 1nqeA1 VAL 329 HB 0.16 0.17 -0.04 -0.04 2.12 2.37 1nqeA1 VAL 329 HG13 0.28 0.04 -0.11 -0.04 0.97 1.14 1nqeA1 VAL 329 HG23 0.13 0.01 -0.41 -0.04 0.95 0.64 1nqeA1 GLU 330 H 0.13 0.21 0.11 -0.55 8.60 8.50 1nqeA1 GLU 330 HA 0.04 0.06 0.40 -0.75 4.29 4.03 1nqeA1 GLU 330 HB2 0.02 0.01 0.02 -0.04 2.09 2.09 1nqeA1 GLU 330 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1nqeA1 GLU 330 HG2 0.05 0.05 0.08 -0.04 2.34 2.48 1nqeA1 GLU 330 HG3 0.10 0.03 0.21 -0.04 2.34 2.65 1nqeA1 ASP 331 H 0.07 0.09 0.04 -0.55 8.40 8.05 1nqeA1 ASP 331 HA -0.09 0.08 0.64 -0.75 4.63 4.51 1nqeA1 ASP 331 HB2 -0.44 -0.01 0.01 -0.04 2.71 2.23 1nqeA1 ASP 331 HB3 -0.44 0.15 0.05 -0.04 2.70 2.42 1nqeA1 GLY 332 H -0.15 0.09 0.16 -0.55 8.43 7.98 1nqeA1 GLY 332 HA2 -0.01 0.09 0.26 -0.51 4.01 3.85 1nqeA1 GLY 332 HA3 -0.08 0.08 0.31 -0.51 4.01 3.81 1nqeA1 TYR 333 H 0.12 0.09 0.19 -0.55 8.29 8.14 1nqeA1 TYR 333 HA -0.07 0.25 1.05 -0.75 4.56 5.03 1nqeA1 TYR 333 HB2 0.00 -0.04 0.02 -0.04 3.06 3.00 1nqeA1 TYR 333 HB3 -0.03 0.01 -0.03 -0.04 2.98 2.88 1nqeA1 TYR 333 HD2 -0.18 0.03 -0.11 -0.04 7.15 6.84 1nqeA1 TYR 333 HE2 -0.42 -0.02 -0.06 -0.04 6.85 6.31 1nqeA1 ASP 334 H 0.12 0.24 0.14 -0.55 8.40 8.35 1nqeA1 ASP 334 HA 0.07 0.24 0.98 -0.75 4.63 5.18 1nqeA1 ASP 334 HB2 0.02 0.01 -0.01 -0.04 2.71 2.70 1nqeA1 ASP 334 HB3 0.04 -0.01 0.21 -0.04 2.70 2.91 1nqeA1 GLN 335 H 0.06 0.74 0.35 -0.55 8.47 9.08 1nqeA1 GLN 335 HA 0.06 0.15 1.02 -0.75 4.36 4.82 1nqeA1 GLN 335 HB2 0.02 -0.05 0.13 -0.04 2.15 2.21 1nqeA1 GLN 335 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 1nqeA1 GLN 335 HG2 0.11 0.04 -0.13 -0.04 2.40 2.38 1nqeA1 GLN 335 HG3 0.10 -0.00 -0.15 -0.04 2.39 2.30 1nqeA1 GLN 335 HE21 0.04 0.04 -0.06 -0.04 6.97 6.95 1nqeA1 GLN 335 HE22 0.06 -0.00 -0.06 -0.04 7.69 7.65 1nqeA1 ARG 336 H 0.00 0.15 0.32 -0.55 8.46 8.38 1nqeA1 ARG 336 HA -0.15 0.41 1.30 -0.75 4.34 5.15 1nqeA1 ARG 336 HB2 0.06 -0.04 0.13 -0.04 1.90 2.00 1nqeA1 ARG 336 HB3 0.09 0.04 0.03 -0.04 1.80 1.92 1nqeA1 ARG 336 HG2 0.12 0.04 0.03 -0.04 1.67 1.82 1nqeA1 ARG 336 HG3 0.04 -0.03 -0.35 -0.04 1.67 1.30 1nqeA1 ARG 336 HD2 0.12 0.00 -0.03 -0.04 3.22 3.27 1nqeA1 ARG 336 HD3 0.27 0.00 -0.03 -0.04 3.22 3.42 1nqeA1 ASN 337 H -0.24 0.69 0.51 -0.55 8.53 8.94 1nqeA1 ASN 337 HA -0.02 0.27 1.07 -0.75 4.76 5.33 1nqeA1 ASN 337 HB2 -0.04 -0.04 -0.14 -0.04 2.88 2.62 1nqeA1 ASN 337 HB3 -0.04 -0.01 0.08 -0.04 2.79 2.78 1nqeA1 ASN 337 HD21 0.15 -0.05 -0.16 -0.04 7.03 6.92 1nqeA1 ASN 337 HD22 0.08 0.03 -0.26 -0.04 7.74 7.55 1nqeA1 THR 338 H 0.07 0.56 0.42 -0.55 8.28 8.78 1nqeA1 THR 338 HA 0.20 0.35 1.22 -0.75 4.39 5.40 1nqeA1 THR 338 HB 0.15 -0.04 0.16 -0.04 4.32 4.56 1nqeA1 THR 338 HG23 0.23 0.01 -0.01 -0.04 1.22 1.40 1nqeA1 GLY 339 H 0.19 0.65 0.46 -0.55 8.43 9.19 1nqeA1 GLY 339 HA2 0.15 0.34 1.37 -0.51 4.01 5.36 1nqeA1 GLY 339 HA3 0.18 -0.01 0.35 -0.51 4.01 4.02 1nqeA1 ILE 340 H 0.14 0.68 0.49 -0.55 8.25 9.01 1nqeA1 ILE 340 HA 0.10 0.32 1.14 -0.75 4.18 4.98 1nqeA1 ILE 340 HB 0.07 -0.03 0.06 -0.04 1.89 1.95 1nqeA1 ILE 340 HG12 -0.02 -0.04 -0.10 -0.04 1.49 1.29 1nqeA1 ILE 340 HG13 -0.07 0.19 0.26 -0.04 1.21 1.55 1nqeA1 ILE 340 HG23 0.06 -0.01 0.12 -0.04 0.93 1.06 1nqeA1 ILE 340 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.83 1nqeA1 TYR 341 H -0.31 0.51 0.48 -0.55 8.29 8.42 1nqeA1 TYR 341 HA 0.03 0.18 1.14 -0.75 4.56 5.16 1nqeA1 TYR 341 HB2 0.02 0.24 0.22 -0.04 3.06 3.49 1nqeA1 TYR 341 HB3 0.03 -0.10 -0.18 -0.04 2.98 2.70 1nqeA1 TYR 341 HD2 0.01 -0.03 -0.30 -0.04 7.15 6.79 1nqeA1 TYR 341 HE2 0.01 -0.02 -0.25 -0.04 6.85 6.54 1nqeA1 LEU 342 H 0.16 0.61 0.53 -0.55 8.37 9.13 1nqeA1 LEU 342 HA -0.06 0.29 1.10 -0.75 4.35 4.93 1nqeA1 LEU 342 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 1nqeA1 LEU 342 HB3 0.05 -0.05 0.23 -0.04 1.64 1.83 1nqeA1 LEU 342 HG 0.02 0.02 -0.04 -0.04 1.64 1.59 1nqeA1 LEU 342 HD13 -0.04 0.06 0.15 -0.04 0.93 1.06 1nqeA1 LEU 342 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1nqeA1 THR 343 H 0.05 0.59 0.42 -0.55 8.28 8.79 1nqeA1 THR 343 HA 0.10 0.24 1.01 -0.75 4.39 4.98 1nqeA1 THR 343 HB 0.08 0.04 0.11 -0.04 4.32 4.51 1nqeA1 THR 343 HG23 0.17 0.00 -0.10 -0.04 1.22 1.25 1nqeA1 GLY 344 H 0.07 0.61 0.38 -0.55 8.43 8.93 1nqeA1 GLY 344 HA2 0.04 0.22 0.77 -0.51 4.01 4.53 1nqeA1 GLY 344 HA3 0.05 -0.01 0.38 -0.51 4.01 3.92 1nqeA1 LEU 345 H 0.05 0.63 0.41 -0.55 8.37 8.92 1nqeA1 LEU 345 HA 0.09 0.31 0.99 -0.75 4.35 4.99 1nqeA1 LEU 345 HB2 0.05 -0.02 -0.10 -0.04 1.64 1.54 1nqeA1 LEU 345 HB3 0.05 -0.14 0.17 -0.04 1.64 1.68 1nqeA1 LEU 345 HG 0.05 0.04 -0.01 -0.04 1.64 1.68 1nqeA1 LEU 345 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.81 1nqeA1 LEU 345 HD23 0.07 0.03 0.07 -0.04 0.89 1.01 1nqeA1 GLN 346 H 0.16 0.64 0.44 -0.55 8.47 9.15 1nqeA1 GLN 346 HA 0.11 0.21 0.60 -0.75 4.36 4.52 1nqeA1 GLN 346 HB2 0.10 -0.02 -0.05 -0.04 2.15 2.13 1nqeA1 GLN 346 HB3 0.19 -0.08 0.03 -0.04 2.02 2.12 1nqeA1 GLN 346 HG2 0.05 -0.05 -0.01 -0.04 2.40 2.35 1nqeA1 GLN 346 HG3 0.10 -0.03 -0.08 -0.04 2.39 2.34 1nqeA1 GLN 346 HE21 0.04 0.24 -0.07 -0.04 6.97 7.13 1nqeA1 GLN 346 HE22 0.04 -0.02 0.09 -0.04 7.69 7.76 1nqeA1 GLN 347 H 0.15 0.70 0.36 -0.55 8.47 9.13 1nqeA1 GLN 347 HA 0.15 0.26 1.06 -0.75 4.36 5.07 1nqeA1 GLN 347 HB2 0.11 0.03 0.28 -0.04 2.15 2.53 1nqeA1 GLN 347 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 1nqeA1 GLN 347 HG2 0.03 0.04 -0.00 -0.04 2.40 2.43 1nqeA1 GLN 347 HG3 0.06 -0.01 -0.07 -0.04 2.39 2.33 1nqeA1 GLN 347 HE21 -0.01 -0.06 -0.09 -0.04 6.97 6.77 1nqeA1 GLN 347 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 1nqeA1 VAL 348 H 0.28 0.45 0.09 -0.55 8.24 8.51 1nqeA1 VAL 348 HA 0.16 0.10 0.75 -0.75 4.13 4.38 1nqeA1 VAL 348 HB 0.13 0.03 0.10 -0.04 2.12 2.34 1nqeA1 VAL 348 HG13 0.31 -0.01 -0.02 -0.04 0.97 1.21 1nqeA1 VAL 348 HG23 0.13 -0.03 -0.10 -0.04 0.95 0.91 1nqeA1 GLY 349 H 0.13 0.14 0.08 -0.55 8.43 8.23 1nqeA1 GLY 349 HA2 0.11 0.04 0.35 -0.51 4.01 4.00 1nqeA1 GLY 349 HA3 0.19 -0.02 0.46 -0.51 4.01 4.13 1nqeA1 ASP 350 H 0.27 0.11 0.27 -0.55 8.40 8.50 1nqeA1 ASP 350 HA 0.05 0.16 0.71 -0.75 4.63 4.80 1nqeA1 ASP 350 HB2 0.17 -0.04 0.11 -0.04 2.71 2.90 1nqeA1 ASP 350 HB3 0.09 0.05 0.15 -0.04 2.70 2.95 1nqeA1 PHE 351 H 0.34 0.53 -0.01 -0.55 8.34 8.65 1nqeA1 PHE 351 HA 0.03 0.35 1.14 -0.75 4.62 5.38 1nqeA1 PHE 351 HB2 0.15 0.06 0.20 -0.04 3.15 3.51 1nqeA1 PHE 351 HB3 -0.42 0.01 0.09 -0.04 3.06 2.71 1nqeA1 PHE 351 HD2 -0.04 0.02 0.05 -0.04 7.28 7.26 1nqeA1 PHE 351 HE2 -0.27 -0.02 -0.01 -0.04 7.38 7.05 1nqeA1 PHE 351 HZ -1.06 -0.01 -0.01 -0.04 7.32 6.20 1nqeA1 THR 352 H -0.17 0.61 0.47 -0.55 8.28 8.64 1nqeA1 THR 352 HA 0.03 0.27 1.07 -0.75 4.39 5.01 1nqeA1 THR 352 HB -0.07 -0.12 0.14 -0.04 4.32 4.23 1nqeA1 THR 352 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 1nqeA1 PHE 353 H 0.19 0.64 0.43 -0.55 8.34 9.04 1nqeA1 PHE 353 HA 0.08 0.32 1.16 -0.75 4.62 5.42 1nqeA1 PHE 353 HB2 0.06 -0.06 0.14 -0.04 3.15 3.24 1nqeA1 PHE 353 HB3 0.06 0.03 0.11 -0.04 3.06 3.22 1nqeA1 PHE 353 HD2 0.07 0.05 -0.03 -0.04 7.28 7.33 1nqeA1 PHE 353 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1nqeA1 PHE 353 HZ -0.28 -0.02 -0.02 -0.04 7.32 6.96 1nqeA1 GLU 354 H 0.15 0.63 0.46 -0.55 8.60 9.30 1nqeA1 GLU 354 HA 0.10 0.33 1.06 -0.75 4.29 5.03 1nqeA1 GLU 354 HB2 0.05 0.03 -0.12 -0.04 2.09 2.01 1nqeA1 GLU 354 HB3 0.04 -0.09 0.07 -0.04 1.99 1.96 1nqeA1 GLU 354 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 1nqeA1 GLU 354 HG3 0.05 0.07 0.15 -0.04 2.34 2.57 1nqeA1 GLY 355 H 0.08 0.57 0.44 -0.55 8.43 8.97 1nqeA1 GLY 355 HA2 0.09 0.16 0.75 -0.51 4.01 4.50 1nqeA1 GLY 355 HA3 0.12 -0.00 0.43 -0.51 4.01 4.05 1nqeA1 ALA 356 H 0.13 0.63 0.49 -0.55 8.40 9.11 1nqeA1 ALA 356 HA 0.11 0.27 0.74 -0.75 4.34 4.70 1nqeA1 ALA 356 HB3 0.05 0.04 -0.04 -0.04 1.41 1.41 1nqeA1 ALA 357 H 0.15 0.61 0.48 -0.55 8.40 9.09 1nqeA1 ALA 357 HA 0.21 0.09 0.81 -0.75 4.34 4.69 1nqeA1 ALA 357 HB3 0.13 0.00 0.16 -0.04 1.41 1.67 1nqeA1 ARG 358 H 0.15 0.67 0.46 -0.55 8.46 9.18 1nqeA1 ARG 358 HA 0.18 0.29 1.17 -0.75 4.34 5.22 1nqeA1 ARG 358 HB2 0.15 0.31 -0.22 -0.04 1.90 2.09 1nqeA1 ARG 358 HB3 0.15 -0.16 -0.02 -0.04 1.80 1.73 1nqeA1 ARG 358 HG2 0.18 -0.13 -0.30 -0.04 1.67 1.38 1nqeA1 ARG 358 HG3 0.21 0.10 -0.13 -0.04 1.67 1.81 1nqeA1 ARG 358 HD2 0.04 0.16 -0.45 -0.04 3.22 2.93 1nqeA1 ARG 358 HD3 0.08 0.16 -0.32 -0.04 3.22 3.09 1nqeA1 SER 359 H 0.12 0.77 0.46 -0.55 8.46 9.26 1nqeA1 SER 359 HA 0.07 0.15 0.71 -0.75 4.49 4.67 1nqeA1 SER 359 HB2 0.05 -0.00 0.10 -0.04 3.95 4.05 1nqeA1 SER 359 HB3 0.06 -0.03 0.17 -0.04 3.93 4.09 1nqeA1 ASP 360 H 0.10 0.60 0.28 -0.55 8.40 8.83 1nqeA1 ASP 360 HA 0.13 0.25 1.05 -0.75 4.63 5.30 1nqeA1 ASP 360 HB2 0.14 0.08 0.13 -0.04 2.71 3.02 1nqeA1 ASP 360 HB3 0.17 -0.03 -0.09 -0.04 2.70 2.72 1nqeA1 ASP 361 H 0.07 0.60 0.34 -0.55 8.40 8.87 1nqeA1 ASP 361 HA 0.00 0.20 0.77 -0.75 4.63 4.85 1nqeA1 ASP 361 HB2 0.05 0.00 -0.05 -0.04 2.71 2.67 1nqeA1 ASP 361 HB3 0.05 -0.04 0.22 -0.04 2.70 2.89 1nqeA1 ASN 362 H -0.28 0.96 0.30 -0.55 8.53 8.97 1nqeA1 ASN 362 HA -0.18 0.24 1.13 -0.75 4.76 5.20 1nqeA1 ASN 362 HB2 -0.82 0.03 0.03 -0.04 2.88 2.08 1nqeA1 ASN 362 HB3 -1.63 -0.04 0.19 -0.04 2.79 1.27 1nqeA1 ASN 362 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.94 1nqeA1 ASN 362 HD22 -0.11 0.01 0.01 -0.04 7.74 7.60 1nqeA1 SER 363 H -0.10 0.68 0.45 -0.55 8.46 8.95 1nqeA1 SER 363 HA -0.02 0.06 0.21 -0.75 4.49 3.99 1nqeA1 SER 363 HB2 0.03 0.05 0.22 -0.04 3.95 4.21 1nqeA1 SER 363 HB3 0.01 0.02 0.26 -0.04 3.93 4.18 1nqeA1 GLN 364 H -0.15 -0.09 -0.32 -0.55 8.47 7.36 1nqeA1 GLN 364 HA 0.06 0.23 0.93 -0.75 4.36 4.81 1nqeA1 GLN 364 HB2 0.09 -0.04 0.02 -0.04 2.15 2.17 1nqeA1 GLN 364 HB3 0.02 -0.10 0.09 -0.04 2.02 1.98 1nqeA1 GLN 364 HG2 0.08 0.14 0.04 -0.04 2.40 2.62 1nqeA1 GLN 364 HG3 0.02 -0.06 -0.03 -0.04 2.39 2.28 1nqeA1 GLN 364 HE21 0.12 0.50 -0.13 -0.04 6.97 7.43 1nqeA1 GLN 364 HE22 0.06 0.19 -0.09 -0.04 7.69 7.82 1nqeA1 PHE 365 H -0.42 -0.08 0.05 -0.55 8.34 7.34 1nqeA1 PHE 365 HA 0.02 0.33 0.97 -0.75 4.62 5.19 1nqeA1 PHE 365 HB2 -0.00 0.01 0.16 -0.04 3.15 3.28 1nqeA1 PHE 365 HB3 -0.00 0.13 0.03 -0.04 3.06 3.17 1nqeA1 PHE 365 HD2 0.00 0.03 -0.31 -0.04 7.28 6.96 1nqeA1 PHE 365 HE2 0.00 -0.03 -0.15 -0.04 7.38 7.16 1nqeA1 PHE 365 HZ 0.02 -0.07 -0.11 -0.04 7.32 7.11 1nqeA1 GLY 366 H -0.25 0.50 0.05 -0.55 8.43 8.19 1nqeA1 GLY 366 HA2 -0.03 0.03 0.33 -0.51 4.01 3.84 1nqeA1 GLY 366 HA3 0.07 0.12 0.77 -0.51 4.01 4.46 1nqeA1 ARG 367 H 0.11 0.18 0.24 -0.55 8.46 8.44 1nqeA1 ARG 367 HA 0.09 0.31 0.69 -0.75 4.34 4.67 1nqeA1 ARG 367 HB2 0.05 -0.05 0.11 -0.04 1.90 1.98 1nqeA1 ARG 367 HB3 0.07 -0.00 0.18 -0.04 1.80 2.01 1nqeA1 ARG 367 HG2 0.04 -0.03 -0.27 -0.04 1.67 1.37 1nqeA1 ARG 367 HG3 0.05 0.05 -0.02 -0.04 1.67 1.70 1nqeA1 ARG 367 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.17 1nqeA1 ARG 367 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1nqeA1 HIS 368 H 0.15 0.70 0.39 -0.55 8.41 9.10 1nqeA1 HIS 368 HA -0.01 0.12 0.70 -0.75 4.63 4.68 1nqeA1 HIS 368 HB2 -0.04 0.07 -0.23 -0.04 3.26 3.02 1nqeA1 HIS 368 HB3 -0.36 -0.10 -0.00 -0.04 3.20 2.70 1nqeA1 HIS 368 HD2 -0.12 0.06 0.06 -0.04 6.97 6.92 1nqeA1 HIS 368 HE1 -0.02 -0.03 -0.15 -0.04 7.75 7.50 1nqeA1 GLY 369 H -0.38 0.18 0.16 -0.55 8.43 7.84 1nqeA1 GLY 369 HA2 -0.00 0.24 1.07 -0.51 4.01 4.81 1nqeA1 GLY 369 HA3 -0.06 0.01 0.38 -0.51 4.01 3.83 1nqeA1 THR 370 H 0.11 0.62 0.38 -0.55 8.28 8.84 1nqeA1 THR 370 HA 0.17 0.17 0.82 -0.75 4.39 4.80 1nqeA1 THR 370 HB 0.10 0.12 -0.04 -0.04 4.32 4.46 1nqeA1 THR 370 HG23 0.29 -0.02 -0.38 -0.04 1.22 1.06 1nqeA1 TRP 371 H 0.09 0.23 0.31 -0.55 7.97 8.05 1nqeA1 TRP 371 HA 0.02 0.16 0.70 -0.75 4.62 4.74 1nqeA1 TRP 371 HB2 0.03 0.13 0.30 -0.04 3.23 3.65 1nqeA1 TRP 371 HB3 0.02 0.04 -0.00 -0.04 3.23 3.25 1nqeA1 TRP 371 HD1 0.01 -0.06 -0.06 -0.04 7.22 7.07 1nqeA1 TRP 371 HE1 0.09 0.01 -0.02 -0.04 10.20 10.25 1nqeA1 TRP 371 HE3 0.05 0.10 -0.10 -0.04 7.59 7.61 1nqeA1 TRP 371 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1nqeA1 TRP 371 HZ3 0.06 0.01 -0.07 -0.04 7.13 7.09 1nqeA1 TRP 371 HH2 -0.05 -0.00 -0.04 -0.04 7.19 7.06 1nqeA1 GLN 372 H 0.17 0.72 0.49 -0.55 8.47 9.30 1nqeA1 GLN 372 HA -0.54 0.15 0.72 -0.75 4.36 3.94 1nqeA1 GLN 372 HB2 -0.20 0.13 0.20 -0.04 2.15 2.24 1nqeA1 GLN 372 HB3 -0.24 -0.05 0.10 -0.04 2.02 1.78 1nqeA1 GLN 372 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.29 1nqeA1 GLN 372 HG3 -0.03 0.01 -0.16 -0.04 2.39 2.17 1nqeA1 GLN 372 HE21 -0.05 0.24 -0.08 -0.04 6.97 7.03 1nqeA1 GLN 372 HE22 -0.05 -0.05 -0.17 -0.04 7.69 7.39 1nqeA1 THR 373 H -0.15 0.76 0.50 -0.55 8.28 8.84 1nqeA1 THR 373 HA 0.10 0.26 1.04 -0.75 4.39 5.04 1nqeA1 THR 373 HB 0.17 -0.05 0.13 -0.04 4.32 4.52 1nqeA1 THR 373 HG23 0.20 0.01 0.04 -0.04 1.22 1.42 1nqeA1 SER 374 H 0.09 0.72 0.52 -0.55 8.46 9.25 1nqeA1 SER 374 HA 0.02 0.27 1.12 -0.75 4.49 5.15 1nqeA1 SER 374 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1nqeA1 SER 374 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.82 1nqeA1 ALA 375 H 0.01 0.68 0.47 -0.55 8.40 9.01 1nqeA1 ALA 375 HA -0.14 0.34 1.07 -0.75 4.34 4.86 1nqeA1 ALA 375 HB3 0.06 -0.02 0.13 -0.04 1.41 1.54 1nqeA1 GLY 376 H -0.17 0.71 0.46 -0.55 8.43 8.88 1nqeA1 GLY 376 HA2 -0.03 0.29 1.11 -0.51 4.01 4.86 1nqeA1 GLY 376 HA3 -0.06 0.01 0.36 -0.51 4.01 3.81 1nqeA1 TRP 377 H 0.21 0.73 0.40 -0.55 7.97 8.76 1nqeA1 TRP 377 HA -0.50 0.25 0.96 -0.75 4.62 4.58 1nqeA1 TRP 377 HB2 -0.08 0.00 0.05 -0.04 3.23 3.16 1nqeA1 TRP 377 HB3 0.10 -0.05 0.29 -0.04 3.23 3.53 1nqeA1 TRP 377 HD1 -0.93 0.13 -0.14 -0.04 7.22 6.24 1nqeA1 TRP 377 HE1 -0.18 0.01 -0.08 -0.04 10.20 9.91 1nqeA1 TRP 377 HE3 0.07 0.01 0.05 -0.04 7.59 7.68 1nqeA1 TRP 377 HZ2 0.09 0.02 0.03 -0.04 7.44 7.54 1nqeA1 TRP 377 HZ3 -0.06 -0.00 0.02 -0.04 7.13 7.05 1nqeA1 TRP 377 HH2 0.03 -0.00 0.02 -0.04 7.19 7.20 1nqeA1 GLU 378 H -0.06 0.77 0.22 -0.55 8.60 8.99 1nqeA1 GLU 378 HA -0.31 0.29 1.09 -0.75 4.29 4.61 1nqeA1 GLU 378 HB2 -0.13 -0.01 0.10 -0.04 2.09 2.00 1nqeA1 GLU 378 HB3 -0.11 0.01 0.27 -0.04 1.99 2.12 1nqeA1 GLU 378 HG2 -0.18 -0.10 -0.13 -0.04 2.34 1.89 1nqeA1 GLU 378 HG3 -0.25 0.25 0.08 -0.04 2.34 2.39 1nqeA1 PHE 379 H -0.72 0.29 0.14 -0.55 8.34 7.50 1nqeA1 PHE 379 HA -1.08 0.04 0.38 -0.75 4.62 3.20 1nqeA1 PHE 379 HB2 -1.05 -0.03 0.08 -0.04 3.15 2.11 1nqeA1 PHE 379 HB3 -2.87 -0.01 0.08 -0.04 3.06 0.22 1nqeA1 PHE 379 HD2 -0.40 0.04 -0.01 -0.04 7.28 6.87 1nqeA1 PHE 379 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1nqeA1 PHE 379 HZ 0.11 0.00 -0.06 -0.04 7.32 7.33 1nqeA1 ILE 380 H -0.87 0.37 0.01 -0.55 8.25 7.22 1nqeA1 ILE 380 HA -0.13 0.14 0.65 -0.75 4.18 4.08 1nqeA1 ILE 380 HB -0.38 -0.03 -0.05 -0.04 1.89 1.39 1nqeA1 ILE 380 HG12 -0.02 0.02 0.05 -0.04 1.49 1.50 1nqeA1 ILE 380 HG13 0.07 -0.00 -0.58 -0.04 1.21 0.65 1nqeA1 ILE 380 HG23 -0.04 0.04 -0.02 -0.04 0.93 0.86 1nqeA1 ILE 380 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1nqeA1 GLU 381 H -0.06 0.11 0.13 -0.55 8.60 8.24 1nqeA1 GLU 381 HA -0.11 0.05 0.24 -0.75 4.29 3.71 1nqeA1 GLU 381 HB2 -0.04 0.03 0.11 -0.04 2.09 2.14 1nqeA1 GLU 381 HB3 -0.02 -0.01 0.18 -0.04 1.99 2.09 1nqeA1 GLU 381 HG2 -0.04 -0.01 -0.11 -0.04 2.34 2.14 1nqeA1 GLU 381 HG3 -0.08 0.05 -0.24 -0.04 2.34 2.03 1nqeA1 GLY 382 H -0.16 0.13 0.21 -0.55 8.43 8.07 1nqeA1 GLY 382 HA2 -0.25 -0.01 0.39 -0.51 4.01 3.62 1nqeA1 GLY 382 HA3 -0.31 0.14 0.74 -0.51 4.01 4.07 1nqeA1 TYR 383 H -0.21 0.56 -0.01 -0.55 8.29 8.08 1nqeA1 TYR 383 HA -0.32 0.32 1.12 -0.75 4.56 4.92 1nqeA1 TYR 383 HB2 -0.87 -0.07 0.07 -0.04 3.06 2.14 1nqeA1 TYR 383 HB3 -0.46 0.01 0.05 -0.04 2.98 2.54 1nqeA1 TYR 383 HD2 -0.04 0.08 -0.16 -0.04 7.15 6.98 1nqeA1 TYR 383 HE2 0.25 -0.02 -0.04 -0.04 6.85 7.00 1nqeA1 ARG 384 H -0.09 0.69 0.42 -0.55 8.46 8.93 1nqeA1 ARG 384 HA -0.08 0.24 1.09 -0.75 4.34 4.84 1nqeA1 ARG 384 HB2 -0.15 -0.03 -0.27 -0.04 1.90 1.40 1nqeA1 ARG 384 HB3 -0.12 -0.01 0.02 -0.04 1.80 1.65 1nqeA1 ARG 384 HG2 -0.06 0.00 -0.27 -0.04 1.67 1.30 1nqeA1 ARG 384 HG3 -0.02 0.05 -0.27 -0.04 1.67 1.39 1nqeA1 ARG 384 HD2 -0.06 -0.06 -0.16 -0.04 3.22 2.89 1nqeA1 ARG 384 HD3 -0.09 -0.02 -0.18 -0.04 3.22 2.89 1nqeA1 PHE 385 H 0.33 0.46 0.45 -0.55 8.34 9.03 1nqeA1 PHE 385 HA -0.31 0.34 1.22 -0.75 4.62 5.12 1nqeA1 PHE 385 HB2 -0.15 -0.03 0.22 -0.04 3.15 3.15 1nqeA1 PHE 385 HB3 0.12 -0.06 0.26 -0.04 3.06 3.34 1nqeA1 PHE 385 HD2 -0.82 -0.00 0.02 -0.04 7.28 6.44 1nqeA1 PHE 385 HE2 -0.11 -0.04 -0.01 -0.04 7.38 7.18 1nqeA1 PHE 385 HZ -0.00 -0.02 0.03 -0.04 7.32 7.28 1nqeA1 ILE 386 H -0.90 0.61 0.42 -0.55 8.25 7.83 1nqeA1 ILE 386 HA -0.29 0.29 1.20 -0.75 4.18 4.62 1nqeA1 ILE 386 HB -0.27 -0.06 0.09 -0.04 1.89 1.61 1nqeA1 ILE 386 HG12 -0.12 -0.01 -0.13 -0.04 1.49 1.18 1nqeA1 ILE 386 HG13 -0.16 -0.17 -0.55 -0.04 1.21 0.29 1nqeA1 ILE 386 HG23 -0.14 0.04 -0.25 -0.04 0.93 0.54 1nqeA1 ILE 386 HD13 -0.11 0.04 -0.13 -0.04 0.88 0.64 1nqeA1 ALA 387 H -0.21 0.62 0.49 -0.55 8.40 8.75 1nqeA1 ALA 387 HA -0.19 0.33 1.25 -0.75 4.34 4.98 1nqeA1 ALA 387 HB3 0.07 -0.02 0.16 -0.04 1.41 1.57 1nqeA1 SER 388 H 0.03 0.66 0.52 -0.55 8.46 9.12 1nqeA1 SER 388 HA -0.00 0.22 1.17 -0.75 4.49 5.13 1nqeA1 SER 388 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.88 1nqeA1 SER 388 HB3 -0.07 0.03 -0.05 -0.04 3.93 3.80 1nqeA1 TYR 389 H -0.04 0.73 0.51 -0.55 8.29 8.94 1nqeA1 TYR 389 HA -0.34 0.36 0.98 -0.75 4.56 4.80 1nqeA1 TYR 389 HB2 -0.18 -0.00 0.13 -0.04 3.06 2.96 1nqeA1 TYR 389 HB3 -0.27 -0.04 0.18 -0.04 2.98 2.81 1nqeA1 TYR 389 HD2 -1.30 -0.03 -0.03 -0.04 7.15 5.75 1nqeA1 TYR 389 HE2 -1.09 -0.03 -0.03 -0.04 6.85 5.66 1nqeA1 GLY 390 H -1.26 0.57 0.45 -0.55 8.43 7.65 1nqeA1 GLY 390 HA2 -0.94 0.16 0.78 -0.51 4.01 3.50 1nqeA1 GLY 390 HA3 -0.53 0.03 0.53 -0.51 4.01 3.54 1nqeA1 THR 391 H -0.57 0.66 0.50 -0.55 8.28 8.32 1nqeA1 THR 391 HA -0.34 0.36 1.23 -0.75 4.39 4.88 1nqeA1 THR 391 HB -0.04 0.09 0.27 -0.04 4.32 4.59 1nqeA1 THR 391 HG23 -0.24 0.00 0.07 -0.04 1.22 1.02 1nqeA1 SER 392 H -0.07 0.60 0.45 -0.55 8.46 8.90 1nqeA1 SER 392 HA 0.08 0.03 0.54 -0.75 4.49 4.39 1nqeA1 SER 392 HB2 -0.09 -0.06 -0.02 -0.04 3.95 3.73 1nqeA1 SER 392 HB3 -0.09 0.02 -0.10 -0.04 3.93 3.72 1nqeA1 TYR 393 H -0.09 0.20 0.09 -0.55 8.29 7.94 1nqeA1 TYR 393 HA -0.14 0.28 0.84 -0.75 4.56 4.78 1nqeA1 TYR 393 HB2 -0.32 0.19 -0.00 -0.04 3.06 2.89 1nqeA1 TYR 393 HB3 -0.02 0.00 -0.41 -0.04 2.98 2.51 1nqeA1 TYR 393 HD2 -0.06 0.00 -0.38 -0.04 7.15 6.68 1nqeA1 TYR 393 HE2 0.19 0.01 -0.19 -0.04 6.85 6.82 1nqeA1 LYS 394 H -0.03 0.74 0.24 -0.55 8.42 8.81 1nqeA1 LYS 394 HA -0.22 -0.01 0.89 -0.75 4.32 4.22 1nqeA1 LYS 394 HB2 -0.14 -0.01 -0.12 -0.04 1.87 1.55 1nqeA1 LYS 394 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 1nqeA1 LYS 394 HG2 0.16 -0.06 -0.09 -0.04 1.46 1.43 1nqeA1 LYS 394 HG3 0.02 0.14 -0.30 -0.04 1.46 1.28 1nqeA1 LYS 394 HD2 -0.05 -0.18 0.09 -0.04 1.69 1.51 1nqeA1 LYS 394 HD3 0.02 0.08 0.07 -0.04 1.68 1.81 1nqeA1 LYS 394 HE2 0.03 -0.06 0.06 -0.04 2.99 2.98 1nqeA1 LYS 394 HE3 -0.00 0.09 0.01 -0.04 2.99 3.04 1nqeA1 ALA 395 H -0.00 0.07 0.07 -0.55 8.40 7.99 1nqeA1 ALA 395 HA 0.08 0.09 0.44 -0.75 4.34 4.20 1nqeA1 ALA 395 HB3 0.30 0.00 0.02 -0.04 1.41 1.69 1nqeA1 PRO 396 HA -0.05 -0.01 0.40 -0.51 4.44 4.28 1nqeA1 PRO 396 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.13 1nqeA1 PRO 396 HB3 -0.07 0.02 -0.03 -0.04 2.02 1.90 1nqeA1 PRO 396 HG2 0.03 0.17 -0.30 -0.04 2.03 1.89 1nqeA1 PRO 396 HG3 -0.05 0.21 -0.23 -0.04 2.03 1.92 1nqeA1 PRO 396 HD2 0.26 0.04 0.05 -0.04 3.68 3.99 1nqeA1 PRO 396 HD3 -0.11 0.09 0.02 -0.04 3.65 3.61 1nqeA1 ASN 397 H -0.10 0.03 0.12 -0.55 8.53 8.04 1nqeA1 ASN 397 HA -0.02 0.31 0.92 -0.75 4.76 5.22 1nqeA1 ASN 397 HB2 -0.03 0.01 0.03 -0.04 2.88 2.85 1nqeA1 ASN 397 HB3 -0.04 0.14 0.05 -0.04 2.79 2.90 1nqeA1 ASN 397 HD21 -0.11 -0.06 0.02 -0.04 7.03 6.84 1nqeA1 ASN 397 HD22 -0.07 0.16 0.08 -0.04 7.74 7.87 1nqeA1 LEU 398 H -0.01 0.30 0.10 -0.55 8.37 8.21 1nqeA1 LEU 398 HA -0.02 0.08 0.30 -0.75 4.35 3.96 1nqeA1 LEU 398 HB2 0.02 0.08 0.17 -0.04 1.64 1.87 1nqeA1 LEU 398 HB3 0.05 0.06 -0.09 -0.04 1.64 1.62 1nqeA1 LEU 398 HG 0.07 0.01 -0.00 -0.04 1.64 1.68 1nqeA1 LEU 398 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.90 1nqeA1 LEU 398 HD23 0.03 0.03 0.07 -0.04 0.89 0.98 1nqeA1 GLY 399 H -0.02 0.18 -0.12 -0.55 8.43 7.93 1nqeA1 GLY 399 HA2 0.07 0.13 0.31 -0.51 4.01 4.00 1nqeA1 GLY 399 HA3 0.03 0.10 0.26 -0.51 4.01 3.89 1nqeA1 GLN 400 H -0.15 0.11 -0.36 -0.55 8.47 7.52 1nqeA1 GLN 400 HA -0.38 0.07 0.29 -0.75 4.36 3.58 1nqeA1 GLN 400 HB2 -0.23 0.07 0.03 -0.04 2.15 1.98 1nqeA1 GLN 400 HB3 -0.34 0.04 -0.04 -0.04 2.02 1.64 1nqeA1 GLN 400 HG2 -1.06 0.03 -0.06 -0.04 2.40 1.27 1nqeA1 GLN 400 HG3 -0.37 -0.06 -0.03 -0.04 2.39 1.89 1nqeA1 GLN 400 HE21 -0.11 0.01 0.03 -0.04 6.97 6.85 1nqeA1 GLN 400 HE22 -0.27 0.02 -0.01 -0.04 7.69 7.39 1nqeA1 LEU 401 H -0.23 0.28 -0.43 -0.55 8.37 7.45 1nqeA1 LEU 401 HA -0.31 0.21 0.49 -0.75 4.35 3.98 1nqeA1 LEU 401 HB2 -0.72 0.04 0.03 -0.04 1.64 0.95 1nqeA1 LEU 401 HB3 -1.73 -0.02 -0.15 -0.04 1.64 -0.30 1nqeA1 LEU 401 HG -0.24 -0.04 -0.22 -0.04 1.64 1.11 1nqeA1 LEU 401 HD13 -0.18 -0.02 -0.22 -0.04 0.93 0.46 1nqeA1 LEU 401 HD23 -0.19 0.07 -0.04 -0.04 0.89 0.69 1nqeA1 TYR 402 H -0.13 0.54 0.07 -0.55 8.29 8.22 1nqeA1 TYR 402 HA 0.01 0.23 0.86 -0.75 4.56 4.91 1nqeA1 TYR 402 HB2 -0.26 0.04 0.02 -0.04 3.06 2.81 1nqeA1 TYR 402 HB3 -0.03 -0.07 0.12 -0.04 2.98 2.96 1nqeA1 TYR 402 HD2 -0.35 0.03 -0.05 -0.04 7.15 6.73 1nqeA1 TYR 402 HE2 -0.14 -0.01 -0.05 -0.04 6.85 6.61 1nqeA1 GLY 403 H 0.09 0.28 0.01 -0.55 8.43 8.26 1nqeA1 GLY 403 HA2 0.14 0.15 0.59 -0.51 4.01 4.38 1nqeA1 GLY 403 HA3 0.14 0.03 0.45 -0.51 4.01 4.12 1nqeA1 PHE 404 H 0.11 0.19 0.21 -0.55 8.34 8.31 1nqeA1 PHE 404 HA -0.10 0.08 0.47 -0.75 4.62 4.32 1nqeA1 PHE 404 HB2 -0.24 0.01 0.19 -0.04 3.15 3.07 1nqeA1 PHE 404 HB3 -0.79 -0.05 0.13 -0.04 3.06 2.31 1nqeA1 PHE 404 HD2 -0.20 0.03 0.14 -0.04 7.28 7.21 1nqeA1 PHE 404 HE2 -0.02 -0.00 0.03 -0.04 7.38 7.35 1nqeA1 PHE 404 HZ 0.02 -0.02 0.02 -0.04 7.32 7.29 1nqeA1 TYR 405 H 0.04 -0.02 -0.29 -0.55 8.29 7.46 1nqeA1 TYR 405 HA 0.09 0.44 0.84 -0.75 4.56 5.17 1nqeA1 TYR 405 HB2 0.06 -0.08 -0.07 -0.04 3.06 2.93 1nqeA1 TYR 405 HB3 0.02 -0.02 -0.10 -0.04 2.98 2.84 1nqeA1 TYR 405 HD2 -0.11 0.15 -0.04 -0.04 7.15 7.10 1nqeA1 TYR 405 HE2 -0.42 -0.00 -0.04 -0.04 6.85 6.36 1nqeA1 GLY 406 H 0.18 0.56 -0.54 -0.55 8.43 8.08 1nqeA1 GLY 406 HA2 0.14 0.08 -0.04 -0.51 4.01 3.68 1nqeA1 GLY 406 HA3 0.08 -0.01 -0.25 -0.51 4.01 3.32 1nqeA1 ASN 407 H -0.05 0.49 0.31 -0.55 8.53 8.74 1nqeA1 ASN 407 HA -0.03 0.13 0.79 -0.75 4.76 4.88 1nqeA1 ASN 407 HB2 -0.20 0.09 0.07 -0.04 2.88 2.81 1nqeA1 ASN 407 HB3 -0.10 -0.03 0.23 -0.04 2.79 2.85 1nqeA1 ASN 407 HD21 -0.06 -0.09 -0.01 -0.04 7.03 6.83 1nqeA1 ASN 407 HD22 -0.51 0.38 0.17 -0.04 7.74 7.73 1nqeA1 PRO 408 HA -0.26 0.04 0.37 -0.51 4.44 4.08 1nqeA1 PRO 408 HB2 0.11 0.01 0.04 -0.04 2.28 2.40 1nqeA1 PRO 408 HB3 0.17 0.03 0.10 -0.04 2.02 2.29 1nqeA1 PRO 408 HG2 0.07 -0.01 0.04 -0.04 2.03 2.10 1nqeA1 PRO 408 HG3 0.11 0.05 0.07 -0.04 2.03 2.23 1nqeA1 PRO 408 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1nqeA1 PRO 408 HD3 0.02 0.29 0.12 -0.04 3.65 4.04 1nqeA1 ASN 409 H -0.01 0.06 -0.44 -0.55 8.53 7.59 1nqeA1 ASN 409 HA 0.04 0.27 0.88 -0.75 4.76 5.20 1nqeA1 ASN 409 HB2 0.03 -0.02 0.01 -0.04 2.88 2.86 1nqeA1 ASN 409 HB3 0.05 -0.00 0.16 -0.04 2.79 2.96 1nqeA1 ASN 409 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.03 1nqeA1 ASN 409 HD22 0.05 -0.00 0.01 -0.04 7.74 7.75 1nqeA1 LEU 410 H -0.04 0.28 -0.19 -0.55 8.37 7.88 1nqeA1 LEU 410 HA 0.00 -0.06 0.44 -0.75 4.35 3.98 1nqeA1 LEU 410 HB2 -0.05 -0.03 0.01 -0.04 1.64 1.53 1nqeA1 LEU 410 HB3 -0.03 0.06 -0.01 -0.04 1.64 1.62 1nqeA1 LEU 410 HG -0.07 0.26 0.12 -0.04 1.64 1.91 1nqeA1 LEU 410 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 1nqeA1 LEU 410 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1nqeA1 ASP 411 H -0.01 0.02 0.19 -0.55 8.40 8.06 1nqeA1 ASP 411 HA -0.09 0.20 0.86 -0.75 4.63 4.85 1nqeA1 ASP 411 HB2 -0.04 -0.06 0.08 -0.04 2.71 2.64 1nqeA1 ASP 411 HB3 -0.12 0.05 0.13 -0.04 2.70 2.72 1nqeA1 PRO 412 HA -0.23 0.11 0.57 -0.51 4.44 4.38 1nqeA1 PRO 412 HB2 -0.55 0.03 -0.17 -0.04 2.28 1.54 1nqeA1 PRO 412 HB3 -0.36 -0.05 -0.16 -0.04 2.02 1.41 1nqeA1 PRO 412 HG2 -1.22 0.03 -0.04 -0.04 2.03 0.76 1nqeA1 PRO 412 HG3 -2.57 -0.02 -0.05 -0.04 2.03 -0.64 1nqeA1 PRO 412 HD2 -0.44 0.10 0.17 -0.04 3.68 3.47 1nqeA1 PRO 412 HD3 -0.79 0.17 0.15 -0.04 3.65 3.13 1nqeA1 GLU 413 H -0.07 0.40 0.30 -0.55 8.60 8.69 1nqeA1 GLU 413 HA -0.02 0.27 0.72 -0.75 4.29 4.50 1nqeA1 GLU 413 HB2 0.00 -0.12 0.13 -0.04 2.09 2.07 1nqeA1 GLU 413 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1nqeA1 GLU 413 HG2 0.04 0.20 0.12 -0.04 2.34 2.66 1nqeA1 GLU 413 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 1nqeA1 LYS 414 H -0.01 0.57 0.27 -0.55 8.42 8.69 1nqeA1 LYS 414 HA 0.01 0.22 1.01 -0.75 4.32 4.81 1nqeA1 LYS 414 HB2 0.04 -0.09 0.05 -0.04 1.87 1.82 1nqeA1 LYS 414 HB3 0.07 0.02 -0.01 -0.04 1.79 1.83 1nqeA1 LYS 414 HG2 -0.05 0.01 -0.26 -0.04 1.46 1.12 1nqeA1 LYS 414 HG3 -0.03 0.17 -0.17 -0.04 1.46 1.39 1nqeA1 LYS 414 HD2 0.27 -0.01 -0.04 -0.04 1.69 1.87 1nqeA1 LYS 414 HD3 0.12 0.03 -0.05 -0.04 1.68 1.74 1nqeA1 LYS 414 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.96 1nqeA1 LYS 414 HE3 0.07 -0.05 -0.06 -0.04 2.99 2.92 1nqeA1 SER 415 H -0.02 0.75 0.38 -0.55 8.46 9.03 1nqeA1 SER 415 HA -0.02 0.31 1.19 -0.75 4.49 5.21 1nqeA1 SER 415 HB2 -0.10 -0.04 -0.17 -0.04 3.95 3.59 1nqeA1 SER 415 HB3 -0.12 -0.09 -0.07 -0.04 3.93 3.60 1nqeA1 LYS 416 H -0.03 0.65 0.40 -0.55 8.42 8.88 1nqeA1 LYS 416 HA -0.46 0.22 0.97 -0.75 4.32 4.30 1nqeA1 LYS 416 HB2 -0.05 -0.05 0.23 -0.04 1.87 1.96 1nqeA1 LYS 416 HB3 -0.71 0.01 0.10 -0.04 1.79 1.16 1nqeA1 LYS 416 HG2 -0.10 0.03 0.06 -0.04 1.46 1.41 1nqeA1 LYS 416 HG3 -0.00 -0.03 -0.14 -0.04 1.46 1.25 1nqeA1 LYS 416 HD2 0.24 -0.02 0.02 -0.04 1.69 1.89 1nqeA1 LYS 416 HD3 0.16 -0.00 0.02 -0.04 1.68 1.81 1nqeA1 LYS 416 HE2 0.11 0.01 -0.02 -0.04 2.99 3.05 1nqeA1 LYS 416 HE3 0.12 -0.01 -0.03 -0.04 2.99 3.03 1nqeA1 GLN 417 H -0.77 0.66 0.42 -0.55 8.47 8.24 1nqeA1 GLN 417 HA 0.03 0.37 1.27 -0.75 4.36 5.27 1nqeA1 GLN 417 HB2 -0.29 -0.00 0.12 -0.04 2.15 1.94 1nqeA1 GLN 417 HB3 -0.08 0.04 0.00 -0.04 2.02 1.94 1nqeA1 GLN 417 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 1nqeA1 GLN 417 HG3 -0.13 -0.13 -0.39 -0.04 2.39 1.70 1nqeA1 GLN 417 HE21 -0.12 0.63 -0.12 -0.04 6.97 7.32 1nqeA1 GLN 417 HE22 -0.13 -0.16 -0.20 -0.04 7.69 7.16 1nqeA1 TRP 418 H 0.51 0.60 0.48 -0.55 7.97 9.01 1nqeA1 TRP 418 HA 0.07 0.32 1.13 -0.75 4.62 5.38 1nqeA1 TRP 418 HB2 0.09 -0.07 0.22 -0.04 3.23 3.43 1nqeA1 TRP 418 HB3 0.10 0.03 0.14 -0.04 3.23 3.46 1nqeA1 TRP 418 HD1 0.15 0.03 0.07 -0.04 7.22 7.42 1nqeA1 TRP 418 HE1 0.06 -0.01 0.00 -0.04 10.20 10.21 1nqeA1 TRP 418 HE3 0.07 0.17 0.03 -0.04 7.59 7.82 1nqeA1 TRP 418 HZ2 0.16 -0.00 -0.02 -0.04 7.44 7.53 1nqeA1 TRP 418 HZ3 0.06 -0.01 -0.03 -0.04 7.13 7.11 1nqeA1 TRP 418 HH2 0.11 -0.01 -0.00 -0.04 7.19 7.25 1nqeA1 GLU 419 H 0.18 0.62 0.45 -0.55 8.60 9.30 1nqeA1 GLU 419 HA 0.19 0.31 1.12 -0.75 4.29 5.16 1nqeA1 GLU 419 HB2 0.10 -0.01 -0.18 -0.04 2.09 1.96 1nqeA1 GLU 419 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1nqeA1 GLU 419 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.09 1nqeA1 GLU 419 HG3 0.15 0.16 0.01 -0.04 2.34 2.62 1nqeA1 GLY 420 H 0.11 0.64 0.50 -0.55 8.43 9.14 1nqeA1 GLY 420 HA2 -0.17 0.36 1.13 -0.51 4.01 4.82 1nqeA1 GLY 420 HA3 0.08 -0.06 0.52 -0.51 4.01 4.04 1nqeA1 ALA 421 H -0.51 0.49 0.50 -0.55 8.40 8.33 1nqeA1 ALA 421 HA 0.09 0.24 1.26 -0.75 4.34 5.17 1nqeA1 ALA 421 HB3 -0.06 -0.00 -0.07 -0.04 1.41 1.24 1nqeA1 PHE 422 H 0.33 0.65 0.51 -0.55 8.34 9.27 1nqeA1 PHE 422 HA 0.21 0.31 1.15 -0.75 4.62 5.54 1nqeA1 PHE 422 HB2 0.38 -0.03 0.23 -0.04 3.15 3.68 1nqeA1 PHE 422 HB3 0.44 0.01 0.06 -0.04 3.06 3.53 1nqeA1 PHE 422 HD2 0.35 0.02 0.01 -0.04 7.28 7.62 1nqeA1 PHE 422 HE2 -0.00 -0.02 0.00 -0.04 7.38 7.31 1nqeA1 PHE 422 HZ -0.21 -0.02 0.01 -0.04 7.32 7.06 1nqeA1 GLU 423 H 0.00 0.66 0.46 -0.55 8.60 9.18 1nqeA1 GLU 423 HA -0.61 0.21 1.10 -0.75 4.29 4.24 1nqeA1 GLU 423 HB2 -0.23 0.07 0.20 -0.04 2.09 2.09 1nqeA1 GLU 423 HB3 -0.15 -0.05 -0.06 -0.04 1.99 1.69 1nqeA1 GLU 423 HG2 -0.23 -0.13 -0.03 -0.04 2.34 1.90 1nqeA1 GLU 423 HG3 -0.32 0.04 -0.11 -0.04 2.34 1.91 1nqeA1 GLY 424 H -1.47 0.66 0.44 -0.55 8.43 7.52 1nqeA1 GLY 424 HA2 -0.83 0.35 0.96 -0.51 4.01 3.98 1nqeA1 GLY 424 HA3 -1.14 -0.05 0.35 -0.51 4.01 2.67 1nqeA1 LEU 425 H -0.85 0.46 0.27 -0.55 8.37 7.70 1nqeA1 LEU 425 HA -0.15 0.31 0.90 -0.75 4.35 4.65 1nqeA1 LEU 425 HB2 -0.27 0.03 0.11 -0.04 1.64 1.46 1nqeA1 LEU 425 HB3 -0.26 -0.04 0.27 -0.04 1.64 1.57 1nqeA1 LEU 425 HG -0.10 0.03 -0.01 -0.04 1.64 1.51 1nqeA1 LEU 425 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1nqeA1 LEU 425 HD23 -0.01 -0.02 -0.28 -0.04 0.89 0.54 1nqeA1 THR 426 H 0.24 0.76 0.17 -0.55 8.28 8.90 1nqeA1 THR 426 HA 0.13 0.05 0.84 -0.75 4.39 4.66 1nqeA1 THR 426 HB 0.40 0.06 0.14 -0.04 4.32 4.87 1nqeA1 THR 426 HG23 0.67 0.01 -0.20 -0.04 1.22 1.66 1nqeA1 ALA 427 H 0.07 0.20 0.12 -0.55 8.40 8.24 1nqeA1 ALA 427 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1nqeA1 ALA 427 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 1nqeA1 GLY 428 H 0.04 0.05 -0.22 -0.55 8.43 7.75 1nqeA1 GLY 428 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1nqeA1 GLY 428 HA3 0.06 0.15 0.54 -0.51 4.01 4.26 1nqeA1 VAL 429 H 0.09 0.51 -0.43 -0.55 8.24 7.86 1nqeA1 VAL 429 HA 0.21 0.28 1.11 -0.75 4.13 4.97 1nqeA1 VAL 429 HB 0.13 -0.02 0.14 -0.04 2.12 2.32 1nqeA1 VAL 429 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.86 1nqeA1 VAL 429 HG23 -0.20 0.02 -0.07 -0.04 0.95 0.67 1nqeA1 ASN 430 H 0.17 0.54 0.37 -0.55 8.53 9.07 1nqeA1 ASN 430 HA -0.04 0.22 1.05 -0.75 4.76 5.23 1nqeA1 ASN 430 HB2 0.07 0.01 0.30 -0.04 2.88 3.22 1nqeA1 ASN 430 HB3 -0.01 0.03 0.07 -0.04 2.79 2.83 1nqeA1 ASN 430 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1nqeA1 ASN 430 HD22 0.06 0.07 0.06 -0.04 7.74 7.88 1nqeA1 TRP 431 H -0.39 0.69 0.49 -0.55 7.97 8.21 1nqeA1 TRP 431 HA 0.05 0.29 1.22 -0.75 4.62 5.43 1nqeA1 TRP 431 HB2 0.05 0.04 0.14 -0.04 3.23 3.41 1nqeA1 TRP 431 HB3 0.03 -0.04 -0.17 -0.04 3.23 3.01 1nqeA1 TRP 431 HD1 -0.01 0.15 -0.11 -0.04 7.22 7.21 1nqeA1 TRP 431 HE1 0.06 -0.06 -0.21 -0.04 10.20 9.95 1nqeA1 TRP 431 HE3 0.09 0.04 -0.27 -0.04 7.59 7.41 1nqeA1 TRP 431 HZ2 0.35 -0.01 -0.12 -0.04 7.44 7.62 1nqeA1 TRP 431 HZ3 0.18 0.02 -0.11 -0.04 7.13 7.17 1nqeA1 TRP 431 HH2 0.18 -0.01 -0.15 -0.04 7.19 7.17 1nqeA1 ARG 432 H 0.35 0.58 0.45 -0.55 8.46 9.28 1nqeA1 ARG 432 HA 0.11 0.24 0.87 -0.75 4.34 4.81 1nqeA1 ARG 432 HB2 -0.05 0.07 -0.03 -0.04 1.90 1.85 1nqeA1 ARG 432 HB3 0.07 -0.06 0.03 -0.04 1.80 1.80 1nqeA1 ARG 432 HG2 0.09 -0.04 -0.24 -0.04 1.67 1.43 1nqeA1 ARG 432 HG3 0.01 0.07 -0.03 -0.04 1.67 1.68 1nqeA1 ARG 432 HD2 -0.05 0.02 -0.09 -0.04 3.22 3.06 1nqeA1 ARG 432 HD3 0.00 -0.05 -0.11 -0.04 3.22 3.01 1nqeA1 ILE 433 H 0.37 0.65 0.47 -0.55 8.25 9.18 1nqeA1 ILE 433 HA 0.22 0.35 1.04 -0.75 4.18 5.04 1nqeA1 ILE 433 HB 0.26 -0.01 0.12 -0.04 1.89 2.22 1nqeA1 ILE 433 HG12 0.20 -0.03 -0.14 -0.04 1.49 1.47 1nqeA1 ILE 433 HG13 0.18 0.11 0.11 -0.04 1.21 1.57 1nqeA1 ILE 433 HG23 0.42 -0.02 0.13 -0.04 0.93 1.42 1nqeA1 ILE 433 HD13 0.10 -0.02 -0.01 -0.04 0.88 0.91 1nqeA1 SER 434 H 0.17 0.59 0.46 -0.55 8.46 9.14 1nqeA1 SER 434 HA 0.15 0.26 1.26 -0.75 4.49 5.40 1nqeA1 SER 434 HB2 0.18 -0.09 0.02 -0.04 3.95 4.01 1nqeA1 SER 434 HB3 0.12 0.07 -0.01 -0.04 3.93 4.07 1nqeA1 GLY 435 H 0.14 0.66 0.50 -0.55 8.43 9.18 1nqeA1 GLY 435 HA2 0.03 0.33 1.18 -0.51 4.01 5.03 1nqeA1 GLY 435 HA3 0.08 -0.04 0.48 -0.51 4.01 4.02 1nqeA1 TYR 436 H -0.29 0.58 0.41 -0.55 8.29 8.44 1nqeA1 TYR 436 HA 0.12 0.31 1.16 -0.75 4.56 5.39 1nqeA1 TYR 436 HB2 0.07 0.06 0.08 -0.04 3.06 3.23 1nqeA1 TYR 436 HB3 0.05 -0.02 -0.06 -0.04 2.98 2.91 1nqeA1 TYR 436 HD2 0.06 0.01 -0.30 -0.04 7.15 6.87 1nqeA1 TYR 436 HE2 0.04 0.05 -0.21 -0.04 6.85 6.69 1nqeA1 ARG 437 H 0.33 0.65 0.47 -0.55 8.46 9.35 1nqeA1 ARG 437 HA 0.16 0.34 0.99 -0.75 4.34 5.06 1nqeA1 ARG 437 HB2 0.06 -0.01 0.09 -0.04 1.90 2.00 1nqeA1 ARG 437 HB3 0.23 -0.07 0.22 -0.04 1.80 2.14 1nqeA1 ARG 437 HG2 0.21 0.00 -0.19 -0.04 1.67 1.65 1nqeA1 ARG 437 HG3 0.06 0.04 0.07 -0.04 1.67 1.80 1nqeA1 ARG 437 HD2 -0.16 -0.01 0.00 -0.04 3.22 3.01 1nqeA1 ARG 437 HD3 -0.43 -0.03 -0.02 -0.04 3.22 2.70 1nqeA1 ASN 438 H 0.21 0.65 0.34 -0.55 8.53 9.18 1nqeA1 ASN 438 HA 0.20 0.33 1.10 -0.75 4.76 5.63 1nqeA1 ASN 438 HB2 0.16 0.02 -0.12 -0.04 2.88 2.91 1nqeA1 ASN 438 HB3 0.16 -0.05 0.15 -0.04 2.79 3.01 1nqeA1 ASN 438 HD21 -0.01 -0.08 -0.24 -0.04 7.03 6.67 1nqeA1 ASN 438 HD22 0.03 0.07 -0.16 -0.04 7.74 7.64 1nqeA1 ASP 439 H 0.27 0.73 0.40 -0.55 8.40 9.25 1nqeA1 ASP 439 HA 0.15 0.20 1.12 -0.75 4.63 5.35 1nqeA1 ASP 439 HB2 0.37 -0.01 0.29 -0.04 2.71 3.31 1nqeA1 ASP 439 HB3 0.19 0.00 0.09 -0.04 2.70 2.94 1nqeA1 VAL 440 H 0.09 0.75 0.40 -0.55 8.24 8.93 1nqeA1 VAL 440 HA 0.04 0.31 1.18 -0.75 4.13 4.90 1nqeA1 VAL 440 HB 0.09 -0.14 0.12 -0.04 2.12 2.15 1nqeA1 VAL 440 HG13 0.07 0.00 -0.15 -0.04 0.97 0.86 1nqeA1 VAL 440 HG23 0.07 0.01 -0.22 -0.04 0.95 0.77 1nqeA1 SER 441 H 0.04 0.79 0.43 -0.55 8.46 9.17 1nqeA1 SER 441 HA 0.06 0.21 1.11 -0.75 4.49 5.10 1nqeA1 SER 441 HB2 0.05 -0.04 0.14 -0.04 3.95 4.06 1nqeA1 SER 441 HB3 0.07 0.01 -0.12 -0.04 3.93 3.84 1nqeA1 ASP 442 H 0.04 0.23 0.14 -0.55 8.40 8.26 1nqeA1 ASP 442 HA 0.04 -0.00 0.25 -0.75 4.63 4.16 1nqeA1 ASP 442 HB2 0.01 0.08 0.01 -0.04 2.71 2.76 1nqeA1 ASP 442 HB3 0.00 0.06 0.19 -0.04 2.70 2.91 1nqeA1 LEU 443 H 0.06 0.44 -0.22 -0.55 8.37 8.10 1nqeA1 LEU 443 HA 0.07 0.07 0.37 -0.75 4.35 4.11 1nqeA1 LEU 443 HB2 0.07 -0.15 -0.06 -0.04 1.64 1.46 1nqeA1 LEU 443 HB3 0.07 0.04 -0.14 -0.04 1.64 1.57 1nqeA1 LEU 443 HG 0.08 0.07 -0.35 -0.04 1.64 1.40 1nqeA1 LEU 443 HD13 0.07 -0.03 -0.32 -0.04 0.93 0.61 1nqeA1 LEU 443 HD23 0.16 0.01 -0.11 -0.04 0.89 0.91 1nqeA1 ILE 444 H 0.05 0.11 0.16 -0.55 8.25 8.02 1nqeA1 ILE 444 HA 0.09 0.29 0.51 -0.75 4.18 4.32 1nqeA1 ILE 444 HB -0.02 -0.07 0.18 -0.04 1.89 1.94 1nqeA1 ILE 444 HG12 0.00 0.03 -0.10 -0.04 1.49 1.38 1nqeA1 ILE 444 HG13 0.01 0.06 0.04 -0.04 1.21 1.28 1nqeA1 ILE 444 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1nqeA1 ILE 444 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.79 1nqeA1 ASP 445 H 0.19 0.76 0.44 -0.55 8.40 9.24 1nqeA1 ASP 445 HA 0.25 0.15 1.00 -0.75 4.63 5.28 1nqeA1 ASP 445 HB2 0.12 0.01 -0.00 -0.04 2.71 2.79 1nqeA1 ASP 445 HB3 0.12 0.05 0.01 -0.04 2.70 2.83 1nqeA1 TYR 446 H 0.22 0.11 0.12 -0.55 8.29 8.20 1nqeA1 TYR 446 HA -0.38 0.17 0.44 -0.75 4.56 4.03 1nqeA1 TYR 446 HB2 -0.58 0.02 0.01 -0.04 3.06 2.46 1nqeA1 TYR 446 HB3 -0.17 -0.04 0.08 -0.04 2.98 2.81 1nqeA1 TYR 446 HD2 -0.51 -0.01 -0.23 -0.04 7.15 6.35 1nqeA1 TYR 446 HE2 -0.43 0.05 -0.18 -0.04 6.85 6.25 1nqeA1 ASP 447 H -0.42 0.72 0.27 -0.55 8.40 8.42 1nqeA1 ASP 447 HA -0.14 0.11 0.87 -0.75 4.63 4.72 1nqeA1 ASP 447 HB2 0.05 0.12 0.07 -0.04 2.71 2.91 1nqeA1 ASP 447 HB3 0.09 0.07 0.24 -0.04 2.70 3.06 1nqeA1 ASP 448 H -0.16 0.24 0.10 -0.55 8.40 8.02 1nqeA1 ASP 448 HA -0.41 0.12 0.45 -0.75 4.63 4.04 1nqeA1 ASP 448 HB2 -0.05 0.06 0.06 -0.04 2.71 2.74 1nqeA1 ASP 448 HB3 0.06 0.03 0.05 -0.04 2.70 2.79 1nqeA1 HIS 449 H 0.07 -0.00 -0.23 -0.55 8.41 7.70 1nqeA1 HIS 449 HA -0.05 0.09 0.39 -0.75 4.63 4.31 1nqeA1 HIS 449 HB2 -0.10 -0.05 0.05 -0.04 3.26 3.12 1nqeA1 HIS 449 HB3 -0.06 0.07 -0.03 -0.04 3.20 3.14 1nqeA1 HIS 449 HD2 -0.04 0.03 0.01 -0.04 6.97 6.93 1nqeA1 HIS 449 HE1 -0.04 0.01 0.01 -0.04 7.75 7.68 1nqeA1 THR 450 H -0.02 0.08 -0.23 -0.55 8.28 7.56 1nqeA1 THR 450 HA 0.05 0.25 0.84 -0.75 4.39 4.77 1nqeA1 THR 450 HB 0.12 0.06 0.09 -0.04 4.32 4.56 1nqeA1 THR 450 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.05 1nqeA1 LEU 451 H -0.17 0.16 -0.09 -0.55 8.37 7.73 1nqeA1 LEU 451 HA -0.11 -0.05 0.32 -0.75 4.35 3.75 1nqeA1 LEU 451 HB2 0.12 0.26 0.15 -0.04 1.64 2.12 1nqeA1 LEU 451 HB3 0.20 -0.05 0.21 -0.04 1.64 1.96 1nqeA1 LEU 451 HG 0.09 -0.03 -0.02 -0.04 1.64 1.63 1nqeA1 LEU 451 HD13 0.07 -0.01 0.01 -0.04 0.93 0.95 1nqeA1 LEU 451 HD23 0.05 -0.02 -0.29 -0.04 0.89 0.59 1nqeA1 LYS 452 H -0.12 0.05 -0.13 -0.55 8.42 7.67 1nqeA1 LYS 452 HA 0.06 0.35 0.80 -0.75 4.32 4.77 1nqeA1 LYS 452 HB2 -0.02 -0.19 -0.11 -0.04 1.87 1.51 1nqeA1 LYS 452 HB3 -0.37 0.12 -0.09 -0.04 1.79 1.42 1nqeA1 LYS 452 HG2 0.03 0.23 -0.08 -0.04 1.46 1.60 1nqeA1 LYS 452 HG3 0.08 0.11 -0.30 -0.04 1.46 1.31 1nqeA1 LYS 452 HD2 0.08 -0.02 -0.03 -0.04 1.69 1.68 1nqeA1 LYS 452 HD3 0.09 -0.13 -0.06 -0.04 1.68 1.54 1nqeA1 LYS 452 HE2 -0.10 0.11 0.04 -0.04 2.99 2.99 1nqeA1 LYS 452 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 1nqeA1 TYR 453 H 0.04 0.57 0.17 -0.55 8.29 8.53 1nqeA1 TYR 453 HA 0.02 0.07 0.54 -0.75 4.56 4.44 1nqeA1 TYR 453 HB2 -0.05 0.19 0.14 -0.04 3.06 3.29 1nqeA1 TYR 453 HB3 -0.03 -0.05 -0.11 -0.04 2.98 2.76 1nqeA1 TYR 453 HD2 0.09 0.08 -0.34 -0.04 7.15 6.93 1nqeA1 TYR 453 HE2 0.11 -0.03 -0.14 -0.04 6.85 6.75 1nqeA1 TYR 454 H 0.25 0.59 0.31 -0.55 8.29 8.89 1nqeA1 TYR 454 HA 0.06 0.16 0.66 -0.75 4.56 4.68 1nqeA1 TYR 454 HB2 0.02 -0.04 -0.03 -0.04 3.06 2.97 1nqeA1 TYR 454 HB3 0.02 0.08 0.02 -0.04 2.98 3.06 1nqeA1 TYR 454 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.05 1nqeA1 TYR 454 HE2 -0.03 -0.06 -0.06 -0.04 6.85 6.66 1nqeA1 ASN 455 H 0.15 0.15 0.13 -0.55 8.53 8.42 1nqeA1 ASN 455 HA 0.08 0.18 0.49 -0.75 4.76 4.75 1nqeA1 ASN 455 HB2 0.07 -0.02 0.19 -0.04 2.88 3.08 1nqeA1 ASN 455 HB3 0.04 -0.04 0.01 -0.04 2.79 2.77 1nqeA1 ASN 455 HD21 -0.02 0.43 0.01 -0.04 7.03 7.41 1nqeA1 ASN 455 HD22 0.01 0.43 0.01 -0.04 7.74 8.15 1nqeA1 GLU 456 H 0.07 0.46 0.15 -0.55 8.60 8.74 1nqeA1 GLU 456 HA 0.04 0.04 0.30 -0.75 4.29 3.92 1nqeA1 GLU 456 HB2 0.01 -0.02 0.15 -0.04 2.09 2.18 1nqeA1 GLU 456 HB3 0.05 0.10 -0.42 -0.04 1.99 1.68 1nqeA1 GLU 456 HG2 0.06 -0.00 -0.08 -0.04 2.34 2.27 1nqeA1 GLU 456 HG3 0.03 -0.03 -0.38 -0.04 2.34 1.92 1nqeA1 GLY 457 H 0.07 0.30 0.20 -0.55 8.43 8.46 1nqeA1 GLY 457 HA2 0.04 0.06 0.31 -0.51 4.01 3.91 1nqeA1 GLY 457 HA3 0.06 0.02 0.32 -0.51 4.01 3.90 1nqeA1 LYS 458 H 0.04 0.16 0.30 -0.55 8.42 8.37 1nqeA1 LYS 458 HA 0.06 0.32 0.95 -0.75 4.32 4.89 1nqeA1 LYS 458 HB2 0.04 -0.14 0.08 -0.04 1.87 1.81 1nqeA1 LYS 458 HB3 0.05 0.10 0.13 -0.04 1.79 2.04 1nqeA1 LYS 458 HG2 0.05 -0.01 0.14 -0.04 1.46 1.60 1nqeA1 LYS 458 HG3 0.04 0.07 -0.21 -0.04 1.46 1.32 1nqeA1 LYS 458 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1nqeA1 LYS 458 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1nqeA1 LYS 458 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 1nqeA1 LYS 458 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1nqeA1 ALA 459 H 0.07 0.70 0.44 -0.55 8.40 9.06 1nqeA1 ALA 459 HA 0.04 0.03 1.05 -0.75 4.34 4.71 1nqeA1 ALA 459 HB3 0.06 0.00 0.03 -0.04 1.41 1.46 1nqeA1 ARG 460 H 0.04 0.69 0.32 -0.55 8.46 8.96 1nqeA1 ARG 460 HA 0.09 0.30 1.09 -0.75 4.34 5.06 1nqeA1 ARG 460 HB2 0.05 -0.01 0.00 -0.04 1.90 1.90 1nqeA1 ARG 460 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 1nqeA1 ARG 460 HG2 0.04 0.04 -0.24 -0.04 1.67 1.46 1nqeA1 ARG 460 HG3 0.06 0.00 0.01 -0.04 1.67 1.70 1nqeA1 ARG 460 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1nqeA1 ARG 460 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1nqeA1 ILE 461 H 0.11 0.65 0.36 -0.55 8.25 8.81 1nqeA1 ILE 461 HA 0.04 0.31 1.11 -0.75 4.18 4.89 1nqeA1 ILE 461 HB 0.17 -0.05 0.14 -0.04 1.89 2.10 1nqeA1 ILE 461 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.39 1nqeA1 ILE 461 HG13 0.08 -0.13 -0.28 -0.04 1.21 0.84 1nqeA1 ILE 461 HG23 0.15 0.06 -0.23 -0.04 0.93 0.87 1nqeA1 ILE 461 HD13 0.11 0.03 -0.25 -0.04 0.88 0.73 1nqeA1 LYS 462 H 0.00 0.60 0.26 -0.55 8.42 8.73 1nqeA1 LYS 462 HA -0.05 0.30 1.05 -0.75 4.32 4.87 1nqeA1 LYS 462 HB2 0.05 -0.03 0.20 -0.04 1.87 2.05 1nqeA1 LYS 462 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1nqeA1 LYS 462 HG2 0.01 0.03 0.07 -0.04 1.46 1.54 1nqeA1 LYS 462 HG3 0.02 -0.04 -0.21 -0.04 1.46 1.19 1nqeA1 LYS 462 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1nqeA1 LYS 462 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1nqeA1 LYS 462 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1nqeA1 LYS 462 HE3 0.01 0.02 -0.06 -0.04 2.99 2.93 1nqeA1 GLY 463 H -0.53 0.69 0.41 -0.55 8.43 8.45 1nqeA1 GLY 463 HA2 -0.09 0.23 1.06 -0.51 4.01 4.70 1nqeA1 GLY 463 HA3 -0.90 0.01 0.32 -0.51 4.01 2.93 1nqeA1 VAL 464 H 0.04 0.66 0.48 -0.55 8.24 8.87 1nqeA1 VAL 464 HA 0.04 0.38 1.12 -0.75 4.13 4.92 1nqeA1 VAL 464 HB 0.16 -0.10 0.15 -0.04 2.12 2.29 1nqeA1 VAL 464 HG13 0.14 0.01 -0.06 -0.04 0.97 1.02 1nqeA1 VAL 464 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1nqeA1 GLU 465 H 0.17 0.60 0.42 -0.55 8.60 9.25 1nqeA1 GLU 465 HA 0.11 0.25 1.12 -0.75 4.29 5.02 1nqeA1 GLU 465 HB2 0.19 -0.01 -0.03 -0.04 2.09 2.19 1nqeA1 GLU 465 HB3 0.17 -0.03 0.13 -0.04 1.99 2.22 1nqeA1 GLU 465 HG2 0.10 0.03 -0.30 -0.04 2.34 2.12 1nqeA1 GLU 465 HG3 0.08 -0.02 -0.03 -0.04 2.34 2.32 1nqeA1 ALA 466 H 0.19 0.74 0.46 -0.55 8.40 9.24 1nqeA1 ALA 466 HA 0.19 0.32 1.25 -0.75 4.34 5.34 1nqeA1 ALA 466 HB3 0.20 -0.02 0.11 -0.04 1.41 1.66 1nqeA1 THR 467 H 0.19 0.74 0.51 -0.55 8.28 9.17 1nqeA1 THR 467 HA 0.12 0.30 1.31 -0.75 4.39 5.37 1nqeA1 THR 467 HB 0.09 0.06 0.10 -0.04 4.32 4.52 1nqeA1 THR 467 HG23 0.07 -0.02 -0.14 -0.04 1.22 1.09 1nqeA1 ALA 468 H 0.11 0.63 0.47 -0.55 8.40 9.07 1nqeA1 ALA 468 HA 0.23 0.34 0.88 -0.75 4.34 5.03 1nqeA1 ALA 468 HB3 0.26 -0.02 -0.05 -0.04 1.41 1.56 1nqeA1 ASN 469 H 0.23 0.57 0.45 -0.55 8.53 9.23 1nqeA1 ASN 469 HA 0.02 0.31 0.85 -0.75 4.76 5.18 1nqeA1 ASN 469 HB2 0.04 0.04 0.26 -0.04 2.88 3.18 1nqeA1 ASN 469 HB3 0.05 -0.00 0.11 -0.04 2.79 2.91 1nqeA1 ASN 469 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 1nqeA1 ASN 469 HD22 0.07 -0.01 -0.07 -0.04 7.74 7.69 1nqeA1 PHE 470 H -0.17 0.57 0.46 -0.55 8.34 8.65 1nqeA1 PHE 470 HA 0.08 0.14 0.79 -0.75 4.62 4.88 1nqeA1 PHE 470 HB2 0.07 0.09 0.08 -0.04 3.15 3.35 1nqeA1 PHE 470 HB3 0.08 0.04 0.01 -0.04 3.06 3.14 1nqeA1 PHE 470 HD2 0.04 0.04 -0.39 -0.04 7.28 6.93 1nqeA1 PHE 470 HE2 -0.24 -0.01 -0.15 -0.04 7.38 6.93 1nqeA1 PHE 470 HZ -0.08 -0.02 -0.10 -0.04 7.32 7.08 1nqeA1 ASP 471 H 0.24 0.21 0.28 -0.55 8.40 8.58 1nqeA1 ASP 471 HA 0.16 0.29 1.18 -0.75 4.63 5.51 1nqeA1 ASP 471 HB2 0.12 -0.09 0.12 -0.04 2.71 2.82 1nqeA1 ASP 471 HB3 0.11 0.20 0.02 -0.04 2.70 2.99 1nqeA1 THR 472 H 0.23 0.67 0.14 -0.55 8.28 8.77 1nqeA1 THR 472 HA 0.15 0.09 0.65 -0.75 4.39 4.53 1nqeA1 THR 472 HB 0.13 -0.03 0.08 -0.04 4.32 4.46 1nqeA1 THR 472 HG23 0.22 0.01 -0.14 -0.04 1.22 1.26 1nqeA1 GLY 473 H 0.08 0.12 0.03 -0.55 8.43 8.12 1nqeA1 GLY 473 HA2 0.05 0.01 0.36 -0.51 4.01 3.92 1nqeA1 GLY 473 HA3 0.04 0.08 0.53 -0.51 4.01 4.15 1nqeA1 PRO 474 HA 0.08 0.07 0.37 -0.51 4.44 4.45 1nqeA1 PRO 474 HB2 0.14 0.03 0.17 -0.04 2.28 2.58 1nqeA1 PRO 474 HB3 0.08 0.00 0.16 -0.04 2.02 2.22 1nqeA1 PRO 474 HG2 -0.02 0.04 0.06 -0.04 2.03 2.08 1nqeA1 PRO 474 HG3 0.02 0.01 0.12 -0.04 2.03 2.13 1nqeA1 PRO 474 HD2 0.01 0.22 0.32 -0.04 3.68 4.19 1nqeA1 PRO 474 HD3 0.03 0.03 0.27 -0.04 3.65 3.94 1nqeA1 LEU 475 H 0.06 0.45 -0.32 -0.55 8.37 8.02 1nqeA1 LEU 475 HA 0.12 0.29 0.92 -0.75 4.35 4.93 1nqeA1 LEU 475 HB2 0.07 -0.08 0.09 -0.04 1.64 1.69 1nqeA1 LEU 475 HB3 -0.18 0.01 0.02 -0.04 1.64 1.44 1nqeA1 LEU 475 HG -0.05 0.08 0.10 -0.04 1.64 1.73 1nqeA1 LEU 475 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.77 1nqeA1 LEU 475 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.32 1nqeA1 THR 476 H 0.04 0.72 0.46 -0.55 8.28 8.95 1nqeA1 THR 476 HA -0.04 0.19 1.09 -0.75 4.39 4.87 1nqeA1 THR 476 HB 0.05 -0.04 0.19 -0.04 4.32 4.47 1nqeA1 THR 476 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 1nqeA1 HIS 477 H -0.18 0.69 0.44 -0.55 8.41 8.82 1nqeA1 HIS 477 HA -0.04 0.28 1.07 -0.75 4.63 5.18 1nqeA1 HIS 477 HB2 -1.77 -0.02 0.13 -0.04 3.26 1.56 1nqeA1 HIS 477 HB3 -0.54 -0.02 0.01 -0.04 3.20 2.60 1nqeA1 HIS 477 HD2 -0.19 0.09 -0.18 -0.04 6.97 6.65 1nqeA1 HIS 477 HE1 0.06 -0.03 -0.08 -0.04 7.75 7.66 1nqeA1 THR 478 H -0.11 0.57 0.42 -0.55 8.28 8.61 1nqeA1 THR 478 HA -0.08 0.24 1.12 -0.75 4.39 4.91 1nqeA1 THR 478 HB 0.02 -0.07 0.23 -0.04 4.32 4.46 1nqeA1 THR 478 HG23 0.05 0.01 -0.00 -0.04 1.22 1.23 1nqeA1 VAL 479 H -0.06 0.68 0.45 -0.55 8.24 8.76 1nqeA1 VAL 479 HA -0.20 0.36 1.29 -0.75 4.13 4.83 1nqeA1 VAL 479 HB -0.79 -0.08 -0.09 -0.04 2.12 1.11 1nqeA1 VAL 479 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 1nqeA1 VAL 479 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 1nqeA1 SER 480 H 0.03 0.64 0.52 -0.55 8.46 9.11 1nqeA1 SER 480 HA 0.11 0.29 0.81 -0.75 4.49 4.94 1nqeA1 SER 480 HB2 0.07 -0.01 0.18 -0.04 3.95 4.15 1nqeA1 SER 480 HB3 0.05 0.02 -0.06 -0.04 3.93 3.90 1nqeA1 TYR 481 H 0.18 0.64 0.48 -0.55 8.29 9.04 1nqeA1 TYR 481 HA 0.08 0.31 1.08 -0.75 4.56 5.29 1nqeA1 TYR 481 HB2 0.08 -0.00 0.03 -0.04 3.06 3.12 1nqeA1 TYR 481 HB3 0.07 -0.04 0.16 -0.04 2.98 3.13 1nqeA1 TYR 481 HD2 0.09 -0.02 -0.07 -0.04 7.15 7.10 1nqeA1 TYR 481 HE2 0.10 -0.05 -0.09 -0.04 6.85 6.77 1nqeA1 ASP 482 H -0.50 0.58 0.40 -0.55 8.40 8.33 1nqeA1 ASP 482 HA -0.18 0.33 1.09 -0.75 4.63 5.12 1nqeA1 ASP 482 HB2 -0.12 -0.01 0.12 -0.04 2.71 2.66 1nqeA1 ASP 482 HB3 -0.06 0.05 -0.03 -0.04 2.70 2.62 1nqeA1 TYR 483 H -0.03 0.59 0.41 -0.55 8.29 8.71 1nqeA1 TYR 483 HA -0.12 0.35 1.01 -0.75 4.56 5.05 1nqeA1 TYR 483 HB2 0.18 -0.02 0.11 -0.04 3.06 3.30 1nqeA1 TYR 483 HB3 0.04 -0.08 0.25 -0.04 2.98 3.16 1nqeA1 TYR 483 HD2 0.03 -0.06 -0.07 -0.04 7.15 7.01 1nqeA1 TYR 483 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.74 1nqeA1 VAL 484 H -0.43 0.68 0.23 -0.55 8.24 8.18 1nqeA1 VAL 484 HA -0.14 0.12 0.89 -0.75 4.13 4.24 1nqeA1 VAL 484 HB -0.13 0.18 0.10 -0.04 2.12 2.22 1nqeA1 VAL 484 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 1nqeA1 VAL 484 HG23 0.02 -0.03 -0.35 -0.04 0.95 0.55 1nqeA1 ASP 485 H -0.23 0.78 0.26 -0.55 8.40 8.67 1nqeA1 ASP 485 HA -0.24 0.14 0.92 -0.75 4.63 4.69 1nqeA1 ASP 485 HB2 -0.21 -0.02 0.10 -0.04 2.71 2.54 1nqeA1 ASP 485 HB3 -0.01 0.05 0.33 -0.04 2.70 3.03 1nqeA1 ALA 486 H -0.12 0.29 -0.03 -0.55 8.40 7.99 1nqeA1 ALA 486 HA -0.01 0.17 0.85 -0.75 4.34 4.60 1nqeA1 ALA 486 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1nqeA1 ARG 487 H 0.00 0.60 0.32 -0.55 8.46 8.83 1nqeA1 ARG 487 HA -0.03 0.17 0.87 -0.75 4.34 4.60 1nqeA1 ARG 487 HB2 0.00 0.08 -0.01 -0.04 1.90 1.93 1nqeA1 ARG 487 HB3 -0.00 0.05 -0.32 -0.04 1.80 1.48 1nqeA1 ARG 487 HG2 -0.04 0.01 -0.47 -0.04 1.67 1.13 1nqeA1 ARG 487 HG3 -0.03 -0.02 -0.49 -0.04 1.67 1.09 1nqeA1 ARG 487 HD2 -0.00 -0.03 -0.14 -0.04 3.22 3.00 1nqeA1 ARG 487 HD3 -0.01 0.15 -0.29 -0.04 3.22 3.03 1nqeA1 ASN 488 H -0.00 0.73 0.22 -0.55 8.53 8.93 1nqeA1 ASN 488 HA 0.02 0.15 0.86 -0.75 4.76 5.04 1nqeA1 ASN 488 HB2 0.01 0.11 0.20 -0.04 2.88 3.16 1nqeA1 ASN 488 HB3 0.01 -0.11 0.27 -0.04 2.79 2.92 1nqeA1 ASN 488 HD21 0.03 0.02 0.07 -0.04 7.03 7.11 1nqeA1 ASN 488 HD22 0.02 0.09 0.07 -0.04 7.74 7.88 1nqeA1 ALA 489 H 0.03 0.56 0.20 -0.55 8.40 8.64 1nqeA1 ALA 489 HA 0.02 0.14 0.32 -0.75 4.34 4.07 1nqeA1 ALA 489 HB3 0.04 0.00 -0.14 -0.04 1.41 1.26 1nqeA1 ILE 490 H 0.02 0.00 -0.23 -0.55 8.25 7.50 1nqeA1 ILE 490 HA 0.02 0.22 0.71 -0.75 4.18 4.37 1nqeA1 ILE 490 HB 0.02 -0.08 0.12 -0.04 1.89 1.91 1nqeA1 ILE 490 HG12 0.03 -0.12 0.08 -0.04 1.49 1.44 1nqeA1 ILE 490 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 1nqeA1 ILE 490 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1nqeA1 ILE 490 HD13 0.02 0.05 -0.03 -0.04 0.88 0.88 1nqeA1 THR 491 H 0.02 -0.02 -0.04 -0.55 8.28 7.69 1nqeA1 THR 491 HA 0.01 0.21 0.67 -0.75 4.39 4.53 1nqeA1 THR 491 HB 0.01 -0.01 0.04 -0.04 4.32 4.33 1nqeA1 THR 491 HG23 0.01 -0.13 0.03 -0.04 1.22 1.09 1nqeA1 ASP 492 H 0.01 0.16 -0.24 -0.55 8.40 7.79 1nqeA1 ASP 492 HA 0.01 0.09 0.24 -0.75 4.63 4.22 1nqeA1 ASP 492 HB2 0.01 -0.01 -0.21 -0.04 2.71 2.46 1nqeA1 ASP 492 HB3 0.00 0.12 0.18 -0.04 2.70 2.97 1nqeA1 THR 493 H 0.00 -0.05 -0.16 -0.55 8.28 7.53 1nqeA1 THR 493 HA -0.01 0.26 0.87 -0.75 4.39 4.76 1nqeA1 THR 493 HB 0.01 0.11 0.02 -0.04 4.32 4.41 1nqeA1 THR 493 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1nqeA1 PRO 494 HA -0.07 0.19 0.59 -0.51 4.44 4.64 1nqeA1 PRO 494 HB2 -0.15 -0.03 0.05 -0.04 2.28 2.10 1nqeA1 PRO 494 HB3 -0.19 0.08 0.14 -0.04 2.02 2.01 1nqeA1 PRO 494 HG2 -0.14 0.00 0.09 -0.04 2.03 1.94 1nqeA1 PRO 494 HG3 -0.10 0.05 0.09 -0.04 2.03 2.03 1nqeA1 PRO 494 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1nqeA1 PRO 494 HD3 -0.03 0.24 0.27 -0.04 3.65 4.09 1nqeA1 LEU 495 H -0.07 0.70 0.38 -0.55 8.37 8.83 1nqeA1 LEU 495 HA -0.03 -0.01 0.63 -0.75 4.35 4.18 1nqeA1 LEU 495 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.56 1nqeA1 LEU 495 HB3 -0.06 -0.00 0.01 -0.04 1.64 1.55 1nqeA1 LEU 495 HG -0.02 -0.02 -0.40 -0.04 1.64 1.15 1nqeA1 LEU 495 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 1nqeA1 LEU 495 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.76 1nqeA1 LEU 496 H -0.04 0.05 0.13 -0.55 8.37 7.97 1nqeA1 LEU 496 HA -0.04 0.15 0.60 -0.75 4.35 4.31 1nqeA1 LEU 496 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.61 1nqeA1 LEU 496 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.55 1nqeA1 LEU 496 HG 0.03 0.01 -0.34 -0.04 1.64 1.29 1nqeA1 LEU 496 HD13 0.03 0.02 -0.14 -0.04 0.93 0.80 1nqeA1 LEU 496 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.72 1nqeA1 ARG 497 H -0.05 0.74 0.36 -0.55 8.46 8.95 1nqeA1 ARG 497 HA -0.07 0.03 0.33 -0.75 4.34 3.87 1nqeA1 ARG 497 HB2 -0.34 0.25 0.06 -0.04 1.90 1.83 1nqeA1 ARG 497 HB3 -0.13 -0.03 0.11 -0.04 1.80 1.71 1nqeA1 ARG 497 HG2 0.07 -0.02 0.01 -0.04 1.67 1.69 1nqeA1 ARG 497 HG3 0.02 -0.09 -0.19 -0.04 1.67 1.37 1nqeA1 ARG 497 HD2 0.25 -0.01 -0.08 -0.04 3.22 3.35 1nqeA1 ARG 497 HD3 0.13 -0.03 -0.07 -0.04 3.22 3.22 1nqeA1 ARG 498 H -0.24 0.17 -0.43 -0.55 8.46 7.41 1nqeA1 ARG 498 HA -0.30 0.19 1.00 -0.75 4.34 4.47 1nqeA1 ARG 498 HB2 -0.23 0.03 -0.08 -0.04 1.90 1.58 1nqeA1 ARG 498 HB3 -0.19 0.07 -0.16 -0.04 1.80 1.48 1nqeA1 ARG 498 HG2 -0.27 -0.04 -0.20 -0.04 1.67 1.12 1nqeA1 ARG 498 HG3 -0.82 0.03 -0.26 -0.04 1.67 0.58 1nqeA1 ARG 498 HD2 -0.92 0.01 -0.26 -0.04 3.22 2.01 1nqeA1 ARG 498 HD3 -0.33 0.01 -0.40 -0.04 3.22 2.46 1nqeA1 ALA 499 H -0.11 0.12 0.06 -0.55 8.40 7.93 1nqeA1 ALA 499 HA -0.10 0.37 0.69 -0.75 4.34 4.55 1nqeA1 ALA 499 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.28 1nqeA1 LYS 500 H -0.11 0.29 0.26 -0.55 8.42 8.30 1nqeA1 LYS 500 HA -0.21 0.31 0.65 -0.75 4.32 4.31 1nqeA1 LYS 500 HB2 -0.17 0.03 0.21 -0.04 1.87 1.90 1nqeA1 LYS 500 HB3 -0.09 -0.08 0.11 -0.04 1.79 1.69 1nqeA1 LYS 500 HG2 -0.49 -0.12 0.09 -0.04 1.46 0.89 1nqeA1 LYS 500 HG3 -0.28 0.07 0.18 -0.04 1.46 1.39 1nqeA1 LYS 500 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.56 1nqeA1 LYS 500 HD3 -0.21 -0.03 -0.00 -0.04 1.68 1.39 1nqeA1 LYS 500 HE2 -0.15 0.04 0.06 -0.04 2.99 2.90 1nqeA1 LYS 500 HE3 -0.04 -0.04 0.03 -0.04 2.99 2.90 1nqeA1 GLN 501 H -0.04 0.08 0.01 -0.55 8.47 7.98 1nqeA1 GLN 501 HA -0.07 0.51 1.17 -0.75 4.36 5.22 1nqeA1 GLN 501 HB2 0.22 -0.13 0.07 -0.04 2.15 2.27 1nqeA1 GLN 501 HB3 0.27 0.04 0.08 -0.04 2.02 2.37 1nqeA1 GLN 501 HG2 0.19 0.18 -0.12 -0.04 2.40 2.60 1nqeA1 GLN 501 HG3 0.10 -0.12 -0.25 -0.04 2.39 2.08 1nqeA1 GLN 501 HE21 0.17 0.00 -0.02 -0.04 6.97 7.07 1nqeA1 GLN 501 HE22 0.16 -0.03 -0.03 -0.04 7.69 7.75 1nqeA1 GLN 502 H -0.13 0.52 0.39 -0.55 8.47 8.70 1nqeA1 GLN 502 HA 0.03 0.28 0.82 -0.75 4.36 4.73 1nqeA1 GLN 502 HB2 -0.07 -0.09 0.05 -0.04 2.15 2.00 1nqeA1 GLN 502 HB3 -0.04 0.08 -0.01 -0.04 2.02 2.00 1nqeA1 GLN 502 HG2 -0.11 -0.01 0.27 -0.04 2.40 2.51 1nqeA1 GLN 502 HG3 -0.08 -0.05 -0.28 -0.04 2.39 1.94 1nqeA1 GLN 502 HE21 -0.02 0.45 -0.15 -0.04 6.97 7.21 1nqeA1 GLN 502 HE22 -0.04 -0.09 -0.20 -0.04 7.69 7.32 1nqeA1 VAL 503 H 0.12 0.53 0.41 -0.55 8.24 8.76 1nqeA1 VAL 503 HA 0.19 0.31 1.20 -0.75 4.13 5.08 1nqeA1 VAL 503 HB 0.29 -0.12 0.13 -0.04 2.12 2.38 1nqeA1 VAL 503 HG13 0.26 0.02 -0.04 -0.04 0.97 1.17 1nqeA1 VAL 503 HG23 0.31 -0.01 -0.08 -0.04 0.95 1.12 1nqeA1 LYS 504 H 0.11 0.67 0.44 -0.55 8.42 9.08 1nqeA1 LYS 504 HA -0.01 0.26 1.08 -0.75 4.32 4.89 1nqeA1 LYS 504 HB2 0.00 -0.06 0.08 -0.04 1.87 1.85 1nqeA1 LYS 504 HB3 -0.05 0.08 0.07 -0.04 1.79 1.85 1nqeA1 LYS 504 HG2 -0.08 0.03 -0.12 -0.04 1.46 1.25 1nqeA1 LYS 504 HG3 -0.01 -0.17 -0.54 -0.04 1.46 0.69 1nqeA1 LYS 504 HD2 -0.02 -0.10 -0.38 -0.04 1.69 1.15 1nqeA1 LYS 504 HD3 -0.07 0.07 -0.23 -0.04 1.68 1.41 1nqeA1 LYS 504 HE2 -0.07 -0.07 -0.05 -0.04 2.99 2.76 1nqeA1 LYS 504 HE3 -0.03 -0.20 -0.15 -0.04 2.99 2.56 1nqeA1 TYR 505 H 0.11 0.62 0.41 -0.55 8.29 8.88 1nqeA1 TYR 505 HA 0.07 0.27 1.16 -0.75 4.56 5.31 1nqeA1 TYR 505 HB2 0.13 -0.06 -0.22 -0.04 3.06 2.87 1nqeA1 TYR 505 HB3 0.07 -0.08 0.08 -0.04 2.98 3.01 1nqeA1 TYR 505 HD2 0.08 0.00 -0.21 -0.04 7.15 6.99 1nqeA1 TYR 505 HE2 0.18 0.01 -0.05 -0.04 6.85 6.94 1nqeA1 GLN 506 H 0.05 0.63 0.47 -0.55 8.47 9.08 1nqeA1 GLN 506 HA 0.18 0.28 1.20 -0.75 4.36 5.26 1nqeA1 GLN 506 HB2 0.01 0.01 0.04 -0.04 2.15 2.16 1nqeA1 GLN 506 HB3 0.09 -0.00 0.21 -0.04 2.02 2.27 1nqeA1 GLN 506 HG2 0.29 -0.03 -0.06 -0.04 2.40 2.55 1nqeA1 GLN 506 HG3 0.20 -0.00 -0.22 -0.04 2.39 2.34 1nqeA1 GLN 506 HE21 0.23 -0.03 -0.22 -0.04 6.97 6.90 1nqeA1 GLN 506 HE22 0.28 0.00 -0.12 -0.04 7.69 7.81 1nqeA1 LEU 507 H 0.26 0.61 0.40 -0.55 8.37 9.09 1nqeA1 LEU 507 HA 0.12 0.36 1.14 -0.75 4.35 5.21 1nqeA1 LEU 507 HB2 0.24 -0.02 -0.06 -0.04 1.64 1.76 1nqeA1 LEU 507 HB3 0.34 -0.06 0.19 -0.04 1.64 2.08 1nqeA1 LEU 507 HG 0.42 -0.00 -0.25 -0.04 1.64 1.77 1nqeA1 LEU 507 HD13 -0.20 0.05 -0.02 -0.04 0.93 0.72 1nqeA1 LEU 507 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1nqeA1 ASP 508 H 0.14 0.63 0.44 -0.55 8.40 9.06 1nqeA1 ASP 508 HA 0.22 0.34 1.34 -0.75 4.63 5.78 1nqeA1 ASP 508 HB2 0.12 -0.07 0.14 -0.04 2.71 2.86 1nqeA1 ASP 508 HB3 0.10 0.03 0.09 -0.04 2.70 2.89 1nqeA1 TRP 509 H -0.04 0.64 0.44 -0.55 7.97 8.47 1nqeA1 TRP 509 HA 0.06 0.17 0.47 -0.75 4.62 4.56 1nqeA1 TRP 509 HB2 0.04 0.07 0.08 -0.04 3.23 3.38 1nqeA1 TRP 509 HB3 0.02 0.04 -0.05 -0.04 3.23 3.21 1nqeA1 TRP 509 HD1 0.04 0.09 -0.35 -0.04 7.22 6.96 1nqeA1 TRP 509 HE1 -0.30 -0.05 -0.11 -0.04 10.20 9.69 1nqeA1 TRP 509 HE3 0.06 -0.06 -0.55 -0.04 7.59 6.99 1nqeA1 TRP 509 HZ2 -0.66 -0.02 -0.06 -0.04 7.44 6.66 1nqeA1 TRP 509 HZ3 0.09 0.04 -0.14 -0.04 7.13 7.07 1nqeA1 TRP 509 HH2 -0.08 -0.01 -0.08 -0.04 7.19 6.98 1nqeA1 GLN 510 H 0.26 0.29 0.26 -0.55 8.47 8.74 1nqeA1 GLN 510 HA 0.08 0.38 1.10 -0.75 4.36 5.17 1nqeA1 GLN 510 HB2 0.09 0.01 0.03 -0.04 2.15 2.23 1nqeA1 GLN 510 HB3 0.06 -0.03 -0.13 -0.04 2.02 1.88 1nqeA1 GLN 510 HG2 0.00 0.01 -0.10 -0.04 2.40 2.27 1nqeA1 GLN 510 HG3 -0.02 -0.01 -0.08 -0.04 2.39 2.24 1nqeA1 GLN 510 HE21 0.03 0.02 -0.12 -0.04 6.97 6.86 1nqeA1 GLN 510 HE22 -0.02 0.01 -0.11 -0.04 7.69 7.53 1nqeA1 LEU 511 H 0.24 0.18 0.21 -0.55 8.37 8.46 1nqeA1 LEU 511 HA 0.08 0.33 1.16 -0.75 4.35 5.16 1nqeA1 LEU 511 HB2 0.19 0.04 -0.06 -0.04 1.64 1.78 1nqeA1 LEU 511 HB3 -0.15 -0.18 0.21 -0.04 1.64 1.48 1nqeA1 LEU 511 HG -1.44 -0.04 -0.08 -0.04 1.64 0.04 1nqeA1 LEU 511 HD13 -0.09 0.02 0.06 -0.04 0.93 0.88 1nqeA1 LEU 511 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.71 1nqeA1 TYR 512 H 0.25 -0.07 0.27 -0.55 8.29 8.18 1nqeA1 TYR 512 HA 0.17 0.23 0.75 -0.75 4.56 4.96 1nqeA1 TYR 512 HB2 0.50 -0.13 0.23 -0.04 3.06 3.61 1nqeA1 TYR 512 HB3 0.25 0.08 0.08 -0.04 2.98 3.35 1nqeA1 TYR 512 HD2 0.21 0.04 0.03 -0.04 7.15 7.39 1nqeA1 TYR 512 HE2 0.10 0.02 -0.01 -0.04 6.85 6.92 1nqeA1 ASP 513 H 0.42 -0.69 0.35 -0.55 8.40 7.94 1nqeA1 ASP 513 HA -0.02 0.14 0.32 -0.75 4.63 4.31 1nqeA1 ASP 513 HB2 0.04 -0.08 -0.17 -0.04 2.71 2.46 1nqeA1 ASP 513 HB3 -0.59 0.03 0.13 -0.04 2.70 2.24 1nqeA1 PHE 514 H 0.47 -0.57 0.32 -0.55 8.34 8.01 1nqeA1 PHE 514 HA 0.00 0.40 0.93 -0.75 4.62 5.20 1nqeA1 PHE 514 HB2 0.27 -0.19 0.26 -0.04 3.15 3.45 1nqeA1 PHE 514 HB3 -0.55 0.13 0.04 -0.04 3.06 2.64 1nqeA1 PHE 514 HD2 0.04 -0.08 0.07 -0.04 7.28 7.28 1nqeA1 PHE 514 HE2 -0.07 0.02 -0.02 -0.04 7.38 7.27 1nqeA1 PHE 514 HZ -0.29 0.02 -0.02 -0.04 7.32 6.98 1nqeA1 ASP 515 H -0.20 0.68 0.41 -0.55 8.40 8.75 1nqeA1 ASP 515 HA -0.12 0.15 0.93 -0.75 4.63 4.83 1nqeA1 ASP 515 HB2 -0.11 0.01 0.01 -0.04 2.71 2.58 1nqeA1 ASP 515 HB3 -0.15 -0.06 0.20 -0.04 2.70 2.65 1nqeA1 TRP 516 H -0.29 0.77 0.46 -0.55 7.97 8.37 1nqeA1 TRP 516 HA -0.32 0.29 1.11 -0.75 4.62 4.95 1nqeA1 TRP 516 HB2 -2.40 0.04 0.19 -0.04 3.23 1.02 1nqeA1 TRP 516 HB3 -1.34 -0.01 0.06 -0.04 3.23 1.91 1nqeA1 TRP 516 HD1 -0.48 0.07 -0.06 -0.04 7.22 6.71 1nqeA1 TRP 516 HE1 -0.03 -0.12 -0.01 -0.04 10.20 10.00 1nqeA1 TRP 516 HE3 -0.14 0.09 0.02 -0.04 7.59 7.52 1nqeA1 TRP 516 HZ2 -0.27 -0.04 -0.02 -0.04 7.44 7.07 1nqeA1 TRP 516 HZ3 -0.00 -0.01 -0.08 -0.04 7.13 7.00 1nqeA1 TRP 516 HH2 -0.06 -0.01 -0.04 -0.04 7.19 7.03 1nqeA1 GLY 517 H 0.05 0.63 0.42 -0.55 8.43 8.97 1nqeA1 GLY 517 HA2 0.12 0.33 0.84 -0.51 4.01 4.78 1nqeA1 GLY 517 HA3 0.14 -0.00 0.38 -0.51 4.01 4.02 1nqeA1 ILE 518 H 0.30 0.61 0.40 -0.55 8.25 9.01 1nqeA1 ILE 518 HA 0.27 0.30 1.27 -0.75 4.18 5.27 1nqeA1 ILE 518 HB 0.41 -0.03 0.24 -0.04 1.89 2.46 1nqeA1 ILE 518 HG12 0.35 0.02 0.05 -0.04 1.49 1.87 1nqeA1 ILE 518 HG13 0.48 -0.04 -0.14 -0.04 1.21 1.47 1nqeA1 ILE 518 HG23 0.51 -0.00 -0.11 -0.04 0.93 1.29 1nqeA1 ILE 518 HD13 0.39 -0.01 -0.03 -0.04 0.88 1.20 1nqeA1 THR 519 H 0.19 0.53 0.36 -0.55 8.28 8.81 1nqeA1 THR 519 HA 0.09 0.35 1.17 -0.75 4.39 5.25 1nqeA1 THR 519 HB -0.09 0.08 0.19 -0.04 4.32 4.47 1nqeA1 THR 519 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.94 1nqeA1 TYR 520 H 0.05 0.79 0.47 -0.55 8.29 9.05 1nqeA1 TYR 520 HA -0.58 0.28 1.15 -0.75 4.56 4.66 1nqeA1 TYR 520 HB2 -1.01 -0.03 0.04 -0.04 3.06 2.01 1nqeA1 TYR 520 HB3 -0.28 -0.02 0.17 -0.04 2.98 2.82 1nqeA1 TYR 520 HD2 -1.37 -0.02 -0.13 -0.04 7.15 5.59 1nqeA1 TYR 520 HE2 -0.16 -0.05 -0.11 -0.04 6.85 6.49 1nqeA1 GLN 521 H -0.92 0.55 0.38 -0.55 8.47 7.94 1nqeA1 GLN 521 HA -0.41 0.34 0.96 -0.75 4.36 4.50 1nqeA1 GLN 521 HB2 -0.26 -0.02 -0.15 -0.04 2.15 1.68 1nqeA1 GLN 521 HB3 -0.33 -0.11 0.05 -0.04 2.02 1.60 1nqeA1 GLN 521 HG2 -0.22 -0.07 -0.17 -0.04 2.40 1.90 1nqeA1 GLN 521 HG3 -0.18 0.17 0.11 -0.04 2.39 2.45 1nqeA1 GLN 521 HE21 -0.15 0.05 -0.39 -0.04 6.97 6.44 1nqeA1 GLN 521 HE22 -0.17 -0.05 -0.11 -0.04 7.69 7.32 1nqeA1 TYR 522 H -0.22 0.67 0.36 -0.55 8.29 8.55 1nqeA1 TYR 522 HA -0.30 0.29 1.06 -0.75 4.56 4.85 1nqeA1 TYR 522 HB2 0.01 -0.02 0.09 -0.04 3.06 3.09 1nqeA1 TYR 522 HB3 0.00 -0.11 0.21 -0.04 2.98 3.04 1nqeA1 TYR 522 HD2 0.02 -0.04 -0.26 -0.04 7.15 6.83 1nqeA1 TYR 522 HE2 0.03 -0.03 -0.22 -0.04 6.85 6.60 1nqeA1 LEU 523 H -0.52 0.72 0.27 -0.55 8.37 8.30 1nqeA1 LEU 523 HA -0.29 0.13 0.99 -0.75 4.35 4.43 1nqeA1 LEU 523 HB2 -0.29 -0.07 0.24 -0.04 1.64 1.47 1nqeA1 LEU 523 HB3 -0.19 0.08 0.04 -0.04 1.64 1.53 1nqeA1 LEU 523 HG -0.27 -0.02 -0.09 -0.04 1.64 1.21 1nqeA1 LEU 523 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1nqeA1 LEU 523 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.64 1nqeA1 GLY 524 H -0.26 0.47 0.32 -0.55 8.43 8.42 1nqeA1 GLY 524 HA2 -0.41 -0.06 0.28 -0.51 4.01 3.31 1nqeA1 GLY 524 HA3 -0.08 -0.01 0.48 -0.51 4.01 3.89 1nqeA1 THR 525 H 0.03 0.01 0.22 -0.55 8.28 7.99 1nqeA1 THR 525 HA 0.04 0.32 0.47 -0.75 4.39 4.46 1nqeA1 THR 525 HB 0.10 -0.09 0.19 -0.04 4.32 4.47 1nqeA1 THR 525 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 1nqeA1 ARG 526 H 0.13 0.48 0.28 -0.55 8.46 8.80 1nqeA1 ARG 526 HA -0.00 0.19 0.61 -0.75 4.34 4.38 1nqeA1 ARG 526 HB2 -0.01 0.12 -0.34 -0.04 1.90 1.64 1nqeA1 ARG 526 HB3 0.05 -0.05 -0.05 -0.04 1.80 1.71 1nqeA1 ARG 526 HG2 0.01 -0.02 -0.25 -0.04 1.67 1.37 1nqeA1 ARG 526 HG3 -0.06 -0.03 -0.60 -0.04 1.67 0.94 1nqeA1 ARG 526 HD2 0.04 -0.09 -0.16 -0.04 3.22 2.97 1nqeA1 ARG 526 HD3 -0.01 0.11 -0.10 -0.04 3.22 3.18 1nqeA1 TYR 527 H 0.11 0.23 0.19 -0.55 8.29 8.27 1nqeA1 TYR 527 HA -0.05 0.31 1.07 -0.75 4.56 5.13 1nqeA1 TYR 527 HB2 -0.06 0.01 0.13 -0.04 3.06 3.10 1nqeA1 TYR 527 HB3 -0.06 0.04 0.09 -0.04 2.98 3.01 1nqeA1 TYR 527 HD2 -0.04 -0.09 -0.66 -0.04 7.15 6.32 1nqeA1 TYR 527 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 1nqeA1 ASP 528 H -0.06 0.49 0.32 -0.55 8.40 8.60 1nqeA1 ASP 528 HA 0.01 0.08 0.72 -0.75 4.63 4.68 1nqeA1 ASP 528 HB2 0.05 0.04 -0.36 -0.04 2.71 2.40 1nqeA1 ASP 528 HB3 0.02 -0.00 -0.09 -0.04 2.70 2.58 1nqeA1 LYS 529 H -0.07 0.17 0.15 -0.55 8.42 8.12 1nqeA1 LYS 529 HA -0.24 0.34 0.83 -0.75 4.32 4.50 1nqeA1 LYS 529 HB2 -0.30 -0.06 -0.02 -0.04 1.87 1.45 1nqeA1 LYS 529 HB3 -0.78 0.03 -0.21 -0.04 1.79 0.79 1nqeA1 LYS 529 HG2 -0.14 0.10 -0.40 -0.04 1.46 0.98 1nqeA1 LYS 529 HG3 -0.08 -0.06 -0.24 -0.04 1.46 1.04 1nqeA1 LYS 529 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 1nqeA1 LYS 529 HD3 0.02 0.06 -0.08 -0.04 1.68 1.63 1nqeA1 LYS 529 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 1nqeA1 LYS 529 HE3 0.08 -0.01 -0.02 -0.04 2.99 2.99 1nqeA1 ASP 530 H -0.28 0.62 0.11 -0.55 8.40 8.30 1nqeA1 ASP 530 HA 0.04 0.10 0.74 -0.75 4.63 4.76 1nqeA1 ASP 530 HB2 -0.38 0.00 0.00 -0.04 2.71 2.29 1nqeA1 ASP 530 HB3 -0.15 0.05 0.24 -0.04 2.70 2.80 1nqeA1 TYR 531 H 0.07 0.25 0.04 -0.55 8.29 8.10 1nqeA1 TYR 531 HA -0.06 0.19 0.60 -0.75 4.56 4.53 1nqeA1 TYR 531 HB2 -0.03 0.04 -0.01 -0.04 3.06 3.02 1nqeA1 TYR 531 HB3 -0.22 0.03 0.06 -0.04 2.98 2.82 1nqeA1 TYR 531 HD2 -0.80 0.04 -0.07 -0.04 7.15 6.29 1nqeA1 TYR 531 HE2 -0.17 -0.01 -0.07 -0.04 6.85 6.56 1nqeA1 SER 532 H 0.13 0.02 -0.27 -0.55 8.46 7.80 1nqeA1 SER 532 HA 0.10 0.08 0.32 -0.75 4.49 4.24 1nqeA1 SER 532 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1nqeA1 SER 532 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 1nqeA1 SER 533 H 0.18 0.20 -0.31 -0.55 8.46 7.99 1nqeA1 SER 533 HA 0.17 0.13 0.62 -0.75 4.49 4.65 1nqeA1 SER 533 HB2 0.07 0.03 0.05 -0.04 3.95 4.05 1nqeA1 SER 533 HB3 0.07 -0.00 -0.27 -0.04 3.93 3.69 1nqeA1 TYR 534 H 0.15 0.15 0.12 -0.55 8.29 8.16 1nqeA1 TYR 534 HA -0.42 0.01 0.54 -0.75 4.56 3.93 1nqeA1 TYR 534 HB2 -0.21 0.02 -0.00 -0.04 3.06 2.83 1nqeA1 TYR 534 HB3 -0.12 0.01 0.06 -0.04 2.98 2.90 1nqeA1 TYR 534 HD2 -0.70 0.03 -0.10 -0.04 7.15 6.34 1nqeA1 TYR 534 HE2 -0.18 0.01 0.00 -0.04 6.85 6.63 1nqeA1 PRO 535 HA -2.24 0.03 0.39 -0.51 4.44 2.10 1nqeA1 PRO 535 HB2 -0.57 0.05 -0.08 -0.04 2.28 1.64 1nqeA1 PRO 535 HB3 -1.09 0.02 0.07 -0.04 2.02 0.99 1nqeA1 PRO 535 HG2 -0.26 0.02 -0.05 -0.04 2.03 1.70 1nqeA1 PRO 535 HG3 -0.26 0.03 0.04 -0.04 2.03 1.79 1nqeA1 PRO 535 HD2 -0.16 0.10 0.24 -0.04 3.68 3.82 1nqeA1 PRO 535 HD3 -0.17 0.09 0.21 -0.04 3.65 3.73 1nqeA1 TYR 536 H -0.58 0.09 0.10 -0.55 8.29 7.35 1nqeA1 TYR 536 HA -0.15 0.39 0.58 -0.75 4.56 4.63 1nqeA1 TYR 536 HB2 -0.05 -0.06 0.17 -0.04 3.06 3.08 1nqeA1 TYR 536 HB3 -0.28 -0.03 -0.07 -0.04 2.98 2.56 1nqeA1 TYR 536 HD2 0.14 0.17 -0.03 -0.04 7.15 7.40 1nqeA1 TYR 536 HE2 0.23 0.04 -0.19 -0.04 6.85 6.89 1nqeA1 GLN 537 H -0.07 0.32 0.33 -0.55 8.47 8.50 1nqeA1 GLN 537 HA -0.11 0.04 0.51 -0.75 4.36 4.04 1nqeA1 GLN 537 HB2 -0.14 -0.08 0.04 -0.04 2.15 1.93 1nqeA1 GLN 537 HB3 -0.13 0.08 0.00 -0.04 2.02 1.93 1nqeA1 GLN 537 HG2 -0.11 -0.02 -0.02 -0.04 2.40 2.20 1nqeA1 GLN 537 HG3 -0.10 0.21 0.09 -0.04 2.39 2.56 1nqeA1 GLN 537 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 1nqeA1 GLN 537 HE22 -0.06 0.05 -0.04 -0.04 7.69 7.60 1nqeA1 THR 538 H -0.11 0.11 0.22 -0.55 8.28 7.96 1nqeA1 THR 538 HA -0.15 0.23 0.75 -0.75 4.39 4.47 1nqeA1 THR 538 HB -0.09 0.05 0.07 -0.04 4.32 4.31 1nqeA1 THR 538 HG23 -0.04 0.00 0.03 -0.04 1.22 1.17 1nqeA1 VAL 539 H -0.22 0.60 0.36 -0.55 8.24 8.43 1nqeA1 VAL 539 HA -0.27 0.22 0.88 -0.75 4.13 4.20 1nqeA1 VAL 539 HB -0.52 0.05 -0.09 -0.04 2.12 1.52 1nqeA1 VAL 539 HG13 -0.59 -0.01 -0.26 -0.04 0.97 0.06 1nqeA1 VAL 539 HG23 -0.35 -0.02 -0.19 -0.04 0.95 0.34 1nqeA1 LYS 540 H -0.23 0.22 0.09 -0.55 8.42 7.95 1nqeA1 LYS 540 HA -0.40 0.23 0.98 -0.75 4.32 4.38 1nqeA1 LYS 540 HB2 -0.52 -0.01 -0.08 -0.04 1.87 1.22 1nqeA1 LYS 540 HB3 -0.21 -0.02 0.14 -0.04 1.79 1.66 1nqeA1 LYS 540 HG2 -0.05 0.06 -0.14 -0.04 1.46 1.28 1nqeA1 LYS 540 HG3 -1.17 0.01 -0.05 -0.04 1.46 0.21 1nqeA1 LYS 540 HD2 -0.10 0.01 -0.04 -0.04 1.69 1.52 1nqeA1 LYS 540 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.50 1nqeA1 LYS 540 HE2 0.09 -0.03 -0.09 -0.04 2.99 2.92 1nqeA1 LYS 540 HE3 0.27 0.01 -0.06 -0.04 2.99 3.17 1nqeA1 MET 541 H 0.03 0.70 0.28 -0.55 8.47 8.93 1nqeA1 MET 541 HA 0.06 0.08 0.89 -0.75 4.52 4.80 1nqeA1 MET 541 HB2 0.08 0.04 0.10 -0.04 2.15 2.33 1nqeA1 MET 541 HB3 0.10 0.06 0.03 -0.04 2.03 2.18 1nqeA1 MET 541 HG2 0.27 -0.03 -0.14 -0.04 2.63 2.68 1nqeA1 MET 541 HG3 0.07 -0.10 -0.23 -0.04 2.56 2.26 1nqeA1 MET 541 HE3 0.16 -0.01 -0.36 -0.04 2.10 1.84 1nqeA1 GLY 542 H 0.05 0.11 0.16 -0.55 8.43 8.20 1nqeA1 GLY 542 HA2 0.06 -0.03 0.43 -0.51 4.01 3.96 1nqeA1 GLY 542 HA3 0.06 0.04 0.33 -0.51 4.01 3.92 1nqeA1 GLY 543 H 0.08 -0.02 0.15 -0.55 8.43 8.10 1nqeA1 GLY 543 HA2 -0.15 0.36 0.28 -0.51 4.01 3.99 1nqeA1 GLY 543 HA3 -0.01 -0.13 0.29 -0.51 4.01 3.65 1nqeA1 VAL 544 H -0.31 0.56 0.34 -0.55 8.24 8.28 1nqeA1 VAL 544 HA 0.04 0.13 0.82 -0.75 4.13 4.37 1nqeA1 VAL 544 HB -0.09 0.01 0.06 -0.04 2.12 2.06 1nqeA1 VAL 544 HG13 0.03 0.06 -0.22 -0.04 0.97 0.79 1nqeA1 VAL 544 HG23 -0.33 -0.01 -0.10 -0.04 0.95 0.47 1nqeA1 SER 545 H 0.07 0.15 0.18 -0.55 8.46 8.31 1nqeA1 SER 545 HA -0.12 0.30 1.08 -0.75 4.49 5.00 1nqeA1 SER 545 HB2 0.19 -0.03 0.13 -0.04 3.95 4.20 1nqeA1 SER 545 HB3 0.28 0.01 0.01 -0.04 3.93 4.18 1nqeA1 LEU 546 H -0.47 0.65 0.39 -0.55 8.37 8.39 1nqeA1 LEU 546 HA 0.06 0.05 0.86 -0.75 4.35 4.56 1nqeA1 LEU 546 HB2 -0.28 0.04 0.07 -0.04 1.64 1.43 1nqeA1 LEU 546 HB3 -0.12 -0.06 0.03 -0.04 1.64 1.45 1nqeA1 LEU 546 HG -0.40 -0.02 -0.67 -0.04 1.64 0.51 1nqeA1 LEU 546 HD13 -0.65 0.00 -0.13 -0.04 0.93 0.11 1nqeA1 LEU 546 HD23 -0.34 0.02 -0.01 -0.04 0.89 0.52 1nqeA1 TRP 547 H 0.36 0.06 0.28 -0.55 7.97 8.12 1nqeA1 TRP 547 HA 0.14 0.50 1.25 -0.75 4.62 5.75 1nqeA1 TRP 547 HB2 0.34 -0.18 0.12 -0.04 3.23 3.47 1nqeA1 TRP 547 HB3 0.22 0.11 0.06 -0.04 3.23 3.57 1nqeA1 TRP 547 HD1 0.26 -0.06 -0.19 -0.04 7.22 7.19 1nqeA1 TRP 547 HE1 0.10 0.00 -0.10 -0.04 10.20 10.16 1nqeA1 TRP 547 HE3 0.20 0.06 -0.03 -0.04 7.59 7.78 1nqeA1 TRP 547 HZ2 -0.18 -0.01 -0.06 -0.04 7.44 7.15 1nqeA1 TRP 547 HZ3 0.04 0.01 -0.08 -0.04 7.13 7.07 1nqeA1 TRP 547 HH2 -0.19 0.00 -0.06 -0.04 7.19 6.91 1nqeA1 ASP 548 H 0.26 0.70 0.50 -0.55 8.40 9.31 1nqeA1 ASP 548 HA 0.12 0.21 1.09 -0.75 4.63 5.30 1nqeA1 ASP 548 HB2 0.07 0.01 0.03 -0.04 2.71 2.78 1nqeA1 ASP 548 HB3 0.06 0.07 0.11 -0.04 2.70 2.90 1nqeA1 LEU 549 H 0.11 0.54 0.38 -0.55 8.37 8.85 1nqeA1 LEU 549 HA 0.21 0.26 1.13 -0.75 4.35 5.20 1nqeA1 LEU 549 HB2 0.16 -0.04 -0.03 -0.04 1.64 1.69 1nqeA1 LEU 549 HB3 0.12 -0.03 0.23 -0.04 1.64 1.92 1nqeA1 LEU 549 HG 0.31 0.02 -0.20 -0.04 1.64 1.73 1nqeA1 LEU 549 HD13 0.34 0.02 0.04 -0.04 0.93 1.30 1nqeA1 LEU 549 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.98 1nqeA1 ALA 550 H 0.17 0.66 0.49 -0.55 8.40 9.17 1nqeA1 ALA 550 HA 0.06 0.22 1.24 -0.75 4.34 5.11 1nqeA1 ALA 550 HB3 0.08 0.01 0.02 -0.04 1.41 1.49 1nqeA1 VAL 551 H -0.08 0.66 0.50 -0.55 8.24 8.78 1nqeA1 VAL 551 HA -0.44 0.37 1.22 -0.75 4.13 4.53 1nqeA1 VAL 551 HB -0.47 -0.00 -0.01 -0.04 2.12 1.59 1nqeA1 VAL 551 HG13 -2.28 -0.01 -0.02 -0.04 0.97 -1.38 1nqeA1 VAL 551 HG23 -0.20 -0.05 0.01 -0.04 0.95 0.67 1nqeA1 ALA 552 H -0.29 0.58 0.48 -0.55 8.40 8.62 1nqeA1 ALA 552 HA -0.09 0.27 0.94 -0.75 4.34 4.70 1nqeA1 ALA 552 HB3 -0.11 -0.00 0.07 -0.04 1.41 1.33 1nqeA1 TYR 553 H -0.05 0.49 0.34 -0.55 8.29 8.52 1nqeA1 TYR 553 HA -0.30 0.28 0.80 -0.75 4.56 4.58 1nqeA1 TYR 553 HB2 -0.43 -0.01 -0.18 -0.04 3.06 2.39 1nqeA1 TYR 553 HB3 -0.24 -0.06 0.08 -0.04 2.98 2.73 1nqeA1 TYR 553 HD2 -0.88 -0.09 -0.26 -0.04 7.15 5.87 1nqeA1 TYR 553 HE2 -0.39 -0.08 -0.10 -0.04 6.85 6.24 1nqeA1 PRO 554 HA -0.18 0.09 0.81 -0.51 4.44 4.66 1nqeA1 PRO 554 HB2 -0.25 0.21 0.20 -0.04 2.28 2.39 1nqeA1 PRO 554 HB3 -0.21 -0.03 0.12 -0.04 2.02 1.86 1nqeA1 PRO 554 HG2 -0.48 -0.00 0.18 -0.04 2.03 1.69 1nqeA1 PRO 554 HG3 -0.28 0.01 0.13 -0.04 2.03 1.84 1nqeA1 PRO 554 HD2 -1.13 0.12 0.24 -0.04 3.68 2.87 1nqeA1 PRO 554 HD3 -0.39 0.13 0.21 -0.04 3.65 3.56 1nqeA1 VAL 555 H -0.04 0.31 0.45 -0.55 8.24 8.41 1nqeA1 VAL 555 HA 0.14 0.01 0.51 -0.75 4.13 4.04 1nqeA1 VAL 555 HB 0.02 0.05 0.15 -0.04 2.12 2.29 1nqeA1 VAL 555 HG13 0.03 -0.03 -0.12 -0.04 0.97 0.81 1nqeA1 VAL 555 HG23 0.08 0.01 0.06 -0.04 0.95 1.06 1nqeA1 THR 556 H -0.06 0.28 0.09 -0.55 8.28 8.04 1nqeA1 THR 556 HA -0.07 0.28 0.49 -0.75 4.39 4.33 1nqeA1 THR 556 HB -0.09 -0.09 0.30 -0.04 4.32 4.40 1nqeA1 THR 556 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 1nqeA1 SER 557 H -0.18 0.12 0.19 -0.55 8.46 8.05 1nqeA1 SER 557 HA -0.13 0.26 0.84 -0.75 4.49 4.70 1nqeA1 SER 557 HB2 -0.16 0.05 0.11 -0.04 3.95 3.90 1nqeA1 SER 557 HB3 -0.16 0.03 0.07 -0.04 3.93 3.83 1nqeA1 HIS 558 H -0.15 -0.13 0.12 -0.55 8.41 7.72 1nqeA1 HIS 558 HA -0.24 0.27 0.90 -0.75 4.63 4.81 1nqeA1 HIS 558 HB2 -0.30 -0.11 0.16 -0.04 3.26 2.98 1nqeA1 HIS 558 HB3 -0.99 0.04 0.13 -0.04 3.20 2.33 1nqeA1 HIS 558 HD2 -0.12 0.09 0.02 -0.04 6.97 6.92 1nqeA1 HIS 558 HE1 0.02 -0.03 0.04 -0.04 7.75 7.74 1nqeA1 LEU 559 H -0.08 -0.10 0.01 -0.55 8.37 7.66 1nqeA1 LEU 559 HA -0.04 0.39 1.11 -0.75 4.35 5.06 1nqeA1 LEU 559 HB2 0.08 -0.07 0.05 -0.04 1.64 1.67 1nqeA1 LEU 559 HB3 0.03 -0.11 0.12 -0.04 1.64 1.63 1nqeA1 LEU 559 HG 0.29 -0.00 -0.04 -0.04 1.64 1.85 1nqeA1 LEU 559 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 1nqeA1 LEU 559 HD23 0.07 0.04 -0.15 -0.04 0.89 0.81 1nqeA1 THR 560 H -0.01 0.68 0.42 -0.55 8.28 8.82 1nqeA1 THR 560 HA -0.06 0.20 1.16 -0.75 4.39 4.93 1nqeA1 THR 560 HB -0.04 0.01 0.15 -0.04 4.32 4.40 1nqeA1 THR 560 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.91 1nqeA1 VAL 561 H -0.01 0.55 0.45 -0.55 8.24 8.68 1nqeA1 VAL 561 HA -0.00 0.23 1.31 -0.75 4.13 4.91 1nqeA1 VAL 561 HB 0.01 -0.03 0.17 -0.04 2.12 2.23 1nqeA1 VAL 561 HG13 -0.03 0.03 0.03 -0.04 0.97 0.96 1nqeA1 VAL 561 HG23 -0.00 -0.03 -0.04 -0.04 0.95 0.84 1nqeA1 ARG 562 H -0.01 0.86 0.51 -0.55 8.46 9.27 1nqeA1 ARG 562 HA -0.04 0.21 1.14 -0.75 4.34 4.89 1nqeA1 ARG 562 HB2 0.01 -0.09 -0.01 -0.04 1.90 1.77 1nqeA1 ARG 562 HB3 -0.01 0.15 0.11 -0.04 1.80 2.01 1nqeA1 ARG 562 HG2 -0.05 -0.00 -0.13 -0.04 1.67 1.45 1nqeA1 ARG 562 HG3 -0.02 -0.11 -0.46 -0.04 1.67 1.05 1nqeA1 ARG 562 HD2 -0.01 0.09 -0.10 -0.04 3.22 3.16 1nqeA1 ARG 562 HD3 -0.04 0.01 -0.12 -0.04 3.22 3.02 1nqeA1 GLY 563 H -0.04 0.54 0.46 -0.55 8.43 8.84 1nqeA1 GLY 563 HA2 0.05 0.32 0.97 -0.51 4.01 4.83 1nqeA1 GLY 563 HA3 0.02 -0.06 0.52 -0.51 4.01 3.99 1nqeA1 LYS 564 H 0.10 0.55 0.49 -0.55 8.42 9.00 1nqeA1 LYS 564 HA 0.07 0.28 1.16 -0.75 4.32 5.07 1nqeA1 LYS 564 HB2 0.05 0.11 -0.15 -0.04 1.87 1.84 1nqeA1 LYS 564 HB3 0.05 -0.08 0.03 -0.04 1.79 1.75 1nqeA1 LYS 564 HG2 0.03 -0.14 -0.34 -0.04 1.46 0.97 1nqeA1 LYS 564 HG3 0.05 0.05 -0.11 -0.04 1.46 1.40 1nqeA1 LYS 564 HD2 0.05 0.03 -0.13 -0.04 1.69 1.59 1nqeA1 LYS 564 HD3 0.05 0.10 -0.12 -0.04 1.68 1.67 1nqeA1 LYS 564 HE2 -0.01 -0.12 -0.15 -0.04 2.99 2.67 1nqeA1 LYS 564 HE3 -0.00 -0.08 -0.14 -0.04 2.99 2.73 1nqeA1 ILE 565 H 0.07 0.66 0.41 -0.55 8.25 8.83 1nqeA1 ILE 565 HA -0.07 0.37 1.13 -0.75 4.18 4.86 1nqeA1 ILE 565 HB 0.02 -0.08 0.28 -0.04 1.89 2.06 1nqeA1 ILE 565 HG12 0.23 0.03 0.03 -0.04 1.49 1.73 1nqeA1 ILE 565 HG13 0.15 -0.07 -0.20 -0.04 1.21 1.05 1nqeA1 ILE 565 HG23 -0.24 -0.00 -0.13 -0.04 0.93 0.52 1nqeA1 ILE 565 HD13 0.14 -0.01 -0.00 -0.04 0.88 0.97 1nqeA1 ALA 566 H -0.07 0.61 0.26 -0.55 8.40 8.65 1nqeA1 ALA 566 HA 0.02 0.06 0.90 -0.75 4.34 4.56 1nqeA1 ALA 566 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1nqeA1 ASN 567 H 0.05 0.16 0.20 -0.55 8.53 8.39 1nqeA1 ASN 567 HA 0.12 -0.05 0.49 -0.75 4.76 4.56 1nqeA1 ASN 567 HB2 0.10 0.01 -0.05 -0.04 2.88 2.89 1nqeA1 ASN 567 HB3 0.05 0.21 0.05 -0.04 2.79 3.06 1nqeA1 ASN 567 HD21 0.23 0.54 0.04 -0.04 7.03 7.80 1nqeA1 ASN 567 HD22 0.18 -0.07 -0.05 -0.04 7.74 7.76 1nqeA1 LEU 568 H 0.12 0.63 0.22 -0.55 8.37 8.80 1nqeA1 LEU 568 HA -0.13 0.12 0.24 -0.75 4.35 3.82 1nqeA1 LEU 568 HB2 -0.05 0.08 0.01 -0.04 1.64 1.64 1nqeA1 LEU 568 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 1nqeA1 LEU 568 HG -1.05 0.01 -0.29 -0.04 1.64 0.26 1nqeA1 LEU 568 HD13 -0.20 0.01 0.02 -0.04 0.93 0.72 1nqeA1 LEU 568 HD23 -0.29 -0.01 -0.08 -0.04 0.89 0.47 1nqeA1 PHE 569 H 0.24 -0.01 -0.16 -0.55 8.34 7.86 1nqeA1 PHE 569 HA 0.02 0.27 0.79 -0.75 4.62 4.95 1nqeA1 PHE 569 HB2 0.12 -0.06 0.05 -0.04 3.15 3.23 1nqeA1 PHE 569 HB3 0.05 0.05 0.13 -0.04 3.06 3.25 1nqeA1 PHE 569 HD2 0.03 -0.03 -0.01 -0.04 7.28 7.24 1nqeA1 PHE 569 HE2 -0.62 0.01 -0.05 -0.04 7.38 6.67 1nqeA1 PHE 569 HZ -0.41 0.01 -0.05 -0.04 7.32 6.83 1nqeA1 ASP 570 H 0.08 0.38 -0.42 -0.55 8.40 7.89 1nqeA1 ASP 570 HA 0.07 0.00 0.31 -0.75 4.63 4.26 1nqeA1 ASP 570 HB2 0.05 0.03 -0.12 -0.04 2.71 2.63 1nqeA1 ASP 570 HB3 0.08 0.10 0.11 -0.04 2.70 2.95 1nqeA1 LYS 571 H 0.16 -0.07 -0.21 -0.55 8.42 7.75 1nqeA1 LYS 571 HA 0.13 0.09 0.40 -0.75 4.32 4.18 1nqeA1 LYS 571 HB2 0.15 -0.06 0.06 -0.04 1.87 1.98 1nqeA1 LYS 571 HB3 0.12 -0.06 -0.01 -0.04 1.79 1.80 1nqeA1 LYS 571 HG2 0.03 0.07 0.01 -0.04 1.46 1.53 1nqeA1 LYS 571 HG3 0.11 0.11 -0.18 -0.04 1.46 1.47 1nqeA1 LYS 571 HD2 0.09 -0.02 0.09 -0.04 1.69 1.81 1nqeA1 LYS 571 HD3 0.10 -0.02 0.03 -0.04 1.68 1.74 1nqeA1 LYS 571 HE2 0.06 0.01 0.07 -0.04 2.99 3.09 1nqeA1 LYS 571 HE3 0.06 0.00 0.06 -0.04 2.99 3.07 1nqeA1 ASP 572 H 0.11 0.14 0.20 -0.55 8.40 8.30 1nqeA1 ASP 572 HA 0.09 0.12 0.79 -0.75 4.63 4.88 1nqeA1 ASP 572 HB2 0.06 0.04 0.17 -0.04 2.71 2.94 1nqeA1 ASP 572 HB3 0.06 -0.03 0.14 -0.04 2.70 2.82 1nqeA1 TYR 573 H -0.01 0.27 0.15 -0.55 8.29 8.14 1nqeA1 TYR 573 HA 0.00 0.10 0.43 -0.75 4.56 4.34 1nqeA1 TYR 573 HB2 -0.01 0.06 0.04 -0.04 3.06 3.11 1nqeA1 TYR 573 HB3 0.01 0.06 -0.36 -0.04 2.98 2.65 1nqeA1 TYR 573 HD2 -0.01 0.12 -0.33 -0.04 7.15 6.89 1nqeA1 TYR 573 HE2 -0.02 -0.01 -0.14 -0.04 6.85 6.64 1nqeA1 GLU 574 H 0.09 0.26 0.11 -0.55 8.60 8.52 1nqeA1 GLU 574 HA -0.23 0.20 0.84 -0.75 4.29 4.34 1nqeA1 GLU 574 HB2 -0.00 -0.07 -0.17 -0.04 2.09 1.81 1nqeA1 GLU 574 HB3 -0.03 0.22 -0.01 -0.04 1.99 2.13 1nqeA1 GLU 574 HG2 -0.13 0.15 -0.37 -0.04 2.34 1.95 1nqeA1 GLU 574 HG3 -0.08 -0.11 -0.44 -0.04 2.34 1.66 1nqeA1 THR 575 H -0.05 0.20 0.18 -0.55 8.28 8.07 1nqeA1 THR 575 HA 0.08 0.25 0.89 -0.75 4.39 4.87 1nqeA1 THR 575 HB 0.05 0.05 0.17 -0.04 4.32 4.55 1nqeA1 THR 575 HG23 0.12 0.03 -0.03 -0.04 1.22 1.30 1nqeA1 VAL 576 H 0.03 0.19 0.13 -0.55 8.24 8.04 1nqeA1 VAL 576 HA 0.10 0.14 0.66 -0.75 4.13 4.29 1nqeA1 VAL 576 HB -0.02 0.05 0.03 -0.04 2.12 2.14 1nqeA1 VAL 576 HG13 0.11 0.03 -0.16 -0.04 0.97 0.91 1nqeA1 VAL 576 HG23 -0.04 -0.03 -0.29 -0.04 0.95 0.55 1nqeA1 TYR 577 H 0.23 0.13 -0.04 -0.55 8.29 8.06 1nqeA1 TYR 577 HA 0.04 -0.01 0.21 -0.75 4.56 4.05 1nqeA1 TYR 577 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.94 1nqeA1 TYR 577 HB3 0.01 0.14 0.01 -0.04 2.98 3.10 1nqeA1 TYR 577 HD2 -0.02 -0.02 -0.17 -0.04 7.15 6.90 1nqeA1 TYR 577 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.71 1nqeA1 GLY 578 H -0.55 0.11 0.10 -0.55 8.43 7.54 1nqeA1 GLY 578 HA2 -0.45 -0.01 0.32 -0.51 4.01 3.36 1nqeA1 GLY 578 HA3 -0.28 0.14 0.70 -0.51 4.01 4.06 1nqeA1 TYR 579 H 0.05 0.51 -0.13 -0.55 8.29 8.17 1nqeA1 TYR 579 HA -0.08 0.16 0.81 -0.75 4.56 4.70 1nqeA1 TYR 579 HB2 -0.06 0.00 0.14 -0.04 3.06 3.11 1nqeA1 TYR 579 HB3 -0.07 0.04 -0.29 -0.04 2.98 2.61 1nqeA1 TYR 579 HD2 -0.02 0.12 -0.25 -0.04 7.15 6.95 1nqeA1 TYR 579 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 1nqeA1 GLN 580 H -0.06 0.18 0.13 -0.55 8.47 8.18 1nqeA1 GLN 580 HA -0.11 -0.00 0.29 -0.75 4.36 3.78 1nqeA1 GLN 580 HB2 -0.08 -0.03 0.11 -0.04 2.15 2.11 1nqeA1 GLN 580 HB3 -0.06 0.05 0.05 -0.04 2.02 2.02 1nqeA1 GLN 580 HG2 -0.08 0.03 0.06 -0.04 2.40 2.37 1nqeA1 GLN 580 HG3 -0.07 -0.08 -0.00 -0.04 2.39 2.20 1nqeA1 GLN 580 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1nqeA1 GLN 580 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.64 1nqeA1 THR 581 H -0.24 0.24 0.27 -0.55 8.28 8.00 1nqeA1 THR 581 HA -0.13 0.16 0.74 -0.75 4.39 4.40 1nqeA1 THR 581 HB -0.23 -0.22 0.13 -0.04 4.32 3.95 1nqeA1 THR 581 HG23 -0.43 0.03 0.04 -0.04 1.22 0.81 1nqeA1 ALA 582 H -0.07 0.08 0.08 -0.55 8.40 7.93 1nqeA1 ALA 582 HA -0.03 0.09 -0.01 -0.75 4.34 3.64 1nqeA1 ALA 582 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1nqeA1 GLY 583 H 0.02 -0.05 -0.08 -0.55 8.43 7.76 1nqeA1 GLY 583 HA2 0.06 0.05 0.27 -0.51 4.01 3.88 1nqeA1 GLY 583 HA3 0.02 0.21 0.83 -0.51 4.01 4.56 1nqeA1 ARG 584 H 0.01 0.06 0.16 -0.55 8.46 8.14 1nqeA1 ARG 584 HA -0.06 0.36 0.63 -0.75 4.34 4.51 1nqeA1 ARG 584 HB2 -0.05 0.00 0.23 -0.04 1.90 2.04 1nqeA1 ARG 584 HB3 -0.04 -0.09 0.22 -0.04 1.80 1.84 1nqeA1 ARG 584 HG2 -0.52 -0.06 -0.36 -0.04 1.67 0.68 1nqeA1 ARG 584 HG3 -0.30 0.05 -0.04 -0.04 1.67 1.34 1nqeA1 ARG 584 HD2 -0.02 -0.06 -0.00 -0.04 3.22 3.10 1nqeA1 ARG 584 HD3 -0.23 -0.05 -0.04 -0.04 3.22 2.86 1nqeA1 GLU 585 H -0.12 0.50 0.40 -0.55 8.60 8.83 1nqeA1 GLU 585 HA -0.06 0.13 0.98 -0.75 4.29 4.58 1nqeA1 GLU 585 HB2 -0.04 -0.09 0.03 -0.04 2.09 1.95 1nqeA1 GLU 585 HB3 0.01 0.00 0.15 -0.04 1.99 2.11 1nqeA1 GLU 585 HG2 -0.01 0.04 -0.24 -0.04 2.34 2.10 1nqeA1 GLU 585 HG3 -0.03 0.33 -0.24 -0.04 2.34 2.37 1nqeA1 TYR 586 H 0.19 0.10 0.35 -0.55 8.29 8.38 1nqeA1 TYR 586 HA 0.07 0.39 1.19 -0.75 4.56 5.45 1nqeA1 TYR 586 HB2 0.14 -0.10 0.15 -0.04 3.06 3.21 1nqeA1 TYR 586 HB3 0.12 0.06 0.10 -0.04 2.98 3.22 1nqeA1 TYR 586 HD2 0.07 -0.01 0.04 -0.04 7.15 7.21 1nqeA1 TYR 586 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 1nqeA1 THR 587 H 0.18 0.66 0.51 -0.55 8.28 9.07 1nqeA1 THR 587 HA 0.30 0.23 0.98 -0.75 4.39 5.15 1nqeA1 THR 587 HB 0.07 -0.01 0.07 -0.04 4.32 4.40 1nqeA1 THR 587 HG23 0.15 0.01 -0.17 -0.04 1.22 1.17 1nqeA1 LEU 588 H 0.28 0.72 0.46 -0.55 8.37 9.27 1nqeA1 LEU 588 HA 0.04 0.29 1.14 -0.75 4.35 5.07 1nqeA1 LEU 588 HB2 -0.01 -0.04 -0.00 -0.04 1.64 1.54 1nqeA1 LEU 588 HB3 -0.21 -0.02 0.22 -0.04 1.64 1.59 1nqeA1 LEU 588 HG -0.24 -0.06 0.04 -0.04 1.64 1.34 1nqeA1 LEU 588 HD13 -0.18 0.01 -0.13 -0.04 0.93 0.59 1nqeA1 LEU 588 HD23 -0.05 0.06 0.12 -0.04 0.89 0.98 1nqeA1 SER 589 H 0.02 0.82 0.55 -0.55 8.46 9.30 1nqeA1 SER 589 HA 0.07 0.20 1.24 -0.75 4.49 5.25 1nqeA1 SER 589 HB2 0.12 -0.00 0.04 -0.04 3.95 4.07 1nqeA1 SER 589 HB3 0.09 -0.05 -0.20 -0.04 3.93 3.73 1nqeA1 GLY 590 H 0.05 0.66 0.53 -0.55 8.43 9.12 1nqeA1 GLY 590 HA2 0.01 0.24 0.98 -0.51 4.01 4.73 1nqeA1 GLY 590 HA3 0.02 -0.04 0.48 -0.51 4.01 3.96 1nqeA1 SER 591 H 0.03 0.58 0.43 -0.55 8.46 8.95 1nqeA1 SER 591 HA 0.06 0.24 1.03 -0.75 4.49 5.07 1nqeA1 SER 591 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 1nqeA1 SER 591 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 1nqeA1 TYR 592 H 0.14 0.81 0.44 -0.55 8.29 9.13 1nqeA1 TYR 592 HA -0.00 0.34 1.15 -0.75 4.56 5.29 1nqeA1 TYR 592 HB2 -0.06 -0.05 -0.01 -0.04 3.06 2.90 1nqeA1 TYR 592 HB3 -0.09 -0.02 0.20 -0.04 2.98 3.03 1nqeA1 TYR 592 HD2 -0.21 -0.05 -0.22 -0.04 7.15 6.63 1nqeA1 TYR 592 HE2 -0.42 -0.05 -0.10 -0.04 6.85 6.23 1nqeA1 THR 593 H -0.32 0.66 0.39 -0.55 8.28 8.46 1nqeA1 THR 593 HA 0.15 0.22 1.07 -0.75 4.39 5.08 1nqeA1 THR 593 HB -0.04 0.01 0.16 -0.04 4.32 4.41 1nqeA1 THR 593 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1nqeA1 PHE 594 H 0.20 0.56 0.32 -0.55 8.34 8.87 1nqeA1 PHE 594 HA -0.36 0.12 0.42 -0.75 4.62 4.05 1nqeA1 PHE 594 HB2 -0.16 -0.02 0.09 -0.04 3.15 3.02 1nqeA1 PHE 594 HB3 -0.25 0.11 -0.20 -0.04 3.06 2.69 1nqeA1 PHE 594 HD2 0.04 0.00 -0.02 -0.04 7.28 7.25 1nqeA1 PHE 594 HE2 0.03 0.00 -0.09 -0.04 7.38 7.28 1nqeA1 PHE 594 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24