============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 21 1.000 -4.283 28.838 3.581 -99.200 -91.000 HIS 32 0.900 7.885 33.789 8.036 -99.200 -91.000 PHE 44 1.000 23.732 44.184 18.061 -99.200 -91.000 HIS 64 0.900 11.448 43.312 24.460 -99.200 -91.000 TRP 65 1.040 15.618 45.886 20.038 -99.200 -91.000 TRP6 65 1.020 15.839 45.491 17.727 -99.200 -91.000 HIS 66 0.900 11.880 37.846 25.528 -99.200 -91.000 PHE 69 1.000 20.444 41.907 31.507 -99.200 -91.000 TRP 75 1.040 16.993 55.767 24.118 -99.200 -91.000 TRP6 75 1.020 17.460 55.320 21.845 -99.200 -91.000 HIS 91 0.900 6.473 58.700 8.992 -99.200 -91.000 PHE 93 1.000 13.452 55.404 17.070 -99.200 -91.000 TYR 95 0.840 13.937 50.326 17.782 -99.200 -91.000 PHE 97 1.000 19.960 47.078 20.363 -99.200 -91.000 HIS 102 0.900 22.577 39.187 28.685 -99.200 -91.000 PHE 106 1.000 20.240 37.655 24.534 -99.200 -91.000 TRP 107 1.040 12.335 35.882 21.568 -99.200 -91.000 TRP6 107 1.020 10.128 36.039 20.740 -99.200 -91.000 TYR 108 0.840 14.152 39.934 14.537 -99.200 -91.000 HIS 109 0.900 8.559 39.945 20.975 -99.200 -91.000 HIS 111 0.900 6.169 44.168 23.981 -99.200 -91.000 PHE 112 1.000 0.707 48.862 17.389 -99.200 -91.000 TYR 116 0.840 5.021 37.744 19.496 -99.200 -91.000 TYR 127 0.840 27.209 33.411 17.426 -99.200 -91.000 HIS 133 0.900 28.739 25.991 29.716 -99.200 -91.000 TYR 137 0.840 29.744 25.096 22.268 -99.200 -91.000 TRP 151 1.040 1.831 30.385 9.187 -99.200 -91.000 TRP6 151 1.020 2.742 32.548 9.178 -99.200 -91.000 TYR 152 0.840 -2.086 31.570 15.189 -99.200 -91.000 HIS 153 0.900 -3.226 27.435 7.274 -99.200 -91.000 TYR 176 0.840 -2.535 23.175 5.737 -99.200 -91.000 TYR 195 0.840 27.000 19.580 14.972 -99.200 -91.000 TRP 208 1.040 5.434 24.082 19.660 -99.200 -91.000 TRP6 208 1.020 5.831 26.408 19.485 -99.200 -91.000 PHE 210 1.000 13.503 20.531 20.351 -99.200 -91.000 HIS 215 0.900 20.499 12.151 18.038 -99.200 -91.000 HIS 230 0.900 19.490 18.677 34.559 -99.200 -91.000 PHE 238 1.000 5.797 26.603 29.784 -99.200 -91.000 TYR 243 0.840 15.105 25.706 28.135 -99.200 -91.000 PHE 245 1.000 19.297 21.003 21.971 -99.200 -91.000 TYR 256 0.840 18.845 9.332 14.340 -99.200 -91.000 TRP 257 1.040 10.164 11.287 12.228 -99.200 -91.000 TRP6 257 1.020 9.564 12.614 10.367 -99.200 -91.000 PHE 273 1.000 4.882 14.226 17.382 -99.200 -91.000 TYR 284 0.840 23.762 11.464 13.155 -99.200 -91.000 HIS 309 0.900 20.916 23.484 40.526 -99.200 -91.000 PHE 331 1.000 2.616 42.760 41.474 -99.200 -91.000 PHE 335 1.000 -11.313 36.193 31.923 -99.200 -91.000 PHE 340 1.000 -6.456 36.563 31.094 -99.200 -91.000 TYR 347 0.840 -0.733 48.096 30.053 -99.200 -91.000 TYR 375 0.840 1.725 47.792 41.340 -99.200 -91.000 HIS 396 0.900 -2.170 32.985 32.484 -99.200 -91.000 PHE 398 1.000 2.544 37.613 34.359 -99.200 -91.000 HIS 399 0.900 9.054 39.795 28.319 -99.200 -91.000 HIS 401 0.900 9.687 44.307 27.907 -99.200 -91.000 HIS 403 0.900 15.820 44.662 36.302 -99.200 -91.000 PHE 405 1.000 12.553 36.336 35.906 -99.200 -91.000 TYR 416 0.840 10.362 29.510 48.918 -99.200 -91.000 PHE 418 1.000 16.013 32.076 49.090 -99.200 -91.000 PHE 440 1.000 13.280 42.760 39.685 -99.200 -91.000 TRP 448 1.040 13.175 48.661 33.297 -99.200 -91.000 TRP6 448 1.020 14.283 48.765 31.208 -99.200 -91.000 PHE 449 1.000 3.940 46.297 28.876 -99.200 -91.000 PHE 450 1.000 6.273 40.466 36.211 -99.200 -91.000 HIS 451 0.900 4.422 41.517 28.441 -99.200 -91.000 HIS 453 0.900 6.541 37.184 25.117 -99.200 -91.000 PHE 456 1.000 -3.666 35.400 20.304 -99.200 -91.000 HIS 457 0.900 -3.442 34.368 28.257 -99.200 -91.000 PHE 466 1.000 7.496 45.626 38.716 -99.200 -91.000 TRP 483 1.040 11.811 57.569 22.628 -99.200 -91.000 TRP6 483 1.020 11.152 58.984 24.401 -99.200 -91.000 TYR 490 0.840 0.500 55.537 16.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a65A1 GLN 1 HA 0.04 -0.10 0.11 -0.75 4.36 3.65 1a65A1 ILE 2 H 0.04 0.11 0.12 -0.55 8.25 7.97 1a65A1 ILE 2 HA 0.07 0.32 1.03 -0.75 4.18 4.85 1a65A1 ILE 2 HB 0.04 -0.09 0.03 -0.04 1.89 1.83 1a65A1 ILE 2 HG12 0.05 0.16 -0.53 -0.04 1.49 1.13 1a65A1 ILE 2 HG13 0.04 -0.06 -0.09 -0.04 1.21 1.05 1a65A1 ILE 2 HG23 0.06 -0.00 -0.21 -0.04 0.93 0.74 1a65A1 ILE 2 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1a65A1 VAL 3 H 0.08 0.87 0.27 -0.55 8.24 8.90 1a65A1 VAL 3 HA 0.04 0.10 0.94 -0.75 4.13 4.45 1a65A1 VAL 3 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 1a65A1 VAL 3 HG13 0.06 0.03 -0.28 -0.04 0.97 0.74 1a65A1 VAL 3 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.75 1a65A1 ASN 4 H -0.00 0.10 0.10 -0.55 8.53 8.18 1a65A1 ASN 4 HA -0.03 0.22 0.82 -0.75 4.76 5.01 1a65A1 ASN 4 HB2 -0.06 0.12 0.08 -0.04 2.88 2.98 1a65A1 ASN 4 HB3 -0.08 -0.12 0.19 -0.04 2.79 2.74 1a65A1 ASN 4 HD21 0.00 0.01 -0.11 -0.04 7.03 6.89 1a65A1 ASN 4 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.68 1a65A1 SER 5 H -0.24 0.10 0.18 -0.55 8.46 7.95 1a65A1 SER 5 HA -0.51 0.12 0.31 -0.75 4.49 3.66 1a65A1 SER 5 HB2 -1.92 0.00 -0.03 -0.04 3.95 1.96 1a65A1 SER 5 HB3 -1.09 0.02 0.08 -0.04 3.93 2.90 1a65A1 VAL 6 H -0.18 0.10 -0.19 -0.55 8.24 7.42 1a65A1 VAL 6 HA -0.14 0.23 1.17 -0.75 4.13 4.63 1a65A1 VAL 6 HB -0.11 0.06 0.26 -0.04 2.12 2.30 1a65A1 VAL 6 HG13 -0.15 0.02 -0.02 -0.04 0.97 0.78 1a65A1 VAL 6 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.80 1a65A1 ASP 7 H -0.04 0.71 0.33 -0.55 8.40 8.85 1a65A1 ASP 7 HA -0.01 0.03 0.54 -0.75 4.63 4.43 1a65A1 ASP 7 HB2 -0.03 0.05 -0.66 -0.04 2.71 2.03 1a65A1 ASP 7 HB3 0.01 0.05 -0.22 -0.04 2.70 2.50 1a65A1 THR 8 H 0.03 0.18 0.21 -0.55 8.28 8.14 1a65A1 THR 8 HA 0.06 0.24 1.05 -0.75 4.39 4.98 1a65A1 THR 8 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 1a65A1 THR 8 HG23 0.06 -0.00 -0.12 -0.04 1.22 1.12 1a65A1 MET 9 H 0.11 0.82 0.22 -0.55 8.47 9.07 1a65A1 MET 9 HA 0.08 0.18 0.88 -0.75 4.52 4.91 1a65A1 MET 9 HB2 0.16 -0.02 0.04 -0.04 2.15 2.29 1a65A1 MET 9 HB3 0.12 0.01 -0.05 -0.04 2.03 2.07 1a65A1 MET 9 HG2 0.05 0.06 -0.15 -0.04 2.63 2.55 1a65A1 MET 9 HG3 0.08 -0.03 -0.43 -0.04 2.56 2.14 1a65A1 MET 9 HE3 -0.09 0.00 -0.18 -0.04 2.10 1.79 1a65A1 THR 10 H 0.08 0.17 0.06 -0.55 8.28 8.05 1a65A1 THR 10 HA 0.09 0.21 0.97 -0.75 4.39 4.91 1a65A1 THR 10 HB 0.07 -0.07 0.14 -0.04 4.32 4.41 1a65A1 THR 10 HG23 0.06 0.02 -0.10 -0.04 1.22 1.16 1a65A1 LEU 11 H 0.10 0.77 0.42 -0.55 8.37 9.11 1a65A1 LEU 11 HA 0.11 0.33 0.90 -0.75 4.35 4.93 1a65A1 LEU 11 HB2 0.11 0.08 0.35 -0.04 1.64 2.13 1a65A1 LEU 11 HB3 0.11 0.01 0.05 -0.04 1.64 1.77 1a65A1 LEU 11 HG 0.14 0.05 -0.06 -0.04 1.64 1.72 1a65A1 LEU 11 HD13 0.14 0.03 -0.24 -0.04 0.93 0.83 1a65A1 LEU 11 HD23 0.13 -0.00 -0.13 -0.04 0.89 0.85 1a65A1 THR 12 H 0.09 0.57 0.32 -0.55 8.28 8.71 1a65A1 THR 12 HA 0.07 0.25 0.80 -0.75 4.39 4.75 1a65A1 THR 12 HB 0.06 0.03 0.16 -0.04 4.32 4.53 1a65A1 THR 12 HG23 0.06 -0.00 -0.22 -0.04 1.22 1.02 1a65A1 ASN 13 H 0.06 0.16 0.25 -0.55 8.53 8.45 1a65A1 ASN 13 HA 0.07 0.45 1.08 -0.75 4.76 5.61 1a65A1 ASN 13 HB2 0.05 -0.08 0.20 -0.04 2.88 3.02 1a65A1 ASN 13 HB3 0.06 0.05 0.14 -0.04 2.79 3.00 1a65A1 ASN 13 HD21 0.08 0.08 -0.05 -0.04 7.03 7.10 1a65A1 ASN 13 HD22 0.08 0.42 0.12 -0.04 7.74 8.32 1a65A1 ALA 14 H 0.06 0.50 0.25 -0.55 8.40 8.67 1a65A1 ALA 14 HA 0.05 0.06 0.36 -0.75 4.34 4.05 1a65A1 ALA 14 HB3 0.05 0.03 -0.02 -0.04 1.41 1.42 1a65A1 ASN 15 H 0.04 0.11 0.13 -0.55 8.53 8.26 1a65A1 ASN 15 HA 0.07 0.14 0.57 -0.75 4.76 4.79 1a65A1 ASN 15 HB2 0.03 -0.04 0.01 -0.04 2.88 2.84 1a65A1 ASN 15 HB3 0.04 0.06 -0.16 -0.04 2.79 2.69 1a65A1 ASN 15 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1a65A1 ASN 15 HD22 0.01 0.00 -0.06 -0.04 7.74 7.66 1a65A1 VAL 16 H 0.12 0.94 0.46 -0.55 8.24 9.21 1a65A1 VAL 16 HA 0.05 0.06 0.68 -0.75 4.13 4.16 1a65A1 VAL 16 HB 0.09 -0.01 -0.15 -0.04 2.12 2.02 1a65A1 VAL 16 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 1a65A1 VAL 16 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.75 1a65A1 SER 17 H 0.04 0.18 0.01 -0.55 8.46 8.14 1a65A1 SER 17 HA 0.15 0.39 0.70 -0.75 4.49 4.98 1a65A1 SER 17 HB2 0.08 -0.16 -0.16 -0.04 3.95 3.66 1a65A1 SER 17 HB3 0.06 0.02 -0.24 -0.04 3.93 3.73 1a65A1 PRO 18 HA -0.06 0.17 0.56 -0.51 4.44 4.59 1a65A1 PRO 18 HB2 -0.36 -0.00 -0.14 -0.04 2.28 1.74 1a65A1 PRO 18 HB3 -0.27 0.16 0.14 -0.04 2.02 2.01 1a65A1 PRO 18 HG2 -1.03 -0.01 -0.09 -0.04 2.03 0.85 1a65A1 PRO 18 HG3 -1.14 0.07 -0.04 -0.04 2.03 0.88 1a65A1 PRO 18 HD2 0.08 0.23 -0.00 -0.04 3.68 3.94 1a65A1 PRO 18 HD3 -0.10 0.03 -0.08 -0.04 3.65 3.45 1a65A1 ASP 19 H 0.12 0.04 -0.26 -0.55 8.40 7.75 1a65A1 ASP 19 HA 0.12 0.63 0.95 -0.75 4.63 5.57 1a65A1 ASP 19 HB2 0.38 -0.08 -0.03 -0.04 2.71 2.94 1a65A1 ASP 19 HB3 0.19 0.01 -0.34 -0.04 2.70 2.52 1a65A1 GLY 20 H 0.13 0.28 -0.29 -0.55 8.43 8.01 1a65A1 GLY 20 HA2 0.11 0.04 0.27 -0.51 4.01 3.91 1a65A1 GLY 20 HA3 0.17 0.14 0.53 -0.51 4.01 4.34 1a65A1 PHE 21 H 0.34 0.05 -0.41 -0.55 8.34 7.77 1a65A1 PHE 21 HA -0.00 0.14 0.75 -0.75 4.62 4.75 1a65A1 PHE 21 HB2 -0.60 0.02 -0.03 -0.04 3.15 2.50 1a65A1 PHE 21 HB3 -0.37 -0.04 0.02 -0.04 3.06 2.62 1a65A1 PHE 21 HD2 -0.21 -0.02 -0.17 -0.04 7.28 6.84 1a65A1 PHE 21 HE2 -0.07 0.04 -0.00 -0.04 7.38 7.31 1a65A1 PHE 21 HZ -0.06 -0.03 0.01 -0.04 7.32 7.20 1a65A1 THR 22 H -0.34 0.15 0.10 -0.55 8.28 7.64 1a65A1 THR 22 HA 0.08 0.40 1.06 -0.75 4.39 5.17 1a65A1 THR 22 HB -0.13 -0.04 0.09 -0.04 4.32 4.20 1a65A1 THR 22 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.97 1a65A1 ARG 23 H 0.19 0.67 0.39 -0.55 8.46 9.16 1a65A1 ARG 23 HA 0.09 0.06 0.65 -0.75 4.34 4.38 1a65A1 ARG 23 HB2 0.18 -0.04 0.16 -0.04 1.90 2.15 1a65A1 ARG 23 HB3 0.36 0.07 -0.08 -0.04 1.80 2.11 1a65A1 ARG 23 HG2 0.35 0.01 -0.10 -0.04 1.67 1.89 1a65A1 ARG 23 HG3 0.51 -0.02 -0.05 -0.04 1.67 2.07 1a65A1 ARG 23 HD2 0.44 -0.09 -0.26 -0.04 3.22 3.27 1a65A1 ARG 23 HD3 0.15 0.11 -0.11 -0.04 3.22 3.33 1a65A1 ALA 24 H 0.10 0.11 0.16 -0.55 8.40 8.23 1a65A1 ALA 24 HA 0.09 0.11 0.68 -0.75 4.34 4.47 1a65A1 ALA 24 HB3 0.06 -0.01 0.07 -0.04 1.41 1.50 1a65A1 GLY 25 H 0.10 0.63 0.40 -0.55 8.43 9.01 1a65A1 GLY 25 HA2 0.16 0.19 0.74 -0.51 4.01 4.59 1a65A1 GLY 25 HA3 0.17 0.01 0.35 -0.51 4.01 4.04 1a65A1 ILE 26 H 0.09 0.37 0.24 -0.55 8.25 8.40 1a65A1 ILE 26 HA 0.09 0.23 1.05 -0.75 4.18 4.80 1a65A1 ILE 26 HB 0.15 -0.01 -0.03 -0.04 1.89 1.96 1a65A1 ILE 26 HG12 0.11 0.01 -0.09 -0.04 1.49 1.47 1a65A1 ILE 26 HG13 0.11 -0.08 -0.40 -0.04 1.21 0.79 1a65A1 ILE 26 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.86 1a65A1 ILE 26 HD13 0.12 -0.00 -0.07 -0.04 0.88 0.89 1a65A1 LEU 27 H 0.09 0.77 0.33 -0.55 8.37 9.02 1a65A1 LEU 27 HA 0.11 0.24 0.76 -0.75 4.35 4.71 1a65A1 LEU 27 HB2 0.08 0.03 -0.13 -0.04 1.64 1.58 1a65A1 LEU 27 HB3 0.09 -0.21 -0.25 -0.04 1.64 1.23 1a65A1 LEU 27 HG 0.08 -0.01 -0.58 -0.04 1.64 1.09 1a65A1 LEU 27 HD13 0.04 0.03 -0.39 -0.04 0.93 0.56 1a65A1 LEU 27 HD23 0.06 -0.01 -0.26 -0.04 0.89 0.63 1a65A1 VAL 28 H 0.15 0.94 0.29 -0.55 8.24 9.08 1a65A1 VAL 28 HA 0.13 0.22 0.88 -0.75 4.13 4.60 1a65A1 VAL 28 HB 0.20 0.08 0.16 -0.04 2.12 2.52 1a65A1 VAL 28 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.88 1a65A1 VAL 28 HG23 0.26 0.01 -0.16 -0.04 0.95 1.02 1a65A1 ASN 29 H 0.09 0.76 0.24 -0.55 8.53 9.08 1a65A1 ASN 29 HA 0.07 -0.02 0.38 -0.75 4.76 4.44 1a65A1 ASN 29 HB2 0.08 0.18 -0.21 -0.04 2.88 2.88 1a65A1 ASN 29 HB3 0.06 0.00 0.21 -0.04 2.79 3.02 1a65A1 ASN 29 HD21 0.06 0.45 0.23 -0.04 7.03 7.73 1a65A1 ASN 29 HD22 0.06 0.01 -0.04 -0.04 7.74 7.74 1a65A1 GLY 30 H 0.08 0.06 -0.34 -0.55 8.43 7.68 1a65A1 GLY 30 HA2 0.06 -0.03 0.16 -0.51 4.01 3.70 1a65A1 GLY 30 HA3 0.06 0.06 0.23 -0.51 4.01 3.84 1a65A1 VAL 31 H 0.10 0.36 -0.37 -0.55 8.24 7.78 1a65A1 VAL 31 HA 0.09 0.14 0.89 -0.75 4.13 4.49 1a65A1 VAL 31 HB 0.11 0.11 -0.00 -0.04 2.12 2.29 1a65A1 VAL 31 HG13 0.09 0.02 -0.21 -0.04 0.97 0.82 1a65A1 VAL 31 HG23 0.06 0.03 -0.12 -0.04 0.95 0.89 1a65A1 HIS 32 H 0.16 0.18 0.10 -0.55 8.41 8.31 1a65A1 HIS 32 HA 0.08 0.13 0.75 -0.75 4.63 4.83 1a65A1 HIS 32 HB2 0.01 -0.06 0.09 -0.04 3.26 3.26 1a65A1 HIS 32 HB3 -0.02 0.02 0.21 -0.04 3.20 3.37 1a65A1 HIS 32 HD2 0.09 0.19 -0.01 -0.04 6.97 7.18 1a65A1 HIS 32 HE1 -0.99 -0.05 -0.05 -0.04 7.75 6.62 1a65A1 GLY 33 H 0.28 0.12 0.27 -0.55 8.43 8.55 1a65A1 GLY 33 HA2 0.23 0.04 0.41 -0.51 4.01 4.18 1a65A1 GLY 33 HA3 0.10 0.05 0.62 -0.51 4.01 4.26 1a65A1 PRO 34 HA 0.12 0.13 0.38 -0.51 4.44 4.56 1a65A1 PRO 34 HB2 0.12 -0.00 -0.24 -0.04 2.28 2.12 1a65A1 PRO 34 HB3 0.11 0.02 -0.08 -0.04 2.02 2.03 1a65A1 PRO 34 HG2 0.22 -0.04 -0.13 -0.04 2.03 2.03 1a65A1 PRO 34 HG3 0.15 0.08 -0.09 -0.04 2.03 2.12 1a65A1 PRO 34 HD2 0.31 -0.01 0.13 -0.04 3.68 4.07 1a65A1 PRO 34 HD3 0.18 0.17 -0.15 -0.04 3.65 3.82 1a65A1 LEU 35 H 0.11 0.33 0.27 -0.55 8.37 8.54 1a65A1 LEU 35 HA 0.20 0.22 0.59 -0.75 4.35 4.61 1a65A1 LEU 35 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 1a65A1 LEU 35 HB3 0.09 0.00 0.18 -0.04 1.64 1.88 1a65A1 LEU 35 HG 0.13 -0.04 -0.57 -0.04 1.64 1.11 1a65A1 LEU 35 HD13 0.10 0.01 -0.17 -0.04 0.93 0.84 1a65A1 LEU 35 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.86 1a65A1 ILE 36 H 0.25 0.65 0.32 -0.55 8.25 8.93 1a65A1 ILE 36 HA 0.12 0.24 0.96 -0.75 4.18 4.75 1a65A1 ILE 36 HB 0.22 -0.04 0.07 -0.04 1.89 2.10 1a65A1 ILE 36 HG12 -0.00 -0.02 -0.17 -0.04 1.49 1.25 1a65A1 ILE 36 HG13 -0.07 0.13 -0.23 -0.04 1.21 1.00 1a65A1 ILE 36 HG23 0.24 -0.00 -0.32 -0.04 0.93 0.80 1a65A1 ILE 36 HD13 -0.14 -0.02 -0.20 -0.04 0.88 0.48 1a65A1 ARG 37 H 0.13 0.51 0.20 -0.55 8.46 8.75 1a65A1 ARG 37 HA 0.17 0.32 0.95 -0.75 4.34 5.03 1a65A1 ARG 37 HB2 0.29 -0.00 0.11 -0.04 1.90 2.26 1a65A1 ARG 37 HB3 0.18 -0.02 -0.19 -0.04 1.80 1.73 1a65A1 ARG 37 HG2 0.11 0.06 -0.07 -0.04 1.67 1.73 1a65A1 ARG 37 HG3 0.10 -0.05 -0.19 -0.04 1.67 1.49 1a65A1 ARG 37 HD2 0.16 -0.03 -0.10 -0.04 3.22 3.21 1a65A1 ARG 37 HD3 0.18 -0.02 -0.08 -0.04 3.22 3.26 1a65A1 GLY 38 H 0.20 0.58 0.37 -0.55 8.43 9.03 1a65A1 GLY 38 HA2 0.02 0.03 0.46 -0.51 4.01 4.02 1a65A1 GLY 38 HA3 0.02 0.05 0.37 -0.51 4.01 3.94 1a65A1 GLY 39 H 0.01 0.12 0.20 -0.55 8.43 8.23 1a65A1 GLY 39 HA2 0.14 0.26 0.79 -0.51 4.01 4.69 1a65A1 GLY 39 HA3 0.07 0.00 0.31 -0.51 4.01 3.88 1a65A1 LYS 40 H 0.09 0.29 0.18 -0.55 8.42 8.42 1a65A1 LYS 40 HA 0.09 0.19 0.07 -0.75 4.32 3.91 1a65A1 LYS 40 HB2 0.07 0.01 -0.37 -0.04 1.87 1.55 1a65A1 LYS 40 HB3 0.08 0.10 -0.10 -0.04 1.79 1.82 1a65A1 LYS 40 HG2 0.06 -0.11 0.10 -0.04 1.46 1.47 1a65A1 LYS 40 HG3 0.05 0.02 -0.24 -0.04 1.46 1.25 1a65A1 LYS 40 HD2 0.05 0.15 -0.02 -0.04 1.69 1.83 1a65A1 LYS 40 HD3 0.06 0.01 -0.01 -0.04 1.68 1.71 1a65A1 LYS 40 HE2 0.05 -0.31 0.09 -0.04 2.99 2.78 1a65A1 LYS 40 HE3 0.04 0.04 -0.00 -0.04 2.99 3.03 1a65A1 ASN 41 H 0.05 -0.01 -0.32 -0.55 8.53 7.70 1a65A1 ASN 41 HA 0.04 0.15 0.91 -0.75 4.76 5.11 1a65A1 ASN 41 HB2 0.02 -0.03 -0.02 -0.04 2.88 2.81 1a65A1 ASN 41 HB3 0.02 0.05 0.10 -0.04 2.79 2.93 1a65A1 ASN 41 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 1a65A1 ASN 41 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1a65A1 ASP 42 H 0.07 0.39 -0.19 -0.55 8.40 8.11 1a65A1 ASP 42 HA -0.05 0.02 0.38 -0.75 4.63 4.22 1a65A1 ASP 42 HB2 -0.10 0.11 0.05 -0.04 2.71 2.74 1a65A1 ASP 42 HB3 -0.38 0.10 -0.06 -0.04 2.70 2.33 1a65A1 ASN 43 H -0.11 0.10 0.15 -0.55 8.53 8.12 1a65A1 ASN 43 HA -0.02 0.20 0.90 -0.75 4.76 5.09 1a65A1 ASN 43 HB2 -0.07 -0.08 0.15 -0.04 2.88 2.84 1a65A1 ASN 43 HB3 -0.06 0.06 0.01 -0.04 2.79 2.76 1a65A1 ASN 43 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1a65A1 ASN 43 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.64 1a65A1 PHE 44 H -0.06 0.82 0.33 -0.55 8.34 8.87 1a65A1 PHE 44 HA -0.33 0.21 0.81 -0.75 4.62 4.56 1a65A1 PHE 44 HB2 -1.66 -0.03 0.03 -0.04 3.15 1.46 1a65A1 PHE 44 HB3 -0.96 0.02 -0.11 -0.04 3.06 1.97 1a65A1 PHE 44 HD2 -0.32 0.08 -0.18 -0.04 7.28 6.82 1a65A1 PHE 44 HE2 -0.07 0.04 -0.25 -0.04 7.38 7.06 1a65A1 PHE 44 HZ -0.02 -0.06 -0.31 -0.04 7.32 6.88 1a65A1 GLU 45 H -0.20 0.57 0.36 -0.55 8.60 8.78 1a65A1 GLU 45 HA -0.12 0.28 0.98 -0.75 4.29 4.68 1a65A1 GLU 45 HB2 -0.09 -0.09 0.25 -0.04 2.09 2.12 1a65A1 GLU 45 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.93 1a65A1 GLU 45 HG2 -0.06 0.07 -0.04 -0.04 2.34 2.27 1a65A1 GLU 45 HG3 -0.10 0.00 -0.42 -0.04 2.34 1.77 1a65A1 LEU 46 H -0.06 0.66 0.13 -0.55 8.37 8.55 1a65A1 LEU 46 HA 0.02 0.28 1.03 -0.75 4.35 4.93 1a65A1 LEU 46 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.59 1a65A1 LEU 46 HB3 0.16 -0.02 -0.11 -0.04 1.64 1.64 1a65A1 LEU 46 HG -0.11 -0.03 -0.36 -0.04 1.64 1.10 1a65A1 LEU 46 HD13 -0.21 -0.01 -0.20 -0.04 0.93 0.47 1a65A1 LEU 46 HD23 0.03 0.04 -0.23 -0.04 0.89 0.69 1a65A1 ASN 47 H 0.06 0.65 0.31 -0.55 8.53 9.01 1a65A1 ASN 47 HA 0.10 0.09 0.67 -0.75 4.76 4.87 1a65A1 ASN 47 HB2 0.04 0.02 0.02 -0.04 2.88 2.92 1a65A1 ASN 47 HB3 0.06 -0.07 0.18 -0.04 2.79 2.92 1a65A1 ASN 47 HD21 0.05 0.00 -0.14 -0.04 7.03 6.90 1a65A1 ASN 47 HD22 0.04 -0.02 -0.09 -0.04 7.74 7.64 1a65A1 VAL 48 H 0.28 0.75 0.37 -0.55 8.24 9.09 1a65A1 VAL 48 HA 0.21 0.19 0.86 -0.75 4.13 4.63 1a65A1 VAL 48 HB 0.47 0.02 0.25 -0.04 2.12 2.82 1a65A1 VAL 48 HG13 0.24 -0.01 -0.14 -0.04 0.97 1.02 1a65A1 VAL 48 HG23 0.44 0.03 -0.09 -0.04 0.95 1.29 1a65A1 VAL 49 H 0.13 0.52 0.20 -0.55 8.24 8.54 1a65A1 VAL 49 HA 0.12 0.12 0.77 -0.75 4.13 4.39 1a65A1 VAL 49 HB 0.09 -0.08 0.15 -0.04 2.12 2.24 1a65A1 VAL 49 HG13 0.06 0.01 -0.16 -0.04 0.97 0.84 1a65A1 VAL 49 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 1a65A1 ASN 50 H 0.12 0.68 0.24 -0.55 8.53 9.02 1a65A1 ASN 50 HA 0.10 0.05 0.80 -0.75 4.76 4.96 1a65A1 ASN 50 HB2 0.12 -0.04 -0.01 -0.04 2.88 2.90 1a65A1 ASN 50 HB3 0.11 0.15 0.16 -0.04 2.79 3.17 1a65A1 ASN 50 HD21 0.05 0.57 0.04 -0.04 7.03 7.65 1a65A1 ASN 50 HD22 0.05 0.03 -0.32 -0.04 7.74 7.46 1a65A1 ASP 51 H 0.08 0.40 0.21 -0.55 8.40 8.55 1a65A1 ASP 51 HA 0.05 0.10 0.85 -0.75 4.63 4.88 1a65A1 ASP 51 HB2 0.06 0.14 0.09 -0.04 2.71 2.96 1a65A1 ASP 51 HB3 0.04 -0.06 0.22 -0.04 2.70 2.87 1a65A1 LEU 52 H 0.07 0.08 -0.23 -0.55 8.37 7.74 1a65A1 LEU 52 HA 0.07 -0.09 0.52 -0.75 4.35 4.09 1a65A1 LEU 52 HB2 0.08 0.13 0.09 -0.04 1.64 1.89 1a65A1 LEU 52 HB3 0.08 0.02 -0.05 -0.04 1.64 1.64 1a65A1 LEU 52 HG 0.09 -0.09 -0.12 -0.04 1.64 1.48 1a65A1 LEU 52 HD13 0.10 0.09 -0.04 -0.04 0.93 1.04 1a65A1 LEU 52 HD23 0.09 -0.04 -0.25 -0.04 0.89 0.65 1a65A1 ASP 53 H 0.05 -0.04 0.26 -0.55 8.40 8.13 1a65A1 ASP 53 HA 0.05 0.29 0.91 -0.75 4.63 5.12 1a65A1 ASP 53 HB2 0.03 -0.02 0.15 -0.04 2.71 2.84 1a65A1 ASP 53 HB3 0.04 0.06 -0.15 -0.04 2.70 2.60 1a65A1 ASN 54 H 0.06 0.03 0.11 -0.55 8.53 8.18 1a65A1 ASN 54 HA 0.04 0.17 0.76 -0.75 4.76 4.98 1a65A1 ASN 54 HB2 0.05 -0.04 0.10 -0.04 2.88 2.95 1a65A1 ASN 54 HB3 0.06 0.05 0.14 -0.04 2.79 3.00 1a65A1 ASN 54 HD21 0.04 -0.00 -0.01 -0.04 7.03 7.02 1a65A1 ASN 54 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 1a65A1 PRO 55 HA 0.05 0.27 0.26 -0.51 4.44 4.51 1a65A1 PRO 55 HB2 0.03 -0.13 0.12 -0.04 2.28 2.25 1a65A1 PRO 55 HB3 0.03 0.15 0.11 -0.04 2.02 2.28 1a65A1 PRO 55 HG2 0.03 -0.04 0.07 -0.04 2.03 2.05 1a65A1 PRO 55 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1a65A1 PRO 55 HD2 0.03 -0.02 0.26 -0.04 3.68 3.92 1a65A1 PRO 55 HD3 0.03 0.47 0.42 -0.04 3.65 4.53 1a65A1 THR 56 H 0.04 0.01 -0.40 -0.55 8.28 7.38 1a65A1 THR 56 HA 0.03 0.45 0.67 -0.75 4.39 4.78 1a65A1 THR 56 HB 0.02 -0.01 0.12 -0.04 4.32 4.41 1a65A1 THR 56 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 1a65A1 MET 57 H 0.05 0.45 -0.21 -0.55 8.47 8.21 1a65A1 MET 57 HA 0.04 0.00 0.48 -0.75 4.52 4.29 1a65A1 MET 57 HB2 0.05 -0.06 0.13 -0.04 2.15 2.23 1a65A1 MET 57 HB3 0.03 -0.01 0.02 -0.04 2.03 2.02 1a65A1 MET 57 HG2 0.06 -0.07 -0.11 -0.04 2.63 2.46 1a65A1 MET 57 HG3 0.07 0.11 -0.09 -0.04 2.56 2.61 1a65A1 MET 57 HE3 0.06 -0.03 -0.21 -0.04 2.10 1.88 1a65A1 LEU 58 H 0.08 -0.01 0.04 -0.55 8.37 7.93 1a65A1 LEU 58 HA 0.16 0.05 0.40 -0.75 4.35 4.21 1a65A1 LEU 58 HB2 0.14 -0.13 0.12 -0.04 1.64 1.72 1a65A1 LEU 58 HB3 0.34 0.16 -0.04 -0.04 1.64 2.05 1a65A1 LEU 58 HG 0.33 0.06 -0.03 -0.04 1.64 1.96 1a65A1 LEU 58 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 1a65A1 LEU 58 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.78 1a65A1 ARG 59 H 0.16 0.09 0.17 -0.55 8.46 8.33 1a65A1 ARG 59 HA 0.10 0.13 0.98 -0.75 4.34 4.79 1a65A1 ARG 59 HB2 0.08 0.07 0.11 -0.04 1.90 2.13 1a65A1 ARG 59 HB3 0.07 -0.02 -0.02 -0.04 1.80 1.79 1a65A1 ARG 59 HG2 0.07 -0.20 -0.32 -0.04 1.67 1.19 1a65A1 ARG 59 HG3 0.08 0.23 -0.33 -0.04 1.67 1.61 1a65A1 ARG 59 HD2 0.06 0.05 -0.07 -0.04 3.22 3.21 1a65A1 ARG 59 HD3 0.05 -0.21 -0.54 -0.04 3.22 2.48 1a65A1 PRO 60 HA -0.06 0.20 0.61 -0.51 4.44 4.69 1a65A1 PRO 60 HB2 -0.85 -0.07 -0.04 -0.04 2.28 1.28 1a65A1 PRO 60 HB3 -0.09 0.05 0.03 -0.04 2.02 1.97 1a65A1 PRO 60 HG2 0.16 0.02 0.06 -0.04 2.03 2.24 1a65A1 PRO 60 HG3 0.11 0.10 0.08 -0.04 2.03 2.28 1a65A1 PRO 60 HD2 0.25 -0.00 0.19 -0.04 3.68 4.07 1a65A1 PRO 60 HD3 0.13 0.16 0.28 -0.04 3.65 4.17 1a65A1 THR 61 H -0.15 0.68 0.34 -0.55 8.28 8.60 1a65A1 THR 61 HA -0.03 0.13 0.66 -0.75 4.39 4.39 1a65A1 THR 61 HB 0.06 0.20 -0.28 -0.04 4.32 4.26 1a65A1 THR 61 HG23 0.10 -0.01 -0.17 -0.04 1.22 1.10 1a65A1 SER 62 H 0.09 0.20 0.10 -0.55 8.46 8.31 1a65A1 SER 62 HA 0.13 0.09 0.51 -0.75 4.49 4.47 1a65A1 SER 62 HB2 0.00 0.02 -0.28 -0.04 3.95 3.65 1a65A1 SER 62 HB3 0.15 -0.11 0.00 -0.04 3.93 3.93 1a65A1 ILE 63 H 0.12 0.17 0.06 -0.55 8.25 8.05 1a65A1 ILE 63 HA -0.29 0.17 0.86 -0.75 4.18 4.18 1a65A1 ILE 63 HB -0.91 0.01 0.01 -0.04 1.89 0.96 1a65A1 ILE 63 HG12 0.06 -0.06 -0.11 -0.04 1.49 1.33 1a65A1 ILE 63 HG13 -0.10 0.03 -0.14 -0.04 1.21 0.96 1a65A1 ILE 63 HG23 -1.22 0.01 -0.31 -0.04 0.93 -0.63 1a65A1 ILE 63 HD13 0.00 -0.00 -0.30 -0.04 0.88 0.54 1a65A1 HIS 64 H -0.50 0.77 0.29 -0.55 8.41 8.43 1a65A1 HIS 64 HA -0.51 0.37 0.83 -0.75 4.63 4.58 1a65A1 HIS 64 HB2 -0.08 -0.03 -0.12 -0.04 3.26 3.00 1a65A1 HIS 64 HB3 -0.70 0.04 0.03 -0.04 3.20 2.54 1a65A1 HIS 64 HD2 -0.19 0.01 -0.16 -0.04 6.97 6.59 1a65A1 HIS 64 HE1 -0.29 -0.04 -0.01 -0.04 7.75 7.37 1a65A1 TRP 65 H -0.51 0.31 0.02 -0.55 7.97 7.25 1a65A1 TRP 65 HA -0.40 0.11 0.67 -0.75 4.62 4.25 1a65A1 TRP 65 HB2 -0.71 -0.04 0.10 -0.04 3.23 2.55 1a65A1 TRP 65 HB3 -0.52 -0.01 -0.06 -0.04 3.23 2.60 1a65A1 TRP 65 HD1 -0.51 0.07 0.01 -0.04 7.22 6.75 1a65A1 TRP 65 HE1 -0.61 0.12 -0.02 -0.04 10.20 9.65 1a65A1 TRP 65 HE3 -0.13 0.02 -0.20 -0.04 7.59 7.23 1a65A1 TRP 65 HZ2 -1.06 -0.02 -0.08 -0.04 7.44 6.24 1a65A1 TRP 65 HZ3 -0.21 0.01 -0.20 -0.04 7.13 6.69 1a65A1 TRP 65 HH2 -0.11 -0.03 -0.16 -0.04 7.19 6.85 1a65A1 HIS 66 H -0.49 0.56 0.26 -0.55 8.41 8.20 1a65A1 HIS 66 HA -0.75 -0.01 0.28 -0.75 4.63 3.40 1a65A1 HIS 66 HB2 -0.73 0.00 -0.01 -0.04 3.26 2.48 1a65A1 HIS 66 HB3 -0.75 0.01 0.14 -0.04 3.20 2.56 1a65A1 HIS 66 HD2 0.22 -0.02 -0.51 -0.04 6.97 6.61 1a65A1 HIS 66 HE1 -0.21 -0.01 -0.14 -0.04 7.75 7.35 1a65A1 GLY 67 H -0.18 0.16 0.15 -0.55 8.43 8.02 1a65A1 GLY 67 HA2 0.18 0.03 0.29 -0.51 4.01 4.00 1a65A1 GLY 67 HA3 0.31 0.15 0.72 -0.51 4.01 4.68 1a65A1 LEU 68 H -0.40 0.39 -0.23 -0.55 8.37 7.58 1a65A1 LEU 68 HA -0.62 0.10 0.57 -0.75 4.35 3.65 1a65A1 LEU 68 HB2 -0.46 0.17 0.03 -0.04 1.64 1.34 1a65A1 LEU 68 HB3 -0.43 -0.12 -0.06 -0.04 1.64 0.99 1a65A1 LEU 68 HG -0.59 0.01 -0.08 -0.04 1.64 0.93 1a65A1 LEU 68 HD13 -1.20 0.02 -0.38 -0.04 0.93 -0.67 1a65A1 LEU 68 HD23 -0.53 -0.02 -0.21 -0.04 0.89 0.09 1a65A1 PHE 69 H -0.43 0.18 0.12 -0.55 8.34 7.66 1a65A1 PHE 69 HA -0.33 0.05 0.40 -0.75 4.62 3.98 1a65A1 PHE 69 HB2 -0.16 -0.08 0.05 -0.04 3.15 2.92 1a65A1 PHE 69 HB3 -0.33 0.15 0.02 -0.04 3.06 2.85 1a65A1 PHE 69 HD2 -0.17 -0.03 -0.21 -0.04 7.28 6.83 1a65A1 PHE 69 HE2 -0.18 0.03 -0.11 -0.04 7.38 7.07 1a65A1 PHE 69 HZ -0.36 0.02 -0.01 -0.04 7.32 6.92 1a65A1 GLN 70 H -0.09 0.05 -0.20 -0.55 8.47 7.68 1a65A1 GLN 70 HA -0.04 0.01 0.16 -0.75 4.36 3.73 1a65A1 GLN 70 HB2 0.26 0.21 -0.38 -0.04 2.15 2.19 1a65A1 GLN 70 HB3 0.12 -0.00 -0.14 -0.04 2.02 1.95 1a65A1 GLN 70 HG2 -0.13 0.01 -0.40 -0.04 2.40 1.84 1a65A1 GLN 70 HG3 0.06 -0.01 -0.18 -0.04 2.39 2.22 1a65A1 GLN 70 HE21 -1.44 -0.04 -0.16 -0.04 6.97 5.29 1a65A1 GLN 70 HE22 -0.43 0.04 -0.11 -0.04 7.69 7.14 1a65A1 ARG 71 H 0.06 0.05 -0.21 -0.55 8.46 7.81 1a65A1 ARG 71 HA 0.15 0.08 0.41 -0.75 4.34 4.23 1a65A1 ARG 71 HB2 0.05 0.03 0.04 -0.04 1.90 1.98 1a65A1 ARG 71 HB3 0.06 -0.03 0.14 -0.04 1.80 1.94 1a65A1 ARG 71 HG2 0.06 -0.01 0.00 -0.04 1.67 1.69 1a65A1 ARG 71 HG3 0.06 0.05 0.14 -0.04 1.67 1.88 1a65A1 ARG 71 HD2 0.05 -0.04 0.04 -0.04 3.22 3.23 1a65A1 ARG 71 HD3 0.04 -0.00 0.07 -0.04 3.22 3.28 1a65A1 GLY 72 H 0.14 0.20 0.22 -0.55 8.43 8.44 1a65A1 GLY 72 HA2 0.09 0.30 0.43 -0.51 4.01 4.32 1a65A1 GLY 72 HA3 0.08 0.07 0.49 -0.51 4.01 4.13 1a65A1 THR 73 H 0.04 0.53 -0.55 -0.55 8.28 7.76 1a65A1 THR 73 HA -0.24 0.17 0.94 -0.75 4.39 4.51 1a65A1 THR 73 HB -0.74 -0.07 0.22 -0.04 4.32 3.69 1a65A1 THR 73 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1a65A1 ASN 74 H -0.03 0.21 -0.02 -0.55 8.53 8.14 1a65A1 ASN 74 HA -0.05 0.12 0.48 -0.75 4.76 4.57 1a65A1 ASN 74 HB2 -0.29 0.15 0.17 -0.04 2.88 2.86 1a65A1 ASN 74 HB3 -0.20 -0.01 0.14 -0.04 2.79 2.68 1a65A1 ASN 74 HD21 -1.45 0.56 0.06 -0.04 7.03 6.16 1a65A1 ASN 74 HD22 -3.15 0.04 -0.05 -0.04 7.74 4.53 1a65A1 TRP 75 H -0.20 0.09 -0.32 -0.55 7.97 7.00 1a65A1 TRP 75 HA -0.22 0.19 0.37 -0.75 4.62 4.21 1a65A1 TRP 75 HB2 -1.17 -0.00 0.12 -0.04 3.23 2.14 1a65A1 TRP 75 HB3 -1.06 0.02 0.07 -0.04 3.23 2.22 1a65A1 TRP 75 HD1 -0.26 -0.01 -0.06 -0.04 7.22 6.85 1a65A1 TRP 75 HE1 -0.06 0.13 0.01 -0.04 10.20 10.24 1a65A1 TRP 75 HE3 0.27 -0.00 -0.23 -0.04 7.59 7.59 1a65A1 TRP 75 HZ2 0.01 0.05 0.09 -0.04 7.44 7.55 1a65A1 TRP 75 HZ3 0.04 0.08 0.08 -0.04 7.13 7.29 1a65A1 TRP 75 HH2 -0.01 -0.02 0.13 -0.04 7.19 7.25 1a65A1 ALA 76 H -0.60 0.53 -0.39 -0.55 8.40 7.39 1a65A1 ALA 76 HA 0.38 0.13 0.76 -0.75 4.34 4.86 1a65A1 ALA 76 HB3 -0.58 0.01 0.08 -0.04 1.41 0.88 1a65A1 ASP 77 H 0.07 0.43 -0.16 -0.55 8.40 8.20 1a65A1 ASP 77 HA 0.23 0.06 0.28 -0.75 4.63 4.44 1a65A1 ASP 77 HB2 0.32 0.09 0.14 -0.04 2.71 3.22 1a65A1 ASP 77 HB3 0.20 -0.06 0.10 -0.04 2.70 2.90 1a65A1 GLY 78 H 0.24 0.10 -0.37 -0.55 8.43 7.86 1a65A1 GLY 78 HA2 0.25 -0.03 0.01 -0.51 4.01 3.73 1a65A1 GLY 78 HA3 0.06 0.40 0.07 -0.51 4.01 4.03 1a65A1 ALA 79 H -0.05 0.09 -0.28 -0.55 8.40 7.62 1a65A1 ALA 79 HA -0.30 0.19 0.68 -0.75 4.34 4.16 1a65A1 ALA 79 HB3 -0.46 0.02 0.02 -0.04 1.41 0.95 1a65A1 ASP 80 H 0.09 0.23 -0.03 -0.55 8.40 8.14 1a65A1 ASP 80 HA -0.02 0.25 0.39 -0.75 4.63 4.49 1a65A1 ASP 80 HB2 0.00 0.04 0.02 -0.04 2.71 2.73 1a65A1 ASP 80 HB3 0.05 -0.03 -0.12 -0.04 2.70 2.56 1a65A1 GLY 81 H -0.05 0.45 0.21 -0.55 8.43 8.49 1a65A1 GLY 81 HA2 -0.03 0.10 0.21 -0.51 4.01 3.78 1a65A1 GLY 81 HA3 -0.01 0.16 0.46 -0.51 4.01 4.11 1a65A1 VAL 82 H -0.14 0.31 -0.32 -0.55 8.24 7.55 1a65A1 VAL 82 HA -0.18 0.09 1.02 -0.75 4.13 4.31 1a65A1 VAL 82 HB -0.40 0.00 0.05 -0.04 2.12 1.73 1a65A1 VAL 82 HG13 -0.28 -0.00 -0.23 -0.04 0.97 0.41 1a65A1 VAL 82 HG23 -1.06 0.04 -0.28 -0.04 0.95 -0.39 1a65A1 ASN 83 H -0.08 0.58 0.22 -0.55 8.53 8.71 1a65A1 ASN 83 HA 0.07 0.12 0.71 -0.75 4.76 4.90 1a65A1 ASN 83 HB2 0.09 -0.17 -0.04 -0.04 2.88 2.72 1a65A1 ASN 83 HB3 0.06 0.27 0.14 -0.04 2.79 3.22 1a65A1 ASN 83 HD21 -0.33 0.29 0.05 -0.04 7.03 7.00 1a65A1 ASN 83 HD22 -0.28 -0.01 -0.01 -0.04 7.74 7.40 1a65A1 GLN 84 H 0.05 0.18 0.07 -0.55 8.47 8.22 1a65A1 GLN 84 HA 0.09 0.12 0.42 -0.75 4.36 4.23 1a65A1 GLN 84 HB2 -0.10 0.07 0.14 -0.04 2.15 2.22 1a65A1 GLN 84 HB3 0.38 0.19 -0.21 -0.04 2.02 2.34 1a65A1 GLN 84 HG2 0.10 -0.20 -0.47 -0.04 2.40 1.78 1a65A1 GLN 84 HG3 -0.06 0.02 -0.73 -0.04 2.39 1.59 1a65A1 GLN 84 HE21 0.01 -0.10 -0.03 -0.04 6.97 6.81 1a65A1 GLN 84 HE22 -0.18 0.47 -0.08 -0.04 7.69 7.86 1a65A1 CYS 85 H -0.38 0.19 0.14 -0.55 8.50 7.90 1a65A1 CYS 85 HA -0.25 0.09 0.71 -0.75 4.58 4.38 1a65A1 CYS 85 HB2 -0.36 -0.10 -0.05 -0.04 2.97 2.42 1a65A1 CYS 85 HB3 -0.34 0.17 -0.11 -0.04 2.97 2.65 1a65A1 PRO 86 HA -0.30 0.09 0.25 -0.51 4.44 3.96 1a65A1 PRO 86 HB2 -0.78 0.05 -0.12 -0.04 2.28 1.38 1a65A1 PRO 86 HB3 -0.80 -0.01 -0.10 -0.04 2.02 1.07 1a65A1 PRO 86 HG2 -1.10 0.08 -0.01 -0.04 2.03 0.96 1a65A1 PRO 86 HG3 -0.44 -0.02 -0.05 -0.04 2.03 1.49 1a65A1 PRO 86 HD2 -1.31 0.15 0.11 -0.04 3.68 2.60 1a65A1 PRO 86 HD3 -0.40 0.07 0.18 -0.04 3.65 3.46 1a65A1 ILE 87 H -0.15 0.75 0.38 -0.55 8.25 8.68 1a65A1 ILE 87 HA -0.10 0.07 0.69 -0.75 4.18 4.08 1a65A1 ILE 87 HB 0.05 -0.08 0.10 -0.04 1.89 1.92 1a65A1 ILE 87 HG12 -0.05 0.01 -0.01 -0.04 1.49 1.40 1a65A1 ILE 87 HG13 0.01 0.06 0.09 -0.04 1.21 1.33 1a65A1 ILE 87 HG23 0.14 0.04 -0.18 -0.04 0.93 0.89 1a65A1 ILE 87 HD13 0.35 -0.02 -0.04 -0.04 0.88 1.13 1a65A1 SER 88 H -0.01 0.11 0.07 -0.55 8.46 8.08 1a65A1 SER 88 HA 0.06 0.12 0.62 -0.75 4.49 4.54 1a65A1 SER 88 HB2 0.05 -0.05 -0.07 -0.04 3.95 3.84 1a65A1 SER 88 HB3 0.12 0.11 -0.01 -0.04 3.93 4.10 1a65A1 PRO 89 HA 0.08 0.08 0.40 -0.51 4.44 4.49 1a65A1 PRO 89 HB2 0.07 -0.05 0.05 -0.04 2.28 2.31 1a65A1 PRO 89 HB3 0.06 0.23 0.12 -0.04 2.02 2.39 1a65A1 PRO 89 HG2 0.07 0.12 0.07 -0.04 2.03 2.25 1a65A1 PRO 89 HG3 0.07 0.04 -0.07 -0.04 2.03 2.02 1a65A1 PRO 89 HD2 0.09 0.07 0.15 -0.04 3.68 3.95 1a65A1 PRO 89 HD3 0.07 0.09 0.12 -0.04 3.65 3.88 1a65A1 GLY 90 H 0.04 0.68 0.42 -0.55 8.43 9.03 1a65A1 GLY 90 HA2 -0.05 -0.07 0.37 -0.51 4.01 3.75 1a65A1 GLY 90 HA3 -0.12 0.06 0.48 -0.51 4.01 3.92 1a65A1 HIS 91 H 0.13 0.56 -0.05 -0.55 8.41 8.50 1a65A1 HIS 91 HA 0.05 0.11 0.95 -0.75 4.63 4.99 1a65A1 HIS 91 HB2 0.04 0.04 0.03 -0.04 3.26 3.34 1a65A1 HIS 91 HB3 0.06 -0.05 0.13 -0.04 3.20 3.29 1a65A1 HIS 91 HD2 0.03 -0.07 0.03 -0.04 6.97 6.92 1a65A1 HIS 91 HE1 0.02 0.01 -0.06 -0.04 7.75 7.67 1a65A1 ALA 92 H 0.19 0.19 0.23 -0.55 8.40 8.46 1a65A1 ALA 92 HA 0.17 0.33 1.07 -0.75 4.34 5.16 1a65A1 ALA 92 HB3 0.11 -0.03 -0.07 -0.04 1.41 1.38 1a65A1 PHE 93 H 0.25 0.61 0.30 -0.55 8.34 8.95 1a65A1 PHE 93 HA 0.06 0.10 0.73 -0.75 4.62 4.75 1a65A1 PHE 93 HB2 0.03 0.06 -0.09 -0.04 3.15 3.11 1a65A1 PHE 93 HB3 0.03 -0.02 0.06 -0.04 3.06 3.09 1a65A1 PHE 93 HD2 -0.42 -0.00 -0.07 -0.04 7.28 6.74 1a65A1 PHE 93 HE2 -0.01 -0.07 -0.20 -0.04 7.38 7.05 1a65A1 PHE 93 HZ 0.42 -0.03 -0.01 -0.04 7.32 7.67 1a65A1 LEU 94 H -0.67 0.15 0.08 -0.55 8.37 7.38 1a65A1 LEU 94 HA -0.04 0.18 0.83 -0.75 4.35 4.58 1a65A1 LEU 94 HB2 -0.08 -0.04 -0.04 -0.04 1.64 1.44 1a65A1 LEU 94 HB3 -0.21 -0.04 0.11 -0.04 1.64 1.46 1a65A1 LEU 94 HG -0.03 0.07 -0.40 -0.04 1.64 1.23 1a65A1 LEU 94 HD13 -0.00 0.01 -0.33 -0.04 0.93 0.57 1a65A1 LEU 94 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1a65A1 TYR 95 H 0.29 0.67 0.30 -0.55 8.29 8.99 1a65A1 TYR 95 HA 0.21 0.12 0.73 -0.75 4.56 4.87 1a65A1 TYR 95 HB2 0.23 -0.01 0.17 -0.04 3.06 3.41 1a65A1 TYR 95 HB3 0.24 0.04 -0.00 -0.04 2.98 3.21 1a65A1 TYR 95 HD2 0.46 0.06 0.08 -0.04 7.15 7.72 1a65A1 TYR 95 HE2 0.42 -0.03 -0.05 -0.04 6.85 7.15 1a65A1 LYS 96 H 0.09 0.25 0.16 -0.55 8.42 8.36 1a65A1 LYS 96 HA -0.13 0.40 1.09 -0.75 4.32 4.93 1a65A1 LYS 96 HB2 0.38 -0.04 0.14 -0.04 1.87 2.32 1a65A1 LYS 96 HB3 0.09 0.02 0.01 -0.04 1.79 1.87 1a65A1 LYS 96 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1a65A1 LYS 96 HG3 0.09 -0.04 -0.29 -0.04 1.46 1.18 1a65A1 LYS 96 HD2 0.15 0.01 -0.01 -0.04 1.69 1.80 1a65A1 LYS 96 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1a65A1 LYS 96 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1a65A1 LYS 96 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1a65A1 PHE 97 H -0.54 0.57 0.30 -0.55 8.34 8.13 1a65A1 PHE 97 HA -0.13 0.14 0.54 -0.75 4.62 4.40 1a65A1 PHE 97 HB2 -0.27 -0.05 0.07 -0.04 3.15 2.86 1a65A1 PHE 97 HB3 -0.35 0.12 -0.08 -0.04 3.06 2.72 1a65A1 PHE 97 HD2 -0.46 -0.04 -0.44 -0.04 7.28 6.30 1a65A1 PHE 97 HE2 -1.42 -0.00 -0.22 -0.04 7.38 5.69 1a65A1 PHE 97 HZ -1.58 0.01 -0.21 -0.04 7.32 5.50 1a65A1 THR 98 H 0.10 0.30 0.18 -0.55 8.28 8.32 1a65A1 THR 98 HA 0.07 0.21 0.81 -0.75 4.39 4.72 1a65A1 THR 98 HB 0.02 0.01 -0.01 -0.04 4.32 4.30 1a65A1 THR 98 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1a65A1 PRO 99 HA -0.15 0.05 0.46 -0.51 4.44 4.30 1a65A1 PRO 99 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1a65A1 PRO 99 HB3 -0.14 0.18 0.08 -0.04 2.02 2.09 1a65A1 PRO 99 HG2 0.15 0.05 -0.08 -0.04 2.03 2.11 1a65A1 PRO 99 HG3 -0.16 0.01 -0.09 -0.04 2.03 1.75 1a65A1 PRO 99 HD2 0.12 0.20 0.07 -0.04 3.68 4.03 1a65A1 PRO 99 HD3 0.14 0.11 0.12 -0.04 3.65 3.98 1a65A1 ALA 100 H 0.03 0.09 -0.28 -0.55 8.40 7.70 1a65A1 ALA 100 HA 0.04 -0.01 0.33 -0.75 4.34 3.94 1a65A1 ALA 100 HB3 0.04 0.04 -0.02 -0.04 1.41 1.43 1a65A1 GLY 101 H 0.05 0.57 -0.05 -0.55 8.43 8.45 1a65A1 GLY 101 HA2 0.06 -0.15 0.18 -0.51 4.01 3.59 1a65A1 GLY 101 HA3 0.05 0.11 0.47 -0.51 4.01 4.14 1a65A1 HIS 102 H 0.08 0.43 -0.43 -0.55 8.41 7.95 1a65A1 HIS 102 HA 0.00 0.07 0.57 -0.75 4.63 4.51 1a65A1 HIS 102 HB2 -0.19 0.02 0.08 -0.04 3.26 3.14 1a65A1 HIS 102 HB3 -0.24 -0.02 0.22 -0.04 3.20 3.11 1a65A1 HIS 102 HD2 0.05 0.01 0.05 -0.04 6.97 7.04 1a65A1 HIS 102 HE1 -0.25 0.15 -0.01 -0.04 7.75 7.59 1a65A1 ALA 103 H 0.16 0.14 0.19 -0.55 8.40 8.35 1a65A1 ALA 103 HA 0.05 0.12 0.68 -0.75 4.34 4.43 1a65A1 ALA 103 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.33 1a65A1 GLY 104 H -0.11 0.52 0.28 -0.55 8.43 8.58 1a65A1 GLY 104 HA2 -0.26 -0.07 0.21 -0.51 4.01 3.39 1a65A1 GLY 104 HA3 -0.57 0.23 0.61 -0.51 4.01 3.76 1a65A1 THR 105 H -0.57 0.04 0.08 -0.55 8.28 7.28 1a65A1 THR 105 HA -0.38 0.14 0.81 -0.75 4.39 4.21 1a65A1 THR 105 HB -0.28 -0.10 0.03 -0.04 4.32 3.92 1a65A1 THR 105 HG23 -0.17 0.04 -0.16 -0.04 1.22 0.89 1a65A1 PHE 106 H -0.08 0.67 0.30 -0.55 8.34 8.68 1a65A1 PHE 106 HA 0.11 0.18 0.79 -0.75 4.62 4.94 1a65A1 PHE 106 HB2 0.00 -0.03 -0.14 -0.04 3.15 2.94 1a65A1 PHE 106 HB3 0.02 0.20 0.08 -0.04 3.06 3.32 1a65A1 PHE 106 HD2 -0.07 0.04 -0.16 -0.04 7.28 7.04 1a65A1 PHE 106 HE2 -0.27 0.04 -0.26 -0.04 7.38 6.85 1a65A1 PHE 106 HZ -1.34 0.11 -0.40 -0.04 7.32 5.65 1a65A1 TRP 107 H 0.33 0.47 0.26 -0.55 7.97 8.48 1a65A1 TRP 107 HA 0.09 -0.02 0.73 -0.75 4.62 4.67 1a65A1 TRP 107 HB2 -0.10 0.21 0.09 -0.04 3.23 3.39 1a65A1 TRP 107 HB3 -0.07 -0.01 -0.15 -0.04 3.23 2.97 1a65A1 TRP 107 HD1 -0.17 -0.09 -0.16 -0.04 7.22 6.76 1a65A1 TRP 107 HE1 -1.13 0.15 0.03 -0.04 10.20 9.20 1a65A1 TRP 107 HE3 -0.14 0.06 -0.04 -0.04 7.59 7.42 1a65A1 TRP 107 HZ2 -0.70 -0.02 -0.08 -0.04 7.44 6.60 1a65A1 TRP 107 HZ3 -0.30 0.03 -0.03 -0.04 7.13 6.79 1a65A1 TRP 107 HH2 -0.73 0.05 -0.17 -0.04 7.19 6.29 1a65A1 TYR 108 H 0.07 0.57 0.24 -0.55 8.29 8.63 1a65A1 TYR 108 HA -0.43 0.24 1.05 -0.75 4.56 4.67 1a65A1 TYR 108 HB2 -0.48 -0.00 -0.05 -0.04 3.06 2.49 1a65A1 TYR 108 HB3 0.11 -0.06 -0.10 -0.04 2.98 2.89 1a65A1 TYR 108 HD2 0.03 -0.04 -0.32 -0.04 7.15 6.78 1a65A1 TYR 108 HE2 0.13 0.13 -0.22 -0.04 6.85 6.84 1a65A1 HIS 109 H -0.64 0.58 0.31 -0.55 8.41 8.11 1a65A1 HIS 109 HA -0.18 0.15 0.55 -0.75 4.63 4.39 1a65A1 HIS 109 HB2 -0.41 0.03 0.20 -0.04 3.26 3.04 1a65A1 HIS 109 HB3 -0.53 0.05 0.12 -0.04 3.20 2.80 1a65A1 HIS 109 HD2 -2.73 -0.01 -0.28 -0.04 6.97 3.91 1a65A1 HIS 109 HE1 -0.42 -0.03 -0.09 -0.04 7.75 7.17 1a65A1 SER 110 H 0.14 0.52 0.25 -0.55 8.46 8.83 1a65A1 SER 110 HA 0.01 0.20 0.71 -0.75 4.49 4.65 1a65A1 SER 110 HB2 0.14 0.02 0.09 -0.04 3.95 4.16 1a65A1 SER 110 HB3 0.22 -0.02 0.09 -0.04 3.93 4.18 1a65A1 HIS 111 H 0.16 0.70 0.38 -0.55 8.41 9.11 1a65A1 HIS 111 HA 0.16 0.23 0.92 -0.75 4.63 5.19 1a65A1 HIS 111 HB2 -0.02 0.09 -0.03 -0.04 3.26 3.26 1a65A1 HIS 111 HB3 0.08 -0.14 0.11 -0.04 3.20 3.21 1a65A1 HIS 111 HD2 -0.14 0.02 -0.11 -0.04 6.97 6.70 1a65A1 HIS 111 HE1 -0.41 0.00 -0.06 -0.04 7.75 7.23 1a65A1 PHE 112 H 0.29 0.03 -0.07 -0.55 8.34 8.03 1a65A1 PHE 112 HA 0.09 0.14 0.77 -0.75 4.62 4.87 1a65A1 PHE 112 HB2 0.05 -0.06 -0.07 -0.04 3.15 3.03 1a65A1 PHE 112 HB3 0.07 -0.01 0.11 -0.04 3.06 3.18 1a65A1 PHE 112 HD2 0.04 0.00 -0.10 -0.04 7.28 7.17 1a65A1 PHE 112 HE2 0.05 0.01 -0.06 -0.04 7.38 7.34 1a65A1 PHE 112 HZ 0.14 0.05 -0.05 -0.04 7.32 7.42 1a65A1 GLY 113 H -0.22 0.21 0.09 -0.55 8.43 7.97 1a65A1 GLY 113 HA2 -0.21 0.10 0.30 -0.51 4.01 3.69 1a65A1 GLY 113 HA3 -0.35 0.02 0.34 -0.51 4.01 3.51 1a65A1 THR 114 H -0.12 0.17 0.11 -0.55 8.28 7.89 1a65A1 THR 114 HA -0.24 0.17 0.65 -0.75 4.39 4.22 1a65A1 THR 114 HB -0.17 -0.04 0.15 -0.04 4.32 4.22 1a65A1 THR 114 HG23 -0.18 0.02 -0.10 -0.04 1.22 0.92 1a65A1 GLN 115 H 0.03 0.54 -0.29 -0.55 8.47 8.21 1a65A1 GLN 115 HA 0.07 0.02 0.48 -0.75 4.36 4.18 1a65A1 GLN 115 HB2 0.20 0.08 0.11 -0.04 2.15 2.49 1a65A1 GLN 115 HB3 0.20 -0.04 0.05 -0.04 2.02 2.19 1a65A1 GLN 115 HG2 0.17 -0.09 -0.10 -0.04 2.40 2.34 1a65A1 GLN 115 HG3 0.15 0.06 0.02 -0.04 2.39 2.58 1a65A1 GLN 115 HE21 0.13 0.21 -0.36 -0.04 6.97 6.91 1a65A1 GLN 115 HE22 0.15 0.30 -0.22 -0.04 7.69 7.88 1a65A1 TYR 116 H 0.20 0.23 -0.22 -0.55 8.29 7.95 1a65A1 TYR 116 HA 0.15 0.06 0.49 -0.75 4.56 4.51 1a65A1 TYR 116 HB2 0.18 0.13 0.15 -0.04 3.06 3.48 1a65A1 TYR 116 HB3 0.13 0.12 0.18 -0.04 2.98 3.37 1a65A1 TYR 116 HD2 0.12 0.05 -0.08 -0.04 7.15 7.20 1a65A1 TYR 116 HE2 0.01 0.05 -0.26 -0.04 6.85 6.61 1a65A1 CYS 117 H -0.25 0.16 -0.34 -0.55 8.50 7.52 1a65A1 CYS 117 HA -0.02 0.06 0.38 -0.75 4.58 4.25 1a65A1 CYS 117 HB2 -0.15 0.13 0.12 -0.04 2.97 3.03 1a65A1 CYS 117 HB3 -0.07 -0.06 0.13 -0.04 2.97 2.93 1a65A1 ASP 118 H 0.07 0.37 -0.52 -0.55 8.40 7.78 1a65A1 ASP 118 HA -0.03 0.14 0.71 -0.75 4.63 4.70 1a65A1 ASP 118 HB2 0.07 0.12 0.14 -0.04 2.71 3.00 1a65A1 ASP 118 HB3 0.07 -0.01 0.20 -0.04 2.70 2.92 1a65A1 GLY 119 H 0.32 0.53 -0.37 -0.55 8.43 8.36 1a65A1 GLY 119 HA2 0.53 0.03 0.26 -0.51 4.01 4.33 1a65A1 GLY 119 HA3 0.34 0.13 0.75 -0.51 4.01 4.72 1a65A1 LEU 120 H 0.25 0.22 -0.03 -0.55 8.37 8.27 1a65A1 LEU 120 HA 0.23 0.13 0.57 -0.75 4.35 4.52 1a65A1 LEU 120 HB2 0.18 0.05 -0.03 -0.04 1.64 1.81 1a65A1 LEU 120 HB3 0.21 -0.08 0.05 -0.04 1.64 1.77 1a65A1 LEU 120 HG 0.16 -0.16 -0.06 -0.04 1.64 1.55 1a65A1 LEU 120 HD13 0.22 0.03 -0.17 -0.04 0.93 0.97 1a65A1 LEU 120 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.90 1a65A1 ARG 121 H 0.17 0.60 0.26 -0.55 8.46 8.93 1a65A1 ARG 121 HA -0.15 0.17 0.65 -0.75 4.34 4.25 1a65A1 ARG 121 HB2 0.39 0.02 0.12 -0.04 1.90 2.39 1a65A1 ARG 121 HB3 0.37 -0.01 -0.05 -0.04 1.80 2.07 1a65A1 ARG 121 HG2 0.32 -0.12 -0.39 -0.04 1.67 1.43 1a65A1 ARG 121 HG3 0.20 0.01 -0.23 -0.04 1.67 1.61 1a65A1 ARG 121 HD2 0.32 0.01 0.01 -0.04 3.22 3.51 1a65A1 ARG 121 HD3 0.61 -0.00 -0.09 -0.04 3.22 3.70 1a65A1 GLY 122 H -0.37 0.54 0.35 -0.55 8.43 8.41 1a65A1 GLY 122 HA2 -0.06 0.06 0.44 -0.51 4.01 3.94 1a65A1 GLY 122 HA3 -0.19 0.17 0.26 -0.51 4.01 3.74 1a65A1 PRO 123 HA 0.16 0.15 0.59 -0.51 4.44 4.83 1a65A1 PRO 123 HB2 0.05 -0.03 -0.04 -0.04 2.28 2.22 1a65A1 PRO 123 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1a65A1 PRO 123 HG2 0.10 -0.05 0.04 -0.04 2.03 2.08 1a65A1 PRO 123 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 1a65A1 PRO 123 HD2 0.13 0.38 -0.01 -0.04 3.68 4.13 1a65A1 PRO 123 HD3 0.01 0.11 0.16 -0.04 3.65 3.89 1a65A1 MET 124 H 0.19 0.61 0.11 -0.55 8.47 8.84 1a65A1 MET 124 HA 0.23 0.32 0.85 -0.75 4.52 5.16 1a65A1 MET 124 HB2 0.42 0.03 -0.26 -0.04 2.15 2.30 1a65A1 MET 124 HB3 0.31 -0.08 -0.31 -0.04 2.03 1.91 1a65A1 MET 124 HG2 0.19 -0.05 -0.44 -0.04 2.63 2.29 1a65A1 MET 124 HG3 0.20 0.04 -0.26 -0.04 2.56 2.50 1a65A1 MET 124 HE3 -0.19 -0.01 -0.27 -0.04 2.10 1.58 1a65A1 VAL 125 H 0.09 0.64 0.25 -0.55 8.24 8.67 1a65A1 VAL 125 HA -0.13 0.21 1.09 -0.75 4.13 4.54 1a65A1 VAL 125 HB -0.17 -0.02 0.06 -0.04 2.12 1.94 1a65A1 VAL 125 HG13 -0.79 -0.02 -0.23 -0.04 0.97 -0.11 1a65A1 VAL 125 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.62 1a65A1 ILE 126 H -0.12 0.67 0.18 -0.55 8.25 8.44 1a65A1 ILE 126 HA 0.05 0.21 0.86 -0.75 4.18 4.54 1a65A1 ILE 126 HB 0.16 -0.02 0.16 -0.04 1.89 2.16 1a65A1 ILE 126 HG12 0.27 0.05 -0.31 -0.04 1.49 1.45 1a65A1 ILE 126 HG13 -0.00 0.06 -0.19 -0.04 1.21 1.04 1a65A1 ILE 126 HG23 0.09 0.01 -0.35 -0.04 0.93 0.65 1a65A1 ILE 126 HD13 0.18 0.02 -0.42 -0.04 0.88 0.62 1a65A1 TYR 127 H 0.10 0.50 0.19 -0.55 8.29 8.52 1a65A1 TYR 127 HA 0.03 0.08 0.53 -0.75 4.56 4.45 1a65A1 TYR 127 HB2 0.03 -0.00 0.07 -0.04 3.06 3.12 1a65A1 TYR 127 HB3 0.03 0.01 -0.04 -0.04 2.98 2.95 1a65A1 TYR 127 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 1a65A1 TYR 127 HE2 0.01 0.01 -0.14 -0.04 6.85 6.68 1a65A1 ASP 128 H 0.17 0.22 0.13 -0.55 8.40 8.38 1a65A1 ASP 128 HA 0.09 0.10 0.89 -0.75 4.63 4.96 1a65A1 ASP 128 HB2 0.07 0.10 0.01 -0.04 2.71 2.84 1a65A1 ASP 128 HB3 0.09 -0.04 0.16 -0.04 2.70 2.87 1a65A1 ASP 129 H 0.06 0.16 0.12 -0.55 8.40 8.19 1a65A1 ASP 129 HA 0.04 0.16 0.47 -0.75 4.63 4.55 1a65A1 ASP 129 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 1a65A1 ASP 129 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 1a65A1 ASN 130 H 0.04 0.01 -0.39 -0.55 8.53 7.65 1a65A1 ASN 130 HA 0.02 0.23 0.76 -0.75 4.76 5.01 1a65A1 ASN 130 HB2 0.02 -0.01 0.03 -0.04 2.88 2.89 1a65A1 ASN 130 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 1a65A1 ASN 130 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.89 1a65A1 ASN 130 HD22 0.01 0.07 -0.05 -0.04 7.74 7.73 1a65A1 ASP 131 H 0.05 0.37 -0.26 -0.55 8.40 8.01 1a65A1 ASP 131 HA 0.04 0.06 0.22 -0.75 4.63 4.20 1a65A1 ASP 131 HB2 0.11 0.12 0.15 -0.04 2.71 3.06 1a65A1 ASP 131 HB3 0.10 -0.05 0.05 -0.04 2.70 2.77 1a65A1 PRO 132 HA -0.03 0.10 0.34 -0.51 4.44 4.34 1a65A1 PRO 132 HB2 -0.30 0.02 -0.00 -0.04 2.28 1.96 1a65A1 PRO 132 HB3 -0.11 0.05 0.11 -0.04 2.02 2.02 1a65A1 PRO 132 HG2 -0.06 0.03 0.08 -0.04 2.03 2.04 1a65A1 PRO 132 HG3 -0.03 0.08 0.12 -0.04 2.03 2.15 1a65A1 PRO 132 HD2 -0.01 0.03 0.17 -0.04 3.68 3.84 1a65A1 PRO 132 HD3 0.01 0.20 0.13 -0.04 3.65 3.95 1a65A1 HIS 133 H 0.09 0.05 -0.41 -0.55 8.41 7.60 1a65A1 HIS 133 HA 0.02 0.23 0.84 -0.75 4.63 4.96 1a65A1 HIS 133 HB2 0.17 -0.03 -0.02 -0.04 3.26 3.33 1a65A1 HIS 133 HB3 0.22 -0.03 0.08 -0.04 3.20 3.43 1a65A1 HIS 133 HD2 0.09 -0.02 0.02 -0.04 6.97 7.02 1a65A1 HIS 133 HE1 0.06 0.01 0.04 -0.04 7.75 7.83 1a65A1 ALA 134 H -0.01 0.57 -0.17 -0.55 8.40 8.25 1a65A1 ALA 134 HA -0.59 0.03 0.29 -0.75 4.34 3.32 1a65A1 ALA 134 HB3 -0.08 0.01 0.06 -0.04 1.41 1.35 1a65A1 ALA 135 H -0.08 0.14 -0.33 -0.55 8.40 7.58 1a65A1 ALA 135 HA -0.12 0.11 0.44 -0.75 4.34 4.02 1a65A1 ALA 135 HB3 -0.03 -0.00 0.00 -0.04 1.41 1.34 1a65A1 LEU 136 H -0.19 0.47 -0.40 -0.55 8.37 7.70 1a65A1 LEU 136 HA -0.03 0.09 0.63 -0.75 4.35 4.29 1a65A1 LEU 136 HB2 0.01 0.24 0.13 -0.04 1.64 1.98 1a65A1 LEU 136 HB3 0.10 -0.07 -0.05 -0.04 1.64 1.59 1a65A1 LEU 136 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1a65A1 LEU 136 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1a65A1 LEU 136 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.77 1a65A1 TYR 137 H -0.58 0.40 -0.18 -0.55 8.29 7.39 1a65A1 TYR 137 HA -0.05 0.09 0.62 -0.75 4.56 4.47 1a65A1 TYR 137 HB2 -0.08 -0.05 -0.23 -0.04 3.06 2.66 1a65A1 TYR 137 HB3 -0.03 0.04 -0.36 -0.04 2.98 2.59 1a65A1 TYR 137 HD2 -0.03 -0.01 -0.42 -0.04 7.15 6.65 1a65A1 TYR 137 HE2 0.04 -0.03 -0.20 -0.04 6.85 6.62 1a65A1 ASP 138 H -0.03 0.38 0.26 -0.55 8.40 8.47 1a65A1 ASP 138 HA -0.06 0.20 0.78 -0.75 4.63 4.79 1a65A1 ASP 138 HB2 -0.25 0.05 0.11 -0.04 2.71 2.58 1a65A1 ASP 138 HB3 -0.11 -0.02 0.01 -0.04 2.70 2.54 1a65A1 GLU 139 H -0.11 0.34 0.31 -0.55 8.60 8.60 1a65A1 GLU 139 HA -0.01 0.25 0.91 -0.75 4.29 4.67 1a65A1 GLU 139 HB2 -0.19 -0.02 0.06 -0.04 2.09 1.90 1a65A1 GLU 139 HB3 0.01 -0.05 0.00 -0.04 1.99 1.91 1a65A1 GLU 139 HG2 -0.37 -0.06 -0.21 -0.04 2.34 1.66 1a65A1 GLU 139 HG3 -0.20 -0.01 -0.05 -0.04 2.34 2.04 1a65A1 ASP 140 H 0.02 0.24 -0.05 -0.55 8.40 8.06 1a65A1 ASP 140 HA -0.02 0.20 0.67 -0.75 4.63 4.71 1a65A1 ASP 140 HB2 -0.11 0.04 -0.20 -0.04 2.71 2.40 1a65A1 ASP 140 HB3 0.12 -0.00 0.02 -0.04 2.70 2.79 1a65A1 ASP 141 H 0.04 0.22 0.08 -0.55 8.40 8.20 1a65A1 ASP 141 HA 0.01 0.20 0.57 -0.75 4.63 4.66 1a65A1 ASP 141 HB2 -0.02 -0.08 0.19 -0.04 2.71 2.76 1a65A1 ASP 141 HB3 -0.04 0.16 -0.11 -0.04 2.70 2.67 1a65A1 GLU 142 H 0.03 0.19 0.14 -0.55 8.60 8.42 1a65A1 GLU 142 HA 0.07 0.11 0.28 -0.75 4.29 3.99 1a65A1 GLU 142 HB2 0.04 0.11 0.13 -0.04 2.09 2.33 1a65A1 GLU 142 HB3 0.06 -0.01 0.12 -0.04 1.99 2.11 1a65A1 GLU 142 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1a65A1 GLU 142 HG3 0.02 0.10 -0.02 -0.04 2.34 2.39 1a65A1 ASN 143 H 0.01 -0.03 -0.36 -0.55 8.53 7.60 1a65A1 ASN 143 HA -0.02 0.23 0.63 -0.75 4.76 4.85 1a65A1 ASN 143 HB2 0.01 -0.07 -0.01 -0.04 2.88 2.78 1a65A1 ASN 143 HB3 -0.03 0.06 0.15 -0.04 2.79 2.93 1a65A1 ASN 143 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1a65A1 ASN 143 HD22 -0.02 0.11 0.03 -0.04 7.74 7.82 1a65A1 THR 144 H -0.00 0.54 -0.23 -0.55 8.28 8.04 1a65A1 THR 144 HA -0.09 0.27 1.00 -0.75 4.39 4.83 1a65A1 THR 144 HB -0.09 0.03 0.12 -0.04 4.32 4.34 1a65A1 THR 144 HG23 0.09 -0.02 -0.19 -0.04 1.22 1.05 1a65A1 ILE 145 H -0.05 0.25 -0.18 -0.55 8.25 7.73 1a65A1 ILE 145 HA -0.11 0.10 0.95 -0.75 4.18 4.36 1a65A1 ILE 145 HB -0.03 0.12 0.13 -0.04 1.89 2.07 1a65A1 ILE 145 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.32 1a65A1 ILE 145 HG13 -0.02 -0.05 -0.19 -0.04 1.21 0.90 1a65A1 ILE 145 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 1a65A1 ILE 145 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1a65A1 ILE 146 H -0.14 0.90 0.27 -0.55 8.25 8.73 1a65A1 ILE 146 HA -0.09 0.17 0.95 -0.75 4.18 4.46 1a65A1 ILE 146 HB -0.14 -0.05 0.02 -0.04 1.89 1.69 1a65A1 ILE 146 HG12 -0.02 0.07 -0.22 -0.04 1.49 1.27 1a65A1 ILE 146 HG13 -0.08 -0.04 -0.60 -0.04 1.21 0.44 1a65A1 ILE 146 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 1a65A1 ILE 146 HD13 0.14 -0.02 -0.19 -0.04 0.88 0.77 1a65A1 THR 147 H -0.13 0.14 0.14 -0.55 8.28 7.88 1a65A1 THR 147 HA -0.23 0.28 1.12 -0.75 4.39 4.81 1a65A1 THR 147 HB -0.18 0.08 0.01 -0.04 4.32 4.19 1a65A1 THR 147 HG23 -0.10 0.02 -0.07 -0.04 1.22 1.02 1a65A1 LEU 148 H -0.34 0.70 0.36 -0.55 8.37 8.55 1a65A1 LEU 148 HA -0.55 0.35 0.95 -0.75 4.35 4.34 1a65A1 LEU 148 HB2 -0.64 -0.10 0.08 -0.04 1.64 0.93 1a65A1 LEU 148 HB3 -1.95 0.01 -0.04 -0.04 1.64 -0.38 1a65A1 LEU 148 HG -0.41 -0.00 -0.29 -0.04 1.64 0.90 1a65A1 LEU 148 HD13 -0.33 -0.01 -0.20 -0.04 0.93 0.35 1a65A1 LEU 148 HD23 -0.36 0.04 -0.20 -0.04 0.89 0.33 1a65A1 ALA 149 H -0.35 0.56 0.24 -0.55 8.40 8.30 1a65A1 ALA 149 HA 0.22 0.02 0.66 -0.75 4.34 4.49 1a65A1 ALA 149 HB3 0.07 0.04 -0.13 -0.04 1.41 1.36 1a65A1 ASP 150 H 0.40 0.09 0.13 -0.55 8.40 8.46 1a65A1 ASP 150 HA 0.30 0.23 0.79 -0.75 4.63 5.20 1a65A1 ASP 150 HB2 -0.10 0.02 0.06 -0.04 2.71 2.65 1a65A1 ASP 150 HB3 0.07 0.02 0.12 -0.04 2.70 2.87 1a65A1 TRP 151 H -0.01 0.47 0.32 -0.55 7.97 8.20 1a65A1 TRP 151 HA -0.06 0.24 0.80 -0.75 4.62 4.84 1a65A1 TRP 151 HB2 0.03 0.05 -0.34 -0.04 3.23 2.92 1a65A1 TRP 151 HB3 -0.05 -0.08 -0.10 -0.04 3.23 2.95 1a65A1 TRP 151 HD1 0.08 -0.11 -0.32 -0.04 7.22 6.83 1a65A1 TRP 151 HE1 0.22 0.01 -0.15 -0.04 10.20 10.24 1a65A1 TRP 151 HE3 0.17 0.08 0.02 -0.04 7.59 7.82 1a65A1 TRP 151 HZ2 0.11 0.01 -0.12 -0.04 7.44 7.40 1a65A1 TRP 151 HZ3 0.19 -0.01 -0.19 -0.04 7.13 7.08 1a65A1 TRP 151 HH2 -0.02 0.02 -0.06 -0.04 7.19 7.08 1a65A1 TYR 152 H -0.91 0.36 0.14 -0.55 8.29 7.34 1a65A1 TYR 152 HA -0.36 -0.03 0.96 -0.75 4.56 4.38 1a65A1 TYR 152 HB2 -0.36 0.18 0.02 -0.04 3.06 2.86 1a65A1 TYR 152 HB3 -0.26 -0.02 0.07 -0.04 2.98 2.74 1a65A1 TYR 152 HD2 -0.21 0.14 -0.06 -0.04 7.15 6.98 1a65A1 TYR 152 HE2 -0.04 -0.02 -0.30 -0.04 6.85 6.44 1a65A1 HIS 153 H -0.33 0.11 0.16 -0.55 8.41 7.80 1a65A1 HIS 153 HA -0.29 0.16 0.53 -0.75 4.63 4.29 1a65A1 HIS 153 HB2 -0.52 -0.01 0.10 -0.04 3.26 2.79 1a65A1 HIS 153 HB3 -1.12 0.04 0.09 -0.04 3.20 2.17 1a65A1 HIS 153 HD2 -0.04 0.09 -0.29 -0.04 6.97 6.69 1a65A1 HIS 153 HE1 -2.18 0.04 -0.06 -0.04 7.75 5.51 1a65A1 ILE 154 H -0.09 0.06 -0.21 -0.55 8.25 7.46 1a65A1 ILE 154 HA 0.00 0.30 1.05 -0.75 4.18 4.78 1a65A1 ILE 154 HB -0.01 0.02 0.08 -0.04 1.89 1.95 1a65A1 ILE 154 HG12 -0.06 0.18 -0.39 -0.04 1.49 1.18 1a65A1 ILE 154 HG13 -0.04 0.09 -0.16 -0.04 1.21 1.05 1a65A1 ILE 154 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 1a65A1 ILE 154 HD13 -0.08 -0.06 -0.08 -0.04 0.88 0.62 1a65A1 PRO 155 HA -0.08 0.04 0.38 -0.51 4.44 4.27 1a65A1 PRO 155 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 1a65A1 PRO 155 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 1a65A1 PRO 155 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1a65A1 PRO 155 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 1a65A1 PRO 155 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1a65A1 PRO 155 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 1a65A1 ALA 156 H -0.08 0.11 0.15 -0.55 8.40 8.03 1a65A1 ALA 156 HA -0.16 0.06 0.19 -0.75 4.34 3.68 1a65A1 ALA 156 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.35 1a65A1 PRO 157 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1a65A1 PRO 157 HB2 -0.00 0.12 -0.14 -0.04 2.28 2.22 1a65A1 PRO 157 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 1a65A1 PRO 157 HG2 0.02 0.13 -0.09 -0.04 2.03 2.05 1a65A1 PRO 157 HG3 0.00 -0.10 0.01 -0.04 2.03 1.91 1a65A1 PRO 157 HD2 -0.02 0.23 -0.14 -0.04 3.68 3.71 1a65A1 PRO 157 HD3 -0.02 -0.04 0.14 -0.04 3.65 3.68 1a65A1 SER 158 H -0.04 0.37 -0.35 -0.55 8.46 7.89 1a65A1 SER 158 HA -0.03 0.07 0.54 -0.75 4.49 4.31 1a65A1 SER 158 HB2 -0.04 0.08 -0.04 -0.04 3.95 3.92 1a65A1 SER 158 HB3 -0.03 0.15 0.22 -0.04 3.93 4.23 1a65A1 ILE 159 H -0.09 0.45 -0.32 -0.55 8.25 7.74 1a65A1 ILE 159 HA -0.11 -0.04 0.45 -0.75 4.18 3.72 1a65A1 ILE 159 HB -0.20 0.13 0.10 -0.04 1.89 1.87 1a65A1 ILE 159 HG12 -0.20 -0.08 -0.03 -0.04 1.49 1.13 1a65A1 ILE 159 HG13 -0.19 0.13 -0.12 -0.04 1.21 0.99 1a65A1 ILE 159 HG23 -0.29 -0.03 -0.32 -0.04 0.93 0.25 1a65A1 ILE 159 HD13 -0.58 -0.04 -0.03 -0.04 0.88 0.19 1a65A1 GLN 160 H -0.09 0.11 0.17 -0.55 8.47 8.12 1a65A1 GLN 160 HA -0.07 0.12 0.82 -0.75 4.36 4.48 1a65A1 GLN 160 HB2 -0.04 0.05 0.01 -0.04 2.15 2.13 1a65A1 GLN 160 HB3 -0.05 0.03 0.15 -0.04 2.02 2.10 1a65A1 GLN 160 HG2 -0.05 -0.02 -0.26 -0.04 2.40 2.02 1a65A1 GLN 160 HG3 -0.03 -0.03 -0.04 -0.04 2.39 2.25 1a65A1 GLN 160 HE21 -0.02 -0.05 0.02 -0.04 6.97 6.87 1a65A1 GLN 160 HE22 -0.03 0.09 0.02 -0.04 7.69 7.74 1a65A1 GLY 161 H -0.07 0.13 0.09 -0.55 8.43 8.03 1a65A1 GLY 161 HA2 -0.06 -0.02 0.28 -0.51 4.01 3.69 1a65A1 GLY 161 HA3 -0.07 0.12 0.61 -0.51 4.01 4.17 1a65A1 ALA 162 H -0.08 0.06 0.10 -0.55 8.40 7.94 1a65A1 ALA 162 HA -0.16 0.05 0.51 -0.75 4.34 3.98 1a65A1 ALA 162 HB3 -0.07 0.01 0.07 -0.04 1.41 1.37 1a65A1 ALA 163 H -0.40 0.08 0.11 -0.55 8.40 7.65 1a65A1 ALA 163 HA -0.26 0.08 0.39 -0.75 4.34 3.79 1a65A1 ALA 163 HB3 -0.78 0.00 0.01 -0.04 1.41 0.61 1a65A1 GLN 164 H 0.00 0.25 0.08 -0.55 8.47 8.26 1a65A1 GLN 164 HA -0.01 0.16 0.67 -0.75 4.36 4.43 1a65A1 GLN 164 HB2 -0.04 -0.02 0.05 -0.04 2.15 2.10 1a65A1 GLN 164 HB3 -0.05 -0.12 -0.15 -0.04 2.02 1.66 1a65A1 GLN 164 HG2 -0.06 0.19 -0.47 -0.04 2.40 2.01 1a65A1 GLN 164 HG3 -0.05 -0.04 -0.11 -0.04 2.39 2.15 1a65A1 GLN 164 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 1a65A1 GLN 164 HE22 -0.06 0.04 -0.19 -0.04 7.69 7.44 1a65A1 PRO 165 HA -0.67 0.08 0.47 -0.51 4.44 3.81 1a65A1 PRO 165 HB2 -0.15 0.10 0.01 -0.04 2.28 2.21 1a65A1 PRO 165 HB3 -0.38 -0.04 0.11 -0.04 2.02 1.67 1a65A1 PRO 165 HG2 -0.10 0.20 0.10 -0.04 2.03 2.19 1a65A1 PRO 165 HG3 -0.11 0.01 0.05 -0.04 2.03 1.93 1a65A1 PRO 165 HD2 -0.05 0.04 -0.07 -0.04 3.68 3.56 1a65A1 PRO 165 HD3 0.04 0.17 -0.06 -0.04 3.65 3.76 1a65A1 ASP 166 H -0.43 0.43 0.49 -0.55 8.40 8.34 1a65A1 ASP 166 HA -0.20 0.02 0.78 -0.75 4.63 4.48 1a65A1 ASP 166 HB2 -0.76 0.09 0.07 -0.04 2.71 2.07 1a65A1 ASP 166 HB3 -0.86 0.01 0.02 -0.04 2.70 1.83 1a65A1 ALA 167 H -0.11 0.33 0.21 -0.55 8.40 8.28 1a65A1 ALA 167 HA 0.06 0.17 0.59 -0.75 4.34 4.41 1a65A1 ALA 167 HB3 0.18 0.02 -0.26 -0.04 1.41 1.31 1a65A1 THR 168 H 0.09 0.20 0.21 -0.55 8.28 8.24 1a65A1 THR 168 HA 0.24 0.20 0.94 -0.75 4.39 5.01 1a65A1 THR 168 HB 0.07 -0.11 0.26 -0.04 4.32 4.50 1a65A1 THR 168 HG23 -0.28 0.02 -0.18 -0.04 1.22 0.73 1a65A1 LEU 169 H 0.02 0.75 0.19 -0.55 8.37 8.79 1a65A1 LEU 169 HA -0.06 0.28 0.49 -0.75 4.35 4.31 1a65A1 LEU 169 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 1a65A1 LEU 169 HB3 -0.15 -0.14 -0.23 -0.04 1.64 1.08 1a65A1 LEU 169 HG -0.24 0.10 -0.53 -0.04 1.64 0.93 1a65A1 LEU 169 HD13 -0.04 -0.00 -0.59 -0.04 0.93 0.25 1a65A1 LEU 169 HD23 -0.41 -0.01 -0.26 -0.04 0.89 0.18 1a65A1 ILE 170 H -0.09 0.94 0.26 -0.55 8.25 8.81 1a65A1 ILE 170 HA -0.19 0.33 0.95 -0.75 4.18 4.52 1a65A1 ILE 170 HB -0.04 0.07 0.11 -0.04 1.89 1.98 1a65A1 ILE 170 HG12 -0.18 0.00 -0.15 -0.04 1.49 1.12 1a65A1 ILE 170 HG13 -0.13 -0.03 -0.37 -0.04 1.21 0.64 1a65A1 ILE 170 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1a65A1 ILE 170 HD13 -0.01 -0.01 -0.40 -0.04 0.88 0.42 1a65A1 ASN 171 H -0.14 0.49 0.22 -0.55 8.53 8.55 1a65A1 ASN 171 HA -0.11 -0.00 0.37 -0.75 4.76 4.27 1a65A1 ASN 171 HB2 -0.06 0.04 -0.20 -0.04 2.88 2.62 1a65A1 ASN 171 HB3 -0.06 0.04 0.24 -0.04 2.79 2.96 1a65A1 ASN 171 HD21 -0.06 0.30 0.17 -0.04 7.03 7.40 1a65A1 ASN 171 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.60 1a65A1 GLY 172 H -0.17 0.04 -0.42 -0.55 8.43 7.34 1a65A1 GLY 172 HA2 -0.31 -0.04 0.21 -0.51 4.01 3.36 1a65A1 GLY 172 HA3 -0.22 0.13 0.35 -0.51 4.01 3.76 1a65A1 LYS 173 H -0.10 0.45 -0.29 -0.55 8.42 7.92 1a65A1 LYS 173 HA -0.08 0.32 1.05 -0.75 4.32 4.85 1a65A1 LYS 173 HB2 -0.03 -0.17 0.08 -0.04 1.87 1.71 1a65A1 LYS 173 HB3 -0.02 0.29 0.19 -0.04 1.79 2.21 1a65A1 LYS 173 HG2 -0.05 0.06 -0.12 -0.04 1.46 1.31 1a65A1 LYS 173 HG3 -0.06 0.12 -0.22 -0.04 1.46 1.26 1a65A1 LYS 173 HD2 -0.02 -0.09 -0.24 -0.04 1.69 1.30 1a65A1 LYS 173 HD3 -0.01 0.09 -0.20 -0.04 1.68 1.52 1a65A1 LYS 173 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1a65A1 LYS 173 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.95 1a65A1 GLY 174 H 0.00 0.61 0.39 -0.55 8.43 8.89 1a65A1 GLY 174 HA2 0.03 0.10 0.44 -0.51 4.01 4.06 1a65A1 GLY 174 HA3 0.02 0.22 0.68 -0.51 4.01 4.42 1a65A1 ARG 175 H 0.06 0.13 0.34 -0.55 8.46 8.44 1a65A1 ARG 175 HA 0.13 0.23 1.05 -0.75 4.34 5.00 1a65A1 ARG 175 HB2 0.02 -0.04 -0.12 -0.04 1.90 1.72 1a65A1 ARG 175 HB3 -0.02 0.06 -0.08 -0.04 1.80 1.72 1a65A1 ARG 175 HG2 0.01 0.05 0.10 -0.04 1.67 1.79 1a65A1 ARG 175 HG3 0.04 0.04 -0.41 -0.04 1.67 1.30 1a65A1 ARG 175 HD2 0.03 0.05 -0.16 -0.04 3.22 3.11 1a65A1 ARG 175 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1a65A1 TYR 176 H -0.00 0.22 0.20 -0.55 8.29 8.16 1a65A1 TYR 176 HA 0.03 0.25 1.07 -0.75 4.56 5.15 1a65A1 TYR 176 HB2 0.04 0.06 0.15 -0.04 3.06 3.28 1a65A1 TYR 176 HB3 0.10 -0.06 -0.12 -0.04 2.98 2.86 1a65A1 TYR 176 HD2 0.18 0.09 -0.05 -0.04 7.15 7.33 1a65A1 TYR 176 HE2 0.17 0.03 -0.12 -0.04 6.85 6.88 1a65A1 VAL 177 H 0.11 0.20 0.19 -0.55 8.24 8.19 1a65A1 VAL 177 HA -0.03 0.06 0.47 -0.75 4.13 3.87 1a65A1 VAL 177 HB 0.04 -0.02 0.18 -0.04 2.12 2.27 1a65A1 VAL 177 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 1a65A1 VAL 177 HG23 -0.01 0.03 0.03 -0.04 0.95 0.95 1a65A1 GLY 178 H -0.07 0.15 0.21 -0.55 8.43 8.17 1a65A1 GLY 178 HA2 -0.04 -0.05 0.35 -0.51 4.01 3.76 1a65A1 GLY 178 HA3 0.00 0.04 0.45 -0.51 4.01 3.99 1a65A1 GLY 179 H -0.44 0.64 -0.28 -0.55 8.43 7.79 1a65A1 GLY 179 HA2 -0.52 0.07 0.54 -0.51 4.01 3.59 1a65A1 GLY 179 HA3 -1.53 -0.02 0.33 -0.51 4.01 2.28 1a65A1 PRO 180 HA -0.04 0.05 0.46 -0.51 4.44 4.41 1a65A1 PRO 180 HB2 0.02 0.01 -0.13 -0.04 2.28 2.13 1a65A1 PRO 180 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1a65A1 PRO 180 HG2 0.09 0.03 0.10 -0.04 2.03 2.22 1a65A1 PRO 180 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 1a65A1 PRO 180 HD2 -0.12 0.16 0.24 -0.04 3.68 3.91 1a65A1 PRO 180 HD3 -0.01 0.12 0.21 -0.04 3.65 3.93 1a65A1 ALA 181 H -0.01 0.07 0.06 -0.55 8.40 7.98 1a65A1 ALA 181 HA 0.00 0.22 0.55 -0.75 4.34 4.35 1a65A1 ALA 181 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 1a65A1 ALA 182 H 0.02 0.50 -0.24 -0.55 8.40 8.14 1a65A1 ALA 182 HA 0.03 -0.08 0.42 -0.75 4.34 3.96 1a65A1 ALA 182 HB3 0.06 0.04 -0.11 -0.04 1.41 1.37 1a65A1 GLU 183 H 0.03 0.02 0.12 -0.55 8.60 8.21 1a65A1 GLU 183 HA 0.03 -0.04 0.42 -0.75 4.29 3.95 1a65A1 GLU 183 HB2 0.01 -0.06 0.15 -0.04 2.09 2.15 1a65A1 GLU 183 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 1a65A1 GLU 183 HG2 0.01 0.18 -0.19 -0.04 2.34 2.30 1a65A1 GLU 183 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1a65A1 LEU 184 H 0.04 0.03 0.16 -0.55 8.37 8.05 1a65A1 LEU 184 HA 0.04 0.17 0.75 -0.75 4.35 4.55 1a65A1 LEU 184 HB2 0.07 -0.10 0.04 -0.04 1.64 1.61 1a65A1 LEU 184 HB3 0.11 0.03 0.11 -0.04 1.64 1.85 1a65A1 LEU 184 HG 0.09 0.02 -0.01 -0.04 1.64 1.70 1a65A1 LEU 184 HD13 0.28 -0.02 -0.06 -0.04 0.93 1.09 1a65A1 LEU 184 HD23 0.08 0.08 -0.08 -0.04 0.89 0.92 1a65A1 SER 185 H 0.02 0.20 0.19 -0.55 8.46 8.33 1a65A1 SER 185 HA -0.01 0.09 0.62 -0.75 4.49 4.43 1a65A1 SER 185 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1a65A1 SER 185 HB3 -0.02 -0.03 -0.07 -0.04 3.93 3.76 1a65A1 ILE 186 H -0.02 0.21 0.20 -0.55 8.25 8.09 1a65A1 ILE 186 HA -0.02 0.23 0.97 -0.75 4.18 4.60 1a65A1 ILE 186 HB -0.03 -0.04 0.12 -0.04 1.89 1.91 1a65A1 ILE 186 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.29 1a65A1 ILE 186 HG13 -0.01 0.08 -0.28 -0.04 1.21 0.95 1a65A1 ILE 186 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1a65A1 ILE 186 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1a65A1 VAL 187 H -0.04 0.82 0.35 -0.55 8.24 8.82 1a65A1 VAL 187 HA -0.08 0.19 0.95 -0.75 4.13 4.44 1a65A1 VAL 187 HB -0.08 -0.06 0.14 -0.04 2.12 2.09 1a65A1 VAL 187 HG13 -0.16 0.02 -0.13 -0.04 0.97 0.66 1a65A1 VAL 187 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 1a65A1 ASN 188 H -0.10 0.18 0.10 -0.55 8.53 8.17 1a65A1 ASN 188 HA -0.11 0.28 0.93 -0.75 4.76 5.10 1a65A1 ASN 188 HB2 -0.07 -0.04 0.12 -0.04 2.88 2.85 1a65A1 ASN 188 HB3 -0.06 0.00 -0.00 -0.04 2.79 2.68 1a65A1 ASN 188 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.86 1a65A1 ASN 188 HD22 -0.04 0.11 -0.03 -0.04 7.74 7.74 1a65A1 VAL 189 H -0.23 0.62 0.31 -0.55 8.24 8.39 1a65A1 VAL 189 HA -0.43 0.19 0.85 -0.75 4.13 3.99 1a65A1 VAL 189 HB -0.44 -0.03 -0.01 -0.04 2.12 1.60 1a65A1 VAL 189 HG13 -0.94 0.01 -0.27 -0.04 0.97 -0.27 1a65A1 VAL 189 HG23 -0.74 -0.01 -0.27 -0.04 0.95 -0.12 1a65A1 GLU 190 H 0.17 0.23 0.14 -0.55 8.60 8.59 1a65A1 GLU 190 HA 0.00 0.11 1.13 -0.75 4.29 4.78 1a65A1 GLU 190 HB2 0.10 -0.04 0.08 -0.04 2.09 2.18 1a65A1 GLU 190 HB3 0.06 0.13 -0.01 -0.04 1.99 2.13 1a65A1 GLU 190 HG2 0.04 0.02 -0.01 -0.04 2.34 2.34 1a65A1 GLU 190 HG3 0.06 -0.05 -0.22 -0.04 2.34 2.09 1a65A1 GLN 191 H 0.15 0.11 0.19 -0.55 8.47 8.37 1a65A1 GLN 191 HA 0.25 0.25 0.45 -0.75 4.36 4.55 1a65A1 GLN 191 HB2 0.33 -0.02 0.15 -0.04 2.15 2.57 1a65A1 GLN 191 HB3 0.14 -0.04 0.12 -0.04 2.02 2.20 1a65A1 GLN 191 HG2 0.12 -0.01 -0.03 -0.04 2.40 2.44 1a65A1 GLN 191 HG3 0.24 0.16 0.04 -0.04 2.39 2.78 1a65A1 GLN 191 HE21 0.01 -0.14 -0.03 -0.04 6.97 6.78 1a65A1 GLN 191 HE22 0.02 0.38 -0.19 -0.04 7.69 7.86 1a65A1 GLY 192 H 0.12 0.58 0.29 -0.55 8.43 8.88 1a65A1 GLY 192 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 1a65A1 GLY 192 HA3 0.05 0.09 0.61 -0.51 4.01 4.24 1a65A1 LYS 193 H 0.07 0.48 -0.13 -0.55 8.42 8.28 1a65A1 LYS 193 HA -0.07 0.13 0.83 -0.75 4.32 4.46 1a65A1 LYS 193 HB2 0.03 0.08 0.12 -0.04 1.87 2.05 1a65A1 LYS 193 HB3 -0.46 -0.02 0.04 -0.04 1.79 1.30 1a65A1 LYS 193 HG2 -0.08 0.02 -0.03 -0.04 1.46 1.33 1a65A1 LYS 193 HG3 -0.01 0.06 -0.11 -0.04 1.46 1.37 1a65A1 LYS 193 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 1a65A1 LYS 193 HD3 -0.19 -0.03 -0.02 -0.04 1.68 1.41 1a65A1 LYS 193 HE2 -0.09 0.01 -0.04 -0.04 2.99 2.83 1a65A1 LYS 193 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 1a65A1 LYS 194 H -0.17 0.13 0.25 -0.55 8.42 8.07 1a65A1 LYS 194 HA 0.07 0.32 1.10 -0.75 4.32 5.05 1a65A1 LYS 194 HB2 0.01 -0.15 0.21 -0.04 1.87 1.90 1a65A1 LYS 194 HB3 0.06 0.09 0.12 -0.04 1.79 2.03 1a65A1 LYS 194 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.35 1a65A1 LYS 194 HG3 0.00 -0.02 -0.20 -0.04 1.46 1.20 1a65A1 LYS 194 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1a65A1 LYS 194 HD3 0.04 0.17 0.03 -0.04 1.68 1.87 1a65A1 LYS 194 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1a65A1 LYS 194 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1a65A1 TYR 195 H 0.18 0.65 0.39 -0.55 8.29 8.96 1a65A1 TYR 195 HA -0.02 0.17 1.20 -0.75 4.56 5.15 1a65A1 TYR 195 HB2 -0.09 -0.03 0.08 -0.04 3.06 2.97 1a65A1 TYR 195 HB3 -0.12 0.07 -0.11 -0.04 2.98 2.78 1a65A1 TYR 195 HD2 -0.06 0.06 -0.11 -0.04 7.15 7.00 1a65A1 TYR 195 HE2 -0.07 0.06 -0.06 -0.04 6.85 6.74 1a65A1 ARG 196 H -0.20 0.65 0.26 -0.55 8.46 8.62 1a65A1 ARG 196 HA -0.35 0.13 0.70 -0.75 4.34 4.06 1a65A1 ARG 196 HB2 -1.72 -0.01 -0.04 -0.04 1.90 0.09 1a65A1 ARG 196 HB3 -0.69 -0.02 0.17 -0.04 1.80 1.21 1a65A1 ARG 196 HG2 -0.32 0.00 -0.25 -0.04 1.67 1.06 1a65A1 ARG 196 HG3 -0.36 0.02 -0.16 -0.04 1.67 1.13 1a65A1 ARG 196 HD2 -0.61 0.01 -0.14 -0.04 3.22 2.45 1a65A1 ARG 196 HD3 -0.31 -0.03 -0.11 -0.04 3.22 2.73 1a65A1 MET 197 H -0.47 0.66 0.30 -0.55 8.47 8.40 1a65A1 MET 197 HA -0.30 0.31 0.86 -0.75 4.52 4.64 1a65A1 MET 197 HB2 -1.92 -0.02 0.10 -0.04 2.15 0.27 1a65A1 MET 197 HB3 -0.60 0.02 -0.06 -0.04 2.03 1.35 1a65A1 MET 197 HG2 -0.25 -0.03 -0.07 -0.04 2.63 2.24 1a65A1 MET 197 HG3 -0.18 -0.03 -0.06 -0.04 2.56 2.25 1a65A1 MET 197 HE3 -0.27 -0.00 -0.11 -0.04 2.10 1.67 1a65A1 ARG 198 H -0.23 0.76 0.37 -0.55 8.46 8.81 1a65A1 ARG 198 HA -0.20 0.12 0.95 -0.75 4.34 4.45 1a65A1 ARG 198 HB2 -0.14 -0.01 0.15 -0.04 1.90 1.86 1a65A1 ARG 198 HB3 -0.16 -0.01 -0.02 -0.04 1.80 1.57 1a65A1 ARG 198 HG2 -0.18 -0.04 -0.18 -0.04 1.67 1.23 1a65A1 ARG 198 HG3 -0.18 0.12 -0.33 -0.04 1.67 1.24 1a65A1 ARG 198 HD2 -0.11 0.01 -0.15 -0.04 3.22 2.93 1a65A1 ARG 198 HD3 -0.20 -0.02 -0.14 -0.04 3.22 2.82 1a65A1 LEU 199 H -0.11 0.95 0.36 -0.55 8.37 9.02 1a65A1 LEU 199 HA -0.20 0.35 0.95 -0.75 4.35 4.70 1a65A1 LEU 199 HB2 -0.06 -0.03 -0.08 -0.04 1.64 1.43 1a65A1 LEU 199 HB3 0.00 -0.05 0.16 -0.04 1.64 1.71 1a65A1 LEU 199 HG -0.28 -0.00 -0.32 -0.04 1.64 1.00 1a65A1 LEU 199 HD13 -0.76 0.04 -0.14 -0.04 0.93 0.02 1a65A1 LEU 199 HD23 -0.51 -0.02 -0.17 -0.04 0.89 0.15 1a65A1 ILE 200 H -0.23 0.70 0.41 -0.55 8.25 8.58 1a65A1 ILE 200 HA -0.27 0.25 1.13 -0.75 4.18 4.54 1a65A1 ILE 200 HB -0.25 -0.09 0.06 -0.04 1.89 1.57 1a65A1 ILE 200 HG12 -0.17 0.04 -0.25 -0.04 1.49 1.07 1a65A1 ILE 200 HG13 -0.17 -0.10 -0.62 -0.04 1.21 0.28 1a65A1 ILE 200 HG23 -0.46 0.02 -0.33 -0.04 0.93 0.12 1a65A1 ILE 200 HD13 -0.08 -0.00 -0.09 -0.04 0.88 0.67 1a65A1 SER 201 H -0.38 0.69 0.17 -0.55 8.46 8.39 1a65A1 SER 201 HA -0.23 0.11 0.91 -0.75 4.49 4.53 1a65A1 SER 201 HB2 0.10 0.02 -0.08 -0.04 3.95 3.95 1a65A1 SER 201 HB3 -0.15 0.14 0.10 -0.04 3.93 3.99 1a65A1 LEU 202 H -0.25 0.81 0.33 -0.55 8.37 8.72 1a65A1 LEU 202 HA -1.50 0.19 0.71 -0.75 4.35 3.00 1a65A1 LEU 202 HB2 -0.06 0.06 0.09 -0.04 1.64 1.69 1a65A1 LEU 202 HB3 0.03 -0.00 0.11 -0.04 1.64 1.74 1a65A1 LEU 202 HG -0.28 -0.01 -0.13 -0.04 1.64 1.17 1a65A1 LEU 202 HD13 -0.05 -0.00 -0.18 -0.04 0.93 0.66 1a65A1 LEU 202 HD23 -0.20 0.00 -0.25 -0.04 0.89 0.40 1a65A1 SER 203 H -0.04 0.00 -0.27 -0.55 8.46 7.60 1a65A1 SER 203 HA 0.25 -0.05 0.41 -0.75 4.49 4.34 1a65A1 SER 203 HB2 0.31 0.02 -0.02 -0.04 3.95 4.23 1a65A1 SER 203 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 1a65A1 CYS 204 H 0.12 0.09 0.23 -0.55 8.50 8.39 1a65A1 CYS 204 HA -0.08 0.24 0.73 -0.75 4.58 4.72 1a65A1 CYS 204 HB2 -0.00 0.02 0.15 -0.04 2.97 3.09 1a65A1 CYS 204 HB3 -0.38 -0.08 0.10 -0.04 2.97 2.58 1a65A1 ASP 205 H -0.03 0.03 -0.10 -0.55 8.40 7.75 1a65A1 ASP 205 HA -0.06 0.05 0.56 -0.75 4.63 4.43 1a65A1 ASP 205 HB2 0.16 0.09 -0.28 -0.04 2.71 2.63 1a65A1 ASP 205 HB3 0.13 -0.03 -0.08 -0.04 2.70 2.68 1a65A1 PRO 206 HA -0.27 0.07 0.47 -0.51 4.44 4.19 1a65A1 PRO 206 HB2 -0.98 0.15 -0.02 -0.04 2.28 1.39 1a65A1 PRO 206 HB3 -0.36 -0.00 0.16 -0.04 2.02 1.77 1a65A1 PRO 206 HG2 -0.54 -0.00 0.05 -0.04 2.03 1.49 1a65A1 PRO 206 HG3 -0.21 0.08 0.07 -0.04 2.03 1.94 1a65A1 PRO 206 HD2 -0.06 -0.20 0.21 -0.04 3.68 3.59 1a65A1 PRO 206 HD3 -0.01 0.19 0.10 -0.04 3.65 3.89 1a65A1 ASN 207 H -0.36 0.07 0.25 -0.55 8.53 7.94 1a65A1 ASN 207 HA -0.36 0.28 0.77 -0.75 4.76 4.70 1a65A1 ASN 207 HB2 -0.69 -0.00 -0.15 -0.04 2.88 2.00 1a65A1 ASN 207 HB3 -0.27 -0.03 -0.02 -0.04 2.79 2.43 1a65A1 ASN 207 HD21 -0.04 0.03 0.01 -0.04 7.03 6.99 1a65A1 ASN 207 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 1a65A1 TRP 208 H 0.00 0.39 0.23 -0.55 7.97 8.05 1a65A1 TRP 208 HA -0.07 0.40 0.78 -0.75 4.62 4.98 1a65A1 TRP 208 HB2 -0.04 -0.05 -0.11 -0.04 3.23 2.98 1a65A1 TRP 208 HB3 0.03 0.05 -0.30 -0.04 3.23 2.96 1a65A1 TRP 208 HD1 -0.02 0.05 -0.80 -0.04 7.22 6.40 1a65A1 TRP 208 HE1 -0.03 0.01 -0.11 -0.04 10.20 10.02 1a65A1 TRP 208 HE3 -0.10 0.04 -0.18 -0.04 7.59 7.31 1a65A1 TRP 208 HZ2 -0.03 0.05 -0.41 -0.04 7.44 7.02 1a65A1 TRP 208 HZ3 -0.13 -0.11 -0.15 -0.04 7.13 6.69 1a65A1 TRP 208 HH2 -0.04 -0.18 -0.32 -0.04 7.19 6.61 1a65A1 GLN 209 H 0.17 0.58 0.22 -0.55 8.47 8.90 1a65A1 GLN 209 HA 0.05 0.15 0.80 -0.75 4.36 4.61 1a65A1 GLN 209 HB2 0.09 -0.00 0.19 -0.04 2.15 2.38 1a65A1 GLN 209 HB3 0.04 -0.00 -0.02 -0.04 2.02 2.00 1a65A1 GLN 209 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.25 1a65A1 GLN 209 HG3 0.01 0.03 -0.04 -0.04 2.39 2.36 1a65A1 GLN 209 HE21 -0.00 -0.03 -0.09 -0.04 6.97 6.81 1a65A1 GLN 209 HE22 -0.01 0.02 -0.08 -0.04 7.69 7.58 1a65A1 PHE 210 H 0.14 0.74 0.38 -0.55 8.34 9.05 1a65A1 PHE 210 HA -0.01 0.46 1.13 -0.75 4.62 5.45 1a65A1 PHE 210 HB2 -0.03 -0.04 -0.13 -0.04 3.15 2.92 1a65A1 PHE 210 HB3 -0.08 -0.06 0.07 -0.04 3.06 2.94 1a65A1 PHE 210 HD2 -0.16 -0.04 -0.23 -0.04 7.28 6.81 1a65A1 PHE 210 HE2 -0.19 -0.03 -0.22 -0.04 7.38 6.89 1a65A1 PHE 210 HZ 0.07 -0.02 -0.19 -0.04 7.32 7.13 1a65A1 SER 211 H -0.75 0.66 0.39 -0.55 8.46 8.22 1a65A1 SER 211 HA -0.39 0.14 0.56 -0.75 4.49 4.05 1a65A1 SER 211 HB2 -0.17 0.05 0.18 -0.04 3.95 3.97 1a65A1 SER 211 HB3 -0.15 0.03 -0.03 -0.04 3.93 3.75 1a65A1 ILE 212 H -0.23 0.35 0.17 -0.55 8.25 7.99 1a65A1 ILE 212 HA -0.19 0.21 0.94 -0.75 4.18 4.39 1a65A1 ILE 212 HB -0.12 0.00 0.03 -0.04 1.89 1.77 1a65A1 ILE 212 HG12 -0.21 0.02 -0.03 -0.04 1.49 1.23 1a65A1 ILE 212 HG13 -0.39 -0.08 -0.40 -0.04 1.21 0.30 1a65A1 ILE 212 HG23 -0.15 0.04 -0.19 -0.04 0.93 0.59 1a65A1 ILE 212 HD13 0.13 0.00 -0.14 -0.04 0.88 0.83 1a65A1 ASP 213 H 0.04 0.61 0.14 -0.55 8.40 8.64 1a65A1 ASP 213 HA 0.03 -0.06 0.39 -0.75 4.63 4.24 1a65A1 ASP 213 HB2 0.23 -0.09 0.14 -0.04 2.71 2.95 1a65A1 ASP 213 HB3 0.19 0.03 -0.05 -0.04 2.70 2.82 1a65A1 GLY 214 H 0.03 0.10 0.22 -0.55 8.43 8.23 1a65A1 GLY 214 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.82 1a65A1 GLY 214 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 1a65A1 HIS 215 H 0.06 0.46 -0.22 -0.55 8.41 8.17 1a65A1 HIS 215 HA -0.08 0.13 0.96 -0.75 4.63 4.89 1a65A1 HIS 215 HB2 -0.09 0.00 -0.06 -0.04 3.26 3.07 1a65A1 HIS 215 HB3 -0.04 0.04 0.05 -0.04 3.20 3.21 1a65A1 HIS 215 HD2 -0.01 0.05 -0.04 -0.04 6.97 6.93 1a65A1 HIS 215 HE1 -1.47 -0.01 -0.14 -0.04 7.75 6.09 1a65A1 GLU 216 H 0.02 0.09 0.19 -0.55 8.60 8.36 1a65A1 GLU 216 HA -0.05 0.18 0.86 -0.75 4.29 4.52 1a65A1 GLU 216 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1a65A1 GLU 216 HB3 -0.04 -0.00 0.01 -0.04 1.99 1.92 1a65A1 GLU 216 HG2 -0.05 0.02 -0.09 -0.04 2.34 2.19 1a65A1 GLU 216 HG3 -0.04 -0.02 -0.11 -0.04 2.34 2.13 1a65A1 LEU 217 H -0.09 0.67 0.35 -0.55 8.37 8.74 1a65A1 LEU 217 HA -0.08 0.22 0.95 -0.75 4.35 4.68 1a65A1 LEU 217 HB2 -0.22 -0.05 0.09 -0.04 1.64 1.42 1a65A1 LEU 217 HB3 -0.60 -0.03 -0.11 -0.04 1.64 0.87 1a65A1 LEU 217 HG -0.22 0.06 -0.13 -0.04 1.64 1.31 1a65A1 LEU 217 HD13 -0.24 -0.02 -0.25 -0.04 0.93 0.38 1a65A1 LEU 217 HD23 -0.66 0.02 -0.28 -0.04 0.89 -0.06 1a65A1 THR 218 H 0.16 0.54 0.16 -0.55 8.28 8.59 1a65A1 THR 218 HA 0.00 0.17 0.73 -0.75 4.39 4.54 1a65A1 THR 218 HB 0.08 -0.00 0.24 -0.04 4.32 4.59 1a65A1 THR 218 HG23 0.02 0.00 -0.19 -0.04 1.22 1.02 1a65A1 ILE 219 H 0.04 0.78 0.33 -0.55 8.25 8.85 1a65A1 ILE 219 HA 0.17 0.12 0.68 -0.75 4.18 4.39 1a65A1 ILE 219 HB 0.14 0.10 0.25 -0.04 1.89 2.33 1a65A1 ILE 219 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.40 1a65A1 ILE 219 HG13 -0.00 0.00 -0.07 -0.04 1.21 1.10 1a65A1 ILE 219 HG23 0.24 0.00 -0.09 -0.04 0.93 1.05 1a65A1 ILE 219 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.73 1a65A1 ILE 220 H 0.10 0.48 0.43 -0.55 8.25 8.71 1a65A1 ILE 220 HA 0.06 0.31 0.80 -0.75 4.18 4.61 1a65A1 ILE 220 HB -0.31 -0.03 0.10 -0.04 1.89 1.61 1a65A1 ILE 220 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.32 1a65A1 ILE 220 HG13 0.04 -0.00 -0.18 -0.04 1.21 1.03 1a65A1 ILE 220 HG23 -0.17 0.03 -0.19 -0.04 0.93 0.56 1a65A1 ILE 220 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 1a65A1 GLU 221 H 0.12 0.30 0.33 -0.55 8.60 8.80 1a65A1 GLU 221 HA 0.09 0.25 0.91 -0.75 4.29 4.79 1a65A1 GLU 221 HB2 0.05 0.04 -0.24 -0.04 2.09 1.90 1a65A1 GLU 221 HB3 -0.01 -0.22 0.03 -0.04 1.99 1.76 1a65A1 GLU 221 HG2 -0.04 0.03 -0.22 -0.04 2.34 2.06 1a65A1 GLU 221 HG3 -0.01 0.06 -0.25 -0.04 2.34 2.10 1a65A1 VAL 222 H 0.01 0.98 0.30 -0.55 8.24 8.97 1a65A1 VAL 222 HA -0.25 0.21 1.04 -0.75 4.13 4.38 1a65A1 VAL 222 HB 0.02 0.00 -0.04 -0.04 2.12 2.06 1a65A1 VAL 222 HG13 0.03 0.05 0.03 -0.04 0.97 1.03 1a65A1 VAL 222 HG23 -0.20 -0.00 0.03 -0.04 0.95 0.73 1a65A1 ASP 223 H -0.25 0.49 0.28 -0.55 8.40 8.37 1a65A1 ASP 223 HA -0.08 0.09 0.44 -0.75 4.63 4.33 1a65A1 ASP 223 HB2 -0.05 0.16 0.05 -0.04 2.71 2.83 1a65A1 ASP 223 HB3 0.05 0.05 0.27 -0.04 2.70 3.03 1a65A1 GLY 224 H -0.19 -0.05 -0.14 -0.55 8.43 7.50 1a65A1 GLY 224 HA2 -0.33 -0.25 0.34 -0.51 4.01 3.25 1a65A1 GLY 224 HA3 -0.06 0.17 0.36 -0.51 4.01 3.98 1a65A1 GLU 225 H 0.00 0.29 -0.36 -0.55 8.60 7.98 1a65A1 GLU 225 HA 0.10 0.13 0.87 -0.75 4.29 4.63 1a65A1 GLU 225 HB2 0.03 0.21 0.20 -0.04 2.09 2.48 1a65A1 GLU 225 HB3 0.05 -0.05 0.10 -0.04 1.99 2.05 1a65A1 GLU 225 HG2 0.10 0.15 -0.30 -0.04 2.34 2.24 1a65A1 GLU 225 HG3 0.03 -0.09 -0.24 -0.04 2.34 2.00 1a65A1 LEU 226 H 0.06 0.13 0.16 -0.55 8.37 8.17 1a65A1 LEU 226 HA 0.11 0.11 0.80 -0.75 4.35 4.61 1a65A1 LEU 226 HB2 0.00 -0.10 0.12 -0.04 1.64 1.62 1a65A1 LEU 226 HB3 0.03 0.16 0.12 -0.04 1.64 1.91 1a65A1 LEU 226 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 1a65A1 LEU 226 HD13 -0.12 -0.02 0.02 -0.04 0.93 0.77 1a65A1 LEU 226 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 1a65A1 THR 227 H 0.22 0.64 0.14 -0.55 8.28 8.73 1a65A1 THR 227 HA 0.12 0.13 1.02 -0.75 4.39 4.90 1a65A1 THR 227 HB 0.11 0.09 0.11 -0.04 4.32 4.60 1a65A1 THR 227 HG23 0.09 -0.04 -0.29 -0.04 1.22 0.94 1a65A1 GLU 228 H 0.15 0.53 0.15 -0.55 8.60 8.88 1a65A1 GLU 228 HA 0.18 0.02 0.58 -0.75 4.29 4.31 1a65A1 GLU 228 HB2 0.16 -0.01 0.12 -0.04 2.09 2.32 1a65A1 GLU 228 HB3 0.13 0.04 0.04 -0.04 1.99 2.16 1a65A1 GLU 228 HG2 0.10 -0.05 0.05 -0.04 2.34 2.41 1a65A1 GLU 228 HG3 0.11 0.07 -0.05 -0.04 2.34 2.43 1a65A1 PRO 229 HA 0.05 0.25 0.44 -0.51 4.44 4.67 1a65A1 PRO 229 HB2 0.04 -0.04 0.05 -0.04 2.28 2.29 1a65A1 PRO 229 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.95 1a65A1 PRO 229 HG2 0.03 -0.01 0.09 -0.04 2.03 2.11 1a65A1 PRO 229 HG3 -0.12 0.05 0.09 -0.04 2.03 2.01 1a65A1 PRO 229 HD2 0.11 0.06 0.23 -0.04 3.68 4.03 1a65A1 PRO 229 HD3 0.19 0.16 0.30 -0.04 3.65 4.26 1a65A1 HIS 230 H 0.12 0.44 0.20 -0.55 8.41 8.62 1a65A1 HIS 230 HA 0.04 0.06 0.82 -0.75 4.63 4.80 1a65A1 HIS 230 HB2 0.05 0.13 -0.16 -0.04 3.26 3.25 1a65A1 HIS 230 HB3 0.04 -0.03 0.12 -0.04 3.20 3.28 1a65A1 HIS 230 HD2 -0.01 -0.09 -0.15 -0.04 6.97 6.68 1a65A1 HIS 230 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 1a65A1 THR 231 H -0.24 0.16 0.13 -0.55 8.28 7.79 1a65A1 THR 231 HA -0.12 0.34 1.01 -0.75 4.39 4.86 1a65A1 THR 231 HB -0.10 -0.01 0.09 -0.04 4.32 4.26 1a65A1 THR 231 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 1a65A1 VAL 232 H -0.13 0.60 0.45 -0.55 8.24 8.60 1a65A1 VAL 232 HA -0.12 0.05 0.67 -0.75 4.13 3.97 1a65A1 VAL 232 HB -0.16 0.04 -0.27 -0.04 2.12 1.69 1a65A1 VAL 232 HG13 -0.12 -0.03 -0.18 -0.04 0.97 0.60 1a65A1 VAL 232 HG23 -0.08 0.02 -0.26 -0.04 0.95 0.59 1a65A1 ASP 233 H -0.07 0.47 0.36 -0.55 8.40 8.61 1a65A1 ASP 233 HA -0.09 0.15 0.97 -0.75 4.63 4.91 1a65A1 ASP 233 HB2 -0.05 0.00 0.13 -0.04 2.71 2.75 1a65A1 ASP 233 HB3 -0.06 0.01 0.06 -0.04 2.70 2.67 1a65A1 ARG 234 H -0.07 0.36 0.28 -0.55 8.46 8.48 1a65A1 ARG 234 HA -0.08 0.36 0.84 -0.75 4.34 4.71 1a65A1 ARG 234 HB2 -0.06 0.01 -0.27 -0.04 1.90 1.54 1a65A1 ARG 234 HB3 -0.04 -0.06 -0.08 -0.04 1.80 1.59 1a65A1 ARG 234 HG2 -0.02 -0.06 -0.18 -0.04 1.67 1.37 1a65A1 ARG 234 HG3 -0.04 0.20 -0.12 -0.04 1.67 1.67 1a65A1 ARG 234 HD2 -0.01 0.01 -0.18 -0.04 3.22 3.00 1a65A1 ARG 234 HD3 -0.03 -0.01 -0.13 -0.04 3.22 3.00 1a65A1 LEU 235 H -0.01 0.59 0.34 -0.55 8.37 8.75 1a65A1 LEU 235 HA -0.05 0.07 0.91 -0.75 4.35 4.52 1a65A1 LEU 235 HB2 -0.20 0.01 0.12 -0.04 1.64 1.52 1a65A1 LEU 235 HB3 -0.17 -0.00 -0.23 -0.04 1.64 1.19 1a65A1 LEU 235 HG -0.68 0.03 -0.13 -0.04 1.64 0.82 1a65A1 LEU 235 HD13 -0.27 0.01 -0.16 -0.04 0.93 0.47 1a65A1 LEU 235 HD23 -0.08 -0.01 -0.32 -0.04 0.89 0.45 1a65A1 GLN 236 H -0.03 0.19 0.18 -0.55 8.47 8.27 1a65A1 GLN 236 HA -0.07 0.32 0.95 -0.75 4.36 4.81 1a65A1 GLN 236 HB2 -0.04 -0.00 0.03 -0.04 2.15 2.10 1a65A1 GLN 236 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.04 1a65A1 GLN 236 HG2 -0.68 -0.03 -0.22 -0.04 2.40 1.43 1a65A1 GLN 236 HG3 -0.19 0.06 -0.16 -0.04 2.39 2.06 1a65A1 GLN 236 HE21 0.01 0.00 -0.07 -0.04 6.97 6.87 1a65A1 GLN 236 HE22 -0.18 0.01 -0.15 -0.04 7.69 7.33 1a65A1 ILE 237 H -0.07 0.78 0.31 -0.55 8.25 8.72 1a65A1 ILE 237 HA 0.08 0.14 1.02 -0.75 4.18 4.68 1a65A1 ILE 237 HB 0.08 -0.01 -0.24 -0.04 1.89 1.69 1a65A1 ILE 237 HG12 0.06 0.11 -0.29 -0.04 1.49 1.34 1a65A1 ILE 237 HG13 0.22 -0.03 -0.11 -0.04 1.21 1.25 1a65A1 ILE 237 HG23 0.15 0.04 -0.05 -0.04 0.93 1.03 1a65A1 ILE 237 HD13 0.01 0.03 -0.32 -0.04 0.88 0.56 1a65A1 PHE 238 H 0.26 0.14 0.10 -0.55 8.34 8.30 1a65A1 PHE 238 HA -0.02 0.15 0.52 -0.75 4.62 4.52 1a65A1 PHE 238 HB2 0.03 0.03 -0.03 -0.04 3.15 3.15 1a65A1 PHE 238 HB3 0.00 0.03 0.03 -0.04 3.06 3.09 1a65A1 PHE 238 HD2 0.03 0.08 -0.03 -0.04 7.28 7.32 1a65A1 PHE 238 HE2 0.03 0.05 -0.04 -0.04 7.38 7.37 1a65A1 PHE 238 HZ 0.02 0.00 -0.06 -0.04 7.32 7.25 1a65A1 THR 239 H 0.11 0.16 0.00 -0.55 8.28 8.00 1a65A1 THR 239 HA -0.05 -0.07 0.30 -0.75 4.39 3.81 1a65A1 THR 239 HB -0.00 0.24 -0.17 -0.04 4.32 4.35 1a65A1 THR 239 HG23 0.02 -0.02 -0.29 -0.04 1.22 0.88 1a65A1 GLY 240 H -0.39 0.04 0.09 -0.55 8.43 7.62 1a65A1 GLY 240 HA2 -0.97 0.30 0.42 -0.51 4.01 3.25 1a65A1 GLY 240 HA3 -0.24 0.02 0.36 -0.51 4.01 3.64 1a65A1 GLN 241 H -0.12 0.43 -0.26 -0.55 8.47 7.98 1a65A1 GLN 241 HA -0.09 0.06 0.59 -0.75 4.36 4.16 1a65A1 GLN 241 HB2 0.04 -0.01 0.09 -0.04 2.15 2.22 1a65A1 GLN 241 HB3 -0.14 -0.01 0.13 -0.04 2.02 1.96 1a65A1 GLN 241 HG2 0.05 0.08 0.07 -0.04 2.40 2.56 1a65A1 GLN 241 HG3 0.10 0.08 -0.18 -0.04 2.39 2.34 1a65A1 GLN 241 HE21 0.21 -0.16 0.07 -0.04 6.97 7.06 1a65A1 GLN 241 HE22 0.13 0.65 0.08 -0.04 7.69 8.51 1a65A1 ARG 242 H -0.27 0.12 0.32 -0.55 8.46 8.07 1a65A1 ARG 242 HA -0.20 0.37 0.85 -0.75 4.34 4.61 1a65A1 ARG 242 HB2 -0.19 -0.17 0.10 -0.04 1.90 1.60 1a65A1 ARG 242 HB3 -0.19 -0.00 0.01 -0.04 1.80 1.58 1a65A1 ARG 242 HG2 -0.14 -0.03 -0.32 -0.04 1.67 1.14 1a65A1 ARG 242 HG3 -0.27 0.03 -0.05 -0.04 1.67 1.33 1a65A1 ARG 242 HD2 -0.00 0.04 -0.27 -0.04 3.22 2.95 1a65A1 ARG 242 HD3 -0.15 -0.10 -0.53 -0.04 3.22 2.40 1a65A1 TYR 243 H -0.02 0.67 0.32 -0.55 8.29 8.71 1a65A1 TYR 243 HA -0.02 0.29 0.89 -0.75 4.56 4.96 1a65A1 TYR 243 HB2 0.01 -0.05 0.04 -0.04 3.06 3.01 1a65A1 TYR 243 HB3 0.08 0.05 -0.00 -0.04 2.98 3.06 1a65A1 TYR 243 HD2 -0.00 0.04 -0.07 -0.04 7.15 7.08 1a65A1 TYR 243 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 1a65A1 SER 244 H 0.06 0.35 0.25 -0.55 8.46 8.58 1a65A1 SER 244 HA -0.13 0.34 1.17 -0.75 4.49 5.11 1a65A1 SER 244 HB2 -0.03 -0.11 0.05 -0.04 3.95 3.83 1a65A1 SER 244 HB3 -0.12 0.04 -0.10 -0.04 3.93 3.70 1a65A1 PHE 245 H -0.46 0.69 0.25 -0.55 8.34 8.27 1a65A1 PHE 245 HA -0.00 0.22 0.86 -0.75 4.62 4.94 1a65A1 PHE 245 HB2 -0.00 -0.09 -0.31 -0.04 3.15 2.70 1a65A1 PHE 245 HB3 -0.00 -0.00 -0.33 -0.04 3.06 2.68 1a65A1 PHE 245 HD2 -0.01 0.05 -0.43 -0.04 7.28 6.84 1a65A1 PHE 245 HE2 -0.08 -0.00 -0.18 -0.04 7.38 7.08 1a65A1 PHE 245 HZ 0.13 0.01 -0.17 -0.04 7.32 7.25 1a65A1 VAL 246 H 0.13 0.70 0.31 -0.55 8.24 8.84 1a65A1 VAL 246 HA -0.01 0.25 0.79 -0.75 4.13 4.40 1a65A1 VAL 246 HB 0.09 -0.07 0.18 -0.04 2.12 2.28 1a65A1 VAL 246 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 1a65A1 VAL 246 HG23 0.09 0.01 -0.07 -0.04 0.95 0.94 1a65A1 LEU 247 H 0.08 0.69 0.42 -0.55 8.37 9.01 1a65A1 LEU 247 HA 0.23 0.21 0.90 -0.75 4.35 4.93 1a65A1 LEU 247 HB2 0.26 0.04 0.02 -0.04 1.64 1.92 1a65A1 LEU 247 HB3 0.10 -0.06 0.15 -0.04 1.64 1.79 1a65A1 LEU 247 HG 0.11 -0.01 -0.40 -0.04 1.64 1.29 1a65A1 LEU 247 HD13 0.06 0.04 -0.04 -0.04 0.93 0.95 1a65A1 LEU 247 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1a65A1 ASP 248 H 0.15 0.26 0.09 -0.55 8.40 8.35 1a65A1 ASP 248 HA 0.11 0.14 0.73 -0.75 4.63 4.85 1a65A1 ASP 248 HB2 0.08 0.03 0.02 -0.04 2.71 2.80 1a65A1 ASP 248 HB3 0.08 -0.03 0.21 -0.04 2.70 2.92 1a65A1 ALA 249 H 0.16 0.67 0.21 -0.55 8.40 8.89 1a65A1 ALA 249 HA 0.27 0.08 0.51 -0.75 4.34 4.44 1a65A1 ALA 249 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 1a65A1 ASN 250 H 0.13 0.51 0.15 -0.55 8.53 8.78 1a65A1 ASN 250 HA 0.10 0.10 0.72 -0.75 4.76 4.92 1a65A1 ASN 250 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 1a65A1 ASN 250 HB3 0.05 -0.05 -0.12 -0.04 2.79 2.63 1a65A1 ASN 250 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 1a65A1 ASN 250 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 1a65A1 GLN 251 H 0.14 0.07 -0.14 -0.55 8.47 7.99 1a65A1 GLN 251 HA -0.11 0.17 0.81 -0.75 4.36 4.48 1a65A1 GLN 251 HB2 -0.44 0.01 -0.04 -0.04 2.15 1.63 1a65A1 GLN 251 HB3 -0.20 0.03 0.11 -0.04 2.02 1.91 1a65A1 GLN 251 HG2 -0.54 -0.19 -0.04 -0.04 2.40 1.59 1a65A1 GLN 251 HG3 -1.00 0.13 -0.01 -0.04 2.39 1.47 1a65A1 GLN 251 HE21 -0.13 -0.05 -0.02 -0.04 6.97 6.74 1a65A1 GLN 251 HE22 -0.19 -0.13 -0.13 -0.04 7.69 7.20 1a65A1 PRO 252 HA -0.08 0.01 0.38 -0.51 4.44 4.24 1a65A1 PRO 252 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.16 1a65A1 PRO 252 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 1a65A1 PRO 252 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 1a65A1 PRO 252 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 1a65A1 PRO 252 HD2 -0.02 0.11 0.16 -0.04 3.68 3.89 1a65A1 PRO 252 HD3 -0.07 0.16 0.22 -0.04 3.65 3.92 1a65A1 VAL 253 H -0.07 0.05 0.14 -0.55 8.24 7.81 1a65A1 VAL 253 HA -0.32 0.05 0.39 -0.75 4.13 3.50 1a65A1 VAL 253 HB 0.15 0.02 0.03 -0.04 2.12 2.28 1a65A1 VAL 253 HG13 0.05 -0.00 0.09 -0.04 0.97 1.07 1a65A1 VAL 253 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 1a65A1 ASP 254 H -0.04 0.20 0.27 -0.55 8.40 8.28 1a65A1 ASP 254 HA -0.12 -0.00 0.38 -0.75 4.63 4.13 1a65A1 ASP 254 HB2 -0.20 0.12 -0.75 -0.04 2.71 1.84 1a65A1 ASP 254 HB3 -0.70 0.04 -0.21 -0.04 2.70 1.78 1a65A1 ASN 255 H -0.30 0.12 0.15 -0.55 8.53 7.95 1a65A1 ASN 255 HA -0.07 0.30 0.99 -0.75 4.76 5.23 1a65A1 ASN 255 HB2 -0.30 -0.09 -0.02 -0.04 2.88 2.43 1a65A1 ASN 255 HB3 -0.32 0.04 0.01 -0.04 2.79 2.48 1a65A1 ASN 255 HD21 -0.10 0.38 -0.08 -0.04 7.03 7.19 1a65A1 ASN 255 HD22 -0.16 -0.12 -0.10 -0.04 7.74 7.31 1a65A1 TYR 256 H 0.03 0.72 0.36 -0.55 8.29 8.85 1a65A1 TYR 256 HA -0.14 0.07 0.96 -0.75 4.56 4.69 1a65A1 TYR 256 HB2 0.01 -0.02 0.04 -0.04 3.06 3.04 1a65A1 TYR 256 HB3 0.04 0.04 0.04 -0.04 2.98 3.06 1a65A1 TYR 256 HD2 0.11 0.00 -0.23 -0.04 7.15 6.99 1a65A1 TYR 256 HE2 -0.23 -0.02 -0.14 -0.04 6.85 6.42 1a65A1 TRP 257 H 0.10 0.06 0.11 -0.55 7.97 7.69 1a65A1 TRP 257 HA -0.04 0.24 0.69 -0.75 4.62 4.77 1a65A1 TRP 257 HB2 -0.11 -0.13 0.01 -0.04 3.23 2.96 1a65A1 TRP 257 HB3 -0.14 0.12 -0.18 -0.04 3.23 2.99 1a65A1 TRP 257 HD1 -0.09 0.08 -0.12 -0.04 7.22 7.05 1a65A1 TRP 257 HE1 -0.05 0.05 -0.14 -0.04 10.20 10.01 1a65A1 TRP 257 HE3 -0.03 0.19 0.03 -0.04 7.59 7.74 1a65A1 TRP 257 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 1a65A1 TRP 257 HZ3 -0.01 0.05 -0.12 -0.04 7.13 7.00 1a65A1 TRP 257 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 1a65A1 ILE 258 H 0.25 0.95 0.43 -0.55 8.25 9.33 1a65A1 ILE 258 HA -0.10 0.12 0.92 -0.75 4.18 4.37 1a65A1 ILE 258 HB 0.06 -0.09 -0.04 -0.04 1.89 1.79 1a65A1 ILE 258 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.33 1a65A1 ILE 258 HG13 0.02 -0.03 -0.30 -0.04 1.21 0.86 1a65A1 ILE 258 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.70 1a65A1 ILE 258 HD13 0.02 -0.01 -0.30 -0.04 0.88 0.55 1a65A1 ARG 259 H -0.33 0.70 0.35 -0.55 8.46 8.63 1a65A1 ARG 259 HA -0.03 0.36 1.07 -0.75 4.34 4.98 1a65A1 ARG 259 HB2 -0.26 -0.05 0.12 -0.04 1.90 1.67 1a65A1 ARG 259 HB3 -0.17 0.03 -0.06 -0.04 1.80 1.56 1a65A1 ARG 259 HG2 -0.67 0.12 -0.15 -0.04 1.67 0.93 1a65A1 ARG 259 HG3 -0.23 -0.06 -0.39 -0.04 1.67 0.94 1a65A1 ARG 259 HD2 -0.35 -0.06 -0.12 -0.04 3.22 2.65 1a65A1 ARG 259 HD3 -1.10 0.05 -0.10 -0.04 3.22 2.03 1a65A1 ALA 260 H 0.14 0.77 0.21 -0.55 8.40 8.98 1a65A1 ALA 260 HA 0.16 0.26 0.77 -0.75 4.34 4.77 1a65A1 ALA 260 HB3 -0.18 -0.03 -0.09 -0.04 1.41 1.08 1a65A1 GLN 261 H 0.24 0.49 0.19 -0.55 8.47 8.85 1a65A1 GLN 261 HA 0.05 0.22 0.78 -0.75 4.36 4.66 1a65A1 GLN 261 HB2 0.25 -0.04 0.05 -0.04 2.15 2.36 1a65A1 GLN 261 HB3 0.10 -0.16 0.20 -0.04 2.02 2.13 1a65A1 GLN 261 HG2 -0.08 0.24 -0.08 -0.04 2.40 2.44 1a65A1 GLN 261 HG3 -0.31 0.03 -0.05 -0.04 2.39 2.01 1a65A1 GLN 261 HE21 0.01 -0.09 -0.03 -0.04 6.97 6.83 1a65A1 GLN 261 HE22 -0.02 0.05 -0.05 -0.04 7.69 7.64 1a65A1 PRO 262 HA -0.40 0.28 0.58 -0.51 4.44 4.40 1a65A1 PRO 262 HB2 -0.20 0.04 0.18 -0.04 2.28 2.26 1a65A1 PRO 262 HB3 -0.19 -0.03 0.06 -0.04 2.02 1.82 1a65A1 PRO 262 HG2 -0.06 -0.03 -0.17 -0.04 2.03 1.73 1a65A1 PRO 262 HG3 0.08 -0.02 -0.02 -0.04 2.03 2.02 1a65A1 PRO 262 HD2 -0.05 0.21 0.25 -0.04 3.68 4.04 1a65A1 PRO 262 HD3 0.22 0.31 0.33 -0.04 3.65 4.47 1a65A1 ASN 263 H -0.31 0.19 0.29 -0.55 8.53 8.15 1a65A1 ASN 263 HA -0.10 0.19 0.78 -0.75 4.76 4.88 1a65A1 ASN 263 HB2 -0.08 0.00 0.15 -0.04 2.88 2.91 1a65A1 ASN 263 HB3 -0.12 -0.01 0.11 -0.04 2.79 2.73 1a65A1 ASN 263 HD21 -0.09 0.04 -0.03 -0.04 7.03 6.91 1a65A1 ASN 263 HD22 -0.06 0.05 -0.00 -0.04 7.74 7.68 1a65A1 LYS 264 H -0.17 0.20 0.01 -0.55 8.42 7.91 1a65A1 LYS 264 HA -0.08 0.12 0.37 -0.75 4.32 3.98 1a65A1 LYS 264 HB2 -0.06 -0.05 0.13 -0.04 1.87 1.85 1a65A1 LYS 264 HB3 -0.07 0.14 -0.03 -0.04 1.79 1.79 1a65A1 LYS 264 HG2 -0.13 -0.15 -0.05 -0.04 1.46 1.09 1a65A1 LYS 264 HG3 -0.07 0.01 -0.13 -0.04 1.46 1.23 1a65A1 LYS 264 HD2 -0.06 0.05 -0.09 -0.04 1.69 1.55 1a65A1 LYS 264 HD3 -0.08 -0.05 -0.13 -0.04 1.68 1.37 1a65A1 LYS 264 HE2 -0.03 -0.11 -0.09 -0.04 2.99 2.73 1a65A1 LYS 264 HE3 -0.05 0.23 0.03 -0.04 2.99 3.17 1a65A1 GLY 265 H -0.06 0.24 0.15 -0.55 8.43 8.21 1a65A1 GLY 265 HA2 -0.07 0.04 0.36 -0.51 4.01 3.83 1a65A1 GLY 265 HA3 -0.07 0.15 0.54 -0.51 4.01 4.12 1a65A1 ARG 266 H -0.07 0.74 0.15 -0.55 8.46 8.73 1a65A1 ARG 266 HA -0.04 0.02 0.47 -0.75 4.34 4.04 1a65A1 ARG 266 HB2 -0.07 0.08 0.15 -0.04 1.90 2.01 1a65A1 ARG 266 HB3 -0.04 0.00 0.03 -0.04 1.80 1.76 1a65A1 ARG 266 HG2 -0.06 -0.04 -0.02 -0.04 1.67 1.51 1a65A1 ARG 266 HG3 -0.11 0.08 -0.13 -0.04 1.67 1.48 1a65A1 ARG 266 HD2 -0.09 -0.00 0.03 -0.04 3.22 3.11 1a65A1 ARG 266 HD3 -0.05 -0.00 0.03 -0.04 3.22 3.15 1a65A1 ASN 267 H -0.02 0.14 0.21 -0.55 8.53 8.31 1a65A1 ASN 267 HA -0.01 0.03 0.38 -0.75 4.76 4.41 1a65A1 ASN 267 HB2 0.02 0.14 -0.20 -0.04 2.88 2.80 1a65A1 ASN 267 HB3 0.01 0.01 0.23 -0.04 2.79 2.99 1a65A1 ASN 267 HD21 0.04 0.01 -0.00 -0.04 7.03 7.03 1a65A1 ASN 267 HD22 0.06 0.09 -0.05 -0.04 7.74 7.80 1a65A1 GLY 268 H -0.04 0.14 -0.17 -0.55 8.43 7.81 1a65A1 GLY 268 HA2 -0.05 0.00 0.23 -0.51 4.01 3.68 1a65A1 GLY 268 HA3 -0.04 0.15 0.41 -0.51 4.01 4.02 1a65A1 LEU 269 H -0.05 0.47 -0.52 -0.55 8.37 7.72 1a65A1 LEU 269 HA -0.08 0.05 0.25 -0.75 4.35 3.82 1a65A1 LEU 269 HB2 -0.04 0.28 -0.02 -0.04 1.64 1.82 1a65A1 LEU 269 HB3 -0.06 -0.05 -0.16 -0.04 1.64 1.34 1a65A1 LEU 269 HG -0.01 0.13 -0.07 -0.04 1.64 1.65 1a65A1 LEU 269 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1a65A1 LEU 269 HD23 -0.02 -0.02 0.09 -0.04 0.89 0.90 1a65A1 ALA 270 H -0.08 0.01 -0.48 -0.55 8.40 7.31 1a65A1 ALA 270 HA -0.11 0.16 0.34 -0.75 4.34 3.98 1a65A1 ALA 270 HB3 -0.08 -0.04 -0.28 -0.04 1.41 0.97 1a65A1 GLY 271 H -0.11 0.59 -0.32 -0.55 8.43 8.04 1a65A1 GLY 271 HA2 -0.11 0.22 0.97 -0.51 4.01 4.58 1a65A1 GLY 271 HA3 -0.08 -0.10 0.32 -0.51 4.01 3.63 1a65A1 THR 272 H -0.26 0.47 -0.07 -0.55 8.28 7.88 1a65A1 THR 272 HA -0.18 0.15 0.96 -0.75 4.39 4.57 1a65A1 THR 272 HB -0.10 0.04 -0.30 -0.04 4.32 3.92 1a65A1 THR 272 HG23 -0.11 0.05 -0.21 -0.04 1.22 0.91 1a65A1 PHE 273 H -0.03 0.07 0.16 -0.55 8.34 7.99 1a65A1 PHE 273 HA -0.17 0.42 0.76 -0.75 4.62 4.87 1a65A1 PHE 273 HB2 -0.25 -0.07 -0.00 -0.04 3.15 2.79 1a65A1 PHE 273 HB3 -0.42 0.01 0.09 -0.04 3.06 2.70 1a65A1 PHE 273 HD2 -0.17 0.07 -0.08 -0.04 7.28 7.06 1a65A1 PHE 273 HE2 -0.08 -0.00 -0.12 -0.04 7.38 7.14 1a65A1 PHE 273 HZ -0.06 -0.03 -0.13 -0.04 7.32 7.07 1a65A1 ALA 274 H -0.06 0.02 0.02 -0.55 8.40 7.83 1a65A1 ALA 274 HA -0.05 0.01 0.34 -0.75 4.34 3.88 1a65A1 ALA 274 HB3 -0.04 0.02 0.06 -0.04 1.41 1.42 1a65A1 ASN 275 H -0.04 0.11 0.20 -0.55 8.53 8.26 1a65A1 ASN 275 HA 0.00 0.00 0.35 -0.75 4.76 4.36 1a65A1 ASN 275 HB2 -0.04 0.39 -0.09 -0.04 2.88 3.10 1a65A1 ASN 275 HB3 -0.03 0.06 0.15 -0.04 2.79 2.93 1a65A1 ASN 275 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1a65A1 ASN 275 HD22 -0.03 0.09 0.01 -0.04 7.74 7.77 1a65A1 GLY 276 H -0.18 0.45 -0.16 -0.55 8.43 7.99 1a65A1 GLY 276 HA2 -0.45 0.00 0.23 -0.51 4.01 3.28 1a65A1 GLY 276 HA3 -0.02 0.06 0.39 -0.51 4.01 3.92 1a65A1 VAL 277 H -0.08 0.17 -0.48 -0.55 8.24 7.30 1a65A1 VAL 277 HA -0.00 0.05 0.55 -0.75 4.13 3.97 1a65A1 VAL 277 HB -0.02 -0.00 0.07 -0.04 2.12 2.13 1a65A1 VAL 277 HG13 -0.03 -0.01 -0.36 -0.04 0.97 0.54 1a65A1 VAL 277 HG23 -0.10 0.04 -0.23 -0.04 0.95 0.62 1a65A1 ASN 278 H 0.02 0.10 0.31 -0.55 8.53 8.41 1a65A1 ASN 278 HA 0.04 -0.03 0.45 -0.75 4.76 4.47 1a65A1 ASN 278 HB2 -0.10 0.20 -0.12 -0.04 2.88 2.81 1a65A1 ASN 278 HB3 0.06 0.02 0.22 -0.04 2.79 3.05 1a65A1 ASN 278 HD21 -0.15 0.19 0.13 -0.04 7.03 7.17 1a65A1 ASN 278 HD22 -0.41 0.26 0.10 -0.04 7.74 7.65 1a65A1 SER 279 H 0.03 0.18 -0.13 -0.55 8.46 7.99 1a65A1 SER 279 HA 0.05 0.32 1.25 -0.75 4.49 5.36 1a65A1 SER 279 HB2 -0.06 0.19 -0.17 -0.04 3.95 3.87 1a65A1 SER 279 HB3 0.11 -0.06 -0.06 -0.04 3.93 3.88 1a65A1 ALA 280 H 0.17 0.59 0.45 -0.55 8.40 9.06 1a65A1 ALA 280 HA 0.13 0.17 0.77 -0.75 4.34 4.66 1a65A1 ALA 280 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1a65A1 ILE 281 H 0.04 0.69 0.32 -0.55 8.25 8.75 1a65A1 ILE 281 HA -0.02 0.21 1.09 -0.75 4.18 4.71 1a65A1 ILE 281 HB -0.04 0.05 0.13 -0.04 1.89 1.99 1a65A1 ILE 281 HG12 -0.32 -0.00 -0.13 -0.04 1.49 1.00 1a65A1 ILE 281 HG13 0.07 -0.04 -0.27 -0.04 1.21 0.93 1a65A1 ILE 281 HG23 -0.14 -0.03 -0.23 -0.04 0.93 0.49 1a65A1 ILE 281 HD13 -0.08 0.02 -0.12 -0.04 0.88 0.66 1a65A1 LEU 282 H -0.00 0.96 0.39 -0.55 8.37 9.17 1a65A1 LEU 282 HA -0.05 0.23 0.94 -0.75 4.35 4.71 1a65A1 LEU 282 HB2 -0.06 -0.02 -0.03 -0.04 1.64 1.49 1a65A1 LEU 282 HB3 0.05 -0.04 0.14 -0.04 1.64 1.75 1a65A1 LEU 282 HG -0.07 -0.00 -0.30 -0.04 1.64 1.23 1a65A1 LEU 282 HD13 -0.22 0.02 -0.12 -0.04 0.93 0.58 1a65A1 LEU 282 HD23 -0.42 -0.02 -0.14 -0.04 0.89 0.27 1a65A1 ARG 283 H -0.05 0.69 0.26 -0.55 8.46 8.80 1a65A1 ARG 283 HA 0.09 0.22 1.21 -0.75 4.34 5.11 1a65A1 ARG 283 HB2 -0.04 -0.01 -0.11 -0.04 1.90 1.71 1a65A1 ARG 283 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 1a65A1 ARG 283 HG2 0.01 0.00 -0.35 -0.04 1.67 1.29 1a65A1 ARG 283 HG3 -0.00 0.02 -0.07 -0.04 1.67 1.58 1a65A1 ARG 283 HD2 -0.03 -0.07 -0.09 -0.04 3.22 2.98 1a65A1 ARG 283 HD3 -0.02 0.05 -0.16 -0.04 3.22 3.05 1a65A1 TYR 284 H 0.38 0.50 0.23 -0.55 8.29 8.85 1a65A1 TYR 284 HA 0.01 0.16 0.69 -0.75 4.56 4.66 1a65A1 TYR 284 HB2 0.07 -0.10 0.29 -0.04 3.06 3.29 1a65A1 TYR 284 HB3 0.05 0.06 0.05 -0.04 2.98 3.09 1a65A1 TYR 284 HD2 0.14 0.03 -0.03 -0.04 7.15 7.24 1a65A1 TYR 284 HE2 0.00 0.05 -0.17 -0.04 6.85 6.69 1a65A1 ALA 285 H 0.02 0.53 0.40 -0.55 8.40 8.81 1a65A1 ALA 285 HA 0.02 0.02 0.50 -0.75 4.34 4.13 1a65A1 ALA 285 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 1a65A1 GLY 286 H 0.02 0.17 0.18 -0.55 8.43 8.26 1a65A1 GLY 286 HA2 0.02 -0.03 0.30 -0.51 4.01 3.79 1a65A1 GLY 286 HA3 0.04 0.15 0.74 -0.51 4.01 4.43 1a65A1 ALA 287 H 0.05 0.67 -0.12 -0.55 8.40 8.46 1a65A1 ALA 287 HA -0.02 0.07 0.65 -0.75 4.34 4.29 1a65A1 ALA 287 HB3 0.00 -0.02 -0.11 -0.04 1.41 1.24 1a65A1 ALA 288 H -0.04 0.07 0.05 -0.55 8.40 7.93 1a65A1 ALA 288 HA -0.03 0.05 0.24 -0.75 4.34 3.85 1a65A1 ALA 288 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.28 1a65A1 ASN 289 H -0.03 0.10 0.06 -0.55 8.53 8.11 1a65A1 ASN 289 HA -0.04 0.12 0.53 -0.75 4.76 4.62 1a65A1 ASN 289 HB2 -0.02 -0.06 0.21 -0.04 2.88 2.97 1a65A1 ASN 289 HB3 -0.03 0.02 0.12 -0.04 2.79 2.86 1a65A1 ASN 289 HD21 -0.02 -0.00 -0.00 -0.04 7.03 6.97 1a65A1 ASN 289 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 1a65A1 ALA 290 H -0.08 0.52 0.17 -0.55 8.40 8.46 1a65A1 ALA 290 HA -0.06 0.07 0.42 -0.75 4.34 4.01 1a65A1 ALA 290 HB3 -0.08 0.00 -0.12 -0.04 1.41 1.17 1a65A1 ASP 291 H -0.09 0.09 0.09 -0.55 8.40 7.93 1a65A1 ASP 291 HA -0.34 0.11 0.43 -0.75 4.63 4.08 1a65A1 ASP 291 HB2 -0.05 -0.07 0.06 -0.04 2.71 2.61 1a65A1 ASP 291 HB3 -0.18 0.15 -0.01 -0.04 2.70 2.62 1a65A1 PRO 292 HA -0.47 0.08 0.36 -0.51 4.44 3.90 1a65A1 PRO 292 HB2 -1.76 -0.02 -0.22 -0.04 2.28 0.24 1a65A1 PRO 292 HB3 -0.68 0.11 -0.46 -0.04 2.02 0.95 1a65A1 PRO 292 HG2 -1.59 0.08 -0.24 -0.04 2.03 0.23 1a65A1 PRO 292 HG3 -0.66 0.03 -0.21 -0.04 2.03 1.14 1a65A1 PRO 292 HD2 -2.23 0.12 0.10 -0.04 3.68 1.63 1a65A1 PRO 292 HD3 -0.74 0.19 0.18 -0.04 3.65 3.24 1a65A1 THR 293 H -0.27 0.15 0.11 -0.55 8.28 7.73 1a65A1 THR 293 HA 0.10 0.21 0.80 -0.75 4.39 4.74 1a65A1 THR 293 HB -0.00 -0.02 0.17 -0.04 4.32 4.43 1a65A1 THR 293 HG23 -0.05 0.02 -0.15 -0.04 1.22 1.00 1a65A1 THR 294 H -0.14 0.01 -0.03 -0.55 8.28 7.57 1a65A1 THR 294 HA -0.01 0.17 0.74 -0.75 4.39 4.53 1a65A1 THR 294 HB 0.07 0.01 0.08 -0.04 4.32 4.44 1a65A1 THR 294 HG23 -0.28 0.02 0.08 -0.04 1.22 1.00 1a65A1 SER 295 H 0.05 0.20 0.17 -0.55 8.46 8.34 1a65A1 SER 295 HA 0.03 0.15 0.86 -0.75 4.49 4.79 1a65A1 SER 295 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 1a65A1 SER 295 HB3 0.02 0.04 -0.19 -0.04 3.93 3.76 1a65A1 ALA 296 H -0.08 0.13 0.07 -0.55 8.40 7.98 1a65A1 ALA 296 HA -0.05 -0.03 0.43 -0.75 4.34 3.94 1a65A1 ALA 296 HB3 -0.13 0.03 -0.01 -0.04 1.41 1.27 1a65A1 ASN 297 H -0.04 0.09 0.11 -0.55 8.53 8.14 1a65A1 ASN 297 HA -0.02 0.11 0.51 -0.75 4.76 4.60 1a65A1 ASN 297 HB2 -0.03 0.00 0.10 -0.04 2.88 2.91 1a65A1 ASN 297 HB3 -0.04 -0.00 0.03 -0.04 2.79 2.74 1a65A1 ASN 297 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 1a65A1 ASN 297 HD22 -0.04 0.01 -0.03 -0.04 7.74 7.64 1a65A1 PRO 298 HA -0.01 0.10 0.33 -0.51 4.44 4.35 1a65A1 PRO 298 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1a65A1 PRO 298 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 1a65A1 PRO 298 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1a65A1 PRO 298 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1a65A1 PRO 298 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 1a65A1 PRO 298 HD3 -0.01 0.30 0.25 -0.04 3.65 4.15 1a65A1 ASN 299 H -0.01 0.07 -0.28 -0.55 8.53 7.76 1a65A1 ASN 299 HA -0.01 0.24 0.82 -0.75 4.76 5.05 1a65A1 ASN 299 HB2 -0.01 -0.06 0.11 -0.04 2.88 2.88 1a65A1 ASN 299 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 1a65A1 ASN 299 HD21 -0.00 -0.03 -0.09 -0.04 7.03 6.87 1a65A1 ASN 299 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.72 1a65A1 PRO 300 HA -0.03 0.01 0.40 -0.51 4.44 4.31 1a65A1 PRO 300 HB2 -0.04 0.01 -0.26 -0.04 2.28 1.96 1a65A1 PRO 300 HB3 -0.04 0.03 -0.07 -0.04 2.02 1.89 1a65A1 PRO 300 HG2 -0.02 -0.01 -0.05 -0.04 2.03 1.90 1a65A1 PRO 300 HG3 -0.02 0.08 -0.08 -0.04 2.03 1.97 1a65A1 PRO 300 HD2 -0.01 0.14 0.04 -0.04 3.68 3.81 1a65A1 PRO 300 HD3 -0.02 0.35 -0.45 -0.04 3.65 3.49 1a65A1 ALA 301 H -0.03 0.08 0.17 -0.55 8.40 8.07 1a65A1 ALA 301 HA -0.01 0.13 0.71 -0.75 4.34 4.42 1a65A1 ALA 301 HB3 -0.03 -0.00 0.19 -0.04 1.41 1.52 1a65A1 GLN 302 H -0.00 0.19 0.12 -0.55 8.47 8.23 1a65A1 GLN 302 HA -0.02 0.16 0.77 -0.75 4.36 4.52 1a65A1 GLN 302 HB2 0.00 0.04 0.03 -0.04 2.15 2.18 1a65A1 GLN 302 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 1a65A1 GLN 302 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.27 1a65A1 GLN 302 HG3 0.01 0.17 -0.15 -0.04 2.39 2.38 1a65A1 GLN 302 HE21 -0.01 -0.03 -0.30 -0.04 6.97 6.59 1a65A1 GLN 302 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.58 1a65A1 LEU 303 H -0.03 0.66 0.40 -0.55 8.37 8.85 1a65A1 LEU 303 HA 0.06 0.04 0.40 -0.75 4.35 4.09 1a65A1 LEU 303 HB2 -0.07 0.05 0.08 -0.04 1.64 1.65 1a65A1 LEU 303 HB3 -0.05 -0.13 0.24 -0.04 1.64 1.67 1a65A1 LEU 303 HG 0.04 -0.10 -0.52 -0.04 1.64 1.02 1a65A1 LEU 303 HD13 0.10 0.00 -0.12 -0.04 0.93 0.87 1a65A1 LEU 303 HD23 -0.16 0.00 -0.05 -0.04 0.89 0.64 1a65A1 ASN 304 H 0.07 0.25 0.16 -0.55 8.53 8.47 1a65A1 ASN 304 HA 0.04 0.13 0.82 -0.75 4.76 5.00 1a65A1 ASN 304 HB2 0.03 0.10 -0.00 -0.04 2.88 2.97 1a65A1 ASN 304 HB3 0.03 0.03 0.16 -0.04 2.79 2.97 1a65A1 ASN 304 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1a65A1 ASN 304 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1a65A1 GLU 305 H 0.06 0.22 0.11 -0.55 8.60 8.45 1a65A1 GLU 305 HA 0.05 0.08 0.45 -0.75 4.29 4.11 1a65A1 GLU 305 HB2 0.12 0.03 0.15 -0.04 2.09 2.35 1a65A1 GLU 305 HB3 0.06 -0.02 0.16 -0.04 1.99 2.15 1a65A1 GLU 305 HG2 0.04 0.06 -0.12 -0.04 2.34 2.27 1a65A1 GLU 305 HG3 0.08 0.03 0.07 -0.04 2.34 2.48 1a65A1 ALA 306 H -0.02 0.07 -0.23 -0.55 8.40 7.67 1a65A1 ALA 306 HA -0.06 0.14 0.41 -0.75 4.34 4.08 1a65A1 ALA 306 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1a65A1 ASP 307 H -0.11 0.46 -0.36 -0.55 8.40 7.84 1a65A1 ASP 307 HA -0.23 0.10 0.64 -0.75 4.63 4.38 1a65A1 ASP 307 HB2 -0.28 0.06 0.06 -0.04 2.71 2.50 1a65A1 ASP 307 HB3 -0.53 -0.02 0.08 -0.04 2.70 2.18 1a65A1 LEU 308 H -0.21 0.34 -0.13 -0.55 8.37 7.82 1a65A1 LEU 308 HA -0.25 0.09 0.62 -0.75 4.35 4.05 1a65A1 LEU 308 HB2 -0.04 0.09 0.18 -0.04 1.64 1.83 1a65A1 LEU 308 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 1a65A1 LEU 308 HG -0.01 -0.04 -0.01 -0.04 1.64 1.53 1a65A1 LEU 308 HD13 0.21 -0.02 -0.01 -0.04 0.93 1.07 1a65A1 LEU 308 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1a65A1 HIS 309 H -0.03 0.18 0.18 -0.55 8.41 8.20 1a65A1 HIS 309 HA 0.02 0.29 0.84 -0.75 4.63 5.03 1a65A1 HIS 309 HB2 0.02 -0.14 0.05 -0.04 3.26 3.16 1a65A1 HIS 309 HB3 0.02 0.10 0.05 -0.04 3.20 3.33 1a65A1 HIS 309 HD2 -0.02 -0.06 -0.04 -0.04 6.97 6.81 1a65A1 HIS 309 HE1 -0.02 -0.07 -0.05 -0.04 7.75 7.57 1a65A1 ALA 310 H 0.12 0.36 -0.30 -0.55 8.40 8.04 1a65A1 ALA 310 HA 0.08 0.09 0.44 -0.75 4.34 4.20 1a65A1 ALA 310 HB3 0.07 0.04 -0.03 -0.04 1.41 1.45 1a65A1 LEU 311 H 0.07 0.47 0.17 -0.55 8.37 8.53 1a65A1 LEU 311 HA 0.07 0.12 0.58 -0.75 4.35 4.37 1a65A1 LEU 311 HB2 0.09 0.01 -0.42 -0.04 1.64 1.28 1a65A1 LEU 311 HB3 0.01 -0.08 -0.08 -0.04 1.64 1.46 1a65A1 LEU 311 HG -0.01 -0.03 -0.26 -0.04 1.64 1.30 1a65A1 LEU 311 HD13 0.09 0.02 -0.06 -0.04 0.93 0.93 1a65A1 LEU 311 HD23 -0.24 0.00 -0.10 -0.04 0.89 0.52 1a65A1 ILE 312 H 0.03 0.12 0.03 -0.55 8.25 7.89 1a65A1 ILE 312 HA 0.02 0.15 0.92 -0.75 4.18 4.51 1a65A1 ILE 312 HB 0.02 0.02 0.10 -0.04 1.89 2.00 1a65A1 ILE 312 HG12 -0.01 -0.13 -0.16 -0.04 1.49 1.15 1a65A1 ILE 312 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 1a65A1 ILE 312 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 1a65A1 ILE 312 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.78 1a65A1 ASP 313 H 0.02 0.09 0.11 -0.55 8.40 8.07 1a65A1 ASP 313 HA 0.02 -0.04 0.34 -0.75 4.63 4.21 1a65A1 ASP 313 HB2 0.03 0.16 -0.10 -0.04 2.71 2.76 1a65A1 ASP 313 HB3 0.02 0.02 0.14 -0.04 2.70 2.85 1a65A1 PRO 314 HA 0.05 0.10 0.10 -0.51 4.44 4.18 1a65A1 PRO 314 HB2 0.05 0.15 -0.05 -0.04 2.28 2.38 1a65A1 PRO 314 HB3 0.05 0.19 -0.11 -0.04 2.02 2.11 1a65A1 PRO 314 HG2 0.03 0.00 0.02 -0.04 2.03 2.05 1a65A1 PRO 314 HG3 0.03 0.02 -0.04 -0.04 2.03 2.00 1a65A1 PRO 314 HD2 0.03 -0.02 0.12 -0.04 3.68 3.76 1a65A1 PRO 314 HD3 0.03 0.12 -0.27 -0.04 3.65 3.50 1a65A1 ALA 315 H 0.04 -0.10 -0.23 -0.55 8.40 7.57 1a65A1 ALA 315 HA 0.07 0.21 0.32 -0.75 4.34 4.19 1a65A1 ALA 315 HB3 0.05 -0.03 0.03 -0.04 1.41 1.42 1a65A1 ALA 316 H 0.13 0.39 0.14 -0.55 8.40 8.51 1a65A1 ALA 316 HA 0.09 0.05 0.42 -0.75 4.34 4.15 1a65A1 ALA 316 HB3 0.22 -0.02 0.07 -0.04 1.41 1.63 1a65A1 PRO 317 HA 0.02 0.06 0.38 -0.51 4.44 4.39 1a65A1 PRO 317 HB2 -0.02 -0.07 -0.14 -0.04 2.28 2.01 1a65A1 PRO 317 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1a65A1 PRO 317 HG2 0.01 -0.03 -0.12 -0.04 2.03 1.85 1a65A1 PRO 317 HG3 0.03 -0.00 -0.08 -0.04 2.03 1.94 1a65A1 PRO 317 HD2 0.09 0.04 0.15 -0.04 3.68 3.92 1a65A1 PRO 317 HD3 0.06 0.26 0.16 -0.04 3.65 4.09 1a65A1 GLY 318 H -0.01 0.04 0.09 -0.55 8.43 8.00 1a65A1 GLY 318 HA2 -0.05 -0.07 0.31 -0.51 4.01 3.70 1a65A1 GLY 318 HA3 -0.05 0.09 0.36 -0.51 4.01 3.91 1a65A1 ILE 319 H -0.09 0.14 0.11 -0.55 8.25 7.86 1a65A1 ILE 319 HA -0.12 0.09 0.45 -0.75 4.18 3.84 1a65A1 ILE 319 HB -0.13 0.14 0.15 -0.04 1.89 2.01 1a65A1 ILE 319 HG12 -0.08 -0.01 0.02 -0.04 1.49 1.39 1a65A1 ILE 319 HG13 -0.07 -0.11 0.05 -0.04 1.21 1.03 1a65A1 ILE 319 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.59 1a65A1 ILE 319 HD13 -0.07 0.04 0.05 -0.04 0.88 0.86 1a65A1 PRO 320 HA -1.29 0.14 0.25 -0.51 4.44 3.03 1a65A1 PRO 320 HB2 -0.23 -0.05 0.18 -0.04 2.28 2.14 1a65A1 PRO 320 HB3 -0.14 0.10 0.05 -0.04 2.02 1.98 1a65A1 PRO 320 HG2 -0.17 -0.01 0.03 -0.04 2.03 1.84 1a65A1 PRO 320 HG3 -0.09 0.01 0.06 -0.04 2.03 1.97 1a65A1 PRO 320 HD2 -0.15 0.02 0.15 -0.04 3.68 3.66 1a65A1 PRO 320 HD3 -0.12 0.26 0.22 -0.04 3.65 3.97 1a65A1 THR 321 H -0.62 0.65 -0.12 -0.55 8.28 7.65 1a65A1 THR 321 HA -0.31 0.13 0.73 -0.75 4.39 4.18 1a65A1 THR 321 HB -0.19 -0.04 -0.10 -0.04 4.32 3.94 1a65A1 THR 321 HG23 -0.12 0.05 -0.11 -0.04 1.22 1.00 1a65A1 PRO 322 HA -0.02 0.01 0.33 -0.51 4.44 4.26 1a65A1 PRO 322 HB2 -0.23 0.03 -0.00 -0.04 2.28 2.03 1a65A1 PRO 322 HB3 -0.50 0.04 0.04 -0.04 2.02 1.57 1a65A1 PRO 322 HG2 -0.51 0.04 0.05 -0.04 2.03 1.57 1a65A1 PRO 322 HG3 -1.12 0.05 0.01 -0.04 2.03 0.93 1a65A1 PRO 322 HD2 -0.16 0.11 0.16 -0.04 3.68 3.74 1a65A1 PRO 322 HD3 -0.05 0.18 0.12 -0.04 3.65 3.85 1a65A1 GLY 323 H -0.02 0.10 0.12 -0.55 8.43 8.09 1a65A1 GLY 323 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.75 1a65A1 GLY 323 HA3 -0.05 0.07 0.35 -0.51 4.01 3.87 1a65A1 ALA 324 H -0.09 0.44 -0.23 -0.55 8.40 7.97 1a65A1 ALA 324 HA -0.07 0.24 0.93 -0.75 4.34 4.68 1a65A1 ALA 324 HB3 -0.12 -0.00 0.03 -0.04 1.41 1.27 1a65A1 ALA 325 H -0.07 0.00 -0.36 -0.55 8.40 7.43 1a65A1 ALA 325 HA -0.08 0.03 0.50 -0.75 4.34 4.04 1a65A1 ALA 325 HB3 -0.09 0.04 -0.17 -0.04 1.41 1.15 1a65A1 ASP 326 H -0.09 0.14 0.25 -0.55 8.40 8.15 1a65A1 ASP 326 HA -0.06 0.08 0.40 -0.75 4.63 4.29 1a65A1 ASP 326 HB2 -0.09 0.02 0.18 -0.04 2.71 2.78 1a65A1 ASP 326 HB3 -0.06 0.01 0.06 -0.04 2.70 2.66 1a65A1 VAL 327 H -0.12 0.48 0.10 -0.55 8.24 8.15 1a65A1 VAL 327 HA -0.07 0.16 0.84 -0.75 4.13 4.30 1a65A1 VAL 327 HB -0.17 -0.06 0.09 -0.04 2.12 1.94 1a65A1 VAL 327 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 1a65A1 VAL 327 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 1a65A1 ASN 328 H -0.08 0.23 0.05 -0.55 8.53 8.19 1a65A1 ASN 328 HA -0.11 0.25 1.02 -0.75 4.76 5.17 1a65A1 ASN 328 HB2 -0.07 -0.00 0.16 -0.04 2.88 2.93 1a65A1 ASN 328 HB3 -0.07 -0.01 0.03 -0.04 2.79 2.70 1a65A1 ASN 328 HD21 -0.06 0.29 -0.22 -0.04 7.03 7.00 1a65A1 ASN 328 HD22 -0.06 -0.05 -0.10 -0.04 7.74 7.49 1a65A1 LEU 329 H -0.15 0.66 0.33 -0.55 8.37 8.67 1a65A1 LEU 329 HA -0.25 0.17 1.05 -0.75 4.35 4.57 1a65A1 LEU 329 HB2 -0.29 -0.03 0.00 -0.04 1.64 1.28 1a65A1 LEU 329 HB3 -0.80 0.03 -0.07 -0.04 1.64 0.76 1a65A1 LEU 329 HG -0.13 -0.07 -0.34 -0.04 1.64 1.05 1a65A1 LEU 329 HD13 0.09 0.01 -0.16 -0.04 0.93 0.83 1a65A1 LEU 329 HD23 -0.11 0.05 -0.09 -0.04 0.89 0.70 1a65A1 ARG 330 H -0.34 0.24 0.16 -0.55 8.46 7.97 1a65A1 ARG 330 HA -0.16 0.27 1.02 -0.75 4.34 4.71 1a65A1 ARG 330 HB2 -0.09 -0.01 -0.06 -0.04 1.90 1.69 1a65A1 ARG 330 HB3 -0.11 -0.04 0.12 -0.04 1.80 1.73 1a65A1 ARG 330 HG2 -0.04 0.02 -0.18 -0.04 1.67 1.43 1a65A1 ARG 330 HG3 -0.03 0.05 0.04 -0.04 1.67 1.68 1a65A1 ARG 330 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.10 1a65A1 ARG 330 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.07 1a65A1 PHE 331 H 0.01 0.69 0.34 -0.55 8.34 8.83 1a65A1 PHE 331 HA -0.03 0.13 0.96 -0.75 4.62 4.93 1a65A1 PHE 331 HB2 -0.03 0.04 0.05 -0.04 3.15 3.16 1a65A1 PHE 331 HB3 -0.03 -0.02 -0.08 -0.04 3.06 2.90 1a65A1 PHE 331 HD2 -0.02 -0.00 -0.11 -0.04 7.28 7.11 1a65A1 PHE 331 HE2 -0.45 0.01 -0.14 -0.04 7.38 6.75 1a65A1 PHE 331 HZ -0.48 -0.01 -0.15 -0.04 7.32 6.63 1a65A1 GLN 332 H 0.19 0.14 0.14 -0.55 8.47 8.39 1a65A1 GLN 332 HA 0.06 0.20 0.90 -0.75 4.36 4.77 1a65A1 GLN 332 HB2 0.06 0.04 -0.01 -0.04 2.15 2.20 1a65A1 GLN 332 HB3 0.09 -0.11 0.20 -0.04 2.02 2.15 1a65A1 GLN 332 HG2 0.05 -0.05 -0.04 -0.04 2.40 2.33 1a65A1 GLN 332 HG3 0.06 0.12 -0.26 -0.04 2.39 2.27 1a65A1 GLN 332 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 1a65A1 GLN 332 HE22 0.05 0.05 -0.02 -0.04 7.69 7.73 1a65A1 LEU 333 H 0.04 0.22 0.13 -0.55 8.37 8.22 1a65A1 LEU 333 HA 0.06 0.23 0.73 -0.75 4.35 4.62 1a65A1 LEU 333 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 1a65A1 LEU 333 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 1a65A1 LEU 333 HG -0.07 0.07 -0.08 -0.04 1.64 1.52 1a65A1 LEU 333 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.63 1a65A1 LEU 333 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.64 1a65A1 GLY 334 H 0.13 0.69 0.40 -0.55 8.43 9.11 1a65A1 GLY 334 HA2 0.12 0.11 0.68 -0.51 4.01 4.41 1a65A1 GLY 334 HA3 0.09 0.01 0.24 -0.51 4.01 3.83 1a65A1 PHE 335 H 0.14 0.21 0.04 -0.55 8.34 8.18 1a65A1 PHE 335 HA -0.11 0.32 0.91 -0.75 4.62 4.99 1a65A1 PHE 335 HB2 -0.05 0.02 -0.10 -0.04 3.15 2.98 1a65A1 PHE 335 HB3 -0.06 -0.07 0.15 -0.04 3.06 3.04 1a65A1 PHE 335 HD2 -0.74 0.01 -0.13 -0.04 7.28 6.38 1a65A1 PHE 335 HE2 -0.47 0.04 -0.20 -0.04 7.38 6.71 1a65A1 PHE 335 HZ -0.22 0.05 -0.15 -0.04 7.32 6.96 1a65A1 SER 336 H -0.37 0.80 0.15 -0.55 8.46 8.49 1a65A1 SER 336 HA -0.26 0.03 0.82 -0.75 4.49 4.33 1a65A1 SER 336 HB2 -0.08 -0.01 -0.13 -0.04 3.95 3.69 1a65A1 SER 336 HB3 -0.10 0.05 -0.07 -0.04 3.93 3.77 1a65A1 GLY 337 H -0.21 0.13 0.14 -0.55 8.43 7.94 1a65A1 GLY 337 HA2 -0.14 0.01 0.34 -0.51 4.01 3.71 1a65A1 GLY 337 HA3 -0.15 0.13 0.44 -0.51 4.01 3.92 1a65A1 GLY 338 H -0.47 0.00 -0.13 -0.55 8.43 7.29 1a65A1 GLY 338 HA2 -0.29 -0.04 0.21 -0.51 4.01 3.38 1a65A1 GLY 338 HA3 -0.15 0.06 0.32 -0.51 4.01 3.73 1a65A1 ARG 339 H -0.68 0.15 -0.62 -0.55 8.46 6.76 1a65A1 ARG 339 HA -0.15 0.18 0.76 -0.75 4.34 4.38 1a65A1 ARG 339 HB2 -0.02 0.18 0.14 -0.04 1.90 2.16 1a65A1 ARG 339 HB3 -0.08 0.03 -0.01 -0.04 1.80 1.70 1a65A1 ARG 339 HG2 -0.18 0.16 -0.03 -0.04 1.67 1.57 1a65A1 ARG 339 HG3 -0.08 -0.05 -0.08 -0.04 1.67 1.43 1a65A1 ARG 339 HD2 -0.08 0.06 -0.05 -0.04 3.22 3.11 1a65A1 ARG 339 HD3 -0.07 -0.09 -0.01 -0.04 3.22 3.01 1a65A1 PHE 340 H 0.16 0.58 0.28 -0.55 8.34 8.81 1a65A1 PHE 340 HA 0.18 0.08 0.91 -0.75 4.62 5.03 1a65A1 PHE 340 HB2 0.08 0.02 -0.06 -0.04 3.15 3.15 1a65A1 PHE 340 HB3 0.06 -0.01 -0.00 -0.04 3.06 3.07 1a65A1 PHE 340 HD2 0.10 0.09 0.02 -0.04 7.28 7.45 1a65A1 PHE 340 HE2 -0.10 0.09 -0.06 -0.04 7.38 7.27 1a65A1 PHE 340 HZ -0.51 -0.03 -0.08 -0.04 7.32 6.66 1a65A1 THR 341 H 0.20 0.56 0.22 -0.55 8.28 8.71 1a65A1 THR 341 HA 0.11 0.42 0.74 -0.75 4.39 4.90 1a65A1 THR 341 HB 0.06 -0.07 -0.58 -0.04 4.32 3.70 1a65A1 THR 341 HG23 -0.00 0.02 -0.47 -0.04 1.22 0.73 1a65A1 ILE 342 H 0.10 0.90 0.21 -0.55 8.25 8.91 1a65A1 ILE 342 HA 0.09 0.20 1.03 -0.75 4.18 4.74 1a65A1 ILE 342 HB 0.02 -0.04 -0.11 -0.04 1.89 1.72 1a65A1 ILE 342 HG12 -0.11 0.05 -0.12 -0.04 1.49 1.27 1a65A1 ILE 342 HG13 0.11 -0.02 -0.34 -0.04 1.21 0.92 1a65A1 ILE 342 HG23 0.06 0.03 0.06 -0.04 0.93 1.05 1a65A1 ILE 342 HD13 -0.37 -0.02 -0.16 -0.04 0.88 0.29 1a65A1 ASN 343 H 0.12 0.66 0.28 -0.55 8.53 9.05 1a65A1 ASN 343 HA 0.12 -0.01 0.40 -0.75 4.76 4.52 1a65A1 ASN 343 HB2 0.28 0.20 -0.01 -0.04 2.88 3.31 1a65A1 ASN 343 HB3 0.20 -0.00 0.28 -0.04 2.79 3.22 1a65A1 ASN 343 HD21 0.09 0.06 0.11 -0.04 7.03 7.26 1a65A1 ASN 343 HD22 0.13 0.01 0.10 -0.04 7.74 7.94 1a65A1 GLY 344 H 0.08 0.07 -0.30 -0.55 8.43 7.74 1a65A1 GLY 344 HA2 0.05 -0.06 0.19 -0.51 4.01 3.68 1a65A1 GLY 344 HA3 0.05 0.08 0.28 -0.51 4.01 3.90 1a65A1 THR 345 H 0.09 0.50 -0.50 -0.55 8.28 7.82 1a65A1 THR 345 HA 0.04 0.16 1.06 -0.75 4.39 4.89 1a65A1 THR 345 HB 0.09 0.14 0.02 -0.04 4.32 4.53 1a65A1 THR 345 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 1a65A1 ALA 346 H 0.03 0.13 0.16 -0.55 8.40 8.18 1a65A1 ALA 346 HA 0.10 0.29 0.85 -0.75 4.34 4.82 1a65A1 ALA 346 HB3 0.03 -0.01 0.06 -0.04 1.41 1.44 1a65A1 TYR 347 H 0.21 0.54 0.41 -0.55 8.29 8.90 1a65A1 TYR 347 HA 0.04 0.05 0.51 -0.75 4.56 4.41 1a65A1 TYR 347 HB2 0.06 0.30 0.12 -0.04 3.06 3.50 1a65A1 TYR 347 HB3 0.04 -0.10 0.02 -0.04 2.98 2.91 1a65A1 TYR 347 HD2 0.08 0.03 -0.22 -0.04 7.15 7.00 1a65A1 TYR 347 HE2 0.09 -0.03 -0.18 -0.04 6.85 6.69 1a65A1 GLU 348 H -0.55 0.27 0.18 -0.55 8.60 7.95 1a65A1 GLU 348 HA -0.20 0.16 0.75 -0.75 4.29 4.25 1a65A1 GLU 348 HB2 -0.16 -0.03 0.01 -0.04 2.09 1.87 1a65A1 GLU 348 HB3 -0.13 0.01 -0.06 -0.04 1.99 1.76 1a65A1 GLU 348 HG2 -0.05 0.00 -0.01 -0.04 2.34 2.24 1a65A1 GLU 348 HG3 -0.06 0.10 -0.38 -0.04 2.34 1.96 1a65A1 SER 349 H -0.17 0.13 0.05 -0.55 8.46 7.93 1a65A1 SER 349 HA -0.20 0.13 0.43 -0.75 4.49 4.09 1a65A1 SER 349 HB2 0.15 0.00 0.03 -0.04 3.95 4.08 1a65A1 SER 349 HB3 0.00 -0.05 0.12 -0.04 3.93 3.97 1a65A1 PRO 350 HA -0.06 0.02 0.34 -0.51 4.44 4.23 1a65A1 PRO 350 HB2 -0.04 -0.06 -0.05 -0.04 2.28 2.09 1a65A1 PRO 350 HB3 -0.05 -0.06 -0.13 -0.04 2.02 1.73 1a65A1 PRO 350 HG2 -0.03 -0.06 -0.12 -0.04 2.03 1.77 1a65A1 PRO 350 HG3 -0.03 0.15 0.06 -0.04 2.03 2.16 1a65A1 PRO 350 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 1a65A1 PRO 350 HD3 -0.14 0.21 0.23 -0.04 3.65 3.91 1a65A1 SER 351 H -0.03 0.07 0.13 -0.55 8.46 8.08 1a65A1 SER 351 HA 0.01 0.19 0.48 -0.75 4.49 4.41 1a65A1 SER 351 HB2 -0.01 0.01 0.03 -0.04 3.95 3.95 1a65A1 SER 351 HB3 -0.00 0.03 0.07 -0.04 3.93 3.98 1a65A1 VAL 352 H -0.03 0.05 -0.16 -0.55 8.24 7.56 1a65A1 VAL 352 HA -0.05 0.25 0.89 -0.75 4.13 4.46 1a65A1 VAL 352 HB -0.03 -0.04 0.01 -0.04 2.12 2.03 1a65A1 VAL 352 HG13 -0.04 0.04 -0.19 -0.04 0.97 0.74 1a65A1 VAL 352 HG23 -0.03 -0.00 -0.12 -0.04 0.95 0.75 1a65A1 PRO 353 HA -0.04 0.26 0.06 -0.51 4.44 4.21 1a65A1 PRO 353 HB2 0.05 -0.04 -0.42 -0.04 2.28 1.83 1a65A1 PRO 353 HB3 -0.04 -0.06 -0.37 -0.04 2.02 1.51 1a65A1 PRO 353 HG2 -0.17 -0.01 -0.11 -0.04 2.03 1.70 1a65A1 PRO 353 HG3 -0.16 0.04 -0.33 -0.04 2.03 1.54 1a65A1 PRO 353 HD2 -0.11 0.08 0.13 -0.04 3.68 3.74 1a65A1 PRO 353 HD3 -0.09 0.33 -0.02 -0.04 3.65 3.83 1a65A1 THR 354 H -0.05 0.40 0.11 -0.55 8.28 8.20 1a65A1 THR 354 HA -0.01 0.03 0.41 -0.75 4.39 4.07 1a65A1 THR 354 HB -0.08 0.06 0.04 -0.04 4.32 4.31 1a65A1 THR 354 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 1a65A1 LEU 355 H 0.05 0.61 -0.10 -0.55 8.37 8.38 1a65A1 LEU 355 HA 0.00 0.03 0.43 -0.75 4.35 4.06 1a65A1 LEU 355 HB2 0.06 0.13 0.15 -0.04 1.64 1.95 1a65A1 LEU 355 HB3 0.39 0.00 -0.11 -0.04 1.64 1.88 1a65A1 LEU 355 HG -0.15 0.02 -0.01 -0.04 1.64 1.45 1a65A1 LEU 355 HD13 -0.51 0.02 -0.08 -0.04 0.93 0.31 1a65A1 LEU 355 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 1a65A1 LEU 356 H 0.24 0.16 -0.34 -0.55 8.37 7.88 1a65A1 LEU 356 HA 0.35 0.05 0.50 -0.75 4.35 4.50 1a65A1 LEU 356 HB2 -0.11 -0.04 0.02 -0.04 1.64 1.48 1a65A1 LEU 356 HB3 -0.02 0.10 0.01 -0.04 1.64 1.69 1a65A1 LEU 356 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 1a65A1 LEU 356 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 1a65A1 LEU 356 HD23 -0.21 -0.00 0.01 -0.04 0.89 0.64 1a65A1 GLN 357 H 0.04 0.53 -0.22 -0.55 8.47 8.28 1a65A1 GLN 357 HA 0.02 0.01 0.17 -0.75 4.36 3.81 1a65A1 GLN 357 HB2 0.01 0.11 0.05 -0.04 2.15 2.28 1a65A1 GLN 357 HB3 0.00 -0.05 -0.04 -0.04 2.02 1.89 1a65A1 GLN 357 HG2 -0.01 -0.07 -0.06 -0.04 2.40 2.22 1a65A1 GLN 357 HG3 -0.00 0.14 -0.27 -0.04 2.39 2.22 1a65A1 GLN 357 HE21 -0.02 0.18 0.08 -0.04 6.97 7.17 1a65A1 GLN 357 HE22 -0.02 0.64 -0.17 -0.04 7.69 8.10 1a65A1 ILE 358 H 0.03 0.54 -0.20 -0.55 8.25 8.07 1a65A1 ILE 358 HA 0.02 0.02 0.61 -0.75 4.18 4.08 1a65A1 ILE 358 HB 0.01 0.10 0.13 -0.04 1.89 2.08 1a65A1 ILE 358 HG12 0.01 -0.06 -0.09 -0.04 1.49 1.31 1a65A1 ILE 358 HG13 0.01 0.04 -0.02 -0.04 1.21 1.19 1a65A1 ILE 358 HG23 0.01 0.00 -0.10 -0.04 0.93 0.79 1a65A1 ILE 358 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 1a65A1 MET 359 H 0.08 0.58 -0.08 -0.55 8.47 8.49 1a65A1 MET 359 HA 0.03 0.00 0.24 -0.75 4.52 4.04 1a65A1 MET 359 HB2 0.15 0.04 0.08 -0.04 2.15 2.38 1a65A1 MET 359 HB3 0.07 -0.05 0.10 -0.04 2.03 2.11 1a65A1 MET 359 HG2 0.07 0.32 0.08 -0.04 2.63 3.06 1a65A1 MET 359 HG3 0.13 -0.09 -0.02 -0.04 2.56 2.55 1a65A1 MET 359 HE3 -0.02 0.01 0.08 -0.04 2.10 2.13 1a65A1 SER 360 H 0.04 0.31 -0.58 -0.55 8.46 7.69 1a65A1 SER 360 HA 0.03 0.07 0.64 -0.75 4.49 4.48 1a65A1 SER 360 HB2 0.02 0.09 0.03 -0.04 3.95 4.05 1a65A1 SER 360 HB3 0.01 -0.09 0.08 -0.04 3.93 3.89 1a65A1 GLY 361 H 0.02 0.49 -0.31 -0.55 8.43 8.08 1a65A1 GLY 361 HA2 0.01 -0.02 0.22 -0.51 4.01 3.70 1a65A1 GLY 361 HA3 0.01 0.14 0.89 -0.51 4.01 4.53 1a65A1 ALA 362 H 0.01 0.48 0.14 -0.55 8.40 8.49 1a65A1 ALA 362 HA 0.01 -0.03 0.47 -0.75 4.34 4.03 1a65A1 ALA 362 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 1a65A1 GLN 363 H 0.01 0.00 0.21 -0.55 8.47 8.15 1a65A1 GLN 363 HA 0.01 0.25 0.81 -0.75 4.36 4.68 1a65A1 GLN 363 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1a65A1 GLN 363 HB3 0.01 -0.07 -0.02 -0.04 2.02 1.91 1a65A1 GLN 363 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 1a65A1 GLN 363 HG3 0.01 0.18 -0.17 -0.04 2.39 2.37 1a65A1 GLN 363 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 1a65A1 GLN 363 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 1a65A1 SER 364 H 0.01 0.13 0.10 -0.55 8.46 8.16 1a65A1 SER 364 HA 0.03 0.17 0.54 -0.75 4.49 4.47 1a65A1 SER 364 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 1a65A1 SER 364 HB3 0.02 0.12 -0.32 -0.04 3.93 3.71 1a65A1 ALA 365 H 0.03 0.18 0.12 -0.55 8.40 8.18 1a65A1 ALA 365 HA 0.01 0.12 0.31 -0.75 4.34 4.03 1a65A1 ALA 365 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1a65A1 ASN 366 H 0.00 0.03 -0.19 -0.55 8.53 7.83 1a65A1 ASN 366 HA -0.01 0.11 0.35 -0.75 4.76 4.45 1a65A1 ASN 366 HB2 0.00 -0.06 0.00 -0.04 2.88 2.79 1a65A1 ASN 366 HB3 -0.00 0.06 0.02 -0.04 2.79 2.83 1a65A1 ASN 366 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1a65A1 ASN 366 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1a65A1 ASP 367 H 0.00 0.24 -0.43 -0.55 8.40 7.66 1a65A1 ASP 367 HA -0.00 0.13 0.60 -0.75 4.63 4.60 1a65A1 ASP 367 HB2 0.00 0.04 0.01 -0.04 2.71 2.72 1a65A1 ASP 367 HB3 0.00 0.05 0.11 -0.04 2.70 2.81 1a65A1 LEU 368 H -0.01 0.52 -0.22 -0.55 8.37 8.11 1a65A1 LEU 368 HA -0.01 0.11 0.81 -0.75 4.35 4.52 1a65A1 LEU 368 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 1a65A1 LEU 368 HB3 -0.00 0.08 -0.04 -0.04 1.64 1.63 1a65A1 LEU 368 HG 0.01 0.04 -0.19 -0.04 1.64 1.46 1a65A1 LEU 368 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.68 1a65A1 LEU 368 HD23 0.00 0.03 -0.17 -0.04 0.89 0.71 1a65A1 LEU 369 H -0.02 0.18 0.16 -0.55 8.37 8.15 1a65A1 LEU 369 HA -0.03 -0.04 0.73 -0.75 4.35 4.26 1a65A1 LEU 369 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 1a65A1 LEU 369 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.65 1a65A1 LEU 369 HG -0.02 0.05 -0.19 -0.04 1.64 1.44 1a65A1 LEU 369 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.86 1a65A1 LEU 369 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.79 1a65A1 PRO 370 HA -0.05 -0.04 0.46 -0.51 4.44 4.30 1a65A1 PRO 370 HB2 -0.08 0.12 -0.11 -0.04 2.28 2.18 1a65A1 PRO 370 HB3 -0.11 0.05 0.08 -0.04 2.02 1.99 1a65A1 PRO 370 HG2 -0.05 -0.05 0.05 -0.04 2.03 1.94 1a65A1 PRO 370 HG3 -0.30 0.37 0.16 -0.04 2.03 2.23 1a65A1 PRO 370 HD2 0.04 0.03 0.20 -0.04 3.68 3.90 1a65A1 PRO 370 HD3 -0.05 0.15 0.28 -0.04 3.65 3.98 1a65A1 ALA 371 H -0.03 0.07 0.17 -0.55 8.40 8.06 1a65A1 ALA 371 HA -0.04 0.12 0.37 -0.75 4.34 4.03 1a65A1 ALA 371 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1a65A1 GLY 372 H -0.07 0.12 0.23 -0.55 8.43 8.16 1a65A1 GLY 372 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.83 1a65A1 GLY 372 HA3 -0.00 0.15 0.59 -0.51 4.01 4.24 1a65A1 SER 373 H -0.02 0.39 -0.18 -0.55 8.46 8.10 1a65A1 SER 373 HA 0.12 0.23 0.91 -0.75 4.49 5.00 1a65A1 SER 373 HB2 0.08 0.16 -0.05 -0.04 3.95 4.10 1a65A1 SER 373 HB3 0.28 -0.11 0.06 -0.04 3.93 4.13 1a65A1 VAL 374 H -0.18 0.04 -0.01 -0.55 8.24 7.54 1a65A1 VAL 374 HA 0.02 0.31 1.05 -0.75 4.13 4.76 1a65A1 VAL 374 HB -0.06 -0.02 0.03 -0.04 2.12 2.02 1a65A1 VAL 374 HG13 0.02 -0.04 -0.20 -0.04 0.97 0.71 1a65A1 VAL 374 HG23 0.02 0.02 -0.33 -0.04 0.95 0.62 1a65A1 TYR 375 H 0.20 0.93 0.37 -0.55 8.29 9.24 1a65A1 TYR 375 HA 0.16 0.12 0.98 -0.75 4.56 5.06 1a65A1 TYR 375 HB2 0.36 0.01 0.00 -0.04 3.06 3.38 1a65A1 TYR 375 HB3 0.35 0.03 -0.00 -0.04 2.98 3.31 1a65A1 TYR 375 HD2 0.08 0.01 -0.15 -0.04 7.15 7.04 1a65A1 TYR 375 HE2 0.10 0.03 -0.10 -0.04 6.85 6.84 1a65A1 GLU 376 H 0.20 0.12 0.14 -0.55 8.60 8.51 1a65A1 GLU 376 HA 0.18 0.22 0.78 -0.75 4.29 4.71 1a65A1 GLU 376 HB2 0.09 -0.14 0.12 -0.04 2.09 2.12 1a65A1 GLU 376 HB3 0.11 0.01 0.10 -0.04 1.99 2.17 1a65A1 GLU 376 HG2 0.08 0.01 -0.26 -0.04 2.34 2.13 1a65A1 GLU 376 HG3 0.09 0.15 0.10 -0.04 2.34 2.64 1a65A1 LEU 377 H 0.15 0.59 0.33 -0.55 8.37 8.89 1a65A1 LEU 377 HA 0.06 0.19 0.83 -0.75 4.35 4.68 1a65A1 LEU 377 HB2 0.14 -0.01 -0.07 -0.04 1.64 1.65 1a65A1 LEU 377 HB3 0.04 0.07 -0.03 -0.04 1.64 1.69 1a65A1 LEU 377 HG -0.15 -0.01 -0.08 -0.04 1.64 1.36 1a65A1 LEU 377 HD13 0.00 0.00 -0.22 -0.04 0.93 0.68 1a65A1 LEU 377 HD23 -0.36 -0.00 -0.18 -0.04 0.89 0.31 1a65A1 PRO 378 HA 0.04 0.01 0.56 -0.51 4.44 4.54 1a65A1 PRO 378 HB2 0.00 0.12 0.04 -0.04 2.28 2.40 1a65A1 PRO 378 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1a65A1 PRO 378 HG2 -0.03 0.03 -0.07 -0.04 2.03 1.92 1a65A1 PRO 378 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 1a65A1 PRO 378 HD2 -0.03 0.11 0.15 -0.04 3.68 3.87 1a65A1 PRO 378 HD3 0.02 0.21 0.16 -0.04 3.65 3.99 1a65A1 ARG 379 H 0.03 0.09 0.16 -0.55 8.46 8.18 1a65A1 ARG 379 HA 0.05 0.18 0.69 -0.75 4.34 4.50 1a65A1 ARG 379 HB2 0.04 -0.08 0.11 -0.04 1.90 1.94 1a65A1 ARG 379 HB3 0.03 -0.03 0.14 -0.04 1.80 1.90 1a65A1 ARG 379 HG2 0.02 0.03 -0.30 -0.04 1.67 1.39 1a65A1 ARG 379 HG3 0.04 0.05 0.03 -0.04 1.67 1.75 1a65A1 ARG 379 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.17 1a65A1 ARG 379 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1a65A1 ASN 380 H 0.04 0.76 0.28 -0.55 8.53 9.07 1a65A1 ASN 380 HA 0.01 -0.02 0.21 -0.75 4.76 4.21 1a65A1 ASN 380 HB2 0.01 0.02 -0.28 -0.04 2.88 2.59 1a65A1 ASN 380 HB3 0.00 -0.02 0.17 -0.04 2.79 2.90 1a65A1 ASN 380 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 1a65A1 ASN 380 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1a65A1 GLN 381 H -0.04 0.10 -0.05 -0.55 8.47 7.93 1a65A1 GLN 381 HA -0.05 0.25 0.97 -0.75 4.36 4.78 1a65A1 GLN 381 HB2 -0.08 -0.01 -0.20 -0.04 2.15 1.81 1a65A1 GLN 381 HB3 -0.07 -0.07 0.05 -0.04 2.02 1.89 1a65A1 GLN 381 HG2 -0.02 0.31 -0.53 -0.04 2.40 2.12 1a65A1 GLN 381 HG3 -0.03 -0.11 -0.30 -0.04 2.39 1.91 1a65A1 GLN 381 HE21 -0.03 -0.01 0.04 -0.04 6.97 6.92 1a65A1 GLN 381 HE22 -0.03 0.05 0.10 -0.04 7.69 7.77 1a65A1 VAL 382 H -0.09 0.13 0.18 -0.55 8.24 7.91 1a65A1 VAL 382 HA -0.16 0.25 0.77 -0.75 4.13 4.24 1a65A1 VAL 382 HB -0.09 -0.22 0.23 -0.04 2.12 2.01 1a65A1 VAL 382 HG13 -0.08 0.04 -0.27 -0.04 0.97 0.61 1a65A1 VAL 382 HG23 -0.05 0.00 -0.04 -0.04 0.95 0.82 1a65A1 VAL 383 H -0.48 0.81 0.43 -0.55 8.24 8.45 1a65A1 VAL 383 HA -0.28 0.29 1.42 -0.75 4.13 4.81 1a65A1 VAL 383 HB -0.36 0.05 0.07 -0.04 2.12 1.83 1a65A1 VAL 383 HG13 -0.63 0.00 -0.17 -0.04 0.97 0.13 1a65A1 VAL 383 HG23 -0.80 -0.01 -0.27 -0.04 0.95 -0.17 1a65A1 GLU 384 H -0.19 0.72 0.35 -0.55 8.60 8.94 1a65A1 GLU 384 HA -0.09 0.38 1.14 -0.75 4.29 4.96 1a65A1 GLU 384 HB2 -0.04 -0.02 -0.02 -0.04 2.09 1.97 1a65A1 GLU 384 HB3 -0.07 -0.08 0.18 -0.04 1.99 1.98 1a65A1 GLU 384 HG2 -0.00 -0.00 -0.23 -0.04 2.34 2.07 1a65A1 GLU 384 HG3 0.03 0.17 -0.02 -0.04 2.34 2.49 1a65A1 LEU 385 H -0.06 0.46 0.21 -0.55 8.37 8.43 1a65A1 LEU 385 HA -0.09 0.23 1.00 -0.75 4.35 4.74 1a65A1 LEU 385 HB2 -0.03 -0.05 -0.00 -0.04 1.64 1.52 1a65A1 LEU 385 HB3 0.08 0.03 -0.18 -0.04 1.64 1.53 1a65A1 LEU 385 HG -0.02 -0.02 -0.21 -0.04 1.64 1.35 1a65A1 LEU 385 HD13 -0.21 0.00 -0.19 -0.04 0.93 0.49 1a65A1 LEU 385 HD23 0.04 0.00 -0.20 -0.04 0.89 0.69 1a65A1 VAL 386 H -0.06 0.68 0.37 -0.55 8.24 8.67 1a65A1 VAL 386 HA 0.01 0.30 0.94 -0.75 4.13 4.63 1a65A1 VAL 386 HB -0.03 -0.06 0.21 -0.04 2.12 2.19 1a65A1 VAL 386 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1a65A1 VAL 386 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1a65A1 VAL 387 H -0.00 0.57 0.05 -0.55 8.24 8.31 1a65A1 VAL 387 HA 0.02 0.22 0.83 -0.75 4.13 4.45 1a65A1 VAL 387 HB -0.12 -0.02 0.10 -0.04 2.12 2.03 1a65A1 VAL 387 HG13 -0.32 -0.00 -0.10 -0.04 0.97 0.50 1a65A1 VAL 387 HG23 0.15 -0.01 -0.32 -0.04 0.95 0.72 1a65A1 PRO 388 HA -0.00 0.09 0.57 -0.51 4.44 4.59 1a65A1 PRO 388 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 1a65A1 PRO 388 HB3 0.01 0.07 0.15 -0.04 2.02 2.21 1a65A1 PRO 388 HG2 0.01 -0.00 0.06 -0.04 2.03 2.06 1a65A1 PRO 388 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 1a65A1 PRO 388 HD2 0.01 0.33 0.25 -0.04 3.68 4.23 1a65A1 PRO 388 HD3 0.01 0.10 -0.24 -0.04 3.65 3.47 1a65A1 ALA 389 H 0.00 0.30 0.18 -0.55 8.40 8.34 1a65A1 ALA 389 HA 0.03 0.08 0.59 -0.75 4.34 4.28 1a65A1 ALA 389 HB3 0.03 0.10 -0.32 -0.04 1.41 1.18 1a65A1 GLY 390 H 0.08 0.19 -0.05 -0.55 8.43 8.10 1a65A1 GLY 390 HA2 0.04 -0.09 0.32 -0.51 4.01 3.78 1a65A1 GLY 390 HA3 0.04 0.17 0.46 -0.51 4.01 4.17 1a65A1 VAL 391 H 0.08 0.16 -0.00 -0.55 8.24 7.92 1a65A1 VAL 391 HA 0.10 -0.00 0.29 -0.75 4.13 3.77 1a65A1 VAL 391 HB 0.09 0.05 -0.08 -0.04 2.12 2.13 1a65A1 VAL 391 HG13 0.00 0.03 -0.12 -0.04 0.97 0.85 1a65A1 VAL 391 HG23 0.23 0.03 -0.20 -0.04 0.95 0.98 1a65A1 LEU 392 H 0.08 0.05 0.13 -0.55 8.37 8.09 1a65A1 LEU 392 HA 0.04 0.04 0.34 -0.75 4.35 4.01 1a65A1 LEU 392 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.54 1a65A1 LEU 392 HB3 -0.05 0.02 0.13 -0.04 1.64 1.70 1a65A1 LEU 392 HG -0.18 -0.07 0.03 -0.04 1.64 1.38 1a65A1 LEU 392 HD13 -0.80 0.02 -0.28 -0.04 0.93 -0.17 1a65A1 LEU 392 HD23 -0.26 0.00 0.00 -0.04 0.89 0.59 1a65A1 GLY 393 H -0.01 0.10 0.16 -0.55 8.43 8.14 1a65A1 GLY 393 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 1a65A1 GLY 393 HA3 0.04 0.11 0.57 -0.51 4.01 4.22 1a65A1 GLY 394 H -0.05 0.02 -0.14 -0.55 8.43 7.72 1a65A1 GLY 394 HA2 -0.72 0.12 0.11 -0.51 4.01 3.00 1a65A1 GLY 394 HA3 -0.17 0.01 0.25 -0.51 4.01 3.59 1a65A1 PRO 395 HA -0.07 0.09 0.41 -0.51 4.44 4.36 1a65A1 PRO 395 HB2 -0.13 -0.11 0.02 -0.04 2.28 2.02 1a65A1 PRO 395 HB3 -0.02 0.13 0.07 -0.04 2.02 2.16 1a65A1 PRO 395 HG2 0.27 0.01 0.06 -0.04 2.03 2.33 1a65A1 PRO 395 HG3 0.11 0.02 0.02 -0.04 2.03 2.13 1a65A1 PRO 395 HD2 0.07 0.09 0.26 -0.04 3.68 4.06 1a65A1 PRO 395 HD3 0.03 0.12 0.19 -0.04 3.65 3.95 1a65A1 HIS 396 H 0.07 0.14 0.14 -0.55 8.41 8.22 1a65A1 HIS 396 HA 0.06 0.25 0.78 -0.75 4.63 4.98 1a65A1 HIS 396 HB2 0.13 -0.06 0.13 -0.04 3.26 3.43 1a65A1 HIS 396 HB3 0.20 0.04 -0.06 -0.04 3.20 3.33 1a65A1 HIS 396 HD2 0.03 -0.08 -0.05 -0.04 6.97 6.82 1a65A1 HIS 396 HE1 -0.74 0.03 -0.14 -0.04 7.75 6.86 1a65A1 PRO 397 HA 0.01 0.24 0.57 -0.51 4.44 4.75 1a65A1 PRO 397 HB2 0.08 0.15 -0.05 -0.04 2.28 2.42 1a65A1 PRO 397 HB3 -0.03 -0.05 -0.12 -0.04 2.02 1.77 1a65A1 PRO 397 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 1a65A1 PRO 397 HG3 0.10 0.08 0.01 -0.04 2.03 2.18 1a65A1 PRO 397 HD2 0.05 -0.11 0.22 -0.04 3.68 3.79 1a65A1 PRO 397 HD3 0.03 0.36 0.37 -0.04 3.65 4.37 1a65A1 PHE 398 H 0.26 0.51 0.22 -0.55 8.34 8.78 1a65A1 PHE 398 HA -0.12 0.19 0.78 -0.75 4.62 4.72 1a65A1 PHE 398 HB2 -0.10 0.02 0.00 -0.04 3.15 3.03 1a65A1 PHE 398 HB3 -0.36 0.04 -0.25 -0.04 3.06 2.44 1a65A1 PHE 398 HD2 -1.05 -0.01 -0.34 -0.04 7.28 5.84 1a65A1 PHE 398 HE2 -0.41 0.02 -0.20 -0.04 7.38 6.75 1a65A1 PHE 398 HZ -0.26 0.01 -0.18 -0.04 7.32 6.85 1a65A1 HIS 399 H -0.16 0.59 0.29 -0.55 8.41 8.59 1a65A1 HIS 399 HA 0.33 0.26 0.98 -0.75 4.63 5.44 1a65A1 HIS 399 HB2 0.28 0.16 0.08 -0.04 3.26 3.75 1a65A1 HIS 399 HB3 0.17 -0.07 -0.14 -0.04 3.20 3.12 1a65A1 HIS 399 HD2 -0.93 0.03 -0.14 -0.04 6.97 5.88 1a65A1 HIS 399 HE1 -0.42 -0.07 -0.15 -0.04 7.75 7.07 1a65A1 LEU 400 H 0.37 0.45 0.22 -0.55 8.37 8.86 1a65A1 LEU 400 HA 0.31 0.21 0.99 -0.75 4.35 5.11 1a65A1 LEU 400 HB2 0.35 -0.10 -0.08 -0.04 1.64 1.77 1a65A1 LEU 400 HB3 0.20 0.10 0.02 -0.04 1.64 1.92 1a65A1 LEU 400 HG -0.25 -0.09 -0.15 -0.04 1.64 1.11 1a65A1 LEU 400 HD13 -0.83 -0.02 -0.23 -0.04 0.93 -0.19 1a65A1 LEU 400 HD23 0.11 0.09 -0.10 -0.04 0.89 0.95 1a65A1 HIS 401 H 0.30 0.62 0.24 -0.55 8.41 9.02 1a65A1 HIS 401 HA 0.01 0.05 0.56 -0.75 4.63 4.49 1a65A1 HIS 401 HB2 0.37 -0.09 0.13 -0.04 3.26 3.63 1a65A1 HIS 401 HB3 0.41 0.03 0.04 -0.04 3.20 3.64 1a65A1 HIS 401 HD2 -0.50 0.11 -0.15 -0.04 6.97 6.38 1a65A1 HIS 401 HE1 -1.05 0.02 -0.12 -0.04 7.75 6.56 1a65A1 GLY 402 H -0.18 0.18 0.13 -0.55 8.43 8.02 1a65A1 GLY 402 HA2 -1.17 0.21 0.41 -0.51 4.01 2.95 1a65A1 GLY 402 HA3 -2.24 0.08 0.33 -0.51 4.01 1.67 1a65A1 HIS 403 H -0.22 0.33 -0.48 -0.55 8.41 7.50 1a65A1 HIS 403 HA -0.73 0.07 0.51 -0.75 4.63 3.73 1a65A1 HIS 403 HB2 -0.47 -0.03 -0.23 -0.04 3.26 2.49 1a65A1 HIS 403 HB3 -0.38 0.12 -0.08 -0.04 3.20 2.82 1a65A1 HIS 403 HD2 -0.65 0.15 -0.23 -0.04 6.97 6.19 1a65A1 HIS 403 HE1 -0.03 -0.30 0.16 -0.04 7.75 7.53 1a65A1 ALA 404 H -0.35 0.12 0.18 -0.55 8.40 7.80 1a65A1 ALA 404 HA -0.11 0.22 0.83 -0.75 4.34 4.52 1a65A1 ALA 404 HB3 0.06 -0.00 0.01 -0.04 1.41 1.43 1a65A1 PHE 405 H -0.85 0.65 0.37 -0.55 8.34 7.96 1a65A1 PHE 405 HA 0.08 0.22 1.02 -0.75 4.62 5.18 1a65A1 PHE 405 HB2 0.12 -0.03 -0.01 -0.04 3.15 3.19 1a65A1 PHE 405 HB3 0.07 -0.02 -0.17 -0.04 3.06 2.90 1a65A1 PHE 405 HD2 0.02 0.03 -0.38 -0.04 7.28 6.90 1a65A1 PHE 405 HE2 0.13 -0.01 -0.20 -0.04 7.38 7.26 1a65A1 PHE 405 HZ 0.18 -0.05 -0.47 -0.04 7.32 6.95 1a65A1 SER 406 H 0.22 0.53 0.39 -0.55 8.46 9.06 1a65A1 SER 406 HA 0.10 0.27 0.77 -0.75 4.49 4.87 1a65A1 SER 406 HB2 0.12 -0.14 0.15 -0.04 3.95 4.03 1a65A1 SER 406 HB3 0.08 0.07 -0.13 -0.04 3.93 3.91 1a65A1 VAL 407 H 0.11 0.72 0.17 -0.55 8.24 8.69 1a65A1 VAL 407 HA 0.15 0.15 0.70 -0.75 4.13 4.39 1a65A1 VAL 407 HB 0.08 0.01 0.12 -0.04 2.12 2.29 1a65A1 VAL 407 HG13 0.06 -0.04 -0.25 -0.04 0.97 0.69 1a65A1 VAL 407 HG23 0.28 0.02 -0.16 -0.04 0.95 1.05 1a65A1 VAL 408 H 0.03 0.34 0.17 -0.55 8.24 8.22 1a65A1 VAL 408 HA -0.15 0.24 0.47 -0.75 4.13 3.95 1a65A1 VAL 408 HB -0.65 -0.13 -0.05 -0.04 2.12 1.25 1a65A1 VAL 408 HG13 -0.00 0.05 -0.07 -0.04 0.97 0.90 1a65A1 VAL 408 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 1a65A1 ARG 409 H -0.04 0.38 -0.11 -0.55 8.46 8.13 1a65A1 ARG 409 HA -0.22 0.22 0.88 -0.75 4.34 4.47 1a65A1 ARG 409 HB2 -0.80 0.03 -0.12 -0.04 1.90 0.98 1a65A1 ARG 409 HB3 -0.22 -0.09 0.11 -0.04 1.80 1.56 1a65A1 ARG 409 HG2 -0.19 -0.09 -0.32 -0.04 1.67 1.03 1a65A1 ARG 409 HG3 -0.30 0.06 -0.05 -0.04 1.67 1.33 1a65A1 ARG 409 HD2 -0.99 -0.05 -0.24 -0.04 3.22 1.91 1a65A1 ARG 409 HD3 -0.39 0.04 -0.04 -0.04 3.22 2.79 1a65A1 SER 410 H -0.09 0.17 0.08 -0.55 8.46 8.06 1a65A1 SER 410 HA -0.01 0.13 0.63 -0.75 4.49 4.49 1a65A1 SER 410 HB2 -0.04 0.01 0.04 -0.04 3.95 3.92 1a65A1 SER 410 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95 1a65A1 ALA 411 H -0.01 0.15 0.14 -0.55 8.40 8.14 1a65A1 ALA 411 HA -0.02 0.05 0.52 -0.75 4.34 4.13 1a65A1 ALA 411 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.37 1a65A1 GLY 412 H -0.01 0.14 0.18 -0.55 8.43 8.18 1a65A1 GLY 412 HA2 -0.00 0.01 0.30 -0.51 4.01 3.82 1a65A1 GLY 412 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 1a65A1 SER 413 H -0.04 0.41 -0.27 -0.55 8.46 8.00 1a65A1 SER 413 HA -0.03 0.16 0.93 -0.75 4.49 4.80 1a65A1 SER 413 HB2 -0.04 -0.01 -0.12 -0.04 3.95 3.73 1a65A1 SER 413 HB3 -0.08 0.09 0.02 -0.04 3.93 3.92 1a65A1 SER 414 H -0.04 0.15 0.10 -0.55 8.46 8.12 1a65A1 SER 414 HA -0.10 0.24 0.86 -0.75 4.49 4.74 1a65A1 SER 414 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 1a65A1 SER 414 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 1a65A1 THR 415 H -0.11 0.05 -0.12 -0.55 8.28 7.55 1a65A1 THR 415 HA 0.03 0.17 0.91 -0.75 4.39 4.75 1a65A1 THR 415 HB 0.03 0.03 0.05 -0.04 4.32 4.38 1a65A1 THR 415 HG23 -0.02 -0.04 0.01 -0.04 1.22 1.13 1a65A1 TYR 416 H 0.19 0.13 0.19 -0.55 8.29 8.26 1a65A1 TYR 416 HA -0.15 0.46 1.01 -0.75 4.56 5.13 1a65A1 TYR 416 HB2 0.06 -0.06 0.07 -0.04 3.06 3.09 1a65A1 TYR 416 HB3 -0.49 0.01 -0.10 -0.04 2.98 2.35 1a65A1 TYR 416 HD2 -0.05 -0.02 -0.11 -0.04 7.15 6.93 1a65A1 TYR 416 HE2 0.02 0.00 -0.08 -0.04 6.85 6.76 1a65A1 ASN 417 H -0.22 0.76 0.33 -0.55 8.53 8.86 1a65A1 ASN 417 HA -0.00 0.09 1.00 -0.75 4.76 5.10 1a65A1 ASN 417 HB2 0.02 0.03 -0.05 -0.04 2.88 2.84 1a65A1 ASN 417 HB3 -0.02 0.12 0.15 -0.04 2.79 2.99 1a65A1 ASN 417 HD21 0.20 0.03 -0.28 -0.04 7.03 6.94 1a65A1 ASN 417 HD22 0.17 0.14 -0.09 -0.04 7.74 7.92 1a65A1 PHE 418 H 0.18 0.17 0.08 -0.55 8.34 8.21 1a65A1 PHE 418 HA 0.06 0.25 0.88 -0.75 4.62 5.05 1a65A1 PHE 418 HB2 0.03 -0.00 -0.01 -0.04 3.15 3.13 1a65A1 PHE 418 HB3 0.02 0.11 0.03 -0.04 3.06 3.19 1a65A1 PHE 418 HD2 0.04 0.06 -0.14 -0.04 7.28 7.20 1a65A1 PHE 418 HE2 -0.02 0.01 -0.22 -0.04 7.38 7.11 1a65A1 PHE 418 HZ -0.14 -0.07 -0.31 -0.04 7.32 6.76 1a65A1 VAL 419 H 0.11 0.00 -0.01 -0.55 8.24 7.79 1a65A1 VAL 419 HA 0.09 0.15 0.54 -0.75 4.13 4.16 1a65A1 VAL 419 HB 0.05 -0.05 0.12 -0.04 2.12 2.20 1a65A1 VAL 419 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1a65A1 VAL 419 HG23 0.07 -0.01 0.01 -0.04 0.95 0.98 1a65A1 ASN 420 H 0.07 -0.08 -0.19 -0.55 8.53 7.78 1a65A1 ASN 420 HA 0.07 0.27 0.70 -0.75 4.76 5.04 1a65A1 ASN 420 HB2 -0.01 -0.16 -0.10 -0.04 2.88 2.57 1a65A1 ASN 420 HB3 0.13 0.05 -0.12 -0.04 2.79 2.81 1a65A1 ASN 420 HD21 -0.15 0.02 -0.04 -0.04 7.03 6.82 1a65A1 ASN 420 HD22 -0.48 -0.04 -0.04 -0.04 7.74 7.14 1a65A1 PRO 421 HA 0.08 0.09 0.58 -0.51 4.44 4.68 1a65A1 PRO 421 HB2 0.03 0.01 -0.24 -0.04 2.28 2.04 1a65A1 PRO 421 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1a65A1 PRO 421 HG2 0.06 0.05 -0.09 -0.04 2.03 2.01 1a65A1 PRO 421 HG3 0.02 0.05 0.01 -0.04 2.03 2.06 1a65A1 PRO 421 HD2 0.08 0.39 -0.30 -0.04 3.68 3.81 1a65A1 PRO 421 HD3 0.06 -0.26 -0.42 -0.04 3.65 2.99 1a65A1 VAL 422 H 0.01 0.21 0.17 -0.55 8.24 8.07 1a65A1 VAL 422 HA 0.04 -0.03 0.23 -0.75 4.13 3.62 1a65A1 VAL 422 HB -0.01 0.12 -0.02 -0.04 2.12 2.17 1a65A1 VAL 422 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1a65A1 VAL 422 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1a65A1 LYS 423 H 0.02 0.17 0.15 -0.55 8.42 8.21 1a65A1 LYS 423 HA -0.00 0.29 0.98 -0.75 4.32 4.84 1a65A1 LYS 423 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 1a65A1 LYS 423 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.70 1a65A1 LYS 423 HG2 0.04 -0.02 -0.22 -0.04 1.46 1.22 1a65A1 LYS 423 HG3 0.04 0.10 -0.16 -0.04 1.46 1.40 1a65A1 LYS 423 HD2 0.02 -0.06 -0.10 -0.04 1.69 1.51 1a65A1 LYS 423 HD3 0.04 0.00 -0.10 -0.04 1.68 1.58 1a65A1 LYS 423 HE2 0.04 -0.12 -0.01 -0.04 2.99 2.86 1a65A1 LYS 423 HE3 0.03 -0.09 -0.00 -0.04 2.99 2.89 1a65A1 ARG 424 H -0.36 0.55 0.33 -0.55 8.46 8.43 1a65A1 ARG 424 HA -0.11 0.30 0.53 -0.75 4.34 4.30 1a65A1 ARG 424 HB2 -0.08 -0.24 0.23 -0.04 1.90 1.77 1a65A1 ARG 424 HB3 -0.07 0.13 -0.02 -0.04 1.80 1.80 1a65A1 ARG 424 HG2 0.00 0.01 -0.23 -0.04 1.67 1.41 1a65A1 ARG 424 HG3 0.01 -0.03 -0.25 -0.04 1.67 1.35 1a65A1 ARG 424 HD2 0.05 -0.02 -0.07 -0.04 3.22 3.14 1a65A1 ARG 424 HD3 0.12 -0.06 -0.02 -0.04 3.22 3.22 1a65A1 ASP 425 H -0.06 0.04 0.23 -0.55 8.40 8.07 1a65A1 ASP 425 HA -0.38 0.19 0.87 -0.75 4.63 4.55 1a65A1 ASP 425 HB2 0.17 0.12 0.25 -0.04 2.71 3.21 1a65A1 ASP 425 HB3 0.06 0.07 -0.02 -0.04 2.70 2.77 1a65A1 VAL 426 H 0.12 0.02 0.14 -0.55 8.24 7.97 1a65A1 VAL 426 HA 0.40 0.37 0.95 -0.75 4.13 5.09 1a65A1 VAL 426 HB 0.13 -0.14 -0.03 -0.04 2.12 2.05 1a65A1 VAL 426 HG13 0.14 0.06 -0.39 -0.04 0.97 0.74 1a65A1 VAL 426 HG23 0.30 0.02 -0.28 -0.04 0.95 0.95 1a65A1 VAL 427 H 0.32 0.71 0.17 -0.55 8.24 8.89 1a65A1 VAL 427 HA 0.13 0.11 0.99 -0.75 4.13 4.61 1a65A1 VAL 427 HB 0.45 0.00 -0.26 -0.04 2.12 2.26 1a65A1 VAL 427 HG13 0.17 0.02 -0.14 -0.04 0.97 0.98 1a65A1 VAL 427 HG23 0.11 0.05 -0.09 -0.04 0.95 0.98 1a65A1 SER 428 H -0.10 0.13 0.15 -0.55 8.46 8.09 1a65A1 SER 428 HA -0.25 0.15 0.58 -0.75 4.49 4.23 1a65A1 SER 428 HB2 -1.53 0.05 0.03 -0.04 3.95 2.45 1a65A1 SER 428 HB3 -0.42 -0.01 0.13 -0.04 3.93 3.59 1a65A1 LEU 429 H -0.03 0.54 0.28 -0.55 8.37 8.62 1a65A1 LEU 429 HA -0.02 0.13 0.61 -0.75 4.35 4.31 1a65A1 LEU 429 HB2 0.05 -0.10 0.12 -0.04 1.64 1.67 1a65A1 LEU 429 HB3 -0.03 0.09 0.09 -0.04 1.64 1.76 1a65A1 LEU 429 HG 0.06 0.16 0.10 -0.04 1.64 1.92 1a65A1 LEU 429 HD13 -0.36 0.02 -0.08 -0.04 0.93 0.46 1a65A1 LEU 429 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 1a65A1 GLY 430 H -0.08 -0.01 -0.16 -0.55 8.43 7.63 1a65A1 GLY 430 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 1a65A1 GLY 430 HA3 -0.01 0.05 0.58 -0.51 4.01 4.12 1a65A1 VAL 431 H 0.01 0.16 0.19 -0.55 8.24 8.05 1a65A1 VAL 431 HA 0.03 0.17 0.76 -0.75 4.13 4.34 1a65A1 VAL 431 HB 0.02 -0.06 0.11 -0.04 2.12 2.15 1a65A1 VAL 431 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1a65A1 VAL 431 HG23 0.01 0.07 -0.13 -0.04 0.95 0.87 1a65A1 THR 432 H 0.02 0.12 0.07 -0.55 8.28 7.95 1a65A1 THR 432 HA 0.02 0.15 0.22 -0.75 4.39 4.03 1a65A1 THR 432 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 1a65A1 THR 432 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 1a65A1 GLY 433 H 0.01 0.25 0.16 -0.55 8.43 8.30 1a65A1 GLY 433 HA2 0.01 -0.01 0.35 -0.51 4.01 3.86 1a65A1 GLY 433 HA3 0.01 0.13 0.69 -0.51 4.01 4.32 1a65A1 ASP 434 H 0.01 0.60 -0.08 -0.55 8.40 8.38 1a65A1 ASP 434 HA -0.01 0.07 0.51 -0.75 4.63 4.44 1a65A1 ASP 434 HB2 -0.00 0.16 0.24 -0.04 2.71 3.06 1a65A1 ASP 434 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 1a65A1 GLU 435 H -0.04 0.21 -0.02 -0.55 8.60 8.21 1a65A1 GLU 435 HA -0.01 0.10 0.68 -0.75 4.29 4.31 1a65A1 GLU 435 HB2 0.01 0.06 -0.26 -0.04 2.09 1.87 1a65A1 GLU 435 HB3 -0.00 0.02 0.09 -0.04 1.99 2.05 1a65A1 GLU 435 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 1a65A1 GLU 435 HG3 0.02 0.00 -0.04 -0.04 2.34 2.29 1a65A1 VAL 436 H -0.02 0.17 -0.12 -0.55 8.24 7.72 1a65A1 VAL 436 HA -0.04 0.25 0.39 -0.75 4.13 3.98 1a65A1 VAL 436 HB -0.02 0.03 0.10 -0.04 2.12 2.19 1a65A1 VAL 436 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 1a65A1 VAL 436 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 1a65A1 THR 437 H -0.02 0.44 0.34 -0.55 8.28 8.49 1a65A1 THR 437 HA 0.02 0.31 0.97 -0.75 4.39 4.94 1a65A1 THR 437 HB 0.10 -0.11 0.11 -0.04 4.32 4.37 1a65A1 THR 437 HG23 0.13 -0.01 -0.12 -0.04 1.22 1.18 1a65A1 ILE 438 H -0.00 0.58 0.33 -0.55 8.25 8.60 1a65A1 ILE 438 HA 0.09 0.27 1.12 -0.75 4.18 4.91 1a65A1 ILE 438 HB -0.06 0.04 -0.06 -0.04 1.89 1.77 1a65A1 ILE 438 HG12 -0.12 0.07 -0.01 -0.04 1.49 1.39 1a65A1 ILE 438 HG13 -0.08 -0.06 -0.21 -0.04 1.21 0.83 1a65A1 ILE 438 HG23 -0.12 -0.02 -0.33 -0.04 0.93 0.42 1a65A1 ILE 438 HD13 -0.65 -0.00 -0.21 -0.04 0.88 -0.03 1a65A1 ARG 439 H 0.18 0.55 0.40 -0.55 8.46 9.04 1a65A1 ARG 439 HA -0.03 0.36 1.15 -0.75 4.34 5.07 1a65A1 ARG 439 HB2 0.10 -0.04 0.11 -0.04 1.90 2.03 1a65A1 ARG 439 HB3 0.02 0.01 0.04 -0.04 1.80 1.82 1a65A1 ARG 439 HG2 0.00 0.05 0.08 -0.04 1.67 1.77 1a65A1 ARG 439 HG3 0.11 -0.10 -0.23 -0.04 1.67 1.41 1a65A1 ARG 439 HD2 0.17 0.10 -0.12 -0.04 3.22 3.34 1a65A1 ARG 439 HD3 0.02 -0.03 -0.15 -0.04 3.22 3.02 1a65A1 PHE 440 H -0.36 0.50 0.40 -0.55 8.34 8.33 1a65A1 PHE 440 HA -0.03 0.14 0.66 -0.75 4.62 4.64 1a65A1 PHE 440 HB2 -0.15 0.05 0.21 -0.04 3.15 3.23 1a65A1 PHE 440 HB3 0.00 0.10 0.02 -0.04 3.06 3.14 1a65A1 PHE 440 HD2 -0.43 0.06 -0.36 -0.04 7.28 6.50 1a65A1 PHE 440 HE2 -0.50 -0.03 -0.22 -0.04 7.38 6.60 1a65A1 PHE 440 HZ -0.78 -0.02 -0.18 -0.04 7.32 6.30 1a65A1 VAL 441 H 0.12 0.26 0.23 -0.55 8.24 8.31 1a65A1 VAL 441 HA -0.12 0.27 1.00 -0.75 4.13 4.53 1a65A1 VAL 441 HB 0.03 0.03 0.11 -0.04 2.12 2.24 1a65A1 VAL 441 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1a65A1 VAL 441 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.77 1a65A1 THR 442 H -0.06 0.49 0.22 -0.55 8.28 8.39 1a65A1 THR 442 HA 0.20 0.21 0.63 -0.75 4.39 4.68 1a65A1 THR 442 HB 0.10 0.01 0.10 -0.04 4.32 4.48 1a65A1 THR 442 HG23 -0.08 0.03 -0.07 -0.04 1.22 1.06 1a65A1 ASP 443 H 0.22 0.52 0.06 -0.55 8.40 8.65 1a65A1 ASP 443 HA 0.07 0.07 0.68 -0.75 4.63 4.70 1a65A1 ASP 443 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1a65A1 ASP 443 HB3 0.04 -0.08 -0.10 -0.04 2.70 2.52 1a65A1 ASN 444 H 0.20 0.10 -0.39 -0.55 8.53 7.90 1a65A1 ASN 444 HA 0.12 0.13 0.77 -0.75 4.76 5.03 1a65A1 ASN 444 HB2 -0.22 -0.01 -0.30 -0.04 2.88 2.31 1a65A1 ASN 444 HB3 -0.31 0.02 0.07 -0.04 2.79 2.52 1a65A1 ASN 444 HD21 -0.33 0.29 -0.12 -0.04 7.03 6.82 1a65A1 ASN 444 HD22 -0.88 0.39 0.15 -0.04 7.74 7.35 1a65A1 PRO 445 HA 0.18 0.12 0.35 -0.51 4.44 4.58 1a65A1 PRO 445 HB2 0.08 0.02 -0.01 -0.04 2.28 2.32 1a65A1 PRO 445 HB3 0.08 0.00 -0.15 -0.04 2.02 1.91 1a65A1 PRO 445 HG2 0.08 0.05 0.03 -0.04 2.03 2.15 1a65A1 PRO 445 HG3 0.09 -0.05 -0.02 -0.04 2.03 2.02 1a65A1 PRO 445 HD2 0.13 0.10 0.15 -0.04 3.68 4.02 1a65A1 PRO 445 HD3 0.12 0.11 -0.26 -0.04 3.65 3.58 1a65A1 GLY 446 H 0.10 0.61 0.27 -0.55 8.43 8.87 1a65A1 GLY 446 HA2 -0.19 -0.05 0.22 -0.51 4.01 3.48 1a65A1 GLY 446 HA3 -0.43 0.15 0.77 -0.51 4.01 3.99 1a65A1 PRO 447 HA -0.13 0.33 0.90 -0.51 4.44 5.03 1a65A1 PRO 447 HB2 -0.18 -0.00 -0.09 -0.04 2.28 1.98 1a65A1 PRO 447 HB3 -0.11 -0.02 -0.03 -0.04 2.02 1.83 1a65A1 PRO 447 HG2 -0.28 0.04 0.04 -0.04 2.03 1.78 1a65A1 PRO 447 HG3 -0.14 -0.00 -0.10 -0.04 2.03 1.74 1a65A1 PRO 447 HD2 -0.53 0.12 0.21 -0.04 3.68 3.43 1a65A1 PRO 447 HD3 -0.23 0.11 0.11 -0.04 3.65 3.59 1a65A1 TRP 448 H 0.18 0.58 0.28 -0.55 7.97 8.46 1a65A1 TRP 448 HA 0.03 0.12 0.93 -0.75 4.62 4.95 1a65A1 TRP 448 HB2 0.24 -0.06 0.01 -0.04 3.23 3.38 1a65A1 TRP 448 HB3 0.19 0.14 -0.14 -0.04 3.23 3.38 1a65A1 TRP 448 HD1 0.20 -0.08 -0.09 -0.04 7.22 7.20 1a65A1 TRP 448 HE1 0.07 0.51 -0.13 -0.04 10.20 10.61 1a65A1 TRP 448 HE3 0.13 -0.12 -0.13 -0.04 7.59 7.42 1a65A1 TRP 448 HZ2 -0.02 -0.03 -0.20 -0.04 7.44 7.14 1a65A1 TRP 448 HZ3 0.05 -0.08 -0.02 -0.04 7.13 7.04 1a65A1 TRP 448 HH2 -0.03 0.10 -0.03 -0.04 7.19 7.20 1a65A1 PHE 449 H 0.05 0.09 0.11 -0.55 8.34 8.05 1a65A1 PHE 449 HA -0.04 0.16 0.57 -0.75 4.62 4.55 1a65A1 PHE 449 HB2 -0.69 -0.08 0.12 -0.04 3.15 2.46 1a65A1 PHE 449 HB3 -0.33 0.02 -0.04 -0.04 3.06 2.67 1a65A1 PHE 449 HD2 -0.39 0.09 -0.01 -0.04 7.28 6.93 1a65A1 PHE 449 HE2 -0.67 0.02 -0.15 -0.04 7.38 6.54 1a65A1 PHE 449 HZ -0.59 0.01 -0.15 -0.04 7.32 6.55 1a65A1 PHE 450 H 0.30 0.63 0.33 -0.55 8.34 9.05 1a65A1 PHE 450 HA 0.04 0.32 0.92 -0.75 4.62 5.15 1a65A1 PHE 450 HB2 0.21 0.02 -0.08 -0.04 3.15 3.26 1a65A1 PHE 450 HB3 -0.13 -0.06 0.09 -0.04 3.06 2.92 1a65A1 PHE 450 HD2 -0.01 0.04 -0.19 -0.04 7.28 7.08 1a65A1 PHE 450 HE2 -0.02 -0.02 -0.29 -0.04 7.38 7.01 1a65A1 PHE 450 HZ -0.07 -0.02 -0.24 -0.04 7.32 6.95 1a65A1 HIS 451 H -0.57 0.56 0.26 -0.55 8.41 8.11 1a65A1 HIS 451 HA -0.77 0.11 0.84 -0.75 4.63 4.05 1a65A1 HIS 451 HB2 -0.62 0.20 0.17 -0.04 3.26 2.97 1a65A1 HIS 451 HB3 -0.81 -0.06 -0.19 -0.04 3.20 2.10 1a65A1 HIS 451 HD2 -0.64 -0.13 -0.26 -0.04 6.97 5.89 1a65A1 HIS 451 HE1 -0.40 0.00 -0.16 -0.04 7.75 7.15 1a65A1 CYS 452 H -0.91 0.49 0.22 -0.55 8.50 7.76 1a65A1 CYS 452 HA -0.90 0.07 0.49 -0.75 4.58 3.49 1a65A1 CYS 452 HB2 -0.54 -0.00 0.04 -0.04 2.97 2.43 1a65A1 CYS 452 HB3 -0.28 0.02 0.05 -0.04 2.97 2.72 1a65A1 HIS 453 H -0.04 0.73 0.33 -0.55 8.41 8.88 1a65A1 HIS 453 HA 0.01 0.17 0.44 -0.75 4.63 4.50 1a65A1 HIS 453 HB2 -0.07 0.04 -0.01 -0.04 3.26 3.19 1a65A1 HIS 453 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.12 1a65A1 HIS 453 HD2 -0.82 -0.01 -0.13 -0.04 6.97 5.96 1a65A1 HIS 453 HE1 -0.55 0.00 -0.09 -0.04 7.75 7.07 1a65A1 ILE 454 H -0.06 0.04 -0.20 -0.55 8.25 7.47 1a65A1 ILE 454 HA -0.10 0.23 0.62 -0.75 4.18 4.18 1a65A1 ILE 454 HB -0.48 -0.05 0.15 -0.04 1.89 1.47 1a65A1 ILE 454 HG12 -0.13 0.04 0.13 -0.04 1.49 1.48 1a65A1 ILE 454 HG13 -0.07 -0.05 0.04 -0.04 1.21 1.09 1a65A1 ILE 454 HG23 -0.54 -0.05 0.01 -0.04 0.93 0.31 1a65A1 ILE 454 HD13 -0.12 0.01 0.06 -0.04 0.88 0.79 1a65A1 GLU 455 H -0.25 0.49 0.28 -0.55 8.60 8.58 1a65A1 GLU 455 HA -0.23 0.09 0.28 -0.75 4.29 3.68 1a65A1 GLU 455 HB2 -0.45 0.10 0.20 -0.04 2.09 1.89 1a65A1 GLU 455 HB3 -0.85 -0.05 0.06 -0.04 1.99 1.11 1a65A1 GLU 455 HG2 -0.34 -0.02 -0.04 -0.04 2.34 1.91 1a65A1 GLU 455 HG3 -0.28 -0.12 -0.07 -0.04 2.34 1.83 1a65A1 PHE 456 H -0.56 0.16 -0.20 -0.55 8.34 7.19 1a65A1 PHE 456 HA -0.02 0.09 0.36 -0.75 4.62 4.30 1a65A1 PHE 456 HB2 -0.01 0.01 -0.00 -0.04 3.15 3.10 1a65A1 PHE 456 HB3 0.04 0.04 0.06 -0.04 3.06 3.17 1a65A1 PHE 456 HD2 -0.10 0.04 -0.02 -0.04 7.28 7.16 1a65A1 PHE 456 HE2 -0.18 0.02 -0.07 -0.04 7.38 7.10 1a65A1 PHE 456 HZ -0.47 0.00 -0.03 -0.04 7.32 6.79 1a65A1 HIS 457 H -0.07 0.45 -0.41 -0.55 8.41 7.83 1a65A1 HIS 457 HA 0.24 0.15 0.66 -0.75 4.63 4.93 1a65A1 HIS 457 HB2 -0.15 0.09 0.04 -0.04 3.26 3.20 1a65A1 HIS 457 HB3 -0.52 -0.04 -0.01 -0.04 3.20 2.59 1a65A1 HIS 457 HD2 0.28 -0.01 -0.37 -0.04 6.97 6.83 1a65A1 HIS 457 HE1 -0.16 0.42 0.01 -0.04 7.75 7.98 1a65A1 LEU 458 H -0.06 0.47 -0.01 -0.55 8.37 8.23 1a65A1 LEU 458 HA -0.13 0.05 0.36 -0.75 4.35 3.87 1a65A1 LEU 458 HB2 -0.17 0.16 0.04 -0.04 1.64 1.63 1a65A1 LEU 458 HB3 -0.17 -0.00 0.05 -0.04 1.64 1.48 1a65A1 LEU 458 HG -0.61 0.09 -0.06 -0.04 1.64 1.02 1a65A1 LEU 458 HD13 -0.38 -0.01 -0.09 -0.04 0.93 0.41 1a65A1 LEU 458 HD23 -0.47 -0.02 -0.18 -0.04 0.89 0.18 1a65A1 MET 459 H -0.03 0.52 -0.12 -0.55 8.47 8.29 1a65A1 MET 459 HA 0.03 0.04 0.35 -0.75 4.52 4.18 1a65A1 MET 459 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.17 1a65A1 MET 459 HB3 -0.05 -0.03 0.05 -0.04 2.03 1.96 1a65A1 MET 459 HG2 0.09 0.08 0.01 -0.04 2.63 2.77 1a65A1 MET 459 HG3 0.09 0.04 -0.16 -0.04 2.56 2.49 1a65A1 MET 459 HE3 0.29 0.01 -0.01 -0.04 2.10 2.35 1a65A1 ASN 460 H 0.19 0.20 -0.65 -0.55 8.53 7.73 1a65A1 ASN 460 HA 0.12 0.20 0.87 -0.75 4.76 5.19 1a65A1 ASN 460 HB2 0.39 0.06 0.20 -0.04 2.88 3.49 1a65A1 ASN 460 HB3 0.21 -0.12 0.31 -0.04 2.79 3.15 1a65A1 ASN 460 HD21 0.06 -0.06 0.02 -0.04 7.03 7.01 1a65A1 ASN 460 HD22 0.06 0.05 0.14 -0.04 7.74 7.95 1a65A1 GLY 461 H 0.15 0.46 -0.29 -0.55 8.43 8.20 1a65A1 GLY 461 HA2 0.20 0.18 0.45 -0.51 4.01 4.33 1a65A1 GLY 461 HA3 0.16 0.19 0.84 -0.51 4.01 4.69 1a65A1 LEU 462 H 0.08 0.47 -0.02 -0.55 8.37 8.35 1a65A1 LEU 462 HA 0.05 0.12 0.45 -0.75 4.35 4.21 1a65A1 LEU 462 HB2 -0.23 0.04 -0.02 -0.04 1.64 1.39 1a65A1 LEU 462 HB3 -0.22 -0.07 0.01 -0.04 1.64 1.33 1a65A1 LEU 462 HG -0.16 -0.10 -0.03 -0.04 1.64 1.31 1a65A1 LEU 462 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1a65A1 LEU 462 HD23 -0.80 -0.01 -0.05 -0.04 0.89 -0.02 1a65A1 ALA 463 H 0.03 0.57 0.21 -0.55 8.40 8.66 1a65A1 ALA 463 HA -0.22 0.11 0.85 -0.75 4.34 4.32 1a65A1 ALA 463 HB3 -0.57 0.00 -0.13 -0.04 1.41 0.67 1a65A1 ILE 464 H -0.05 0.65 0.38 -0.55 8.25 8.68 1a65A1 ILE 464 HA 0.11 0.23 0.59 -0.75 4.18 4.34 1a65A1 ILE 464 HB 0.02 0.03 0.10 -0.04 1.89 1.99 1a65A1 ILE 464 HG12 -0.15 -0.02 -0.09 -0.04 1.49 1.18 1a65A1 ILE 464 HG13 -0.17 -0.03 -0.12 -0.04 1.21 0.85 1a65A1 ILE 464 HG23 0.03 -0.01 0.02 -0.04 0.93 0.93 1a65A1 ILE 464 HD13 -0.89 -0.02 -0.17 -0.04 0.88 -0.24 1a65A1 VAL 465 H 0.07 0.80 0.35 -0.55 8.24 8.91 1a65A1 VAL 465 HA 0.09 0.20 1.02 -0.75 4.13 4.69 1a65A1 VAL 465 HB 0.05 -0.02 0.06 -0.04 2.12 2.16 1a65A1 VAL 465 HG13 -0.00 -0.02 -0.30 -0.04 0.97 0.60 1a65A1 VAL 465 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.73 1a65A1 PHE 466 H 0.25 0.65 0.22 -0.55 8.34 8.91 1a65A1 PHE 466 HA 0.23 0.31 1.04 -0.75 4.62 5.45 1a65A1 PHE 466 HB2 0.28 0.07 0.14 -0.04 3.15 3.60 1a65A1 PHE 466 HB3 0.25 -0.03 -0.12 -0.04 3.06 3.13 1a65A1 PHE 466 HD2 0.20 0.09 -0.14 -0.04 7.28 7.38 1a65A1 PHE 466 HE2 -0.15 -0.01 -0.17 -0.04 7.38 7.01 1a65A1 PHE 466 HZ 0.11 -0.03 -0.19 -0.04 7.32 7.17 1a65A1 ALA 467 H 0.27 0.65 0.13 -0.55 8.40 8.90 1a65A1 ALA 467 HA 0.07 0.11 0.65 -0.75 4.34 4.41 1a65A1 ALA 467 HB3 0.08 -0.02 -0.04 -0.04 1.41 1.38 1a65A1 GLU 468 H 0.17 0.78 0.16 -0.55 8.60 9.17 1a65A1 GLU 468 HA 0.18 0.01 0.76 -0.75 4.29 4.49 1a65A1 GLU 468 HB2 0.44 -0.01 -0.01 -0.04 2.09 2.47 1a65A1 GLU 468 HB3 0.42 0.25 0.21 -0.04 1.99 2.83 1a65A1 GLU 468 HG2 0.25 -0.09 -0.46 -0.04 2.34 2.00 1a65A1 GLU 468 HG3 0.20 -0.02 -0.12 -0.04 2.34 2.36 1a65A1 ASP 469 H 0.10 0.73 0.17 -0.55 8.40 8.86 1a65A1 ASP 469 HA 0.07 -0.05 0.33 -0.75 4.63 4.22 1a65A1 ASP 469 HB2 0.10 0.07 -0.21 -0.04 2.71 2.64 1a65A1 ASP 469 HB3 0.11 0.11 0.05 -0.04 2.70 2.93 1a65A1 MET 470 H 0.06 0.15 -0.06 -0.55 8.47 8.07 1a65A1 MET 470 HA 0.03 0.14 0.13 -0.75 4.52 4.06 1a65A1 MET 470 HB2 0.04 -0.04 0.01 -0.04 2.15 2.12 1a65A1 MET 470 HB3 0.03 0.12 -0.16 -0.04 2.03 1.98 1a65A1 MET 470 HG2 0.03 0.05 -0.19 -0.04 2.63 2.48 1a65A1 MET 470 HG3 0.05 0.02 -0.25 -0.04 2.56 2.34 1a65A1 MET 470 HE3 0.02 0.05 -0.40 -0.04 2.10 1.73 1a65A1 ALA 471 H 0.03 0.02 -0.16 -0.55 8.40 7.76 1a65A1 ALA 471 HA 0.02 0.14 0.37 -0.75 4.34 4.11 1a65A1 ALA 471 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1a65A1 ASN 472 H 0.04 0.26 -0.39 -0.55 8.53 7.89 1a65A1 ASN 472 HA 0.03 0.18 0.87 -0.75 4.76 5.08 1a65A1 ASN 472 HB2 0.05 0.06 0.03 -0.04 2.88 2.98 1a65A1 ASN 472 HB3 0.04 0.01 0.14 -0.04 2.79 2.93 1a65A1 ASN 472 HD21 0.03 0.02 -0.08 -0.04 7.03 6.96 1a65A1 ASN 472 HD22 0.04 -0.06 -0.06 -0.04 7.74 7.61 1a65A1 THR 473 H 0.02 0.42 -0.26 -0.55 8.28 7.91 1a65A1 THR 473 HA 0.02 0.09 0.33 -0.75 4.39 4.08 1a65A1 THR 473 HB 0.00 0.11 0.08 -0.04 4.32 4.46 1a65A1 THR 473 HG23 -0.05 0.00 -0.17 -0.04 1.22 0.96 1a65A1 VAL 474 H 0.01 0.16 -0.13 -0.55 8.24 7.73 1a65A1 VAL 474 HA -0.02 0.15 0.42 -0.75 4.13 3.92 1a65A1 VAL 474 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 1a65A1 VAL 474 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 1a65A1 VAL 474 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 1a65A1 ASP 475 H 0.01 0.03 -0.22 -0.55 8.40 7.67 1a65A1 ASP 475 HA 0.01 0.05 0.40 -0.75 4.63 4.33 1a65A1 ASP 475 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1a65A1 ASP 475 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1a65A1 ALA 476 H 0.03 0.44 -0.17 -0.55 8.40 8.16 1a65A1 ALA 476 HA 0.04 -0.01 0.32 -0.75 4.34 3.94 1a65A1 ALA 476 HB3 0.06 -0.03 0.10 -0.04 1.41 1.50 1a65A1 ASN 477 H 0.02 0.43 -0.22 -0.55 8.53 8.21 1a65A1 ASN 477 HA 0.12 0.28 0.98 -0.75 4.76 5.39 1a65A1 ASN 477 HB2 -0.03 0.11 0.15 -0.04 2.88 3.08 1a65A1 ASN 477 HB3 0.10 -0.17 0.00 -0.04 2.79 2.69 1a65A1 ASN 477 HD21 0.01 0.33 0.01 -0.04 7.03 7.35 1a65A1 ASN 477 HD22 -0.01 0.31 0.08 -0.04 7.74 8.09 1a65A1 ASN 478 H 0.14 0.23 0.05 -0.55 8.53 8.39 1a65A1 ASN 478 HA -0.12 0.24 0.90 -0.75 4.76 5.03 1a65A1 ASN 478 HB2 -0.07 -0.07 0.09 -0.04 2.88 2.78 1a65A1 ASN 478 HB3 -0.04 0.11 0.10 -0.04 2.79 2.92 1a65A1 ASN 478 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 1a65A1 ASN 478 HD22 0.00 0.12 -0.11 -0.04 7.74 7.71 1a65A1 PRO 479 HA -2.20 0.06 0.50 -0.51 4.44 2.29 1a65A1 PRO 479 HB2 -0.37 0.06 -0.04 -0.04 2.28 1.89 1a65A1 PRO 479 HB3 -1.43 -0.01 0.11 -0.04 2.02 0.64 1a65A1 PRO 479 HG2 -0.54 0.02 0.02 -0.04 2.03 1.50 1a65A1 PRO 479 HG3 -1.05 0.00 0.00 -0.04 2.03 0.95 1a65A1 PRO 479 HD2 -0.24 0.13 0.16 -0.04 3.68 3.68 1a65A1 PRO 479 HD3 -0.27 0.22 -0.32 -0.04 3.65 3.24 1a65A1 PRO 480 HA -0.21 0.15 0.53 -0.51 4.44 4.40 1a65A1 PRO 480 HB2 -0.12 -0.17 0.12 -0.04 2.28 2.07 1a65A1 PRO 480 HB3 -0.24 0.12 0.17 -0.04 2.02 2.03 1a65A1 PRO 480 HG2 -0.14 -0.17 0.06 -0.04 2.03 1.74 1a65A1 PRO 480 HG3 -0.52 0.17 0.12 -0.04 2.03 1.76 1a65A1 PRO 480 HD2 -1.53 0.08 0.26 -0.04 3.68 2.45 1a65A1 PRO 480 HD3 -2.21 0.24 0.26 -0.04 3.65 1.90 1a65A1 VAL 481 H -0.05 0.16 0.19 -0.55 8.24 7.99 1a65A1 VAL 481 HA 0.02 0.16 0.40 -0.75 4.13 3.96 1a65A1 VAL 481 HB -0.01 0.05 0.16 -0.04 2.12 2.27 1a65A1 VAL 481 HG13 0.00 -0.00 0.00 -0.04 0.97 0.93 1a65A1 VAL 481 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1a65A1 GLU 482 H 0.03 0.07 -0.12 -0.55 8.60 8.03 1a65A1 GLU 482 HA 0.07 0.07 0.38 -0.75 4.29 4.05 1a65A1 GLU 482 HB2 0.16 0.00 0.05 -0.04 2.09 2.26 1a65A1 GLU 482 HB3 0.27 0.07 0.05 -0.04 1.99 2.34 1a65A1 GLU 482 HG2 0.07 0.05 0.04 -0.04 2.34 2.46 1a65A1 GLU 482 HG3 0.06 0.02 0.04 -0.04 2.34 2.42 1a65A1 TRP 483 H 0.25 0.28 -0.47 -0.55 7.97 7.48 1a65A1 TRP 483 HA -0.08 0.07 0.40 -0.75 4.62 4.25 1a65A1 TRP 483 HB2 0.02 -0.02 0.11 -0.04 3.23 3.30 1a65A1 TRP 483 HB3 -0.17 0.17 0.07 -0.04 3.23 3.26 1a65A1 TRP 483 HD1 0.11 0.04 0.11 -0.04 7.22 7.44 1a65A1 TRP 483 HE1 0.08 0.54 0.40 -0.04 10.20 11.17 1a65A1 TRP 483 HE3 -0.09 0.02 -0.11 -0.04 7.59 7.37 1a65A1 TRP 483 HZ2 -0.00 -0.04 -0.17 -0.04 7.44 7.19 1a65A1 TRP 483 HZ3 -0.04 0.03 -0.06 -0.04 7.13 7.01 1a65A1 TRP 483 HH2 -0.02 -0.04 -0.34 -0.04 7.19 6.75 1a65A1 ALA 484 H 0.15 0.30 -0.13 -0.55 8.40 8.17 1a65A1 ALA 484 HA -0.74 0.06 0.52 -0.75 4.34 3.42 1a65A1 ALA 484 HB3 0.01 0.03 0.10 -0.04 1.41 1.52 1a65A1 GLN 485 H -0.08 0.31 -0.27 -0.55 8.47 7.88 1a65A1 GLN 485 HA -0.11 -0.01 0.34 -0.75 4.36 3.82 1a65A1 GLN 485 HB2 -0.03 0.16 0.12 -0.04 2.15 2.36 1a65A1 GLN 485 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 1a65A1 GLN 485 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.30 1a65A1 GLN 485 HG3 -0.02 0.22 0.08 -0.04 2.39 2.62 1a65A1 GLN 485 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 1a65A1 GLN 485 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1a65A1 LEU 486 H -0.29 0.40 -0.37 -0.55 8.37 7.56 1a65A1 LEU 486 HA -0.21 0.01 0.41 -0.75 4.35 3.81 1a65A1 LEU 486 HB2 -0.52 0.24 0.21 -0.04 1.64 1.53 1a65A1 LEU 486 HB3 -0.38 0.04 -0.06 -0.04 1.64 1.19 1a65A1 LEU 486 HG -0.39 0.09 -0.07 -0.04 1.64 1.23 1a65A1 LEU 486 HD13 -0.26 0.00 0.03 -0.04 0.93 0.66 1a65A1 LEU 486 HD23 -0.93 -0.01 0.10 -0.04 0.89 0.01 1a65A1 CYS 487 H -0.34 0.28 -0.15 -0.55 8.50 7.75 1a65A1 CYS 487 HA -0.11 0.05 0.38 -0.75 4.58 4.14 1a65A1 CYS 487 HB2 -0.24 0.13 0.15 -0.04 2.97 2.97 1a65A1 CYS 487 HB3 -0.14 0.02 0.06 -0.04 2.97 2.87 1a65A1 GLU 488 H -0.14 0.19 -0.26 -0.55 8.60 7.84 1a65A1 GLU 488 HA -0.07 0.05 0.36 -0.75 4.29 3.87 1a65A1 GLU 488 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.04 1a65A1 GLU 488 HB3 -0.08 -0.01 0.10 -0.04 1.99 1.96 1a65A1 GLU 488 HG2 -0.07 -0.04 0.13 -0.04 2.34 2.32 1a65A1 GLU 488 HG3 -0.07 0.08 0.03 -0.04 2.34 2.34 1a65A1 ILE 489 H -0.11 0.57 0.00 -0.55 8.25 8.17 1a65A1 ILE 489 HA -0.09 -0.01 0.26 -0.75 4.18 3.58 1a65A1 ILE 489 HB -0.20 0.12 0.14 -0.04 1.89 1.91 1a65A1 ILE 489 HG12 -0.13 -0.06 0.03 -0.04 1.49 1.29 1a65A1 ILE 489 HG13 -0.12 0.15 0.13 -0.04 1.21 1.32 1a65A1 ILE 489 HG23 -0.50 -0.01 -0.11 -0.04 0.93 0.26 1a65A1 ILE 489 HD13 -0.22 -0.03 -0.02 -0.04 0.88 0.57 1a65A1 TYR 490 H 0.01 0.58 -0.17 -0.55 8.29 8.15 1a65A1 TYR 490 HA -0.11 0.00 0.39 -0.75 4.56 4.10 1a65A1 TYR 490 HB2 -0.15 0.13 0.05 -0.04 3.06 3.06 1a65A1 TYR 490 HB3 -0.13 0.03 0.11 -0.04 2.98 2.95 1a65A1 TYR 490 HD2 -0.09 0.01 -0.08 -0.04 7.15 6.94 1a65A1 TYR 490 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 1a65A1 ASP 491 H -0.00 0.60 -0.03 -0.55 8.40 8.41 1a65A1 ASP 491 HA -0.17 0.03 0.48 -0.75 4.63 4.22 1a65A1 ASP 491 HB2 -0.05 0.08 0.15 -0.04 2.71 2.85 1a65A1 ASP 491 HB3 -0.06 -0.08 0.08 -0.04 2.70 2.61 1a65A1 ASP 492 H -0.08 0.34 -0.40 -0.55 8.40 7.72 1a65A1 ASP 492 HA -0.06 0.04 0.59 -0.75 4.63 4.44 1a65A1 ASP 492 HB2 -0.05 0.18 0.05 -0.04 2.71 2.85 1a65A1 ASP 492 HB3 -0.04 -0.08 -0.01 -0.04 2.70 2.53 1a65A1 LEU 493 H -0.14 0.33 -0.36 -0.55 8.37 7.65 1a65A1 LEU 493 HA -0.04 0.02 0.56 -0.75 4.35 4.13 1a65A1 LEU 493 HB2 -0.22 0.27 0.13 -0.04 1.64 1.78 1a65A1 LEU 493 HB3 -0.11 -0.05 -0.17 -0.04 1.64 1.27 1a65A1 LEU 493 HG -0.02 -0.06 -0.01 -0.04 1.64 1.51 1a65A1 LEU 493 HD13 0.01 0.04 0.01 -0.04 0.93 0.95 1a65A1 LEU 493 HD23 -0.09 -0.02 0.05 -0.04 0.89 0.79 1a65A1 PRO 494 HA -0.03 0.18 0.58 -0.51 4.44 4.65 1a65A1 PRO 494 HB2 -0.01 -0.14 0.03 -0.04 2.28 2.12 1a65A1 PRO 494 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1a65A1 PRO 494 HG2 0.00 -0.10 0.10 -0.04 2.03 1.99 1a65A1 PRO 494 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1a65A1 PRO 494 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1a65A1 PRO 494 HD3 -0.00 0.23 0.28 -0.04 3.65 4.12 1a65A1 PRO 495 HA -0.02 0.12 0.28 -0.51 4.44 4.31 1a65A1 PRO 495 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.26 1a65A1 PRO 495 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1a65A1 PRO 495 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 1a65A1 PRO 495 HG3 -0.02 0.10 0.10 -0.04 2.03 2.16 1a65A1 PRO 495 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1a65A1 PRO 495 HD3 -0.03 0.28 0.26 -0.04 3.65 4.12 1a65A1 GLU 496 H -0.00 0.09 -0.26 -0.55 8.60 7.88 1a65A1 GLU 496 HA 0.01 0.07 0.43 -0.75 4.29 4.05 1a65A1 GLU 496 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 1a65A1 GLU 496 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 1a65A1 GLU 496 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 1a65A1 GLU 496 HG3 0.01 0.11 -0.40 -0.04 2.34 2.03 1a65A1 ALA 497 H 0.00 0.42 -0.27 -0.55 8.40 8.01 1a65A1 ALA 497 HA 0.03 0.08 0.54 -0.75 4.34 4.23 1a65A1 ALA 497 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1a65A1 THR 498 H 0.01 0.22 -0.21 -0.55 8.28 7.75 1a65A1 THR 498 HA 0.06 0.22 0.96 -0.75 4.39 4.88 1a65A1 THR 498 HB 0.08 -0.06 0.13 -0.04 4.32 4.44 1a65A1 THR 498 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1a65A1 SER 499 H 0.03 0.17 -0.28 -0.55 8.46 7.82 1a65A1 SER 499 HA 0.03 -0.02 0.52 -0.75 4.49 4.26 1a65A1 SER 499 HB2 0.01 -0.07 0.04 -0.04 3.95 3.89 1a65A1 SER 499 HB3 0.02 0.15 0.18 -0.04 3.93 4.24 1a65A1 ILE 500 H 0.03 0.09 0.14 -0.55 8.25 7.95 1a65A1 ILE 500 HA 0.04 0.37 0.78 -0.75 4.18 4.62 1a65A1 ILE 500 HB 0.02 -0.08 0.13 -0.04 1.89 1.92 1a65A1 ILE 500 HG12 0.05 -0.01 -0.20 -0.04 1.49 1.29 1a65A1 ILE 500 HG13 0.05 0.11 -0.12 -0.04 1.21 1.22 1a65A1 ILE 500 HG23 0.02 -0.01 -0.37 -0.04 0.93 0.52 1a65A1 ILE 500 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.82 1a65A1 GLN 501 H 0.03 0.71 0.14 -0.55 8.47 8.80 1a65A1 GLN 501 HA 0.01 -0.04 0.53 -0.75 4.36 4.11 1a65A1 GLN 501 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.10 1a65A1 GLN 501 HB3 0.02 -0.05 -0.22 -0.04 2.02 1.73 1a65A1 GLN 501 HG2 0.02 0.01 -0.20 -0.04 2.40 2.19 1a65A1 GLN 501 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 1a65A1 GLN 501 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1a65A1 GLN 501 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1a65A1 THR 502 H 0.01 0.08 0.17 -0.55 8.28 7.99 1a65A1 THR 502 HA 0.00 0.13 0.49 -0.75 4.39 4.26 1a65A1 THR 502 HB 0.00 -0.08 0.06 -0.04 4.32 4.25 1a65A1 THR 502 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1a65A1 VAL 503 H -0.00 0.30 0.21 -0.55 8.24 8.19 1a65A1 VAL 503 HA 0.01 0.09 0.67 -0.75 4.13 4.15 1a65A1 VAL 503 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1a65A1 VAL 503 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1a65A1 VAL 503 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.82 1a65A1 VAL 504 H 0.01 0.09 0.03 -0.55 8.24 7.82 1a65A1 VAL 504 HA -0.00 0.36 0.88 -0.75 4.13 4.61 1a65A1 VAL 504 HB 0.00 0.01 0.07 -0.04 2.12 2.17 1a65A1 VAL 504 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 1a65A1 VAL 504 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95