============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 8 0.840 51.822 87.784 113.092 -99.200 -91.000 PHE 12 1.000 54.457 83.686 112.400 -99.200 -91.000 TRP 28 1.040 58.108 105.927 106.124 -99.200 -91.000 TRP6 28 1.020 58.708 104.504 107.911 -99.200 -91.000 TYR 38 0.840 46.348 87.763 112.134 -99.200 -91.000 PHE 44 1.000 62.020 73.980 105.106 -99.200 -91.000 HIS 77 0.900 48.545 96.291 88.427 -99.200 -91.000 TRP 78 1.040 47.900 93.085 91.964 -99.200 -91.000 TRP6 78 1.020 47.753 92.029 94.074 -99.200 -91.000 PHE 93 1.000 47.341 76.575 91.841 -99.200 -91.000 HIS 133 0.900 65.434 103.441 74.295 -99.200 -91.000 HIS 135 0.900 70.266 101.962 71.838 -99.200 -91.000 TRP 136 1.040 69.106 93.255 72.520 -99.200 -91.000 TRP6 136 1.020 69.406 92.349 74.685 -99.200 -91.000 HIS 165 0.900 78.472 101.399 69.409 -99.200 -91.000 TRP 174 1.040 72.547 86.298 57.926 -99.200 -91.000 TRP6 174 1.020 74.308 87.016 59.328 -99.200 -91.000 TYR 175 0.840 73.704 91.680 61.375 -99.200 -91.000 HIS 218 0.900 67.765 106.581 66.864 -99.200 -91.000 TRP 221 1.040 68.780 103.320 61.635 -99.200 -91.000 TRP6 221 1.020 70.661 102.526 60.441 -99.200 -91.000 HIS 245 0.900 66.061 109.386 68.881 -99.200 -91.000 PHE 254 1.000 59.268 123.941 63.337 -99.200 -91.000 HIS 268 0.900 57.595 103.003 74.137 -99.200 -91.000 PHE 270 1.000 62.147 103.574 72.268 -99.200 -91.000 HIS 271 0.900 64.493 109.266 73.363 -99.200 -91.000 HIS 279 0.900 60.045 116.988 65.549 -99.200 -91.000 HIS 289 0.900 48.648 114.999 70.822 -99.200 -91.000 TYR 303 0.840 67.032 119.733 87.665 -99.200 -91.000 HIS 311 0.900 72.070 113.853 80.679 -99.200 -91.000 PHE 316 1.000 72.386 117.818 67.649 -99.200 -91.000 HIS 333 0.900 58.200 109.373 84.617 -99.200 -91.000 PHE 338 1.000 57.147 112.324 80.257 -99.200 -91.000 TRP 359 1.040 61.315 101.854 93.355 -99.200 -91.000 TRP6 359 1.020 59.017 102.256 93.724 -99.200 -91.000 HIS 363 0.900 63.879 110.520 98.948 -99.200 -91.000 PHE 382 1.000 47.286 106.419 93.146 -99.200 -91.000 TYR 387 0.840 56.777 107.739 90.884 -99.200 -91.000 TYR 391 0.840 59.936 99.033 88.408 -99.200 -91.000 HIS 399 0.900 57.230 97.663 73.032 -99.200 -91.000 HIS 403 0.900 50.094 87.704 75.626 -99.200 -91.000 TRP 419 1.040 62.595 93.666 95.429 -99.200 -91.000 TRP6 419 1.020 64.383 94.535 94.159 -99.200 -91.000 PHE 423 1.000 70.981 95.628 101.508 -99.200 -91.000 PHE 424 1.000 61.072 98.067 96.609 -99.200 -91.000 HIS 456 0.900 80.937 87.056 93.729 -99.200 -91.000 TYR 457 0.840 73.058 90.252 93.387 -99.200 -91.000 PHE 461 1.000 71.684 74.269 90.355 -99.200 -91.000 HIS 469 0.900 67.991 76.520 75.819 -99.200 -91.000 HIS 470 0.900 60.233 73.996 81.082 -99.200 -91.000 PHE 475 1.000 57.735 88.107 75.458 -99.200 -91.000 HIS 511 0.900 47.280 102.603 89.792 -99.200 -91.000 TYR 525 0.840 64.977 125.997 74.844 -99.200 -91.000 TYR 548 0.840 71.304 100.818 99.944 -99.200 -91.000 PHE 549 1.000 74.803 100.503 93.858 -99.200 -91.000 PHE 551 1.000 85.467 100.464 93.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5nC1 SER 2 HA 0.02 -0.04 0.14 -0.75 4.49 3.85 1a5nC1 SER 2 HB2 0.02 -0.09 0.16 -0.04 3.95 4.00 1a5nC1 SER 2 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 1a5nC1 ASN 3 H 0.02 0.25 0.16 -0.55 8.53 8.42 1a5nC1 ASN 3 HA 0.00 0.17 0.74 -0.75 4.76 4.91 1a5nC1 ASN 3 HB2 0.01 -0.04 -0.03 -0.04 2.88 2.77 1a5nC1 ASN 3 HB3 0.00 -0.05 -0.09 -0.04 2.79 2.61 1a5nC1 ASN 3 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.90 1a5nC1 ASN 3 HD22 0.01 -0.07 -0.36 -0.04 7.74 7.28 1a5nC1 ILE 4 H -0.00 0.31 0.13 -0.55 8.25 8.13 1a5nC1 ILE 4 HA 0.04 0.09 0.64 -0.75 4.18 4.20 1a5nC1 ILE 4 HB 0.10 0.12 -0.23 -0.04 1.89 1.84 1a5nC1 ILE 4 HG12 0.14 0.06 -0.11 -0.04 1.49 1.53 1a5nC1 ILE 4 HG13 0.08 -0.05 0.08 -0.04 1.21 1.29 1a5nC1 ILE 4 HG23 0.18 0.00 -0.13 -0.04 0.93 0.94 1a5nC1 ILE 4 HD13 0.17 0.02 -0.13 -0.04 0.88 0.89 1a5nC1 SER 5 H 0.04 0.13 0.12 -0.55 8.46 8.20 1a5nC1 SER 5 HA 0.01 0.15 0.57 -0.75 4.49 4.47 1a5nC1 SER 5 HB2 0.02 -0.00 0.15 -0.04 3.95 4.07 1a5nC1 SER 5 HB3 0.02 0.11 0.13 -0.04 3.93 4.14 1a5nC1 ARG 6 H 0.00 0.19 0.19 -0.55 8.46 8.29 1a5nC1 ARG 6 HA 0.03 0.14 0.41 -0.75 4.34 4.16 1a5nC1 ARG 6 HB2 0.00 -0.03 0.17 -0.04 1.90 2.00 1a5nC1 ARG 6 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 1a5nC1 ARG 6 HG2 -0.12 0.03 0.05 -0.04 1.67 1.60 1a5nC1 ARG 6 HG3 -0.06 0.00 0.10 -0.04 1.67 1.67 1a5nC1 ARG 6 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 1a5nC1 ARG 6 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 1a5nC1 GLN 7 H 0.04 0.08 -0.12 -0.55 8.47 7.92 1a5nC1 GLN 7 HA 0.06 0.12 0.38 -0.75 4.36 4.17 1a5nC1 GLN 7 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1a5nC1 GLN 7 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 1a5nC1 GLN 7 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 1a5nC1 GLN 7 HG3 0.03 0.03 -0.24 -0.04 2.39 2.16 1a5nC1 GLN 7 HE21 0.04 0.06 0.01 -0.04 6.97 7.04 1a5nC1 GLN 7 HE22 0.04 -0.06 0.03 -0.04 7.69 7.65 1a5nC1 ALA 8 H 0.06 0.03 -0.24 -0.55 8.40 7.71 1a5nC1 ALA 8 HA 0.02 0.09 0.33 -0.75 4.34 4.02 1a5nC1 ALA 8 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1a5nC1 TYR 9 H 0.20 0.42 -0.35 -0.55 8.29 8.01 1a5nC1 TYR 9 HA 0.19 0.02 0.33 -0.75 4.56 4.35 1a5nC1 TYR 9 HB2 0.05 0.03 -0.05 -0.04 3.06 3.06 1a5nC1 TYR 9 HB3 0.05 0.10 0.11 -0.04 2.98 3.19 1a5nC1 TYR 9 HD2 0.10 0.04 -0.22 -0.04 7.15 7.04 1a5nC1 TYR 9 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 1a5nC1 ALA 10 H 0.20 0.54 -0.12 -0.55 8.40 8.47 1a5nC1 ALA 10 HA 0.19 0.27 0.04 -0.75 4.34 4.09 1a5nC1 ALA 10 HB3 0.11 0.00 0.02 -0.04 1.41 1.51 1a5nC1 ASP 11 H 0.03 0.44 -0.22 -0.55 8.40 8.10 1a5nC1 ASP 11 HA -0.01 0.03 0.35 -0.75 4.63 4.25 1a5nC1 ASP 11 HB2 -0.03 0.08 0.08 -0.04 2.71 2.80 1a5nC1 ASP 11 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.61 1a5nC1 MET 12 H -0.16 0.26 -0.52 -0.55 8.47 7.50 1a5nC1 MET 12 HA -0.32 0.13 0.82 -0.75 4.52 4.39 1a5nC1 MET 12 HB2 -0.32 0.14 0.08 -0.04 2.15 2.01 1a5nC1 MET 12 HB3 -1.12 -0.01 0.05 -0.04 2.03 0.91 1a5nC1 MET 12 HG2 -0.94 -0.03 -0.06 -0.04 2.63 1.56 1a5nC1 MET 12 HG3 -0.36 -0.01 0.00 -0.04 2.56 2.15 1a5nC1 MET 12 HE3 -0.08 -0.00 -0.06 -0.04 2.10 1.92 1a5nC1 PHE 13 H -0.24 0.70 0.18 -0.55 8.34 8.42 1a5nC1 PHE 13 HA -0.08 0.16 0.97 -0.75 4.62 4.92 1a5nC1 PHE 13 HB2 -0.56 0.09 0.01 -0.04 3.15 2.65 1a5nC1 PHE 13 HB3 -0.11 -0.10 0.12 -0.04 3.06 2.93 1a5nC1 PHE 13 HD2 -0.70 0.05 -0.04 -0.04 7.28 6.55 1a5nC1 PHE 13 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.10 1a5nC1 PHE 13 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 1a5nC1 GLY 14 H 0.01 0.38 -0.01 -0.55 8.43 8.27 1a5nC1 GLY 14 HA2 0.07 0.07 0.42 -0.51 4.01 4.06 1a5nC1 GLY 14 HA3 0.10 0.05 0.83 -0.51 4.01 4.48 1a5nC1 PRO 15 HA 0.16 -0.04 0.43 -0.51 4.44 4.49 1a5nC1 PRO 15 HB2 0.09 0.05 -0.07 -0.04 2.28 2.30 1a5nC1 PRO 15 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 1a5nC1 PRO 15 HG2 0.08 0.03 -0.02 -0.04 2.03 2.08 1a5nC1 PRO 15 HG3 0.05 0.04 -0.04 -0.04 2.03 2.05 1a5nC1 PRO 15 HD2 0.08 0.08 0.25 -0.04 3.68 4.05 1a5nC1 PRO 15 HD3 0.07 0.13 0.18 -0.04 3.65 3.99 1a5nC1 THR 16 H 0.13 0.07 0.12 -0.55 8.28 8.05 1a5nC1 THR 16 HA 0.15 0.24 0.82 -0.75 4.39 4.84 1a5nC1 THR 16 HB 0.26 0.11 -0.12 -0.04 4.32 4.53 1a5nC1 THR 16 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 1a5nC1 VAL 17 H 0.10 0.10 0.05 -0.55 8.24 7.94 1a5nC1 VAL 17 HA 0.06 0.14 0.27 -0.75 4.13 3.84 1a5nC1 VAL 17 HB 0.07 -0.03 0.09 -0.04 2.12 2.21 1a5nC1 VAL 17 HG13 0.04 0.04 -0.15 -0.04 0.97 0.86 1a5nC1 VAL 17 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 1a5nC1 GLY 18 H 0.04 0.52 0.25 -0.55 8.43 8.69 1a5nC1 GLY 18 HA2 0.02 -0.01 0.36 -0.51 4.01 3.88 1a5nC1 GLY 18 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 1a5nC1 ASP 19 H 0.05 0.52 -0.21 -0.55 8.40 8.22 1a5nC1 ASP 19 HA 0.04 0.05 0.62 -0.75 4.63 4.59 1a5nC1 ASP 19 HB2 0.08 0.03 0.11 -0.04 2.71 2.89 1a5nC1 ASP 19 HB3 0.08 0.05 0.10 -0.04 2.70 2.88 1a5nC1 LYS 20 H 0.09 0.12 0.23 -0.55 8.42 8.31 1a5nC1 LYS 20 HA 0.12 0.31 1.11 -0.75 4.32 5.11 1a5nC1 LYS 20 HB2 0.13 -0.07 0.07 -0.04 1.87 1.96 1a5nC1 LYS 20 HB3 0.40 0.01 0.03 -0.04 1.79 2.18 1a5nC1 LYS 20 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.34 1a5nC1 LYS 20 HG3 0.02 0.04 -0.14 -0.04 1.46 1.33 1a5nC1 LYS 20 HD2 -0.20 -0.06 0.01 -0.04 1.69 1.41 1a5nC1 LYS 20 HD3 -0.21 -0.01 -0.02 -0.04 1.68 1.41 1a5nC1 LYS 20 HE2 -0.16 -0.00 0.07 -0.04 2.99 2.84 1a5nC1 LYS 20 HE3 -0.06 0.10 -0.02 -0.04 2.99 2.97 1a5nC1 VAL 21 H 0.17 0.52 0.28 -0.55 8.24 8.66 1a5nC1 VAL 21 HA 0.04 0.13 0.85 -0.75 4.13 4.40 1a5nC1 VAL 21 HB -0.09 -0.07 -0.02 -0.04 2.12 1.90 1a5nC1 VAL 21 HG13 -0.12 0.06 -0.05 -0.04 0.97 0.82 1a5nC1 VAL 21 HG23 0.03 0.01 -0.29 -0.04 0.95 0.65 1a5nC1 ARG 22 H -0.45 0.14 0.13 -0.55 8.46 7.72 1a5nC1 ARG 22 HA -1.15 0.20 0.72 -0.75 4.34 3.36 1a5nC1 ARG 22 HB2 -1.94 -0.06 0.03 -0.04 1.90 -0.11 1a5nC1 ARG 22 HB3 -0.63 -0.05 0.11 -0.04 1.80 1.19 1a5nC1 ARG 22 HG2 -0.47 0.19 -0.41 -0.04 1.67 0.95 1a5nC1 ARG 22 HG3 -0.82 0.08 -0.10 -0.04 1.67 0.78 1a5nC1 ARG 22 HD2 -0.45 -0.12 -0.03 -0.04 3.22 2.58 1a5nC1 ARG 22 HD3 -0.27 0.02 -0.02 -0.04 3.22 2.92 1a5nC1 LEU 23 H -0.51 0.59 0.18 -0.55 8.37 8.09 1a5nC1 LEU 23 HA -0.45 0.10 0.71 -0.75 4.35 3.95 1a5nC1 LEU 23 HB2 -0.41 -0.09 0.13 -0.04 1.64 1.23 1a5nC1 LEU 23 HB3 -0.59 0.01 -0.04 -0.04 1.64 0.98 1a5nC1 LEU 23 HG -0.48 0.02 -0.17 -0.04 1.64 0.97 1a5nC1 LEU 23 HD13 -0.93 -0.02 -0.11 -0.04 0.93 -0.17 1a5nC1 LEU 23 HD23 -1.00 0.01 -0.15 -0.04 0.89 -0.29 1a5nC1 ALA 24 H -0.20 0.58 0.29 -0.55 8.40 8.52 1a5nC1 ALA 24 HA -0.12 0.09 0.31 -0.75 4.34 3.86 1a5nC1 ALA 24 HB3 -0.15 0.04 0.00 -0.04 1.41 1.26 1a5nC1 ASP 25 H -0.04 0.05 0.15 -0.55 8.40 8.01 1a5nC1 ASP 25 HA -0.12 0.25 0.86 -0.75 4.63 4.86 1a5nC1 ASP 25 HB2 -0.07 0.01 0.22 -0.04 2.71 2.83 1a5nC1 ASP 25 HB3 -0.06 0.06 0.05 -0.04 2.70 2.71 1a5nC1 THR 26 H -0.19 0.57 -0.17 -0.55 8.28 7.94 1a5nC1 THR 26 HA -0.28 0.14 0.79 -0.75 4.39 4.29 1a5nC1 THR 26 HB -0.02 -0.10 0.19 -0.04 4.32 4.35 1a5nC1 THR 26 HG23 -0.13 0.02 -0.06 -0.04 1.22 1.01 1a5nC1 GLU 27 H 0.45 0.13 0.14 -0.55 8.60 8.77 1a5nC1 GLU 27 HA 0.11 0.21 0.64 -0.75 4.29 4.49 1a5nC1 GLU 27 HB2 0.15 0.00 0.08 -0.04 2.09 2.29 1a5nC1 GLU 27 HB3 0.16 0.01 0.12 -0.04 1.99 2.24 1a5nC1 GLU 27 HG2 0.34 -0.02 -0.05 -0.04 2.34 2.56 1a5nC1 GLU 27 HG3 0.10 0.02 0.00 -0.04 2.34 2.43 1a5nC1 LEU 28 H -0.05 0.03 -0.25 -0.55 8.37 7.56 1a5nC1 LEU 28 HA 0.08 0.10 0.61 -0.75 4.35 4.38 1a5nC1 LEU 28 HB2 -0.18 -0.01 0.06 -0.04 1.64 1.46 1a5nC1 LEU 28 HB3 -0.08 0.02 -0.07 -0.04 1.64 1.47 1a5nC1 LEU 28 HG 0.08 -0.13 -0.01 -0.04 1.64 1.53 1a5nC1 LEU 28 HD13 0.11 0.02 -0.06 -0.04 0.93 0.95 1a5nC1 LEU 28 HD23 0.05 0.04 -0.19 -0.04 0.89 0.75 1a5nC1 TRP 29 H 0.24 0.17 0.19 -0.55 7.97 8.01 1a5nC1 TRP 29 HA -0.09 0.35 1.00 -0.75 4.62 5.12 1a5nC1 TRP 29 HB2 -0.03 -0.06 0.12 -0.04 3.23 3.22 1a5nC1 TRP 29 HB3 -0.04 0.05 -0.04 -0.04 3.23 3.15 1a5nC1 TRP 29 HD1 -0.02 0.24 -0.16 -0.04 7.22 7.24 1a5nC1 TRP 29 HE1 -0.01 0.00 -0.09 -0.04 10.20 10.06 1a5nC1 TRP 29 HE3 -0.04 -0.02 -0.33 -0.04 7.59 7.15 1a5nC1 TRP 29 HZ2 -0.02 0.00 -0.06 -0.04 7.44 7.33 1a5nC1 TRP 29 HZ3 -0.02 0.04 -0.19 -0.04 7.13 6.92 1a5nC1 TRP 29 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 1a5nC1 ILE 30 H 0.00 0.63 0.30 -0.55 8.25 8.63 1a5nC1 ILE 30 HA 0.02 0.01 0.88 -0.75 4.18 4.34 1a5nC1 ILE 30 HB -0.07 0.03 0.02 -0.04 1.89 1.83 1a5nC1 ILE 30 HG12 -0.18 0.15 0.04 -0.04 1.49 1.46 1a5nC1 ILE 30 HG13 -0.06 -0.06 -0.16 -0.04 1.21 0.89 1a5nC1 ILE 30 HG23 -0.19 -0.00 -0.14 -0.04 0.93 0.55 1a5nC1 ILE 30 HD13 -0.24 0.01 -0.13 -0.04 0.88 0.48 1a5nC1 GLU 31 H 0.02 0.20 0.16 -0.55 8.60 8.44 1a5nC1 GLU 31 HA 0.06 0.36 0.89 -0.75 4.29 4.84 1a5nC1 GLU 31 HB2 0.05 0.01 -0.21 -0.04 2.09 1.89 1a5nC1 GLU 31 HB3 0.03 -0.08 -0.00 -0.04 1.99 1.90 1a5nC1 GLU 31 HG2 0.03 0.06 -0.31 -0.04 2.34 2.09 1a5nC1 GLU 31 HG3 0.03 0.15 -0.32 -0.04 2.34 2.17 1a5nC1 VAL 32 H 0.04 0.55 0.10 -0.55 8.24 8.39 1a5nC1 VAL 32 HA 0.02 0.10 0.39 -0.75 4.13 3.90 1a5nC1 VAL 32 HB 0.06 -0.09 -0.24 -0.04 2.12 1.81 1a5nC1 VAL 32 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 1a5nC1 VAL 32 HG23 0.06 0.06 -0.22 -0.04 0.95 0.80 1a5nC1 GLU 33 H 0.03 0.63 0.48 -0.55 8.60 9.19 1a5nC1 GLU 33 HA 0.04 0.08 0.66 -0.75 4.29 4.31 1a5nC1 GLU 33 HB2 0.06 -0.00 0.13 -0.04 2.09 2.23 1a5nC1 GLU 33 HB3 0.05 -0.03 0.13 -0.04 1.99 2.11 1a5nC1 GLU 33 HG2 0.04 -0.03 0.08 -0.04 2.34 2.39 1a5nC1 GLU 33 HG3 0.02 0.20 0.32 -0.04 2.34 2.84 1a5nC1 ASP 34 H 0.06 0.24 0.21 -0.55 8.40 8.36 1a5nC1 ASP 34 HA 0.05 0.14 0.59 -0.75 4.63 4.66 1a5nC1 ASP 34 HB2 0.07 0.03 -0.31 -0.04 2.71 2.46 1a5nC1 ASP 34 HB3 0.08 -0.04 -0.09 -0.04 2.70 2.62 1a5nC1 ASP 35 H 0.02 0.34 0.15 -0.55 8.40 8.37 1a5nC1 ASP 35 HA 0.05 0.21 0.93 -0.75 4.63 5.07 1a5nC1 ASP 35 HB2 0.07 -0.10 -0.05 -0.04 2.71 2.59 1a5nC1 ASP 35 HB3 -0.02 0.05 0.17 -0.04 2.70 2.85 1a5nC1 LEU 36 H 0.04 0.68 0.28 -0.55 8.37 8.82 1a5nC1 LEU 36 HA -0.02 0.17 0.65 -0.75 4.35 4.39 1a5nC1 LEU 36 HB2 0.04 0.04 0.17 -0.04 1.64 1.85 1a5nC1 LEU 36 HB3 0.02 -0.04 0.09 -0.04 1.64 1.66 1a5nC1 LEU 36 HG 0.03 0.02 -0.01 -0.04 1.64 1.63 1a5nC1 LEU 36 HD13 0.08 -0.00 -0.19 -0.04 0.93 0.77 1a5nC1 LEU 36 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 1a5nC1 THR 37 H -0.06 -0.01 -0.37 -0.55 8.28 7.29 1a5nC1 THR 37 HA -0.04 0.16 0.48 -0.75 4.39 4.23 1a5nC1 THR 37 HB -0.00 -0.03 -0.02 -0.04 4.32 4.23 1a5nC1 THR 37 HG23 -0.15 -0.02 -0.36 -0.04 1.22 0.66 1a5nC1 THR 38 H -0.07 0.22 -0.01 -0.55 8.28 7.87 1a5nC1 THR 38 HA -0.16 0.15 0.72 -0.75 4.39 4.35 1a5nC1 THR 38 HB -0.03 -0.00 0.09 -0.04 4.32 4.34 1a5nC1 THR 38 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1a5nC1 TYR 39 H -0.25 0.19 0.01 -0.55 8.29 7.70 1a5nC1 TYR 39 HA -0.02 -0.07 0.43 -0.75 4.56 4.14 1a5nC1 TYR 39 HB2 -0.03 0.04 0.11 -0.04 3.06 3.14 1a5nC1 TYR 39 HB3 -0.03 0.05 -0.01 -0.04 2.98 2.95 1a5nC1 TYR 39 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.07 1a5nC1 TYR 39 HE2 -0.12 0.01 -0.02 -0.04 6.85 6.68 1a5nC1 GLY 40 H 0.06 0.06 0.18 -0.55 8.43 8.19 1a5nC1 GLY 40 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1a5nC1 GLY 40 HA3 0.05 0.23 0.69 -0.51 4.01 4.46 1a5nC1 GLU 41 H 0.00 0.53 -0.11 -0.55 8.60 8.48 1a5nC1 GLU 41 HA 0.01 0.24 0.89 -0.75 4.29 4.67 1a5nC1 GLU 41 HB2 -0.01 0.07 0.07 -0.04 2.09 2.18 1a5nC1 GLU 41 HB3 0.00 -0.03 0.17 -0.04 1.99 2.09 1a5nC1 GLU 41 HG2 0.02 0.00 -0.29 -0.04 2.34 2.03 1a5nC1 GLU 41 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 1a5nC1 GLU 42 H -0.11 -0.04 -0.11 -0.55 8.60 7.79 1a5nC1 GLU 42 HA -0.02 0.00 0.44 -0.75 4.29 3.96 1a5nC1 GLU 42 HB2 -0.36 0.02 -0.06 -0.04 2.09 1.65 1a5nC1 GLU 42 HB3 -0.05 0.06 0.01 -0.04 1.99 1.96 1a5nC1 GLU 42 HG2 -0.33 0.09 -0.02 -0.04 2.34 2.03 1a5nC1 GLU 42 HG3 -0.08 -0.04 -0.04 -0.04 2.34 2.14 1a5nC1 VAL 43 H 0.06 0.05 0.20 -0.55 8.24 8.00 1a5nC1 VAL 43 HA 0.08 0.14 0.75 -0.75 4.13 4.35 1a5nC1 VAL 43 HB 0.08 -0.04 -0.07 -0.04 2.12 2.05 1a5nC1 VAL 43 HG13 0.05 0.04 -0.07 -0.04 0.97 0.95 1a5nC1 VAL 43 HG23 0.07 -0.03 0.07 -0.04 0.95 1.01 1a5nC1 LYS 44 H 0.10 0.16 0.22 -0.55 8.42 8.36 1a5nC1 LYS 44 HA 0.13 0.17 0.77 -0.75 4.32 4.64 1a5nC1 LYS 44 HB2 0.19 0.04 -0.17 -0.04 1.87 1.89 1a5nC1 LYS 44 HB3 0.07 -0.07 -0.05 -0.04 1.79 1.70 1a5nC1 LYS 44 HG2 0.04 -0.00 0.08 -0.04 1.46 1.54 1a5nC1 LYS 44 HG3 0.12 0.07 0.01 -0.04 1.46 1.62 1a5nC1 LYS 44 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.48 1a5nC1 LYS 44 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.48 1a5nC1 LYS 44 HE2 -0.36 0.24 0.03 -0.04 2.99 2.86 1a5nC1 LYS 44 HE3 -0.31 -0.06 0.01 -0.04 2.99 2.59 1a5nC1 PHE 45 H 0.18 0.22 0.12 -0.55 8.34 8.31 1a5nC1 PHE 45 HA 0.02 0.12 0.95 -0.75 4.62 4.95 1a5nC1 PHE 45 HB2 0.02 -0.01 -0.06 -0.04 3.15 3.06 1a5nC1 PHE 45 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 1a5nC1 PHE 45 HD2 0.00 0.02 -0.07 -0.04 7.28 7.20 1a5nC1 PHE 45 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 1a5nC1 PHE 45 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 1a5nC1 GLY 46 H -1.00 0.25 0.13 -0.55 8.43 7.27 1a5nC1 GLY 46 HA2 -0.67 0.04 0.32 -0.51 4.01 3.19 1a5nC1 GLY 46 HA3 -0.29 0.22 0.59 -0.51 4.01 4.02 1a5nC1 GLY 47 H -0.19 0.17 0.12 -0.55 8.43 7.98 1a5nC1 GLY 47 HA2 -0.14 0.03 0.46 -0.51 4.01 3.86 1a5nC1 GLY 47 HA3 -0.10 0.06 0.37 -0.51 4.01 3.82 1a5nC1 GLY 48 H -0.08 0.15 0.19 -0.55 8.43 8.14 1a5nC1 GLY 48 HA2 -0.04 0.00 0.34 -0.51 4.01 3.81 1a5nC1 GLY 48 HA3 -0.04 0.08 0.42 -0.51 4.01 3.96 1a5nC1 LYS 49 H -0.11 0.29 -0.72 -0.55 8.42 7.33 1a5nC1 LYS 49 HA -0.02 0.10 0.24 -0.75 4.32 3.89 1a5nC1 LYS 49 HB2 -0.11 -0.03 -0.15 -0.04 1.87 1.53 1a5nC1 LYS 49 HB3 -0.01 -0.12 -0.14 -0.04 1.79 1.48 1a5nC1 LYS 49 HG2 -0.13 0.02 -0.64 -0.04 1.46 0.67 1a5nC1 LYS 49 HG3 -0.13 0.07 -0.88 -0.04 1.46 0.48 1a5nC1 LYS 49 HD2 -0.04 -0.03 -0.20 -0.04 1.69 1.39 1a5nC1 LYS 49 HD3 -0.04 0.03 -0.23 -0.04 1.68 1.39 1a5nC1 LYS 49 HE2 -0.08 0.06 -0.15 -0.04 2.99 2.79 1a5nC1 LYS 49 HE3 -0.07 0.03 -0.11 -0.04 2.99 2.79 1a5nC1 VAL 50 H 0.04 0.16 0.18 -0.55 8.24 8.07 1a5nC1 VAL 50 HA 0.03 0.19 0.60 -0.75 4.13 4.20 1a5nC1 VAL 50 HB 0.07 -0.28 0.26 -0.04 2.12 2.13 1a5nC1 VAL 50 HG13 0.04 0.01 -0.02 -0.04 0.97 0.96 1a5nC1 VAL 50 HG23 0.07 0.09 0.07 -0.04 0.95 1.14 1a5nC1 ILE 51 H 0.08 0.45 0.08 -0.55 8.25 8.32 1a5nC1 ILE 51 HA 0.08 0.01 0.36 -0.75 4.18 3.87 1a5nC1 ILE 51 HB 0.32 -0.04 0.09 -0.04 1.89 2.22 1a5nC1 ILE 51 HG12 0.09 0.05 -0.15 -0.04 1.49 1.44 1a5nC1 ILE 51 HG13 0.13 0.03 -0.19 -0.04 1.21 1.14 1a5nC1 ILE 51 HG23 0.10 0.03 -0.22 -0.04 0.93 0.79 1a5nC1 ILE 51 HD13 0.13 -0.00 -0.24 -0.04 0.88 0.73 1a5nC1 ARG 52 H 0.04 0.36 0.32 -0.55 8.46 8.63 1a5nC1 ARG 52 HA 0.05 0.13 0.70 -0.75 4.34 4.46 1a5nC1 ARG 52 HB2 0.01 0.07 -0.06 -0.04 1.90 1.88 1a5nC1 ARG 52 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1a5nC1 ARG 52 HG2 0.00 0.07 -0.19 -0.04 1.67 1.50 1a5nC1 ARG 52 HG3 -0.00 -0.02 -0.76 -0.04 1.67 0.84 1a5nC1 ARG 52 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1a5nC1 ARG 52 HD3 -0.06 -0.17 -0.05 -0.04 3.22 2.90 1a5nC1 ASP 53 H 0.03 0.14 0.09 -0.55 8.40 8.10 1a5nC1 ASP 53 HA 0.02 0.08 0.35 -0.75 4.63 4.33 1a5nC1 ASP 53 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 1a5nC1 ASP 53 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 1a5nC1 GLY 54 H 0.01 0.41 0.21 -0.55 8.43 8.53 1a5nC1 GLY 54 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 1a5nC1 GLY 54 HA3 0.01 0.06 0.56 -0.51 4.01 4.13 1a5nC1 MET 55 H 0.02 0.43 -0.50 -0.55 8.47 7.87 1a5nC1 MET 55 HA 0.02 0.13 0.76 -0.75 4.52 4.67 1a5nC1 MET 55 HB2 0.02 0.04 0.29 -0.04 2.15 2.46 1a5nC1 MET 55 HB3 0.02 0.01 0.24 -0.04 2.03 2.26 1a5nC1 MET 55 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.55 1a5nC1 MET 55 HG3 0.01 0.04 -0.24 -0.04 2.56 2.33 1a5nC1 MET 55 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 1a5nC1 GLY 56 H 0.03 0.60 0.36 -0.55 8.43 8.87 1a5nC1 GLY 56 HA2 0.03 0.00 0.40 -0.51 4.01 3.93 1a5nC1 GLY 56 HA3 0.04 -0.02 0.19 -0.51 4.01 3.72 1a5nC1 GLN 57 H 0.03 0.29 -0.52 -0.55 8.47 7.72 1a5nC1 GLN 57 HA 0.02 0.22 0.70 -0.75 4.36 4.54 1a5nC1 GLN 57 HB2 0.04 -0.04 -0.44 -0.04 2.15 1.67 1a5nC1 GLN 57 HB3 0.03 -0.12 -0.54 -0.04 2.02 1.36 1a5nC1 GLN 57 HG2 0.01 0.12 -0.34 -0.04 2.40 2.16 1a5nC1 GLN 57 HG3 0.01 0.04 -0.43 -0.04 2.39 1.97 1a5nC1 GLN 57 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 1a5nC1 GLN 57 HE22 0.01 0.01 -0.15 -0.04 7.69 7.52 1a5nC1 GLY 58 H 0.01 0.82 0.26 -0.55 8.43 8.97 1a5nC1 GLY 58 HA2 0.01 0.14 0.59 -0.51 4.01 4.24 1a5nC1 GLY 58 HA3 0.00 -0.03 0.39 -0.51 4.01 3.87 1a5nC1 GLN 59 H 0.00 0.13 0.15 -0.55 8.47 8.21 1a5nC1 GLN 59 HA 0.00 0.20 0.77 -0.75 4.36 4.57 1a5nC1 GLN 59 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 1a5nC1 GLN 59 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 1a5nC1 GLN 59 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1a5nC1 GLN 59 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 1a5nC1 GLN 59 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 1a5nC1 GLN 59 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1a5nC1 MET 60 H -0.00 0.02 -0.14 -0.55 8.47 7.80 1a5nC1 MET 60 HA -0.00 0.10 0.52 -0.75 4.52 4.38 1a5nC1 MET 60 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 1a5nC1 MET 60 HB3 -0.00 -0.03 0.04 -0.04 2.03 2.00 1a5nC1 MET 60 HG2 -0.02 0.03 -0.47 -0.04 2.63 2.12 1a5nC1 MET 60 HG3 -0.02 0.34 -0.29 -0.04 2.56 2.54 1a5nC1 MET 60 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 1a5nC1 LEU 61 H -0.01 0.09 0.12 -0.55 8.37 8.03 1a5nC1 LEU 61 HA -0.01 0.16 0.55 -0.75 4.35 4.30 1a5nC1 LEU 61 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.60 1a5nC1 LEU 61 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.68 1a5nC1 LEU 61 HG -0.01 0.01 0.07 -0.04 1.64 1.67 1a5nC1 LEU 61 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1a5nC1 LEU 61 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1a5nC1 ALA 62 H -0.02 0.17 0.12 -0.55 8.40 8.12 1a5nC1 ALA 62 HA -0.04 0.08 0.22 -0.75 4.34 3.84 1a5nC1 ALA 62 HB3 -0.03 0.02 0.08 -0.04 1.41 1.45 1a5nC1 ALA 63 H -0.02 0.00 -0.28 -0.55 8.40 7.56 1a5nC1 ALA 63 HA -0.03 0.15 0.38 -0.75 4.34 4.09 1a5nC1 ALA 63 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1a5nC1 ASP 64 H -0.03 0.38 -0.44 -0.55 8.40 7.77 1a5nC1 ASP 64 HA -0.02 0.20 0.75 -0.75 4.63 4.81 1a5nC1 ASP 64 HB2 -0.01 -0.06 0.02 -0.04 2.71 2.61 1a5nC1 ASP 64 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.78 1a5nC1 CYS 65 H -0.09 0.50 -0.29 -0.55 8.50 8.06 1a5nC1 CYS 65 HA -0.14 0.12 0.55 -0.75 4.58 4.36 1a5nC1 CYS 65 HB2 -0.07 0.13 -0.10 -0.04 2.97 2.89 1a5nC1 CYS 65 HB3 -0.05 -0.06 -0.43 -0.04 2.97 2.39 1a5nC1 VAL 66 H -0.18 0.41 0.13 -0.55 8.24 8.05 1a5nC1 VAL 66 HA -0.29 0.09 0.56 -0.75 4.13 3.74 1a5nC1 VAL 66 HB -0.11 0.02 0.08 -0.04 2.12 2.07 1a5nC1 VAL 66 HG13 -0.43 -0.02 -0.09 -0.04 0.97 0.38 1a5nC1 VAL 66 HG23 -0.07 0.06 -0.15 -0.04 0.95 0.75 1a5nC1 ASP 67 H -0.09 0.31 0.43 -0.55 8.40 8.50 1a5nC1 ASP 67 HA -0.06 0.25 0.64 -0.75 4.63 4.71 1a5nC1 ASP 67 HB2 -0.03 0.04 0.22 -0.04 2.71 2.90 1a5nC1 ASP 67 HB3 -0.03 0.02 0.12 -0.04 2.70 2.76 1a5nC1 LEU 68 H -0.03 0.37 0.25 -0.55 8.37 8.41 1a5nC1 LEU 68 HA -0.04 0.31 0.86 -0.75 4.35 4.74 1a5nC1 LEU 68 HB2 -0.02 0.09 -0.11 -0.04 1.64 1.56 1a5nC1 LEU 68 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 1a5nC1 LEU 68 HG 0.00 -0.03 -0.47 -0.04 1.64 1.11 1a5nC1 LEU 68 HD13 -0.03 0.02 -0.20 -0.04 0.93 0.68 1a5nC1 LEU 68 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 1a5nC1 VAL 69 H -0.02 0.53 0.26 -0.55 8.24 8.46 1a5nC1 VAL 69 HA 0.03 0.35 1.03 -0.75 4.13 4.79 1a5nC1 VAL 69 HB 0.00 0.01 -0.16 -0.04 2.12 1.93 1a5nC1 VAL 69 HG13 -0.00 0.03 -0.05 -0.04 0.97 0.90 1a5nC1 VAL 69 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 1a5nC1 LEU 70 H 0.05 0.64 0.25 -0.55 8.37 8.76 1a5nC1 LEU 70 HA 0.03 0.29 0.94 -0.75 4.35 4.87 1a5nC1 LEU 70 HB2 0.06 -0.08 0.18 -0.04 1.64 1.76 1a5nC1 LEU 70 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1a5nC1 LEU 70 HG 0.03 0.03 -0.13 -0.04 1.64 1.52 1a5nC1 LEU 70 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.66 1a5nC1 LEU 70 HD23 0.04 0.00 -0.17 -0.04 0.89 0.73 1a5nC1 THR 71 H 0.05 0.57 0.24 -0.55 8.28 8.60 1a5nC1 THR 71 HA 0.07 0.02 0.77 -0.75 4.39 4.50 1a5nC1 THR 71 HB 0.09 0.16 0.09 -0.04 4.32 4.63 1a5nC1 THR 71 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 1a5nC1 ASN 72 H 0.09 0.06 0.14 -0.55 8.53 8.27 1a5nC1 ASN 72 HA 0.10 -0.02 0.25 -0.75 4.76 4.34 1a5nC1 ASN 72 HB2 0.11 -0.03 -0.05 -0.04 2.88 2.87 1a5nC1 ASN 72 HB3 0.14 0.31 0.23 -0.04 2.79 3.44 1a5nC1 ASN 72 HD21 0.20 0.23 0.03 -0.04 7.03 7.44 1a5nC1 ASN 72 HD22 0.14 -0.06 -0.08 -0.04 7.74 7.71 1a5nC1 ALA 73 H 0.09 0.32 -0.05 -0.55 8.40 8.21 1a5nC1 ALA 73 HA 0.09 0.29 0.51 -0.75 4.34 4.48 1a5nC1 ALA 73 HB3 0.09 -0.01 -0.07 -0.04 1.41 1.38 1a5nC1 LEU 74 H 0.09 0.50 0.27 -0.55 8.37 8.68 1a5nC1 LEU 74 HA 0.06 0.14 0.92 -0.75 4.35 4.72 1a5nC1 LEU 74 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 1a5nC1 LEU 74 HB3 0.05 0.14 0.31 -0.04 1.64 2.11 1a5nC1 LEU 74 HG -0.02 -0.04 -0.21 -0.04 1.64 1.33 1a5nC1 LEU 74 HD13 0.02 0.04 -0.22 -0.04 0.93 0.73 1a5nC1 LEU 74 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.68 1a5nC1 ILE 75 H 0.05 0.57 0.22 -0.55 8.25 8.55 1a5nC1 ILE 75 HA 0.04 0.18 0.72 -0.75 4.18 4.37 1a5nC1 ILE 75 HB -0.03 -0.10 0.07 -0.04 1.89 1.80 1a5nC1 ILE 75 HG12 0.12 -0.00 -0.12 -0.04 1.49 1.45 1a5nC1 ILE 75 HG13 0.11 0.06 -0.12 -0.04 1.21 1.22 1a5nC1 ILE 75 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 1a5nC1 ILE 75 HD13 0.29 -0.01 -0.16 -0.04 0.88 0.96 1a5nC1 VAL 76 H -0.01 0.59 0.30 -0.55 8.24 8.56 1a5nC1 VAL 76 HA -0.17 0.11 0.95 -0.75 4.13 4.27 1a5nC1 VAL 76 HB 0.04 0.02 0.16 -0.04 2.12 2.31 1a5nC1 VAL 76 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.71 1a5nC1 VAL 76 HG23 -0.16 0.01 -0.17 -0.04 0.95 0.59 1a5nC1 ASP 77 H -0.49 0.69 0.25 -0.55 8.40 8.31 1a5nC1 ASP 77 HA -0.16 0.19 0.85 -0.75 4.63 4.75 1a5nC1 ASP 77 HB2 -0.64 0.04 -0.10 -0.04 2.71 1.97 1a5nC1 ASP 77 HB3 -1.87 -0.10 0.04 -0.04 2.70 0.72 1a5nC1 HIS 78 H -0.08 0.16 0.18 -0.55 8.41 8.13 1a5nC1 HIS 78 HA 0.05 0.13 0.43 -0.75 4.63 4.48 1a5nC1 HIS 78 HB2 0.12 0.10 0.11 -0.04 3.26 3.55 1a5nC1 HIS 78 HB3 0.05 -0.02 0.18 -0.04 3.20 3.37 1a5nC1 HIS 78 HD2 0.13 0.00 0.11 -0.04 6.97 7.16 1a5nC1 HIS 78 HE1 0.21 0.04 -0.07 -0.04 7.75 7.88 1a5nC1 TRP 79 H -0.87 -0.04 -0.38 -0.55 7.97 6.14 1a5nC1 TRP 79 HA 0.14 0.21 0.72 -0.75 4.62 4.94 1a5nC1 TRP 79 HB2 -0.02 0.02 0.05 -0.04 3.23 3.24 1a5nC1 TRP 79 HB3 -0.14 0.01 -0.01 -0.04 3.23 3.05 1a5nC1 TRP 79 HD1 -0.83 -0.03 -0.03 -0.04 7.22 6.29 1a5nC1 TRP 79 HE1 -0.10 0.04 -0.02 -0.04 10.20 10.08 1a5nC1 TRP 79 HE3 -0.00 0.01 -0.45 -0.04 7.59 7.11 1a5nC1 TRP 79 HZ2 0.00 0.05 -0.03 -0.04 7.44 7.42 1a5nC1 TRP 79 HZ3 0.01 -0.05 -0.18 -0.04 7.13 6.87 1a5nC1 TRP 79 HH2 0.01 -0.03 -0.13 -0.04 7.19 7.00 1a5nC1 GLY 80 H -0.60 0.36 -0.14 -0.55 8.43 7.50 1a5nC1 GLY 80 HA2 -0.02 0.04 0.26 -0.51 4.01 3.79 1a5nC1 GLY 80 HA3 0.03 0.09 0.43 -0.51 4.01 4.05 1a5nC1 ILE 81 H -0.05 0.20 0.07 -0.55 8.25 7.92 1a5nC1 ILE 81 HA -0.17 0.45 0.99 -0.75 4.18 4.70 1a5nC1 ILE 81 HB -0.04 -0.03 0.28 -0.04 1.89 2.06 1a5nC1 ILE 81 HG12 -0.12 0.05 0.05 -0.04 1.49 1.42 1a5nC1 ILE 81 HG13 -0.12 -0.03 -0.33 -0.04 1.21 0.70 1a5nC1 ILE 81 HG23 -0.06 -0.03 -0.08 -0.04 0.93 0.73 1a5nC1 ILE 81 HD13 -0.05 -0.02 0.03 -0.04 0.88 0.80 1a5nC1 VAL 82 H -0.10 0.38 0.10 -0.55 8.24 8.08 1a5nC1 VAL 82 HA 0.04 0.09 1.07 -0.75 4.13 4.58 1a5nC1 VAL 82 HB 0.12 0.04 -0.03 -0.04 2.12 2.20 1a5nC1 VAL 82 HG13 0.14 -0.04 -0.25 -0.04 0.97 0.77 1a5nC1 VAL 82 HG23 0.22 0.00 -0.23 -0.04 0.95 0.90 1a5nC1 LYS 83 H 0.08 0.57 0.38 -0.55 8.42 8.89 1a5nC1 LYS 83 HA 0.08 0.36 1.02 -0.75 4.32 5.02 1a5nC1 LYS 83 HB2 0.09 0.04 0.09 -0.04 1.87 2.05 1a5nC1 LYS 83 HB3 0.09 -0.18 0.36 -0.04 1.79 2.01 1a5nC1 LYS 83 HG2 0.15 -0.07 -0.01 -0.04 1.46 1.49 1a5nC1 LYS 83 HG3 0.11 -0.08 -0.16 -0.04 1.46 1.28 1a5nC1 LYS 83 HD2 0.10 0.09 -0.24 -0.04 1.69 1.60 1a5nC1 LYS 83 HD3 0.12 0.18 -0.03 -0.04 1.68 1.90 1a5nC1 LYS 83 HE2 0.13 -0.25 -0.09 -0.04 2.99 2.75 1a5nC1 LYS 83 HE3 0.13 0.06 0.04 -0.04 2.99 3.17 1a5nC1 ALA 84 H 0.09 0.83 0.35 -0.55 8.40 9.13 1a5nC1 ALA 84 HA 0.07 -0.03 0.45 -0.75 4.34 4.08 1a5nC1 ALA 84 HB3 0.11 0.05 -0.05 -0.04 1.41 1.48 1a5nC1 ASP 85 H 0.07 0.56 0.34 -0.55 8.40 8.83 1a5nC1 ASP 85 HA 0.08 0.20 0.95 -0.75 4.63 5.11 1a5nC1 ASP 85 HB2 0.06 0.01 0.02 -0.04 2.71 2.76 1a5nC1 ASP 85 HB3 0.06 0.06 -0.02 -0.04 2.70 2.77 1a5nC1 ILE 86 H 0.08 0.56 0.32 -0.55 8.25 8.66 1a5nC1 ILE 86 HA 0.10 0.27 1.07 -0.75 4.18 4.87 1a5nC1 ILE 86 HB 0.08 -0.09 0.07 -0.04 1.89 1.91 1a5nC1 ILE 86 HG12 0.13 0.04 -0.21 -0.04 1.49 1.41 1a5nC1 ILE 86 HG13 0.10 -0.00 -0.22 -0.04 1.21 1.05 1a5nC1 ILE 86 HG23 0.11 0.03 -0.15 -0.04 0.93 0.88 1a5nC1 ILE 86 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.80 1a5nC1 GLY 87 H 0.13 0.75 0.31 -0.55 8.43 9.07 1a5nC1 GLY 87 HA2 0.07 0.27 0.99 -0.51 4.01 4.83 1a5nC1 GLY 87 HA3 0.18 -0.01 0.31 -0.51 4.01 3.98 1a5nC1 VAL 88 H 0.03 0.62 0.33 -0.55 8.24 8.68 1a5nC1 VAL 88 HA 0.12 0.17 0.99 -0.75 4.13 4.65 1a5nC1 VAL 88 HB 0.03 -0.02 0.04 -0.04 2.12 2.14 1a5nC1 VAL 88 HG13 0.05 0.00 -0.32 -0.04 0.97 0.66 1a5nC1 VAL 88 HG23 0.07 -0.00 -0.38 -0.04 0.95 0.59 1a5nC1 LYS 89 H 0.12 0.79 0.26 -0.55 8.42 9.03 1a5nC1 LYS 89 HA -0.02 -0.00 0.94 -0.75 4.32 4.49 1a5nC1 LYS 89 HB2 -0.24 -0.07 -0.12 -0.04 1.87 1.39 1a5nC1 LYS 89 HB3 0.13 0.07 0.05 -0.04 1.79 2.00 1a5nC1 LYS 89 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 1a5nC1 LYS 89 HG3 -0.08 -0.02 0.13 -0.04 1.46 1.45 1a5nC1 LYS 89 HD2 -0.37 0.11 -0.15 -0.04 1.69 1.25 1a5nC1 LYS 89 HD3 -0.27 -0.04 -0.09 -0.04 1.68 1.24 1a5nC1 LYS 89 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 1a5nC1 LYS 89 HE3 -0.07 0.03 0.02 -0.04 2.99 2.93 1a5nC1 ASP 90 H 0.02 0.15 0.17 -0.55 8.40 8.19 1a5nC1 ASP 90 HA 0.05 0.05 0.34 -0.75 4.63 4.33 1a5nC1 ASP 90 HB2 0.07 0.16 -0.04 -0.04 2.71 2.86 1a5nC1 ASP 90 HB3 0.06 0.06 0.22 -0.04 2.70 2.99 1a5nC1 GLY 91 H 0.05 -0.01 -0.25 -0.55 8.43 7.67 1a5nC1 GLY 91 HA2 0.06 0.06 0.07 -0.51 4.01 3.69 1a5nC1 GLY 91 HA3 0.06 0.23 0.48 -0.51 4.01 4.28 1a5nC1 ARG 92 H 0.07 0.36 -0.53 -0.55 8.46 7.81 1a5nC1 ARG 92 HA 0.06 0.10 0.95 -0.75 4.34 4.70 1a5nC1 ARG 92 HB2 0.07 0.01 -0.12 -0.04 1.90 1.83 1a5nC1 ARG 92 HB3 0.06 0.05 -0.25 -0.04 1.80 1.62 1a5nC1 ARG 92 HG2 0.04 -0.03 -0.34 -0.04 1.67 1.30 1a5nC1 ARG 92 HG3 0.04 0.09 -0.38 -0.04 1.67 1.38 1a5nC1 ARG 92 HD2 0.04 -0.08 -0.07 -0.04 3.22 3.07 1a5nC1 ARG 92 HD3 0.04 0.30 -0.15 -0.04 3.22 3.37 1a5nC1 ILE 93 H 0.07 0.79 0.10 -0.55 8.25 8.66 1a5nC1 ILE 93 HA 0.11 0.03 0.50 -0.75 4.18 4.06 1a5nC1 ILE 93 HB 0.06 0.11 0.06 -0.04 1.89 2.08 1a5nC1 ILE 93 HG12 0.10 -0.07 -0.14 -0.04 1.49 1.34 1a5nC1 ILE 93 HG13 0.08 0.04 -0.16 -0.04 1.21 1.13 1a5nC1 ILE 93 HG23 0.07 -0.03 -0.39 -0.04 0.93 0.54 1a5nC1 ILE 93 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.88 1a5nC1 PHE 94 H 0.22 0.48 0.38 -0.55 8.34 8.87 1a5nC1 PHE 94 HA 0.01 0.14 0.67 -0.75 4.62 4.69 1a5nC1 PHE 94 HB2 0.02 -0.04 -0.03 -0.04 3.15 3.05 1a5nC1 PHE 94 HB3 0.02 -0.10 -0.22 -0.04 3.06 2.71 1a5nC1 PHE 94 HD2 0.01 -0.03 -0.13 -0.04 7.28 7.09 1a5nC1 PHE 94 HE2 0.01 0.08 -0.04 -0.04 7.38 7.38 1a5nC1 PHE 94 HZ 0.01 0.02 -0.07 -0.04 7.32 7.23 1a5nC1 ALA 95 H 0.18 0.34 0.21 -0.55 8.40 8.58 1a5nC1 ALA 95 HA -0.09 0.12 0.45 -0.75 4.34 4.07 1a5nC1 ALA 95 HB3 -0.05 0.04 -0.19 -0.04 1.41 1.17 1a5nC1 ILE 96 H -0.02 0.31 0.02 -0.55 8.25 8.01 1a5nC1 ILE 96 HA 0.09 0.24 0.86 -0.75 4.18 4.61 1a5nC1 ILE 96 HB -0.02 -0.00 0.14 -0.04 1.89 1.97 1a5nC1 ILE 96 HG12 0.13 0.04 -0.18 -0.04 1.49 1.43 1a5nC1 ILE 96 HG13 0.02 -0.14 -0.46 -0.04 1.21 0.59 1a5nC1 ILE 96 HG23 0.19 0.00 -0.12 -0.04 0.93 0.96 1a5nC1 ILE 96 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 1a5nC1 GLY 97 H 0.07 0.48 0.05 -0.55 8.43 8.48 1a5nC1 GLY 97 HA2 0.03 0.13 0.40 -0.51 4.01 4.06 1a5nC1 GLY 97 HA3 0.03 0.01 0.42 -0.51 4.01 3.96 1a5nC1 LYS 98 H 0.03 0.21 0.16 -0.55 8.42 8.27 1a5nC1 LYS 98 HA 0.03 0.05 0.88 -0.75 4.32 4.53 1a5nC1 LYS 98 HB2 0.01 0.13 0.07 -0.04 1.87 2.04 1a5nC1 LYS 98 HB3 0.02 0.19 0.23 -0.04 1.79 2.18 1a5nC1 LYS 98 HG2 0.00 -0.13 0.04 -0.04 1.46 1.33 1a5nC1 LYS 98 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 1a5nC1 LYS 98 HD2 0.01 0.14 -0.40 -0.04 1.69 1.40 1a5nC1 LYS 98 HD3 0.02 -0.06 -0.51 -0.04 1.68 1.08 1a5nC1 LYS 98 HE2 -0.01 -0.16 -0.05 -0.04 2.99 2.74 1a5nC1 LYS 98 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 1a5nC1 ALA 99 H 0.04 0.09 0.17 -0.55 8.40 8.15 1a5nC1 ALA 99 HA 0.04 0.23 0.90 -0.75 4.34 4.76 1a5nC1 ALA 99 HB3 0.05 -0.02 0.01 -0.04 1.41 1.40 1a5nC1 GLY 100 H 0.03 0.52 0.35 -0.55 8.43 8.78 1a5nC1 GLY 100 HA2 0.03 0.11 0.38 -0.51 4.01 4.02 1a5nC1 GLY 100 HA3 0.03 0.15 0.63 -0.51 4.01 4.31 1a5nC1 ASN 101 H 0.02 0.23 0.11 -0.55 8.53 8.34 1a5nC1 ASN 101 HA 0.01 0.15 0.87 -0.75 4.76 5.04 1a5nC1 ASN 101 HB2 0.02 -0.00 -0.54 -0.04 2.88 2.32 1a5nC1 ASN 101 HB3 0.02 0.15 0.13 -0.04 2.79 3.04 1a5nC1 ASN 101 HD21 0.01 -0.10 -0.07 -0.04 7.03 6.83 1a5nC1 ASN 101 HD22 0.01 0.46 -0.33 -0.04 7.74 7.85 1a5nC1 PRO 102 HA 0.01 0.24 0.37 -0.51 4.44 4.56 1a5nC1 PRO 102 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1a5nC1 PRO 102 HB3 0.02 0.07 0.07 -0.04 2.02 2.13 1a5nC1 PRO 102 HG2 0.02 0.06 0.02 -0.04 2.03 2.08 1a5nC1 PRO 102 HG3 0.02 0.09 -0.07 -0.04 2.03 2.03 1a5nC1 PRO 102 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 1a5nC1 PRO 102 HD3 0.01 0.26 0.25 -0.04 3.65 4.13 1a5nC1 ASP 103 H 0.01 -0.02 -0.48 -0.55 8.40 7.36 1a5nC1 ASP 103 HA 0.01 0.08 0.50 -0.75 4.63 4.47 1a5nC1 ASP 103 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1a5nC1 ASP 103 HB3 0.01 0.06 -0.01 -0.04 2.70 2.73 1a5nC1 ILE 104 H 0.01 0.16 -0.09 -0.55 8.25 7.79 1a5nC1 ILE 104 HA 0.01 0.22 1.00 -0.75 4.18 4.66 1a5nC1 ILE 104 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 1a5nC1 ILE 104 HG12 0.01 0.04 0.01 -0.04 1.49 1.51 1a5nC1 ILE 104 HG13 0.02 0.04 -0.16 -0.04 1.21 1.07 1a5nC1 ILE 104 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 1a5nC1 ILE 104 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.77 1a5nC1 GLN 105 H 0.01 0.45 0.18 -0.55 8.47 8.57 1a5nC1 GLN 105 HA 0.01 0.25 1.00 -0.75 4.36 4.87 1a5nC1 GLN 105 HB2 0.02 -0.09 -0.02 -0.04 2.15 2.02 1a5nC1 GLN 105 HB3 0.01 0.13 -0.01 -0.04 2.02 2.10 1a5nC1 GLN 105 HG2 0.02 0.08 -0.02 -0.04 2.40 2.44 1a5nC1 GLN 105 HG3 0.02 -0.06 -0.14 -0.04 2.39 2.16 1a5nC1 GLN 105 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1a5nC1 GLN 105 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1a5nC1 PRO 106 HA 0.01 0.11 0.63 -0.51 4.44 4.68 1a5nC1 PRO 106 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 1a5nC1 PRO 106 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1a5nC1 PRO 106 HG2 0.00 0.00 -0.00 -0.04 2.03 1.99 1a5nC1 PRO 106 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 1a5nC1 PRO 106 HD2 0.01 0.09 0.21 -0.04 3.68 3.96 1a5nC1 PRO 106 HD3 0.01 0.23 0.14 -0.04 3.65 3.98 1a5nC1 ASN 107 H 0.00 0.14 0.10 -0.55 8.53 8.22 1a5nC1 ASN 107 HA 0.00 0.03 0.25 -0.75 4.76 4.30 1a5nC1 ASN 107 HB2 -0.01 0.13 -0.16 -0.04 2.88 2.80 1a5nC1 ASN 107 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 1a5nC1 ASN 107 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 1a5nC1 ASN 107 HD22 -0.00 0.03 0.03 -0.04 7.74 7.75 1a5nC1 VAL 108 H 0.01 0.09 -0.56 -0.55 8.24 7.24 1a5nC1 VAL 108 HA 0.02 0.16 0.35 -0.75 4.13 3.90 1a5nC1 VAL 108 HB 0.02 -0.03 -0.17 -0.04 2.12 1.90 1a5nC1 VAL 108 HG13 0.03 0.00 -0.51 -0.04 0.97 0.46 1a5nC1 VAL 108 HG23 0.02 0.01 -0.59 -0.04 0.95 0.34 1a5nC1 THR 109 H 0.04 0.60 0.37 -0.55 8.28 8.74 1a5nC1 THR 109 HA 0.05 0.21 0.86 -0.75 4.39 4.76 1a5nC1 THR 109 HB 0.04 0.00 0.05 -0.04 4.32 4.37 1a5nC1 THR 109 HG23 0.01 0.06 -0.09 -0.04 1.22 1.17 1a5nC1 ILE 110 H 0.07 0.40 0.03 -0.55 8.25 8.20 1a5nC1 ILE 110 HA 0.18 0.25 0.75 -0.75 4.18 4.61 1a5nC1 ILE 110 HB 0.07 -0.12 -0.14 -0.04 1.89 1.66 1a5nC1 ILE 110 HG12 0.23 0.08 -0.29 -0.04 1.49 1.47 1a5nC1 ILE 110 HG13 0.11 -0.08 -0.64 -0.04 1.21 0.56 1a5nC1 ILE 110 HG23 0.07 0.01 -0.21 -0.04 0.93 0.75 1a5nC1 ILE 110 HD13 0.10 -0.04 -0.53 -0.04 0.88 0.37 1a5nC1 PRO 111 HA 0.01 0.28 0.71 -0.51 4.44 4.93 1a5nC1 PRO 111 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1a5nC1 PRO 111 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1a5nC1 PRO 111 HG2 -0.10 -0.17 0.14 -0.04 2.03 1.85 1a5nC1 PRO 111 HG3 -0.00 0.16 0.01 -0.04 2.03 2.16 1a5nC1 PRO 111 HD2 0.08 0.10 0.09 -0.04 3.68 3.91 1a5nC1 PRO 111 HD3 0.09 0.20 -0.30 -0.04 3.65 3.60 1a5nC1 ILE 112 H 0.00 0.56 0.34 -0.55 8.25 8.60 1a5nC1 ILE 112 HA -0.02 0.13 0.76 -0.75 4.18 4.29 1a5nC1 ILE 112 HB 0.02 0.17 0.20 -0.04 1.89 2.24 1a5nC1 ILE 112 HG12 0.00 0.02 -0.14 -0.04 1.49 1.33 1a5nC1 ILE 112 HG13 0.02 -0.04 0.03 -0.04 1.21 1.18 1a5nC1 ILE 112 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 1a5nC1 ILE 112 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 1a5nC1 GLY 113 H -0.03 0.25 0.08 -0.55 8.43 8.18 1a5nC1 GLY 113 HA2 -0.01 0.19 0.81 -0.51 4.01 4.49 1a5nC1 GLY 113 HA3 -0.02 0.06 0.15 -0.51 4.01 3.70 1a5nC1 ALA 114 H -0.01 0.26 0.06 -0.55 8.40 8.16 1a5nC1 ALA 114 HA -0.01 0.09 0.35 -0.75 4.34 4.02 1a5nC1 ALA 114 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1a5nC1 ALA 115 H -0.03 0.01 -0.39 -0.55 8.40 7.45 1a5nC1 ALA 115 HA -0.04 0.16 0.61 -0.75 4.34 4.31 1a5nC1 ALA 115 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 1a5nC1 THR 116 H -0.04 0.39 -0.47 -0.55 8.28 7.61 1a5nC1 THR 116 HA -0.05 0.28 0.74 -0.75 4.39 4.60 1a5nC1 THR 116 HB -0.03 0.02 0.07 -0.04 4.32 4.34 1a5nC1 THR 116 HG23 -0.04 -0.01 -0.33 -0.04 1.22 0.80 1a5nC1 GLU 117 H -0.06 0.84 0.36 -0.55 8.60 9.19 1a5nC1 GLU 117 HA -0.12 0.09 0.73 -0.75 4.29 4.24 1a5nC1 GLU 117 HB2 -0.07 0.02 0.13 -0.04 2.09 2.12 1a5nC1 GLU 117 HB3 -0.06 0.08 0.23 -0.04 1.99 2.19 1a5nC1 GLU 117 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.20 1a5nC1 GLU 117 HG3 -0.09 -0.03 -0.22 -0.04 2.34 1.96 1a5nC1 VAL 118 H -0.22 0.20 0.16 -0.55 8.24 7.82 1a5nC1 VAL 118 HA -0.09 0.22 1.13 -0.75 4.13 4.64 1a5nC1 VAL 118 HB -0.52 -0.01 0.03 -0.04 2.12 1.57 1a5nC1 VAL 118 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.59 1a5nC1 VAL 118 HG23 -0.08 0.02 -0.29 -0.04 0.95 0.55 1a5nC1 ILE 119 H -0.03 0.72 0.34 -0.55 8.25 8.74 1a5nC1 ILE 119 HA -0.04 0.15 0.83 -0.75 4.18 4.37 1a5nC1 ILE 119 HB -0.00 0.01 0.08 -0.04 1.89 1.94 1a5nC1 ILE 119 HG12 -0.03 0.06 -0.04 -0.04 1.49 1.44 1a5nC1 ILE 119 HG13 -0.04 -0.03 -0.34 -0.04 1.21 0.76 1a5nC1 ILE 119 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 1a5nC1 ILE 119 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 1a5nC1 ALA 120 H 0.02 0.22 0.08 -0.55 8.40 8.18 1a5nC1 ALA 120 HA 0.06 0.01 0.80 -0.75 4.34 4.45 1a5nC1 ALA 120 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 1a5nC1 ALA 121 H 0.06 0.39 0.20 -0.55 8.40 8.50 1a5nC1 ALA 121 HA 0.05 0.19 0.77 -0.75 4.34 4.60 1a5nC1 ALA 121 HB3 0.07 -0.01 -0.16 -0.04 1.41 1.26 1a5nC1 GLU 122 H 0.06 -0.06 -0.18 -0.55 8.60 7.87 1a5nC1 GLU 122 HA 0.08 0.34 0.54 -0.75 4.29 4.50 1a5nC1 GLU 122 HB2 0.03 0.01 -0.28 -0.04 2.09 1.80 1a5nC1 GLU 122 HB3 0.09 -0.02 0.05 -0.04 1.99 2.06 1a5nC1 GLU 122 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.29 1a5nC1 GLU 122 HG3 -0.02 0.14 -0.01 -0.04 2.34 2.41 1a5nC1 GLY 123 H 0.07 0.21 0.27 -0.55 8.43 8.44 1a5nC1 GLY 123 HA2 0.05 -0.07 0.40 -0.51 4.01 3.88 1a5nC1 GLY 123 HA3 0.04 0.10 0.51 -0.51 4.01 4.15 1a5nC1 LYS 124 H 0.08 0.58 -0.11 -0.55 8.42 8.41 1a5nC1 LYS 124 HA 0.12 0.17 1.05 -0.75 4.32 4.91 1a5nC1 LYS 124 HB2 0.09 0.04 -0.02 -0.04 1.87 1.94 1a5nC1 LYS 124 HB3 0.12 -0.05 0.04 -0.04 1.79 1.86 1a5nC1 LYS 124 HG2 0.06 0.12 -0.42 -0.04 1.46 1.18 1a5nC1 LYS 124 HG3 0.06 -0.03 -0.12 -0.04 1.46 1.33 1a5nC1 LYS 124 HD2 0.11 -0.08 -0.38 -0.04 1.69 1.30 1a5nC1 LYS 124 HD3 0.09 0.05 -0.18 -0.04 1.68 1.60 1a5nC1 LYS 124 HE2 0.03 -0.02 -0.12 -0.04 2.99 2.85 1a5nC1 LYS 124 HE3 0.05 -0.07 -0.09 -0.04 2.99 2.83 1a5nC1 ILE 125 H 0.23 0.66 0.38 -0.55 8.25 8.97 1a5nC1 ILE 125 HA 0.11 0.29 0.94 -0.75 4.18 4.77 1a5nC1 ILE 125 HB 0.32 -0.08 0.09 -0.04 1.89 2.17 1a5nC1 ILE 125 HG12 -0.05 0.06 -0.07 -0.04 1.49 1.39 1a5nC1 ILE 125 HG13 0.03 -0.01 -0.17 -0.04 1.21 1.02 1a5nC1 ILE 125 HG23 0.10 0.01 -0.13 -0.04 0.93 0.87 1a5nC1 ILE 125 HD13 -0.32 -0.02 -0.07 -0.04 0.88 0.43 1a5nC1 VAL 126 H 0.15 0.58 0.24 -0.55 8.24 8.66 1a5nC1 VAL 126 HA 0.22 0.35 1.14 -0.75 4.13 5.09 1a5nC1 VAL 126 HB 0.12 -0.07 -0.04 -0.04 2.12 2.09 1a5nC1 VAL 126 HG13 0.11 -0.00 -0.18 -0.04 0.97 0.85 1a5nC1 VAL 126 HG23 0.10 -0.01 -0.20 -0.04 0.95 0.80 1a5nC1 THR 127 H 0.25 0.60 0.37 -0.55 8.28 8.96 1a5nC1 THR 127 HA 0.20 0.12 0.86 -0.75 4.39 4.82 1a5nC1 THR 127 HB 0.35 -0.00 0.21 -0.04 4.32 4.84 1a5nC1 THR 127 HG23 0.47 0.00 -0.17 -0.04 1.22 1.49 1a5nC1 ALA 128 H 0.18 0.07 0.17 -0.55 8.40 8.27 1a5nC1 ALA 128 HA 0.14 0.21 0.66 -0.75 4.34 4.60 1a5nC1 ALA 128 HB3 0.15 -0.04 -0.05 -0.04 1.41 1.43 1a5nC1 GLY 129 H 0.13 0.27 0.16 -0.55 8.43 8.44 1a5nC1 GLY 129 HA2 0.16 0.19 0.55 -0.51 4.01 4.40 1a5nC1 GLY 129 HA3 0.11 -0.04 0.27 -0.51 4.01 3.85 1a5nC1 GLY 130 H 0.22 0.78 0.48 -0.55 8.43 9.36 1a5nC1 GLY 130 HA2 0.36 0.29 0.62 -0.51 4.01 4.76 1a5nC1 GLY 130 HA3 0.28 -0.05 0.38 -0.51 4.01 4.11 1a5nC1 ILE 131 H 0.20 0.64 0.29 -0.55 8.25 8.83 1a5nC1 ILE 131 HA 0.09 0.17 0.95 -0.75 4.18 4.65 1a5nC1 ILE 131 HB 0.08 0.04 0.02 -0.04 1.89 1.99 1a5nC1 ILE 131 HG12 0.09 -0.01 -0.19 -0.04 1.49 1.34 1a5nC1 ILE 131 HG13 0.11 0.10 -0.33 -0.04 1.21 1.05 1a5nC1 ILE 131 HG23 0.02 -0.03 -0.36 -0.04 0.93 0.52 1a5nC1 ILE 131 HD13 0.05 0.01 -0.14 -0.04 0.88 0.75 1a5nC1 ASP 132 H 0.05 0.61 0.23 -0.55 8.40 8.75 1a5nC1 ASP 132 HA 0.05 0.16 0.87 -0.75 4.63 4.95 1a5nC1 ASP 132 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 1a5nC1 ASP 132 HB3 -0.02 0.01 0.18 -0.04 2.70 2.83 1a5nC1 THR 133 H 0.08 0.24 0.14 -0.55 8.28 8.18 1a5nC1 THR 133 HA -0.05 0.19 0.84 -0.75 4.39 4.60 1a5nC1 THR 133 HB -0.05 0.02 0.07 -0.04 4.32 4.31 1a5nC1 THR 133 HG23 -0.02 0.05 -0.23 -0.04 1.22 0.98 1a5nC1 HIS 134 H 0.03 -0.03 -0.31 -0.55 8.41 7.56 1a5nC1 HIS 134 HA -0.22 0.27 0.66 -0.75 4.63 4.59 1a5nC1 HIS 134 HB2 -0.26 0.10 -0.24 -0.04 3.26 2.82 1a5nC1 HIS 134 HB3 -0.18 -0.29 0.09 -0.04 3.20 2.78 1a5nC1 HIS 134 HD2 -0.88 -0.07 -0.14 -0.04 6.97 5.84 1a5nC1 HIS 134 HE1 0.08 0.11 -0.13 -0.04 7.75 7.76 1a5nC1 ILE 135 H -0.14 0.62 0.15 -0.55 8.25 8.32 1a5nC1 ILE 135 HA -0.19 -0.06 0.79 -0.75 4.18 3.97 1a5nC1 ILE 135 HB -0.57 0.07 -0.33 -0.04 1.89 1.01 1a5nC1 ILE 135 HG12 -0.18 -0.04 -0.18 -0.04 1.49 1.05 1a5nC1 ILE 135 HG13 -0.35 0.06 -0.15 -0.04 1.21 0.73 1a5nC1 ILE 135 HG23 -1.49 -0.01 -0.39 -0.04 0.93 -1.00 1a5nC1 ILE 135 HD13 -0.24 -0.02 -0.08 -0.04 0.88 0.49 1a5nC1 HIS 136 H -0.08 0.16 0.09 -0.55 8.41 8.03 1a5nC1 HIS 136 HA -0.07 0.28 0.82 -0.75 4.63 4.91 1a5nC1 HIS 136 HB2 -0.06 0.20 0.15 -0.04 3.26 3.52 1a5nC1 HIS 136 HB3 0.01 0.12 -0.03 -0.04 3.20 3.25 1a5nC1 HIS 136 HD2 0.03 -0.22 -0.38 -0.04 6.97 6.35 1a5nC1 HIS 136 HE1 0.05 0.05 -0.83 -0.04 7.75 6.97 1a5nC1 TRP 137 H 0.10 0.54 -0.23 -0.55 7.97 7.84 1a5nC1 TRP 137 HA 0.06 0.05 0.43 -0.75 4.62 4.41 1a5nC1 TRP 137 HB2 0.03 -0.06 -0.32 -0.04 3.23 2.84 1a5nC1 TRP 137 HB3 0.03 0.02 -0.23 -0.04 3.23 3.02 1a5nC1 TRP 137 HD1 0.02 -0.15 -0.44 -0.04 7.22 6.61 1a5nC1 TRP 137 HE1 0.03 0.10 -0.37 -0.04 10.20 9.93 1a5nC1 TRP 137 HE3 0.04 0.02 -0.17 -0.04 7.59 7.43 1a5nC1 TRP 137 HZ2 0.04 0.15 -0.21 -0.04 7.44 7.37 1a5nC1 TRP 137 HZ3 0.03 -0.09 -0.12 -0.04 7.13 6.91 1a5nC1 TRP 137 HH2 0.04 0.05 -0.17 -0.04 7.19 7.06 1a5nC1 ILE 138 H 0.14 0.50 0.08 -0.55 8.25 8.43 1a5nC1 ILE 138 HA 0.12 0.13 0.33 -0.75 4.18 4.00 1a5nC1 ILE 138 HB 0.09 -0.02 0.04 -0.04 1.89 1.96 1a5nC1 ILE 138 HG12 0.18 -0.06 -0.24 -0.04 1.49 1.33 1a5nC1 ILE 138 HG13 0.14 0.01 -0.30 -0.04 1.21 1.03 1a5nC1 ILE 138 HG23 0.14 -0.02 -0.14 -0.04 0.93 0.87 1a5nC1 ILE 138 HD13 0.06 0.03 -0.00 -0.04 0.88 0.92 1a5nC1 CYS 139 H 0.19 0.21 0.05 -0.55 8.50 8.39 1a5nC1 CYS 139 HA 0.12 0.24 0.58 -0.75 4.58 4.77 1a5nC1 CYS 139 HB2 0.08 0.00 0.10 -0.04 2.97 3.11 1a5nC1 CYS 139 HB3 0.08 0.16 -0.18 -0.04 2.97 2.99 1a5nC1 PRO 140 HA 0.19 0.14 0.56 -0.51 4.44 4.82 1a5nC1 PRO 140 HB2 0.04 0.09 -0.00 -0.04 2.28 2.37 1a5nC1 PRO 140 HB3 0.01 0.10 0.03 -0.04 2.02 2.13 1a5nC1 PRO 140 HG2 0.05 0.01 0.05 -0.04 2.03 2.10 1a5nC1 PRO 140 HG3 0.03 0.11 0.04 -0.04 2.03 2.17 1a5nC1 PRO 140 HD2 0.07 0.11 0.21 -0.04 3.68 4.04 1a5nC1 PRO 140 HD3 0.08 0.20 0.01 -0.04 3.65 3.90 1a5nC1 GLN 141 H 0.09 0.12 -0.26 -0.55 8.47 7.88 1a5nC1 GLN 141 HA 0.07 0.15 0.34 -0.75 4.36 4.16 1a5nC1 GLN 141 HB2 0.05 -0.01 -0.03 -0.04 2.15 2.12 1a5nC1 GLN 141 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1a5nC1 GLN 141 HG2 0.03 0.05 0.01 -0.04 2.40 2.44 1a5nC1 GLN 141 HG3 0.04 0.06 0.00 -0.04 2.39 2.45 1a5nC1 GLN 141 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 1a5nC1 GLN 141 HE22 0.03 0.05 -0.00 -0.04 7.69 7.73 1a5nC1 GLN 142 H 0.15 0.27 -0.60 -0.55 8.47 7.74 1a5nC1 GLN 142 HA 0.04 0.02 0.39 -0.75 4.36 4.05 1a5nC1 GLN 142 HB2 0.16 0.14 -0.01 -0.04 2.15 2.41 1a5nC1 GLN 142 HB3 -0.03 -0.04 -0.05 -0.04 2.02 1.86 1a5nC1 GLN 142 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.30 1a5nC1 GLN 142 HG3 0.08 0.02 0.03 -0.04 2.39 2.48 1a5nC1 GLN 142 HE21 -0.03 0.31 -0.00 -0.04 6.97 7.21 1a5nC1 GLN 142 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.58 1a5nC1 ALA 143 H 0.22 0.40 -0.26 -0.55 8.40 8.21 1a5nC1 ALA 143 HA 0.17 0.06 0.30 -0.75 4.34 4.12 1a5nC1 ALA 143 HB3 0.20 0.05 0.00 -0.04 1.41 1.63 1a5nC1 GLU 144 H 0.08 0.18 -0.28 -0.55 8.60 8.03 1a5nC1 GLU 144 HA 0.04 0.13 0.35 -0.75 4.29 4.06 1a5nC1 GLU 144 HB2 0.04 0.03 0.06 -0.04 2.09 2.19 1a5nC1 GLU 144 HB3 0.04 0.06 0.10 -0.04 1.99 2.14 1a5nC1 GLU 144 HG2 0.03 -0.02 -0.22 -0.04 2.34 2.09 1a5nC1 GLU 144 HG3 0.03 0.02 -0.02 -0.04 2.34 2.32 1a5nC1 GLU 145 H 0.03 0.30 -0.19 -0.55 8.60 8.19 1a5nC1 GLU 145 HA -0.01 0.06 0.31 -0.75 4.29 3.90 1a5nC1 GLU 145 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 1a5nC1 GLU 145 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 1a5nC1 GLU 145 HG2 -0.02 -0.10 -0.03 -0.04 2.34 2.15 1a5nC1 GLU 145 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.20 1a5nC1 ALA 146 H 0.02 0.56 -0.22 -0.55 8.40 8.21 1a5nC1 ALA 146 HA -0.01 0.00 0.35 -0.75 4.34 3.93 1a5nC1 ALA 146 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1a5nC1 LEU 147 H 0.03 0.57 -0.17 -0.55 8.37 8.24 1a5nC1 LEU 147 HA 0.02 0.24 0.43 -0.75 4.35 4.28 1a5nC1 LEU 147 HB2 0.04 0.08 0.05 -0.04 1.64 1.77 1a5nC1 LEU 147 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 1a5nC1 LEU 147 HG 0.00 -0.07 -0.24 -0.04 1.64 1.30 1a5nC1 LEU 147 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1a5nC1 LEU 147 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.72 1a5nC1 VAL 148 H -0.05 0.57 -0.19 -0.55 8.24 8.02 1a5nC1 VAL 148 HA -0.19 0.01 0.30 -0.75 4.13 3.50 1a5nC1 VAL 148 HB -0.17 0.11 0.11 -0.04 2.12 2.13 1a5nC1 VAL 148 HG13 -0.91 -0.02 -0.08 -0.04 0.97 -0.07 1a5nC1 VAL 148 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.81 1a5nC1 SER 149 H -0.05 0.26 -0.42 -0.55 8.46 7.70 1a5nC1 SER 149 HA 0.01 0.16 0.49 -0.75 4.49 4.40 1a5nC1 SER 149 HB2 0.04 -0.04 0.11 -0.04 3.95 4.01 1a5nC1 SER 149 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 1a5nC1 GLY 150 H -0.03 0.39 -0.36 -0.55 8.43 7.89 1a5nC1 GLY 150 HA2 -0.08 0.06 0.19 -0.51 4.01 3.68 1a5nC1 GLY 150 HA3 0.10 0.11 0.78 -0.51 4.01 4.50 1a5nC1 VAL 151 H 0.03 0.56 0.08 -0.55 8.24 8.36 1a5nC1 VAL 151 HA 0.11 0.00 0.80 -0.75 4.13 4.29 1a5nC1 VAL 151 HB 0.03 0.05 0.02 -0.04 2.12 2.18 1a5nC1 VAL 151 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.71 1a5nC1 VAL 151 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1a5nC1 THR 152 H 0.11 0.38 0.12 -0.55 8.28 8.34 1a5nC1 THR 152 HA 0.07 0.25 0.96 -0.75 4.39 4.92 1a5nC1 THR 152 HB 0.08 -0.02 0.15 -0.04 4.32 4.49 1a5nC1 THR 152 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 1a5nC1 THR 153 H 0.11 0.37 0.14 -0.55 8.28 8.35 1a5nC1 THR 153 HA 0.17 0.26 1.01 -0.75 4.39 5.07 1a5nC1 THR 153 HB 0.10 -0.05 0.06 -0.04 4.32 4.39 1a5nC1 THR 153 HG23 0.14 -0.00 -0.30 -0.04 1.22 1.02 1a5nC1 MET 154 H 0.21 0.93 0.25 -0.55 8.47 9.31 1a5nC1 MET 154 HA 0.06 0.18 0.99 -0.75 4.52 5.00 1a5nC1 MET 154 HB2 0.41 0.06 -0.01 -0.04 2.15 2.57 1a5nC1 MET 154 HB3 -0.00 -0.09 -0.11 -0.04 2.03 1.78 1a5nC1 MET 154 HG2 0.02 -0.06 -0.14 -0.04 2.63 2.41 1a5nC1 MET 154 HG3 0.13 -0.00 -0.72 -0.04 2.56 1.92 1a5nC1 MET 154 HE3 -0.18 -0.03 -0.26 -0.04 2.10 1.59 1a5nC1 VAL 155 H 0.00 0.73 0.33 -0.55 8.24 8.75 1a5nC1 VAL 155 HA 0.14 0.34 1.04 -0.75 4.13 4.89 1a5nC1 VAL 155 HB -0.16 -0.08 0.06 -0.04 2.12 1.90 1a5nC1 VAL 155 HG13 -0.22 0.01 -0.23 -0.04 0.97 0.49 1a5nC1 VAL 155 HG23 -0.09 -0.00 -0.23 -0.04 0.95 0.59 1a5nC1 GLY 156 H 0.18 0.64 0.29 -0.55 8.43 8.99 1a5nC1 GLY 156 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 1a5nC1 GLY 156 HA3 -0.16 0.09 0.57 -0.51 4.01 4.00 1a5nC1 GLY 157 H -0.05 0.52 0.23 -0.55 8.43 8.58 1a5nC1 GLY 157 HA2 0.41 0.14 0.59 -0.51 4.01 4.64 1a5nC1 GLY 157 HA3 0.15 0.11 0.02 -0.51 4.01 3.78 1a5nC1 GLY 158 H 0.19 0.27 -0.03 -0.55 8.43 8.31 1a5nC1 GLY 158 HA2 0.10 0.17 0.29 -0.51 4.01 4.06 1a5nC1 GLY 158 HA3 0.21 0.12 0.69 -0.51 4.01 4.52 1a5nC1 THR 159 H 0.02 0.11 0.25 -0.55 8.28 8.11 1a5nC1 THR 159 HA 0.02 0.23 0.87 -0.75 4.39 4.75 1a5nC1 THR 159 HB -0.29 0.02 0.16 -0.04 4.32 4.17 1a5nC1 THR 159 HG23 -0.46 0.01 -0.12 -0.04 1.22 0.60 1a5nC1 GLY 160 H 0.08 0.26 0.25 -0.55 8.43 8.47 1a5nC1 GLY 160 HA2 0.09 0.10 0.14 -0.51 4.01 3.83 1a5nC1 GLY 160 HA3 0.05 0.18 0.85 -0.51 4.01 4.58 1a5nC1 PRO 161 HA -0.08 0.10 0.56 -0.51 4.44 4.50 1a5nC1 PRO 161 HB2 0.13 -0.02 0.23 -0.04 2.28 2.58 1a5nC1 PRO 161 HB3 0.14 0.05 0.15 -0.04 2.02 2.32 1a5nC1 PRO 161 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 1a5nC1 PRO 161 HG3 0.06 0.01 0.14 -0.04 2.03 2.20 1a5nC1 PRO 161 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 1a5nC1 PRO 161 HD3 0.07 0.37 0.30 -0.04 3.65 4.35 1a5nC1 ALA 162 H -0.24 0.55 0.11 -0.55 8.40 8.27 1a5nC1 ALA 162 HA -0.13 0.21 0.81 -0.75 4.34 4.48 1a5nC1 ALA 162 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.27 1a5nC1 ALA 163 H -0.07 0.19 0.16 -0.55 8.40 8.13 1a5nC1 ALA 163 HA 0.03 0.13 0.34 -0.75 4.34 4.09 1a5nC1 ALA 163 HB3 -0.02 0.02 0.11 -0.04 1.41 1.49 1a5nC1 GLY 164 H -0.00 0.07 -0.13 -0.55 8.43 7.81 1a5nC1 GLY 164 HA2 -0.17 0.07 0.37 -0.51 4.01 3.77 1a5nC1 GLY 164 HA3 0.25 0.04 0.29 -0.51 4.01 4.08 1a5nC1 THR 165 H -0.02 0.04 -0.15 -0.55 8.28 7.61 1a5nC1 THR 165 HA 0.12 0.23 0.52 -0.75 4.39 4.50 1a5nC1 THR 165 HB -0.06 0.18 0.23 -0.04 4.32 4.62 1a5nC1 THR 165 HG23 0.14 0.08 -0.14 -0.04 1.22 1.26 1a5nC1 HIS 166 H -0.12 0.40 -0.12 -0.55 8.41 8.03 1a5nC1 HIS 166 HA -0.03 0.04 0.41 -0.75 4.63 4.30 1a5nC1 HIS 166 HB2 -0.04 0.07 0.15 -0.04 3.26 3.40 1a5nC1 HIS 166 HB3 -0.06 0.01 -0.02 -0.04 3.20 3.09 1a5nC1 HIS 166 HD2 -0.02 -0.08 -0.15 -0.04 6.97 6.67 1a5nC1 HIS 166 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1a5nC1 ALA 167 H 0.02 0.33 -0.19 -0.55 8.40 8.00 1a5nC1 ALA 167 HA -0.01 0.15 0.61 -0.75 4.34 4.34 1a5nC1 ALA 167 HB3 -0.16 -0.04 0.06 -0.04 1.41 1.23 1a5nC1 THR 168 H 0.03 0.51 0.08 -0.55 8.28 8.36 1a5nC1 THR 168 HA -0.20 0.21 0.91 -0.75 4.39 4.55 1a5nC1 THR 168 HB -0.01 -0.11 -0.08 -0.04 4.32 4.08 1a5nC1 THR 168 HG23 -0.94 -0.01 -0.25 -0.04 1.22 -0.02 1a5nC1 THR 169 H -0.02 0.12 -0.07 -0.55 8.28 7.76 1a5nC1 THR 169 HA -0.27 0.32 0.71 -0.75 4.39 4.39 1a5nC1 THR 169 HB -0.10 -0.08 0.15 -0.04 4.32 4.25 1a5nC1 THR 169 HG23 -0.64 0.06 -0.23 -0.04 1.22 0.37 1a5nC1 CYS 170 H 0.09 0.40 -0.56 -0.55 8.50 7.88 1a5nC1 CYS 170 HA 0.06 0.32 0.73 -0.75 4.58 4.94 1a5nC1 CYS 170 HB2 0.20 -0.01 -0.18 -0.04 2.97 2.94 1a5nC1 CYS 170 HB3 -0.05 -0.09 -0.33 -0.04 2.97 2.46 1a5nC1 THR 171 H 0.05 0.59 0.16 -0.55 8.28 8.53 1a5nC1 THR 171 HA 0.03 0.14 0.63 -0.75 4.39 4.44 1a5nC1 THR 171 HB 0.06 -0.01 0.17 -0.04 4.32 4.49 1a5nC1 THR 171 HG23 0.08 0.04 -0.20 -0.04 1.22 1.10 1a5nC1 PRO 172 HA -0.08 -0.09 0.62 -0.51 4.44 4.38 1a5nC1 PRO 172 HB2 0.03 0.02 0.13 -0.04 2.28 2.42 1a5nC1 PRO 172 HB3 -0.18 0.04 0.05 -0.04 2.02 1.89 1a5nC1 PRO 172 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 1a5nC1 PRO 172 HG3 -0.16 0.00 -0.13 -0.04 2.03 1.71 1a5nC1 PRO 172 HD2 -0.12 0.09 0.11 -0.04 3.68 3.72 1a5nC1 PRO 172 HD3 -0.02 0.56 -0.00 -0.04 3.65 4.15 1a5nC1 GLY 173 H -0.01 0.09 0.25 -0.55 8.43 8.22 1a5nC1 GLY 173 HA2 0.03 0.09 0.44 -0.51 4.01 4.06 1a5nC1 GLY 173 HA3 0.08 0.06 0.33 -0.51 4.01 3.97 1a5nC1 PRO 174 HA 0.04 0.11 0.36 -0.51 4.44 4.43 1a5nC1 PRO 174 HB2 0.09 -0.02 0.10 -0.04 2.28 2.41 1a5nC1 PRO 174 HB3 0.04 0.13 0.07 -0.04 2.02 2.22 1a5nC1 PRO 174 HG2 0.03 0.06 0.04 -0.04 2.03 2.13 1a5nC1 PRO 174 HG3 0.03 0.13 -0.04 -0.04 2.03 2.10 1a5nC1 PRO 174 HD2 0.06 0.12 0.18 -0.04 3.68 4.00 1a5nC1 PRO 174 HD3 0.03 0.10 0.21 -0.04 3.65 3.94 1a5nC1 TRP 175 H 0.24 0.10 -0.10 -0.55 7.97 7.66 1a5nC1 TRP 175 HA -0.07 0.13 0.43 -0.75 4.62 4.35 1a5nC1 TRP 175 HB2 -0.09 -0.01 0.11 -0.04 3.23 3.19 1a5nC1 TRP 175 HB3 -0.20 -0.02 0.08 -0.04 3.23 3.05 1a5nC1 TRP 175 HD1 -0.08 0.01 0.01 -0.04 7.22 7.12 1a5nC1 TRP 175 HE1 -0.08 0.03 -0.00 -0.04 10.20 10.10 1a5nC1 TRP 175 HE3 -1.10 -0.02 -0.18 -0.04 7.59 6.25 1a5nC1 TRP 175 HZ2 -0.10 0.02 -0.01 -0.04 7.44 7.31 1a5nC1 TRP 175 HZ3 -0.71 0.01 -0.03 -0.04 7.13 6.36 1a5nC1 TRP 175 HH2 -0.13 0.02 -0.01 -0.04 7.19 7.03 1a5nC1 TYR 176 H 0.33 0.19 -0.08 -0.55 8.29 8.19 1a5nC1 TYR 176 HA -0.01 0.05 0.48 -0.75 4.56 4.32 1a5nC1 TYR 176 HB2 0.14 0.34 0.07 -0.04 3.06 3.56 1a5nC1 TYR 176 HB3 0.08 -0.03 -0.09 -0.04 2.98 2.89 1a5nC1 TYR 176 HD2 0.14 0.07 0.08 -0.04 7.15 7.40 1a5nC1 TYR 176 HE2 0.18 0.02 0.02 -0.04 6.85 7.02 1a5nC1 ILE 177 H 0.11 0.60 -0.27 -0.55 8.25 8.15 1a5nC1 ILE 177 HA 0.03 -0.00 0.30 -0.75 4.18 3.76 1a5nC1 ILE 177 HB 0.02 0.03 -0.02 -0.04 1.89 1.88 1a5nC1 ILE 177 HG12 0.05 -0.03 -0.11 -0.04 1.49 1.36 1a5nC1 ILE 177 HG13 0.07 0.19 -0.24 -0.04 1.21 1.19 1a5nC1 ILE 177 HG23 0.01 0.00 -0.30 -0.04 0.93 0.60 1a5nC1 ILE 177 HD13 0.03 -0.05 -0.15 -0.04 0.88 0.67 1a5nC1 SER 178 H -0.08 0.61 -0.12 -0.55 8.46 8.32 1a5nC1 SER 178 HA -0.10 0.05 0.36 -0.75 4.49 4.05 1a5nC1 SER 178 HB2 -0.30 0.06 0.18 -0.04 3.95 3.85 1a5nC1 SER 178 HB3 -0.18 -0.02 0.05 -0.04 3.93 3.74 1a5nC1 ARG 179 H -0.36 0.49 -0.17 -0.55 8.46 7.87 1a5nC1 ARG 179 HA -0.33 0.03 0.44 -0.75 4.34 3.73 1a5nC1 ARG 179 HB2 -0.60 0.11 0.22 -0.04 1.90 1.60 1a5nC1 ARG 179 HB3 -0.22 -0.00 0.01 -0.04 1.80 1.55 1a5nC1 ARG 179 HG2 -0.66 -0.05 0.02 -0.04 1.67 0.94 1a5nC1 ARG 179 HG3 -0.40 -0.01 0.07 -0.04 1.67 1.28 1a5nC1 ARG 179 HD2 -2.29 0.06 0.01 -0.04 3.22 0.96 1a5nC1 ARG 179 HD3 -1.24 -0.05 0.00 -0.04 3.22 1.89 1a5nC1 MET 180 H -0.09 0.63 -0.12 -0.55 8.47 8.34 1a5nC1 MET 180 HA -0.14 -0.01 0.46 -0.75 4.52 4.07 1a5nC1 MET 180 HB2 -0.06 0.10 0.15 -0.04 2.15 2.31 1a5nC1 MET 180 HB3 -0.17 -0.07 -0.00 -0.04 2.03 1.74 1a5nC1 MET 180 HG2 0.04 0.12 0.11 -0.04 2.63 2.86 1a5nC1 MET 180 HG3 -0.01 0.09 0.11 -0.04 2.56 2.71 1a5nC1 MET 180 HE3 -0.24 -0.00 -0.17 -0.04 2.10 1.65 1a5nC1 LEU 181 H -0.10 0.59 -0.13 -0.55 8.37 8.19 1a5nC1 LEU 181 HA -0.09 0.00 0.39 -0.75 4.35 3.90 1a5nC1 LEU 181 HB2 -0.09 0.12 0.14 -0.04 1.64 1.77 1a5nC1 LEU 181 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 1a5nC1 LEU 181 HG -0.04 0.08 -0.04 -0.04 1.64 1.60 1a5nC1 LEU 181 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1a5nC1 LEU 181 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1a5nC1 GLN 182 H -0.13 0.42 -0.28 -0.55 8.47 7.93 1a5nC1 GLN 182 HA -0.10 0.05 0.45 -0.75 4.36 4.01 1a5nC1 GLN 182 HB2 -0.14 0.08 0.17 -0.04 2.15 2.21 1a5nC1 GLN 182 HB3 -0.10 -0.05 0.02 -0.04 2.02 1.85 1a5nC1 GLN 182 HG2 -0.10 0.09 -0.01 -0.04 2.40 2.33 1a5nC1 GLN 182 HG3 -0.13 0.16 0.09 -0.04 2.39 2.46 1a5nC1 GLN 182 HE21 -0.10 -0.11 0.03 -0.04 6.97 6.75 1a5nC1 GLN 182 HE22 -0.09 0.45 0.12 -0.04 7.69 8.13 1a5nC1 ALA 183 H -0.13 0.49 -0.04 -0.55 8.40 8.17 1a5nC1 ALA 183 HA -0.08 0.01 0.43 -0.75 4.34 3.94 1a5nC1 ALA 183 HB3 -0.13 -0.00 0.08 -0.04 1.41 1.32 1a5nC1 ALA 184 H -0.16 0.49 -0.39 -0.55 8.40 7.80 1a5nC1 ALA 184 HA -0.21 -0.06 0.32 -0.75 4.34 3.64 1a5nC1 ALA 184 HB3 -0.15 0.07 0.06 -0.04 1.41 1.34 1a5nC1 ASP 185 H -0.07 0.36 -0.38 -0.55 8.40 7.75 1a5nC1 ASP 185 HA 0.02 0.06 0.34 -0.75 4.63 4.30 1a5nC1 ASP 185 HB2 -0.04 0.23 0.07 -0.04 2.71 2.94 1a5nC1 ASP 185 HB3 0.07 -0.05 -0.07 -0.04 2.70 2.61 1a5nC1 SER 186 H -0.02 0.44 -0.46 -0.55 8.46 7.87 1a5nC1 SER 186 HA 0.03 0.08 0.68 -0.75 4.49 4.53 1a5nC1 SER 186 HB2 -0.03 0.11 0.05 -0.04 3.95 4.03 1a5nC1 SER 186 HB3 -0.01 -0.11 0.11 -0.04 3.93 3.88 1a5nC1 LEU 187 H -0.03 0.56 -0.24 -0.55 8.37 8.12 1a5nC1 LEU 187 HA 0.00 0.12 0.83 -0.75 4.35 4.55 1a5nC1 LEU 187 HB2 -0.05 0.15 0.12 -0.04 1.64 1.82 1a5nC1 LEU 187 HB3 0.03 -0.12 0.01 -0.04 1.64 1.51 1a5nC1 LEU 187 HG -0.12 0.10 -0.07 -0.04 1.64 1.50 1a5nC1 LEU 187 HD13 -0.30 -0.04 -0.07 -0.04 0.93 0.47 1a5nC1 LEU 187 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 1a5nC1 PRO 188 HA 0.02 0.22 0.42 -0.51 4.44 4.60 1a5nC1 PRO 188 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 1a5nC1 PRO 188 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1a5nC1 PRO 188 HG2 0.05 -0.01 -0.14 -0.04 2.03 1.89 1a5nC1 PRO 188 HG3 0.03 -0.02 -0.01 -0.04 2.03 1.99 1a5nC1 PRO 188 HD2 0.04 -0.04 0.15 -0.04 3.68 3.79 1a5nC1 PRO 188 HD3 0.01 0.26 0.17 -0.04 3.65 4.05 1a5nC1 VAL 189 H 0.06 0.22 -0.58 -0.55 8.24 7.39 1a5nC1 VAL 189 HA 0.08 0.24 0.92 -0.75 4.13 4.61 1a5nC1 VAL 189 HB 0.14 0.04 -0.22 -0.04 2.12 2.04 1a5nC1 VAL 189 HG13 0.09 -0.03 -0.24 -0.04 0.97 0.76 1a5nC1 VAL 189 HG23 0.21 -0.05 -0.25 -0.04 0.95 0.81 1a5nC1 ASN 190 H 0.12 0.60 0.41 -0.55 8.53 9.11 1a5nC1 ASN 190 HA 0.03 0.18 0.74 -0.75 4.76 4.96 1a5nC1 ASN 190 HB2 0.29 -0.15 0.16 -0.04 2.88 3.13 1a5nC1 ASN 190 HB3 0.27 0.03 0.05 -0.04 2.79 3.09 1a5nC1 ASN 190 HD21 0.10 -0.02 -0.01 -0.04 7.03 7.06 1a5nC1 ASN 190 HD22 0.18 -0.09 -0.08 -0.04 7.74 7.71 1a5nC1 ILE 191 H 0.08 0.58 0.43 -0.55 8.25 8.79 1a5nC1 ILE 191 HA 0.29 0.33 1.09 -0.75 4.18 5.13 1a5nC1 ILE 191 HB 0.03 0.04 0.08 -0.04 1.89 2.00 1a5nC1 ILE 191 HG12 0.34 -0.01 -0.16 -0.04 1.49 1.63 1a5nC1 ILE 191 HG13 0.12 0.18 -0.57 -0.04 1.21 0.90 1a5nC1 ILE 191 HG23 0.08 -0.03 -0.17 -0.04 0.93 0.77 1a5nC1 ILE 191 HD13 -0.26 -0.03 -0.08 -0.04 0.88 0.48 1a5nC1 GLY 192 H 0.27 0.49 0.31 -0.55 8.43 8.95 1a5nC1 GLY 192 HA2 0.22 0.22 0.77 -0.51 4.01 4.71 1a5nC1 GLY 192 HA3 0.19 0.02 0.34 -0.51 4.01 4.05 1a5nC1 LEU 193 H 0.12 0.25 0.19 -0.55 8.37 8.38 1a5nC1 LEU 193 HA 0.20 0.40 1.08 -0.75 4.35 5.28 1a5nC1 LEU 193 HB2 0.07 -0.02 0.02 -0.04 1.64 1.66 1a5nC1 LEU 193 HB3 0.09 -0.01 0.07 -0.04 1.64 1.75 1a5nC1 LEU 193 HG 0.03 0.01 -0.14 -0.04 1.64 1.50 1a5nC1 LEU 193 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1a5nC1 LEU 193 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1a5nC1 LEU 194 H 0.13 0.41 0.26 -0.55 8.37 8.62 1a5nC1 LEU 194 HA 0.07 0.20 0.83 -0.75 4.35 4.69 1a5nC1 LEU 194 HB2 0.08 0.04 -0.16 -0.04 1.64 1.56 1a5nC1 LEU 194 HB3 0.06 -0.05 -0.15 -0.04 1.64 1.46 1a5nC1 LEU 194 HG 0.08 0.01 -0.26 -0.04 1.64 1.42 1a5nC1 LEU 194 HD13 0.10 -0.00 -0.17 -0.04 0.93 0.81 1a5nC1 LEU 194 HD23 0.12 0.01 -0.30 -0.04 0.89 0.67 1a5nC1 GLY 195 H 0.03 0.55 0.34 -0.55 8.43 8.80 1a5nC1 GLY 195 HA2 0.01 0.22 0.87 -0.51 4.01 4.60 1a5nC1 GLY 195 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 1a5nC1 LYS 196 H -0.09 0.14 0.07 -0.55 8.42 7.99 1a5nC1 LYS 196 HA -0.12 0.17 0.61 -0.75 4.32 4.22 1a5nC1 LYS 196 HB2 -0.44 0.00 -0.00 -0.04 1.87 1.39 1a5nC1 LYS 196 HB3 -0.29 -0.02 0.16 -0.04 1.79 1.59 1a5nC1 LYS 196 HG2 -0.33 -0.21 -0.27 -0.04 1.46 0.61 1a5nC1 LYS 196 HG3 -0.92 0.02 0.00 -0.04 1.46 0.52 1a5nC1 LYS 196 HD2 -0.46 -0.00 -0.03 -0.04 1.69 1.16 1a5nC1 LYS 196 HD3 -0.71 0.12 0.01 -0.04 1.68 1.06 1a5nC1 LYS 196 HE2 -2.96 0.01 -0.02 -0.04 2.99 -0.03 1a5nC1 LYS 196 HE3 -0.86 -0.06 -0.01 -0.04 2.99 2.02 1a5nC1 GLY 197 H -0.03 0.61 0.13 -0.55 8.43 8.60 1a5nC1 GLY 197 HA2 -0.04 0.14 0.51 -0.51 4.01 4.11 1a5nC1 GLY 197 HA3 -0.02 0.03 0.09 -0.51 4.01 3.60 1a5nC1 ASN 198 H -0.09 0.05 -0.34 -0.55 8.53 7.61 1a5nC1 ASN 198 HA 0.02 0.11 0.57 -0.75 4.76 4.70 1a5nC1 ASN 198 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 1a5nC1 ASN 198 HB3 0.11 0.24 0.01 -0.04 2.79 3.11 1a5nC1 ASN 198 HD21 0.15 -0.12 -0.40 -0.04 7.03 6.62 1a5nC1 ASN 198 HD22 0.12 0.53 -0.43 -0.04 7.74 7.92 1a5nC1 VAL 199 H -0.01 0.54 0.16 -0.55 8.24 8.38 1a5nC1 VAL 199 HA -0.01 0.14 0.61 -0.75 4.13 4.12 1a5nC1 VAL 199 HB -0.02 -0.03 -0.21 -0.04 2.12 1.82 1a5nC1 VAL 199 HG13 -0.02 -0.02 0.06 -0.04 0.97 0.94 1a5nC1 VAL 199 HG23 -0.06 0.06 -0.49 -0.04 0.95 0.42 1a5nC1 SER 200 H -0.00 0.18 0.06 -0.55 8.46 8.15 1a5nC1 SER 200 HA -0.00 0.28 0.75 -0.75 4.49 4.76 1a5nC1 SER 200 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1a5nC1 SER 200 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 1a5nC1 GLN 201 H -0.01 0.12 -0.33 -0.55 8.47 7.70 1a5nC1 GLN 201 HA -0.01 0.26 0.80 -0.75 4.36 4.66 1a5nC1 GLN 201 HB2 -0.01 0.11 -0.00 -0.04 2.15 2.21 1a5nC1 GLN 201 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.04 1a5nC1 GLN 201 HG2 -0.01 0.08 -0.00 -0.04 2.40 2.42 1a5nC1 GLN 201 HG3 -0.01 -0.34 -0.12 -0.04 2.39 1.87 1a5nC1 GLN 201 HE21 -0.00 0.05 0.02 -0.04 6.97 7.00 1a5nC1 GLN 201 HE22 -0.00 0.03 0.02 -0.04 7.69 7.69 1a5nC1 PRO 202 HA -0.01 0.11 0.32 -0.51 4.44 4.34 1a5nC1 PRO 202 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 1a5nC1 PRO 202 HB3 -0.01 0.10 0.05 -0.04 2.02 2.12 1a5nC1 PRO 202 HG2 -0.01 0.09 0.06 -0.04 2.03 2.13 1a5nC1 PRO 202 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 1a5nC1 PRO 202 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1a5nC1 PRO 202 HD3 -0.01 0.32 0.08 -0.04 3.65 4.00 1a5nC1 ASP 203 H -0.01 0.17 -0.16 -0.55 8.40 7.85 1a5nC1 ASP 203 HA -0.01 0.09 0.46 -0.75 4.63 4.42 1a5nC1 ASP 203 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.70 1a5nC1 ASP 203 HB3 -0.01 0.05 0.00 -0.04 2.70 2.70 1a5nC1 ALA 204 H -0.01 0.34 -0.27 -0.55 8.40 7.91 1a5nC1 ALA 204 HA -0.01 0.06 0.39 -0.75 4.34 4.02 1a5nC1 ALA 204 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 1a5nC1 LEU 205 H -0.01 0.34 -0.34 -0.55 8.37 7.81 1a5nC1 LEU 205 HA -0.02 0.12 0.71 -0.75 4.35 4.40 1a5nC1 LEU 205 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 1a5nC1 LEU 205 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 1a5nC1 LEU 205 HG -0.02 -0.05 -0.16 -0.04 1.64 1.36 1a5nC1 LEU 205 HD13 -0.02 0.04 -0.13 -0.04 0.93 0.78 1a5nC1 LEU 205 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1a5nC1 ARG 206 H -0.01 0.54 0.09 -0.55 8.46 8.52 1a5nC1 ARG 206 HA -0.00 0.05 0.33 -0.75 4.34 3.97 1a5nC1 ARG 206 HB2 -0.00 0.05 0.12 -0.04 1.90 2.03 1a5nC1 ARG 206 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 1a5nC1 ARG 206 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 1a5nC1 ARG 206 HG3 -0.01 0.17 0.01 -0.04 1.67 1.81 1a5nC1 ARG 206 HD2 -0.00 -0.07 -0.08 -0.04 3.22 3.02 1a5nC1 ARG 206 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 1a5nC1 GLU 207 H -0.00 0.39 -0.36 -0.55 8.60 8.08 1a5nC1 GLU 207 HA 0.00 0.08 0.39 -0.75 4.29 4.01 1a5nC1 GLU 207 HB2 -0.00 0.07 0.03 -0.04 2.09 2.14 1a5nC1 GLU 207 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.85 1a5nC1 GLU 207 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1a5nC1 GLU 207 HG3 -0.00 0.28 0.07 -0.04 2.34 2.64 1a5nC1 GLN 208 H -0.00 0.29 -0.28 -0.55 8.47 7.93 1a5nC1 GLN 208 HA 0.01 0.01 0.49 -0.75 4.36 4.11 1a5nC1 GLN 208 HB2 -0.01 0.19 0.17 -0.04 2.15 2.46 1a5nC1 GLN 208 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 1a5nC1 GLN 208 HG2 0.00 -0.17 0.12 -0.04 2.40 2.32 1a5nC1 GLN 208 HG3 -0.01 0.21 0.18 -0.04 2.39 2.73 1a5nC1 GLN 208 HE21 -0.08 0.39 0.13 -0.04 6.97 7.37 1a5nC1 GLN 208 HE22 -0.04 0.25 0.15 -0.04 7.69 8.02 1a5nC1 VAL 209 H 0.00 0.52 -0.13 -0.55 8.24 8.09 1a5nC1 VAL 209 HA 0.02 0.11 0.39 -0.75 4.13 3.89 1a5nC1 VAL 209 HB 0.01 0.06 0.07 -0.04 2.12 2.22 1a5nC1 VAL 209 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1a5nC1 VAL 209 HG23 0.00 0.05 -0.14 -0.04 0.95 0.83 1a5nC1 ALA 210 H 0.01 0.57 -0.21 -0.55 8.40 8.22 1a5nC1 ALA 210 HA 0.01 -0.06 0.29 -0.75 4.34 3.82 1a5nC1 ALA 210 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 1a5nC1 ALA 211 H 0.01 0.22 -0.51 -0.55 8.40 7.58 1a5nC1 ALA 211 HA 0.00 0.05 0.53 -0.75 4.34 4.17 1a5nC1 ALA 211 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1a5nC1 GLY 212 H 0.01 0.29 -0.27 -0.55 8.43 7.92 1a5nC1 GLY 212 HA2 0.02 -0.09 0.28 -0.51 4.01 3.71 1a5nC1 GLY 212 HA3 0.01 0.17 0.77 -0.51 4.01 4.45 1a5nC1 VAL 213 H 0.03 0.24 0.12 -0.55 8.24 8.08 1a5nC1 VAL 213 HA 0.06 0.09 0.43 -0.75 4.13 3.94 1a5nC1 VAL 213 HB 0.05 0.08 0.09 -0.04 2.12 2.29 1a5nC1 VAL 213 HG13 0.04 -0.03 -0.22 -0.04 0.97 0.72 1a5nC1 VAL 213 HG23 0.02 0.03 -0.25 -0.04 0.95 0.71 1a5nC1 ILE 214 H 0.08 0.69 0.37 -0.55 8.25 8.84 1a5nC1 ILE 214 HA 0.07 0.15 0.88 -0.75 4.18 4.53 1a5nC1 ILE 214 HB 0.09 0.02 0.14 -0.04 1.89 2.10 1a5nC1 ILE 214 HG12 0.10 0.03 -0.04 -0.04 1.49 1.54 1a5nC1 ILE 214 HG13 0.11 -0.03 -0.30 -0.04 1.21 0.95 1a5nC1 ILE 214 HG23 0.14 -0.01 -0.27 -0.04 0.93 0.75 1a5nC1 ILE 214 HD13 0.02 0.02 -0.08 -0.04 0.88 0.79 1a5nC1 GLY 215 H 0.06 0.20 0.08 -0.55 8.43 8.22 1a5nC1 GLY 215 HA2 0.04 0.15 0.49 -0.51 4.01 4.17 1a5nC1 GLY 215 HA3 0.10 0.06 0.30 -0.51 4.01 3.95 1a5nC1 LEU 216 H 0.00 0.65 0.29 -0.55 8.37 8.76 1a5nC1 LEU 216 HA 0.01 0.06 0.89 -0.75 4.35 4.56 1a5nC1 LEU 216 HB2 -0.02 0.05 0.06 -0.04 1.64 1.69 1a5nC1 LEU 216 HB3 -0.02 -0.07 -0.11 -0.04 1.64 1.40 1a5nC1 LEU 216 HG 0.00 0.00 -0.46 -0.04 1.64 1.14 1a5nC1 LEU 216 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1a5nC1 LEU 216 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.61 1a5nC1 ALA 217 H 0.02 0.66 0.21 -0.55 8.40 8.74 1a5nC1 ALA 217 HA -0.05 0.23 0.97 -0.75 4.34 4.74 1a5nC1 ALA 217 HB3 0.11 0.01 -0.04 -0.04 1.41 1.45 1a5nC1 ILE 218 H -0.03 0.85 0.34 -0.55 8.25 8.86 1a5nC1 ILE 218 HA 0.09 0.01 0.72 -0.75 4.18 4.24 1a5nC1 ILE 218 HB -0.00 0.04 0.10 -0.04 1.89 1.98 1a5nC1 ILE 218 HG12 0.00 -0.01 -0.18 -0.04 1.49 1.26 1a5nC1 ILE 218 HG13 0.02 0.00 -0.33 -0.04 1.21 0.86 1a5nC1 ILE 218 HG23 0.05 -0.01 -0.33 -0.04 0.93 0.60 1a5nC1 ILE 218 HD13 -0.02 -0.01 -0.27 -0.04 0.88 0.53 1a5nC1 HIS 219 H 0.29 0.19 0.00 -0.55 8.41 8.35 1a5nC1 HIS 219 HA 0.05 0.30 1.01 -0.75 4.63 5.23 1a5nC1 HIS 219 HB2 0.22 0.04 -0.25 -0.04 3.26 3.23 1a5nC1 HIS 219 HB3 0.22 -0.11 -0.05 -0.04 3.20 3.22 1a5nC1 HIS 219 HD2 0.25 -0.04 -0.04 -0.04 6.97 7.10 1a5nC1 HIS 219 HE1 -0.17 0.05 0.04 -0.04 7.75 7.61 1a5nC1 GLU 220 H -0.57 0.41 0.16 -0.55 8.60 8.05 1a5nC1 GLU 220 HA -0.01 -0.19 0.41 -0.75 4.29 3.74 1a5nC1 GLU 220 HB2 -0.04 -0.18 0.14 -0.04 2.09 1.97 1a5nC1 GLU 220 HB3 -0.06 0.40 0.05 -0.04 1.99 2.33 1a5nC1 GLU 220 HG2 -0.43 0.08 0.07 -0.04 2.34 2.02 1a5nC1 GLU 220 HG3 -0.06 0.03 -0.21 -0.04 2.34 2.06 1a5nC1 ASP 221 H 0.24 0.15 -0.33 -0.55 8.40 7.91 1a5nC1 ASP 221 HA -0.09 0.11 0.37 -0.75 4.63 4.27 1a5nC1 ASP 221 HB2 -0.36 -0.00 -0.09 -0.04 2.71 2.22 1a5nC1 ASP 221 HB3 -0.43 0.04 0.00 -0.04 2.70 2.27 1a5nC1 TRP 222 H 0.19 0.32 -0.40 -0.55 7.97 7.53 1a5nC1 TRP 222 HA 0.01 0.19 0.80 -0.75 4.62 4.87 1a5nC1 TRP 222 HB2 0.04 0.00 0.01 -0.04 3.23 3.23 1a5nC1 TRP 222 HB3 0.02 0.04 0.15 -0.04 3.23 3.40 1a5nC1 TRP 222 HD1 0.04 -0.05 -0.07 -0.04 7.22 7.09 1a5nC1 TRP 222 HE1 -0.06 0.02 -0.13 -0.04 10.20 9.99 1a5nC1 TRP 222 HE3 0.00 0.05 0.06 -0.04 7.59 7.66 1a5nC1 TRP 222 HZ2 -0.04 -0.04 -0.04 -0.04 7.44 7.28 1a5nC1 TRP 222 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1a5nC1 TRP 222 HH2 -0.02 -0.04 0.00 -0.04 7.19 7.09 1a5nC1 GLY 223 H 0.11 0.24 -0.43 -0.55 8.43 7.80 1a5nC1 GLY 223 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 1a5nC1 GLY 223 HA3 0.09 0.16 0.71 -0.51 4.01 4.46 1a5nC1 ALA 224 H 0.03 0.14 0.03 -0.55 8.40 8.05 1a5nC1 ALA 224 HA 0.05 0.19 0.54 -0.75 4.34 4.37 1a5nC1 ALA 224 HB3 0.02 -0.02 -0.17 -0.04 1.41 1.21 1a5nC1 THR 225 H 0.03 0.40 -0.23 -0.55 8.28 7.94 1a5nC1 THR 225 HA 0.02 0.19 0.66 -0.75 4.39 4.50 1a5nC1 THR 225 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1a5nC1 THR 225 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 1a5nC1 PRO 226 HA 0.01 0.09 0.35 -0.51 4.44 4.39 1a5nC1 PRO 226 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 1a5nC1 PRO 226 HB3 0.01 0.12 0.05 -0.04 2.02 2.15 1a5nC1 PRO 226 HG2 0.01 0.16 0.02 -0.04 2.03 2.17 1a5nC1 PRO 226 HG3 0.02 0.03 -0.06 -0.04 2.03 1.97 1a5nC1 PRO 226 HD2 0.01 0.12 0.18 -0.04 3.68 3.94 1a5nC1 PRO 226 HD3 0.02 0.10 0.17 -0.04 3.65 3.90 1a5nC1 ALA 227 H 0.01 0.08 -0.27 -0.55 8.40 7.68 1a5nC1 ALA 227 HA 0.00 0.15 0.42 -0.75 4.34 4.16 1a5nC1 ALA 227 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1a5nC1 ALA 228 H 0.01 0.02 -0.26 -0.55 8.40 7.62 1a5nC1 ALA 228 HA 0.01 0.16 0.26 -0.75 4.34 4.02 1a5nC1 ALA 228 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1a5nC1 ILE 229 H 0.01 0.56 -0.13 -0.55 8.25 8.15 1a5nC1 ILE 229 HA -0.00 0.00 0.25 -0.75 4.18 3.68 1a5nC1 ILE 229 HB 0.01 0.02 0.00 -0.04 1.89 1.88 1a5nC1 ILE 229 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.30 1a5nC1 ILE 229 HG13 0.02 0.02 -0.20 -0.04 1.21 1.01 1a5nC1 ILE 229 HG23 -0.01 0.03 -0.31 -0.04 0.93 0.60 1a5nC1 ILE 229 HD13 0.03 -0.02 -0.23 -0.04 0.88 0.63 1a5nC1 ASP 230 H -0.00 0.55 -0.17 -0.55 8.40 8.23 1a5nC1 ASP 230 HA -0.01 0.12 0.38 -0.75 4.63 4.37 1a5nC1 ASP 230 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 1a5nC1 ASP 230 HB3 -0.00 0.03 0.15 -0.04 2.70 2.83 1a5nC1 CYS 231 H -0.00 0.42 -0.30 -0.55 8.50 8.07 1a5nC1 CYS 231 HA -0.01 -0.02 0.39 -0.75 4.58 4.19 1a5nC1 CYS 231 HB2 -0.00 0.03 0.19 -0.04 2.97 3.14 1a5nC1 CYS 231 HB3 -0.01 0.28 0.29 -0.04 2.97 3.50 1a5nC1 ALA 232 H -0.01 0.60 0.00 -0.55 8.40 8.44 1a5nC1 ALA 232 HA -0.01 -0.06 0.40 -0.75 4.34 3.91 1a5nC1 ALA 232 HB3 -0.02 0.06 0.08 -0.04 1.41 1.49 1a5nC1 LEU 233 H -0.02 0.59 -0.14 -0.55 8.37 8.26 1a5nC1 LEU 233 HA -0.03 0.02 0.39 -0.75 4.35 3.98 1a5nC1 LEU 233 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 1a5nC1 LEU 233 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 1a5nC1 LEU 233 HG -0.03 -0.02 -0.00 -0.04 1.64 1.55 1a5nC1 LEU 233 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.80 1a5nC1 LEU 233 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 1a5nC1 THR 234 H -0.01 0.48 -0.26 -0.55 8.28 7.94 1a5nC1 THR 234 HA -0.01 0.06 0.46 -0.75 4.39 4.14 1a5nC1 THR 234 HB -0.01 0.11 0.20 -0.04 4.32 4.58 1a5nC1 THR 234 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1a5nC1 VAL 235 H -0.01 0.46 -0.07 -0.55 8.24 8.07 1a5nC1 VAL 235 HA -0.01 0.01 0.39 -0.75 4.13 3.77 1a5nC1 VAL 235 HB -0.01 0.12 0.07 -0.04 2.12 2.26 1a5nC1 VAL 235 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1a5nC1 VAL 235 HG23 -0.01 0.04 0.07 -0.04 0.95 1.01 1a5nC1 ALA 236 H -0.02 0.59 -0.21 -0.55 8.40 8.22 1a5nC1 ALA 236 HA -0.01 -0.08 0.30 -0.75 4.34 3.80 1a5nC1 ALA 236 HB3 -0.03 0.10 0.03 -0.04 1.41 1.47 1a5nC1 ASP 237 H -0.02 0.56 -0.20 -0.55 8.40 8.20 1a5nC1 ASP 237 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 1a5nC1 ASP 237 HB2 -0.01 0.17 0.22 -0.04 2.71 3.05 1a5nC1 ASP 237 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 1a5nC1 GLU 238 H -0.01 0.31 -0.33 -0.55 8.60 8.03 1a5nC1 GLU 238 HA -0.01 0.17 0.84 -0.75 4.29 4.54 1a5nC1 GLU 238 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1a5nC1 GLU 238 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1a5nC1 GLU 238 HG2 -0.01 0.09 0.17 -0.04 2.34 2.56 1a5nC1 GLU 238 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.23 1a5nC1 MET 239 H -0.01 0.41 -0.10 -0.55 8.47 8.22 1a5nC1 MET 239 HA -0.00 0.20 1.01 -0.75 4.52 4.98 1a5nC1 MET 239 HB2 -0.00 0.05 -0.01 -0.04 2.15 2.15 1a5nC1 MET 239 HB3 0.00 -0.10 0.09 -0.04 2.03 1.98 1a5nC1 MET 239 HG2 -0.00 0.02 -0.10 -0.04 2.63 2.51 1a5nC1 MET 239 HG3 -0.00 0.01 -0.26 -0.04 2.56 2.27 1a5nC1 MET 239 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 1a5nC1 ASP 240 H -0.01 0.32 -0.10 -0.55 8.40 8.06 1a5nC1 ASP 240 HA -0.01 0.02 0.37 -0.75 4.63 4.25 1a5nC1 ASP 240 HB2 -0.01 0.03 -0.07 -0.04 2.71 2.63 1a5nC1 ASP 240 HB3 -0.00 0.15 0.17 -0.04 2.70 2.98 1a5nC1 ILE 241 H -0.01 0.31 0.07 -0.55 8.25 8.07 1a5nC1 ILE 241 HA 0.01 0.25 0.78 -0.75 4.18 4.47 1a5nC1 ILE 241 HB 0.02 0.05 -0.27 -0.04 1.89 1.65 1a5nC1 ILE 241 HG12 0.00 -0.04 -0.24 -0.04 1.49 1.17 1a5nC1 ILE 241 HG13 -0.00 -0.05 -0.10 -0.04 1.21 1.02 1a5nC1 ILE 241 HG23 0.02 0.05 -0.21 -0.04 0.93 0.75 1a5nC1 ILE 241 HD13 -0.01 -0.03 -0.38 -0.04 0.88 0.43 1a5nC1 GLN 242 H 0.00 0.42 0.25 -0.55 8.47 8.59 1a5nC1 GLN 242 HA -0.09 0.22 0.83 -0.75 4.36 4.56 1a5nC1 GLN 242 HB2 -0.20 0.07 0.05 -0.04 2.15 2.03 1a5nC1 GLN 242 HB3 -0.21 -0.07 0.02 -0.04 2.02 1.72 1a5nC1 GLN 242 HG2 -0.61 0.17 -0.05 -0.04 2.40 1.88 1a5nC1 GLN 242 HG3 -0.27 -0.04 -0.15 -0.04 2.39 1.89 1a5nC1 GLN 242 HE21 -0.11 0.20 0.01 -0.04 6.97 7.03 1a5nC1 GLN 242 HE22 -0.19 0.39 0.14 -0.04 7.69 7.99 1a5nC1 VAL 243 H -0.10 0.29 0.17 -0.55 8.24 8.06 1a5nC1 VAL 243 HA -0.07 0.19 1.01 -0.75 4.13 4.50 1a5nC1 VAL 243 HB -0.08 0.09 0.14 -0.04 2.12 2.23 1a5nC1 VAL 243 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 1a5nC1 VAL 243 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.64 1a5nC1 ALA 244 H -0.18 0.48 0.28 -0.55 8.40 8.44 1a5nC1 ALA 244 HA -0.60 0.39 0.98 -0.75 4.34 4.35 1a5nC1 ALA 244 HB3 -1.09 -0.02 -0.01 -0.04 1.41 0.25 1a5nC1 LEU 245 H -0.48 0.68 0.35 -0.55 8.37 8.37 1a5nC1 LEU 245 HA -0.11 0.21 1.15 -0.75 4.35 4.84 1a5nC1 LEU 245 HB2 -0.10 0.04 -0.17 -0.04 1.64 1.37 1a5nC1 LEU 245 HB3 -0.12 0.05 0.00 -0.04 1.64 1.53 1a5nC1 LEU 245 HG 0.01 -0.11 -0.39 -0.04 1.64 1.11 1a5nC1 LEU 245 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1a5nC1 LEU 245 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 1a5nC1 HIS 246 H 0.09 0.49 0.09 -0.55 8.41 8.53 1a5nC1 HIS 246 HA 0.11 0.23 0.65 -0.75 4.63 4.86 1a5nC1 HIS 246 HB2 0.17 0.07 -0.03 -0.04 3.26 3.43 1a5nC1 HIS 246 HB3 -0.14 -0.05 0.34 -0.04 3.20 3.30 1a5nC1 HIS 246 HD2 -0.07 0.22 -0.42 -0.04 6.97 6.65 1a5nC1 HIS 246 HE1 0.03 0.21 0.13 -0.04 7.75 8.08 1a5nC1 SER 247 H 0.10 0.23 -0.07 -0.55 8.46 8.17 1a5nC1 SER 247 HA 0.06 0.12 0.34 -0.75 4.49 4.26 1a5nC1 SER 247 HB2 0.10 -0.08 0.11 -0.04 3.95 4.04 1a5nC1 SER 247 HB3 0.13 0.11 0.03 -0.04 3.93 4.16 1a5nC1 ASP 248 H -0.19 0.21 0.10 -0.55 8.40 7.97 1a5nC1 ASP 248 HA -0.10 0.07 0.61 -0.75 4.63 4.45 1a5nC1 ASP 248 HB2 -0.08 0.26 0.17 -0.04 2.71 3.02 1a5nC1 ASP 248 HB3 -0.42 0.06 0.21 -0.04 2.70 2.51 1a5nC1 THR 249 H -0.01 0.32 0.16 -0.55 8.28 8.21 1a5nC1 THR 249 HA -0.03 0.10 -0.08 -0.75 4.39 3.64 1a5nC1 THR 249 HB 0.17 -0.04 0.08 -0.04 4.32 4.49 1a5nC1 THR 249 HG23 0.15 0.09 -0.05 -0.04 1.22 1.37 1a5nC1 LEU 250 H -0.02 0.02 -0.13 -0.55 8.37 7.70 1a5nC1 LEU 250 HA 0.03 0.19 0.39 -0.75 4.35 4.20 1a5nC1 LEU 250 HB2 -0.06 -0.16 0.01 -0.04 1.64 1.39 1a5nC1 LEU 250 HB3 -0.07 0.10 0.09 -0.04 1.64 1.72 1a5nC1 LEU 250 HG -0.06 -0.10 0.06 -0.04 1.64 1.51 1a5nC1 LEU 250 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 1a5nC1 LEU 250 HD23 -0.33 0.03 -0.01 -0.04 0.89 0.54 1a5nC1 ASN 251 H -0.07 0.23 -0.56 -0.55 8.53 7.59 1a5nC1 ASN 251 HA 0.10 0.20 0.36 -0.75 4.76 4.67 1a5nC1 ASN 251 HB2 0.08 0.26 0.07 -0.04 2.88 3.25 1a5nC1 ASN 251 HB3 -0.19 -0.11 0.12 -0.04 2.79 2.58 1a5nC1 ASN 251 HD21 0.27 0.41 0.14 -0.04 7.03 7.81 1a5nC1 ASN 251 HD22 0.26 0.01 -0.04 -0.04 7.74 7.93 1a5nC1 GLU 252 H -0.05 -0.09 -0.36 -0.55 8.60 7.55 1a5nC1 GLU 252 HA -0.06 0.18 0.28 -0.75 4.29 3.94 1a5nC1 GLU 252 HB2 -0.05 0.01 -0.01 -0.04 2.09 1.99 1a5nC1 GLU 252 HB3 -0.04 -0.12 0.02 -0.04 1.99 1.81 1a5nC1 GLU 252 HG2 -0.03 0.03 -0.27 -0.04 2.34 2.02 1a5nC1 GLU 252 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.30 1a5nC1 SER 253 H -0.03 0.01 -0.07 -0.55 8.46 7.83 1a5nC1 SER 253 HA -0.04 0.20 0.76 -0.75 4.49 4.66 1a5nC1 SER 253 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1a5nC1 SER 253 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1a5nC1 GLY 254 H -0.07 0.17 -0.32 -0.55 8.43 7.65 1a5nC1 GLY 254 HA2 -0.29 0.10 0.23 -0.51 4.01 3.54 1a5nC1 GLY 254 HA3 -0.08 0.08 0.56 -0.51 4.01 4.07 1a5nC1 PHE 255 H -0.07 0.09 0.13 -0.55 8.34 7.94 1a5nC1 PHE 255 HA 0.06 0.27 0.78 -0.75 4.62 4.97 1a5nC1 PHE 255 HB2 -0.05 -0.06 0.12 -0.04 3.15 3.12 1a5nC1 PHE 255 HB3 -0.05 -0.08 0.21 -0.04 3.06 3.09 1a5nC1 PHE 255 HD2 0.04 0.00 0.05 -0.04 7.28 7.34 1a5nC1 PHE 255 HE2 0.04 0.06 0.01 -0.04 7.38 7.45 1a5nC1 PHE 255 HZ 0.03 0.03 0.00 -0.04 7.32 7.35 1a5nC1 VAL 256 H -0.08 0.25 0.11 -0.55 8.24 7.97 1a5nC1 VAL 256 HA -0.84 0.05 0.35 -0.75 4.13 2.94 1a5nC1 VAL 256 HB -0.09 0.00 -0.02 -0.04 2.12 1.97 1a5nC1 VAL 256 HG13 -0.03 0.05 -0.04 -0.04 0.97 0.90 1a5nC1 VAL 256 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.87 1a5nC1 GLU 257 H -0.02 0.09 -0.18 -0.55 8.60 7.95 1a5nC1 GLU 257 HA -0.04 0.14 0.29 -0.75 4.29 3.93 1a5nC1 GLU 257 HB2 0.02 0.09 0.02 -0.04 2.09 2.17 1a5nC1 GLU 257 HB3 0.01 0.06 0.07 -0.04 1.99 2.08 1a5nC1 GLU 257 HG2 0.08 -0.17 -0.04 -0.04 2.34 2.17 1a5nC1 GLU 257 HG3 0.06 0.09 -0.05 -0.04 2.34 2.40 1a5nC1 ASP 258 H -0.03 0.16 -0.41 -0.55 8.40 7.57 1a5nC1 ASP 258 HA -0.00 0.13 0.45 -0.75 4.63 4.46 1a5nC1 ASP 258 HB2 -0.02 0.09 0.02 -0.04 2.71 2.76 1a5nC1 ASP 258 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 1a5nC1 THR 259 H -0.10 0.34 -0.14 -0.55 8.28 7.84 1a5nC1 THR 259 HA 0.03 0.01 0.36 -0.75 4.39 4.04 1a5nC1 THR 259 HB -0.08 0.14 0.18 -0.04 4.32 4.52 1a5nC1 THR 259 HG23 0.05 0.00 -0.17 -0.04 1.22 1.06 1a5nC1 LEU 260 H -0.08 0.61 -0.11 -0.55 8.37 8.24 1a5nC1 LEU 260 HA -0.11 0.03 0.27 -0.75 4.35 3.78 1a5nC1 LEU 260 HB2 -0.09 0.06 0.09 -0.04 1.64 1.66 1a5nC1 LEU 260 HB3 -0.20 0.01 -0.01 -0.04 1.64 1.40 1a5nC1 LEU 260 HG -0.14 0.03 0.03 -0.04 1.64 1.53 1a5nC1 LEU 260 HD13 -0.16 -0.02 -0.15 -0.04 0.93 0.55 1a5nC1 LEU 260 HD23 -0.37 0.00 -0.01 -0.04 0.89 0.47 1a5nC1 ALA 261 H -0.03 0.28 -0.47 -0.55 8.40 7.63 1a5nC1 ALA 261 HA -0.01 0.01 0.38 -0.75 4.34 3.97 1a5nC1 ALA 261 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 1a5nC1 ALA 262 H -0.01 0.47 -0.14 -0.55 8.40 8.17 1a5nC1 ALA 262 HA -0.01 0.03 0.46 -0.75 4.34 4.07 1a5nC1 ALA 262 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.48 1a5nC1 ILE 263 H -0.03 0.48 -0.17 -0.55 8.25 7.99 1a5nC1 ILE 263 HA -0.02 -0.00 0.26 -0.75 4.18 3.65 1a5nC1 ILE 263 HB -0.06 0.12 0.07 -0.04 1.89 1.98 1a5nC1 ILE 263 HG12 -0.03 -0.05 -0.10 -0.04 1.49 1.27 1a5nC1 ILE 263 HG13 -0.03 0.22 -0.06 -0.04 1.21 1.30 1a5nC1 ILE 263 HG23 -0.04 -0.05 -0.13 -0.04 0.93 0.66 1a5nC1 ILE 263 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.58 1a5nC1 GLY 264 H -0.02 0.27 -0.48 -0.55 8.43 7.65 1a5nC1 GLY 264 HA2 -0.01 0.00 0.28 -0.51 4.01 3.78 1a5nC1 GLY 264 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 1a5nC1 GLY 265 H -0.01 0.09 -0.14 -0.55 8.43 7.81 1a5nC1 GLY 265 HA2 0.01 -0.08 0.25 -0.51 4.01 3.68 1a5nC1 GLY 265 HA3 0.01 0.03 0.36 -0.51 4.01 3.89 1a5nC1 ARG 266 H -0.02 0.30 -0.50 -0.55 8.46 7.68 1a5nC1 ARG 266 HA -0.02 0.08 0.72 -0.75 4.34 4.37 1a5nC1 ARG 266 HB2 -0.02 0.10 0.09 -0.04 1.90 2.02 1a5nC1 ARG 266 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.80 1a5nC1 ARG 266 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 1a5nC1 ARG 266 HG3 -0.01 0.13 -0.07 -0.04 1.67 1.68 1a5nC1 ARG 266 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1a5nC1 ARG 266 HD3 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1a5nC1 THR 267 H -0.03 0.11 0.20 -0.55 8.28 8.01 1a5nC1 THR 267 HA -0.04 0.24 0.59 -0.75 4.39 4.43 1a5nC1 THR 267 HB -0.04 -0.16 0.24 -0.04 4.32 4.32 1a5nC1 THR 267 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.07 1a5nC1 ILE 268 H -0.05 0.58 0.37 -0.55 8.25 8.60 1a5nC1 ILE 268 HA -0.08 0.05 0.60 -0.75 4.18 4.00 1a5nC1 ILE 268 HB -0.06 0.15 -0.30 -0.04 1.89 1.64 1a5nC1 ILE 268 HG12 -0.11 -0.03 -0.26 -0.04 1.49 1.05 1a5nC1 ILE 268 HG13 -0.10 0.05 0.00 -0.04 1.21 1.12 1a5nC1 ILE 268 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 1a5nC1 ILE 268 HD13 -0.07 -0.04 -0.17 -0.04 0.88 0.56 1a5nC1 HIS 269 H -0.08 0.66 0.33 -0.55 8.41 8.77 1a5nC1 HIS 269 HA -0.13 0.27 0.99 -0.75 4.63 5.00 1a5nC1 HIS 269 HB2 -0.20 0.06 0.05 -0.04 3.26 3.13 1a5nC1 HIS 269 HB3 -0.26 0.04 0.24 -0.04 3.20 3.17 1a5nC1 HIS 269 HD2 -0.06 0.30 -0.07 -0.04 6.97 7.09 1a5nC1 HIS 269 HE1 0.41 -0.02 -0.16 -0.04 7.75 7.94 1a5nC1 THR 270 H 0.06 0.43 0.10 -0.55 8.28 8.32 1a5nC1 THR 270 HA -0.18 0.01 0.82 -0.75 4.39 4.29 1a5nC1 THR 270 HB -0.06 0.05 -0.02 -0.04 4.32 4.25 1a5nC1 THR 270 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.98 1a5nC1 PHE 271 H -0.24 0.56 0.30 -0.55 8.34 8.40 1a5nC1 PHE 271 HA -0.25 0.02 0.48 -0.75 4.62 4.11 1a5nC1 PHE 271 HB2 -0.45 0.20 0.02 -0.04 3.15 2.87 1a5nC1 PHE 271 HB3 -0.87 -0.01 -0.17 -0.04 3.06 1.97 1a5nC1 PHE 271 HD2 -0.27 -0.01 -0.19 -0.04 7.28 6.77 1a5nC1 PHE 271 HE2 -0.24 0.04 -0.10 -0.04 7.38 7.04 1a5nC1 PHE 271 HZ -0.31 0.08 -0.02 -0.04 7.32 7.04 1a5nC1 HIS 272 H 0.07 0.08 -0.09 -0.55 8.41 7.92 1a5nC1 HIS 272 HA 0.12 -0.02 0.39 -0.75 4.63 4.35 1a5nC1 HIS 272 HB2 0.02 -0.22 0.17 -0.04 3.26 3.19 1a5nC1 HIS 272 HB3 0.00 -0.00 0.06 -0.04 3.20 3.22 1a5nC1 HIS 272 HD2 -0.02 0.04 -0.10 -0.04 6.97 6.84 1a5nC1 HIS 272 HE1 -0.70 -0.17 -0.20 -0.04 7.75 6.64 1a5nC1 THR 273 H 0.03 0.58 -0.07 -0.55 8.28 8.26 1a5nC1 THR 273 HA 0.04 0.09 0.15 -0.75 4.39 3.92 1a5nC1 THR 273 HB -0.68 0.01 -0.08 -0.04 4.32 3.54 1a5nC1 THR 273 HG23 -0.14 -0.01 -0.05 -0.04 1.22 0.98 1a5nC1 GLU 274 H 0.27 0.01 -0.50 -0.55 8.60 7.84 1a5nC1 GLU 274 HA 0.21 0.09 0.48 -0.75 4.29 4.32 1a5nC1 GLU 274 HB2 0.20 0.04 0.02 -0.04 2.09 2.30 1a5nC1 GLU 274 HB3 0.12 -0.09 0.02 -0.04 1.99 2.00 1a5nC1 GLU 274 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.26 1a5nC1 GLU 274 HG3 -0.03 0.09 -0.12 -0.04 2.34 2.24 1a5nC1 GLY 275 H 0.09 0.44 -0.08 -0.55 8.43 8.33 1a5nC1 GLY 275 HA2 -0.01 0.12 0.08 -0.51 4.01 3.70 1a5nC1 GLY 275 HA3 -0.02 0.26 0.75 -0.51 4.01 4.48 1a5nC1 ALA 276 H -0.05 0.07 -0.19 -0.55 8.40 7.69 1a5nC1 ALA 276 HA -0.09 0.26 0.30 -0.75 4.34 4.04 1a5nC1 ALA 276 HB3 -0.05 -0.02 0.01 -0.04 1.41 1.31 1a5nC1 GLY 277 H -0.19 -0.02 -0.26 -0.55 8.43 7.41 1a5nC1 GLY 277 HA2 -0.22 0.17 0.60 -0.51 4.01 4.05 1a5nC1 GLY 277 HA3 -0.49 -0.04 0.28 -0.51 4.01 3.25 1a5nC1 GLY 278 H -0.35 0.39 -0.53 -0.55 8.43 7.39 1a5nC1 GLY 278 HA2 -0.16 -0.03 0.28 -0.51 4.01 3.60 1a5nC1 GLY 278 HA3 -0.84 0.13 0.80 -0.51 4.01 3.60 1a5nC1 GLY 279 H -0.01 0.07 0.04 -0.55 8.43 7.99 1a5nC1 GLY 279 HA2 0.03 -0.17 0.17 -0.51 4.01 3.53 1a5nC1 GLY 279 HA3 0.03 0.28 0.65 -0.51 4.01 4.46 1a5nC1 HIS 280 H 0.11 0.01 -0.12 -0.55 8.41 7.87 1a5nC1 HIS 280 HA 0.08 0.17 0.31 -0.75 4.63 4.44 1a5nC1 HIS 280 HB2 0.05 -0.04 0.04 -0.04 3.26 3.27 1a5nC1 HIS 280 HB3 0.09 -0.01 -0.08 -0.04 3.20 3.16 1a5nC1 HIS 280 HD2 0.04 0.00 -0.00 -0.04 6.97 6.96 1a5nC1 HIS 280 HE1 0.00 0.32 -0.10 -0.04 7.75 7.93 1a5nC1 ALA 281 H 0.11 0.34 0.32 -0.55 8.40 8.63 1a5nC1 ALA 281 HA -0.01 0.15 0.75 -0.75 4.34 4.47 1a5nC1 ALA 281 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 1a5nC1 PRO 282 HA -0.12 0.19 0.46 -0.51 4.44 4.46 1a5nC1 PRO 282 HB2 -0.43 -0.00 0.11 -0.04 2.28 1.92 1a5nC1 PRO 282 HB3 -0.63 0.15 0.10 -0.04 2.02 1.59 1a5nC1 PRO 282 HG2 0.01 -0.05 -0.20 -0.04 2.03 1.74 1a5nC1 PRO 282 HG3 0.09 0.16 -0.00 -0.04 2.03 2.24 1a5nC1 PRO 282 HD2 0.02 -0.06 0.31 -0.04 3.68 3.91 1a5nC1 PRO 282 HD3 0.05 0.18 0.09 -0.04 3.65 3.93 1a5nC1 ASP 283 H 0.03 0.11 -0.21 -0.55 8.40 7.78 1a5nC1 ASP 283 HA 0.02 0.31 1.06 -0.75 4.63 5.27 1a5nC1 ASP 283 HB2 0.02 -0.05 0.16 -0.04 2.71 2.81 1a5nC1 ASP 283 HB3 0.02 0.06 -0.08 -0.04 2.70 2.66 1a5nC1 ILE 284 H 0.06 0.52 -0.16 -0.55 8.25 8.12 1a5nC1 ILE 284 HA 0.07 -0.08 0.37 -0.75 4.18 3.79 1a5nC1 ILE 284 HB 0.13 -0.17 -0.02 -0.04 1.89 1.78 1a5nC1 ILE 284 HG12 0.08 0.03 -0.00 -0.04 1.49 1.56 1a5nC1 ILE 284 HG13 0.05 0.15 -0.12 -0.04 1.21 1.25 1a5nC1 ILE 284 HG23 0.06 0.14 -0.30 -0.04 0.93 0.79 1a5nC1 ILE 284 HD13 0.08 -0.05 0.07 -0.04 0.88 0.94 1a5nC1 ILE 285 H 0.06 0.11 -0.39 -0.55 8.25 7.48 1a5nC1 ILE 285 HA 0.13 0.28 0.27 -0.75 4.18 4.11 1a5nC1 ILE 285 HB 0.10 0.13 0.13 -0.04 1.89 2.21 1a5nC1 ILE 285 HG12 0.18 -0.02 -0.14 -0.04 1.49 1.47 1a5nC1 ILE 285 HG13 0.44 0.00 -0.08 -0.04 1.21 1.53 1a5nC1 ILE 285 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 1a5nC1 ILE 285 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1a5nC1 THR 286 H 0.05 0.38 -0.48 -0.55 8.28 7.69 1a5nC1 THR 286 HA 0.07 0.06 0.19 -0.75 4.39 3.97 1a5nC1 THR 286 HB 0.07 0.04 0.07 -0.04 4.32 4.46 1a5nC1 THR 286 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 1a5nC1 ALA 287 H 0.04 0.53 -0.41 -0.55 8.40 8.01 1a5nC1 ALA 287 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 1a5nC1 ALA 287 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1a5nC1 CYS 288 H 0.04 0.40 -0.31 -0.55 8.50 8.08 1a5nC1 CYS 288 HA -0.04 0.09 0.30 -0.75 4.58 4.18 1a5nC1 CYS 288 HB2 0.01 0.33 0.15 -0.04 2.97 3.41 1a5nC1 CYS 288 HB3 -0.11 -0.12 0.05 -0.04 2.97 2.74 1a5nC1 ALA 289 H 0.13 0.28 -0.58 -0.55 8.40 7.69 1a5nC1 ALA 289 HA -0.00 0.11 0.70 -0.75 4.34 4.40 1a5nC1 ALA 289 HB3 -0.04 -0.04 0.14 -0.04 1.41 1.42 1a5nC1 HIS 290 H 0.22 0.45 0.02 -0.55 8.41 8.55 1a5nC1 HIS 290 HA -0.01 0.15 0.76 -0.75 4.63 4.78 1a5nC1 HIS 290 HB2 -0.02 0.07 0.16 -0.04 3.26 3.43 1a5nC1 HIS 290 HB3 -0.02 -0.10 0.10 -0.04 3.20 3.14 1a5nC1 HIS 290 HD2 -0.01 0.11 0.09 -0.04 6.97 7.11 1a5nC1 HIS 290 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 1a5nC1 PRO 291 HA 0.00 0.16 0.58 -0.51 4.44 4.67 1a5nC1 PRO 291 HB2 0.00 0.02 0.05 -0.04 2.28 2.30 1a5nC1 PRO 291 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1a5nC1 PRO 291 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1a5nC1 PRO 291 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1a5nC1 PRO 291 HD2 0.07 0.02 0.26 -0.04 3.68 4.00 1a5nC1 PRO 291 HD3 -0.03 0.23 0.26 -0.04 3.65 4.07 1a5nC1 ASN 292 H 0.05 0.06 -0.15 -0.55 8.53 7.94 1a5nC1 ASN 292 HA -0.01 0.18 0.68 -0.75 4.76 4.86 1a5nC1 ASN 292 HB2 -0.01 0.10 -0.50 -0.04 2.88 2.42 1a5nC1 ASN 292 HB3 0.00 0.09 -0.13 -0.04 2.79 2.71 1a5nC1 ASN 292 HD21 -0.04 -0.15 -0.15 -0.04 7.03 6.64 1a5nC1 ASN 292 HD22 -0.03 0.62 -0.33 -0.04 7.74 7.97 1a5nC1 ILE 293 H 0.02 0.18 -0.41 -0.55 8.25 7.49 1a5nC1 ILE 293 HA -0.04 0.20 0.76 -0.75 4.18 4.35 1a5nC1 ILE 293 HB 0.01 0.24 0.11 -0.04 1.89 2.21 1a5nC1 ILE 293 HG12 0.01 -0.16 -0.06 -0.04 1.49 1.23 1a5nC1 ILE 293 HG13 -0.06 0.03 0.05 -0.04 1.21 1.19 1a5nC1 ILE 293 HG23 -0.06 -0.05 -0.31 -0.04 0.93 0.47 1a5nC1 ILE 293 HD13 -0.08 0.00 -0.15 -0.04 0.88 0.62 1a5nC1 LEU 294 H -0.04 0.60 0.34 -0.55 8.37 8.72 1a5nC1 LEU 294 HA -0.07 0.24 0.74 -0.75 4.35 4.50 1a5nC1 LEU 294 HB2 -0.10 -0.12 0.18 -0.04 1.64 1.56 1a5nC1 LEU 294 HB3 -0.14 0.00 -0.02 -0.04 1.64 1.44 1a5nC1 LEU 294 HG -0.06 0.04 -0.31 -0.04 1.64 1.27 1a5nC1 LEU 294 HD13 -0.10 -0.01 -0.17 -0.04 0.93 0.60 1a5nC1 LEU 294 HD23 -0.06 0.01 -0.42 -0.04 0.89 0.38 1a5nC1 PRO 295 HA -0.08 0.13 0.86 -0.51 4.44 4.84 1a5nC1 PRO 295 HB2 -0.77 -0.05 -0.04 -0.04 2.28 1.38 1a5nC1 PRO 295 HB3 -0.29 -0.03 -0.03 -0.04 2.02 1.63 1a5nC1 PRO 295 HG2 -0.23 -0.25 0.28 -0.04 2.03 1.79 1a5nC1 PRO 295 HG3 -0.19 0.30 0.18 -0.04 2.03 2.28 1a5nC1 PRO 295 HD2 -0.09 0.11 0.25 -0.04 3.68 3.90 1a5nC1 PRO 295 HD3 -0.09 0.46 0.00 -0.04 3.65 3.99 1a5nC1 SER 296 H 0.01 0.42 0.28 -0.55 8.46 8.63 1a5nC1 SER 296 HA 0.09 0.24 0.94 -0.75 4.49 5.00 1a5nC1 SER 296 HB2 0.22 -0.00 -0.24 -0.04 3.95 3.89 1a5nC1 SER 296 HB3 0.18 0.08 -0.26 -0.04 3.93 3.89 1a5nC1 SER 297 H 0.27 0.57 0.18 -0.55 8.46 8.93 1a5nC1 SER 297 HA 0.26 -0.03 0.95 -0.75 4.49 4.92 1a5nC1 SER 297 HB2 0.37 0.07 0.07 -0.04 3.95 4.42 1a5nC1 SER 297 HB3 0.26 0.08 0.05 -0.04 3.93 4.29 1a5nC1 THR 298 H 0.14 0.06 0.17 -0.55 8.28 8.10 1a5nC1 THR 298 HA -0.02 0.11 0.53 -0.75 4.39 4.26 1a5nC1 THR 298 HB -0.09 0.29 0.10 -0.04 4.32 4.58 1a5nC1 THR 298 HG23 -0.14 -0.04 -0.16 -0.04 1.22 0.84 1a5nC1 ASN 299 H -0.05 0.29 0.31 -0.55 8.53 8.54 1a5nC1 ASN 299 HA -0.00 0.17 0.75 -0.75 4.76 4.92 1a5nC1 ASN 299 HB2 -0.04 0.07 0.09 -0.04 2.88 2.96 1a5nC1 ASN 299 HB3 -0.04 0.10 0.07 -0.04 2.79 2.88 1a5nC1 ASN 299 HD21 -0.07 0.31 0.04 -0.04 7.03 7.28 1a5nC1 ASN 299 HD22 -0.06 -0.03 -0.36 -0.04 7.74 7.24 1a5nC1 PRO 300 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1a5nC1 PRO 300 HB2 0.08 0.03 -0.08 -0.04 2.28 2.27 1a5nC1 PRO 300 HB3 -0.05 -0.07 -0.07 -0.04 2.02 1.78 1a5nC1 PRO 300 HG2 0.13 -0.05 -0.07 -0.04 2.03 2.00 1a5nC1 PRO 300 HG3 -0.04 0.32 -0.10 -0.04 2.03 2.17 1a5nC1 PRO 300 HD2 -0.01 -0.01 -0.11 -0.04 3.68 3.51 1a5nC1 PRO 300 HD3 -0.05 -0.03 0.24 -0.04 3.65 3.77 1a5nC1 THR 301 H 0.06 0.17 -0.49 -0.55 8.28 7.47 1a5nC1 THR 301 HA 0.00 0.15 0.62 -0.75 4.39 4.41 1a5nC1 THR 301 HB -0.04 -0.02 0.08 -0.04 4.32 4.30 1a5nC1 THR 301 HG23 -0.12 -0.02 -0.12 -0.04 1.22 0.91 1a5nC1 LEU 302 H 0.02 0.52 -0.36 -0.55 8.37 8.01 1a5nC1 LEU 302 HA 0.02 0.06 0.90 -0.75 4.35 4.58 1a5nC1 LEU 302 HB2 -0.03 0.04 0.10 -0.04 1.64 1.71 1a5nC1 LEU 302 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.53 1a5nC1 LEU 302 HG 0.03 -0.02 -0.18 -0.04 1.64 1.43 1a5nC1 LEU 302 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1a5nC1 LEU 302 HD23 0.00 0.01 -0.16 -0.04 0.89 0.71 1a5nC1 PRO 303 HA 0.05 0.09 0.39 -0.51 4.44 4.45 1a5nC1 PRO 303 HB2 0.07 0.06 0.01 -0.04 2.28 2.38 1a5nC1 PRO 303 HB3 0.05 -0.01 -0.02 -0.04 2.02 2.00 1a5nC1 PRO 303 HG2 0.04 0.00 -0.22 -0.04 2.03 1.81 1a5nC1 PRO 303 HG3 0.05 0.05 -0.17 -0.04 2.03 1.93 1a5nC1 PRO 303 HD2 0.02 0.09 0.40 -0.04 3.68 4.15 1a5nC1 PRO 303 HD3 0.02 0.09 -0.30 -0.04 3.65 3.42 1a5nC1 TYR 304 H 0.17 0.11 0.09 -0.55 8.29 8.11 1a5nC1 TYR 304 HA -0.02 0.02 0.41 -0.75 4.56 4.21 1a5nC1 TYR 304 HB2 -0.02 0.12 -0.02 -0.04 3.06 3.09 1a5nC1 TYR 304 HB3 -0.01 0.02 0.06 -0.04 2.98 3.01 1a5nC1 TYR 304 HD2 -0.02 -0.01 -0.20 -0.04 7.15 6.88 1a5nC1 TYR 304 HE2 -0.02 0.04 0.01 -0.04 6.85 6.85 1a5nC1 THR 305 H 0.04 0.11 0.23 -0.55 8.28 8.11 1a5nC1 THR 305 HA -0.18 0.03 0.99 -0.75 4.39 4.48 1a5nC1 THR 305 HB -0.04 0.17 0.16 -0.04 4.32 4.57 1a5nC1 THR 305 HG23 0.01 0.13 -0.26 -0.04 1.22 1.05 1a5nC1 LEU 306 H -0.09 0.61 0.16 -0.55 8.37 8.51 1a5nC1 LEU 306 HA -0.12 0.08 0.39 -0.75 4.35 3.94 1a5nC1 LEU 306 HB2 -0.04 0.03 0.16 -0.04 1.64 1.75 1a5nC1 LEU 306 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.55 1a5nC1 LEU 306 HG -0.08 0.10 -0.27 -0.04 1.64 1.35 1a5nC1 LEU 306 HD13 -0.03 0.00 0.04 -0.04 0.93 0.90 1a5nC1 LEU 306 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.73 1a5nC1 ASN 307 H -0.02 0.14 -0.11 -0.55 8.53 8.00 1a5nC1 ASN 307 HA 0.01 0.19 0.80 -0.75 4.76 5.00 1a5nC1 ASN 307 HB2 0.01 0.05 0.01 -0.04 2.88 2.91 1a5nC1 ASN 307 HB3 0.01 -0.01 0.07 -0.04 2.79 2.83 1a5nC1 ASN 307 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.02 1a5nC1 ASN 307 HD22 -0.00 0.03 0.00 -0.04 7.74 7.73 1a5nC1 THR 308 H 0.02 0.18 -0.33 -0.55 8.28 7.61 1a5nC1 THR 308 HA 0.11 0.11 0.25 -0.75 4.39 4.10 1a5nC1 THR 308 HB 0.12 0.00 0.09 -0.04 4.32 4.49 1a5nC1 THR 308 HG23 -0.09 0.04 -0.14 -0.04 1.22 0.99 1a5nC1 ILE 309 H 0.07 0.18 -0.17 -0.55 8.25 7.77 1a5nC1 ILE 309 HA 0.01 0.07 0.35 -0.75 4.18 3.86 1a5nC1 ILE 309 HB 0.05 0.02 0.06 -0.04 1.89 1.98 1a5nC1 ILE 309 HG12 0.13 0.00 0.02 -0.04 1.49 1.60 1a5nC1 ILE 309 HG13 0.08 0.02 0.01 -0.04 1.21 1.28 1a5nC1 ILE 309 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1a5nC1 ILE 309 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.67 1a5nC1 ASP 310 H 0.04 0.14 -0.14 -0.55 8.40 7.89 1a5nC1 ASP 310 HA 0.02 0.03 0.35 -0.75 4.63 4.28 1a5nC1 ASP 310 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1a5nC1 ASP 310 HB3 0.01 0.00 0.04 -0.04 2.70 2.72 1a5nC1 GLU 311 H 0.06 0.50 -0.25 -0.55 8.60 8.36 1a5nC1 GLU 311 HA 0.00 0.00 0.37 -0.75 4.29 3.91 1a5nC1 GLU 311 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 1a5nC1 GLU 311 HB3 0.11 0.19 0.07 -0.04 1.99 2.32 1a5nC1 GLU 311 HG2 -0.11 -0.01 -0.42 -0.04 2.34 1.75 1a5nC1 GLU 311 HG3 -0.05 -0.06 -0.04 -0.04 2.34 2.15 1a5nC1 HIS 312 H 0.22 0.47 -0.11 -0.55 8.41 8.44 1a5nC1 HIS 312 HA -0.05 -0.02 0.36 -0.75 4.63 4.17 1a5nC1 HIS 312 HB2 -0.03 0.09 0.13 -0.04 3.26 3.41 1a5nC1 HIS 312 HB3 -0.05 -0.02 -0.04 -0.04 3.20 3.05 1a5nC1 HIS 312 HD2 -0.07 0.04 -0.09 -0.04 6.97 6.81 1a5nC1 HIS 312 HE1 -0.02 0.19 -0.19 -0.04 7.75 7.69 1a5nC1 LEU 313 H 0.04 0.36 -0.26 -0.55 8.37 7.96 1a5nC1 LEU 313 HA -0.01 0.03 0.34 -0.75 4.35 3.95 1a5nC1 LEU 313 HB2 0.00 0.05 0.06 -0.04 1.64 1.71 1a5nC1 LEU 313 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.58 1a5nC1 LEU 313 HG 0.03 0.26 0.07 -0.04 1.64 1.96 1a5nC1 LEU 313 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1a5nC1 LEU 313 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.78 1a5nC1 ASP 314 H -0.03 0.24 -0.18 -0.55 8.40 7.88 1a5nC1 ASP 314 HA -0.03 0.14 0.73 -0.75 4.63 4.71 1a5nC1 ASP 314 HB2 -0.04 0.06 0.09 -0.04 2.71 2.78 1a5nC1 ASP 314 HB3 -0.04 -0.01 -0.04 -0.04 2.70 2.57 1a5nC1 MET 315 H -0.09 0.23 -0.12 -0.55 8.47 7.94 1a5nC1 MET 315 HA -0.11 0.01 0.17 -0.75 4.52 3.84 1a5nC1 MET 315 HB2 -0.19 0.06 0.03 -0.04 2.15 2.00 1a5nC1 MET 315 HB3 -0.24 0.14 0.05 -0.04 2.03 1.94 1a5nC1 MET 315 HG2 -0.18 0.02 0.01 -0.04 2.63 2.45 1a5nC1 MET 315 HG3 -0.17 -0.06 -0.01 -0.04 2.56 2.28 1a5nC1 MET 315 HE3 -0.31 -0.01 -0.13 -0.04 2.10 1.62 1a5nC1 ALA 331 HA 0.09 0.00 0.25 -0.75 4.34 3.93 1a5nC1 ALA 331 HB3 0.07 0.01 0.05 -0.04 1.41 1.49 1a5nC1 PHE 332 H 0.52 0.24 0.09 -0.55 8.34 8.65 1a5nC1 PHE 332 HA 0.02 0.10 0.55 -0.75 4.62 4.54 1a5nC1 PHE 332 HB2 0.01 0.02 0.09 -0.04 3.15 3.22 1a5nC1 PHE 332 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 1a5nC1 PHE 332 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.21 1a5nC1 PHE 332 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 1a5nC1 PHE 332 HZ -0.01 0.03 -0.02 -0.04 7.32 7.27 1a5nC1 ALA 333 H 0.07 0.19 -0.62 -0.55 8.40 7.49 1a5nC1 ALA 333 HA -0.28 0.16 0.41 -0.75 4.34 3.88 1a5nC1 ALA 333 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 1a5nC1 GLU 334 H 0.02 0.20 0.01 -0.55 8.60 8.29 1a5nC1 GLU 334 HA 0.01 0.17 0.47 -0.75 4.29 4.19 1a5nC1 GLU 334 HB2 0.06 0.05 0.07 -0.04 2.09 2.23 1a5nC1 GLU 334 HB3 0.08 0.02 0.07 -0.04 1.99 2.12 1a5nC1 GLU 334 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 1a5nC1 GLU 334 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 1a5nC1 SER 335 H 0.03 0.03 -0.54 -0.55 8.46 7.43 1a5nC1 SER 335 HA -0.00 0.13 0.55 -0.75 4.49 4.41 1a5nC1 SER 335 HB2 0.05 -0.01 0.01 -0.04 3.95 3.96 1a5nC1 SER 335 HB3 0.11 -0.00 0.01 -0.04 3.93 4.01 1a5nC1 ARG 336 H -0.11 0.20 -0.44 -0.55 8.46 7.56 1a5nC1 ARG 336 HA -0.12 0.09 0.66 -0.75 4.34 4.22 1a5nC1 ARG 336 HB2 -0.26 -0.02 0.07 -0.04 1.90 1.66 1a5nC1 ARG 336 HB3 -0.26 0.07 0.15 -0.04 1.80 1.72 1a5nC1 ARG 336 HG2 -0.15 0.05 -0.10 -0.04 1.67 1.42 1a5nC1 ARG 336 HG3 -0.13 0.05 0.01 -0.04 1.67 1.55 1a5nC1 ARG 336 HD2 -0.15 -0.16 -0.03 -0.04 3.22 2.84 1a5nC1 ARG 336 HD3 -0.43 -0.01 -0.06 -0.04 3.22 2.68 1a5nC1 ILE 337 H -0.10 0.58 0.05 -0.55 8.25 8.24 1a5nC1 ILE 337 HA -0.10 0.04 0.67 -0.75 4.18 4.04 1a5nC1 ILE 337 HB -0.04 0.02 0.13 -0.04 1.89 1.96 1a5nC1 ILE 337 HG12 -0.00 -0.01 -0.09 -0.04 1.49 1.35 1a5nC1 ILE 337 HG13 -0.09 0.01 -0.05 -0.04 1.21 1.04 1a5nC1 ILE 337 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1a5nC1 ILE 337 HD13 -0.00 0.00 -0.24 -0.04 0.88 0.60 1a5nC1 ARG 338 H -0.11 0.23 0.04 -0.55 8.46 8.07 1a5nC1 ARG 338 HA 0.00 0.22 0.98 -0.75 4.34 4.78 1a5nC1 ARG 338 HB2 -0.12 -0.07 0.11 -0.04 1.90 1.79 1a5nC1 ARG 338 HB3 0.01 -0.07 0.01 -0.04 1.80 1.71 1a5nC1 ARG 338 HG2 -0.35 0.08 -0.14 -0.04 1.67 1.21 1a5nC1 ARG 338 HG3 -0.19 -0.03 -0.90 -0.04 1.67 0.51 1a5nC1 ARG 338 HD2 -0.58 -0.06 0.02 -0.04 3.22 2.55 1a5nC1 ARG 338 HD3 -0.58 0.20 -0.02 -0.04 3.22 2.78 1a5nC1 ARG 339 H -0.01 0.28 0.12 -0.55 8.46 8.30 1a5nC1 ARG 339 HA -0.16 0.04 0.33 -0.75 4.34 3.80 1a5nC1 ARG 339 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 1a5nC1 ARG 339 HB3 0.00 0.01 0.15 -0.04 1.80 1.92 1a5nC1 ARG 339 HG2 -0.05 0.02 -0.13 -0.04 1.67 1.47 1a5nC1 ARG 339 HG3 0.11 -0.01 0.05 -0.04 1.67 1.79 1a5nC1 ARG 339 HD2 0.06 0.01 0.00 -0.04 3.22 3.26 1a5nC1 ARG 339 HD3 0.17 0.03 0.01 -0.04 3.22 3.39 1a5nC1 GLU 340 H -0.01 0.12 -0.21 -0.55 8.60 7.96 1a5nC1 GLU 340 HA -0.07 0.05 0.40 -0.75 4.29 3.92 1a5nC1 GLU 340 HB2 0.06 0.06 0.05 -0.04 2.09 2.22 1a5nC1 GLU 340 HB3 0.02 0.01 -0.00 -0.04 1.99 1.97 1a5nC1 GLU 340 HG2 0.05 0.10 -0.10 -0.04 2.34 2.35 1a5nC1 GLU 340 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 1a5nC1 THR 341 H -0.07 0.20 -0.08 -0.55 8.28 7.78 1a5nC1 THR 341 HA -0.07 0.06 0.60 -0.75 4.39 4.24 1a5nC1 THR 341 HB -0.04 0.01 0.13 -0.04 4.32 4.38 1a5nC1 THR 341 HG23 -0.04 0.04 0.09 -0.04 1.22 1.27 1a5nC1 ILE 342 H -0.17 0.47 -0.12 -0.55 8.25 7.88 1a5nC1 ILE 342 HA -0.14 0.01 0.38 -0.75 4.18 3.68 1a5nC1 ILE 342 HB -0.37 0.07 0.12 -0.04 1.89 1.67 1a5nC1 ILE 342 HG12 -0.16 -0.05 -0.02 -0.04 1.49 1.21 1a5nC1 ILE 342 HG13 -0.16 0.20 -0.04 -0.04 1.21 1.17 1a5nC1 ILE 342 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.62 1a5nC1 ILE 342 HD13 -0.22 -0.02 -0.16 -0.04 0.88 0.44 1a5nC1 ALA 343 H -0.40 0.54 -0.10 -0.55 8.40 7.89 1a5nC1 ALA 343 HA -0.28 0.03 0.42 -0.75 4.34 3.76 1a5nC1 ALA 343 HB3 -0.32 -0.02 0.16 -0.04 1.41 1.19 1a5nC1 ALA 344 H -0.13 0.44 -0.13 -0.55 8.40 8.03 1a5nC1 ALA 344 HA -0.07 -0.02 0.20 -0.75 4.34 3.69 1a5nC1 ALA 344 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 1a5nC1 GLU 345 H -0.15 0.55 -0.28 -0.55 8.60 8.18 1a5nC1 GLU 345 HA -0.55 -0.02 0.26 -0.75 4.29 3.23 1a5nC1 GLU 345 HB2 -0.15 0.06 0.10 -0.04 2.09 2.05 1a5nC1 GLU 345 HB3 -0.10 0.22 0.09 -0.04 1.99 2.16 1a5nC1 GLU 345 HG2 0.01 0.02 -0.27 -0.04 2.34 2.05 1a5nC1 GLU 345 HG3 -0.33 -0.06 -0.05 -0.04 2.34 1.86 1a5nC1 ASP 346 H -0.06 0.37 -0.30 -0.55 8.40 7.86 1a5nC1 ASP 346 HA 0.07 0.03 0.39 -0.75 4.63 4.37 1a5nC1 ASP 346 HB2 0.03 0.18 0.12 -0.04 2.71 3.01 1a5nC1 ASP 346 HB3 0.06 -0.01 0.01 -0.04 2.70 2.73 1a5nC1 VAL 347 H -0.03 0.34 -0.17 -0.55 8.24 7.83 1a5nC1 VAL 347 HA 0.04 0.06 0.49 -0.75 4.13 3.97 1a5nC1 VAL 347 HB -0.03 0.09 0.11 -0.04 2.12 2.25 1a5nC1 VAL 347 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1a5nC1 VAL 347 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 1a5nC1 LEU 348 H -0.15 0.64 -0.06 -0.55 8.37 8.25 1a5nC1 LEU 348 HA -0.06 0.01 0.29 -0.75 4.35 3.83 1a5nC1 LEU 348 HB2 -0.63 0.09 -0.01 -0.04 1.64 1.05 1a5nC1 LEU 348 HB3 -0.24 -0.02 -0.09 -0.04 1.64 1.25 1a5nC1 LEU 348 HG -0.12 0.05 -0.11 -0.04 1.64 1.42 1a5nC1 LEU 348 HD13 -0.11 -0.01 -0.21 -0.04 0.93 0.56 1a5nC1 LEU 348 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 1a5nC1 HIS 349 H -0.06 0.37 -0.56 -0.55 8.41 7.61 1a5nC1 HIS 349 HA -0.05 0.10 0.57 -0.75 4.63 4.50 1a5nC1 HIS 349 HB2 -0.05 0.12 0.17 -0.04 3.26 3.46 1a5nC1 HIS 349 HB3 -0.10 -0.01 -0.05 -0.04 3.20 2.99 1a5nC1 HIS 349 HD2 -0.11 0.05 -0.13 -0.04 6.97 6.73 1a5nC1 HIS 349 HE1 0.13 0.30 -0.14 -0.04 7.75 7.99 1a5nC1 ASP 350 H 0.11 0.36 -0.06 -0.55 8.40 8.26 1a5nC1 ASP 350 HA 0.20 0.01 0.37 -0.75 4.63 4.45 1a5nC1 ASP 350 HB2 0.17 0.08 0.20 -0.04 2.71 3.12 1a5nC1 ASP 350 HB3 0.10 0.05 0.09 -0.04 2.70 2.90 1a5nC1 LEU 351 H 0.03 0.33 -0.35 -0.55 8.37 7.83 1a5nC1 LEU 351 HA 0.07 0.07 0.62 -0.75 4.35 4.36 1a5nC1 LEU 351 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.61 1a5nC1 LEU 351 HB3 0.04 -0.05 0.02 -0.04 1.64 1.60 1a5nC1 LEU 351 HG 0.03 0.14 -0.07 -0.04 1.64 1.70 1a5nC1 LEU 351 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 1a5nC1 LEU 351 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 1a5nC1 GLY 352 H -0.00 0.31 -0.32 -0.55 8.43 7.87 1a5nC1 GLY 352 HA2 -0.00 0.19 0.36 -0.51 4.01 4.04 1a5nC1 GLY 352 HA3 0.05 0.07 0.76 -0.51 4.01 4.37 1a5nC1 ALA 353 H 0.02 0.41 0.09 -0.55 8.40 8.38 1a5nC1 ALA 353 HA 0.05 0.35 0.55 -0.75 4.34 4.54 1a5nC1 ALA 353 HB3 0.09 -0.06 -0.02 -0.04 1.41 1.39 1a5nC1 PHE 354 H 0.06 0.25 -0.04 -0.55 8.34 8.06 1a5nC1 PHE 354 HA -0.15 0.11 0.70 -0.75 4.62 4.53 1a5nC1 PHE 354 HB2 -0.91 -0.04 -0.11 -0.04 3.15 2.05 1a5nC1 PHE 354 HB3 -0.79 0.02 -0.13 -0.04 3.06 2.12 1a5nC1 PHE 354 HD2 -0.14 -0.00 -0.41 -0.04 7.28 6.69 1a5nC1 PHE 354 HE2 -0.01 -0.07 -0.16 -0.04 7.38 7.10 1a5nC1 PHE 354 HZ -0.01 -0.00 -0.31 -0.04 7.32 6.96 1a5nC1 SER 355 H -0.07 0.39 0.20 -0.55 8.46 8.43 1a5nC1 SER 355 HA 0.00 0.22 0.90 -0.75 4.49 4.85 1a5nC1 SER 355 HB2 -0.05 -0.07 -0.00 -0.04 3.95 3.78 1a5nC1 SER 355 HB3 -0.04 -0.07 0.11 -0.04 3.93 3.89 1a5nC1 LEU 356 H 0.07 0.23 0.25 -0.55 8.37 8.37 1a5nC1 LEU 356 HA 0.07 0.37 1.02 -0.75 4.35 5.05 1a5nC1 LEU 356 HB2 0.04 -0.11 -0.09 -0.04 1.64 1.44 1a5nC1 LEU 356 HB3 0.08 -0.00 0.03 -0.04 1.64 1.70 1a5nC1 LEU 356 HG -0.02 0.10 -0.15 -0.04 1.64 1.53 1a5nC1 LEU 356 HD13 -0.10 -0.00 -0.47 -0.04 0.93 0.32 1a5nC1 LEU 356 HD23 -0.15 -0.02 -0.16 -0.04 0.89 0.52 1a5nC1 THR 357 H 0.11 0.56 0.24 -0.55 8.28 8.64 1a5nC1 THR 357 HA 0.13 0.10 0.81 -0.75 4.39 4.67 1a5nC1 THR 357 HB -0.02 0.00 0.03 -0.04 4.32 4.29 1a5nC1 THR 357 HG23 -0.10 -0.00 -0.20 -0.04 1.22 0.88 1a5nC1 SER 358 H 0.06 0.57 0.30 -0.55 8.46 8.85 1a5nC1 SER 358 HA 0.04 0.13 0.61 -0.75 4.49 4.51 1a5nC1 SER 358 HB2 0.07 -0.25 0.08 -0.04 3.95 3.81 1a5nC1 SER 358 HB3 0.14 0.11 -0.13 -0.04 3.93 4.01 1a5nC1 SER 359 H -0.04 0.05 0.09 -0.55 8.46 8.01 1a5nC1 SER 359 HA -0.07 0.16 0.88 -0.75 4.49 4.71 1a5nC1 SER 359 HB2 -0.08 -0.07 -0.54 -0.04 3.95 3.22 1a5nC1 SER 359 HB3 -0.07 0.10 -0.07 -0.04 3.93 3.85 1a5nC1 ASP 360 H -0.14 0.23 0.15 -0.55 8.40 8.09 1a5nC1 ASP 360 HA -0.37 0.18 0.23 -0.75 4.63 3.92 1a5nC1 ASP 360 HB2 -0.53 -0.13 -0.11 -0.04 2.71 1.89 1a5nC1 ASP 360 HB3 -0.23 0.13 0.10 -0.04 2.70 2.66 1a5nC1 SER 361 H -0.07 0.10 0.10 -0.55 8.46 8.05 1a5nC1 SER 361 HA -0.10 -0.05 0.16 -0.75 4.49 3.75 1a5nC1 SER 361 HB2 -0.09 0.09 0.01 -0.04 3.95 3.91 1a5nC1 SER 361 HB3 -0.11 -0.04 0.08 -0.04 3.93 3.82 1a5nC1 GLN 362 H -0.10 0.31 0.27 -0.55 8.47 8.40 1a5nC1 GLN 362 HA -0.11 -0.01 0.41 -0.75 4.36 3.89 1a5nC1 GLN 362 HB2 -0.04 0.14 -0.02 -0.04 2.15 2.19 1a5nC1 GLN 362 HB3 -0.06 0.03 0.25 -0.04 2.02 2.19 1a5nC1 GLN 362 HG2 -0.06 0.03 0.10 -0.04 2.40 2.42 1a5nC1 GLN 362 HG3 -0.05 -0.15 -0.04 -0.04 2.39 2.11 1a5nC1 GLN 362 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1a5nC1 GLN 362 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1a5nC1 ALA 363 H -0.20 0.36 -0.40 -0.55 8.40 7.61 1a5nC1 ALA 363 HA -0.21 0.14 0.68 -0.75 4.34 4.20 1a5nC1 ALA 363 HB3 -0.68 0.02 -0.04 -0.04 1.41 0.67 1a5nC1 MET 364 H -0.15 0.04 -0.01 -0.55 8.47 7.80 1a5nC1 MET 364 HA -0.16 -0.02 0.29 -0.75 4.52 3.87 1a5nC1 MET 364 HB2 -0.10 0.35 0.56 -0.04 2.15 2.91 1a5nC1 MET 364 HB3 -0.11 -0.11 0.24 -0.04 2.03 2.01 1a5nC1 MET 364 HG2 -0.14 -0.04 -0.02 -0.04 2.63 2.39 1a5nC1 MET 364 HG3 -0.10 0.04 -0.29 -0.04 2.56 2.17 1a5nC1 MET 364 HE3 -0.07 -0.03 -0.05 -0.04 2.10 1.90 1a5nC1 GLY 365 H -0.13 0.05 0.11 -0.55 8.43 7.92 1a5nC1 GLY 365 HA2 -0.09 0.02 0.45 -0.51 4.01 3.88 1a5nC1 GLY 365 HA3 -0.13 0.35 0.01 -0.51 4.01 3.73 1a5nC1 ARG 366 H -0.08 0.25 0.00 -0.55 8.46 8.09 1a5nC1 ARG 366 HA -0.08 0.11 0.91 -0.75 4.34 4.53 1a5nC1 ARG 366 HB2 -0.07 0.05 0.07 -0.04 1.90 1.91 1a5nC1 ARG 366 HB3 -0.08 0.01 -0.03 -0.04 1.80 1.67 1a5nC1 ARG 366 HG2 -0.08 0.05 -0.19 -0.04 1.67 1.41 1a5nC1 ARG 366 HG3 -0.08 -0.07 -0.26 -0.04 1.67 1.22 1a5nC1 ARG 366 HD2 -0.06 0.07 -0.08 -0.04 3.22 3.11 1a5nC1 ARG 366 HD3 -0.08 0.01 -0.07 -0.04 3.22 3.04 1a5nC1 VAL 367 H -0.07 0.20 0.10 -0.55 8.24 7.92 1a5nC1 VAL 367 HA -0.07 -0.01 0.27 -0.75 4.13 3.56 1a5nC1 VAL 367 HB -0.07 -0.05 0.12 -0.04 2.12 2.07 1a5nC1 VAL 367 HG13 -0.04 0.02 -0.03 -0.04 0.97 0.89 1a5nC1 VAL 367 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.84 1a5nC1 GLY 368 H -0.05 0.06 -0.33 -0.55 8.43 7.56 1a5nC1 GLY 368 HA2 -0.03 0.23 0.63 -0.51 4.01 4.33 1a5nC1 GLY 368 HA3 -0.03 0.08 0.24 -0.51 4.01 3.79 1a5nC1 GLU 369 H -0.06 0.44 -0.31 -0.55 8.60 8.12 1a5nC1 GLU 369 HA -0.04 0.27 0.94 -0.75 4.29 4.70 1a5nC1 GLU 369 HB2 -0.07 -0.00 0.04 -0.04 2.09 2.01 1a5nC1 GLU 369 HB3 -0.06 0.03 0.14 -0.04 1.99 2.06 1a5nC1 GLU 369 HG2 -0.10 0.19 -0.16 -0.04 2.34 2.23 1a5nC1 GLU 369 HG3 -0.09 -0.19 -0.39 -0.04 2.34 1.63 1a5nC1 VAL 370 H -0.07 0.21 -0.10 -0.55 8.24 7.72 1a5nC1 VAL 370 HA -0.09 0.10 0.25 -0.75 4.13 3.63 1a5nC1 VAL 370 HB -0.11 0.03 -0.01 -0.04 2.12 1.98 1a5nC1 VAL 370 HG13 -0.08 0.03 -0.31 -0.04 0.97 0.56 1a5nC1 VAL 370 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 1a5nC1 ILE 371 H -0.18 0.14 -0.14 -0.55 8.25 7.51 1a5nC1 ILE 371 HA -0.78 0.09 0.44 -0.75 4.18 3.18 1a5nC1 ILE 371 HB -0.10 0.12 0.07 -0.04 1.89 1.94 1a5nC1 ILE 371 HG12 -1.10 -0.00 -0.05 -0.04 1.49 0.29 1a5nC1 ILE 371 HG13 -0.24 -0.14 -0.08 -0.04 1.21 0.71 1a5nC1 ILE 371 HG23 -0.11 0.02 -0.08 -0.04 0.93 0.71 1a5nC1 ILE 371 HD13 0.17 0.10 -0.13 -0.04 0.88 0.97 1a5nC1 LEU 372 H -0.07 0.08 -0.17 -0.55 8.37 7.66 1a5nC1 LEU 372 HA 0.05 0.08 0.32 -0.75 4.35 4.05 1a5nC1 LEU 372 HB2 0.03 0.21 0.19 -0.04 1.64 2.03 1a5nC1 LEU 372 HB3 -0.02 -0.10 0.13 -0.04 1.64 1.62 1a5nC1 LEU 372 HG 0.06 -0.01 0.03 -0.04 1.64 1.68 1a5nC1 LEU 372 HD13 0.13 0.02 0.08 -0.04 0.93 1.13 1a5nC1 LEU 372 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.65 1a5nC1 ARG 373 H -0.07 0.50 -0.26 -0.55 8.46 8.08 1a5nC1 ARG 373 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1a5nC1 ARG 373 HB2 -0.07 0.06 0.12 -0.04 1.90 1.98 1a5nC1 ARG 373 HB3 -0.04 0.05 -0.00 -0.04 1.80 1.77 1a5nC1 ARG 373 HG2 -0.02 0.00 0.05 -0.04 1.67 1.66 1a5nC1 ARG 373 HG3 -0.04 -0.07 0.07 -0.04 1.67 1.58 1a5nC1 ARG 373 HD2 -0.04 -0.17 -0.01 -0.04 3.22 2.96 1a5nC1 ARG 373 HD3 -0.02 0.41 0.14 -0.04 3.22 3.71 1a5nC1 THR 374 H -0.19 0.42 -0.25 -0.55 8.28 7.71 1a5nC1 THR 374 HA -0.14 -0.00 0.37 -0.75 4.39 3.86 1a5nC1 THR 374 HB -0.54 0.12 0.14 -0.04 4.32 4.00 1a5nC1 THR 374 HG23 -0.28 0.00 -0.10 -0.04 1.22 0.81 1a5nC1 TRP 375 H -0.17 0.50 -0.28 -0.55 7.97 7.47 1a5nC1 TRP 375 HA -0.06 0.01 0.42 -0.75 4.62 4.24 1a5nC1 TRP 375 HB2 -0.07 0.19 0.02 -0.04 3.23 3.33 1a5nC1 TRP 375 HB3 -0.03 -0.10 -0.04 -0.04 3.23 3.02 1a5nC1 TRP 375 HD1 -0.24 0.07 -0.15 -0.04 7.22 6.86 1a5nC1 TRP 375 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 1a5nC1 TRP 375 HE3 -0.06 -0.08 -0.03 -0.04 7.59 7.38 1a5nC1 TRP 375 HZ2 0.30 0.01 -0.08 -0.04 7.44 7.64 1a5nC1 TRP 375 HZ3 -0.01 -0.03 -0.06 -0.04 7.13 6.98 1a5nC1 TRP 375 HH2 0.09 0.18 0.04 -0.04 7.19 7.45 1a5nC1 GLN 376 H 0.07 0.38 -0.30 -0.55 8.47 8.07 1a5nC1 GLN 376 HA 0.09 -0.04 0.44 -0.75 4.36 4.10 1a5nC1 GLN 376 HB2 0.03 0.16 0.12 -0.04 2.15 2.42 1a5nC1 GLN 376 HB3 0.05 -0.08 0.00 -0.04 2.02 1.96 1a5nC1 GLN 376 HG2 0.02 -0.06 -0.05 -0.04 2.40 2.27 1a5nC1 GLN 376 HG3 0.05 0.21 0.00 -0.04 2.39 2.62 1a5nC1 GLN 376 HE21 0.03 -0.12 -0.12 -0.04 6.97 6.72 1a5nC1 GLN 376 HE22 0.03 0.52 -0.09 -0.04 7.69 8.11 1a5nC1 VAL 377 H -0.00 0.57 -0.24 -0.55 8.24 8.02 1a5nC1 VAL 377 HA 0.04 -0.03 0.44 -0.75 4.13 3.83 1a5nC1 VAL 377 HB 0.06 0.20 0.17 -0.04 2.12 2.51 1a5nC1 VAL 377 HG13 0.15 -0.02 -0.05 -0.04 0.97 1.00 1a5nC1 VAL 377 HG23 -0.02 0.04 0.01 -0.04 0.95 0.93 1a5nC1 ALA 378 H -0.26 0.51 -0.09 -0.55 8.40 8.01 1a5nC1 ALA 378 HA -0.61 0.04 0.30 -0.75 4.34 3.32 1a5nC1 ALA 378 HB3 -0.55 0.03 0.07 -0.04 1.41 0.91 1a5nC1 HIS 379 H 0.11 0.58 -0.26 -0.55 8.41 8.30 1a5nC1 HIS 379 HA 0.00 -0.06 0.43 -0.75 4.63 4.25 1a5nC1 HIS 379 HB2 0.02 -0.07 0.15 -0.04 3.26 3.31 1a5nC1 HIS 379 HB3 0.02 0.21 0.22 -0.04 3.20 3.61 1a5nC1 HIS 379 HD2 0.01 0.08 0.01 -0.04 6.97 7.03 1a5nC1 HIS 379 HE1 0.01 0.05 0.00 -0.04 7.75 7.77 1a5nC1 ARG 380 H 0.09 0.64 -0.01 -0.55 8.46 8.62 1a5nC1 ARG 380 HA -0.16 -0.02 0.47 -0.75 4.34 3.87 1a5nC1 ARG 380 HB2 0.05 0.13 0.22 -0.04 1.90 2.26 1a5nC1 ARG 380 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 1a5nC1 ARG 380 HG2 0.21 0.05 0.14 -0.04 1.67 2.03 1a5nC1 ARG 380 HG3 0.08 -0.03 0.05 -0.04 1.67 1.72 1a5nC1 ARG 380 HD2 0.02 -0.04 0.09 -0.04 3.22 3.24 1a5nC1 ARG 380 HD3 0.10 0.01 0.09 -0.04 3.22 3.38 1a5nC1 MET 381 H -0.02 0.59 -0.27 -0.55 8.47 8.22 1a5nC1 MET 381 HA 0.02 0.02 0.57 -0.75 4.52 4.37 1a5nC1 MET 381 HB2 0.03 0.10 0.10 -0.04 2.15 2.34 1a5nC1 MET 381 HB3 0.08 -0.02 0.01 -0.04 2.03 2.06 1a5nC1 MET 381 HG2 0.08 0.06 -0.03 -0.04 2.63 2.69 1a5nC1 MET 381 HG3 0.17 0.04 -0.03 -0.04 2.56 2.70 1a5nC1 MET 381 HE3 0.05 -0.02 -0.13 -0.04 2.10 1.95 1a5nC1 LYS 382 H -0.05 0.53 -0.05 -0.55 8.42 8.30 1a5nC1 LYS 382 HA 0.01 0.20 0.43 -0.75 4.32 4.21 1a5nC1 LYS 382 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1a5nC1 LYS 382 HB3 -0.05 0.08 0.19 -0.04 1.79 1.97 1a5nC1 LYS 382 HG2 -0.00 0.02 -0.39 -0.04 1.46 1.05 1a5nC1 LYS 382 HG3 0.03 -0.04 -0.08 -0.04 1.46 1.32 1a5nC1 LYS 382 HD2 0.08 -0.09 -0.08 -0.04 1.69 1.56 1a5nC1 LYS 382 HD3 0.07 -0.05 -0.16 -0.04 1.68 1.49 1a5nC1 LYS 382 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 1a5nC1 LYS 382 HE3 0.06 -0.06 -0.08 -0.04 2.99 2.88 1a5nC1 VAL 383 H -0.16 0.56 -0.07 -0.55 8.24 8.01 1a5nC1 VAL 383 HA -0.07 -0.01 0.37 -0.75 4.13 3.67 1a5nC1 VAL 383 HB -0.20 0.08 0.19 -0.04 2.12 2.15 1a5nC1 VAL 383 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.76 1a5nC1 VAL 383 HG23 -0.35 0.00 0.05 -0.04 0.95 0.61 1a5nC1 GLN 384 H -0.04 0.39 -0.26 -0.55 8.47 8.02 1a5nC1 GLN 384 HA -0.01 0.08 0.67 -0.75 4.36 4.35 1a5nC1 GLN 384 HB2 0.01 0.07 0.19 -0.04 2.15 2.37 1a5nC1 GLN 384 HB3 0.01 -0.08 0.06 -0.04 2.02 1.98 1a5nC1 GLN 384 HG2 -0.00 -0.08 0.04 -0.04 2.40 2.33 1a5nC1 GLN 384 HG3 -0.02 0.13 0.12 -0.04 2.39 2.57 1a5nC1 GLN 384 HE21 0.05 -0.05 0.03 -0.04 6.97 6.96 1a5nC1 GLN 384 HE22 0.01 0.18 -0.02 -0.04 7.69 7.82 1a5nC1 ARG 385 H 0.01 0.72 0.07 -0.55 8.46 8.71 1a5nC1 ARG 385 HA 0.02 0.16 1.05 -0.75 4.34 4.81 1a5nC1 ARG 385 HB2 0.04 0.09 0.00 -0.04 1.90 1.99 1a5nC1 ARG 385 HB3 0.03 -0.08 0.13 -0.04 1.80 1.84 1a5nC1 ARG 385 HG2 0.02 -0.04 -0.24 -0.04 1.67 1.37 1a5nC1 ARG 385 HG3 0.03 0.10 0.11 -0.04 1.67 1.86 1a5nC1 ARG 385 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 1a5nC1 ARG 385 HD3 0.04 -0.07 0.01 -0.04 3.22 3.16 1a5nC1 GLY 386 H 0.01 0.46 0.02 -0.55 8.43 8.37 1a5nC1 GLY 386 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1a5nC1 GLY 386 HA3 0.02 -0.00 0.50 -0.51 4.01 4.01 1a5nC1 ALA 387 H 0.03 0.05 0.17 -0.55 8.40 8.09 1a5nC1 ALA 387 HA 0.06 -0.01 0.51 -0.75 4.34 4.15 1a5nC1 ALA 387 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1a5nC1 LEU 388 H 0.10 -0.00 0.21 -0.55 8.37 8.13 1a5nC1 LEU 388 HA 0.08 0.23 0.60 -0.75 4.35 4.50 1a5nC1 LEU 388 HB2 0.20 -0.16 0.09 -0.04 1.64 1.74 1a5nC1 LEU 388 HB3 0.16 -0.01 0.11 -0.04 1.64 1.86 1a5nC1 LEU 388 HG 0.16 -0.03 0.08 -0.04 1.64 1.81 1a5nC1 LEU 388 HD13 0.31 -0.01 0.00 -0.04 0.93 1.20 1a5nC1 LEU 388 HD23 0.14 0.05 0.00 -0.04 0.89 1.05 1a5nC1 ALA 389 H 0.04 0.20 0.18 -0.55 8.40 8.27 1a5nC1 ALA 389 HA -0.00 0.11 0.34 -0.75 4.34 4.04 1a5nC1 ALA 389 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 1a5nC1 GLU 390 H -0.06 -0.01 -0.38 -0.55 8.60 7.60 1a5nC1 GLU 390 HA -0.22 0.19 0.64 -0.75 4.29 4.14 1a5nC1 GLU 390 HB2 -0.88 -0.04 -0.02 -0.04 2.09 1.10 1a5nC1 GLU 390 HB3 -1.26 -0.01 0.07 -0.04 1.99 0.75 1a5nC1 GLU 390 HG2 -0.57 0.03 0.01 -0.04 2.34 1.77 1a5nC1 GLU 390 HG3 -0.26 0.02 -0.06 -0.04 2.34 2.00 1a5nC1 GLU 391 H -0.00 0.40 -0.28 -0.55 8.60 8.17 1a5nC1 GLU 391 HA 0.07 -0.11 0.47 -0.75 4.29 3.97 1a5nC1 GLU 391 HB2 0.04 0.20 0.13 -0.04 2.09 2.42 1a5nC1 GLU 391 HB3 0.05 0.12 0.02 -0.04 1.99 2.14 1a5nC1 GLU 391 HG2 0.15 -0.11 0.14 -0.04 2.34 2.48 1a5nC1 GLU 391 HG3 0.09 0.03 0.17 -0.04 2.34 2.60 1a5nC1 THR 392 H 0.04 0.16 0.26 -0.55 8.28 8.19 1a5nC1 THR 392 HA 0.00 0.12 0.77 -0.75 4.39 4.53 1a5nC1 THR 392 HB -0.01 0.13 -0.08 -0.04 4.32 4.33 1a5nC1 THR 392 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.17 1a5nC1 GLY 393 H 0.00 0.11 0.12 -0.55 8.43 8.12 1a5nC1 GLY 393 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 1a5nC1 GLY 393 HA3 0.01 0.10 0.42 -0.51 4.01 4.04 1a5nC1 ASP 394 H -0.01 0.14 0.08 -0.55 8.40 8.06 1a5nC1 ASP 394 HA -0.02 0.20 0.71 -0.75 4.63 4.77 1a5nC1 ASP 394 HB2 -0.04 -0.05 0.14 -0.04 2.71 2.72 1a5nC1 ASP 394 HB3 -0.07 0.02 0.26 -0.04 2.70 2.86 1a5nC1 ASN 395 H 0.02 0.52 -0.10 -0.55 8.53 8.42 1a5nC1 ASN 395 HA 0.05 0.19 0.66 -0.75 4.76 4.91 1a5nC1 ASN 395 HB2 0.07 -0.07 0.10 -0.04 2.88 2.94 1a5nC1 ASN 395 HB3 0.04 0.11 -0.24 -0.04 2.79 2.66 1a5nC1 ASN 395 HD21 0.04 0.11 -0.02 -0.04 7.03 7.12 1a5nC1 ASN 395 HD22 0.03 0.02 -0.15 -0.04 7.74 7.60 1a5nC1 ASP 396 H 0.10 0.73 0.32 -0.55 8.40 9.00 1a5nC1 ASP 396 HA 0.09 0.20 0.96 -0.75 4.63 5.13 1a5nC1 ASP 396 HB2 0.08 0.04 0.12 -0.04 2.71 2.91 1a5nC1 ASP 396 HB3 0.08 -0.04 0.20 -0.04 2.70 2.89 1a5nC1 ASN 397 H 0.07 0.17 -0.11 -0.55 8.53 8.10 1a5nC1 ASN 397 HA 0.02 0.05 0.37 -0.75 4.76 4.44 1a5nC1 ASN 397 HB2 0.07 0.05 0.12 -0.04 2.88 3.08 1a5nC1 ASN 397 HB3 0.04 0.06 0.04 -0.04 2.79 2.89 1a5nC1 ASN 397 HD21 0.03 0.28 0.19 -0.04 7.03 7.48 1a5nC1 ASN 397 HD22 0.03 0.01 0.09 -0.04 7.74 7.84 1a5nC1 PHE 398 H 0.19 0.13 -0.13 -0.55 8.34 7.98 1a5nC1 PHE 398 HA -0.05 0.13 0.41 -0.75 4.62 4.36 1a5nC1 PHE 398 HB2 -0.01 0.08 0.01 -0.04 3.15 3.19 1a5nC1 PHE 398 HB3 0.01 -0.06 -0.05 -0.04 3.06 2.92 1a5nC1 PHE 398 HD2 -0.04 -0.04 -0.09 -0.04 7.28 7.07 1a5nC1 PHE 398 HE2 -0.10 0.06 -0.00 -0.04 7.38 7.29 1a5nC1 PHE 398 HZ 0.03 0.06 0.04 -0.04 7.32 7.40 1a5nC1 ARG 399 H 0.13 0.10 -0.19 -0.55 8.46 7.94 1a5nC1 ARG 399 HA 0.08 0.13 0.42 -0.75 4.34 4.21 1a5nC1 ARG 399 HB2 0.16 -0.04 0.13 -0.04 1.90 2.11 1a5nC1 ARG 399 HB3 0.11 0.06 0.14 -0.04 1.80 2.07 1a5nC1 ARG 399 HG2 0.03 -0.04 -0.12 -0.04 1.67 1.50 1a5nC1 ARG 399 HG3 0.28 0.06 0.09 -0.04 1.67 2.06 1a5nC1 ARG 399 HD2 0.06 -0.05 0.02 -0.04 3.22 3.20 1a5nC1 ARG 399 HD3 -0.07 0.05 0.03 -0.04 3.22 3.19 1a5nC1 VAL 400 H 0.07 0.44 -0.21 -0.55 8.24 7.98 1a5nC1 VAL 400 HA 0.51 0.03 0.39 -0.75 4.13 4.30 1a5nC1 VAL 400 HB 0.02 0.09 0.09 -0.04 2.12 2.27 1a5nC1 VAL 400 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1a5nC1 VAL 400 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 1a5nC1 LYS 401 H -0.08 0.53 -0.09 -0.55 8.42 8.23 1a5nC1 LYS 401 HA 0.03 -0.03 0.32 -0.75 4.32 3.89 1a5nC1 LYS 401 HB2 -0.45 0.08 0.15 -0.04 1.87 1.61 1a5nC1 LYS 401 HB3 -0.10 0.08 0.06 -0.04 1.79 1.79 1a5nC1 LYS 401 HG2 -0.04 0.11 -0.06 -0.04 1.46 1.43 1a5nC1 LYS 401 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.35 1a5nC1 LYS 401 HD2 -0.01 -0.06 -0.14 -0.04 1.69 1.44 1a5nC1 LYS 401 HD3 0.04 0.12 -0.08 -0.04 1.68 1.72 1a5nC1 LYS 401 HE2 -0.00 -0.08 -0.21 -0.04 2.99 2.66 1a5nC1 LYS 401 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.76 1a5nC1 ARG 402 H -0.35 0.50 -0.14 -0.55 8.46 7.92 1a5nC1 ARG 402 HA -0.09 0.07 0.46 -0.75 4.34 4.03 1a5nC1 ARG 402 HB2 -0.50 -0.02 0.12 -0.04 1.90 1.46 1a5nC1 ARG 402 HB3 -0.18 -0.02 0.19 -0.04 1.80 1.75 1a5nC1 ARG 402 HG2 -0.33 -0.04 -0.24 -0.04 1.67 1.02 1a5nC1 ARG 402 HG3 -0.13 0.07 -0.03 -0.04 1.67 1.54 1a5nC1 ARG 402 HD2 0.06 -0.14 0.03 -0.04 3.22 3.13 1a5nC1 ARG 402 HD3 -0.05 0.10 -0.07 -0.04 3.22 3.15 1a5nC1 TYR 403 H 0.22 0.48 -0.13 -0.55 8.29 8.30 1a5nC1 TYR 403 HA -0.13 0.15 0.51 -0.75 4.56 4.33 1a5nC1 TYR 403 HB2 -0.18 0.07 0.11 -0.04 3.06 3.02 1a5nC1 TYR 403 HB3 -0.74 -0.08 -0.09 -0.04 2.98 2.04 1a5nC1 TYR 403 HD2 -0.15 0.16 0.07 -0.04 7.15 7.19 1a5nC1 TYR 403 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.73 1a5nC1 ILE 404 H 0.13 0.62 -0.12 -0.55 8.25 8.33 1a5nC1 ILE 404 HA -0.30 0.04 0.42 -0.75 4.18 3.58 1a5nC1 ILE 404 HB 0.52 0.08 0.05 -0.04 1.89 2.50 1a5nC1 ILE 404 HG12 -0.16 -0.07 0.02 -0.04 1.49 1.24 1a5nC1 ILE 404 HG13 0.24 -0.01 0.03 -0.04 1.21 1.43 1a5nC1 ILE 404 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.85 1a5nC1 ILE 404 HD13 0.24 -0.03 -0.01 -0.04 0.88 1.04 1a5nC1 ALA 405 H -0.01 0.46 -0.36 -0.55 8.40 7.94 1a5nC1 ALA 405 HA -0.04 -0.20 0.41 -0.75 4.34 3.76 1a5nC1 ALA 405 HB3 0.01 0.08 0.15 -0.04 1.41 1.61 1a5nC1 LYS 406 H -0.12 0.30 -0.60 -0.55 8.42 7.45 1a5nC1 LYS 406 HA -0.02 0.33 0.50 -0.75 4.32 4.37 1a5nC1 LYS 406 HB2 -0.05 0.24 0.09 -0.04 1.87 2.10 1a5nC1 LYS 406 HB3 0.03 -0.21 -0.14 -0.04 1.79 1.43 1a5nC1 LYS 406 HG2 0.02 0.03 -0.28 -0.04 1.46 1.20 1a5nC1 LYS 406 HG3 -0.11 0.20 0.05 -0.04 1.46 1.55 1a5nC1 LYS 406 HD2 -0.27 -0.05 0.01 -0.04 1.69 1.34 1a5nC1 LYS 406 HD3 -0.02 -0.11 -0.16 -0.04 1.68 1.35 1a5nC1 LYS 406 HE2 -0.55 0.07 -0.20 -0.04 2.99 2.27 1a5nC1 LYS 406 HE3 -0.97 -0.13 -0.12 -0.04 2.99 1.72 1a5nC1 TYR 407 H -0.31 0.37 -0.19 -0.55 8.29 7.61 1a5nC1 TYR 407 HA 0.01 0.27 1.08 -0.75 4.56 5.17 1a5nC1 TYR 407 HB2 0.02 -0.13 0.16 -0.04 3.06 3.07 1a5nC1 TYR 407 HB3 -0.03 -0.01 -0.06 -0.04 2.98 2.84 1a5nC1 TYR 407 HD2 -0.05 -0.06 -0.01 -0.04 7.15 6.99 1a5nC1 TYR 407 HE2 -0.15 0.02 -0.07 -0.04 6.85 6.61 1a5nC1 THR 408 H -0.11 0.22 -0.25 -0.55 8.28 7.59 1a5nC1 THR 408 HA 0.07 0.18 0.98 -0.75 4.39 4.86 1a5nC1 THR 408 HB 0.06 0.35 0.24 -0.04 4.32 4.93 1a5nC1 THR 408 HG23 -0.11 -0.00 -0.19 -0.04 1.22 0.88 1a5nC1 ILE 409 H 0.02 0.08 0.27 -0.55 8.25 8.07 1a5nC1 ILE 409 HA 0.03 0.03 0.40 -0.75 4.18 3.90 1a5nC1 ILE 409 HB 0.08 0.00 0.13 -0.04 1.89 2.07 1a5nC1 ILE 409 HG12 -0.23 -0.01 0.01 -0.04 1.49 1.22 1a5nC1 ILE 409 HG13 -0.08 -0.01 -0.09 -0.04 1.21 0.99 1a5nC1 ILE 409 HG23 -0.23 -0.00 0.17 -0.04 0.93 0.83 1a5nC1 ILE 409 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 1a5nC1 ASN 410 H -0.05 0.49 0.12 -0.55 8.53 8.54 1a5nC1 ASN 410 HA -0.06 -0.03 0.43 -0.75 4.76 4.35 1a5nC1 ASN 410 HB2 -0.04 0.25 0.20 -0.04 2.88 3.25 1a5nC1 ASN 410 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.66 1a5nC1 ASN 410 HD21 -0.05 0.22 -0.05 -0.04 7.03 7.11 1a5nC1 ASN 410 HD22 -0.04 0.34 0.02 -0.04 7.74 8.02 1a5nC1 PRO 411 HA 0.01 0.03 0.39 -0.51 4.44 4.35 1a5nC1 PRO 411 HB2 0.04 0.05 -0.09 -0.04 2.28 2.25 1a5nC1 PRO 411 HB3 0.06 -0.07 0.00 -0.04 2.02 1.97 1a5nC1 PRO 411 HG2 0.08 -0.01 -0.00 -0.04 2.03 2.05 1a5nC1 PRO 411 HG3 0.05 0.07 0.15 -0.04 2.03 2.25 1a5nC1 PRO 411 HD2 0.01 0.21 -0.54 -0.04 3.68 3.32 1a5nC1 PRO 411 HD3 -0.00 0.26 -0.05 -0.04 3.65 3.81 1a5nC1 ALA 412 H 0.01 0.45 -0.37 -0.55 8.40 7.95 1a5nC1 ALA 412 HA -0.01 -0.02 0.21 -0.75 4.34 3.77 1a5nC1 ALA 412 HB3 0.02 0.03 -0.09 -0.04 1.41 1.33 1a5nC1 LEU 413 H -0.01 0.54 -0.14 -0.55 8.37 8.21 1a5nC1 LEU 413 HA -0.00 -0.05 0.49 -0.75 4.35 4.04 1a5nC1 LEU 413 HB2 -0.04 0.11 0.17 -0.04 1.64 1.83 1a5nC1 LEU 413 HB3 -0.04 -0.00 -0.06 -0.04 1.64 1.49 1a5nC1 LEU 413 HG -0.03 0.05 0.03 -0.04 1.64 1.65 1a5nC1 LEU 413 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1a5nC1 LEU 413 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 1a5nC1 THR 414 H -0.05 0.59 -0.09 -0.55 8.28 8.19 1a5nC1 THR 414 HA -0.12 0.05 0.32 -0.75 4.39 3.88 1a5nC1 THR 414 HB -0.05 0.09 0.06 -0.04 4.32 4.38 1a5nC1 THR 414 HG23 -0.43 -0.03 -0.15 -0.04 1.22 0.57 1a5nC1 HIS 415 H 0.06 0.31 -0.45 -0.55 8.41 7.79 1a5nC1 HIS 415 HA -0.03 0.21 0.92 -0.75 4.63 4.98 1a5nC1 HIS 415 HB2 -0.06 0.10 -0.04 -0.04 3.26 3.22 1a5nC1 HIS 415 HB3 -0.07 -0.04 0.03 -0.04 3.20 3.08 1a5nC1 HIS 415 HD2 -0.01 0.06 -0.17 -0.04 6.97 6.81 1a5nC1 HIS 415 HE1 0.04 -0.09 -0.23 -0.04 7.75 7.43 1a5nC1 GLY 416 H -0.00 0.41 -0.39 -0.55 8.43 7.90 1a5nC1 GLY 416 HA2 0.04 0.12 0.28 -0.51 4.01 3.94 1a5nC1 GLY 416 HA3 0.03 -0.06 0.30 -0.51 4.01 3.78 1a5nC1 ILE 417 H -0.00 0.59 0.07 -0.55 8.25 8.36 1a5nC1 ILE 417 HA -0.01 0.24 0.93 -0.75 4.18 4.57 1a5nC1 ILE 417 HB -0.44 -0.08 0.07 -0.04 1.89 1.40 1a5nC1 ILE 417 HG12 -0.12 0.06 -0.13 -0.04 1.49 1.26 1a5nC1 ILE 417 HG13 -0.11 -0.03 -0.26 -0.04 1.21 0.77 1a5nC1 ILE 417 HG23 -0.65 0.05 -0.30 -0.04 0.93 -0.00 1a5nC1 ILE 417 HD13 -0.31 -0.01 -0.22 -0.04 0.88 0.29 1a5nC1 ALA 418 H 0.07 0.24 0.00 -0.55 8.40 8.16 1a5nC1 ALA 418 HA 0.03 0.24 0.37 -0.75 4.34 4.23 1a5nC1 ALA 418 HB3 0.05 -0.00 -0.12 -0.04 1.41 1.30 1a5nC1 HIS 419 H 0.22 0.06 -0.54 -0.55 8.41 7.60 1a5nC1 HIS 419 HA 0.04 0.13 0.59 -0.75 4.63 4.65 1a5nC1 HIS 419 HB2 0.04 0.02 0.05 -0.04 3.26 3.33 1a5nC1 HIS 419 HB3 0.03 -0.03 0.00 -0.04 3.20 3.16 1a5nC1 HIS 419 HD2 0.06 -0.02 -0.09 -0.04 6.97 6.87 1a5nC1 HIS 419 HE1 0.09 0.22 0.32 -0.04 7.75 8.33 1a5nC1 GLU 420 H -0.24 0.35 -0.17 -0.55 8.60 7.99 1a5nC1 GLU 420 HA -0.03 0.21 0.92 -0.75 4.29 4.64 1a5nC1 GLU 420 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 1a5nC1 GLU 420 HB3 0.05 -0.04 -0.00 -0.04 1.99 1.96 1a5nC1 GLU 420 HG2 -0.73 -0.06 -0.15 -0.04 2.34 1.36 1a5nC1 GLU 420 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1a5nC1 VAL 421 H 0.01 0.41 0.18 -0.55 8.24 8.29 1a5nC1 VAL 421 HA 0.08 0.21 0.88 -0.75 4.13 4.54 1a5nC1 VAL 421 HB 0.11 -0.15 0.17 -0.04 2.12 2.20 1a5nC1 VAL 421 HG13 0.13 0.00 -0.18 -0.04 0.97 0.89 1a5nC1 VAL 421 HG23 0.10 0.01 -0.13 -0.04 0.95 0.89 1a5nC1 GLY 422 H 0.10 0.18 0.10 -0.55 8.43 8.26 1a5nC1 GLY 422 HA2 0.09 0.09 0.18 -0.51 4.01 3.86 1a5nC1 GLY 422 HA3 0.08 0.20 0.66 -0.51 4.01 4.43 1a5nC1 SER 423 H 0.13 0.33 -0.13 -0.55 8.46 8.25 1a5nC1 SER 423 HA 0.19 0.04 0.56 -0.75 4.49 4.53 1a5nC1 SER 423 HB2 0.36 -0.10 0.02 -0.04 3.95 4.19 1a5nC1 SER 423 HB3 0.35 0.08 -0.15 -0.04 3.93 4.17 1a5nC1 ILE 424 H 0.30 0.09 0.05 -0.55 8.25 8.14 1a5nC1 ILE 424 HA 0.18 0.22 0.72 -0.75 4.18 4.54 1a5nC1 ILE 424 HB 0.42 -0.05 0.13 -0.04 1.89 2.35 1a5nC1 ILE 424 HG12 0.16 0.11 -0.19 -0.04 1.49 1.54 1a5nC1 ILE 424 HG13 0.18 -0.12 -0.05 -0.04 1.21 1.17 1a5nC1 ILE 424 HG23 0.22 0.01 -0.17 -0.04 0.93 0.95 1a5nC1 ILE 424 HD13 0.14 -0.01 -0.29 -0.04 0.88 0.68 1a5nC1 GLU 425 H 0.12 0.48 -0.05 -0.55 8.60 8.60 1a5nC1 GLU 425 HA -0.07 0.09 0.66 -0.75 4.29 4.22 1a5nC1 GLU 425 HB2 0.06 0.07 -0.12 -0.04 2.09 2.06 1a5nC1 GLU 425 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 1a5nC1 GLU 425 HG2 -0.24 0.03 -0.08 -0.04 2.34 2.01 1a5nC1 GLU 425 HG3 0.16 -0.18 -0.62 -0.04 2.34 1.66 1a5nC1 VAL 426 H -0.08 0.07 0.03 -0.55 8.24 7.70 1a5nC1 VAL 426 HA -0.01 0.09 0.27 -0.75 4.13 3.73 1a5nC1 VAL 426 HB -0.11 0.16 0.03 -0.04 2.12 2.17 1a5nC1 VAL 426 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.59 1a5nC1 VAL 426 HG23 -0.09 -0.02 -0.03 -0.04 0.95 0.77 1a5nC1 GLY 427 H 0.01 0.68 0.26 -0.55 8.43 8.83 1a5nC1 GLY 427 HA2 0.03 -0.02 0.34 -0.51 4.01 3.84 1a5nC1 GLY 427 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 1a5nC1 LYS 428 H 0.04 0.30 -0.38 -0.55 8.42 7.82 1a5nC1 LYS 428 HA 0.05 0.24 0.70 -0.75 4.32 4.55 1a5nC1 LYS 428 HB2 0.07 0.01 0.11 -0.04 1.87 2.02 1a5nC1 LYS 428 HB3 0.07 0.04 0.07 -0.04 1.79 1.93 1a5nC1 LYS 428 HG2 0.06 0.12 -0.35 -0.04 1.46 1.25 1a5nC1 LYS 428 HG3 0.06 0.00 -0.22 -0.04 1.46 1.25 1a5nC1 LYS 428 HD2 0.10 -0.16 -0.15 -0.04 1.69 1.44 1a5nC1 LYS 428 HD3 0.09 -0.16 -0.27 -0.04 1.68 1.31 1a5nC1 LYS 428 HE2 0.07 0.28 -0.14 -0.04 2.99 3.16 1a5nC1 LYS 428 HE3 0.08 -0.11 -0.12 -0.04 2.99 2.80 1a5nC1 LEU 429 H 0.05 0.69 0.37 -0.55 8.37 8.94 1a5nC1 LEU 429 HA 0.04 0.14 0.51 -0.75 4.35 4.29 1a5nC1 LEU 429 HB2 0.03 0.05 0.15 -0.04 1.64 1.83 1a5nC1 LEU 429 HB3 0.06 -0.10 0.12 -0.04 1.64 1.68 1a5nC1 LEU 429 HG 0.04 -0.15 -0.11 -0.04 1.64 1.38 1a5nC1 LEU 429 HD13 0.01 0.08 0.04 -0.04 0.93 1.01 1a5nC1 LEU 429 HD23 0.01 0.02 -0.08 -0.04 0.89 0.81 1a5nC1 ALA 430 H 0.05 0.80 0.28 -0.55 8.40 8.99 1a5nC1 ALA 430 HA 0.07 0.11 0.44 -0.75 4.34 4.21 1a5nC1 ALA 430 HB3 0.06 -0.03 -0.22 -0.04 1.41 1.18 1a5nC1 ASP 431 H 0.08 0.55 0.03 -0.55 8.40 8.51 1a5nC1 ASP 431 HA 0.05 0.30 0.92 -0.75 4.63 5.15 1a5nC1 ASP 431 HB2 0.09 -0.03 0.23 -0.04 2.71 2.96 1a5nC1 ASP 431 HB3 0.08 -0.02 0.15 -0.04 2.70 2.87 1a5nC1 LEU 432 H 0.04 0.46 0.12 -0.55 8.37 8.44 1a5nC1 LEU 432 HA 0.08 0.28 1.00 -0.75 4.35 4.94 1a5nC1 LEU 432 HB2 0.03 -0.08 -0.16 -0.04 1.64 1.39 1a5nC1 LEU 432 HB3 0.06 0.02 -0.09 -0.04 1.64 1.59 1a5nC1 LEU 432 HG 0.07 -0.11 -0.64 -0.04 1.64 0.92 1a5nC1 LEU 432 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.70 1a5nC1 LEU 432 HD23 0.11 0.04 -0.21 -0.04 0.89 0.79 1a5nC1 VAL 433 H 0.04 0.65 0.26 -0.55 8.24 8.64 1a5nC1 VAL 433 HA -0.22 0.23 1.10 -0.75 4.13 4.49 1a5nC1 VAL 433 HB -0.14 -0.05 0.04 -0.04 2.12 1.94 1a5nC1 VAL 433 HG13 -1.27 0.02 -0.08 -0.04 0.97 -0.40 1a5nC1 VAL 433 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.64 1a5nC1 VAL 434 H -0.28 0.65 0.34 -0.55 8.24 8.40 1a5nC1 VAL 434 HA -0.01 0.25 0.99 -0.75 4.13 4.60 1a5nC1 VAL 434 HB -0.08 -0.11 0.12 -0.04 2.12 2.01 1a5nC1 VAL 434 HG13 0.04 0.01 -0.12 -0.04 0.97 0.87 1a5nC1 VAL 434 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 1a5nC1 TRP 435 H 0.30 0.74 0.40 -0.55 7.97 8.87 1a5nC1 TRP 435 HA 0.07 0.05 1.10 -0.75 4.62 5.08 1a5nC1 TRP 435 HB2 0.23 -0.04 -0.03 -0.04 3.23 3.34 1a5nC1 TRP 435 HB3 0.13 0.03 -0.09 -0.04 3.23 3.26 1a5nC1 TRP 435 HD1 0.18 0.14 -0.21 -0.04 7.22 7.29 1a5nC1 TRP 435 HE1 0.08 0.03 -0.09 -0.04 10.20 10.18 1a5nC1 TRP 435 HE3 -0.03 0.16 -0.24 -0.04 7.59 7.44 1a5nC1 TRP 435 HZ2 -0.04 0.06 -0.02 -0.04 7.44 7.40 1a5nC1 TRP 435 HZ3 -0.09 0.07 -0.48 -0.04 7.13 6.58 1a5nC1 TRP 435 HH2 -0.11 0.40 -0.08 -0.04 7.19 7.37 1a5nC1 SER 436 H 0.33 0.22 0.18 -0.55 8.46 8.64 1a5nC1 SER 436 HA 0.17 0.28 0.69 -0.75 4.49 4.87 1a5nC1 SER 436 HB2 0.14 0.08 0.09 -0.04 3.95 4.22 1a5nC1 SER 436 HB3 0.33 -0.03 0.16 -0.04 3.93 4.34 1a5nC1 PRO 437 HA 0.01 0.02 0.46 -0.51 4.44 4.42 1a5nC1 PRO 437 HB2 -0.02 0.00 0.14 -0.04 2.28 2.36 1a5nC1 PRO 437 HB3 -0.09 0.08 0.14 -0.04 2.02 2.11 1a5nC1 PRO 437 HG2 0.02 0.08 0.12 -0.04 2.03 2.21 1a5nC1 PRO 437 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 1a5nC1 PRO 437 HD2 0.08 0.08 0.33 -0.04 3.68 4.13 1a5nC1 PRO 437 HD3 0.11 0.31 0.53 -0.04 3.65 4.55 1a5nC1 ALA 438 H 0.11 0.12 -0.27 -0.55 8.40 7.81 1a5nC1 ALA 438 HA -0.10 0.15 0.49 -0.75 4.34 4.12 1a5nC1 ALA 438 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 1a5nC1 PHE 439 H 0.27 0.46 -0.26 -0.55 8.34 8.26 1a5nC1 PHE 439 HA -0.14 0.17 0.89 -0.75 4.62 4.79 1a5nC1 PHE 439 HB2 0.13 -0.00 0.13 -0.04 3.15 3.37 1a5nC1 PHE 439 HB3 0.06 -0.03 0.29 -0.04 3.06 3.34 1a5nC1 PHE 439 HD2 0.09 -0.07 -0.04 -0.04 7.28 7.21 1a5nC1 PHE 439 HE2 0.11 0.01 -0.03 -0.04 7.38 7.43 1a5nC1 PHE 439 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 1a5nC1 PHE 440 H 0.07 0.22 -0.14 -0.55 8.34 7.94 1a5nC1 PHE 440 HA -0.43 0.02 0.34 -0.75 4.62 3.80 1a5nC1 PHE 440 HB2 -0.32 0.05 0.09 -0.04 3.15 2.93 1a5nC1 PHE 440 HB3 -0.44 -0.06 0.07 -0.04 3.06 2.58 1a5nC1 PHE 440 HD2 -0.78 -0.02 -0.19 -0.04 7.28 6.25 1a5nC1 PHE 440 HE2 -1.49 0.02 -0.12 -0.04 7.38 5.75 1a5nC1 PHE 440 HZ -0.37 0.03 -0.08 -0.04 7.32 6.85 1a5nC1 GLY 441 H -2.81 0.16 0.06 -0.55 8.43 5.29 1a5nC1 GLY 441 HA2 -1.05 0.04 0.24 -0.51 4.01 2.72 1a5nC1 GLY 441 HA3 -0.60 0.05 0.27 -0.51 4.01 3.21 1a5nC1 VAL 442 H -0.17 0.41 -0.70 -0.55 8.24 7.23 1a5nC1 VAL 442 HA 0.04 0.16 0.92 -0.75 4.13 4.49 1a5nC1 VAL 442 HB -0.30 0.00 0.06 -0.04 2.12 1.84 1a5nC1 VAL 442 HG13 -0.27 -0.02 -0.14 -0.04 0.97 0.51 1a5nC1 VAL 442 HG23 -0.50 0.04 -0.14 -0.04 0.95 0.31 1a5nC1 LYS 443 H 0.25 0.43 0.12 -0.55 8.42 8.67 1a5nC1 LYS 443 HA 0.15 0.25 0.78 -0.75 4.32 4.75 1a5nC1 LYS 443 HB2 0.16 -0.10 0.12 -0.04 1.87 2.01 1a5nC1 LYS 443 HB3 0.17 0.05 0.02 -0.04 1.79 1.99 1a5nC1 LYS 443 HG2 0.09 0.07 -0.01 -0.04 1.46 1.57 1a5nC1 LYS 443 HG3 -0.01 -0.08 -0.49 -0.04 1.46 0.83 1a5nC1 LYS 443 HD2 0.14 -0.03 -0.03 -0.04 1.69 1.73 1a5nC1 LYS 443 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.70 1a5nC1 LYS 443 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.98 1a5nC1 LYS 443 HE3 -0.45 -0.05 -0.09 -0.04 2.99 2.36 1a5nC1 PRO 444 HA -0.10 -0.04 0.65 -0.51 4.44 4.44 1a5nC1 PRO 444 HB2 -0.16 0.00 -0.19 -0.04 2.28 1.89 1a5nC1 PRO 444 HB3 -0.86 0.02 -0.04 -0.04 2.02 1.10 1a5nC1 PRO 444 HG2 -0.26 0.24 -0.16 -0.04 2.03 1.81 1a5nC1 PRO 444 HG3 -0.64 -0.04 -0.21 -0.04 2.03 1.10 1a5nC1 PRO 444 HD2 -0.05 0.12 0.19 -0.04 3.68 3.90 1a5nC1 PRO 444 HD3 0.11 0.17 0.01 -0.04 3.65 3.90 1a5nC1 ALA 445 H -0.10 0.45 0.40 -0.55 8.40 8.60 1a5nC1 ALA 445 HA -0.09 0.09 0.52 -0.75 4.34 4.11 1a5nC1 ALA 445 HB3 -0.02 -0.04 -0.02 -0.04 1.41 1.29 1a5nC1 THR 446 H -0.18 0.35 0.22 -0.55 8.28 8.13 1a5nC1 THR 446 HA -0.07 0.24 0.83 -0.75 4.39 4.63 1a5nC1 THR 446 HB -0.07 -0.12 -0.01 -0.04 4.32 4.07 1a5nC1 THR 446 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 1a5nC1 VAL 447 H -0.04 0.44 0.21 -0.55 8.24 8.30 1a5nC1 VAL 447 HA -0.12 0.19 1.05 -0.75 4.13 4.49 1a5nC1 VAL 447 HB -0.02 -0.05 0.19 -0.04 2.12 2.20 1a5nC1 VAL 447 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 1a5nC1 VAL 447 HG23 -0.13 0.03 -0.18 -0.04 0.95 0.63 1a5nC1 ILE 448 H -0.04 0.72 0.23 -0.55 8.25 8.61 1a5nC1 ILE 448 HA 0.01 0.08 0.74 -0.75 4.18 4.25 1a5nC1 ILE 448 HB 0.01 -0.05 0.06 -0.04 1.89 1.86 1a5nC1 ILE 448 HG12 -0.00 -0.02 -0.27 -0.04 1.49 1.15 1a5nC1 ILE 448 HG13 -0.02 -0.05 -0.27 -0.04 1.21 0.83 1a5nC1 ILE 448 HG23 0.02 0.00 -0.36 -0.04 0.93 0.56 1a5nC1 ILE 448 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.60 1a5nC1 LYS 449 H 0.02 0.86 0.37 -0.55 8.42 9.11 1a5nC1 LYS 449 HA 0.04 0.07 1.05 -0.75 4.32 4.73 1a5nC1 LYS 449 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 1a5nC1 LYS 449 HB3 0.03 0.18 0.01 -0.04 1.79 1.97 1a5nC1 LYS 449 HG2 0.04 -0.09 0.13 -0.04 1.46 1.51 1a5nC1 LYS 449 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 1a5nC1 LYS 449 HD2 0.05 0.34 0.19 -0.04 1.69 2.23 1a5nC1 LYS 449 HD3 0.03 0.06 -0.10 -0.04 1.68 1.64 1a5nC1 LYS 449 HE2 0.06 -0.09 0.13 -0.04 2.99 3.06 1a5nC1 LYS 449 HE3 0.05 -0.14 0.03 -0.04 2.99 2.90 1a5nC1 GLY 450 H 0.04 0.11 -0.07 -0.55 8.43 7.97 1a5nC1 GLY 450 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 1a5nC1 GLY 450 HA3 0.04 0.21 0.45 -0.51 4.01 4.20 1a5nC1 GLY 451 H 0.04 0.25 -0.37 -0.55 8.43 7.81 1a5nC1 GLY 451 HA2 0.04 -0.08 0.16 -0.51 4.01 3.62 1a5nC1 GLY 451 HA3 0.04 0.07 0.65 -0.51 4.01 4.27 1a5nC1 MET 452 H 0.04 0.63 -0.22 -0.55 8.47 8.37 1a5nC1 MET 452 HA 0.02 0.12 0.83 -0.75 4.52 4.73 1a5nC1 MET 452 HB2 0.05 0.22 -0.02 -0.04 2.15 2.35 1a5nC1 MET 452 HB3 0.05 -0.06 -0.11 -0.04 2.03 1.88 1a5nC1 MET 452 HG2 0.01 -0.05 -0.00 -0.04 2.63 2.55 1a5nC1 MET 452 HG3 0.03 0.05 -0.30 -0.04 2.56 2.29 1a5nC1 MET 452 HE3 0.04 -0.03 -0.11 -0.04 2.10 1.96 1a5nC1 ILE 453 H 0.03 0.13 0.09 -0.55 8.25 7.95 1a5nC1 ILE 453 HA 0.01 0.12 0.52 -0.75 4.18 4.08 1a5nC1 ILE 453 HB 0.04 -0.06 0.11 -0.04 1.89 1.94 1a5nC1 ILE 453 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1a5nC1 ILE 453 HG13 0.01 -0.05 -0.04 -0.04 1.21 1.08 1a5nC1 ILE 453 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.70 1a5nC1 ILE 453 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.82 1a5nC1 ALA 454 H 0.01 0.67 0.46 -0.55 8.40 9.00 1a5nC1 ALA 454 HA 0.01 -0.05 0.72 -0.75 4.34 4.27 1a5nC1 ALA 454 HB3 0.02 0.06 -0.01 -0.04 1.41 1.43 1a5nC1 ILE 455 H 0.00 0.37 0.26 -0.55 8.25 8.33 1a5nC1 ILE 455 HA 0.01 0.20 0.65 -0.75 4.18 4.29 1a5nC1 ILE 455 HB 0.03 0.00 -0.33 -0.04 1.89 1.55 1a5nC1 ILE 455 HG12 0.18 -0.02 -0.16 -0.04 1.49 1.45 1a5nC1 ILE 455 HG13 0.05 0.11 -0.29 -0.04 1.21 1.04 1a5nC1 ILE 455 HG23 0.07 -0.01 -0.28 -0.04 0.93 0.67 1a5nC1 ILE 455 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.72 1a5nC1 ALA 456 H 0.00 0.53 0.25 -0.55 8.40 8.64 1a5nC1 ALA 456 HA -0.02 0.14 0.46 -0.75 4.34 4.17 1a5nC1 ALA 456 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 1a5nC1 PRO 457 HA -0.64 0.02 0.33 -0.51 4.44 3.64 1a5nC1 PRO 457 HB2 -0.32 -0.01 -0.01 -0.04 2.28 1.90 1a5nC1 PRO 457 HB3 -0.55 -0.03 -0.08 -0.04 2.02 1.32 1a5nC1 PRO 457 HG2 -0.33 0.00 0.09 -0.04 2.03 1.76 1a5nC1 PRO 457 HG3 -1.11 0.04 0.01 -0.04 2.03 0.93 1a5nC1 PRO 457 HD2 -0.21 0.17 0.33 -0.04 3.68 3.92 1a5nC1 PRO 457 HD3 -0.19 0.14 0.10 -0.04 3.65 3.66 1a5nC1 MET 458 H -0.29 0.61 0.30 -0.55 8.47 8.54 1a5nC1 MET 458 HA -0.15 0.14 0.87 -0.75 4.52 4.62 1a5nC1 MET 458 HB2 -0.15 -0.01 -0.17 -0.04 2.15 1.78 1a5nC1 MET 458 HB3 -0.21 -0.02 0.12 -0.04 2.03 1.89 1a5nC1 MET 458 HG2 -0.11 -0.09 -0.02 -0.04 2.63 2.37 1a5nC1 MET 458 HG3 -0.12 0.26 -0.10 -0.04 2.56 2.56 1a5nC1 MET 458 HE3 -0.07 0.01 -0.02 -0.04 2.10 1.98 1a5nC1 GLY 459 H -0.10 0.37 0.17 -0.55 8.43 8.32 1a5nC1 GLY 459 HA2 -0.09 0.18 0.61 -0.51 4.01 4.20 1a5nC1 GLY 459 HA3 -0.07 0.13 0.13 -0.51 4.01 3.70 1a5nC1 ASP 460 H -0.03 0.51 -0.10 -0.55 8.40 8.23 1a5nC1 ASP 460 HA -0.02 -0.04 0.33 -0.75 4.63 4.14 1a5nC1 ASP 460 HB2 -0.01 0.29 -0.06 -0.04 2.71 2.89 1a5nC1 ASP 460 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.65 1a5nC1 ILE 461 H -0.02 0.10 0.19 -0.55 8.25 7.98 1a5nC1 ILE 461 HA -0.03 0.17 0.41 -0.75 4.18 3.97 1a5nC1 ILE 461 HB -0.01 -0.08 0.05 -0.04 1.89 1.80 1a5nC1 ILE 461 HG12 -0.03 -0.03 0.11 -0.04 1.49 1.49 1a5nC1 ILE 461 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.14 1a5nC1 ILE 461 HG23 -0.02 -0.00 0.02 -0.04 0.93 0.88 1a5nC1 ILE 461 HD13 -0.07 0.07 -0.01 -0.04 0.88 0.82 1a5nC1 ASN 462 H -0.01 -0.01 -0.23 -0.55 8.53 7.74 1a5nC1 ASN 462 HA -0.00 0.21 0.74 -0.75 4.76 4.95 1a5nC1 ASN 462 HB2 -0.00 -0.03 0.02 -0.04 2.88 2.83 1a5nC1 ASN 462 HB3 -0.00 -0.03 0.00 -0.04 2.79 2.72 1a5nC1 ASN 462 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1a5nC1 ASN 462 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1a5nC1 ALA 463 H -0.01 0.34 -0.47 -0.55 8.40 7.71 1a5nC1 ALA 463 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1a5nC1 ALA 463 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1a5nC1 SER 464 H -0.01 0.06 0.17 -0.55 8.46 8.14 1a5nC1 SER 464 HA -0.00 0.17 0.53 -0.75 4.49 4.43 1a5nC1 SER 464 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 1a5nC1 SER 464 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 1a5nC1 ILE 465 H -0.01 0.19 -0.22 -0.55 8.25 7.66 1a5nC1 ILE 465 HA -0.01 0.19 0.51 -0.75 4.18 4.13 1a5nC1 ILE 465 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 1a5nC1 ILE 465 HG12 -0.01 -0.10 -0.20 -0.04 1.49 1.15 1a5nC1 ILE 465 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.07 1a5nC1 ILE 465 HG23 -0.00 0.04 0.01 -0.04 0.93 0.94 1a5nC1 ILE 465 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.80 1a5nC1 PRO 466 HA -0.03 0.26 0.53 -0.51 4.44 4.68 1a5nC1 PRO 466 HB2 -0.05 0.05 0.11 -0.04 2.28 2.35 1a5nC1 PRO 466 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1a5nC1 PRO 466 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 1a5nC1 PRO 466 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1a5nC1 PRO 466 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1a5nC1 PRO 466 HD3 -0.01 0.16 0.09 -0.04 3.65 3.85 1a5nC1 THR 467 H -0.03 -0.03 -0.46 -0.55 8.28 7.21 1a5nC1 THR 467 HA -0.05 0.24 0.75 -0.75 4.39 4.57 1a5nC1 THR 467 HB -0.03 -0.02 -0.02 -0.04 4.32 4.21 1a5nC1 THR 467 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 1a5nC1 PRO 468 HA -0.01 0.01 0.51 -0.51 4.44 4.43 1a5nC1 PRO 468 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1a5nC1 PRO 468 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1a5nC1 PRO 468 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.00 1a5nC1 PRO 468 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1a5nC1 PRO 468 HD2 -0.02 0.41 -0.01 -0.04 3.68 4.01 1a5nC1 PRO 468 HD3 -0.02 -0.16 -0.05 -0.04 3.65 3.38 1a5nC1 GLN 469 H -0.01 0.04 0.17 -0.55 8.47 8.13 1a5nC1 GLN 469 HA -0.00 0.03 0.32 -0.75 4.36 3.95 1a5nC1 GLN 469 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 1a5nC1 GLN 469 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1a5nC1 GLN 469 HG2 -0.01 -0.00 0.11 -0.04 2.40 2.47 1a5nC1 GLN 469 HG3 0.00 0.01 0.07 -0.04 2.39 2.42 1a5nC1 GLN 469 HE21 -0.02 0.04 0.03 -0.04 6.97 6.98 1a5nC1 GLN 469 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1a5nC1 PRO 470 HA 0.04 -0.03 0.42 -0.51 4.44 4.35 1a5nC1 PRO 470 HB2 0.15 0.08 -0.06 -0.04 2.28 2.41 1a5nC1 PRO 470 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 1a5nC1 PRO 470 HG2 0.14 0.07 0.11 -0.04 2.03 2.30 1a5nC1 PRO 470 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 1a5nC1 PRO 470 HD2 0.03 0.06 0.41 -0.04 3.68 4.14 1a5nC1 PRO 470 HD3 0.03 0.06 0.10 -0.04 3.65 3.79 1a5nC1 VAL 471 H 0.02 0.11 0.12 -0.55 8.24 7.94 1a5nC1 VAL 471 HA -0.10 0.46 0.83 -0.75 4.13 4.56 1a5nC1 VAL 471 HB -0.05 -0.08 0.10 -0.04 2.12 2.04 1a5nC1 VAL 471 HG13 -0.17 -0.01 -0.32 -0.04 0.97 0.43 1a5nC1 VAL 471 HG23 -0.06 -0.02 -0.25 -0.04 0.95 0.58 1a5nC1 HIS 472 H -0.31 0.67 0.29 -0.55 8.41 8.51 1a5nC1 HIS 472 HA -0.02 0.10 0.58 -0.75 4.63 4.53 1a5nC1 HIS 472 HB2 0.08 -0.03 0.11 -0.04 3.26 3.39 1a5nC1 HIS 472 HB3 0.04 0.02 -0.07 -0.04 3.20 3.14 1a5nC1 HIS 472 HD2 -0.00 -0.07 -0.34 -0.04 6.97 6.51 1a5nC1 HIS 472 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 1a5nC1 TYR 473 H 0.40 0.09 0.13 -0.55 8.29 8.36 1a5nC1 TYR 473 HA -0.04 0.23 0.66 -0.75 4.56 4.65 1a5nC1 TYR 473 HB2 0.04 -0.07 0.11 -0.04 3.06 3.10 1a5nC1 TYR 473 HB3 0.00 0.03 -0.09 -0.04 2.98 2.88 1a5nC1 TYR 473 HD2 0.00 -0.07 -0.10 -0.04 7.15 6.94 1a5nC1 TYR 473 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.73 1a5nC1 ARG 474 H -0.04 0.55 0.40 -0.55 8.46 8.82 1a5nC1 ARG 474 HA 0.03 0.13 0.87 -0.75 4.34 4.62 1a5nC1 ARG 474 HB2 -0.11 0.00 0.05 -0.04 1.90 1.80 1a5nC1 ARG 474 HB3 -0.06 0.00 0.09 -0.04 1.80 1.79 1a5nC1 ARG 474 HG2 -0.13 -0.02 -0.20 -0.04 1.67 1.28 1a5nC1 ARG 474 HG3 -0.29 0.18 -0.13 -0.04 1.67 1.39 1a5nC1 ARG 474 HD2 -0.16 -0.01 -0.02 -0.04 3.22 2.99 1a5nC1 ARG 474 HD3 -0.13 -0.08 -0.02 -0.04 3.22 2.95 1a5nC1 PRO 475 HA -0.02 0.16 0.62 -0.51 4.44 4.69 1a5nC1 PRO 475 HB2 -0.07 -0.02 0.01 -0.04 2.28 2.16 1a5nC1 PRO 475 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 1a5nC1 PRO 475 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 1a5nC1 PRO 475 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 1a5nC1 PRO 475 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1a5nC1 PRO 475 HD3 0.02 0.14 0.26 -0.04 3.65 4.02 1a5nC1 MET 476 H -0.06 0.70 0.22 -0.55 8.47 8.79 1a5nC1 MET 476 HA -0.29 0.21 0.84 -0.75 4.52 4.53 1a5nC1 MET 476 HB2 -0.02 0.05 -0.39 -0.04 2.15 1.75 1a5nC1 MET 476 HB3 -0.02 -0.16 0.06 -0.04 2.03 1.88 1a5nC1 MET 476 HG2 -0.06 0.09 -0.36 -0.04 2.63 2.26 1a5nC1 MET 476 HG3 -0.03 -0.06 -0.30 -0.04 2.56 2.13 1a5nC1 MET 476 HE3 -0.10 0.03 -0.24 -0.04 2.10 1.75 1a5nC1 PHE 477 H -0.13 0.15 0.13 -0.55 8.34 7.94 1a5nC1 PHE 477 HA -0.02 0.04 0.36 -0.75 4.62 4.24 1a5nC1 PHE 477 HB2 -0.02 0.02 0.13 -0.04 3.15 3.24 1a5nC1 PHE 477 HB3 -0.03 0.01 0.07 -0.04 3.06 3.08 1a5nC1 PHE 477 HD2 -0.02 -0.01 0.06 -0.04 7.28 7.27 1a5nC1 PHE 477 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 1a5nC1 PHE 477 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 1a5nC1 GLY 478 H 0.09 0.45 -0.13 -0.55 8.43 8.29 1a5nC1 GLY 478 HA2 0.06 0.04 0.18 -0.51 4.01 3.78 1a5nC1 GLY 478 HA3 0.05 0.07 -0.01 -0.51 4.01 3.61 1a5nC1 ALA 479 H -0.00 0.48 -0.50 -0.55 8.40 7.83 1a5nC1 ALA 479 HA -0.01 0.20 0.77 -0.75 4.34 4.54 1a5nC1 ALA 479 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 1a5nC1 LEU 480 H -0.00 0.52 -0.15 -0.55 8.37 8.20 1a5nC1 LEU 480 HA -0.05 0.17 0.95 -0.75 4.35 4.67 1a5nC1 LEU 480 HB2 0.05 0.13 0.16 -0.04 1.64 1.93 1a5nC1 LEU 480 HB3 0.00 -0.10 -0.06 -0.04 1.64 1.45 1a5nC1 LEU 480 HG -0.10 0.10 -0.22 -0.04 1.64 1.38 1a5nC1 LEU 480 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1a5nC1 LEU 480 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 1a5nC1 GLY 481 H -0.07 0.16 0.14 -0.55 8.43 8.12 1a5nC1 GLY 481 HA2 -0.17 0.12 0.32 -0.51 4.01 3.77 1a5nC1 GLY 481 HA3 -0.08 -0.07 0.42 -0.51 4.01 3.76 1a5nC1 SER 482 H -0.05 0.08 0.17 -0.55 8.46 8.11 1a5nC1 SER 482 HA -0.03 0.12 0.45 -0.75 4.49 4.27 1a5nC1 SER 482 HB2 0.02 -0.03 0.11 -0.04 3.95 4.00 1a5nC1 SER 482 HB3 0.07 0.05 0.06 -0.04 3.93 4.07 1a5nC1 ALA 483 H -0.03 0.19 -0.11 -0.55 8.40 7.90 1a5nC1 ALA 483 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1a5nC1 ALA 483 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 1a5nC1 ARG 484 H -0.08 0.56 -0.33 -0.55 8.46 8.05 1a5nC1 ARG 484 HA 0.00 0.27 0.23 -0.75 4.34 4.10 1a5nC1 ARG 484 HB2 -0.07 -0.20 -0.52 -0.04 1.90 1.06 1a5nC1 ARG 484 HB3 -0.21 0.16 -0.23 -0.04 1.80 1.48 1a5nC1 ARG 484 HG2 -0.00 -0.03 -0.25 -0.04 1.67 1.35 1a5nC1 ARG 484 HG3 -0.02 -0.06 -0.10 -0.04 1.67 1.45 1a5nC1 ARG 484 HD2 -0.03 0.18 -0.29 -0.04 3.22 3.04 1a5nC1 ARG 484 HD3 -0.00 -0.03 -0.79 -0.04 3.22 2.36 1a5nC1 HIS 485 H -0.19 0.26 -0.26 -0.55 8.41 7.68 1a5nC1 HIS 485 HA -0.01 0.04 0.36 -0.75 4.63 4.26 1a5nC1 HIS 485 HB2 0.03 0.07 0.11 -0.04 3.26 3.43 1a5nC1 HIS 485 HB3 -0.00 0.18 -0.17 -0.04 3.20 3.16 1a5nC1 HIS 485 HD2 -0.02 0.12 -0.03 -0.04 6.97 7.00 1a5nC1 HIS 485 HE1 -0.01 -0.10 -0.11 -0.04 7.75 7.49 1a5nC1 HIS 486 H 0.18 0.39 -0.31 -0.55 8.41 8.13 1a5nC1 HIS 486 HA 0.03 0.00 0.41 -0.75 4.63 4.32 1a5nC1 HIS 486 HB2 0.03 -0.01 0.13 -0.04 3.26 3.37 1a5nC1 HIS 486 HB3 0.02 0.12 0.09 -0.04 3.20 3.39 1a5nC1 HIS 486 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 1a5nC1 HIS 486 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.65 1a5nC1 CYS 487 H 0.07 0.37 -0.50 -0.55 8.50 7.90 1a5nC1 CYS 487 HA 0.03 0.15 0.97 -0.75 4.58 4.97 1a5nC1 CYS 487 HB2 0.05 0.11 0.05 -0.04 2.97 3.14 1a5nC1 CYS 487 HB3 0.05 -0.00 -0.01 -0.04 2.97 2.96 1a5nC1 ARG 488 H 0.00 0.35 -0.10 -0.55 8.46 8.16 1a5nC1 ARG 488 HA -0.01 0.07 0.86 -0.75 4.34 4.51 1a5nC1 ARG 488 HB2 0.00 0.00 -0.14 -0.04 1.90 1.72 1a5nC1 ARG 488 HB3 0.02 0.02 -0.23 -0.04 1.80 1.57 1a5nC1 ARG 488 HG2 0.05 0.25 0.03 -0.04 1.67 1.96 1a5nC1 ARG 488 HG3 0.00 -0.14 -0.19 -0.04 1.67 1.31 1a5nC1 ARG 488 HD2 0.04 0.06 -0.14 -0.04 3.22 3.14 1a5nC1 ARG 488 HD3 0.09 -0.13 -0.08 -0.04 3.22 3.05 1a5nC1 LEU 489 H -0.10 0.10 0.13 -0.55 8.37 7.96 1a5nC1 LEU 489 HA -0.20 0.40 0.97 -0.75 4.35 4.76 1a5nC1 LEU 489 HB2 -0.52 -0.11 0.00 -0.04 1.64 0.97 1a5nC1 LEU 489 HB3 -0.72 -0.00 -0.22 -0.04 1.64 0.66 1a5nC1 LEU 489 HG -0.13 -0.00 -0.26 -0.04 1.64 1.20 1a5nC1 LEU 489 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1a5nC1 LEU 489 HD23 -0.16 0.04 -0.29 -0.04 0.89 0.44 1a5nC1 THR 490 H -0.23 0.69 0.28 -0.55 8.28 8.47 1a5nC1 THR 490 HA -0.10 0.17 1.00 -0.75 4.39 4.70 1a5nC1 THR 490 HB -0.10 0.03 0.13 -0.04 4.32 4.34 1a5nC1 THR 490 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1a5nC1 PHE 491 H 0.12 0.70 0.32 -0.55 8.34 8.93 1a5nC1 PHE 491 HA 0.03 0.24 0.90 -0.75 4.62 5.03 1a5nC1 PHE 491 HB2 0.05 -0.09 0.17 -0.04 3.15 3.24 1a5nC1 PHE 491 HB3 0.05 0.03 -0.05 -0.04 3.06 3.05 1a5nC1 PHE 491 HD2 0.04 0.08 -0.34 -0.04 7.28 7.02 1a5nC1 PHE 491 HE2 -0.02 -0.03 -0.17 -0.04 7.38 7.12 1a5nC1 PHE 491 HZ -0.01 -0.03 -0.12 -0.04 7.32 7.12 1a5nC1 LEU 492 H 0.14 0.67 0.49 -0.55 8.37 9.12 1a5nC1 LEU 492 HA 0.08 0.32 0.97 -0.75 4.35 4.97 1a5nC1 LEU 492 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 1a5nC1 LEU 492 HB3 0.04 -0.07 0.09 -0.04 1.64 1.65 1a5nC1 LEU 492 HG 0.01 0.09 -0.19 -0.04 1.64 1.51 1a5nC1 LEU 492 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1a5nC1 LEU 492 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1a5nC1 SER 493 H 0.05 0.18 0.15 -0.55 8.46 8.29 1a5nC1 SER 493 HA 0.06 0.19 0.77 -0.75 4.49 4.75 1a5nC1 SER 493 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 1a5nC1 SER 493 HB3 0.04 0.50 0.20 -0.04 3.93 4.63 1a5nC1 GLN 494 H 0.03 0.37 0.26 -0.55 8.47 8.58 1a5nC1 GLN 494 HA 0.03 0.05 0.41 -0.75 4.36 4.09 1a5nC1 GLN 494 HB2 0.01 0.05 0.17 -0.04 2.15 2.34 1a5nC1 GLN 494 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1a5nC1 GLN 494 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 1a5nC1 GLN 494 HG3 0.03 0.20 0.26 -0.04 2.39 2.84 1a5nC1 GLN 494 HE21 -0.01 -0.19 0.17 -0.04 6.97 6.89 1a5nC1 GLN 494 HE22 0.00 0.52 0.41 -0.04 7.69 8.59 1a5nC1 ALA 495 H 0.02 0.14 -0.24 -0.55 8.40 7.77 1a5nC1 ALA 495 HA 0.01 0.08 0.43 -0.75 4.34 4.10 1a5nC1 ALA 495 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 1a5nC1 ALA 496 H 0.02 0.15 -0.15 -0.55 8.40 7.87 1a5nC1 ALA 496 HA 0.00 0.20 0.41 -0.75 4.34 4.21 1a5nC1 ALA 496 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1a5nC1 ALA 497 H 0.02 0.56 -0.22 -0.55 8.40 8.21 1a5nC1 ALA 497 HA 0.00 -0.05 0.39 -0.75 4.34 3.93 1a5nC1 ALA 497 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1a5nC1 ALA 498 H 0.01 0.46 -0.17 -0.55 8.40 8.15 1a5nC1 ALA 498 HA 0.00 0.03 0.44 -0.75 4.34 4.05 1a5nC1 ALA 498 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1a5nC1 ASN 499 H 0.00 0.54 -0.12 -0.55 8.53 8.40 1a5nC1 ASN 499 HA -0.00 0.04 0.55 -0.75 4.76 4.59 1a5nC1 ASN 499 HB2 -0.00 0.09 0.10 -0.04 2.88 3.03 1a5nC1 ASN 499 HB3 -0.00 -0.07 0.12 -0.04 2.79 2.80 1a5nC1 ASN 499 HD21 0.00 -0.13 -0.04 -0.04 7.03 6.83 1a5nC1 ASN 499 HD22 0.00 0.16 -0.02 -0.04 7.74 7.84 1a5nC1 GLY 500 H -0.00 0.36 -0.62 -0.55 8.43 7.62 1a5nC1 GLY 500 HA2 -0.01 0.04 0.31 -0.51 4.01 3.85 1a5nC1 GLY 500 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 1a5nC1 VAL 501 H -0.01 0.57 -0.01 -0.55 8.24 8.25 1a5nC1 VAL 501 HA -0.02 0.05 0.36 -0.75 4.13 3.77 1a5nC1 VAL 501 HB -0.01 -0.02 0.02 -0.04 2.12 2.06 1a5nC1 VAL 501 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 1a5nC1 VAL 501 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1a5nC1 ALA 502 H -0.02 0.15 -0.16 -0.55 8.40 7.82 1a5nC1 ALA 502 HA -0.04 0.07 0.33 -0.75 4.34 3.94 1a5nC1 ALA 502 HB3 -0.04 0.04 0.03 -0.04 1.41 1.41 1a5nC1 GLU 503 H -0.02 0.12 -0.31 -0.55 8.60 7.84 1a5nC1 GLU 503 HA -0.03 0.11 0.46 -0.75 4.29 4.07 1a5nC1 GLU 503 HB2 -0.02 0.12 0.13 -0.04 2.09 2.29 1a5nC1 GLU 503 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.95 1a5nC1 GLU 503 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 1a5nC1 GLU 503 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 1a5nC1 ARG 504 H -0.03 0.48 -0.04 -0.55 8.46 8.33 1a5nC1 ARG 504 HA -0.02 0.02 0.46 -0.75 4.34 4.05 1a5nC1 ARG 504 HB2 -0.02 0.08 0.11 -0.04 1.90 2.04 1a5nC1 ARG 504 HB3 -0.03 0.04 0.14 -0.04 1.80 1.91 1a5nC1 ARG 504 HG2 -0.03 -0.01 -0.13 -0.04 1.67 1.46 1a5nC1 ARG 504 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.62 1a5nC1 ARG 504 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1a5nC1 ARG 504 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.08 1a5nC1 LEU 505 H -0.04 0.61 -0.06 -0.55 8.37 8.33 1a5nC1 LEU 505 HA -0.06 0.05 0.56 -0.75 4.35 4.14 1a5nC1 LEU 505 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.56 1a5nC1 LEU 505 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.51 1a5nC1 LEU 505 HG -0.05 0.05 0.06 -0.04 1.64 1.65 1a5nC1 LEU 505 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 1a5nC1 LEU 505 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1a5nC1 ASN 506 H -0.05 0.11 -0.69 -0.55 8.53 7.36 1a5nC1 ASN 506 HA -0.05 0.06 0.32 -0.75 4.76 4.34 1a5nC1 ASN 506 HB2 -0.04 0.01 -0.27 -0.04 2.88 2.54 1a5nC1 ASN 506 HB3 -0.05 0.03 0.18 -0.04 2.79 2.90 1a5nC1 ASN 506 HD21 -0.03 -0.10 0.01 -0.04 7.03 6.87 1a5nC1 ASN 506 HD22 -0.03 0.17 0.07 -0.04 7.74 7.91 1a5nC1 LEU 507 H -0.07 0.48 0.07 -0.55 8.37 8.31 1a5nC1 LEU 507 HA -0.11 0.04 0.51 -0.75 4.35 4.03 1a5nC1 LEU 507 HB2 -0.07 -0.03 0.16 -0.04 1.64 1.65 1a5nC1 LEU 507 HB3 -0.09 0.04 -0.05 -0.04 1.64 1.49 1a5nC1 LEU 507 HG -0.09 0.05 -0.04 -0.04 1.64 1.52 1a5nC1 LEU 507 HD13 -0.09 -0.02 -0.28 -0.04 0.93 0.50 1a5nC1 LEU 507 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1a5nC1 ARG 508 H -0.23 0.09 0.19 -0.55 8.46 7.95 1a5nC1 ARG 508 HA -0.16 0.18 0.79 -0.75 4.34 4.40 1a5nC1 ARG 508 HB2 -0.72 -0.01 0.10 -0.04 1.90 1.23 1a5nC1 ARG 508 HB3 -0.69 -0.03 -0.00 -0.04 1.80 1.04 1a5nC1 ARG 508 HG2 -0.16 -0.08 -0.00 -0.04 1.67 1.39 1a5nC1 ARG 508 HG3 -0.12 -0.01 -0.00 -0.04 1.67 1.49 1a5nC1 ARG 508 HD2 -0.10 0.04 -0.16 -0.04 3.22 2.96 1a5nC1 ARG 508 HD3 -0.18 0.02 0.03 -0.04 3.22 3.05 1a5nC1 SER 509 H -0.17 -0.05 -0.03 -0.55 8.46 7.67 1a5nC1 SER 509 HA -0.02 0.20 0.72 -0.75 4.49 4.63 1a5nC1 SER 509 HB2 -0.08 -0.10 -0.01 -0.04 3.95 3.72 1a5nC1 SER 509 HB3 -0.04 0.21 0.10 -0.04 3.93 4.16 1a5nC1 ALA 510 H -0.07 0.52 0.29 -0.55 8.40 8.59 1a5nC1 ALA 510 HA -0.09 -0.01 0.51 -0.75 4.34 3.99 1a5nC1 ALA 510 HB3 -0.13 0.05 0.10 -0.04 1.41 1.39 1a5nC1 ILE 511 H -0.08 0.13 0.21 -0.55 8.25 7.96 1a5nC1 ILE 511 HA -0.12 0.30 1.10 -0.75 4.18 4.70 1a5nC1 ILE 511 HB -0.04 -0.06 0.09 -0.04 1.89 1.84 1a5nC1 ILE 511 HG12 -0.06 0.11 -0.12 -0.04 1.49 1.38 1a5nC1 ILE 511 HG13 -0.04 -0.12 -0.03 -0.04 1.21 0.97 1a5nC1 ILE 511 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1a5nC1 ILE 511 HD13 -0.07 0.02 -0.14 -0.04 0.88 0.65 1a5nC1 ALA 512 H -0.13 0.63 0.36 -0.55 8.40 8.71 1a5nC1 ALA 512 HA 0.04 0.14 0.80 -0.75 4.34 4.56 1a5nC1 ALA 512 HB3 -0.15 0.01 -0.06 -0.04 1.41 1.17 1a5nC1 VAL 513 H 0.21 0.20 0.18 -0.55 8.24 8.28 1a5nC1 VAL 513 HA 0.15 0.27 1.04 -0.75 4.13 4.84 1a5nC1 VAL 513 HB 0.09 -0.03 0.08 -0.04 2.12 2.22 1a5nC1 VAL 513 HG13 0.06 0.04 -0.11 -0.04 0.97 0.92 1a5nC1 VAL 513 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.78 1a5nC1 VAL 514 H 0.14 0.40 0.33 -0.55 8.24 8.56 1a5nC1 VAL 514 HA 0.26 0.31 0.93 -0.75 4.13 4.88 1a5nC1 VAL 514 HB 0.07 0.09 0.18 -0.04 2.12 2.41 1a5nC1 VAL 514 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.95 1a5nC1 VAL 514 HG23 0.07 0.03 0.16 -0.04 0.95 1.16 1a5nC1 LYS 515 H 0.06 0.60 0.40 -0.55 8.42 8.93 1a5nC1 LYS 515 HA -0.01 0.07 0.66 -0.75 4.32 4.28 1a5nC1 LYS 515 HB2 -0.07 -0.08 0.07 -0.04 1.87 1.76 1a5nC1 LYS 515 HB3 -0.05 0.11 -0.04 -0.04 1.79 1.77 1a5nC1 LYS 515 HG2 -0.30 0.10 -0.12 -0.04 1.46 1.10 1a5nC1 LYS 515 HG3 -0.24 -0.03 -0.07 -0.04 1.46 1.09 1a5nC1 LYS 515 HD2 -0.15 -0.04 -0.05 -0.04 1.69 1.40 1a5nC1 LYS 515 HD3 -0.16 0.01 -0.08 -0.04 1.68 1.40 1a5nC1 LYS 515 HE2 -0.89 0.07 -0.02 -0.04 2.99 2.10 1a5nC1 LYS 515 HE3 -0.54 -0.03 -0.04 -0.04 2.99 2.33 1a5nC1 GLY 516 H -0.02 0.12 0.19 -0.55 8.43 8.17 1a5nC1 GLY 516 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.79 1a5nC1 GLY 516 HA3 -0.02 0.18 0.57 -0.51 4.01 4.23 1a5nC1 CYS 517 H -0.02 0.08 -0.11 -0.55 8.50 7.90 1a5nC1 CYS 517 HA -0.05 0.26 0.41 -0.75 4.58 4.45 1a5nC1 CYS 517 HB2 -0.03 -0.07 -0.40 -0.04 2.97 2.43 1a5nC1 CYS 517 HB3 -0.07 0.05 -0.36 -0.04 2.97 2.54 1a5nC1 ARG 518 H -0.03 -0.05 -0.05 -0.55 8.46 7.77 1a5nC1 ARG 518 HA -0.04 0.19 0.53 -0.75 4.34 4.28 1a5nC1 ARG 518 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.83 1a5nC1 ARG 518 HB3 -0.02 0.03 0.10 -0.04 1.80 1.87 1a5nC1 ARG 518 HG2 -0.02 -0.19 0.06 -0.04 1.67 1.47 1a5nC1 ARG 518 HG3 -0.02 0.08 0.10 -0.04 1.67 1.80 1a5nC1 ARG 518 HD2 -0.02 0.30 -0.30 -0.04 3.22 3.16 1a5nC1 ARG 518 HD3 -0.02 -0.04 -0.13 -0.04 3.22 2.99 1a5nC1 THR 519 H -0.03 -0.06 -0.30 -0.55 8.28 7.35 1a5nC1 THR 519 HA -0.02 0.18 0.62 -0.75 4.39 4.42 1a5nC1 THR 519 HB -0.02 0.01 0.04 -0.04 4.32 4.31 1a5nC1 THR 519 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1a5nC1 VAL 520 H -0.04 0.16 -0.37 -0.55 8.24 7.43 1a5nC1 VAL 520 HA -0.03 -0.01 0.48 -0.75 4.13 3.82 1a5nC1 VAL 520 HB -0.05 -0.02 -0.10 -0.04 2.12 1.91 1a5nC1 VAL 520 HG13 -0.03 0.06 -0.01 -0.04 0.97 0.95 1a5nC1 VAL 520 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 1a5nC1 GLN 521 H -0.03 0.12 0.19 -0.55 8.47 8.20 1a5nC1 GLN 521 HA -0.03 0.23 0.64 -0.75 4.36 4.44 1a5nC1 GLN 521 HB2 -0.02 0.22 0.19 -0.04 2.15 2.51 1a5nC1 GLN 521 HB3 -0.02 0.11 -0.15 -0.04 2.02 1.91 1a5nC1 GLN 521 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 1a5nC1 GLN 521 HG3 -0.02 -0.31 -0.11 -0.04 2.39 1.91 1a5nC1 GLN 521 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.89 1a5nC1 GLN 521 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 1a5nC1 LYS 522 H -0.02 0.76 0.23 -0.55 8.42 8.83 1a5nC1 LYS 522 HA -0.03 0.07 0.38 -0.75 4.32 3.99 1a5nC1 LYS 522 HB2 -0.01 0.19 0.19 -0.04 1.87 2.20 1a5nC1 LYS 522 HB3 -0.01 -0.16 0.17 -0.04 1.79 1.75 1a5nC1 LYS 522 HG2 -0.01 0.07 -0.12 -0.04 1.46 1.36 1a5nC1 LYS 522 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.21 1a5nC1 LYS 522 HD2 -0.03 -0.12 0.19 -0.04 1.69 1.69 1a5nC1 LYS 522 HD3 -0.03 0.13 0.18 -0.04 1.68 1.91 1a5nC1 LYS 522 HE2 -0.00 -0.10 -0.19 -0.04 2.99 2.66 1a5nC1 LYS 522 HE3 -0.03 -0.12 -0.04 -0.04 2.99 2.76 1a5nC1 ALA 523 H -0.01 0.06 -0.24 -0.55 8.40 7.65 1a5nC1 ALA 523 HA -0.01 0.14 0.39 -0.75 4.34 4.11 1a5nC1 ALA 523 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.39 1a5nC1 ASP 524 H -0.03 0.50 -0.36 -0.55 8.40 7.97 1a5nC1 ASP 524 HA -0.03 0.08 0.61 -0.75 4.63 4.53 1a5nC1 ASP 524 HB2 -0.04 0.12 0.07 -0.04 2.71 2.82 1a5nC1 ASP 524 HB3 -0.04 -0.05 0.08 -0.04 2.70 2.65 1a5nC1 MET 525 H -0.04 0.49 -0.28 -0.55 8.47 8.09 1a5nC1 MET 525 HA -0.07 -0.06 0.56 -0.75 4.52 4.20 1a5nC1 MET 525 HB2 -0.03 0.34 0.11 -0.04 2.15 2.53 1a5nC1 MET 525 HB3 -0.04 -0.02 0.02 -0.04 2.03 1.95 1a5nC1 MET 525 HG2 -0.05 -0.02 0.01 -0.04 2.63 2.54 1a5nC1 MET 525 HG3 -0.05 0.05 0.09 -0.04 2.56 2.61 1a5nC1 MET 525 HE3 -0.07 -0.00 -0.20 -0.04 2.10 1.80 1a5nC1 VAL 526 H -0.12 0.10 0.16 -0.55 8.24 7.82 1a5nC1 VAL 526 HA -0.19 0.02 0.30 -0.75 4.13 3.51 1a5nC1 VAL 526 HB -0.26 -0.05 0.17 -0.04 2.12 1.93 1a5nC1 VAL 526 HG13 -0.65 -0.01 -0.07 -0.04 0.97 0.20 1a5nC1 VAL 526 HG23 -0.29 0.01 0.07 -0.04 0.95 0.70 1a5nC1 HIS 527 H -0.12 0.13 0.17 -0.55 8.41 8.04 1a5nC1 HIS 527 HA 0.13 -0.04 0.36 -0.75 4.63 4.32 1a5nC1 HIS 527 HB2 -0.07 0.27 -0.07 -0.04 3.26 3.35 1a5nC1 HIS 527 HB3 -0.12 -0.06 0.16 -0.04 3.20 3.14 1a5nC1 HIS 527 HD2 -0.01 0.12 -0.21 -0.04 6.97 6.82 1a5nC1 HIS 527 HE1 0.26 -0.03 0.01 -0.04 7.75 7.95 1a5nC1 ASN 528 H 0.02 0.37 -0.94 -0.55 8.53 7.43 1a5nC1 ASN 528 HA 0.04 0.05 0.85 -0.75 4.76 4.95 1a5nC1 ASN 528 HB2 -0.02 -0.04 -0.00 -0.04 2.88 2.78 1a5nC1 ASN 528 HB3 -0.01 0.02 -0.05 -0.04 2.79 2.72 1a5nC1 ASN 528 HD21 -0.05 0.25 0.05 -0.04 7.03 7.24 1a5nC1 ASN 528 HD22 -0.00 0.34 -0.02 -0.04 7.74 8.01 1a5nC1 SER 529 H 0.05 -0.00 -0.04 -0.55 8.46 7.92 1a5nC1 SER 529 HA 0.00 0.36 0.91 -0.75 4.49 5.01 1a5nC1 SER 529 HB2 0.01 -0.13 0.08 -0.04 3.95 3.87 1a5nC1 SER 529 HB3 0.01 0.16 -0.01 -0.04 3.93 4.04 1a5nC1 LEU 530 H 0.03 0.28 -0.08 -0.55 8.37 8.07 1a5nC1 LEU 530 HA 0.02 -0.08 0.36 -0.75 4.35 3.90 1a5nC1 LEU 530 HB2 0.04 0.06 -0.05 -0.04 1.64 1.65 1a5nC1 LEU 530 HB3 0.04 0.01 -0.52 -0.04 1.64 1.13 1a5nC1 LEU 530 HG 0.02 -0.01 -0.43 -0.04 1.64 1.19 1a5nC1 LEU 530 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1a5nC1 LEU 530 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1a5nC1 GLN 531 H 0.01 0.08 0.04 -0.55 8.47 8.06 1a5nC1 GLN 531 HA 0.01 0.42 0.85 -0.75 4.36 4.88 1a5nC1 GLN 531 HB2 -0.01 -0.16 0.21 -0.04 2.15 2.15 1a5nC1 GLN 531 HB3 -0.03 0.18 0.11 -0.04 2.02 2.24 1a5nC1 GLN 531 HG2 -0.00 0.18 -0.24 -0.04 2.40 2.29 1a5nC1 GLN 531 HG3 -0.00 0.16 -0.24 -0.04 2.39 2.27 1a5nC1 GLN 531 HE21 -0.01 -0.12 0.03 -0.04 6.97 6.83 1a5nC1 GLN 531 HE22 -0.01 0.09 -0.04 -0.04 7.69 7.69 1a5nC1 PRO 532 HA 0.00 0.07 0.69 -0.51 4.44 4.70 1a5nC1 PRO 532 HB2 0.02 -0.06 -0.17 -0.04 2.28 2.02 1a5nC1 PRO 532 HB3 0.02 0.04 -0.08 -0.04 2.02 1.96 1a5nC1 PRO 532 HG2 0.04 -0.07 -0.11 -0.04 2.03 1.85 1a5nC1 PRO 532 HG3 0.05 0.01 -0.12 -0.04 2.03 1.94 1a5nC1 PRO 532 HD2 0.03 0.37 0.01 -0.04 3.68 4.06 1a5nC1 PRO 532 HD3 0.03 0.20 -0.36 -0.04 3.65 3.48 1a5nC1 ASN 533 H -0.00 0.13 0.08 -0.55 8.53 8.19 1a5nC1 ASN 533 HA -0.02 0.18 0.61 -0.75 4.76 4.77 1a5nC1 ASN 533 HB2 -0.01 0.08 0.13 -0.04 2.88 3.04 1a5nC1 ASN 533 HB3 -0.00 -0.11 0.27 -0.04 2.79 2.91 1a5nC1 ASN 533 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1a5nC1 ASN 533 HD22 -0.00 -0.04 0.09 -0.04 7.74 7.74 1a5nC1 ILE 534 H 0.01 0.46 0.06 -0.55 8.25 8.23 1a5nC1 ILE 534 HA 0.01 0.30 1.03 -0.75 4.18 4.77 1a5nC1 ILE 534 HB 0.03 -0.03 -0.17 -0.04 1.89 1.69 1a5nC1 ILE 534 HG12 0.04 -0.05 -0.30 -0.04 1.49 1.13 1a5nC1 ILE 534 HG13 0.02 0.02 -0.11 -0.04 1.21 1.10 1a5nC1 ILE 534 HG23 0.05 0.04 -0.02 -0.04 0.93 0.96 1a5nC1 ILE 534 HD13 0.06 0.00 -0.21 -0.04 0.88 0.69 1a5nC1 THR 535 H 0.01 0.70 0.40 -0.55 8.28 8.85 1a5nC1 THR 535 HA 0.02 0.16 0.85 -0.75 4.39 4.66 1a5nC1 THR 535 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 1a5nC1 THR 535 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 1a5nC1 VAL 536 H 0.02 0.22 0.13 -0.55 8.24 8.05 1a5nC1 VAL 536 HA 0.03 0.41 0.87 -0.75 4.13 4.69 1a5nC1 VAL 536 HB 0.03 -0.10 -0.03 -0.04 2.12 1.98 1a5nC1 VAL 536 HG13 0.05 0.07 -0.33 -0.04 0.97 0.71 1a5nC1 VAL 536 HG23 0.03 -0.00 -0.23 -0.04 0.95 0.71 1a5nC1 ASP 537 H 0.04 0.63 0.03 -0.55 8.40 8.55 1a5nC1 ASP 537 HA 0.02 0.09 0.62 -0.75 4.63 4.60 1a5nC1 ASP 537 HB2 0.01 0.17 0.08 -0.04 2.71 2.93 1a5nC1 ASP 537 HB3 0.02 -0.26 0.15 -0.04 2.70 2.57 1a5nC1 ALA 538 H 0.01 0.21 0.20 -0.55 8.40 8.28 1a5nC1 ALA 538 HA 0.10 0.10 0.27 -0.75 4.34 4.05 1a5nC1 ALA 538 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1a5nC1 GLN 539 H -0.01 -0.08 -0.35 -0.55 8.47 7.49 1a5nC1 GLN 539 HA -0.11 0.25 0.80 -0.75 4.36 4.55 1a5nC1 GLN 539 HB2 -0.07 -0.13 0.13 -0.04 2.15 2.03 1a5nC1 GLN 539 HB3 -0.09 0.07 0.00 -0.04 2.02 1.96 1a5nC1 GLN 539 HG2 -0.04 0.06 -0.01 -0.04 2.40 2.37 1a5nC1 GLN 539 HG3 -0.03 -0.05 -0.13 -0.04 2.39 2.15 1a5nC1 GLN 539 HE21 -0.02 0.03 0.01 -0.04 6.97 6.96 1a5nC1 GLN 539 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 1a5nC1 THR 540 H -0.09 -0.00 0.05 -0.55 8.28 7.69 1a5nC1 THR 540 HA -0.24 0.18 0.51 -0.75 4.39 4.07 1a5nC1 THR 540 HB -0.05 0.05 0.12 -0.04 4.32 4.40 1a5nC1 THR 540 HG23 -0.06 0.01 0.04 -0.04 1.22 1.16 1a5nC1 TYR 541 H 0.05 0.45 -0.36 -0.55 8.29 7.88 1a5nC1 TYR 541 HA -0.01 0.14 0.17 -0.75 4.56 4.10 1a5nC1 TYR 541 HB2 -0.02 0.13 0.02 -0.04 3.06 3.15 1a5nC1 TYR 541 HB3 -0.02 -0.09 0.13 -0.04 2.98 2.96 1a5nC1 TYR 541 HD2 -0.01 -0.04 -0.11 -0.04 7.15 6.94 1a5nC1 TYR 541 HE2 0.00 0.09 0.02 -0.04 6.85 6.93 1a5nC1 GLU 542 H 0.04 -0.08 -0.48 -0.55 8.60 7.54 1a5nC1 GLU 542 HA 0.03 0.10 0.45 -0.75 4.29 4.11 1a5nC1 GLU 542 HB2 0.01 -0.13 0.02 -0.04 2.09 1.95 1a5nC1 GLU 542 HB3 0.01 0.11 -0.07 -0.04 1.99 2.00 1a5nC1 GLU 542 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1a5nC1 GLU 542 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 1a5nC1 VAL 543 H 0.01 0.21 0.24 -0.55 8.24 8.15 1a5nC1 VAL 543 HA 0.02 0.26 0.92 -0.75 4.13 4.57 1a5nC1 VAL 543 HB -0.02 0.05 0.19 -0.04 2.12 2.30 1a5nC1 VAL 543 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.81 1a5nC1 VAL 543 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1a5nC1 ARG 544 H 0.01 0.67 0.33 -0.55 8.46 8.92 1a5nC1 ARG 544 HA 0.00 0.27 0.93 -0.75 4.34 4.79 1a5nC1 ARG 544 HB2 0.01 -0.09 -0.06 -0.04 1.90 1.71 1a5nC1 ARG 544 HB3 0.00 -0.06 -0.32 -0.04 1.80 1.38 1a5nC1 ARG 544 HG2 0.00 0.06 -0.36 -0.04 1.67 1.34 1a5nC1 ARG 544 HG3 0.01 -0.10 -0.64 -0.04 1.67 0.89 1a5nC1 ARG 544 HD2 0.00 -0.09 -0.18 -0.04 3.22 2.91 1a5nC1 ARG 544 HD3 0.00 0.17 -0.14 -0.04 3.22 3.21 1a5nC1 VAL 545 H 0.00 0.70 0.12 -0.55 8.24 8.51 1a5nC1 VAL 545 HA 0.01 0.29 0.90 -0.75 4.13 4.57 1a5nC1 VAL 545 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1a5nC1 VAL 545 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1a5nC1 VAL 545 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 1a5nC1 ASP 546 H 0.00 0.68 0.22 -0.55 8.40 8.76 1a5nC1 ASP 546 HA -0.00 0.04 0.35 -0.75 4.63 4.27 1a5nC1 ASP 546 HB2 0.00 0.18 -0.17 -0.04 2.71 2.69 1a5nC1 ASP 546 HB3 0.00 -0.01 0.26 -0.04 2.70 2.91 1a5nC1 GLY 547 H 0.00 0.08 -0.49 -0.55 8.43 7.48 1a5nC1 GLY 547 HA2 0.00 -0.05 0.20 -0.51 4.01 3.66 1a5nC1 GLY 547 HA3 0.00 0.14 0.50 -0.51 4.01 4.13 1a5nC1 GLU 548 H 0.00 0.38 -0.60 -0.55 8.60 7.83 1a5nC1 GLU 548 HA 0.00 0.02 0.52 -0.75 4.29 4.07 1a5nC1 GLU 548 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 1a5nC1 GLU 548 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 1a5nC1 GLU 548 HG2 0.00 0.46 0.16 -0.04 2.34 2.92 1a5nC1 GLU 548 HG3 0.00 -0.01 -0.29 -0.04 2.34 2.01 1a5nC1 LEU 549 H 0.00 0.09 0.17 -0.55 8.37 8.09 1a5nC1 LEU 549 HA 0.00 0.15 0.66 -0.75 4.35 4.40 1a5nC1 LEU 549 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 1a5nC1 LEU 549 HB3 0.00 -0.03 0.10 -0.04 1.64 1.67 1a5nC1 LEU 549 HG 0.00 0.09 -0.31 -0.04 1.64 1.38 1a5nC1 LEU 549 HD13 0.00 0.06 0.04 -0.04 0.93 0.99 1a5nC1 LEU 549 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1a5nC1 ILE 550 H -0.00 0.60 0.34 -0.55 8.25 8.63 1a5nC1 ILE 550 HA -0.00 0.16 0.81 -0.75 4.18 4.39 1a5nC1 ILE 550 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 1a5nC1 ILE 550 HG12 -0.00 -0.03 -0.16 -0.04 1.49 1.25 1a5nC1 ILE 550 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 1a5nC1 ILE 550 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1a5nC1 ILE 550 HD13 0.00 0.04 -0.13 -0.04 0.88 0.75 1a5nC1 THR 551 H 0.00 0.37 0.20 -0.55 8.28 8.30 1a5nC1 THR 551 HA -0.02 0.01 0.30 -0.75 4.39 3.92 1a5nC1 THR 551 HB -0.00 0.14 -0.19 -0.04 4.32 4.23 1a5nC1 THR 551 HG23 0.02 0.00 -0.27 -0.04 1.22 0.92 1a5nC1 SER 552 H 0.05 0.27 0.18 -0.55 8.46 8.41 1a5nC1 SER 552 HA 0.06 0.13 0.52 -0.75 4.49 4.44 1a5nC1 SER 552 HB2 0.08 0.04 0.13 -0.04 3.95 4.16 1a5nC1 SER 552 HB3 0.05 0.10 -0.05 -0.04 3.93 3.99 1a5nC1 GLU 553 H 0.06 0.18 0.14 -0.55 8.60 8.44 1a5nC1 GLU 553 HA 0.10 0.17 0.86 -0.75 4.29 4.66 1a5nC1 GLU 553 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1a5nC1 GLU 553 HB3 -0.02 0.08 -0.00 -0.04 1.99 2.01 1a5nC1 GLU 553 HG2 0.04 -0.06 -0.12 -0.04 2.34 2.15 1a5nC1 GLU 553 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1a5nC1 PRO 554 HA -0.60 0.28 0.24 -0.51 4.44 3.85 1a5nC1 PRO 554 HB2 -0.42 -0.05 -0.52 -0.04 2.28 1.24 1a5nC1 PRO 554 HB3 -1.44 0.04 -0.18 -0.04 2.02 0.40 1a5nC1 PRO 554 HG2 -0.19 0.00 0.05 -0.04 2.03 1.86 1a5nC1 PRO 554 HG3 -0.22 0.02 0.00 -0.04 2.03 1.80 1a5nC1 PRO 554 HD2 -0.07 0.06 0.21 -0.04 3.68 3.84 1a5nC1 PRO 554 HD3 -0.12 0.16 0.15 -0.04 3.65 3.79 1a5nC1 ALA 555 H -0.14 0.59 0.42 -0.55 8.40 8.73 1a5nC1 ALA 555 HA -0.04 0.08 0.62 -0.75 4.34 4.24 1a5nC1 ALA 555 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1a5nC1 ASP 556 H -0.02 0.16 0.23 -0.55 8.40 8.23 1a5nC1 ASP 556 HA -0.03 0.05 0.81 -0.75 4.63 4.71 1a5nC1 ASP 556 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 1a5nC1 ASP 556 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 1a5nC1 VAL 557 H 0.01 0.17 0.14 -0.55 8.24 8.00 1a5nC1 VAL 557 HA 0.01 0.15 0.75 -0.75 4.13 4.28 1a5nC1 VAL 557 HB 0.02 -0.02 0.02 -0.04 2.12 2.09 1a5nC1 VAL 557 HG13 0.01 0.02 -0.03 -0.04 0.97 0.92 1a5nC1 VAL 557 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 1a5nC1 LEU 558 H 0.02 0.17 0.15 -0.55 8.37 8.16 1a5nC1 LEU 558 HA 0.02 0.21 0.89 -0.75 4.35 4.72 1a5nC1 LEU 558 HB2 0.02 -0.06 -0.01 -0.04 1.64 1.55 1a5nC1 LEU 558 HB3 0.02 0.18 0.05 -0.04 1.64 1.84 1a5nC1 LEU 558 HG 0.02 -0.14 -0.41 -0.04 1.64 1.07 1a5nC1 LEU 558 HD13 0.02 0.01 -0.09 -0.04 0.93 0.84 1a5nC1 LEU 558 HD23 0.07 0.04 0.00 -0.04 0.89 0.96 1a5nC1 PRO 559 HA -0.03 0.07 0.56 -0.51 4.44 4.53 1a5nC1 PRO 559 HB2 -0.16 0.02 -0.14 -0.04 2.28 1.96 1a5nC1 PRO 559 HB3 -0.17 0.24 -0.09 -0.04 2.02 1.96 1a5nC1 PRO 559 HG2 -1.08 -0.03 0.06 -0.04 2.03 0.94 1a5nC1 PRO 559 HG3 -0.52 0.09 0.04 -0.04 2.03 1.60 1a5nC1 PRO 559 HD2 -0.15 0.13 0.14 -0.04 3.68 3.76 1a5nC1 PRO 559 HD3 -0.14 0.14 0.22 -0.04 3.65 3.84 1a5nC1 MET 560 H 0.15 0.10 0.09 -0.55 8.47 8.26 1a5nC1 MET 560 HA 0.06 0.02 0.28 -0.75 4.52 4.13 1a5nC1 MET 560 HB2 0.03 0.18 -0.08 -0.04 2.15 2.24 1a5nC1 MET 560 HB3 -0.02 0.05 0.11 -0.04 2.03 2.12 1a5nC1 MET 560 HG2 -0.17 0.02 -0.05 -0.04 2.63 2.39 1a5nC1 MET 560 HG3 -0.05 -0.15 -0.27 -0.04 2.56 2.04 1a5nC1 MET 560 HE3 -0.13 0.00 -0.16 -0.04 2.10 1.78 1a5nC1 ALA 561 H 0.21 -0.08 -0.39 -0.55 8.40 7.59 1a5nC1 ALA 561 HA 0.28 0.27 0.83 -0.75 4.34 4.96 1a5nC1 ALA 561 HB3 0.08 0.07 -0.01 -0.04 1.41 1.51 1a5nC1 GLN 562 H 0.08 0.21 0.12 -0.55 8.47 8.34 1a5nC1 GLN 562 HA 0.13 0.11 0.21 -0.75 4.36 4.06 1a5nC1 GLN 562 HB2 0.02 -0.01 0.12 -0.04 2.15 2.23 1a5nC1 GLN 562 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1a5nC1 GLN 562 HG2 0.05 0.05 0.02 -0.04 2.40 2.49 1a5nC1 GLN 562 HG3 0.04 -0.04 0.07 -0.04 2.39 2.42 1a5nC1 GLN 562 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 1a5nC1 GLN 562 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 1a5nC1 ARG 563 H 0.01 -0.05 -0.41 -0.55 8.46 7.45 1a5nC1 ARG 563 HA -0.16 0.17 0.55 -0.75 4.34 4.15 1a5nC1 ARG 563 HB2 -0.19 -0.02 0.05 -0.04 1.90 1.70 1a5nC1 ARG 563 HB3 -0.41 -0.09 0.05 -0.04 1.80 1.30 1a5nC1 ARG 563 HG2 -0.83 0.05 -0.08 -0.04 1.67 0.78 1a5nC1 ARG 563 HG3 -0.32 0.02 0.09 -0.04 1.67 1.42 1a5nC1 ARG 563 HD2 -0.35 -0.06 0.01 -0.04 3.22 2.78 1a5nC1 ARG 563 HD3 -0.36 0.03 0.00 -0.04 3.22 2.85 1a5nC1 TYR 564 H 0.09 0.34 -0.13 -0.55 8.29 8.04 1a5nC1 TYR 564 HA -0.10 0.24 0.88 -0.75 4.56 4.82 1a5nC1 TYR 564 HB2 -0.44 0.07 -0.06 -0.04 3.06 2.59 1a5nC1 TYR 564 HB3 -0.38 0.02 -0.03 -0.04 2.98 2.56 1a5nC1 TYR 564 HD2 -0.06 -0.02 -0.06 -0.04 7.15 6.97 1a5nC1 TYR 564 HE2 -0.55 -0.04 0.07 -0.04 6.85 6.28 1a5nC1 PHE 565 H 0.21 0.20 -0.03 -0.55 8.34 8.16 1a5nC1 PHE 565 HA 0.11 0.23 1.03 -0.75 4.62 5.23 1a5nC1 PHE 565 HB2 0.07 0.02 -0.03 -0.04 3.15 3.18 1a5nC1 PHE 565 HB3 0.09 -0.22 -0.01 -0.04 3.06 2.87 1a5nC1 PHE 565 HD2 0.10 0.03 -0.03 -0.04 7.28 7.34 1a5nC1 PHE 565 HE2 0.05 0.10 -0.05 -0.04 7.38 7.44 1a5nC1 PHE 565 HZ 0.03 0.13 0.00 -0.04 7.32 7.44 1a5nC1 LEU 566 H 0.20 0.15 0.14 -0.55 8.37 8.32 1a5nC1 LEU 566 HA -0.09 0.17 0.48 -0.75 4.35 4.14 1a5nC1 LEU 566 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 1a5nC1 LEU 566 HB3 0.11 -0.04 0.06 -0.04 1.64 1.72 1a5nC1 LEU 566 HG -0.60 -0.01 -0.04 -0.04 1.64 0.95 1a5nC1 LEU 566 HD13 -0.15 0.01 0.05 -0.04 0.93 0.80 1a5nC1 LEU 566 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.92 1a5nC1 PHE 567 H 0.25 -0.02 -0.24 -0.55 8.34 7.78 1a5nC1 PHE 567 HA 0.05 0.26 0.57 -0.75 4.62 4.74 1a5nC1 PHE 567 HB2 0.05 -0.03 -0.05 -0.04 3.15 3.08 1a5nC1 PHE 567 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 1a5nC1 PHE 567 HD2 0.03 -0.04 -0.08 -0.04 7.28 7.15 1a5nC1 PHE 567 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 1a5nC1 PHE 567 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25