============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 8 1.000 87.653 110.077 147.739 -99.200 -91.000 PHE 40 1.000 83.267 97.720 134.939 -99.200 -91.000 HIS 45 0.900 80.531 84.443 144.331 -99.200 -91.000 HIS 61 0.900 52.429 82.739 150.124 -99.200 -91.000 TRP 65 1.040 58.086 91.596 160.301 -99.200 -91.000 TRP6 65 1.020 56.218 92.964 160.773 -99.200 -91.000 TRP 67 1.040 53.371 83.990 158.983 -99.200 -91.000 TRP6 67 1.020 51.816 83.906 157.215 -99.200 -91.000 HIS 68 0.900 62.181 86.843 155.445 -99.200 -91.000 TYR 70 0.840 58.676 79.020 163.294 -99.200 -91.000 TYR 78 0.840 65.542 78.592 167.580 -99.200 -91.000 TYR 87 0.840 66.841 97.747 159.826 -99.200 -91.000 HIS 101 0.900 59.240 101.563 142.820 -99.200 -91.000 PHE 106 1.000 62.914 92.173 141.288 -99.200 -91.000 TYR 115 0.840 51.004 77.913 140.080 -99.200 -91.000 PHE 119 1.000 51.313 95.485 138.901 -99.200 -91.000 PHE 126 1.000 66.074 79.746 147.477 -99.200 -91.000 HIS 143 0.900 73.846 89.719 134.284 -99.200 -91.000 HIS 147 0.900 75.576 93.234 134.902 -99.200 -91.000 TYR 150 0.840 79.201 100.125 136.635 -99.200 -91.000 HIS 157 0.900 77.044 111.443 136.456 -99.200 -91.000 PHE 161 1.000 89.549 106.541 143.392 -99.200 -91.000 TRP 164 1.040 92.177 102.404 142.284 -99.200 -91.000 TRP6 164 1.020 94.134 103.571 142.898 -99.200 -91.000 TYR 165 0.840 94.746 93.415 147.169 -99.200 -91.000 TYR 192 0.840 95.823 107.708 154.698 -99.200 -91.000 PHE 193 1.000 92.392 105.262 147.635 -99.200 -91.000 TYR 209 0.840 86.507 75.469 153.185 -99.200 -91.000 HIS 216 0.900 89.831 80.744 140.218 -99.200 -91.000 TRP 239 1.040 83.671 79.042 156.838 -99.200 -91.000 TRP6 239 1.020 84.101 80.230 154.843 -99.200 -91.000 PHE 241 1.000 81.477 73.096 153.754 -99.200 -91.000 HIS 242 0.900 73.609 75.736 147.224 -99.200 -91.000 TYR 263 0.840 60.926 64.131 142.344 -99.200 -91.000 HIS 268 0.900 70.670 51.451 146.826 -99.200 -91.000 PHE 272 1.000 69.252 62.233 149.603 -99.200 -91.000 TYR 276 0.840 69.251 61.728 156.140 -99.200 -91.000 TRP 307 1.040 80.312 64.370 135.505 -99.200 -91.000 TRP6 307 1.020 82.141 64.874 134.061 -99.200 -91.000 HIS 310 0.900 76.936 61.359 140.583 -99.200 -91.000 HIS 317 0.900 60.671 66.299 138.233 -99.200 -91.000 PHE 337 1.000 81.659 75.352 134.196 -99.200 -91.000 HIS 339 0.900 81.269 67.846 129.569 -99.200 -91.000 HIS 354 0.900 76.163 79.343 148.468 -99.200 -91.000 TYR 355 0.840 76.615 84.448 153.379 -99.200 -91.000 PHE 384 1.000 81.130 103.510 159.556 -99.200 -91.000 HIS 395 0.900 72.382 85.647 156.256 -99.200 -91.000 PHE 411 1.000 70.961 93.969 158.165 -99.200 -91.000 HIS 418 0.900 70.557 104.194 160.556 -99.200 -91.000 TRP 447 1.040 103.634 89.166 150.024 -99.200 -91.000 TRP6 447 1.020 103.880 86.970 149.198 -99.200 -91.000 HIS 469 0.900 91.604 66.072 152.801 -99.200 -91.000 PHE 471 1.000 89.899 73.241 160.489 -99.200 -91.000 PHE 474 1.000 78.457 64.760 159.076 -99.200 -91.000 PHE 506 1.000 95.408 94.410 135.282 -99.200 -91.000 TYR 524 0.840 96.152 80.646 163.243 -99.200 -91.000 PHE 532 1.000 86.140 78.809 172.453 -99.200 -91.000 HIS 540 0.900 81.317 73.345 164.773 -99.200 -91.000 PHE 543 1.000 80.541 62.221 162.441 -99.200 -91.000 PHE 545 1.000 82.467 67.930 171.948 -99.200 -91.000 TRP 553 1.040 80.082 75.568 173.365 -99.200 -91.000 TRP6 553 1.020 81.532 77.431 173.427 -99.200 -91.000 HIS 556 0.900 76.143 86.099 167.876 -99.200 -91.000 TYR 559 0.840 91.086 84.685 165.624 -99.200 -91.000 PHE 581 1.000 60.025 84.178 166.677 -99.200 -91.000 TYR 588 0.840 64.488 73.865 158.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nenA1 MET 1 HA 0.01 -0.14 0.24 -0.75 4.52 3.87 1nenA1 MET 1 HB2 0.01 0.04 0.01 -0.04 2.15 2.17 1nenA1 MET 1 HB3 0.01 -0.05 0.07 -0.04 2.03 2.02 1nenA1 MET 1 HG2 0.01 -0.01 0.07 -0.04 2.63 2.65 1nenA1 MET 1 HG3 0.01 0.02 0.10 -0.04 2.56 2.65 1nenA1 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.08 1nenA1 LYS 2 H 0.01 0.04 0.11 -0.55 8.42 8.03 1nenA1 LYS 2 HA 0.02 0.26 0.96 -0.75 4.32 4.80 1nenA1 LYS 2 HB2 0.02 -0.00 0.13 -0.04 1.87 1.97 1nenA1 LYS 2 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1nenA1 LYS 2 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1nenA1 LYS 2 HG3 0.02 0.02 -0.17 -0.04 1.46 1.29 1nenA1 LYS 2 HD2 0.02 0.00 -0.02 -0.04 1.69 1.66 1nenA1 LYS 2 HD3 0.02 0.00 -0.01 -0.04 1.68 1.64 1nenA1 LYS 2 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1nenA1 LYS 2 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1nenA1 LEU 3 H 0.02 -0.00 0.01 -0.55 8.37 7.85 1nenA1 LEU 3 HA 0.04 0.27 0.93 -0.75 4.35 4.84 1nenA1 LEU 3 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 1nenA1 LEU 3 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 1nenA1 LEU 3 HG 0.07 0.18 -0.16 -0.04 1.64 1.69 1nenA1 LEU 3 HD13 0.06 0.04 -0.02 -0.04 0.93 0.96 1nenA1 LEU 3 HD23 0.07 -0.04 -0.18 -0.04 0.89 0.70 1nenA1 PRO 4 HA 0.01 0.05 0.38 -0.51 4.44 4.36 1nenA1 PRO 4 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.25 1nenA1 PRO 4 HB3 0.00 0.02 0.09 -0.04 2.02 2.08 1nenA1 PRO 4 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1nenA1 PRO 4 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1nenA1 PRO 4 HD2 0.05 0.21 0.33 -0.04 3.68 4.22 1nenA1 PRO 4 HD3 0.04 0.37 0.41 -0.04 3.65 4.43 1nenA1 VAL 5 H -0.05 0.20 0.21 -0.55 8.24 8.05 1nenA1 VAL 5 HA -0.18 0.31 0.97 -0.75 4.13 4.47 1nenA1 VAL 5 HB -0.04 -0.05 0.05 -0.04 2.12 2.04 1nenA1 VAL 5 HG13 -0.24 0.01 -0.06 -0.04 0.97 0.64 1nenA1 VAL 5 HG23 0.14 0.03 -0.19 -0.04 0.95 0.89 1nenA1 ARG 6 H -0.37 0.53 0.25 -0.55 8.46 8.33 1nenA1 ARG 6 HA -0.15 0.14 0.90 -0.75 4.34 4.47 1nenA1 ARG 6 HB2 -0.59 -0.04 0.05 -0.04 1.90 1.28 1nenA1 ARG 6 HB3 0.27 0.04 -0.05 -0.04 1.80 2.02 1nenA1 ARG 6 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.59 1nenA1 ARG 6 HG3 -0.23 -0.02 -0.45 -0.04 1.67 0.93 1nenA1 ARG 6 HD2 -1.01 -0.04 -0.21 -0.04 3.22 1.91 1nenA1 ARG 6 HD3 -0.36 -0.00 -0.14 -0.04 3.22 2.68 1nenA1 GLU 7 H -0.19 0.15 0.10 -0.55 8.60 8.11 1nenA1 GLU 7 HA -0.07 0.31 0.81 -0.75 4.29 4.58 1nenA1 GLU 7 HB2 -0.11 -0.03 0.02 -0.04 2.09 1.93 1nenA1 GLU 7 HB3 -0.16 -0.02 0.10 -0.04 1.99 1.87 1nenA1 GLU 7 HG2 -0.09 -0.04 -0.21 -0.04 2.34 1.96 1nenA1 GLU 7 HG3 -0.05 0.09 -0.03 -0.04 2.34 2.31 1nenA1 PHE 8 H 0.10 0.65 0.36 -0.55 8.34 8.89 1nenA1 PHE 8 HA -0.02 0.09 0.58 -0.75 4.62 4.52 1nenA1 PHE 8 HB2 -0.03 0.06 -0.06 -0.04 3.15 3.08 1nenA1 PHE 8 HB3 -0.02 -0.04 0.06 -0.04 3.06 3.03 1nenA1 PHE 8 HD2 -0.01 0.02 -0.45 -0.04 7.28 6.81 1nenA1 PHE 8 HE2 0.03 -0.02 -0.18 -0.04 7.38 7.18 1nenA1 PHE 8 HZ 0.34 -0.03 -0.11 -0.04 7.32 7.48 1nenA1 ASP 9 H 0.11 0.30 0.14 -0.55 8.40 8.40 1nenA1 ASP 9 HA 0.04 0.03 0.64 -0.75 4.63 4.59 1nenA1 ASP 9 HB2 0.04 0.20 0.17 -0.04 2.71 3.08 1nenA1 ASP 9 HB3 0.02 0.00 0.16 -0.04 2.70 2.84 1nenA1 ALA 10 H 0.16 0.07 -0.22 -0.55 8.40 7.86 1nenA1 ALA 10 HA 0.01 0.21 0.52 -0.75 4.34 4.33 1nenA1 ALA 10 HB3 -0.04 0.02 -0.16 -0.04 1.41 1.20 1nenA1 VAL 11 H -0.04 0.39 0.09 -0.55 8.24 8.13 1nenA1 VAL 11 HA -0.23 0.27 0.88 -0.75 4.13 4.29 1nenA1 VAL 11 HB -0.07 -0.01 0.12 -0.04 2.12 2.12 1nenA1 VAL 11 HG13 -0.30 -0.02 -0.27 -0.04 0.97 0.34 1nenA1 VAL 11 HG23 -0.14 0.00 -0.27 -0.04 0.95 0.50 1nenA1 VAL 12 H -0.16 0.66 0.19 -0.55 8.24 8.38 1nenA1 VAL 12 HA -0.08 0.16 0.86 -0.75 4.13 4.31 1nenA1 VAL 12 HB -0.09 -0.02 0.19 -0.04 2.12 2.16 1nenA1 VAL 12 HG13 -0.06 0.07 -0.06 -0.04 0.97 0.88 1nenA1 VAL 12 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.64 1nenA1 ILE 13 H -0.08 0.81 0.24 -0.55 8.25 8.67 1nenA1 ILE 13 HA -0.15 -0.00 0.61 -0.75 4.18 3.88 1nenA1 ILE 13 HB -0.08 -0.03 0.24 -0.04 1.89 1.99 1nenA1 ILE 13 HG12 -0.20 -0.03 -0.14 -0.04 1.49 1.07 1nenA1 ILE 13 HG13 -0.13 0.08 -0.15 -0.04 1.21 0.97 1nenA1 ILE 13 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 1nenA1 ILE 13 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.62 1nenA1 GLY 14 H -0.08 0.53 0.26 -0.55 8.43 8.59 1nenA1 GLY 14 HA2 -0.04 -0.14 0.47 -0.51 4.01 3.80 1nenA1 GLY 14 HA3 -0.04 0.26 0.85 -0.51 4.01 4.57 1nenA1 ALA 15 H -0.03 0.05 0.18 -0.55 8.40 8.05 1nenA1 ALA 15 HA -0.04 0.24 0.71 -0.75 4.34 4.50 1nenA1 ALA 15 HB3 -0.06 0.02 0.06 -0.04 1.41 1.38 1nenA1 GLY 16 H -0.03 0.14 -0.29 -0.55 8.43 7.71 1nenA1 GLY 16 HA2 -0.03 0.17 0.51 -0.51 4.01 4.14 1nenA1 GLY 16 HA3 -0.01 -0.08 0.37 -0.51 4.01 3.78 1nenA1 GLY 17 H -0.01 0.04 0.13 -0.55 8.43 8.05 1nenA1 GLY 17 HA2 -0.02 0.23 0.31 -0.51 4.01 4.01 1nenA1 GLY 17 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 1nenA1 ALA 18 H 0.01 -0.04 -0.11 -0.55 8.40 7.72 1nenA1 ALA 18 HA 0.02 0.27 0.39 -0.75 4.34 4.27 1nenA1 ALA 18 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.35 1nenA1 GLY 19 H -0.01 -0.12 -0.35 -0.55 8.43 7.41 1nenA1 GLY 19 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 1nenA1 GLY 19 HA3 -0.03 0.24 0.18 -0.51 4.01 3.89 1nenA1 MET 20 H -0.02 0.37 -0.47 -0.55 8.47 7.80 1nenA1 MET 20 HA -0.03 0.12 0.58 -0.75 4.52 4.43 1nenA1 MET 20 HB2 -0.02 0.08 -0.05 -0.04 2.15 2.11 1nenA1 MET 20 HB3 -0.02 0.05 -0.14 -0.04 2.03 1.88 1nenA1 MET 20 HG2 -0.02 -0.02 -0.10 -0.04 2.63 2.45 1nenA1 MET 20 HG3 -0.03 0.04 -0.19 -0.04 2.56 2.33 1nenA1 MET 20 HE3 -0.05 0.06 -0.14 -0.04 2.10 1.93 1nenA1 ARG 21 H -0.01 0.27 -0.21 -0.55 8.46 7.94 1nenA1 ARG 21 HA -0.02 0.09 0.33 -0.75 4.34 3.98 1nenA1 ARG 21 HB2 -0.00 0.03 0.09 -0.04 1.90 1.97 1nenA1 ARG 21 HB3 0.00 0.03 0.06 -0.04 1.80 1.84 1nenA1 ARG 21 HG2 -0.00 0.05 0.13 -0.04 1.67 1.80 1nenA1 ARG 21 HG3 -0.02 -0.02 -0.14 -0.04 1.67 1.46 1nenA1 ARG 21 HD2 -0.02 0.00 0.06 -0.04 3.22 3.23 1nenA1 ARG 21 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1nenA1 ALA 22 H -0.02 0.31 -0.56 -0.55 8.40 7.58 1nenA1 ALA 22 HA -0.04 0.12 0.40 -0.75 4.34 4.08 1nenA1 ALA 22 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 1nenA1 ALA 23 H -0.04 0.47 -0.09 -0.55 8.40 8.19 1nenA1 ALA 23 HA -0.05 -0.01 0.24 -0.75 4.34 3.76 1nenA1 ALA 23 HB3 -0.05 0.03 0.05 -0.04 1.41 1.41 1nenA1 LEU 24 H -0.04 0.44 -0.64 -0.55 8.37 7.58 1nenA1 LEU 24 HA -0.04 0.05 0.33 -0.75 4.35 3.94 1nenA1 LEU 24 HB2 -0.04 0.10 0.02 -0.04 1.64 1.68 1nenA1 LEU 24 HB3 -0.04 0.09 0.02 -0.04 1.64 1.67 1nenA1 LEU 24 HG -0.04 -0.01 -0.16 -0.04 1.64 1.39 1nenA1 LEU 24 HD13 -0.06 -0.00 -0.14 -0.04 0.93 0.69 1nenA1 LEU 24 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1nenA1 GLN 25 H -0.04 0.34 -0.16 -0.55 8.47 8.06 1nenA1 GLN 25 HA -0.04 0.04 0.42 -0.75 4.36 4.02 1nenA1 GLN 25 HB2 -0.04 0.09 0.19 -0.04 2.15 2.34 1nenA1 GLN 25 HB3 -0.05 0.00 0.21 -0.04 2.02 2.14 1nenA1 GLN 25 HG2 -0.06 0.05 0.08 -0.04 2.40 2.42 1nenA1 GLN 25 HG3 -0.06 -0.01 -0.38 -0.04 2.39 1.89 1nenA1 GLN 25 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 1nenA1 GLN 25 HE22 -0.06 0.02 -0.09 -0.04 7.69 7.52 1nenA1 ILE 26 H -0.05 0.83 -0.08 -0.55 8.25 8.41 1nenA1 ILE 26 HA -0.06 0.07 0.36 -0.75 4.18 3.80 1nenA1 ILE 26 HB -0.05 0.05 -0.08 -0.04 1.89 1.77 1nenA1 ILE 26 HG12 -0.10 0.03 -0.03 -0.04 1.49 1.34 1nenA1 ILE 26 HG13 -0.08 0.03 -0.11 -0.04 1.21 1.00 1nenA1 ILE 26 HG23 -0.05 0.00 -0.29 -0.04 0.93 0.56 1nenA1 ILE 26 HD13 -0.14 -0.02 -0.23 -0.04 0.88 0.45 1nenA1 SER 27 H -0.03 0.34 -0.50 -0.55 8.46 7.72 1nenA1 SER 27 HA -0.01 0.14 0.50 -0.75 4.49 4.36 1nenA1 SER 27 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1nenA1 SER 27 HB3 -0.02 0.13 0.15 -0.04 3.93 4.15 1nenA1 GLN 28 H -0.03 0.44 -0.10 -0.55 8.47 8.24 1nenA1 GLN 28 HA -0.02 0.01 0.39 -0.75 4.36 3.99 1nenA1 GLN 28 HB2 -0.03 0.14 0.12 -0.04 2.15 2.33 1nenA1 GLN 28 HB3 -0.03 -0.07 0.04 -0.04 2.02 1.92 1nenA1 GLN 28 HG2 -0.03 0.38 0.07 -0.04 2.40 2.78 1nenA1 GLN 28 HG3 -0.03 -0.10 -0.01 -0.04 2.39 2.21 1nenA1 GLN 28 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1nenA1 GLN 28 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.54 1nenA1 SER 29 H -0.03 0.28 -0.68 -0.55 8.46 7.48 1nenA1 SER 29 HA -0.02 0.09 0.53 -0.75 4.49 4.34 1nenA1 SER 29 HB2 -0.03 0.14 0.05 -0.04 3.95 4.07 1nenA1 SER 29 HB3 -0.02 -0.10 0.12 -0.04 3.93 3.89 1nenA1 GLY 30 H -0.01 0.56 -0.47 -0.55 8.43 7.97 1nenA1 GLY 30 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 1nenA1 GLY 30 HA3 -0.01 -0.00 0.42 -0.51 4.01 3.91 1nenA1 GLN 31 H -0.01 0.32 -0.07 -0.55 8.47 8.16 1nenA1 GLN 31 HA 0.00 0.08 0.82 -0.75 4.36 4.51 1nenA1 GLN 31 HB2 -0.02 0.32 0.02 -0.04 2.15 2.43 1nenA1 GLN 31 HB3 -0.00 -0.03 -0.18 -0.04 2.02 1.77 1nenA1 GLN 31 HG2 -0.01 0.12 -0.28 -0.04 2.40 2.19 1nenA1 GLN 31 HG3 -0.02 -0.07 -0.08 -0.04 2.39 2.18 1nenA1 GLN 31 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1nenA1 GLN 31 HE22 -0.01 -0.09 -0.04 -0.04 7.69 7.52 1nenA1 THR 32 H 0.02 0.10 0.13 -0.55 8.28 7.99 1nenA1 THR 32 HA 0.06 0.14 0.53 -0.75 4.39 4.37 1nenA1 THR 32 HB -0.00 0.08 0.12 -0.04 4.32 4.48 1nenA1 THR 32 HG23 0.02 -0.16 0.12 -0.04 1.22 1.16 1nenA1 CYS 33 H 0.18 0.27 0.22 -0.55 8.50 8.62 1nenA1 CYS 33 HA 0.13 0.13 0.78 -0.75 4.58 4.86 1nenA1 CYS 33 HB2 0.01 0.08 -0.45 -0.04 2.97 2.57 1nenA1 CYS 33 HB3 0.02 0.09 -0.14 -0.04 2.97 2.90 1nenA1 ALA 34 H -0.29 0.58 0.23 -0.55 8.40 8.38 1nenA1 ALA 34 HA -0.17 0.27 0.95 -0.75 4.34 4.63 1nenA1 ALA 34 HB3 -1.53 -0.00 -0.02 -0.04 1.41 -0.18 1nenA1 LEU 35 H -0.04 0.66 0.28 -0.55 8.37 8.72 1nenA1 LEU 35 HA -0.13 0.16 0.92 -0.75 4.35 4.55 1nenA1 LEU 35 HB2 -0.06 0.01 -0.03 -0.04 1.64 1.52 1nenA1 LEU 35 HB3 -0.03 0.03 0.13 -0.04 1.64 1.72 1nenA1 LEU 35 HG -0.04 -0.04 -0.33 -0.04 1.64 1.18 1nenA1 LEU 35 HD13 -0.06 0.05 -0.02 -0.04 0.93 0.86 1nenA1 LEU 35 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.67 1nenA1 LEU 36 H -0.15 0.65 0.29 -0.55 8.37 8.61 1nenA1 LEU 36 HA -0.03 0.35 1.10 -0.75 4.35 5.02 1nenA1 LEU 36 HB2 -0.20 -0.12 -0.03 -0.04 1.64 1.25 1nenA1 LEU 36 HB3 -0.16 0.03 0.01 -0.04 1.64 1.49 1nenA1 LEU 36 HG -0.51 0.03 -0.29 -0.04 1.64 0.83 1nenA1 LEU 36 HD13 -1.04 0.00 -0.23 -0.04 0.93 -0.39 1nenA1 LEU 36 HD23 -0.72 -0.03 -0.58 -0.04 0.89 -0.48 1nenA1 SER 37 H 0.13 0.46 0.31 -0.55 8.46 8.81 1nenA1 SER 37 HA 0.01 -0.02 0.67 -0.75 4.49 4.40 1nenA1 SER 37 HB2 -0.01 0.07 -0.32 -0.04 3.95 3.66 1nenA1 SER 37 HB3 0.04 0.06 0.03 -0.04 3.93 4.02 1nenA1 LYS 38 H 0.05 0.04 0.20 -0.55 8.42 8.16 1nenA1 LYS 38 HA 0.12 0.23 0.51 -0.75 4.32 4.42 1nenA1 LYS 38 HB2 0.08 -0.08 0.03 -0.04 1.87 1.85 1nenA1 LYS 38 HB3 0.10 0.07 0.00 -0.04 1.79 1.92 1nenA1 LYS 38 HG2 0.22 0.08 0.04 -0.04 1.46 1.76 1nenA1 LYS 38 HG3 0.08 -0.10 0.08 -0.04 1.46 1.48 1nenA1 LYS 38 HD2 0.37 0.07 0.01 -0.04 1.69 2.10 1nenA1 LYS 38 HD3 0.23 -0.00 0.05 -0.04 1.68 1.91 1nenA1 LYS 38 HE2 0.08 -0.12 0.02 -0.04 2.99 2.93 1nenA1 LYS 38 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1nenA1 VAL 39 H 0.06 -0.03 0.01 -0.55 8.24 7.73 1nenA1 VAL 39 HA 0.11 0.27 0.75 -0.75 4.13 4.51 1nenA1 VAL 39 HB 0.10 0.01 0.07 -0.04 2.12 2.25 1nenA1 VAL 39 HG13 0.07 0.01 -0.17 -0.04 0.97 0.84 1nenA1 VAL 39 HG23 0.04 0.03 -0.31 -0.04 0.95 0.66 1nenA1 PHE 40 H 0.21 0.18 0.06 -0.55 8.34 8.24 1nenA1 PHE 40 HA 0.00 0.15 0.46 -0.75 4.62 4.47 1nenA1 PHE 40 HB2 -0.01 0.07 0.08 -0.04 3.15 3.26 1nenA1 PHE 40 HB3 -0.05 -0.04 0.05 -0.04 3.06 2.98 1nenA1 PHE 40 HD2 -0.09 -0.04 -0.06 -0.04 7.28 7.05 1nenA1 PHE 40 HE2 -0.19 0.05 -0.03 -0.04 7.38 7.18 1nenA1 PHE 40 HZ -0.14 0.08 -0.03 -0.04 7.32 7.19 1nenA1 PRO 41 HA -0.19 -0.03 0.34 -0.51 4.44 4.04 1nenA1 PRO 41 HB2 -0.68 0.05 0.03 -0.04 2.28 1.64 1nenA1 PRO 41 HB3 -0.16 0.11 0.08 -0.04 2.02 2.01 1nenA1 PRO 41 HG2 -0.17 0.13 0.01 -0.04 2.03 1.96 1nenA1 PRO 41 HG3 -0.16 0.01 0.01 -0.04 2.03 1.86 1nenA1 PRO 41 HD2 -1.69 0.14 0.15 -0.04 3.68 2.23 1nenA1 PRO 41 HD3 -0.32 0.13 0.21 -0.04 3.65 3.63 1nenA1 THR 42 H -0.61 0.13 -0.33 -0.55 8.28 6.92 1nenA1 THR 42 HA -0.34 0.09 0.35 -0.75 4.39 3.73 1nenA1 THR 42 HB -0.27 0.04 0.10 -0.04 4.32 4.14 1nenA1 THR 42 HG23 -0.38 0.01 -0.04 -0.04 1.22 0.77 1nenA1 ARG 43 H -0.05 0.56 -0.55 -0.55 8.46 7.87 1nenA1 ARG 43 HA 0.03 0.21 0.77 -0.75 4.34 4.60 1nenA1 ARG 43 HB2 0.06 -0.08 -0.09 -0.04 1.90 1.75 1nenA1 ARG 43 HB3 0.07 -0.00 0.06 -0.04 1.80 1.88 1nenA1 ARG 43 HG2 0.19 -0.03 -0.11 -0.04 1.67 1.68 1nenA1 ARG 43 HG3 0.16 -0.22 0.04 -0.04 1.67 1.61 1nenA1 ARG 43 HD2 0.08 0.02 -0.04 -0.04 3.22 3.24 1nenA1 ARG 43 HD3 0.10 0.07 -0.21 -0.04 3.22 3.14 1nenA1 SER 44 H -0.06 0.38 -0.13 -0.55 8.46 8.11 1nenA1 SER 44 HA 0.02 0.00 0.34 -0.75 4.49 4.10 1nenA1 SER 44 HB2 -0.04 -0.01 -0.00 -0.04 3.95 3.85 1nenA1 SER 44 HB3 -0.00 -0.19 0.07 -0.04 3.93 3.76 1nenA1 HIS 45 H 0.11 0.09 0.15 -0.55 8.41 8.22 1nenA1 HIS 45 HA -0.01 0.21 0.32 -0.75 4.63 4.40 1nenA1 HIS 45 HB2 -0.02 -0.00 0.18 -0.04 3.26 3.38 1nenA1 HIS 45 HB3 -0.03 -0.09 0.09 -0.04 3.20 3.13 1nenA1 HIS 45 HD2 -0.03 0.04 0.10 -0.04 6.97 7.03 1nenA1 HIS 45 HE1 -0.05 0.03 -0.14 -0.04 7.75 7.54 1nenA1 THR 46 H 0.01 -0.02 -0.31 -0.55 8.28 7.41 1nenA1 THR 46 HA -0.06 -0.01 0.29 -0.75 4.39 3.85 1nenA1 THR 46 HB -0.05 0.17 -0.03 -0.04 4.32 4.37 1nenA1 THR 46 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.16 1nenA1 VAL 47 H -0.08 0.44 -0.40 -0.55 8.24 7.65 1nenA1 VAL 47 HA -0.03 0.01 -0.03 -0.75 4.13 3.33 1nenA1 VAL 47 HB 0.09 -0.02 0.00 -0.04 2.12 2.15 1nenA1 VAL 47 HG13 -0.15 0.12 0.03 -0.04 0.97 0.93 1nenA1 VAL 47 HG23 -0.02 0.12 -0.15 -0.04 0.95 0.86 1nenA1 SER 48 H -0.20 0.53 -0.45 -0.55 8.46 7.80 1nenA1 SER 48 HA -0.05 0.14 0.60 -0.75 4.49 4.42 1nenA1 SER 48 HB2 -0.56 0.04 0.06 -0.04 3.95 3.45 1nenA1 SER 48 HB3 -0.16 -0.03 0.10 -0.04 3.93 3.80 1nenA1 ALA 49 H -0.09 0.58 -0.12 -0.55 8.40 8.22 1nenA1 ALA 49 HA -0.02 -0.06 0.41 -0.75 4.34 3.92 1nenA1 ALA 49 HB3 -0.01 -0.05 0.08 -0.04 1.41 1.39 1nenA1 GLN 50 H 0.03 -0.05 0.14 -0.55 8.47 8.05 1nenA1 GLN 50 HA 0.03 0.43 1.10 -0.75 4.36 5.16 1nenA1 GLN 50 HB2 0.04 -0.33 0.29 -0.04 2.15 2.11 1nenA1 GLN 50 HB3 0.04 0.04 0.22 -0.04 2.02 2.27 1nenA1 GLN 50 HG2 0.01 0.17 -0.01 -0.04 2.40 2.53 1nenA1 GLN 50 HG3 -0.00 0.15 -0.15 -0.04 2.39 2.35 1nenA1 GLN 50 HE21 -0.02 0.33 -0.05 -0.04 6.97 7.19 1nenA1 GLN 50 HE22 -0.02 0.14 0.02 -0.04 7.69 7.79 1nenA1 GLY 51 H 0.12 -0.00 0.20 -0.55 8.43 8.20 1nenA1 GLY 51 HA2 0.27 -0.04 0.40 -0.51 4.01 4.12 1nenA1 GLY 51 HA3 0.24 -0.09 0.35 -0.51 4.01 4.00 1nenA1 GLY 52 H -0.05 0.01 -0.01 -0.55 8.43 7.83 1nenA1 GLY 52 HA2 0.00 0.03 0.34 -0.51 4.01 3.88 1nenA1 GLY 52 HA3 -0.07 0.25 0.66 -0.51 4.01 4.33 1nenA1 ILE 53 H -0.02 1.14 0.26 -0.55 8.25 9.08 1nenA1 ILE 53 HA -0.06 0.14 1.02 -0.75 4.18 4.52 1nenA1 ILE 53 HB 0.05 0.04 0.14 -0.04 1.89 2.07 1nenA1 ILE 53 HG12 0.03 -0.12 -0.18 -0.04 1.49 1.17 1nenA1 ILE 53 HG13 0.07 -0.04 -0.29 -0.04 1.21 0.90 1nenA1 ILE 53 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 1nenA1 ILE 53 HD13 0.14 0.02 -0.11 -0.04 0.88 0.88 1nenA1 THR 54 H -0.10 0.48 0.13 -0.55 8.28 8.24 1nenA1 THR 54 HA -0.13 0.18 0.64 -0.75 4.39 4.32 1nenA1 THR 54 HB -0.10 -0.00 -0.20 -0.04 4.32 3.98 1nenA1 THR 54 HG23 -0.25 -0.01 -0.20 -0.04 1.22 0.72 1nenA1 VAL 55 H -0.13 0.64 0.42 -0.55 8.24 8.62 1nenA1 VAL 55 HA -0.12 0.11 0.69 -0.75 4.13 4.06 1nenA1 VAL 55 HB -0.03 -0.00 -0.31 -0.04 2.12 1.74 1nenA1 VAL 55 HG13 -0.10 -0.00 -0.19 -0.04 0.97 0.64 1nenA1 VAL 55 HG23 -0.01 0.04 -0.19 -0.04 0.95 0.75 1nenA1 ALA 56 H -0.05 0.20 0.09 -0.55 8.40 8.09 1nenA1 ALA 56 HA -0.09 0.06 0.63 -0.75 4.34 4.18 1nenA1 ALA 56 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 1nenA1 LEU 57 H -0.11 0.10 0.24 -0.55 8.37 8.06 1nenA1 LEU 57 HA -0.07 0.23 0.89 -0.75 4.35 4.65 1nenA1 LEU 57 HB2 -0.12 -0.09 0.09 -0.04 1.64 1.47 1nenA1 LEU 57 HB3 -0.11 0.03 0.05 -0.04 1.64 1.58 1nenA1 LEU 57 HG -0.12 0.07 -0.32 -0.04 1.64 1.23 1nenA1 LEU 57 HD13 -0.20 0.00 -0.04 -0.04 0.93 0.66 1nenA1 LEU 57 HD23 -0.09 0.04 -0.09 -0.04 0.89 0.70 1nenA1 GLY 58 H -0.13 -0.01 0.12 -0.55 8.43 7.86 1nenA1 GLY 58 HA2 -0.12 0.30 0.25 -0.51 4.01 3.93 1nenA1 GLY 58 HA3 -0.07 0.14 0.50 -0.51 4.01 4.07 1nenA1 ASN 59 H -0.12 -0.04 -0.23 -0.55 8.53 7.59 1nenA1 ASN 59 HA -0.09 0.12 0.29 -0.75 4.76 4.32 1nenA1 ASN 59 HB2 -0.10 -0.11 0.13 -0.04 2.88 2.76 1nenA1 ASN 59 HB3 -0.09 0.07 -0.06 -0.04 2.79 2.67 1nenA1 ASN 59 HD21 -0.14 -0.09 0.06 -0.04 7.03 6.82 1nenA1 ASN 59 HD22 -0.13 0.59 0.07 -0.04 7.74 8.22 1nenA1 THR 60 H -0.10 0.03 0.02 -0.55 8.28 7.69 1nenA1 THR 60 HA 0.03 0.06 0.36 -0.75 4.39 4.08 1nenA1 THR 60 HB 0.09 0.00 0.03 -0.04 4.32 4.40 1nenA1 THR 60 HG23 0.00 0.10 0.13 -0.04 1.22 1.41 1nenA1 HIS 61 H -0.20 0.04 -0.63 -0.55 8.41 7.07 1nenA1 HIS 61 HA 0.04 0.09 0.38 -0.75 4.63 4.39 1nenA1 HIS 61 HB2 0.07 -0.03 0.08 -0.04 3.26 3.35 1nenA1 HIS 61 HB3 0.07 0.17 -0.15 -0.04 3.20 3.25 1nenA1 HIS 61 HD2 0.08 -0.02 -0.15 -0.04 6.97 6.84 1nenA1 HIS 61 HE1 0.27 -0.12 -0.13 -0.04 7.75 7.72 1nenA1 GLU 62 H 0.17 0.10 0.12 -0.55 8.60 8.44 1nenA1 GLU 62 HA 0.05 0.07 0.45 -0.75 4.29 4.10 1nenA1 GLU 62 HB2 0.09 0.03 0.17 -0.04 2.09 2.34 1nenA1 GLU 62 HB3 0.18 -0.02 0.04 -0.04 1.99 2.14 1nenA1 GLU 62 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 1nenA1 GLU 62 HG3 0.02 0.03 0.11 -0.04 2.34 2.45 1nenA1 ASP 63 H -0.05 0.29 0.24 -0.55 8.40 8.33 1nenA1 ASP 63 HA -0.13 0.08 0.52 -0.75 4.63 4.35 1nenA1 ASP 63 HB2 0.10 0.27 -0.42 -0.04 2.71 2.62 1nenA1 ASP 63 HB3 -0.05 -0.12 -0.14 -0.04 2.70 2.35 1nenA1 ASN 64 H -0.83 0.21 0.19 -0.55 8.53 7.55 1nenA1 ASN 64 HA -0.24 0.26 0.72 -0.75 4.76 4.75 1nenA1 ASN 64 HB2 -0.53 0.05 0.17 -0.04 2.88 2.52 1nenA1 ASN 64 HB3 -0.76 0.13 -0.08 -0.04 2.79 2.04 1nenA1 ASN 64 HD21 -0.96 0.04 -0.00 -0.04 7.03 6.07 1nenA1 ASN 64 HD22 -0.98 0.11 -0.03 -0.04 7.74 6.80 1nenA1 TRP 65 H 0.23 0.29 0.16 -0.55 7.97 8.12 1nenA1 TRP 65 HA 0.06 0.07 0.39 -0.75 4.62 4.39 1nenA1 TRP 65 HB2 0.05 0.12 -0.16 -0.04 3.23 3.20 1nenA1 TRP 65 HB3 -0.03 0.10 0.15 -0.04 3.23 3.41 1nenA1 TRP 65 HD1 0.05 -0.04 -0.25 -0.04 7.22 6.94 1nenA1 TRP 65 HE1 0.05 0.01 -0.02 -0.04 10.20 10.19 1nenA1 TRP 65 HE3 -0.08 0.00 0.12 -0.04 7.59 7.60 1nenA1 TRP 65 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 1nenA1 TRP 65 HZ3 -0.06 0.05 0.05 -0.04 7.13 7.13 1nenA1 TRP 65 HH2 -0.03 0.04 0.03 -0.04 7.19 7.19 1nenA1 GLU 66 H -0.93 0.12 -0.25 -0.55 8.60 6.99 1nenA1 GLU 66 HA -0.21 0.12 0.49 -0.75 4.29 3.94 1nenA1 GLU 66 HB2 -0.52 -0.02 0.07 -0.04 2.09 1.58 1nenA1 GLU 66 HB3 -0.12 0.09 0.02 -0.04 1.99 1.94 1nenA1 GLU 66 HG2 -0.49 0.05 0.06 -0.04 2.34 1.91 1nenA1 GLU 66 HG3 -1.93 -0.06 0.05 -0.04 2.34 0.36 1nenA1 TRP 67 H -0.15 0.26 -0.12 -0.55 7.97 7.41 1nenA1 TRP 67 HA 0.14 0.09 0.44 -0.75 4.62 4.53 1nenA1 TRP 67 HB2 0.09 0.09 0.11 -0.04 3.23 3.49 1nenA1 TRP 67 HB3 0.12 0.00 0.08 -0.04 3.23 3.39 1nenA1 TRP 67 HD1 -0.02 -0.02 -0.07 -0.04 7.22 7.08 1nenA1 TRP 67 HE1 -0.06 0.06 -0.01 -0.04 10.20 10.14 1nenA1 TRP 67 HE3 0.10 -0.00 0.05 -0.04 7.59 7.70 1nenA1 TRP 67 HZ2 -0.02 0.04 -0.04 -0.04 7.44 7.38 1nenA1 TRP 67 HZ3 0.10 0.25 0.01 -0.04 7.13 7.44 1nenA1 TRP 67 HH2 0.01 0.06 -0.09 -0.04 7.19 7.13 1nenA1 HIS 68 H 0.31 0.17 -0.57 -0.55 8.41 7.77 1nenA1 HIS 68 HA 0.19 0.04 0.38 -0.75 4.63 4.48 1nenA1 HIS 68 HB2 0.17 -0.09 0.07 -0.04 3.26 3.37 1nenA1 HIS 68 HB3 0.21 0.34 0.15 -0.04 3.20 3.86 1nenA1 HIS 68 HD2 0.12 -0.01 0.02 -0.04 6.97 7.05 1nenA1 HIS 68 HE1 0.06 0.09 0.02 -0.04 7.75 7.88 1nenA1 MET 69 H 0.23 0.22 -0.22 -0.55 8.47 8.15 1nenA1 MET 69 HA -0.00 0.05 0.53 -0.75 4.52 4.34 1nenA1 MET 69 HB2 0.24 0.01 0.27 -0.04 2.15 2.63 1nenA1 MET 69 HB3 0.18 0.04 -0.00 -0.04 2.03 2.20 1nenA1 MET 69 HG2 0.10 -0.04 -0.05 -0.04 2.63 2.60 1nenA1 MET 69 HG3 0.27 0.02 -0.06 -0.04 2.56 2.75 1nenA1 MET 69 HE3 0.27 0.04 -0.01 -0.04 2.10 2.36 1nenA1 TYR 70 H 0.34 0.60 0.08 -0.55 8.29 8.77 1nenA1 TYR 70 HA -0.33 0.04 0.42 -0.75 4.56 3.93 1nenA1 TYR 70 HB2 0.45 0.02 0.12 -0.04 3.06 3.62 1nenA1 TYR 70 HB3 0.21 -0.00 0.20 -0.04 2.98 3.34 1nenA1 TYR 70 HD2 0.21 0.00 -0.02 -0.04 7.15 7.31 1nenA1 TYR 70 HE2 0.08 0.03 -0.03 -0.04 6.85 6.89 1nenA1 ASP 71 H 0.25 0.63 -0.03 -0.55 8.40 8.70 1nenA1 ASP 71 HA -0.05 -0.01 0.36 -0.75 4.63 4.17 1nenA1 ASP 71 HB2 0.25 0.01 0.20 -0.04 2.71 3.13 1nenA1 ASP 71 HB3 0.18 0.32 0.18 -0.04 2.70 3.33 1nenA1 THR 72 H -0.00 0.25 -0.63 -0.55 8.28 7.36 1nenA1 THR 72 HA -0.01 0.06 0.62 -0.75 4.39 4.31 1nenA1 THR 72 HB -0.07 -0.09 0.01 -0.04 4.32 4.14 1nenA1 THR 72 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1nenA1 VAL 73 H -0.26 0.99 0.22 -0.55 8.24 8.65 1nenA1 VAL 73 HA -0.26 -0.02 0.45 -0.75 4.13 3.55 1nenA1 VAL 73 HB -0.59 0.04 0.12 -0.04 2.12 1.66 1nenA1 VAL 73 HG13 -0.37 -0.00 -0.08 -0.04 0.97 0.48 1nenA1 VAL 73 HG23 -0.41 0.15 0.03 -0.04 0.95 0.68 1nenA1 LYS 74 H -0.52 0.56 -0.06 -0.55 8.42 7.85 1nenA1 LYS 74 HA -0.84 -0.01 0.34 -0.75 4.32 3.06 1nenA1 LYS 74 HB2 -0.53 0.00 0.06 -0.04 1.87 1.37 1nenA1 LYS 74 HB3 -0.48 0.16 -0.00 -0.04 1.79 1.43 1nenA1 LYS 74 HG2 -0.26 -0.04 -0.16 -0.04 1.46 0.96 1nenA1 LYS 74 HG3 -0.10 0.02 0.01 -0.04 1.46 1.35 1nenA1 LYS 74 HD2 -0.30 0.01 -0.03 -0.04 1.69 1.33 1nenA1 LYS 74 HD3 -0.52 0.03 -0.09 -0.04 1.68 1.06 1nenA1 LYS 74 HE2 -1.02 -0.07 -0.25 -0.04 2.99 1.61 1nenA1 LYS 74 HE3 -0.26 -0.10 -0.02 -0.04 2.99 2.56 1nenA1 GLY 75 H -0.16 0.15 -0.76 -0.55 8.43 7.11 1nenA1 GLY 75 HA2 0.18 -0.05 0.46 -0.51 4.01 4.09 1nenA1 GLY 75 HA3 0.04 0.04 0.38 -0.51 4.01 3.95 1nenA1 SER 76 H -0.14 0.44 -0.01 -0.55 8.46 8.20 1nenA1 SER 76 HA 0.01 0.14 0.73 -0.75 4.49 4.62 1nenA1 SER 76 HB2 -0.00 -0.30 -0.06 -0.04 3.95 3.55 1nenA1 SER 76 HB3 -0.04 0.15 -0.04 -0.04 3.93 3.96 1nenA1 ASP 77 H -0.25 0.44 -0.06 -0.55 8.40 7.98 1nenA1 ASP 77 HA 0.04 0.12 0.22 -0.75 4.63 4.25 1nenA1 ASP 77 HB2 0.07 0.09 -0.11 -0.04 2.71 2.71 1nenA1 ASP 77 HB3 0.11 -0.00 0.28 -0.04 2.70 3.05 1nenA1 TYR 78 H -0.48 0.32 0.09 -0.55 8.29 7.67 1nenA1 TYR 78 HA -0.00 0.03 0.25 -0.75 4.56 4.08 1nenA1 TYR 78 HB2 0.03 0.18 0.09 -0.04 3.06 3.32 1nenA1 TYR 78 HB3 0.02 0.02 0.05 -0.04 2.98 3.03 1nenA1 TYR 78 HD2 0.02 0.07 -0.43 -0.04 7.15 6.77 1nenA1 TYR 78 HE2 0.01 0.12 -0.12 -0.04 6.85 6.81 1nenA1 ILE 79 H 0.03 -0.29 -0.19 -0.55 8.25 7.25 1nenA1 ILE 79 HA 0.07 0.20 0.52 -0.75 4.18 4.22 1nenA1 ILE 79 HB 0.10 0.20 -0.30 -0.04 1.89 1.86 1nenA1 ILE 79 HG12 0.20 -0.13 -0.19 -0.04 1.49 1.33 1nenA1 ILE 79 HG13 0.12 0.07 -0.07 -0.04 1.21 1.29 1nenA1 ILE 79 HG23 0.06 -0.08 -0.36 -0.04 0.93 0.51 1nenA1 ILE 79 HD13 0.09 0.00 -0.11 -0.04 0.88 0.83 1nenA1 GLY 80 H 0.03 -0.24 -0.00 -0.55 8.43 7.67 1nenA1 GLY 80 HA2 0.10 0.09 0.56 -0.51 4.01 4.24 1nenA1 GLY 80 HA3 0.01 0.06 0.04 -0.51 4.01 3.61 1nenA1 ASP 81 H 0.07 0.44 0.25 -0.55 8.40 8.62 1nenA1 ASP 81 HA 0.08 0.17 0.41 -0.75 4.63 4.53 1nenA1 ASP 81 HB2 0.04 -0.06 0.17 -0.04 2.71 2.83 1nenA1 ASP 81 HB3 0.07 -0.10 0.12 -0.04 2.70 2.75 1nenA1 GLN 82 H 0.08 0.49 0.23 -0.55 8.47 8.73 1nenA1 GLN 82 HA 0.08 0.05 0.45 -0.75 4.36 4.19 1nenA1 GLN 82 HB2 0.13 0.16 -0.20 -0.04 2.15 2.19 1nenA1 GLN 82 HB3 0.18 -0.09 -0.06 -0.04 2.02 2.01 1nenA1 GLN 82 HG2 0.10 0.11 0.11 -0.04 2.40 2.68 1nenA1 GLN 82 HG3 0.16 0.23 -0.03 -0.04 2.39 2.71 1nenA1 GLN 82 HE21 0.07 -0.06 -0.13 -0.04 6.97 6.82 1nenA1 GLN 82 HE22 0.27 0.18 -0.06 -0.04 7.69 8.03 1nenA1 ASP 83 H 0.09 0.21 -0.02 -0.55 8.40 8.13 1nenA1 ASP 83 HA 0.11 0.03 0.47 -0.75 4.63 4.49 1nenA1 ASP 83 HB2 0.07 -0.00 0.04 -0.04 2.71 2.77 1nenA1 ASP 83 HB3 0.07 0.18 0.14 -0.04 2.70 3.05 1nenA1 ALA 84 H 0.08 0.11 -0.22 -0.55 8.40 7.83 1nenA1 ALA 84 HA 0.20 0.04 0.32 -0.75 4.34 4.14 1nenA1 ALA 84 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 1nenA1 ILE 85 H 0.07 0.63 -0.09 -0.55 8.25 8.31 1nenA1 ILE 85 HA 0.09 -0.04 0.34 -0.75 4.18 3.81 1nenA1 ILE 85 HB 0.04 0.05 0.11 -0.04 1.89 2.05 1nenA1 ILE 85 HG12 -0.05 -0.08 0.08 -0.04 1.49 1.39 1nenA1 ILE 85 HG13 -0.01 0.25 0.10 -0.04 1.21 1.52 1nenA1 ILE 85 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 1nenA1 ILE 85 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 1nenA1 GLU 86 H 0.14 0.59 -0.26 -0.55 8.60 8.52 1nenA1 GLU 86 HA 0.24 -0.06 0.36 -0.75 4.29 4.07 1nenA1 GLU 86 HB2 0.21 0.11 0.19 -0.04 2.09 2.55 1nenA1 GLU 86 HB3 0.16 0.14 0.22 -0.04 1.99 2.47 1nenA1 GLU 86 HG2 0.12 -0.01 -0.17 -0.04 2.34 2.24 1nenA1 GLU 86 HG3 0.38 -0.06 0.05 -0.04 2.34 2.68 1nenA1 TYR 87 H 0.21 0.54 -0.09 -0.55 8.29 8.39 1nenA1 TYR 87 HA -0.10 -0.04 0.34 -0.75 4.56 4.00 1nenA1 TYR 87 HB2 -0.01 0.00 0.12 -0.04 3.06 3.14 1nenA1 TYR 87 HB3 0.03 0.15 0.15 -0.04 2.98 3.27 1nenA1 TYR 87 HD2 -0.27 0.01 -0.21 -0.04 7.15 6.63 1nenA1 TYR 87 HE2 -0.27 0.01 -0.11 -0.04 6.85 6.44 1nenA1 MET 88 H 0.21 0.53 -0.24 -0.55 8.47 8.41 1nenA1 MET 88 HA -0.16 0.01 0.40 -0.75 4.52 4.02 1nenA1 MET 88 HB2 0.48 -0.01 0.03 -0.04 2.15 2.61 1nenA1 MET 88 HB3 0.15 0.08 0.16 -0.04 2.03 2.38 1nenA1 MET 88 HG2 0.10 0.02 -0.28 -0.04 2.63 2.43 1nenA1 MET 88 HG3 0.18 -0.01 -0.09 -0.04 2.56 2.59 1nenA1 MET 88 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 1nenA1 CYS 89 H 0.03 0.69 0.09 -0.55 8.50 8.76 1nenA1 CYS 89 HA 0.16 -0.03 0.38 -0.75 4.58 4.34 1nenA1 CYS 89 HB2 0.23 0.09 0.12 -0.04 2.97 3.37 1nenA1 CYS 89 HB3 0.36 -0.07 0.04 -0.04 2.97 3.27 1nenA1 LYS 90 H -0.24 0.76 -0.10 -0.55 8.42 8.29 1nenA1 LYS 90 HA -0.80 -0.07 0.49 -0.75 4.32 3.19 1nenA1 LYS 90 HB2 -1.21 -0.07 0.08 -0.04 1.87 0.63 1nenA1 LYS 90 HB3 -0.53 0.11 0.10 -0.04 1.79 1.43 1nenA1 LYS 90 HG2 -0.60 -0.01 -0.04 -0.04 1.46 0.76 1nenA1 LYS 90 HG3 -0.59 0.04 -0.26 -0.04 1.46 0.60 1nenA1 LYS 90 HD2 -1.27 -0.03 0.09 -0.04 1.69 0.44 1nenA1 LYS 90 HD3 -2.54 -0.05 0.03 -0.04 1.68 -0.93 1nenA1 LYS 90 HE2 -0.50 0.02 -0.01 -0.04 2.99 2.45 1nenA1 LYS 90 HE3 -0.46 0.02 -0.02 -0.04 2.99 2.49 1nenA1 THR 91 H -0.46 0.61 -0.05 -0.55 8.28 7.83 1nenA1 THR 91 HA -0.34 -0.01 0.44 -0.75 4.39 3.73 1nenA1 THR 91 HB -0.56 0.11 0.12 -0.04 4.32 3.94 1nenA1 THR 91 HG23 -0.29 -0.04 0.09 -0.04 1.22 0.94 1nenA1 GLY 92 H -0.16 0.20 -0.97 -0.55 8.43 6.96 1nenA1 GLY 92 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.73 1nenA1 GLY 92 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 1nenA1 PRO 93 HA -0.07 -0.03 0.35 -0.51 4.44 4.17 1nenA1 PRO 93 HB2 -0.08 -0.06 0.15 -0.04 2.28 2.26 1nenA1 PRO 93 HB3 -0.06 0.04 0.11 -0.04 2.02 2.07 1nenA1 PRO 93 HG2 -0.03 0.02 0.17 -0.04 2.03 2.16 1nenA1 PRO 93 HG3 -0.03 0.29 0.17 -0.04 2.03 2.42 1nenA1 PRO 93 HD2 -0.11 0.34 0.04 -0.04 3.68 3.92 1nenA1 PRO 93 HD3 -0.02 0.15 0.26 -0.04 3.65 4.00 1nenA1 GLU 94 H -0.11 0.22 -0.09 -0.55 8.60 8.08 1nenA1 GLU 94 HA -0.10 0.01 0.35 -0.75 4.29 3.80 1nenA1 GLU 94 HB2 -0.11 0.02 0.01 -0.04 2.09 1.97 1nenA1 GLU 94 HB3 -0.11 -0.00 0.10 -0.04 1.99 1.94 1nenA1 GLU 94 HG2 -0.16 0.03 -0.07 -0.04 2.34 2.10 1nenA1 GLU 94 HG3 -0.13 0.07 -0.02 -0.04 2.34 2.22 1nenA1 ALA 95 H -0.11 0.47 -0.26 -0.55 8.40 7.95 1nenA1 ALA 95 HA -0.08 0.03 0.42 -0.75 4.34 3.96 1nenA1 ALA 95 HB3 -0.08 0.04 0.07 -0.04 1.41 1.41 1nenA1 ILE 96 H -0.05 0.52 -0.05 -0.55 8.25 8.12 1nenA1 ILE 96 HA 0.04 0.04 0.60 -0.75 4.18 4.09 1nenA1 ILE 96 HB -0.05 0.10 0.13 -0.04 1.89 2.03 1nenA1 ILE 96 HG12 -0.01 0.18 -0.06 -0.04 1.49 1.56 1nenA1 ILE 96 HG13 -0.02 -0.05 -0.12 -0.04 1.21 0.98 1nenA1 ILE 96 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.66 1nenA1 ILE 96 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 1nenA1 LEU 97 H -0.07 0.76 0.10 -0.55 8.37 8.62 1nenA1 LEU 97 HA 0.01 -0.03 0.36 -0.75 4.35 3.94 1nenA1 LEU 97 HB2 -0.12 0.12 0.04 -0.04 1.64 1.63 1nenA1 LEU 97 HB3 -0.11 -0.00 0.01 -0.04 1.64 1.50 1nenA1 LEU 97 HG -0.06 0.03 -0.02 -0.04 1.64 1.55 1nenA1 LEU 97 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1nenA1 LEU 97 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1nenA1 GLU 98 H -0.11 0.31 -0.72 -0.55 8.60 7.54 1nenA1 GLU 98 HA -0.27 0.02 0.39 -0.75 4.29 3.67 1nenA1 GLU 98 HB2 -0.11 0.24 0.19 -0.04 2.09 2.37 1nenA1 GLU 98 HB3 -0.06 0.15 0.07 -0.04 1.99 2.11 1nenA1 GLU 98 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.17 1nenA1 GLU 98 HG3 -0.10 -0.03 0.03 -0.04 2.34 2.20 1nenA1 LEU 99 H 0.02 0.43 -0.17 -0.55 8.37 8.10 1nenA1 LEU 99 HA 0.02 0.05 0.39 -0.75 4.35 4.06 1nenA1 LEU 99 HB2 0.18 0.14 0.13 -0.04 1.64 2.05 1nenA1 LEU 99 HB3 0.04 -0.10 0.02 -0.04 1.64 1.56 1nenA1 LEU 99 HG 0.03 0.27 0.20 -0.04 1.64 2.10 1nenA1 LEU 99 HD13 0.08 -0.05 -0.00 -0.04 0.93 0.92 1nenA1 LEU 99 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1nenA1 GLU 100 H 0.19 0.32 -0.22 -0.55 8.60 8.35 1nenA1 GLU 100 HA 0.22 0.04 0.52 -0.75 4.29 4.32 1nenA1 GLU 100 HB2 0.40 -0.06 0.09 -0.04 2.09 2.48 1nenA1 GLU 100 HB3 0.31 0.12 0.10 -0.04 1.99 2.48 1nenA1 GLU 100 HG2 0.38 0.08 0.08 -0.04 2.34 2.84 1nenA1 GLU 100 HG3 0.30 -0.05 0.01 -0.04 2.34 2.56 1nenA1 HIS 101 H 0.24 0.49 -0.18 -0.55 8.41 8.41 1nenA1 HIS 101 HA 0.02 0.03 0.41 -0.75 4.63 4.33 1nenA1 HIS 101 HB2 0.01 0.18 0.11 -0.04 3.26 3.52 1nenA1 HIS 101 HB3 0.00 -0.04 0.10 -0.04 3.20 3.22 1nenA1 HIS 101 HD2 0.00 -0.01 0.00 -0.04 6.97 6.91 1nenA1 HIS 101 HE1 0.03 -0.08 -0.03 -0.04 7.75 7.63 1nenA1 MET 102 H 0.09 0.16 -0.87 -0.55 8.47 7.31 1nenA1 MET 102 HA 0.03 0.09 0.55 -0.75 4.52 4.43 1nenA1 MET 102 HB2 0.01 0.16 0.10 -0.04 2.15 2.38 1nenA1 MET 102 HB3 -0.00 -0.07 0.07 -0.04 2.03 1.98 1nenA1 MET 102 HG2 0.01 -0.02 -0.04 -0.04 2.63 2.53 1nenA1 MET 102 HG3 0.02 0.41 0.04 -0.04 2.56 3.00 1nenA1 MET 102 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.96 1nenA1 GLY 103 H 0.05 0.47 -0.38 -0.55 8.43 8.03 1nenA1 GLY 103 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 1nenA1 GLY 103 HA3 -0.00 0.12 0.68 -0.51 4.01 4.30 1nenA1 LEU 104 H -0.03 0.33 0.05 -0.55 8.37 8.16 1nenA1 LEU 104 HA -0.16 0.08 0.33 -0.75 4.35 3.85 1nenA1 LEU 104 HB2 -0.18 0.09 -0.07 -0.04 1.64 1.44 1nenA1 LEU 104 HB3 -0.45 -0.09 -0.08 -0.04 1.64 0.99 1nenA1 LEU 104 HG -1.18 -0.05 -0.35 -0.04 1.64 0.02 1nenA1 LEU 104 HD13 -0.21 0.02 -0.28 -0.04 0.93 0.42 1nenA1 LEU 104 HD23 -0.36 -0.02 -0.13 -0.04 0.89 0.34 1nenA1 PRO 105 HA -0.03 0.14 0.35 -0.51 4.44 4.38 1nenA1 PRO 105 HB2 -0.05 -0.09 0.15 -0.04 2.28 2.25 1nenA1 PRO 105 HB3 -0.02 0.02 0.13 -0.04 2.02 2.12 1nenA1 PRO 105 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.02 1nenA1 PRO 105 HG3 -0.03 0.14 0.11 -0.04 2.03 2.20 1nenA1 PRO 105 HD2 -0.12 -0.04 0.11 -0.04 3.68 3.59 1nenA1 PRO 105 HD3 -0.08 0.27 0.23 -0.04 3.65 4.03 1nenA1 PHE 106 H -0.02 0.60 0.23 -0.55 8.34 8.59 1nenA1 PHE 106 HA 0.02 -0.08 0.23 -0.75 4.62 4.04 1nenA1 PHE 106 HB2 0.04 0.07 0.08 -0.04 3.15 3.30 1nenA1 PHE 106 HB3 0.02 0.05 0.13 -0.04 3.06 3.22 1nenA1 PHE 106 HD2 0.02 0.04 -0.11 -0.04 7.28 7.19 1nenA1 PHE 106 HE2 0.01 -0.03 -0.13 -0.04 7.38 7.18 1nenA1 PHE 106 HZ -0.00 -0.03 -0.10 -0.04 7.32 7.16 1nenA1 SER 107 H 0.22 0.20 0.32 -0.55 8.46 8.65 1nenA1 SER 107 HA 0.08 0.12 0.74 -0.75 4.49 4.68 1nenA1 SER 107 HB2 0.08 0.20 0.35 -0.04 3.95 4.54 1nenA1 SER 107 HB3 0.05 0.03 0.17 -0.04 3.93 4.14 1nenA1 ARG 108 H 0.06 0.11 0.17 -0.55 8.46 8.24 1nenA1 ARG 108 HA 0.07 0.50 1.09 -0.75 4.34 5.24 1nenA1 ARG 108 HB2 0.07 -0.07 -0.03 -0.04 1.90 1.82 1nenA1 ARG 108 HB3 0.09 -0.00 0.01 -0.04 1.80 1.86 1nenA1 ARG 108 HG2 0.09 -0.00 -0.32 -0.04 1.67 1.40 1nenA1 ARG 108 HG3 0.09 -0.05 -0.08 -0.04 1.67 1.59 1nenA1 ARG 108 HD2 0.16 0.08 -0.03 -0.04 3.22 3.40 1nenA1 ARG 108 HD3 0.12 0.24 -0.23 -0.04 3.22 3.31 1nenA1 LEU 109 H 0.05 0.25 0.02 -0.55 8.37 8.14 1nenA1 LEU 109 HA 0.04 0.11 0.97 -0.75 4.35 4.72 1nenA1 LEU 109 HB2 -0.01 0.14 -0.03 -0.04 1.64 1.71 1nenA1 LEU 109 HB3 0.02 0.02 -0.18 -0.04 1.64 1.46 1nenA1 LEU 109 HG 0.01 -0.05 -0.33 -0.04 1.64 1.23 1nenA1 LEU 109 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1nenA1 LEU 109 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1nenA1 ASP 110 H 0.05 0.08 -0.03 -0.55 8.40 7.95 1nenA1 ASP 110 HA 0.04 -0.11 0.42 -0.75 4.63 4.22 1nenA1 ASP 110 HB2 0.06 0.43 0.46 -0.04 2.71 3.61 1nenA1 ASP 110 HB3 0.05 -0.22 0.12 -0.04 2.70 2.60 1nenA1 ASP 111 H 0.04 0.15 0.08 -0.55 8.40 8.12 1nenA1 ASP 111 HA 0.05 0.35 1.04 -0.75 4.63 5.31 1nenA1 ASP 111 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 1nenA1 ASP 111 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 1nenA1 GLY 112 H 0.07 0.64 0.30 -0.55 8.43 8.89 1nenA1 GLY 112 HA2 0.04 0.09 0.56 -0.51 4.01 4.20 1nenA1 GLY 112 HA3 0.07 -0.01 0.25 -0.51 4.01 3.82 1nenA1 ARG 113 H 0.04 0.11 0.13 -0.55 8.46 8.18 1nenA1 ARG 113 HA 0.04 0.07 0.39 -0.75 4.34 4.07 1nenA1 ARG 113 HB2 0.06 -0.11 0.18 -0.04 1.90 1.99 1nenA1 ARG 113 HB3 0.04 0.07 0.08 -0.04 1.80 1.95 1nenA1 ARG 113 HG2 0.02 0.04 0.10 -0.04 1.67 1.79 1nenA1 ARG 113 HG3 0.02 -0.04 0.15 -0.04 1.67 1.75 1nenA1 ARG 113 HD2 0.01 0.02 0.08 -0.04 3.22 3.29 1nenA1 ARG 113 HD3 0.01 0.05 0.06 -0.04 3.22 3.31 1nenA1 ILE 114 H 0.15 0.02 -0.08 -0.55 8.25 7.79 1nenA1 ILE 114 HA 0.06 0.29 0.99 -0.75 4.18 4.76 1nenA1 ILE 114 HB 0.05 0.03 0.20 -0.04 1.89 2.13 1nenA1 ILE 114 HG12 0.18 -0.10 0.03 -0.04 1.49 1.56 1nenA1 ILE 114 HG13 0.41 0.04 -0.06 -0.04 1.21 1.56 1nenA1 ILE 114 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 1nenA1 ILE 114 HD13 0.13 0.01 0.03 -0.04 0.88 1.00 1nenA1 TYR 115 H 0.18 0.29 -0.27 -0.55 8.29 7.94 1nenA1 TYR 115 HA 0.01 0.21 0.80 -0.75 4.56 4.83 1nenA1 TYR 115 HB2 0.01 -0.14 -0.07 -0.04 3.06 2.82 1nenA1 TYR 115 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 1nenA1 TYR 115 HD2 0.02 -0.14 -0.30 -0.04 7.15 6.68 1nenA1 TYR 115 HE2 0.03 -0.00 0.00 -0.04 6.85 6.84 1nenA1 GLN 116 H 0.07 0.12 0.11 -0.55 8.47 8.23 1nenA1 GLN 116 HA 0.06 0.86 0.68 -0.75 4.36 5.21 1nenA1 GLN 116 HB2 -0.00 -0.08 -0.22 -0.04 2.15 1.81 1nenA1 GLN 116 HB3 0.01 -0.06 -0.07 -0.04 2.02 1.87 1nenA1 GLN 116 HG2 0.03 -0.09 -0.00 -0.04 2.40 2.30 1nenA1 GLN 116 HG3 0.04 0.47 0.41 -0.04 2.39 3.27 1nenA1 GLN 116 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1nenA1 GLN 116 HE22 0.02 0.11 0.03 -0.04 7.69 7.81 1nenA1 ARG 117 H 0.04 0.21 0.26 -0.55 8.46 8.42 1nenA1 ARG 117 HA -0.00 0.07 0.43 -0.75 4.34 4.08 1nenA1 ARG 117 HB2 0.03 0.00 -0.41 -0.04 1.90 1.49 1nenA1 ARG 117 HB3 0.00 -0.03 -0.14 -0.04 1.80 1.60 1nenA1 ARG 117 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 1nenA1 ARG 117 HG3 -0.02 -0.03 0.19 -0.04 1.67 1.77 1nenA1 ARG 117 HD2 0.01 0.01 0.08 -0.04 3.22 3.28 1nenA1 ARG 117 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 1nenA1 PRO 118 HA 0.02 0.13 0.46 -0.51 4.44 4.54 1nenA1 PRO 118 HB2 -0.33 -0.00 0.02 -0.04 2.28 1.93 1nenA1 PRO 118 HB3 -0.15 -0.01 0.14 -0.04 2.02 1.96 1nenA1 PRO 118 HG2 -0.07 0.05 0.07 -0.04 2.03 2.04 1nenA1 PRO 118 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1nenA1 PRO 118 HD2 -0.07 0.15 0.17 -0.04 3.68 3.89 1nenA1 PRO 118 HD3 -0.02 0.13 0.16 -0.04 3.65 3.88 1nenA1 PHE 119 H 0.23 0.08 0.16 -0.55 8.34 8.26 1nenA1 PHE 119 HA 0.01 0.09 0.36 -0.75 4.62 4.33 1nenA1 PHE 119 HB2 0.01 0.03 0.18 -0.04 3.15 3.34 1nenA1 PHE 119 HB3 0.01 0.00 0.16 -0.04 3.06 3.20 1nenA1 PHE 119 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.19 1nenA1 PHE 119 HE2 0.00 0.00 -0.04 -0.04 7.38 7.30 1nenA1 PHE 119 HZ -0.00 0.00 -0.04 -0.04 7.32 7.25 1nenA1 GLY 120 H -0.18 0.51 -0.23 -0.55 8.43 7.98 1nenA1 GLY 120 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.71 1nenA1 GLY 120 HA3 -0.13 -0.02 0.23 -0.51 4.01 3.59 1nenA1 GLY 121 H -0.12 0.01 0.12 -0.55 8.43 7.89 1nenA1 GLY 121 HA2 -0.07 0.26 0.57 -0.51 4.01 4.26 1nenA1 GLY 121 HA3 -0.38 -0.08 0.31 -0.51 4.01 3.35 1nenA1 GLN 122 H 0.01 0.50 0.16 -0.55 8.47 8.59 1nenA1 GLN 122 HA -0.02 0.01 0.30 -0.75 4.36 3.89 1nenA1 GLN 122 HB2 0.02 0.08 -0.32 -0.04 2.15 1.89 1nenA1 GLN 122 HB3 0.03 0.00 0.09 -0.04 2.02 2.09 1nenA1 GLN 122 HG2 -0.00 -0.01 -0.15 -0.04 2.40 2.19 1nenA1 GLN 122 HG3 0.01 0.06 -0.15 -0.04 2.39 2.26 1nenA1 GLN 122 HE21 -0.02 -0.04 -0.13 -0.04 6.97 6.73 1nenA1 GLN 122 HE22 -0.04 0.01 -0.12 -0.04 7.69 7.49 1nenA1 SER 123 H -0.04 0.12 0.07 -0.55 8.46 8.07 1nenA1 SER 123 HA -0.05 0.33 0.28 -0.75 4.49 4.29 1nenA1 SER 123 HB2 -0.06 -0.04 0.00 -0.04 3.95 3.81 1nenA1 SER 123 HB3 -0.06 -0.13 -0.55 -0.04 3.93 3.14 1nenA1 LYS 124 H -0.01 1.00 0.25 -0.55 8.42 9.11 1nenA1 LYS 124 HA 0.03 0.19 0.83 -0.75 4.32 4.61 1nenA1 LYS 124 HB2 0.07 0.04 -0.01 -0.04 1.87 1.93 1nenA1 LYS 124 HB3 0.03 0.02 -0.07 -0.04 1.79 1.74 1nenA1 LYS 124 HG2 0.03 0.12 -0.04 -0.04 1.46 1.52 1nenA1 LYS 124 HG3 0.17 -0.07 -0.27 -0.04 1.46 1.24 1nenA1 LYS 124 HD2 0.15 0.08 -0.03 -0.04 1.69 1.85 1nenA1 LYS 124 HD3 0.17 -0.08 -0.05 -0.04 1.68 1.67 1nenA1 LYS 124 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.91 1nenA1 LYS 124 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 1nenA1 ASN 125 H 0.07 0.24 0.10 -0.55 8.53 8.39 1nenA1 ASN 125 HA 0.13 -0.04 0.35 -0.75 4.76 4.44 1nenA1 ASN 125 HB2 0.07 0.38 0.21 -0.04 2.88 3.49 1nenA1 ASN 125 HB3 0.08 0.04 -0.00 -0.04 2.79 2.87 1nenA1 ASN 125 HD21 0.06 -0.01 0.05 -0.04 7.03 7.10 1nenA1 ASN 125 HD22 0.03 0.11 0.12 -0.04 7.74 7.96 1nenA1 PHE 126 H 0.20 0.31 0.13 -0.55 8.34 8.43 1nenA1 PHE 126 HA 0.02 0.11 0.61 -0.75 4.62 4.60 1nenA1 PHE 126 HB2 0.03 0.13 -0.55 -0.04 3.15 2.72 1nenA1 PHE 126 HB3 0.03 0.02 -0.23 -0.04 3.06 2.84 1nenA1 PHE 126 HD2 0.02 0.20 -0.18 -0.04 7.28 7.28 1nenA1 PHE 126 HE2 0.03 -0.20 -0.01 -0.04 7.38 7.16 1nenA1 PHE 126 HZ 0.05 -0.12 0.02 -0.04 7.32 7.23 1nenA1 GLY 127 H -0.61 0.01 0.06 -0.55 8.43 7.34 1nenA1 GLY 127 HA2 -0.06 0.22 0.39 -0.51 4.01 4.05 1nenA1 GLY 127 HA3 -0.18 0.03 0.33 -0.51 4.01 3.68 1nenA1 GLY 128 H 0.04 0.33 0.29 -0.55 8.43 8.54 1nenA1 GLY 128 HA2 0.09 0.04 0.30 -0.51 4.01 3.93 1nenA1 GLY 128 HA3 0.06 0.06 0.87 -0.51 4.01 4.50 1nenA1 GLU 129 H 0.13 0.33 0.17 -0.55 8.60 8.69 1nenA1 GLU 129 HA 0.17 0.10 0.86 -0.75 4.29 4.67 1nenA1 GLU 129 HB2 0.16 -0.05 -0.01 -0.04 2.09 2.15 1nenA1 GLU 129 HB3 0.16 -0.02 -0.19 -0.04 1.99 1.90 1nenA1 GLU 129 HG2 0.19 0.23 -0.02 -0.04 2.34 2.70 1nenA1 GLU 129 HG3 0.15 0.13 0.05 -0.04 2.34 2.63 1nenA1 GLN 130 H 0.14 0.10 0.11 -0.55 8.47 8.27 1nenA1 GLN 130 HA 0.07 0.11 0.40 -0.75 4.36 4.17 1nenA1 GLN 130 HB2 -0.06 0.05 0.01 -0.04 2.15 2.11 1nenA1 GLN 130 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1nenA1 GLN 130 HG2 0.11 -0.03 0.10 -0.04 2.40 2.55 1nenA1 GLN 130 HG3 0.09 -0.06 0.01 -0.04 2.39 2.38 1nenA1 GLN 130 HE21 -1.01 0.01 -0.02 -0.04 6.97 5.91 1nenA1 GLN 130 HE22 -0.14 0.02 -0.07 -0.04 7.69 7.46 1nenA1 ALA 131 H 0.16 0.00 -0.21 -0.55 8.40 7.80 1nenA1 ALA 131 HA 0.09 0.25 0.68 -0.75 4.34 4.61 1nenA1 ALA 131 HB3 0.09 -0.00 -0.07 -0.04 1.41 1.39 1nenA1 ALA 132 H 0.26 0.21 0.00 -0.55 8.40 8.32 1nenA1 ALA 132 HA 0.13 0.04 0.42 -0.75 4.34 4.18 1nenA1 ALA 132 HB3 0.11 0.03 -0.23 -0.04 1.41 1.27 1nenA1 ARG 133 H 0.06 0.23 0.07 -0.55 8.46 8.26 1nenA1 ARG 133 HA -0.09 0.14 0.76 -0.75 4.34 4.40 1nenA1 ARG 133 HB2 -0.10 0.00 -0.07 -0.04 1.90 1.69 1nenA1 ARG 133 HB3 0.03 0.00 -0.26 -0.04 1.80 1.53 1nenA1 ARG 133 HG2 0.02 0.08 -0.15 -0.04 1.67 1.58 1nenA1 ARG 133 HG3 -0.10 -0.06 -0.39 -0.04 1.67 1.07 1nenA1 ARG 133 HD2 -0.24 0.06 -0.24 -0.04 3.22 2.75 1nenA1 ARG 133 HD3 -0.42 -0.08 -0.34 -0.04 3.22 2.34 1nenA1 THR 134 H -0.01 0.38 -0.13 -0.55 8.28 7.97 1nenA1 THR 134 HA -0.14 0.16 0.68 -0.75 4.39 4.33 1nenA1 THR 134 HB -0.07 0.07 0.03 -0.04 4.32 4.31 1nenA1 THR 134 HG23 -0.42 -0.02 -0.57 -0.04 1.22 0.17 1nenA1 ALA 135 H -0.11 0.67 0.32 -0.55 8.40 8.74 1nenA1 ALA 135 HA -0.10 0.24 0.34 -0.75 4.34 4.07 1nenA1 ALA 135 HB3 -0.23 -0.01 0.10 -0.04 1.41 1.22 1nenA1 ALA 136 H 0.03 0.77 0.41 -0.55 8.40 9.06 1nenA1 ALA 136 HA 0.10 -0.00 0.90 -0.75 4.34 4.58 1nenA1 ALA 136 HB3 0.03 0.05 0.03 -0.04 1.41 1.49 1nenA1 ALA 137 H 0.09 0.20 0.02 -0.55 8.40 8.17 1nenA1 ALA 137 HA 0.10 0.08 0.90 -0.75 4.34 4.66 1nenA1 ALA 137 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 1nenA1 ALA 138 H 0.04 0.17 0.03 -0.55 8.40 8.10 1nenA1 ALA 138 HA 0.02 0.22 0.35 -0.75 4.34 4.17 1nenA1 ALA 138 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1nenA1 ASP 139 H 0.00 0.09 0.15 -0.55 8.40 8.09 1nenA1 ASP 139 HA 0.03 0.12 0.51 -0.75 4.63 4.54 1nenA1 ASP 139 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1nenA1 ASP 139 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.71 1nenA1 ARG 140 H 0.01 0.18 -0.20 -0.55 8.46 7.90 1nenA1 ARG 140 HA 0.02 0.30 0.93 -0.75 4.34 4.83 1nenA1 ARG 140 HB2 -0.03 0.08 0.14 -0.04 1.90 2.05 1nenA1 ARG 140 HB3 -0.03 -0.01 0.20 -0.04 1.80 1.92 1nenA1 ARG 140 HG2 -0.05 0.09 -0.08 -0.04 1.67 1.59 1nenA1 ARG 140 HG3 -0.03 -0.28 -0.14 -0.04 1.67 1.19 1nenA1 ARG 140 HD2 -0.08 0.04 0.01 -0.04 3.22 3.14 1nenA1 ARG 140 HD3 -0.20 0.06 0.01 -0.04 3.22 3.04 1nenA1 THR 141 H 0.03 0.35 -0.26 -0.55 8.28 7.85 1nenA1 THR 141 HA 0.02 0.07 0.29 -0.75 4.39 4.02 1nenA1 THR 141 HB 0.03 0.09 -0.07 -0.04 4.32 4.33 1nenA1 THR 141 HG23 0.05 -0.04 -0.09 -0.04 1.22 1.10 1nenA1 GLY 142 H 0.03 0.64 -0.28 -0.55 8.43 8.28 1nenA1 GLY 142 HA2 0.00 -0.06 0.43 -0.51 4.01 3.87 1nenA1 GLY 142 HA3 0.00 0.14 0.30 -0.51 4.01 3.94 1nenA1 HIS 143 H 0.14 0.27 -0.08 -0.55 8.41 8.19 1nenA1 HIS 143 HA 0.05 -0.05 0.47 -0.75 4.63 4.35 1nenA1 HIS 143 HB2 0.05 0.23 0.23 -0.04 3.26 3.73 1nenA1 HIS 143 HB3 0.04 0.10 0.20 -0.04 3.20 3.49 1nenA1 HIS 143 HD2 0.16 0.02 0.04 -0.04 6.97 7.15 1nenA1 HIS 143 HE1 -0.20 0.01 -0.04 -0.04 7.75 7.47 1nenA1 ALA 144 H 0.14 0.50 -0.23 -0.55 8.40 8.25 1nenA1 ALA 144 HA 0.09 0.05 0.35 -0.75 4.34 4.07 1nenA1 ALA 144 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 1nenA1 LEU 145 H -0.03 0.54 -0.14 -0.55 8.37 8.20 1nenA1 LEU 145 HA -0.07 0.02 0.32 -0.75 4.35 3.87 1nenA1 LEU 145 HB2 -0.03 0.04 0.09 -0.04 1.64 1.70 1nenA1 LEU 145 HB3 -0.02 -0.00 0.17 -0.04 1.64 1.74 1nenA1 LEU 145 HG -0.02 0.03 -0.04 -0.04 1.64 1.56 1nenA1 LEU 145 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 1nenA1 LEU 145 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.53 1nenA1 LEU 146 H -0.06 0.90 -0.07 -0.55 8.37 8.60 1nenA1 LEU 146 HA -0.08 -0.07 0.25 -0.75 4.35 3.69 1nenA1 LEU 146 HB2 -0.12 -0.07 -0.06 -0.04 1.64 1.35 1nenA1 LEU 146 HB3 -0.31 0.09 0.06 -0.04 1.64 1.44 1nenA1 LEU 146 HG -0.20 0.03 -0.19 -0.04 1.64 1.23 1nenA1 LEU 146 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.66 1nenA1 LEU 146 HD23 -0.19 0.07 -0.03 -0.04 0.89 0.69 1nenA1 HIS 147 H -0.20 0.61 -0.10 -0.55 8.41 8.18 1nenA1 HIS 147 HA -0.03 -0.10 0.32 -0.75 4.63 4.07 1nenA1 HIS 147 HB2 -0.18 0.19 0.17 -0.04 3.26 3.40 1nenA1 HIS 147 HB3 -0.07 -0.03 -0.00 -0.04 3.20 3.05 1nenA1 HIS 147 HD2 -0.03 -0.04 0.02 -0.04 6.97 6.88 1nenA1 HIS 147 HE1 -0.28 0.00 0.05 -0.04 7.75 7.48 1nenA1 THR 148 H 0.01 0.70 -0.10 -0.55 8.28 8.35 1nenA1 THR 148 HA 0.01 0.03 0.33 -0.75 4.39 4.01 1nenA1 THR 148 HB -0.04 0.03 0.13 -0.04 4.32 4.40 1nenA1 THR 148 HG23 -0.02 0.03 -0.23 -0.04 1.22 0.96 1nenA1 LEU 149 H -0.02 0.59 -0.09 -0.55 8.37 8.30 1nenA1 LEU 149 HA -0.02 -0.01 0.32 -0.75 4.35 3.88 1nenA1 LEU 149 HB2 -0.03 0.22 0.16 -0.04 1.64 1.94 1nenA1 LEU 149 HB3 -0.02 -0.13 -0.07 -0.04 1.64 1.38 1nenA1 LEU 149 HG -0.02 0.10 0.05 -0.04 1.64 1.72 1nenA1 LEU 149 HD13 -0.02 -0.05 -0.05 -0.04 0.93 0.77 1nenA1 LEU 149 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1nenA1 TYR 150 H 0.07 0.54 -0.19 -0.55 8.29 8.17 1nenA1 TYR 150 HA -0.09 -0.03 0.40 -0.75 4.56 4.10 1nenA1 TYR 150 HB2 -0.14 -0.06 -0.02 -0.04 3.06 2.80 1nenA1 TYR 150 HB3 -0.04 0.13 0.08 -0.04 2.98 3.11 1nenA1 TYR 150 HD2 -0.06 0.03 -0.09 -0.04 7.15 6.99 1nenA1 TYR 150 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 1nenA1 GLN 151 H 0.07 0.75 0.01 -0.55 8.47 8.76 1nenA1 GLN 151 HA -0.08 -0.04 0.42 -0.75 4.36 3.91 1nenA1 GLN 151 HB2 -0.00 0.21 0.18 -0.04 2.15 2.50 1nenA1 GLN 151 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 1nenA1 GLN 151 HG2 0.09 -0.10 0.03 -0.04 2.40 2.38 1nenA1 GLN 151 HG3 0.12 0.29 0.04 -0.04 2.39 2.80 1nenA1 GLN 151 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 1nenA1 GLN 151 HE22 0.05 -0.05 -0.03 -0.04 7.69 7.62 1nenA1 GLN 152 H -0.06 0.53 -0.29 -0.55 8.47 8.11 1nenA1 GLN 152 HA -0.08 0.04 0.50 -0.75 4.36 4.07 1nenA1 GLN 152 HB2 -0.05 0.19 0.17 -0.04 2.15 2.41 1nenA1 GLN 152 HB3 -0.06 -0.06 -0.02 -0.04 2.02 1.84 1nenA1 GLN 152 HG2 -0.03 0.14 -0.05 -0.04 2.40 2.41 1nenA1 GLN 152 HG3 -0.03 -0.07 -0.04 -0.04 2.39 2.21 1nenA1 GLN 152 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1nenA1 GLN 152 HE22 -0.03 0.11 0.00 -0.04 7.69 7.73 1nenA1 ASN 153 H -0.17 0.46 -0.09 -0.55 8.53 8.18 1nenA1 ASN 153 HA -0.12 0.02 0.34 -0.75 4.76 4.25 1nenA1 ASN 153 HB2 -0.24 0.08 0.10 -0.04 2.88 2.78 1nenA1 ASN 153 HB3 -0.16 -0.04 0.00 -0.04 2.79 2.54 1nenA1 ASN 153 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.89 1nenA1 ASN 153 HD22 -0.07 0.34 -0.01 -0.04 7.74 7.96 1nenA1 LEU 154 H -0.29 0.28 -0.66 -0.55 8.37 7.16 1nenA1 LEU 154 HA -0.26 0.06 0.62 -0.75 4.35 4.02 1nenA1 LEU 154 HB2 -0.21 0.23 0.23 -0.04 1.64 1.85 1nenA1 LEU 154 HB3 -0.17 -0.05 0.04 -0.04 1.64 1.41 1nenA1 LEU 154 HG -0.86 0.18 -0.03 -0.04 1.64 0.89 1nenA1 LEU 154 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 1nenA1 LEU 154 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.66 1nenA1 LYS 155 H -0.19 0.45 0.00 -0.55 8.42 8.12 1nenA1 LYS 155 HA -0.27 0.00 0.36 -0.75 4.32 3.66 1nenA1 LYS 155 HB2 -0.11 0.01 0.17 -0.04 1.87 1.90 1nenA1 LYS 155 HB3 -0.12 0.09 0.23 -0.04 1.79 1.96 1nenA1 LYS 155 HG2 -0.10 0.01 -0.24 -0.04 1.46 1.09 1nenA1 LYS 155 HG3 -0.08 -0.05 0.03 -0.04 1.46 1.32 1nenA1 LYS 155 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 1nenA1 LYS 155 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.53 1nenA1 LYS 155 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.88 1nenA1 LYS 155 HE3 -0.05 0.03 0.02 -0.04 2.99 2.95 1nenA1 ASN 156 H -0.16 0.56 -0.04 -0.55 8.53 8.35 1nenA1 ASN 156 HA -0.06 0.10 0.52 -0.75 4.76 4.57 1nenA1 ASN 156 HB2 -0.07 -0.02 0.01 -0.04 2.88 2.76 1nenA1 ASN 156 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 1nenA1 ASN 156 HD21 -0.05 -0.06 0.00 -0.04 7.03 6.88 1nenA1 ASN 156 HD22 -0.08 0.25 0.02 -0.04 7.74 7.90 1nenA1 HIS 157 H -0.38 0.31 -1.01 -0.55 8.41 6.78 1nenA1 HIS 157 HA -0.05 0.09 0.30 -0.75 4.63 4.21 1nenA1 HIS 157 HB2 -0.02 0.07 -0.22 -0.04 3.26 3.04 1nenA1 HIS 157 HB3 -0.02 -0.10 0.13 -0.04 3.20 3.16 1nenA1 HIS 157 HD2 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1nenA1 HIS 157 HE1 -0.02 -0.11 0.03 -0.04 7.75 7.61 1nenA1 THR 158 H -0.06 0.37 -0.07 -0.55 8.28 7.98 1nenA1 THR 158 HA 0.01 0.09 0.42 -0.75 4.39 4.15 1nenA1 THR 158 HB -0.06 -0.05 -0.03 -0.04 4.32 4.14 1nenA1 THR 158 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.96 1nenA1 THR 159 H 0.04 0.20 0.22 -0.55 8.28 8.19 1nenA1 THR 159 HA -0.01 0.09 0.53 -0.75 4.39 4.25 1nenA1 THR 159 HB 0.13 0.02 0.32 -0.04 4.32 4.76 1nenA1 THR 159 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 1nenA1 ILE 160 H -0.08 0.24 0.20 -0.55 8.25 8.07 1nenA1 ILE 160 HA -0.01 0.23 1.15 -0.75 4.18 4.79 1nenA1 ILE 160 HB 0.02 -0.01 0.07 -0.04 1.89 1.94 1nenA1 ILE 160 HG12 -0.02 -0.00 -0.26 -0.04 1.49 1.17 1nenA1 ILE 160 HG13 -0.03 0.24 -0.37 -0.04 1.21 1.01 1nenA1 ILE 160 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.63 1nenA1 ILE 160 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1nenA1 PHE 161 H 0.14 0.83 0.22 -0.55 8.34 8.98 1nenA1 PHE 161 HA 0.19 0.14 0.76 -0.75 4.62 4.96 1nenA1 PHE 161 HB2 -0.43 0.00 0.10 -0.04 3.15 2.77 1nenA1 PHE 161 HB3 -1.12 -0.03 -0.03 -0.04 3.06 1.84 1nenA1 PHE 161 HD2 -0.53 0.00 -0.15 -0.04 7.28 6.56 1nenA1 PHE 161 HE2 -0.09 0.01 -0.12 -0.04 7.38 7.14 1nenA1 PHE 161 HZ 0.21 0.03 -0.11 -0.04 7.32 7.41 1nenA1 SER 162 H 0.27 0.24 -0.04 -0.55 8.46 8.38 1nenA1 SER 162 HA 0.21 0.06 0.58 -0.75 4.49 4.59 1nenA1 SER 162 HB2 0.16 0.03 -0.02 -0.04 3.95 4.08 1nenA1 SER 162 HB3 0.23 0.03 -0.01 -0.04 3.93 4.14 1nenA1 GLU 163 H 0.16 0.13 -0.13 -0.55 8.60 8.22 1nenA1 GLU 163 HA 0.08 0.08 0.09 -0.75 4.29 3.80 1nenA1 GLU 163 HB2 0.08 0.11 -0.16 -0.04 2.09 2.08 1nenA1 GLU 163 HB3 -0.02 -0.05 0.15 -0.04 1.99 2.04 1nenA1 GLU 163 HG2 0.13 0.13 -0.16 -0.04 2.34 2.40 1nenA1 GLU 163 HG3 0.18 -0.11 -0.40 -0.04 2.34 1.97 1nenA1 TRP 164 H 0.30 0.75 0.20 -0.55 7.97 8.67 1nenA1 TRP 164 HA 0.07 0.13 0.84 -0.75 4.62 4.91 1nenA1 TRP 164 HB2 -0.02 -0.05 0.00 -0.04 3.23 3.12 1nenA1 TRP 164 HB3 -0.04 -0.04 -0.26 -0.04 3.23 2.85 1nenA1 TRP 164 HD1 0.21 -0.01 -0.98 -0.04 7.22 6.39 1nenA1 TRP 164 HE1 0.37 0.01 -0.11 -0.04 10.20 10.43 1nenA1 TRP 164 HE3 0.20 -0.04 -0.56 -0.04 7.59 7.15 1nenA1 TRP 164 HZ2 0.36 0.02 -0.08 -0.04 7.44 7.69 1nenA1 TRP 164 HZ3 0.18 0.08 -0.25 -0.04 7.13 7.10 1nenA1 TRP 164 HH2 0.16 0.02 -0.14 -0.04 7.19 7.19 1nenA1 TYR 165 H 0.24 0.91 0.30 -0.55 8.29 9.20 1nenA1 TYR 165 HA 0.04 0.10 0.91 -0.75 4.56 4.86 1nenA1 TYR 165 HB2 -0.05 -0.00 -0.00 -0.04 3.06 2.96 1nenA1 TYR 165 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.04 1nenA1 TYR 165 HD2 -0.02 -0.08 -0.11 -0.04 7.15 6.90 1nenA1 TYR 165 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.69 1nenA1 ALA 166 H -0.32 0.11 0.06 -0.55 8.40 7.71 1nenA1 ALA 166 HA -0.08 0.16 0.66 -0.75 4.34 4.34 1nenA1 ALA 166 HB3 -0.19 -0.01 -0.03 -0.04 1.41 1.14 1nenA1 LEU 167 H -0.01 0.54 0.23 -0.55 8.37 8.58 1nenA1 LEU 167 HA -0.03 0.11 0.59 -0.75 4.35 4.27 1nenA1 LEU 167 HB2 0.07 -0.13 0.17 -0.04 1.64 1.71 1nenA1 LEU 167 HB3 0.09 0.05 0.03 -0.04 1.64 1.77 1nenA1 LEU 167 HG 0.11 0.00 -0.08 -0.04 1.64 1.62 1nenA1 LEU 167 HD13 0.13 -0.01 -0.19 -0.04 0.93 0.81 1nenA1 LEU 167 HD23 0.23 -0.00 -0.15 -0.04 0.89 0.94 1nenA1 ASP 168 H 0.04 0.17 0.22 -0.55 8.40 8.28 1nenA1 ASP 168 HA 0.01 0.16 0.82 -0.75 4.63 4.86 1nenA1 ASP 168 HB2 0.03 -0.04 0.10 -0.04 2.71 2.76 1nenA1 ASP 168 HB3 0.03 0.11 0.09 -0.04 2.70 2.89 1nenA1 LEU 169 H 0.01 0.20 0.13 -0.55 8.37 8.16 1nenA1 LEU 169 HA 0.04 0.04 0.57 -0.75 4.35 4.23 1nenA1 LEU 169 HB2 0.01 0.04 -0.08 -0.04 1.64 1.57 1nenA1 LEU 169 HB3 0.02 0.08 0.07 -0.04 1.64 1.77 1nenA1 LEU 169 HG 0.00 0.10 0.02 -0.04 1.64 1.71 1nenA1 LEU 169 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.80 1nenA1 LEU 169 HD23 -0.01 -0.04 -0.12 -0.04 0.89 0.68 1nenA1 VAL 170 H 0.07 0.45 0.07 -0.55 8.24 8.27 1nenA1 VAL 170 HA -0.02 0.19 0.87 -0.75 4.13 4.42 1nenA1 VAL 170 HB 0.08 0.04 -0.24 -0.04 2.12 1.96 1nenA1 VAL 170 HG13 -0.17 -0.02 -0.40 -0.04 0.97 0.35 1nenA1 VAL 170 HG23 -0.14 -0.01 -0.22 -0.04 0.95 0.54 1nenA1 LYS 171 H -0.02 0.16 0.07 -0.55 8.42 8.08 1nenA1 LYS 171 HA 0.00 0.42 0.78 -0.75 4.32 4.77 1nenA1 LYS 171 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 1nenA1 LYS 171 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.72 1nenA1 LYS 171 HG2 -0.00 -0.10 -0.22 -0.04 1.46 1.09 1nenA1 LYS 171 HG3 -0.00 0.11 -0.04 -0.04 1.46 1.48 1nenA1 LYS 171 HD2 -0.01 -0.05 -0.31 -0.04 1.69 1.28 1nenA1 LYS 171 HD3 -0.00 -0.02 -0.46 -0.04 1.68 1.15 1nenA1 LYS 171 HE2 -0.01 -0.12 -0.20 -0.04 2.99 2.62 1nenA1 LYS 171 HE3 -0.01 0.21 -0.07 -0.04 2.99 3.09 1nenA1 ASN 172 H 0.00 0.67 0.32 -0.55 8.53 8.98 1nenA1 ASN 172 HA 0.00 0.15 0.57 -0.75 4.76 4.73 1nenA1 ASN 172 HB2 0.01 0.22 -0.02 -0.04 2.88 3.05 1nenA1 ASN 172 HB3 0.00 -0.43 0.11 -0.04 2.79 2.43 1nenA1 ASN 172 HD21 0.01 -0.25 0.10 -0.04 7.03 6.85 1nenA1 ASN 172 HD22 0.01 0.07 0.00 -0.04 7.74 7.78 1nenA1 GLN 173 H -0.00 0.25 0.20 -0.55 8.47 8.37 1nenA1 GLN 173 HA -0.01 0.09 0.40 -0.75 4.36 4.09 1nenA1 GLN 173 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.24 1nenA1 GLN 173 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.07 1nenA1 GLN 173 HG2 -0.00 0.07 -0.03 -0.04 2.40 2.39 1nenA1 GLN 173 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.38 1nenA1 GLN 173 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1nenA1 GLN 173 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 1nenA1 ASP 174 H -0.00 0.01 -0.35 -0.55 8.40 7.51 1nenA1 ASP 174 HA -0.00 0.14 0.55 -0.75 4.63 4.56 1nenA1 ASP 174 HB2 -0.00 -0.09 0.07 -0.04 2.71 2.65 1nenA1 ASP 174 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 1nenA1 GLY 175 H -0.01 0.85 -0.48 -0.55 8.43 8.26 1nenA1 GLY 175 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 1nenA1 GLY 175 HA3 -0.01 0.10 0.53 -0.51 4.01 4.12 1nenA1 ALA 176 H -0.00 -0.12 0.03 -0.55 8.40 7.76 1nenA1 ALA 176 HA -0.02 0.28 0.87 -0.75 4.34 4.71 1nenA1 ALA 176 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.33 1nenA1 VAL 177 H -0.02 0.86 0.23 -0.55 8.24 8.76 1nenA1 VAL 177 HA 0.02 0.12 0.63 -0.75 4.13 4.14 1nenA1 VAL 177 HB -0.01 0.04 -0.15 -0.04 2.12 1.96 1nenA1 VAL 177 HG13 0.02 -0.05 -0.04 -0.04 0.97 0.87 1nenA1 VAL 177 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.74 1nenA1 VAL 178 H 0.06 0.68 0.15 -0.55 8.24 8.58 1nenA1 VAL 178 HA 0.08 0.31 0.85 -0.75 4.13 4.62 1nenA1 VAL 178 HB 0.11 -0.06 0.05 -0.04 2.12 2.19 1nenA1 VAL 178 HG13 0.04 0.03 -0.38 -0.04 0.97 0.62 1nenA1 VAL 178 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 1nenA1 GLY 179 H 0.09 0.19 -0.09 -0.55 8.43 8.07 1nenA1 GLY 179 HA2 0.07 -0.03 0.30 -0.51 4.01 3.84 1nenA1 GLY 179 HA3 0.16 0.24 1.08 -0.51 4.01 4.98 1nenA1 CYS 180 H 0.20 0.81 0.39 -0.55 8.50 9.35 1nenA1 CYS 180 HA 0.14 0.05 0.60 -0.75 4.58 4.61 1nenA1 CYS 180 HB2 0.04 0.04 0.01 -0.04 2.97 3.02 1nenA1 CYS 180 HB3 0.03 0.05 -0.28 -0.04 2.97 2.73 1nenA1 THR 181 H 0.11 0.38 0.27 -0.55 8.28 8.50 1nenA1 THR 181 HA 0.28 0.24 1.14 -0.75 4.39 5.30 1nenA1 THR 181 HB 0.14 0.04 0.04 -0.04 4.32 4.50 1nenA1 THR 181 HG23 0.08 0.02 -0.14 -0.04 1.22 1.14 1nenA1 ALA 182 H 0.31 0.74 0.40 -0.55 8.40 9.30 1nenA1 ALA 182 HA 0.17 0.20 0.86 -0.75 4.34 4.81 1nenA1 ALA 182 HB3 0.28 -0.03 -0.33 -0.04 1.41 1.30 1nenA1 LEU 183 H 0.28 0.80 0.30 -0.55 8.37 9.20 1nenA1 LEU 183 HA 0.20 0.34 1.02 -0.75 4.35 5.16 1nenA1 LEU 183 HB2 0.15 0.03 -0.06 -0.04 1.64 1.72 1nenA1 LEU 183 HB3 0.21 -0.06 0.14 -0.04 1.64 1.89 1nenA1 LEU 183 HG -0.06 -0.11 -0.61 -0.04 1.64 0.82 1nenA1 LEU 183 HD13 0.01 0.04 -0.18 -0.04 0.93 0.76 1nenA1 LEU 183 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1nenA1 CYS 184 H -0.11 0.82 0.14 -0.55 8.50 8.80 1nenA1 CYS 184 HA -1.41 0.11 0.62 -0.75 4.58 3.15 1nenA1 CYS 184 HB2 -1.71 0.09 0.06 -0.04 2.97 1.37 1nenA1 CYS 184 HB3 -0.39 -0.01 0.23 -0.04 2.97 2.76 1nenA1 ILE 185 H -0.36 0.46 0.36 -0.55 8.25 8.15 1nenA1 ILE 185 HA -0.28 0.04 0.30 -0.75 4.18 3.48 1nenA1 ILE 185 HB -0.40 0.13 0.17 -0.04 1.89 1.76 1nenA1 ILE 185 HG12 -0.23 -0.04 -0.03 -0.04 1.49 1.15 1nenA1 ILE 185 HG13 -0.14 0.06 0.02 -0.04 1.21 1.10 1nenA1 ILE 185 HG23 -0.98 -0.02 -0.10 -0.04 0.93 -0.22 1nenA1 ILE 185 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.58 1nenA1 GLU 186 H -0.28 0.16 -0.18 -0.55 8.60 7.76 1nenA1 GLU 186 HA 0.23 0.03 0.33 -0.75 4.29 4.13 1nenA1 GLU 186 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 1nenA1 GLU 186 HB3 -0.08 -0.09 0.09 -0.04 1.99 1.87 1nenA1 GLU 186 HG2 0.05 0.02 -0.19 -0.04 2.34 2.18 1nenA1 GLU 186 HG3 0.13 -0.01 0.01 -0.04 2.34 2.44 1nenA1 THR 187 H -0.15 -0.00 -0.04 -0.55 8.28 7.54 1nenA1 THR 187 HA -0.01 0.12 0.65 -0.75 4.39 4.39 1nenA1 THR 187 HB -0.01 0.04 0.03 -0.04 4.32 4.34 1nenA1 THR 187 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 1nenA1 GLY 188 H -0.15 0.44 0.11 -0.55 8.43 8.28 1nenA1 GLY 188 HA2 -0.09 0.03 0.25 -0.51 4.01 3.69 1nenA1 GLY 188 HA3 -0.04 0.17 0.80 -0.51 4.01 4.43 1nenA1 GLU 189 H -0.04 -0.07 -0.08 -0.55 8.60 7.86 1nenA1 GLU 189 HA 0.04 0.13 0.39 -0.75 4.29 4.10 1nenA1 GLU 189 HB2 0.08 0.09 0.09 -0.04 2.09 2.31 1nenA1 GLU 189 HB3 0.04 -0.02 0.06 -0.04 1.99 2.04 1nenA1 GLU 189 HG2 0.05 -0.15 0.01 -0.04 2.34 2.20 1nenA1 GLU 189 HG3 0.23 0.04 -0.43 -0.04 2.34 2.14 1nenA1 VAL 190 H 0.09 0.19 0.23 -0.55 8.24 8.20 1nenA1 VAL 190 HA 0.20 0.27 1.11 -0.75 4.13 4.96 1nenA1 VAL 190 HB 0.09 -0.03 0.09 -0.04 2.12 2.23 1nenA1 VAL 190 HG13 0.13 0.00 -0.10 -0.04 0.97 0.96 1nenA1 VAL 190 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 1nenA1 VAL 191 H 0.26 0.62 0.36 -0.55 8.24 8.93 1nenA1 VAL 191 HA 0.04 0.23 0.83 -0.75 4.13 4.47 1nenA1 VAL 191 HB 0.02 -0.05 -0.13 -0.04 2.12 1.92 1nenA1 VAL 191 HG13 -0.72 -0.01 -0.40 -0.04 0.97 -0.20 1nenA1 VAL 191 HG23 0.13 -0.01 -0.34 -0.04 0.95 0.68 1nenA1 TYR 192 H -0.01 0.59 0.15 -0.55 8.29 8.47 1nenA1 TYR 192 HA 0.02 0.16 1.06 -0.75 4.56 5.04 1nenA1 TYR 192 HB2 -0.00 -0.04 -0.01 -0.04 3.06 2.97 1nenA1 TYR 192 HB3 -0.05 0.17 0.18 -0.04 2.98 3.24 1nenA1 TYR 192 HD2 0.01 0.18 -0.08 -0.04 7.15 7.22 1nenA1 TYR 192 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1nenA1 PHE 193 H 0.26 0.52 0.21 -0.55 8.34 8.78 1nenA1 PHE 193 HA -0.29 0.16 0.85 -0.75 4.62 4.59 1nenA1 PHE 193 HB2 -0.20 -0.08 0.06 -0.04 3.15 2.88 1nenA1 PHE 193 HB3 -0.29 0.06 -0.05 -0.04 3.06 2.73 1nenA1 PHE 193 HD2 -0.41 0.06 -0.20 -0.04 7.28 6.69 1nenA1 PHE 193 HE2 -1.20 -0.01 -0.21 -0.04 7.38 5.92 1nenA1 PHE 193 HZ -2.27 -0.02 -0.22 -0.04 7.32 4.78 1nenA1 LYS 194 H -0.47 0.30 0.14 -0.55 8.42 7.83 1nenA1 LYS 194 HA -0.28 0.24 0.69 -0.75 4.32 4.21 1nenA1 LYS 194 HB2 -0.85 -0.01 -0.01 -0.04 1.87 0.96 1nenA1 LYS 194 HB3 -0.27 -0.08 0.02 -0.04 1.79 1.42 1nenA1 LYS 194 HG2 -0.01 0.01 -0.29 -0.04 1.46 1.13 1nenA1 LYS 194 HG3 0.12 0.13 -0.04 -0.04 1.46 1.63 1nenA1 LYS 194 HD2 0.09 -0.03 -0.05 -0.04 1.69 1.66 1nenA1 LYS 194 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.47 1nenA1 LYS 194 HE2 0.03 0.03 -0.12 -0.04 2.99 2.89 1nenA1 LYS 194 HE3 0.08 0.02 -0.08 -0.04 2.99 2.97 1nenA1 ALA 195 H 0.04 0.31 -0.20 -0.55 8.40 8.01 1nenA1 ALA 195 HA 0.05 0.36 0.72 -0.75 4.34 4.72 1nenA1 ALA 195 HB3 0.05 -0.02 -0.27 -0.04 1.41 1.13 1nenA1 ARG 196 H 0.06 0.26 0.08 -0.55 8.46 8.30 1nenA1 ARG 196 HA 0.07 0.13 0.59 -0.75 4.34 4.37 1nenA1 ARG 196 HB2 0.05 0.07 0.15 -0.04 1.90 2.12 1nenA1 ARG 196 HB3 0.06 0.03 0.13 -0.04 1.80 1.98 1nenA1 ARG 196 HG2 0.04 0.02 0.05 -0.04 1.67 1.73 1nenA1 ARG 196 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.58 1nenA1 ARG 196 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1nenA1 ARG 196 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1nenA1 ALA 197 H 0.09 0.10 -0.29 -0.55 8.40 7.75 1nenA1 ALA 197 HA 0.45 0.13 0.57 -0.75 4.34 4.74 1nenA1 ALA 197 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.31 1nenA1 THR 198 H 0.37 0.54 0.02 -0.55 8.28 8.66 1nenA1 THR 198 HA 0.05 0.09 0.90 -0.75 4.39 4.68 1nenA1 THR 198 HB 0.08 0.15 0.24 -0.04 4.32 4.74 1nenA1 THR 198 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 1nenA1 VAL 199 H 0.01 0.69 0.24 -0.55 8.24 8.63 1nenA1 VAL 199 HA 0.17 0.27 0.96 -0.75 4.13 4.78 1nenA1 VAL 199 HB -0.05 -0.10 0.03 -0.04 2.12 1.96 1nenA1 VAL 199 HG13 0.01 -0.01 -0.36 -0.04 0.97 0.57 1nenA1 VAL 199 HG23 -0.17 0.01 -0.27 -0.04 0.95 0.48 1nenA1 LEU 200 H 0.05 0.76 0.36 -0.55 8.37 8.99 1nenA1 LEU 200 HA -0.03 0.15 1.03 -0.75 4.35 4.74 1nenA1 LEU 200 HB2 0.00 0.12 0.24 -0.04 1.64 1.96 1nenA1 LEU 200 HB3 -0.02 -0.17 0.05 -0.04 1.64 1.45 1nenA1 LEU 200 HG -0.00 0.10 -0.09 -0.04 1.64 1.61 1nenA1 LEU 200 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.84 1nenA1 LEU 200 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1nenA1 ALA 201 H -0.04 0.74 0.20 -0.55 8.40 8.76 1nenA1 ALA 201 HA -0.02 0.20 0.76 -0.75 4.34 4.53 1nenA1 ALA 201 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 1nenA1 THR 202 H -0.03 0.22 0.07 -0.55 8.28 7.99 1nenA1 THR 202 HA -0.03 0.13 0.78 -0.75 4.39 4.52 1nenA1 THR 202 HB -0.03 -0.01 0.22 -0.04 4.32 4.46 1nenA1 THR 202 HG23 -0.05 0.04 0.01 -0.04 1.22 1.17 1nenA1 GLY 203 H -0.03 -0.02 -0.32 -0.55 8.43 7.52 1nenA1 GLY 203 HA2 -0.05 -0.19 0.37 -0.51 4.01 3.63 1nenA1 GLY 203 HA3 -0.04 0.01 0.38 -0.51 4.01 3.86 1nenA1 GLY 204 H -0.13 -0.03 0.16 -0.55 8.43 7.88 1nenA1 GLY 204 HA2 -0.18 0.27 0.39 -0.51 4.01 3.98 1nenA1 GLY 204 HA3 -0.22 -0.01 0.39 -0.51 4.01 3.66 1nenA1 ALA 205 H 0.09 0.22 0.01 -0.55 8.40 8.17 1nenA1 ALA 205 HA 0.01 0.21 0.35 -0.75 4.34 4.16 1nenA1 ALA 205 HB3 0.09 0.04 -0.17 -0.04 1.41 1.34 1nenA1 GLY 206 H 0.01 0.05 0.05 -0.55 8.43 8.00 1nenA1 GLY 206 HA2 -0.15 0.15 0.37 -0.51 4.01 3.87 1nenA1 GLY 206 HA3 -0.07 -0.01 0.30 -0.51 4.01 3.72 1nenA1 ARG 207 H -0.00 0.19 -0.73 -0.55 8.46 7.36 1nenA1 ARG 207 HA -0.01 0.08 0.24 -0.75 4.34 3.90 1nenA1 ARG 207 HB2 0.01 0.09 -0.02 -0.04 1.90 1.93 1nenA1 ARG 207 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1nenA1 ARG 207 HG2 -0.05 -0.12 -0.15 -0.04 1.67 1.31 1nenA1 ARG 207 HG3 0.01 -0.04 -0.32 -0.04 1.67 1.28 1nenA1 ARG 207 HD2 0.05 -0.07 -0.14 -0.04 3.22 3.02 1nenA1 ARG 207 HD3 0.01 0.08 -0.07 -0.04 3.22 3.20 1nenA1 ILE 208 H 0.02 0.12 -0.78 -0.55 8.25 7.06 1nenA1 ILE 208 HA -0.05 0.15 0.59 -0.75 4.18 4.11 1nenA1 ILE 208 HB -0.22 0.01 0.14 -0.04 1.89 1.79 1nenA1 ILE 208 HG12 -0.08 0.17 0.02 -0.04 1.49 1.55 1nenA1 ILE 208 HG13 0.08 0.02 -0.21 -0.04 1.21 1.07 1nenA1 ILE 208 HG23 -0.03 -0.02 0.00 -0.04 0.93 0.84 1nenA1 ILE 208 HD13 -0.32 -0.02 -0.09 -0.04 0.88 0.41 1nenA1 TYR 209 H 0.13 0.20 -0.54 -0.55 8.29 7.54 1nenA1 TYR 209 HA -0.06 0.30 0.74 -0.75 4.56 4.78 1nenA1 TYR 209 HB2 -0.13 0.02 -0.13 -0.04 3.06 2.78 1nenA1 TYR 209 HB3 -0.04 -0.13 0.06 -0.04 2.98 2.83 1nenA1 TYR 209 HD2 -0.15 -0.11 -0.27 -0.04 7.15 6.58 1nenA1 TYR 209 HE2 -0.45 0.09 -0.07 -0.04 6.85 6.38 1nenA1 GLN 210 H 0.11 0.13 0.08 -0.55 8.47 8.24 1nenA1 GLN 210 HA 0.05 0.20 0.69 -0.75 4.36 4.54 1nenA1 GLN 210 HB2 0.06 0.00 0.03 -0.04 2.15 2.20 1nenA1 GLN 210 HB3 0.05 0.02 0.03 -0.04 2.02 2.08 1nenA1 GLN 210 HG2 0.04 0.04 -0.19 -0.04 2.40 2.25 1nenA1 GLN 210 HG3 0.04 0.03 -0.28 -0.04 2.39 2.15 1nenA1 GLN 210 HE21 0.08 -0.02 -0.00 -0.04 6.97 6.99 1nenA1 GLN 210 HE22 0.05 0.05 -0.01 -0.04 7.69 7.74 1nenA1 SER 211 H 0.10 0.05 -0.04 -0.55 8.46 8.02 1nenA1 SER 211 HA 0.01 0.27 0.85 -0.75 4.49 4.87 1nenA1 SER 211 HB2 0.04 0.07 -0.13 -0.04 3.95 3.89 1nenA1 SER 211 HB3 0.07 -0.04 0.12 -0.04 3.93 4.04 1nenA1 THR 212 H -0.04 0.36 0.04 -0.55 8.28 8.10 1nenA1 THR 212 HA -0.08 0.13 0.91 -0.75 4.39 4.60 1nenA1 THR 212 HB -0.11 0.13 -0.24 -0.04 4.32 4.06 1nenA1 THR 212 HG23 -0.10 0.02 -0.41 -0.04 1.22 0.69 1nenA1 THR 213 H -0.04 0.37 0.22 -0.55 8.28 8.27 1nenA1 THR 213 HA -0.04 0.62 0.76 -0.75 4.39 4.98 1nenA1 THR 213 HB 0.05 -0.16 0.14 -0.04 4.32 4.31 1nenA1 THR 213 HG23 0.02 0.10 -0.01 -0.04 1.22 1.28 1nenA1 ASN 214 H -0.12 -0.02 -0.13 -0.55 8.53 7.72 1nenA1 ASN 214 HA -0.57 -0.04 0.38 -0.75 4.76 3.79 1nenA1 ASN 214 HB2 -0.18 0.11 -0.08 -0.04 2.88 2.69 1nenA1 ASN 214 HB3 -0.35 -0.11 0.13 -0.04 2.79 2.42 1nenA1 ASN 214 HD21 -0.19 0.23 0.03 -0.04 7.03 7.06 1nenA1 ASN 214 HD22 -0.18 -0.08 -0.14 -0.04 7.74 7.31 1nenA1 ALA 215 H -0.34 -0.10 0.19 -0.55 8.40 7.60 1nenA1 ALA 215 HA -0.10 0.37 0.72 -0.75 4.34 4.58 1nenA1 ALA 215 HB3 0.12 -0.01 0.13 -0.04 1.41 1.61 1nenA1 HIS 216 H -0.05 0.22 0.12 -0.55 8.41 8.16 1nenA1 HIS 216 HA -0.01 0.19 0.28 -0.75 4.63 4.33 1nenA1 HIS 216 HB2 0.01 -0.05 0.04 -0.04 3.26 3.23 1nenA1 HIS 216 HB3 -0.00 0.04 0.09 -0.04 3.20 3.29 1nenA1 HIS 216 HD2 0.02 -0.03 0.03 -0.04 6.97 6.94 1nenA1 HIS 216 HE1 0.01 0.07 -0.01 -0.04 7.75 7.77 1nenA1 ILE 217 H 0.04 -0.16 -0.88 -0.55 8.25 6.70 1nenA1 ILE 217 HA 0.05 0.26 0.68 -0.75 4.18 4.41 1nenA1 ILE 217 HB 0.05 -0.11 0.01 -0.04 1.89 1.80 1nenA1 ILE 217 HG12 0.08 -0.04 -0.13 -0.04 1.49 1.36 1nenA1 ILE 217 HG13 0.06 -0.01 -0.09 -0.04 1.21 1.13 1nenA1 ILE 217 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 1nenA1 ILE 217 HD13 0.05 0.05 -0.16 -0.04 0.88 0.79 1nenA1 ASN 218 H -0.04 0.15 -0.07 -0.55 8.53 8.02 1nenA1 ASN 218 HA -0.03 0.10 0.50 -0.75 4.76 4.58 1nenA1 ASN 218 HB2 -0.14 0.17 0.18 -0.04 2.88 3.05 1nenA1 ASN 218 HB3 -0.09 -0.15 -0.10 -0.04 2.79 2.40 1nenA1 ASN 218 HD21 -0.53 -0.06 0.07 -0.04 7.03 6.48 1nenA1 ASN 218 HD22 -0.44 0.01 0.05 -0.04 7.74 7.32 1nenA1 THR 219 H 0.02 0.37 0.44 -0.55 8.28 8.56 1nenA1 THR 219 HA 0.03 0.19 0.85 -0.75 4.39 4.71 1nenA1 THR 219 HB 0.04 0.11 0.12 -0.04 4.32 4.55 1nenA1 THR 219 HG23 0.03 0.02 -0.30 -0.04 1.22 0.92 1nenA1 GLY 220 H 0.01 0.24 -0.12 -0.55 8.43 8.02 1nenA1 GLY 220 HA2 -0.00 0.11 0.19 -0.51 4.01 3.80 1nenA1 GLY 220 HA3 0.03 0.09 0.20 -0.51 4.01 3.82 1nenA1 ASP 221 H 0.03 0.08 -0.19 -0.55 8.40 7.77 1nenA1 ASP 221 HA 0.05 0.16 0.40 -0.75 4.63 4.48 1nenA1 ASP 221 HB2 -0.03 -0.13 0.10 -0.04 2.71 2.60 1nenA1 ASP 221 HB3 -0.07 0.16 0.06 -0.04 2.70 2.81 1nenA1 GLY 222 H -0.02 0.02 -0.30 -0.55 8.43 7.59 1nenA1 GLY 222 HA2 -0.03 0.07 0.30 -0.51 4.01 3.84 1nenA1 GLY 222 HA3 -0.03 -0.05 0.25 -0.51 4.01 3.67 1nenA1 VAL 223 H -0.02 0.05 -0.13 -0.55 8.24 7.60 1nenA1 VAL 223 HA -0.01 0.03 0.38 -0.75 4.13 3.77 1nenA1 VAL 223 HB 0.01 0.16 0.15 -0.04 2.12 2.40 1nenA1 VAL 223 HG13 0.00 0.01 -0.21 -0.04 0.97 0.74 1nenA1 VAL 223 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.87 1nenA1 GLY 224 H 0.02 0.45 -0.12 -0.55 8.43 8.24 1nenA1 GLY 224 HA2 0.04 -0.01 0.37 -0.51 4.01 3.90 1nenA1 GLY 224 HA3 0.05 0.05 0.34 -0.51 4.01 3.94 1nenA1 MET 225 H 0.01 0.53 -0.15 -0.55 8.47 8.31 1nenA1 MET 225 HA 0.02 0.05 0.56 -0.75 4.52 4.39 1nenA1 MET 225 HB2 -0.01 0.05 0.10 -0.04 2.15 2.24 1nenA1 MET 225 HB3 -0.01 -0.20 0.08 -0.04 2.03 1.86 1nenA1 MET 225 HG2 -0.02 0.24 0.14 -0.04 2.63 2.95 1nenA1 MET 225 HG3 -0.02 0.42 0.11 -0.04 2.56 3.02 1nenA1 MET 225 HE3 -0.06 -0.06 -0.19 -0.04 2.10 1.75 1nenA1 ALA 226 H 0.01 0.47 -0.07 -0.55 8.40 8.26 1nenA1 ALA 226 HA 0.00 0.02 0.53 -0.75 4.34 4.14 1nenA1 ALA 226 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1nenA1 ILE 227 H 0.04 0.47 -0.01 -0.55 8.25 8.21 1nenA1 ILE 227 HA 0.07 0.17 0.49 -0.75 4.18 4.16 1nenA1 ILE 227 HB 0.07 0.03 0.13 -0.04 1.89 2.08 1nenA1 ILE 227 HG12 0.18 0.04 -0.02 -0.04 1.49 1.66 1nenA1 ILE 227 HG13 0.07 0.08 0.02 -0.04 1.21 1.33 1nenA1 ILE 227 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.88 1nenA1 ILE 227 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 1nenA1 ARG 228 H 0.05 0.53 -0.03 -0.55 8.46 8.45 1nenA1 ARG 228 HA 0.04 -0.06 0.33 -0.75 4.34 3.90 1nenA1 ARG 228 HB2 0.04 0.11 0.15 -0.04 1.90 2.16 1nenA1 ARG 228 HB3 0.04 -0.06 0.10 -0.04 1.80 1.84 1nenA1 ARG 228 HG2 0.06 0.00 0.10 -0.04 1.67 1.79 1nenA1 ARG 228 HG3 0.06 -0.03 0.03 -0.04 1.67 1.70 1nenA1 ARG 228 HD2 0.05 -0.05 -0.07 -0.04 3.22 3.10 1nenA1 ARG 228 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 1nenA1 ALA 229 H 0.02 0.08 -1.03 -0.55 8.40 6.93 1nenA1 ALA 229 HA 0.01 0.12 0.76 -0.75 4.34 4.47 1nenA1 ALA 229 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1nenA1 GLY 230 H 0.02 0.27 0.01 -0.55 8.43 8.18 1nenA1 GLY 230 HA2 -0.00 -0.10 0.14 -0.51 4.01 3.54 1nenA1 GLY 230 HA3 -0.01 0.17 0.80 -0.51 4.01 4.46 1nenA1 VAL 231 H 0.01 0.60 0.25 -0.55 8.24 8.55 1nenA1 VAL 231 HA -0.01 0.19 0.82 -0.75 4.13 4.38 1nenA1 VAL 231 HB -0.00 -0.10 0.13 -0.04 2.12 2.11 1nenA1 VAL 231 HG13 -0.01 0.06 -0.13 -0.04 0.97 0.84 1nenA1 VAL 231 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 1nenA1 PRO 232 HA 0.06 0.14 0.45 -0.51 4.44 4.58 1nenA1 PRO 232 HB2 0.01 -0.05 0.05 -0.04 2.28 2.24 1nenA1 PRO 232 HB3 0.02 0.18 0.16 -0.04 2.02 2.33 1nenA1 PRO 232 HG2 -0.01 -0.15 0.16 -0.04 2.03 1.99 1nenA1 PRO 232 HG3 -0.03 0.11 0.14 -0.04 2.03 2.20 1nenA1 PRO 232 HD2 -0.01 0.14 0.26 -0.04 3.68 4.03 1nenA1 PRO 232 HD3 -0.01 0.36 0.40 -0.04 3.65 4.36 1nenA1 VAL 233 H 0.11 0.32 0.24 -0.55 8.24 8.37 1nenA1 VAL 233 HA 0.00 0.12 0.56 -0.75 4.13 4.05 1nenA1 VAL 233 HB 0.06 -0.04 0.03 -0.04 2.12 2.13 1nenA1 VAL 233 HG13 -0.05 -0.05 -0.27 -0.04 0.97 0.56 1nenA1 VAL 233 HG23 0.03 0.02 -0.25 -0.04 0.95 0.72 1nenA1 GLN 234 H -0.04 0.47 0.12 -0.55 8.47 8.48 1nenA1 GLN 234 HA 0.02 0.24 0.78 -0.75 4.36 4.66 1nenA1 GLN 234 HB2 -0.10 0.12 0.15 -0.04 2.15 2.28 1nenA1 GLN 234 HB3 -0.15 -0.05 -0.14 -0.04 2.02 1.65 1nenA1 GLN 234 HG2 0.05 0.02 -0.25 -0.04 2.40 2.17 1nenA1 GLN 234 HG3 -0.00 0.03 -0.12 -0.04 2.39 2.26 1nenA1 GLN 234 HE21 -0.87 -0.03 -0.13 -0.04 6.97 5.89 1nenA1 GLN 234 HE22 -0.51 -0.02 -0.14 -0.04 7.69 6.98 1nenA1 ASP 235 H 0.03 0.56 0.22 -0.55 8.40 8.66 1nenA1 ASP 235 HA -0.02 0.03 0.41 -0.75 4.63 4.30 1nenA1 ASP 235 HB2 -0.08 0.10 0.10 -0.04 2.71 2.78 1nenA1 ASP 235 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 1nenA1 MET 236 H -0.01 0.25 -0.24 -0.55 8.47 7.92 1nenA1 MET 236 HA -0.12 0.08 0.33 -0.75 4.52 4.05 1nenA1 MET 236 HB2 -0.04 -0.02 -0.23 -0.04 2.15 1.83 1nenA1 MET 236 HB3 -0.04 0.10 -0.19 -0.04 2.03 1.86 1nenA1 MET 236 HG2 -0.09 0.00 -0.15 -0.04 2.63 2.35 1nenA1 MET 236 HG3 0.06 0.03 0.01 -0.04 2.56 2.61 1nenA1 MET 236 HE3 -0.28 0.08 -0.16 -0.04 2.10 1.70 1nenA1 GLU 237 H -0.03 -0.06 -0.66 -0.55 8.60 7.30 1nenA1 GLU 237 HA 0.22 0.28 0.87 -0.75 4.29 4.91 1nenA1 GLU 237 HB2 -0.03 0.05 0.11 -0.04 2.09 2.17 1nenA1 GLU 237 HB3 -0.02 -0.08 -0.14 -0.04 1.99 1.71 1nenA1 GLU 237 HG2 -0.23 0.01 -0.39 -0.04 2.34 1.69 1nenA1 GLU 237 HG3 -0.50 0.12 -0.16 -0.04 2.34 1.75 1nenA1 MET 238 H -0.06 0.18 -0.12 -0.55 8.47 7.92 1nenA1 MET 238 HA 0.05 0.12 0.55 -0.75 4.52 4.48 1nenA1 MET 238 HB2 -0.10 0.14 0.23 -0.04 2.15 2.38 1nenA1 MET 238 HB3 -0.02 -0.07 0.06 -0.04 2.03 1.95 1nenA1 MET 238 HG2 -0.05 -0.10 0.06 -0.04 2.63 2.51 1nenA1 MET 238 HG3 0.00 0.05 0.05 -0.04 2.56 2.62 1nenA1 MET 238 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.09 1nenA1 TRP 239 H 0.31 0.42 0.22 -0.55 7.97 8.37 1nenA1 TRP 239 HA -0.08 -0.03 0.93 -0.75 4.62 4.69 1nenA1 TRP 239 HB2 0.13 0.19 0.05 -0.04 3.23 3.55 1nenA1 TRP 239 HB3 -0.29 -0.06 -0.14 -0.04 3.23 2.70 1nenA1 TRP 239 HD1 0.03 0.20 -0.49 -0.04 7.22 6.92 1nenA1 TRP 239 HE1 -0.04 0.19 -0.13 -0.04 10.20 10.18 1nenA1 TRP 239 HE3 -0.41 -0.02 -0.21 -0.04 7.59 6.91 1nenA1 TRP 239 HZ2 -0.06 0.06 -0.14 -0.04 7.44 7.27 1nenA1 TRP 239 HZ3 -0.29 -0.14 -0.16 -0.04 7.13 6.49 1nenA1 TRP 239 HH2 -0.13 -0.17 -0.39 -0.04 7.19 6.46 1nenA1 GLN 240 H 0.06 0.56 0.25 -0.55 8.47 8.79 1nenA1 GLN 240 HA 0.19 0.18 0.73 -0.75 4.36 4.71 1nenA1 GLN 240 HB2 0.11 -0.07 0.05 -0.04 2.15 2.20 1nenA1 GLN 240 HB3 0.17 -0.07 0.23 -0.04 2.02 2.30 1nenA1 GLN 240 HG2 0.19 -0.04 -0.46 -0.04 2.40 2.04 1nenA1 GLN 240 HG3 0.10 0.10 -0.09 -0.04 2.39 2.45 1nenA1 GLN 240 HE21 0.01 0.66 0.21 -0.04 6.97 7.81 1nenA1 GLN 240 HE22 0.05 -0.13 0.09 -0.04 7.69 7.66 1nenA1 PHE 241 H 0.39 0.29 0.14 -0.55 8.34 8.61 1nenA1 PHE 241 HA 0.07 0.05 0.68 -0.75 4.62 4.66 1nenA1 PHE 241 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 1nenA1 PHE 241 HB3 -0.01 0.05 -0.35 -0.04 3.06 2.72 1nenA1 PHE 241 HD2 0.02 0.03 -0.20 -0.04 7.28 7.08 1nenA1 PHE 241 HE2 0.07 0.08 -0.05 -0.04 7.38 7.44 1nenA1 PHE 241 HZ 0.23 0.25 -0.00 -0.04 7.32 7.76 1nenA1 HIS 242 H 0.18 0.41 0.15 -0.55 8.41 8.60 1nenA1 HIS 242 HA -0.08 0.04 0.44 -0.75 4.63 4.28 1nenA1 HIS 242 HB2 -0.35 -0.06 0.08 -0.04 3.26 2.90 1nenA1 HIS 242 HB3 -0.12 0.03 0.03 -0.04 3.20 3.11 1nenA1 HIS 242 HD2 -0.56 -0.03 0.02 -0.04 6.97 6.36 1nenA1 HIS 242 HE1 -0.13 0.13 -0.03 -0.04 7.75 7.68 1nenA1 PRO 243 HA -0.07 0.13 0.38 -0.51 4.44 4.37 1nenA1 PRO 243 HB2 -0.26 -0.05 0.02 -0.04 2.28 1.95 1nenA1 PRO 243 HB3 -0.12 0.10 -0.06 -0.04 2.02 1.89 1nenA1 PRO 243 HG2 -0.27 0.04 0.08 -0.04 2.03 1.84 1nenA1 PRO 243 HG3 -0.16 0.18 0.05 -0.04 2.03 2.07 1nenA1 PRO 243 HD2 -1.04 -0.03 0.21 -0.04 3.68 2.77 1nenA1 PRO 243 HD3 -0.29 0.18 0.27 -0.04 3.65 3.76 1nenA1 THR 244 H -0.21 0.01 -0.20 -0.55 8.28 7.33 1nenA1 THR 244 HA 0.03 0.30 0.86 -0.75 4.39 4.82 1nenA1 THR 244 HB 0.04 0.02 0.12 -0.04 4.32 4.46 1nenA1 THR 244 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1nenA1 GLY 245 H 0.08 0.41 -0.36 -0.55 8.43 8.01 1nenA1 GLY 245 HA2 0.03 -0.05 0.42 -0.51 4.01 3.90 1nenA1 GLY 245 HA3 0.05 0.09 0.17 -0.51 4.01 3.80 1nenA1 ILE 246 H -0.04 0.45 0.08 -0.55 8.25 8.19 1nenA1 ILE 246 HA -0.01 0.21 0.57 -0.75 4.18 4.20 1nenA1 ILE 246 HB -0.11 -0.21 0.18 -0.04 1.89 1.71 1nenA1 ILE 246 HG12 -0.03 0.00 -0.14 -0.04 1.49 1.28 1nenA1 ILE 246 HG13 -0.04 0.12 -0.02 -0.04 1.21 1.23 1nenA1 ILE 246 HG23 -0.13 0.03 -0.21 -0.04 0.93 0.57 1nenA1 ILE 246 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.64 1nenA1 ALA 247 H 0.02 0.85 0.35 -0.55 8.40 9.08 1nenA1 ALA 247 HA 0.06 -0.04 0.26 -0.75 4.34 3.86 1nenA1 ALA 247 HB3 0.15 0.02 -0.19 -0.04 1.41 1.34 1nenA1 GLY 248 H 0.05 0.11 0.10 -0.55 8.43 8.13 1nenA1 GLY 248 HA2 0.06 -0.01 0.36 -0.51 4.01 3.91 1nenA1 GLY 248 HA3 0.08 0.19 0.57 -0.51 4.01 4.34 1nenA1 ALA 249 H -0.06 0.34 -0.69 -0.55 8.40 7.45 1nenA1 ALA 249 HA -0.08 0.22 0.86 -0.75 4.34 4.59 1nenA1 ALA 249 HB3 -0.18 -0.01 -0.02 -0.04 1.41 1.16 1nenA1 GLY 250 H -0.07 0.75 0.17 -0.55 8.43 8.73 1nenA1 GLY 250 HA2 -0.03 -0.05 0.10 -0.51 4.01 3.51 1nenA1 GLY 250 HA3 -0.06 0.17 0.53 -0.51 4.01 4.13 1nenA1 VAL 251 H -0.18 0.05 -0.24 -0.55 8.24 7.31 1nenA1 VAL 251 HA -0.18 0.15 0.67 -0.75 4.13 4.02 1nenA1 VAL 251 HB -0.41 -0.02 0.06 -0.04 2.12 1.72 1nenA1 VAL 251 HG13 -0.27 0.01 -0.07 -0.04 0.97 0.60 1nenA1 VAL 251 HG23 -0.80 0.04 -0.07 -0.04 0.95 0.08 1nenA1 LEU 252 H -0.08 0.16 0.19 -0.55 8.37 8.10 1nenA1 LEU 252 HA -0.06 0.08 0.42 -0.75 4.35 4.03 1nenA1 LEU 252 HB2 -0.05 0.04 0.11 -0.04 1.64 1.70 1nenA1 LEU 252 HB3 -0.05 0.03 0.06 -0.04 1.64 1.63 1nenA1 LEU 252 HG -0.16 0.02 -0.24 -0.04 1.64 1.22 1nenA1 LEU 252 HD13 -0.70 0.01 -0.07 -0.04 0.93 0.14 1nenA1 LEU 252 HD23 -0.14 -0.03 -0.07 -0.04 0.89 0.61 1nenA1 VAL 253 H -0.03 0.25 0.07 -0.55 8.24 7.98 1nenA1 VAL 253 HA -0.00 0.09 0.83 -0.75 4.13 4.30 1nenA1 VAL 253 HB 0.03 0.30 0.15 -0.04 2.12 2.55 1nenA1 VAL 253 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1nenA1 VAL 253 HG23 0.00 0.01 -0.17 -0.04 0.95 0.76 1nenA1 THR 254 H 0.02 0.16 0.11 -0.55 8.28 8.03 1nenA1 THR 254 HA 0.07 -0.02 0.39 -0.75 4.39 4.07 1nenA1 THR 254 HB 0.06 0.09 0.22 -0.04 4.32 4.65 1nenA1 THR 254 HG23 0.04 0.00 -0.02 -0.04 1.22 1.21 1nenA1 GLU 255 H 0.07 0.08 0.25 -0.55 8.60 8.46 1nenA1 GLU 255 HA -0.14 0.21 0.54 -0.75 4.29 4.15 1nenA1 GLU 255 HB2 -0.21 0.05 0.18 -0.04 2.09 2.07 1nenA1 GLU 255 HB3 -0.86 -0.08 0.14 -0.04 1.99 1.15 1nenA1 GLU 255 HG2 -0.75 -0.03 0.00 -0.04 2.34 1.52 1nenA1 GLU 255 HG3 -0.37 0.16 0.12 -0.04 2.34 2.20 1nenA1 GLY 256 H 0.09 -0.05 -0.20 -0.55 8.43 7.73 1nenA1 GLY 256 HA2 0.10 0.23 0.36 -0.51 4.01 4.19 1nenA1 GLY 256 HA3 0.15 0.12 0.21 -0.51 4.01 3.98 1nenA1 CYS 257 H -0.00 0.31 -0.64 -0.55 8.50 7.62 1nenA1 CYS 257 HA -0.01 0.07 0.28 -0.75 4.58 4.17 1nenA1 CYS 257 HB2 -0.01 0.03 0.05 -0.04 2.97 3.00 1nenA1 CYS 257 HB3 0.00 0.04 -0.10 -0.04 2.97 2.87 1nenA1 ARG 258 H -0.04 0.23 -0.12 -0.55 8.46 7.97 1nenA1 ARG 258 HA 0.02 0.10 0.50 -0.75 4.34 4.21 1nenA1 ARG 258 HB2 -0.10 0.11 0.07 -0.04 1.90 1.93 1nenA1 ARG 258 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.68 1nenA1 ARG 258 HG2 -0.02 0.08 -0.08 -0.04 1.67 1.62 1nenA1 ARG 258 HG3 -0.04 -0.09 -0.00 -0.04 1.67 1.50 1nenA1 ARG 258 HD2 -0.13 0.10 0.03 -0.04 3.22 3.18 1nenA1 ARG 258 HD3 -0.08 0.01 0.02 -0.04 3.22 3.13 1nenA1 GLY 259 H -0.05 0.20 -0.47 -0.55 8.43 7.57 1nenA1 GLY 259 HA2 0.02 -0.03 0.15 -0.51 4.01 3.64 1nenA1 GLY 259 HA3 0.04 0.22 0.23 -0.51 4.01 3.99 1nenA1 GLU 260 H 0.00 0.57 -0.17 -0.55 8.60 8.46 1nenA1 GLU 260 HA -0.02 0.03 0.59 -0.75 4.29 4.13 1nenA1 GLU 260 HB2 -0.04 0.05 -0.03 -0.04 2.09 2.03 1nenA1 GLU 260 HB3 -0.05 -0.09 0.07 -0.04 1.99 1.88 1nenA1 GLU 260 HG2 0.01 0.32 -0.06 -0.04 2.34 2.57 1nenA1 GLU 260 HG3 -0.01 -0.11 -0.16 -0.04 2.34 2.03 1nenA1 GLY 261 H 0.01 0.18 -0.68 -0.55 8.43 7.40 1nenA1 GLY 261 HA2 0.07 0.04 0.22 -0.51 4.01 3.83 1nenA1 GLY 261 HA3 0.04 0.09 0.82 -0.51 4.01 4.45 1nenA1 GLY 262 H 0.03 0.02 0.34 -0.55 8.43 8.28 1nenA1 GLY 262 HA2 0.08 0.17 0.62 -0.51 4.01 4.37 1nenA1 GLY 262 HA3 0.04 -0.13 -0.10 -0.51 4.01 3.31 1nenA1 TYR 263 H 0.16 0.72 0.29 -0.55 8.29 8.91 1nenA1 TYR 263 HA -0.04 0.11 0.80 -0.75 4.56 4.68 1nenA1 TYR 263 HB2 -0.02 -0.05 0.14 -0.04 3.06 3.10 1nenA1 TYR 263 HB3 -0.06 -0.04 -0.07 -0.04 2.98 2.78 1nenA1 TYR 263 HD2 -0.10 0.01 -0.23 -0.04 7.15 6.79 1nenA1 TYR 263 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.61 1nenA1 LEU 264 H -0.06 0.15 0.12 -0.55 8.37 8.03 1nenA1 LEU 264 HA 0.05 0.25 0.89 -0.75 4.35 4.78 1nenA1 LEU 264 HB2 -0.06 0.02 -0.02 -0.04 1.64 1.55 1nenA1 LEU 264 HB3 -0.30 -0.13 0.22 -0.04 1.64 1.39 1nenA1 LEU 264 HG 0.22 -0.00 -0.10 -0.04 1.64 1.72 1nenA1 LEU 264 HD13 0.10 0.04 -0.08 -0.04 0.93 0.95 1nenA1 LEU 264 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1nenA1 LEU 265 H 0.10 0.69 0.22 -0.55 8.37 8.83 1nenA1 LEU 265 HA -0.03 0.10 1.15 -0.75 4.35 4.83 1nenA1 LEU 265 HB2 0.10 -0.00 0.00 -0.04 1.64 1.70 1nenA1 LEU 265 HB3 0.05 0.11 0.03 -0.04 1.64 1.79 1nenA1 LEU 265 HG 0.11 -0.06 -0.19 -0.04 1.64 1.46 1nenA1 LEU 265 HD13 0.07 0.04 -0.09 -0.04 0.93 0.92 1nenA1 LEU 265 HD23 -0.21 -0.00 -0.45 -0.04 0.89 0.19 1nenA1 ASN 266 H 0.18 0.45 0.26 -0.55 8.53 8.87 1nenA1 ASN 266 HA 0.10 0.20 0.95 -0.75 4.76 5.26 1nenA1 ASN 266 HB2 -0.03 0.09 0.21 -0.04 2.88 3.12 1nenA1 ASN 266 HB3 0.20 0.04 0.09 -0.04 2.79 3.07 1nenA1 ASN 266 HD21 0.19 -0.06 -0.08 -0.04 7.03 7.04 1nenA1 ASN 266 HD22 0.30 0.04 -0.01 -0.04 7.74 8.03 1nenA1 LYS 267 H -0.09 0.28 0.23 -0.55 8.42 8.28 1nenA1 LYS 267 HA 0.02 0.09 0.39 -0.75 4.32 4.06 1nenA1 LYS 267 HB2 -0.03 0.04 0.06 -0.04 1.87 1.89 1nenA1 LYS 267 HB3 -0.08 -0.01 0.12 -0.04 1.79 1.77 1nenA1 LYS 267 HG2 -0.32 0.16 0.09 -0.04 1.46 1.34 1nenA1 LYS 267 HG3 -0.66 -0.04 -0.02 -0.04 1.46 0.70 1nenA1 LYS 267 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.51 1nenA1 LYS 267 HD3 -0.12 0.01 -0.20 -0.04 1.68 1.34 1nenA1 LYS 267 HE2 -0.24 -0.01 -0.06 -0.04 2.99 2.64 1nenA1 LYS 267 HE3 -0.24 -0.05 -0.01 -0.04 2.99 2.65 1nenA1 HIS 268 H -0.17 0.10 -0.18 -0.55 8.41 7.61 1nenA1 HIS 268 HA 0.03 0.16 0.47 -0.75 4.63 4.53 1nenA1 HIS 268 HB2 0.04 -0.07 0.08 -0.04 3.26 3.27 1nenA1 HIS 268 HB3 0.02 0.03 0.19 -0.04 3.20 3.40 1nenA1 HIS 268 HD2 0.02 -0.01 0.04 -0.04 6.97 6.98 1nenA1 HIS 268 HE1 0.00 0.04 -0.02 -0.04 7.75 7.73 1nenA1 GLY 269 H 0.09 0.40 -0.89 -0.55 8.43 7.47 1nenA1 GLY 269 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 1nenA1 GLY 269 HA3 0.06 0.06 0.36 -0.51 4.01 3.99 1nenA1 GLU 270 H 0.11 -0.00 -0.58 -0.55 8.60 7.58 1nenA1 GLU 270 HA 0.01 0.17 0.57 -0.75 4.29 4.28 1nenA1 GLU 270 HB2 0.07 0.12 -0.00 -0.04 2.09 2.23 1nenA1 GLU 270 HB3 0.12 -0.06 -0.03 -0.04 1.99 1.98 1nenA1 GLU 270 HG2 0.03 -0.11 -0.28 -0.04 2.34 1.94 1nenA1 GLU 270 HG3 0.03 0.06 -0.04 -0.04 2.34 2.35 1nenA1 ARG 271 H -0.07 0.23 0.08 -0.55 8.46 8.15 1nenA1 ARG 271 HA -0.24 0.24 0.84 -0.75 4.34 4.42 1nenA1 ARG 271 HB2 -0.19 -0.02 0.26 -0.04 1.90 1.91 1nenA1 ARG 271 HB3 -0.30 -0.02 0.14 -0.04 1.80 1.58 1nenA1 ARG 271 HG2 -0.32 0.06 -0.10 -0.04 1.67 1.28 1nenA1 ARG 271 HG3 -0.24 0.05 0.04 -0.04 1.67 1.48 1nenA1 ARG 271 HD2 -0.40 -0.01 0.03 -0.04 3.22 2.80 1nenA1 ARG 271 HD3 -0.77 -0.04 0.00 -0.04 3.22 2.37 1nenA1 PHE 272 H -0.08 0.34 -0.04 -0.55 8.34 8.01 1nenA1 PHE 272 HA 0.10 0.07 0.33 -0.75 4.62 4.36 1nenA1 PHE 272 HB2 0.24 0.06 0.02 -0.04 3.15 3.43 1nenA1 PHE 272 HB3 0.09 0.02 0.03 -0.04 3.06 3.16 1nenA1 PHE 272 HD2 -0.01 -0.05 -0.26 -0.04 7.28 6.92 1nenA1 PHE 272 HE2 -0.06 0.09 -0.28 -0.04 7.38 7.09 1nenA1 PHE 272 HZ -0.03 0.03 -0.11 -0.04 7.32 7.16 1nenA1 MET 273 H -0.76 0.19 -0.38 -0.55 8.47 6.97 1nenA1 MET 273 HA 0.08 0.13 0.43 -0.75 4.52 4.40 1nenA1 MET 273 HB2 -0.48 0.08 0.04 -0.04 2.15 1.75 1nenA1 MET 273 HB3 -0.23 -0.04 -0.13 -0.04 2.03 1.59 1nenA1 MET 273 HG2 -0.09 0.05 -0.08 -0.04 2.63 2.46 1nenA1 MET 273 HG3 -0.04 0.06 -0.38 -0.04 2.56 2.16 1nenA1 MET 273 HE3 0.15 0.02 -0.03 -0.04 2.10 2.21 1nenA1 GLU 274 H -0.11 0.44 -0.27 -0.55 8.60 8.12 1nenA1 GLU 274 HA -0.02 0.06 0.39 -0.75 4.29 3.97 1nenA1 GLU 274 HB2 -0.10 -0.09 0.10 -0.04 2.09 1.96 1nenA1 GLU 274 HB3 -0.05 0.09 0.09 -0.04 1.99 2.08 1nenA1 GLU 274 HG2 -0.02 0.06 -0.09 -0.04 2.34 2.26 1nenA1 GLU 274 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.24 1nenA1 ARG 275 H 0.06 0.14 -0.24 -0.55 8.46 7.86 1nenA1 ARG 275 HA 0.02 0.10 0.39 -0.75 4.34 4.10 1nenA1 ARG 275 HB2 0.05 -0.06 0.04 -0.04 1.90 1.88 1nenA1 ARG 275 HB3 0.11 0.09 0.06 -0.04 1.80 2.02 1nenA1 ARG 275 HG2 -0.06 0.05 -0.04 -0.04 1.67 1.58 1nenA1 ARG 275 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1nenA1 ARG 275 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1nenA1 ARG 275 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.14 1nenA1 TYR 276 H 0.28 0.25 -0.23 -0.55 8.29 8.04 1nenA1 TYR 276 HA 0.07 0.10 0.57 -0.75 4.56 4.55 1nenA1 TYR 276 HB2 0.12 -0.02 0.12 -0.04 3.06 3.24 1nenA1 TYR 276 HB3 0.09 -0.02 -0.11 -0.04 2.98 2.90 1nenA1 TYR 276 HD2 0.17 0.12 -0.02 -0.04 7.15 7.39 1nenA1 TYR 276 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.84 1nenA1 ALA 277 H 0.16 0.38 -0.25 -0.55 8.40 8.14 1nenA1 ALA 277 HA 0.11 0.11 0.79 -0.75 4.34 4.59 1nenA1 ALA 277 HB3 0.11 0.09 0.13 -0.04 1.41 1.71 1nenA1 PRO 278 HA 0.02 0.36 0.40 -0.51 4.44 4.72 1nenA1 PRO 278 HB2 0.02 -0.08 -0.04 -0.04 2.28 2.15 1nenA1 PRO 278 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1nenA1 PRO 278 HG2 0.02 -0.01 -0.01 -0.04 2.03 1.99 1nenA1 PRO 278 HG3 0.02 0.12 0.01 -0.04 2.03 2.14 1nenA1 PRO 278 HD2 0.06 0.04 -0.08 -0.04 3.68 3.66 1nenA1 PRO 278 HD3 0.06 0.12 -1.39 -0.04 3.65 2.40 1nenA1 ASN 279 H 0.04 -0.06 -0.26 -0.55 8.53 7.70 1nenA1 ASN 279 HA 0.02 0.26 1.10 -0.75 4.76 5.38 1nenA1 ASN 279 HB2 0.01 0.00 0.06 -0.04 2.88 2.92 1nenA1 ASN 279 HB3 0.01 0.02 -0.11 -0.04 2.79 2.67 1nenA1 ASN 279 HD21 0.02 -0.00 -0.07 -0.04 7.03 6.93 1nenA1 ASN 279 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1nenA1 ALA 280 H 0.06 0.12 0.19 -0.55 8.40 8.23 1nenA1 ALA 280 HA 0.06 0.14 0.67 -0.75 4.34 4.45 1nenA1 ALA 280 HB3 0.13 0.11 0.05 -0.04 1.41 1.66 1nenA1 LYS 281 H 0.03 0.47 0.04 -0.55 8.42 8.42 1nenA1 LYS 281 HA -0.01 0.10 0.11 -0.75 4.32 3.76 1nenA1 LYS 281 HB2 0.01 0.18 -0.09 -0.04 1.87 1.93 1nenA1 LYS 281 HB3 -0.03 -0.17 0.10 -0.04 1.79 1.65 1nenA1 LYS 281 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 1nenA1 LYS 281 HG3 0.01 0.08 -0.60 -0.04 1.46 0.91 1nenA1 LYS 281 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.53 1nenA1 LYS 281 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 1nenA1 LYS 281 HE2 0.01 0.06 -0.06 -0.04 2.99 2.96 1nenA1 LYS 281 HE3 0.02 0.06 -0.11 -0.04 2.99 2.91 1nenA1 ASP 282 H -0.04 0.16 0.10 -0.55 8.40 8.07 1nenA1 ASP 282 HA -0.08 0.04 0.33 -0.75 4.63 4.17 1nenA1 ASP 282 HB2 -0.02 0.09 0.04 -0.04 2.71 2.77 1nenA1 ASP 282 HB3 -0.06 -0.02 0.12 -0.04 2.70 2.71 1nenA1 LEU 283 H -0.01 0.29 -0.59 -0.55 8.37 7.52 1nenA1 LEU 283 HA -0.06 -0.03 0.37 -0.75 4.35 3.88 1nenA1 LEU 283 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.60 1nenA1 LEU 283 HB3 0.04 0.19 -0.03 -0.04 1.64 1.80 1nenA1 LEU 283 HG 0.04 -0.31 0.13 -0.04 1.64 1.46 1nenA1 LEU 283 HD13 0.02 0.13 -0.20 -0.04 0.93 0.84 1nenA1 LEU 283 HD23 0.08 0.17 0.03 -0.04 0.89 1.12 1nenA1 ALA 284 H -0.03 0.43 -0.47 -0.55 8.40 7.79 1nenA1 ALA 284 HA -0.02 -0.04 0.30 -0.75 4.34 3.83 1nenA1 ALA 284 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1nenA1 GLY 285 H -1.18 0.05 0.10 -0.55 8.43 6.85 1nenA1 GLY 285 HA2 -0.59 0.07 0.26 -0.51 4.01 3.25 1nenA1 GLY 285 HA3 -0.80 0.02 0.31 -0.51 4.01 3.03 1nenA1 ARG 286 H -0.18 0.14 0.10 -0.55 8.46 7.98 1nenA1 ARG 286 HA -0.15 0.10 0.44 -0.75 4.34 3.97 1nenA1 ARG 286 HB2 -0.05 0.00 0.15 -0.04 1.90 1.96 1nenA1 ARG 286 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 1nenA1 ARG 286 HG2 -0.08 -0.02 0.09 -0.04 1.67 1.62 1nenA1 ARG 286 HG3 0.01 0.14 0.07 -0.04 1.67 1.84 1nenA1 ARG 286 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.09 1nenA1 ARG 286 HD3 -0.17 0.09 0.08 -0.04 3.22 3.17 1nenA1 ASP 287 H -0.04 0.09 0.00 -0.55 8.40 7.91 1nenA1 ASP 287 HA -0.01 0.07 0.36 -0.75 4.63 4.29 1nenA1 ASP 287 HB2 0.01 0.55 -0.13 -0.04 2.71 3.10 1nenA1 ASP 287 HB3 0.03 -0.10 -0.17 -0.04 2.70 2.42 1nenA1 VAL 288 H -0.05 -0.01 -0.42 -0.55 8.24 7.21 1nenA1 VAL 288 HA -0.00 0.11 0.35 -0.75 4.13 3.83 1nenA1 VAL 288 HB -0.05 0.01 -0.06 -0.04 2.12 1.98 1nenA1 VAL 288 HG13 0.08 0.01 -0.21 -0.04 0.97 0.80 1nenA1 VAL 288 HG23 0.12 -0.00 -0.01 -0.04 0.95 1.01 1nenA1 VAL 289 H -0.10 0.55 -0.15 -0.55 8.24 8.00 1nenA1 VAL 289 HA -0.06 -0.04 0.30 -0.75 4.13 3.58 1nenA1 VAL 289 HB -0.12 0.04 0.05 -0.04 2.12 2.05 1nenA1 VAL 289 HG13 -0.04 -0.03 0.02 -0.04 0.97 0.87 1nenA1 VAL 289 HG23 -0.11 0.14 -0.08 -0.04 0.95 0.86 1nenA1 ALA 290 H -0.09 0.38 -0.49 -0.55 8.40 7.65 1nenA1 ALA 290 HA -0.07 0.02 0.49 -0.75 4.34 4.03 1nenA1 ALA 290 HB3 -0.08 0.07 0.10 -0.04 1.41 1.46 1nenA1 ARG 291 H -0.15 0.43 0.07 -0.55 8.46 8.25 1nenA1 ARG 291 HA -0.18 -0.01 0.30 -0.75 4.34 3.70 1nenA1 ARG 291 HB2 -0.02 0.06 0.01 -0.04 1.90 1.92 1nenA1 ARG 291 HB3 0.14 -0.04 0.03 -0.04 1.80 1.89 1nenA1 ARG 291 HG2 -0.65 0.01 0.01 -0.04 1.67 0.99 1nenA1 ARG 291 HG3 -0.23 0.11 0.18 -0.04 1.67 1.69 1nenA1 ARG 291 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1nenA1 ARG 291 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.13 1nenA1 SER 292 H -0.20 0.33 -0.57 -0.55 8.46 7.47 1nenA1 SER 292 HA -0.91 0.03 0.35 -0.75 4.49 3.21 1nenA1 SER 292 HB2 -0.07 0.12 0.08 -0.04 3.95 4.03 1nenA1 SER 292 HB3 -0.55 -0.09 -0.07 -0.04 3.93 3.18 1nenA1 ILE 293 H -0.16 0.43 -0.00 -0.55 8.25 7.97 1nenA1 ILE 293 HA -0.67 -0.03 0.42 -0.75 4.18 3.14 1nenA1 ILE 293 HB -0.12 0.02 -0.02 -0.04 1.89 1.73 1nenA1 ILE 293 HG12 -0.08 0.27 0.34 -0.04 1.49 1.99 1nenA1 ILE 293 HG13 -0.06 -0.00 0.08 -0.04 1.21 1.19 1nenA1 ILE 293 HG23 0.11 -0.00 0.01 -0.04 0.93 1.01 1nenA1 ILE 293 HD13 0.03 -0.04 0.07 -0.04 0.88 0.89 1nenA1 MET 294 H -0.11 0.63 -0.05 -0.55 8.47 8.40 1nenA1 MET 294 HA -0.03 0.07 0.36 -0.75 4.52 4.16 1nenA1 MET 294 HB2 -0.08 0.10 0.02 -0.04 2.15 2.15 1nenA1 MET 294 HB3 0.03 0.02 -0.02 -0.04 2.03 2.02 1nenA1 MET 294 HG2 -0.07 -0.05 0.01 -0.04 2.63 2.47 1nenA1 MET 294 HG3 0.07 -0.03 0.02 -0.04 2.56 2.58 1nenA1 MET 294 HE3 -0.06 0.00 0.05 -0.04 2.10 2.05 1nenA1 ILE 295 H -0.02 0.53 -0.49 -0.55 8.25 7.71 1nenA1 ILE 295 HA 0.11 0.01 0.50 -0.75 4.18 4.04 1nenA1 ILE 295 HB 0.07 0.26 0.23 -0.04 1.89 2.41 1nenA1 ILE 295 HG12 0.17 -0.10 0.04 -0.04 1.49 1.56 1nenA1 ILE 295 HG13 0.34 0.17 0.08 -0.04 1.21 1.76 1nenA1 ILE 295 HG23 0.13 -0.04 -0.15 -0.04 0.93 0.83 1nenA1 ILE 295 HD13 0.31 -0.03 -0.06 -0.04 0.88 1.05 1nenA1 GLU 296 H -0.15 0.44 -0.08 -0.55 8.60 8.26 1nenA1 GLU 296 HA -0.06 -0.02 0.31 -0.75 4.29 3.77 1nenA1 GLU 296 HB2 -0.27 0.17 0.05 -0.04 2.09 2.00 1nenA1 GLU 296 HB3 -0.18 -0.02 0.00 -0.04 1.99 1.75 1nenA1 GLU 296 HG2 -0.40 0.39 0.16 -0.04 2.34 2.44 1nenA1 GLU 296 HG3 -0.74 -0.12 0.00 -0.04 2.34 1.45 1nenA1 ILE 297 H -0.06 0.33 -0.82 -0.55 8.25 7.15 1nenA1 ILE 297 HA -0.06 -0.02 0.62 -0.75 4.18 3.97 1nenA1 ILE 297 HB -0.02 0.25 0.09 -0.04 1.89 2.17 1nenA1 ILE 297 HG12 -0.06 -0.06 -0.12 -0.04 1.49 1.21 1nenA1 ILE 297 HG13 -0.08 0.12 -0.10 -0.04 1.21 1.10 1nenA1 ILE 297 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1nenA1 ILE 297 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.75 1nenA1 ARG 298 H -0.00 0.37 -0.01 -0.55 8.46 8.27 1nenA1 ARG 298 HA -0.01 0.06 0.51 -0.75 4.34 4.15 1nenA1 ARG 298 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 1nenA1 ARG 298 HB3 -0.03 -0.06 0.10 -0.04 1.80 1.77 1nenA1 ARG 298 HG2 0.06 -0.02 0.09 -0.04 1.67 1.76 1nenA1 ARG 298 HG3 0.06 0.14 0.36 -0.04 1.67 2.20 1nenA1 ARG 298 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1nenA1 ARG 298 HD3 0.15 -0.02 -0.05 -0.04 3.22 3.26 1nenA1 GLU 299 H -0.02 0.34 -0.15 -0.55 8.60 8.23 1nenA1 GLU 299 HA -0.02 0.15 0.59 -0.75 4.29 4.25 1nenA1 GLU 299 HB2 -0.01 -0.03 0.00 -0.04 2.09 2.02 1nenA1 GLU 299 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 1nenA1 GLU 299 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.24 1nenA1 GLU 299 HG3 -0.00 0.20 0.04 -0.04 2.34 2.54 1nenA1 GLY 300 H -0.02 0.31 -0.82 -0.55 8.43 7.35 1nenA1 GLY 300 HA2 -0.03 0.09 0.29 -0.51 4.01 3.85 1nenA1 GLY 300 HA3 -0.01 0.04 0.39 -0.51 4.01 3.91 1nenA1 ARG 301 H -0.04 0.26 -0.29 -0.55 8.46 7.83 1nenA1 ARG 301 HA -0.08 0.17 0.87 -0.75 4.34 4.55 1nenA1 ARG 301 HB2 -0.04 0.01 0.06 -0.04 1.90 1.89 1nenA1 ARG 301 HB3 -0.13 -0.17 0.21 -0.04 1.80 1.67 1nenA1 ARG 301 HG2 0.02 0.23 -0.22 -0.04 1.67 1.66 1nenA1 ARG 301 HG3 0.08 -0.08 -0.01 -0.04 1.67 1.62 1nenA1 ARG 301 HD2 0.21 -0.13 0.04 -0.04 3.22 3.30 1nenA1 ARG 301 HD3 0.03 0.21 0.00 -0.04 3.22 3.42 1nenA1 GLY 302 H -0.08 0.10 -0.16 -0.55 8.43 7.74 1nenA1 GLY 302 HA2 -0.14 -0.00 0.81 -0.51 4.01 4.17 1nenA1 GLY 302 HA3 -0.11 0.06 0.15 -0.51 4.01 3.60 1nenA1 CYS 303 H -0.17 0.07 0.24 -0.55 8.50 8.08 1nenA1 CYS 303 HA -0.15 -0.03 0.37 -0.75 4.58 4.01 1nenA1 CYS 303 HB2 -0.74 0.05 -0.13 -0.04 2.97 2.11 1nenA1 CYS 303 HB3 -0.14 0.02 0.01 -0.04 2.97 2.82 1nenA1 ASP 304 H -0.10 0.11 0.18 -0.55 8.40 8.04 1nenA1 ASP 304 HA -0.08 0.23 0.71 -0.75 4.63 4.73 1nenA1 ASP 304 HB2 -0.06 0.14 -0.13 -0.04 2.71 2.62 1nenA1 ASP 304 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 1nenA1 GLY 305 H 0.04 0.29 0.10 -0.55 8.43 8.32 1nenA1 GLY 305 HA2 -0.05 0.06 0.27 -0.51 4.01 3.77 1nenA1 GLY 305 HA3 -0.03 0.14 0.54 -0.51 4.01 4.15 1nenA1 PRO 306 HA -0.21 0.05 0.40 -0.51 4.44 4.17 1nenA1 PRO 306 HB2 -1.60 0.05 0.08 -0.04 2.28 0.77 1nenA1 PRO 306 HB3 -0.68 0.05 0.07 -0.04 2.02 1.41 1nenA1 PRO 306 HG2 -0.48 0.06 0.09 -0.04 2.03 1.66 1nenA1 PRO 306 HG3 -0.29 0.02 0.09 -0.04 2.03 1.80 1nenA1 PRO 306 HD2 -0.40 0.14 0.20 -0.04 3.68 3.58 1nenA1 PRO 306 HD3 -0.20 0.09 0.18 -0.04 3.65 3.68 1nenA1 TRP 307 H -0.47 0.04 -0.27 -0.55 7.97 6.71 1nenA1 TRP 307 HA 0.01 0.10 0.40 -0.75 4.62 4.38 1nenA1 TRP 307 HB2 -0.01 -0.04 -0.04 -0.04 3.23 3.10 1nenA1 TRP 307 HB3 0.00 0.18 -0.05 -0.04 3.23 3.32 1nenA1 TRP 307 HD1 -0.13 -0.07 0.01 -0.04 7.22 6.99 1nenA1 TRP 307 HE1 -0.00 0.18 0.04 -0.04 10.20 10.38 1nenA1 TRP 307 HE3 -0.02 0.07 -0.21 -0.04 7.59 7.39 1nenA1 TRP 307 HZ2 -0.10 0.02 -0.11 -0.04 7.44 7.21 1nenA1 TRP 307 HZ3 -0.10 -0.03 -0.07 -0.04 7.13 6.89 1nenA1 TRP 307 HH2 -0.44 -0.05 -0.05 -0.04 7.19 6.61 1nenA1 GLY 308 H 0.22 -0.05 -0.29 -0.55 8.43 7.76 1nenA1 GLY 308 HA2 0.11 0.03 0.27 -0.51 4.01 3.91 1nenA1 GLY 308 HA3 0.15 0.22 0.81 -0.51 4.01 4.69 1nenA1 PRO 309 HA -0.09 0.39 0.47 -0.51 4.44 4.70 1nenA1 PRO 309 HB2 0.01 -0.02 0.18 -0.04 2.28 2.40 1nenA1 PRO 309 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1nenA1 PRO 309 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1nenA1 PRO 309 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1nenA1 PRO 309 HD2 0.05 0.11 0.17 -0.04 3.68 3.98 1nenA1 PRO 309 HD3 0.04 0.06 0.19 -0.04 3.65 3.90 1nenA1 HIS 310 H -0.44 0.44 0.30 -0.55 8.41 8.17 1nenA1 HIS 310 HA 0.05 0.21 0.81 -0.75 4.63 4.94 1nenA1 HIS 310 HB2 0.09 -0.07 0.04 -0.04 3.26 3.28 1nenA1 HIS 310 HB3 0.11 0.04 -0.20 -0.04 3.20 3.12 1nenA1 HIS 310 HD2 0.09 -0.07 -0.64 -0.04 6.97 6.30 1nenA1 HIS 310 HE1 0.04 0.01 -0.48 -0.04 7.75 7.28 1nenA1 ALA 311 H 0.23 0.58 0.33 -0.55 8.40 9.00 1nenA1 ALA 311 HA 0.08 0.03 0.84 -0.75 4.34 4.53 1nenA1 ALA 311 HB3 0.13 0.02 0.03 -0.04 1.41 1.55 1nenA1 LYS 312 H 0.18 0.34 0.15 -0.55 8.42 8.54 1nenA1 LYS 312 HA 0.18 0.17 0.57 -0.75 4.32 4.49 1nenA1 LYS 312 HB2 0.14 -0.03 0.04 -0.04 1.87 1.98 1nenA1 LYS 312 HB3 0.13 -0.05 -0.10 -0.04 1.79 1.73 1nenA1 LYS 312 HG2 0.25 -0.01 -0.21 -0.04 1.46 1.44 1nenA1 LYS 312 HG3 0.14 0.01 -0.12 -0.04 1.46 1.44 1nenA1 LYS 312 HD2 0.12 -0.03 -0.12 -0.04 1.69 1.62 1nenA1 LYS 312 HD3 0.15 0.05 -0.27 -0.04 1.68 1.57 1nenA1 LYS 312 HE2 0.34 0.02 -0.16 -0.04 2.99 3.15 1nenA1 LYS 312 HE3 0.15 -0.02 -0.08 -0.04 2.99 2.99 1nenA1 LEU 313 H 0.10 0.41 0.22 -0.55 8.37 8.56 1nenA1 LEU 313 HA 0.09 0.33 0.94 -0.75 4.35 4.96 1nenA1 LEU 313 HB2 0.07 0.13 0.16 -0.04 1.64 1.96 1nenA1 LEU 313 HB3 0.06 -0.14 0.30 -0.04 1.64 1.81 1nenA1 LEU 313 HG 0.05 0.03 -0.04 -0.04 1.64 1.63 1nenA1 LEU 313 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1nenA1 LEU 313 HD23 0.05 0.02 -0.25 -0.04 0.89 0.66 1nenA1 LYS 314 H 0.13 0.36 0.01 -0.55 8.42 8.37 1nenA1 LYS 314 HA 0.09 -0.02 0.51 -0.75 4.32 4.15 1nenA1 LYS 314 HB2 0.14 0.04 0.01 -0.04 1.87 2.02 1nenA1 LYS 314 HB3 0.18 -0.04 0.11 -0.04 1.79 1.99 1nenA1 LYS 314 HG2 0.12 -0.12 -0.06 -0.04 1.46 1.36 1nenA1 LYS 314 HG3 0.10 0.07 -0.03 -0.04 1.46 1.56 1nenA1 LYS 314 HD2 0.14 0.04 -0.06 -0.04 1.69 1.77 1nenA1 LYS 314 HD3 -0.32 -0.02 -0.17 -0.04 1.68 1.12 1nenA1 LYS 314 HE2 0.10 -0.16 -0.12 -0.04 2.99 2.78 1nenA1 LYS 314 HE3 0.04 0.07 -0.06 -0.04 2.99 3.00 1nenA1 LEU 315 H 0.07 -0.02 0.19 -0.55 8.37 8.06 1nenA1 LEU 315 HA -0.05 0.18 0.75 -0.75 4.35 4.47 1nenA1 LEU 315 HB2 -0.02 0.08 -0.08 -0.04 1.64 1.58 1nenA1 LEU 315 HB3 -0.08 -0.03 -0.08 -0.04 1.64 1.41 1nenA1 LEU 315 HG 0.03 0.15 -0.53 -0.04 1.64 1.25 1nenA1 LEU 315 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 1nenA1 LEU 315 HD23 0.01 0.06 -0.14 -0.04 0.89 0.77 1nenA1 ASP 316 H 0.04 -0.08 0.05 -0.55 8.40 7.86 1nenA1 ASP 316 HA -0.02 0.09 0.26 -0.75 4.63 4.20 1nenA1 ASP 316 HB2 0.03 0.19 -0.13 -0.04 2.71 2.75 1nenA1 ASP 316 HB3 0.03 0.03 -0.42 -0.04 2.70 2.30 1nenA1 HIS 317 H 0.23 -0.09 -0.57 -0.55 8.41 7.43 1nenA1 HIS 317 HA -0.04 0.03 0.33 -0.75 4.63 4.20 1nenA1 HIS 317 HB2 -0.09 -0.02 -0.00 -0.04 3.26 3.12 1nenA1 HIS 317 HB3 -0.10 -0.05 -0.00 -0.04 3.20 3.01 1nenA1 HIS 317 HD2 -0.19 -0.05 -0.12 -0.04 6.97 6.57 1nenA1 HIS 317 HE1 -0.42 0.00 0.06 -0.04 7.75 7.35 1nenA1 LEU 318 H -0.71 0.50 -0.15 -0.55 8.37 7.47 1nenA1 LEU 318 HA -0.21 -0.02 0.43 -0.75 4.35 3.79 1nenA1 LEU 318 HB2 -0.25 0.05 -0.09 -0.04 1.64 1.32 1nenA1 LEU 318 HB3 -0.17 -0.15 0.01 -0.04 1.64 1.29 1nenA1 LEU 318 HG -0.87 0.02 -0.01 -0.04 1.64 0.74 1nenA1 LEU 318 HD13 -0.17 -0.04 -0.23 -0.04 0.93 0.45 1nenA1 LEU 318 HD23 -0.18 0.01 0.03 -0.04 0.89 0.71 1nenA1 GLY 319 H -0.07 0.04 0.17 -0.55 8.43 8.02 1nenA1 GLY 319 HA2 -0.03 0.20 0.46 -0.51 4.01 4.12 1nenA1 GLY 319 HA3 -0.03 -0.09 0.42 -0.51 4.01 3.79 1nenA1 LYS 320 H -0.02 0.25 0.22 -0.55 8.42 8.31 1nenA1 LYS 320 HA -0.03 0.12 0.39 -0.75 4.32 4.04 1nenA1 LYS 320 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 1nenA1 LYS 320 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 1nenA1 LYS 320 HG2 -0.01 -0.03 -0.37 -0.04 1.46 1.00 1nenA1 LYS 320 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 1nenA1 LYS 320 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 1nenA1 LYS 320 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1nenA1 LYS 320 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1nenA1 LYS 320 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1nenA1 GLU 321 H -0.02 0.04 -0.33 -0.55 8.60 7.74 1nenA1 GLU 321 HA -0.01 0.14 0.48 -0.75 4.29 4.14 1nenA1 GLU 321 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 1nenA1 GLU 321 HB3 -0.01 -0.07 0.10 -0.04 1.99 1.96 1nenA1 GLU 321 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.07 1nenA1 GLU 321 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1nenA1 VAL 322 H -0.03 0.07 -0.09 -0.55 8.24 7.64 1nenA1 VAL 322 HA -0.03 0.04 0.35 -0.75 4.13 3.73 1nenA1 VAL 322 HB -0.06 0.10 0.12 -0.04 2.12 2.24 1nenA1 VAL 322 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 1nenA1 VAL 322 HG23 -0.04 -0.00 0.09 -0.04 0.95 0.96 1nenA1 LEU 323 H -0.04 0.57 -0.35 -0.55 8.37 8.00 1nenA1 LEU 323 HA -0.04 0.00 0.32 -0.75 4.35 3.89 1nenA1 LEU 323 HB2 -0.03 0.10 -0.03 -0.04 1.64 1.64 1nenA1 LEU 323 HB3 -0.03 -0.07 -0.10 -0.04 1.64 1.40 1nenA1 LEU 323 HG -0.07 0.06 -0.22 -0.04 1.64 1.37 1nenA1 LEU 323 HD13 -0.05 0.01 -0.29 -0.04 0.93 0.55 1nenA1 LEU 323 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 1nenA1 GLU 324 H -0.02 0.45 -0.29 -0.55 8.60 8.19 1nenA1 GLU 324 HA -0.01 0.01 0.46 -0.75 4.29 4.00 1nenA1 GLU 324 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 1nenA1 GLU 324 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 1nenA1 GLU 324 HG2 -0.01 -0.08 0.01 -0.04 2.34 2.22 1nenA1 GLU 324 HG3 -0.02 0.30 0.12 -0.04 2.34 2.70 1nenA1 SER 325 H -0.02 0.44 -0.14 -0.55 8.46 8.19 1nenA1 SER 325 HA -0.01 0.10 0.61 -0.75 4.49 4.44 1nenA1 SER 325 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 1nenA1 SER 325 HB3 -0.01 -0.00 0.12 -0.04 3.93 3.99 1nenA1 ARG 326 H -0.02 0.62 0.01 -0.55 8.46 8.52 1nenA1 ARG 326 HA 0.00 0.11 0.74 -0.75 4.34 4.43 1nenA1 ARG 326 HB2 -0.02 0.06 0.01 -0.04 1.90 1.91 1nenA1 ARG 326 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 1nenA1 ARG 326 HG2 -0.02 -0.12 -0.10 -0.04 1.67 1.39 1nenA1 ARG 326 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 1nenA1 ARG 326 HD2 -0.05 0.00 -0.03 -0.04 3.22 3.10 1nenA1 ARG 326 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.11 1nenA1 LEU 327 H -0.01 0.45 -0.12 -0.55 8.37 8.14 1nenA1 LEU 327 HA 0.01 0.07 0.86 -0.75 4.35 4.53 1nenA1 LEU 327 HB2 -0.01 0.12 0.15 -0.04 1.64 1.85 1nenA1 LEU 327 HB3 0.00 -0.17 0.17 -0.04 1.64 1.61 1nenA1 LEU 327 HG -0.00 -0.01 -0.63 -0.04 1.64 0.95 1nenA1 LEU 327 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.74 1nenA1 LEU 327 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 1nenA1 PRO 328 HA -0.01 0.09 0.48 -0.51 4.44 4.49 1nenA1 PRO 328 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 1nenA1 PRO 328 HB3 -0.02 0.10 0.15 -0.04 2.02 2.21 1nenA1 PRO 328 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1nenA1 PRO 328 HG3 -0.01 0.84 -0.01 -0.04 2.03 2.81 1nenA1 PRO 328 HD2 -0.00 -0.23 0.01 -0.04 3.68 3.41 1nenA1 PRO 328 HD3 -0.00 0.10 -0.79 -0.04 3.65 2.92 1nenA1 GLY 329 H -0.01 0.05 -0.20 -0.55 8.43 7.73 1nenA1 GLY 329 HA2 -0.01 0.14 0.42 -0.51 4.01 4.05 1nenA1 GLY 329 HA3 -0.01 0.05 0.25 -0.51 4.01 3.79 1nenA1 ILE 330 H 0.00 0.29 -0.35 -0.55 8.25 7.64 1nenA1 ILE 330 HA 0.01 0.12 0.64 -0.75 4.18 4.20 1nenA1 ILE 330 HB 0.00 0.22 0.17 -0.04 1.89 2.24 1nenA1 ILE 330 HG12 0.01 -0.07 0.06 -0.04 1.49 1.45 1nenA1 ILE 330 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 1nenA1 ILE 330 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1nenA1 ILE 330 HD13 0.01 -0.05 0.08 -0.04 0.88 0.88 1nenA1 LEU 331 H -0.00 0.44 0.03 -0.55 8.37 8.29 1nenA1 LEU 331 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1nenA1 LEU 331 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 1nenA1 LEU 331 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 1nenA1 LEU 331 HG -0.01 0.30 0.02 -0.04 1.64 1.91 1nenA1 LEU 331 HD13 -0.01 -0.03 -0.31 -0.04 0.93 0.54 1nenA1 LEU 331 HD23 -0.01 -0.05 -0.08 -0.04 0.89 0.70 1nenA1 GLU 332 H 0.00 0.11 -0.78 -0.55 8.60 7.39 1nenA1 GLU 332 HA -0.02 0.16 0.88 -0.75 4.29 4.56 1nenA1 GLU 332 HB2 -0.01 0.08 0.02 -0.04 2.09 2.13 1nenA1 GLU 332 HB3 0.00 0.06 0.07 -0.04 1.99 2.08 1nenA1 GLU 332 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.27 1nenA1 GLU 332 HG3 -0.03 -0.03 -0.08 -0.04 2.34 2.16 1nenA1 LEU 333 H 0.04 0.36 0.08 -0.55 8.37 8.30 1nenA1 LEU 333 HA 0.22 0.04 0.38 -0.75 4.35 4.23 1nenA1 LEU 333 HB2 0.06 0.03 0.19 -0.04 1.64 1.88 1nenA1 LEU 333 HB3 0.12 0.01 0.04 -0.04 1.64 1.77 1nenA1 LEU 333 HG 0.06 0.11 0.19 -0.04 1.64 1.96 1nenA1 LEU 333 HD13 0.00 -0.02 0.07 -0.04 0.93 0.95 1nenA1 LEU 333 HD23 0.17 -0.02 0.04 -0.04 0.89 1.05 1nenA1 SER 334 H 0.03 0.35 -0.39 -0.55 8.46 7.91 1nenA1 SER 334 HA 0.02 0.06 0.48 -0.75 4.49 4.30 1nenA1 SER 334 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 1nenA1 SER 334 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1nenA1 ARG 335 H -0.00 0.24 -0.17 -0.55 8.46 7.98 1nenA1 ARG 335 HA -0.02 -0.16 0.24 -0.75 4.34 3.65 1nenA1 ARG 335 HB2 -0.06 0.05 0.17 -0.04 1.90 2.02 1nenA1 ARG 335 HB3 -0.07 -0.03 -0.00 -0.04 1.80 1.66 1nenA1 ARG 335 HG2 -0.01 -0.11 -0.11 -0.04 1.67 1.41 1nenA1 ARG 335 HG3 -0.02 0.60 0.31 -0.04 1.67 2.52 1nenA1 ARG 335 HD2 -0.03 -0.01 0.06 -0.04 3.22 3.19 1nenA1 ARG 335 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.10 1nenA1 THR 336 H -0.08 0.78 -0.07 -0.55 8.28 8.37 1nenA1 THR 336 HA -0.24 0.01 0.31 -0.75 4.39 3.72 1nenA1 THR 336 HB -0.36 -0.01 0.04 -0.04 4.32 3.95 1nenA1 THR 336 HG23 -0.54 -0.01 -0.05 -0.04 1.22 0.58 1nenA1 PHE 337 H 0.04 0.41 -0.19 -0.55 8.34 8.04 1nenA1 PHE 337 HA -0.07 0.18 0.94 -0.75 4.62 4.91 1nenA1 PHE 337 HB2 -0.11 0.16 0.18 -0.04 3.15 3.34 1nenA1 PHE 337 HB3 -0.16 -0.03 0.02 -0.04 3.06 2.85 1nenA1 PHE 337 HD2 -0.05 0.08 0.08 -0.04 7.28 7.35 1nenA1 PHE 337 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1nenA1 PHE 337 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.21 1nenA1 ALA 338 H 0.00 0.34 0.26 -0.55 8.40 8.45 1nenA1 ALA 338 HA -0.74 0.16 0.66 -0.75 4.34 3.67 1nenA1 ALA 338 HB3 -0.10 -0.06 0.11 -0.04 1.41 1.32 1nenA1 HIS 339 H 0.13 0.34 -0.24 -0.55 8.41 8.10 1nenA1 HIS 339 HA 0.05 0.09 0.33 -0.75 4.63 4.34 1nenA1 HIS 339 HB2 0.60 0.14 -0.30 -0.04 3.26 3.67 1nenA1 HIS 339 HB3 0.28 -0.11 0.21 -0.04 3.20 3.54 1nenA1 HIS 339 HD2 0.19 -0.08 0.00 -0.04 6.97 7.03 1nenA1 HIS 339 HE1 -0.05 0.06 0.03 -0.04 7.75 7.74 1nenA1 VAL 340 H 0.07 0.13 -0.48 -0.55 8.24 7.41 1nenA1 VAL 340 HA 0.10 0.09 0.64 -0.75 4.13 4.21 1nenA1 VAL 340 HB 0.09 -0.09 -0.16 -0.04 2.12 1.92 1nenA1 VAL 340 HG13 0.07 0.04 -0.39 -0.04 0.97 0.64 1nenA1 VAL 340 HG23 0.24 0.10 -0.26 -0.04 0.95 0.98 1nenA1 ASP 341 H 0.04 0.18 0.04 -0.55 8.40 8.11 1nenA1 ASP 341 HA 0.01 0.17 0.60 -0.75 4.63 4.66 1nenA1 ASP 341 HB2 0.01 0.07 0.10 -0.04 2.71 2.84 1nenA1 ASP 341 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 1nenA1 PRO 342 HA 0.03 0.50 0.43 -0.51 4.44 4.89 1nenA1 PRO 342 HB2 -0.00 -0.05 -0.02 -0.04 2.28 2.17 1nenA1 PRO 342 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1nenA1 PRO 342 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.97 1nenA1 PRO 342 HG3 0.02 0.13 0.02 -0.04 2.03 2.16 1nenA1 PRO 342 HD2 0.00 0.02 0.31 -0.04 3.68 3.97 1nenA1 PRO 342 HD3 0.02 0.52 0.51 -0.04 3.65 4.65 1nenA1 VAL 343 H 0.00 0.08 -0.33 -0.55 8.24 7.43 1nenA1 VAL 343 HA -0.02 0.08 0.27 -0.75 4.13 3.72 1nenA1 VAL 343 HB -0.00 -0.01 -0.01 -0.04 2.12 2.06 1nenA1 VAL 343 HG13 -0.01 0.01 0.00 -0.04 0.97 0.93 1nenA1 VAL 343 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.91 1nenA1 LYS 344 H 0.02 0.34 -0.37 -0.55 8.42 7.85 1nenA1 LYS 344 HA 0.02 0.21 0.97 -0.75 4.32 4.77 1nenA1 LYS 344 HB2 0.02 0.02 0.02 -0.04 1.87 1.90 1nenA1 LYS 344 HB3 0.02 -0.01 0.06 -0.04 1.79 1.83 1nenA1 LYS 344 HG2 0.01 0.11 -0.19 -0.04 1.46 1.35 1nenA1 LYS 344 HG3 0.01 -0.13 -0.26 -0.04 1.46 1.04 1nenA1 LYS 344 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.63 1nenA1 LYS 344 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1nenA1 LYS 344 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1nenA1 LYS 344 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 1nenA1 GLU 345 H 0.03 0.44 0.14 -0.55 8.60 8.66 1nenA1 GLU 345 HA 0.05 0.16 0.84 -0.75 4.29 4.59 1nenA1 GLU 345 HB2 0.05 0.01 -0.11 -0.04 2.09 1.99 1nenA1 GLU 345 HB3 0.06 -0.06 -0.06 -0.04 1.99 1.88 1nenA1 GLU 345 HG2 0.07 0.34 -0.31 -0.04 2.34 2.40 1nenA1 GLU 345 HG3 0.07 -0.07 0.03 -0.04 2.34 2.33 1nenA1 PRO 346 HA 0.07 0.13 0.39 -0.51 4.44 4.51 1nenA1 PRO 346 HB2 0.10 0.06 -0.14 -0.04 2.28 2.25 1nenA1 PRO 346 HB3 0.10 -0.11 -0.56 -0.04 2.02 1.41 1nenA1 PRO 346 HG2 0.09 0.08 -0.04 -0.04 2.03 2.12 1nenA1 PRO 346 HG3 0.09 -0.14 -0.00 -0.04 2.03 1.94 1nenA1 PRO 346 HD2 0.07 0.15 0.13 -0.04 3.68 4.00 1nenA1 PRO 346 HD3 0.07 0.17 0.11 -0.04 3.65 3.96 1nenA1 ILE 347 H 0.06 0.28 0.20 -0.55 8.25 8.25 1nenA1 ILE 347 HA 0.04 0.33 0.90 -0.75 4.18 4.70 1nenA1 ILE 347 HB 0.04 -0.07 0.15 -0.04 1.89 1.97 1nenA1 ILE 347 HG12 0.03 0.10 -0.08 -0.04 1.49 1.49 1nenA1 ILE 347 HG13 0.04 -0.01 -0.05 -0.04 1.21 1.15 1nenA1 ILE 347 HG23 0.01 0.00 -0.24 -0.04 0.93 0.67 1nenA1 ILE 347 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1nenA1 PRO 348 HA -0.08 0.12 0.41 -0.51 4.44 4.38 1nenA1 PRO 348 HB2 -0.03 0.01 0.22 -0.04 2.28 2.44 1nenA1 PRO 348 HB3 -0.14 0.06 0.05 -0.04 2.02 1.95 1nenA1 PRO 348 HG2 0.39 0.12 0.05 -0.04 2.03 2.55 1nenA1 PRO 348 HG3 -0.19 0.01 -0.04 -0.04 2.03 1.76 1nenA1 PRO 348 HD2 0.01 0.09 0.17 -0.04 3.68 3.90 1nenA1 PRO 348 HD3 0.04 0.30 0.17 -0.04 3.65 4.12 1nenA1 VAL 349 H 0.11 0.60 0.54 -0.55 8.24 8.93 1nenA1 VAL 349 HA 0.05 0.23 0.74 -0.75 4.13 4.40 1nenA1 VAL 349 HB 0.05 -0.12 -0.02 -0.04 2.12 2.00 1nenA1 VAL 349 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 1nenA1 VAL 349 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 1nenA1 ILE 350 H 0.05 0.72 0.20 -0.55 8.25 8.68 1nenA1 ILE 350 HA 0.05 0.09 0.56 -0.75 4.18 4.12 1nenA1 ILE 350 HB 0.05 0.06 -0.00 -0.04 1.89 1.95 1nenA1 ILE 350 HG12 0.06 -0.07 -0.38 -0.04 1.49 1.06 1nenA1 ILE 350 HG13 0.06 -0.07 -0.55 -0.04 1.21 0.61 1nenA1 ILE 350 HG23 0.10 -0.01 -0.30 -0.04 0.93 0.69 1nenA1 ILE 350 HD13 0.06 0.01 -0.18 -0.04 0.88 0.73 1nenA1 PRO 351 HA 0.06 0.68 0.64 -0.51 4.44 5.31 1nenA1 PRO 351 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 1nenA1 PRO 351 HB3 0.03 0.00 -0.15 -0.04 2.02 1.86 1nenA1 PRO 351 HG2 -0.05 0.07 0.17 -0.04 2.03 2.18 1nenA1 PRO 351 HG3 -0.03 -0.00 0.17 -0.04 2.03 2.12 1nenA1 PRO 351 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1nenA1 PRO 351 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 1nenA1 THR 352 H 0.13 0.32 0.30 -0.55 8.28 8.49 1nenA1 THR 352 HA 0.22 0.21 0.82 -0.75 4.39 4.88 1nenA1 THR 352 HB 0.06 0.07 -0.18 -0.04 4.32 4.24 1nenA1 THR 352 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1nenA1 CYS 353 H -0.06 0.38 0.26 -0.55 8.50 8.52 1nenA1 CYS 353 HA -1.01 0.06 0.39 -0.75 4.58 3.26 1nenA1 CYS 353 HB2 -0.91 0.14 0.14 -0.04 2.97 2.30 1nenA1 CYS 353 HB3 -0.41 -0.08 0.15 -0.04 2.97 2.60 1nenA1 HIS 354 H -0.15 0.37 0.15 -0.55 8.41 8.24 1nenA1 HIS 354 HA -0.06 0.03 0.86 -0.75 4.63 4.70 1nenA1 HIS 354 HB2 0.06 0.02 -0.03 -0.04 3.26 3.27 1nenA1 HIS 354 HB3 0.06 0.20 0.21 -0.04 3.20 3.63 1nenA1 HIS 354 HD2 0.13 0.02 0.04 -0.04 6.97 7.12 1nenA1 HIS 354 HE1 -0.10 -0.03 -0.03 -0.04 7.75 7.54 1nenA1 TYR 355 H 0.18 0.17 0.20 -0.55 8.29 8.29 1nenA1 TYR 355 HA -0.31 0.04 0.72 -0.75 4.56 4.26 1nenA1 TYR 355 HB2 -0.28 -0.06 0.09 -0.04 3.06 2.77 1nenA1 TYR 355 HB3 -0.11 0.01 0.08 -0.04 2.98 2.92 1nenA1 TYR 355 HD2 -0.23 -0.05 -0.19 -0.04 7.15 6.64 1nenA1 TYR 355 HE2 -0.10 -0.04 -0.05 -0.04 6.85 6.61 1nenA1 MET 356 H -0.97 0.07 0.18 -0.55 8.47 7.21 1nenA1 MET 356 HA -1.26 0.17 0.84 -0.75 4.52 3.52 1nenA1 MET 356 HB2 -2.08 -0.00 0.03 -0.04 2.15 0.06 1nenA1 MET 356 HB3 -0.85 -0.20 0.21 -0.04 2.03 1.15 1nenA1 MET 356 HG2 -0.80 0.26 -0.29 -0.04 2.63 1.75 1nenA1 MET 356 HG3 -1.59 0.06 -0.07 -0.04 2.56 0.92 1nenA1 MET 356 HE3 -0.31 -0.03 -0.06 -0.04 2.10 1.66 1nenA1 MET 357 H -0.46 0.35 0.15 -0.55 8.47 7.96 1nenA1 MET 357 HA 0.02 -0.09 0.39 -0.75 4.52 4.09 1nenA1 MET 357 HB2 -0.11 0.15 -0.05 -0.04 2.15 2.10 1nenA1 MET 357 HB3 -0.04 0.14 -0.14 -0.04 2.03 1.95 1nenA1 MET 357 HG2 0.09 -0.01 -0.55 -0.04 2.63 2.12 1nenA1 MET 357 HG3 0.20 -0.12 -0.19 -0.04 2.56 2.41 1nenA1 MET 357 HE3 -0.04 -0.04 -0.15 -0.04 2.10 1.83 1nenA1 GLY 358 H -0.53 0.15 -0.06 -0.55 8.43 7.44 1nenA1 GLY 358 HA2 -0.19 0.13 0.44 -0.51 4.01 3.89 1nenA1 GLY 358 HA3 -0.26 0.05 0.12 -0.51 4.01 3.42 1nenA1 GLY 359 H -0.13 0.44 0.15 -0.55 8.43 8.35 1nenA1 GLY 359 HA2 -0.12 -0.00 0.20 -0.51 4.01 3.59 1nenA1 GLY 359 HA3 -0.14 0.17 0.15 -0.51 4.01 3.68 1nenA1 ILE 360 H -0.07 0.33 0.19 -0.55 8.25 8.15 1nenA1 ILE 360 HA -0.04 0.22 0.46 -0.75 4.18 4.06 1nenA1 ILE 360 HB -0.04 -0.11 0.06 -0.04 1.89 1.76 1nenA1 ILE 360 HG12 -0.02 0.22 0.06 -0.04 1.49 1.70 1nenA1 ILE 360 HG13 -0.04 -0.07 0.12 -0.04 1.21 1.18 1nenA1 ILE 360 HG23 -0.03 0.05 -0.19 -0.04 0.93 0.71 1nenA1 ILE 360 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 1nenA1 PRO 361 HA -0.09 0.40 0.60 -0.51 4.44 4.85 1nenA1 PRO 361 HB2 -0.03 0.08 0.10 -0.04 2.28 2.39 1nenA1 PRO 361 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 1nenA1 PRO 361 HG2 -0.01 0.04 -0.08 -0.04 2.03 1.94 1nenA1 PRO 361 HG3 -0.05 -0.05 0.11 -0.04 2.03 2.00 1nenA1 PRO 361 HD2 -0.02 0.29 0.11 -0.04 3.68 4.01 1nenA1 PRO 361 HD3 -0.03 -0.02 0.22 -0.04 3.65 3.77 1nenA1 THR 362 H -0.08 0.30 0.25 -0.55 8.28 8.20 1nenA1 THR 362 HA -0.04 0.24 0.95 -0.75 4.39 4.78 1nenA1 THR 362 HB -0.01 -0.05 -0.23 -0.04 4.32 3.99 1nenA1 THR 362 HG23 -0.03 0.00 -0.59 -0.04 1.22 0.57 1nenA1 LYS 363 H -0.02 0.44 0.13 -0.55 8.42 8.41 1nenA1 LYS 363 HA -0.03 0.13 0.53 -0.75 4.32 4.20 1nenA1 LYS 363 HB2 -0.03 0.11 0.04 -0.04 1.87 1.95 1nenA1 LYS 363 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.67 1nenA1 LYS 363 HG2 -0.06 -0.24 0.11 -0.04 1.46 1.22 1nenA1 LYS 363 HG3 -0.03 0.06 0.09 -0.04 1.46 1.54 1nenA1 LYS 363 HD2 -0.04 0.08 -0.01 -0.04 1.69 1.68 1nenA1 LYS 363 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1nenA1 LYS 363 HE2 -0.11 -0.06 0.00 -0.04 2.99 2.78 1nenA1 LYS 363 HE3 -0.05 0.02 0.00 -0.04 2.99 2.92 1nenA1 VAL 364 H -0.04 0.16 0.13 -0.55 8.24 7.94 1nenA1 VAL 364 HA 0.13 0.08 0.35 -0.75 4.13 3.94 1nenA1 VAL 364 HB -0.20 -0.00 0.07 -0.04 2.12 1.95 1nenA1 VAL 364 HG13 -0.78 0.01 -0.11 -0.04 0.97 0.05 1nenA1 VAL 364 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 1nenA1 THR 365 H -0.08 0.02 -0.34 -0.55 8.28 7.33 1nenA1 THR 365 HA 0.04 0.16 0.20 -0.75 4.39 4.04 1nenA1 THR 365 HB -0.02 0.09 0.08 -0.04 4.32 4.43 1nenA1 THR 365 HG23 -0.39 -0.00 -0.02 -0.04 1.22 0.76 1nenA1 GLY 366 H 0.07 0.49 -0.89 -0.55 8.43 7.55 1nenA1 GLY 366 HA2 0.09 0.10 0.28 -0.51 4.01 3.97 1nenA1 GLY 366 HA3 0.14 0.05 0.39 -0.51 4.01 4.09 1nenA1 GLN 367 H 0.09 -0.07 -0.53 -0.55 8.47 7.41 1nenA1 GLN 367 HA -0.08 0.21 0.57 -0.75 4.36 4.31 1nenA1 GLN 367 HB2 -0.04 -0.14 -0.03 -0.04 2.15 1.90 1nenA1 GLN 367 HB3 -0.15 0.14 0.07 -0.04 2.02 2.04 1nenA1 GLN 367 HG2 0.18 0.11 -0.05 -0.04 2.40 2.60 1nenA1 GLN 367 HG3 0.09 -0.13 -0.15 -0.04 2.39 2.16 1nenA1 GLN 367 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 1nenA1 GLN 367 HE22 -0.05 0.09 -0.02 -0.04 7.69 7.66 1nenA1 ALA 368 H -0.21 0.57 0.29 -0.55 8.40 8.50 1nenA1 ALA 368 HA -0.05 0.24 0.67 -0.75 4.34 4.44 1nenA1 ALA 368 HB3 -0.08 0.00 -0.08 -0.04 1.41 1.21 1nenA1 LEU 369 H -0.04 0.64 0.28 -0.55 8.37 8.70 1nenA1 LEU 369 HA -0.05 0.24 1.04 -0.75 4.35 4.83 1nenA1 LEU 369 HB2 -0.02 -0.01 -0.12 -0.04 1.64 1.44 1nenA1 LEU 369 HB3 -0.02 -0.04 -0.14 -0.04 1.64 1.40 1nenA1 LEU 369 HG -0.04 0.05 -0.26 -0.04 1.64 1.35 1nenA1 LEU 369 HD13 -0.02 -0.03 -0.21 -0.04 0.93 0.63 1nenA1 LEU 369 HD23 -0.04 0.03 -0.40 -0.04 0.89 0.44 1nenA1 THR 370 H -0.03 0.82 0.37 -0.55 8.28 8.89 1nenA1 THR 370 HA -0.01 0.10 0.80 -0.75 4.39 4.53 1nenA1 THR 370 HB -0.02 0.03 0.13 -0.04 4.32 4.42 1nenA1 THR 370 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.98 1nenA1 VAL 371 H -0.01 0.13 0.11 -0.55 8.24 7.92 1nenA1 VAL 371 HA -0.00 0.22 0.46 -0.75 4.13 4.06 1nenA1 VAL 371 HB 0.00 0.02 -0.06 -0.04 2.12 2.05 1nenA1 VAL 371 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 1nenA1 VAL 371 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.90 1nenA1 ASN 372 H -0.00 0.05 0.13 -0.55 8.53 8.16 1nenA1 ASN 372 HA -0.01 0.26 0.69 -0.75 4.76 4.94 1nenA1 ASN 372 HB2 -0.01 0.29 0.07 -0.04 2.88 3.19 1nenA1 ASN 372 HB3 -0.00 -0.57 0.19 -0.04 2.79 2.37 1nenA1 ASN 372 HD21 -0.01 0.04 0.09 -0.04 7.03 7.11 1nenA1 ASN 372 HD22 -0.01 0.19 0.12 -0.04 7.74 7.99 1nenA1 GLU 373 H -0.01 0.19 0.16 -0.55 8.60 8.40 1nenA1 GLU 373 HA -0.01 0.15 0.37 -0.75 4.29 4.05 1nenA1 GLU 373 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.09 1nenA1 GLU 373 HB3 -0.01 0.05 0.04 -0.04 1.99 2.04 1nenA1 GLU 373 HG2 -0.01 -0.01 0.14 -0.04 2.34 2.42 1nenA1 GLU 373 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1nenA1 LYS 374 H -0.00 -0.01 -0.18 -0.55 8.42 7.66 1nenA1 LYS 374 HA -0.00 0.10 0.40 -0.75 4.32 4.06 1nenA1 LYS 374 HB2 -0.00 -0.07 -0.06 -0.04 1.87 1.69 1nenA1 LYS 374 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 1nenA1 LYS 374 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.39 1nenA1 LYS 374 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 1nenA1 LYS 374 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1nenA1 LYS 374 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1nenA1 LYS 374 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 1nenA1 LYS 374 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1nenA1 GLY 375 H -0.00 -0.30 -0.38 -0.55 8.43 7.20 1nenA1 GLY 375 HA2 0.00 0.16 0.25 -0.51 4.01 3.92 1nenA1 GLY 375 HA3 0.01 0.18 0.84 -0.51 4.01 4.54 1nenA1 GLU 376 H 0.00 -0.17 0.14 -0.55 8.60 8.02 1nenA1 GLU 376 HA 0.01 0.17 0.64 -0.75 4.29 4.35 1nenA1 GLU 376 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 1nenA1 GLU 376 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 1nenA1 GLU 376 HG2 0.00 0.09 -0.09 -0.04 2.34 2.30 1nenA1 GLU 376 HG3 -0.00 -0.24 0.01 -0.04 2.34 2.07 1nenA1 ASP 377 H 0.00 0.08 0.16 -0.55 8.40 8.10 1nenA1 ASP 377 HA -0.00 0.15 0.37 -0.75 4.63 4.39 1nenA1 ASP 377 HB2 -0.00 -0.05 0.09 -0.04 2.71 2.71 1nenA1 ASP 377 HB3 -0.01 0.01 -0.08 -0.04 2.70 2.58 1nenA1 VAL 378 H -0.01 0.86 0.37 -0.55 8.24 8.91 1nenA1 VAL 378 HA -0.02 0.04 0.79 -0.75 4.13 4.19 1nenA1 VAL 378 HB -0.02 0.11 0.01 -0.04 2.12 2.18 1nenA1 VAL 378 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.89 1nenA1 VAL 378 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.69 1nenA1 VAL 379 H -0.03 0.07 0.08 -0.55 8.24 7.81 1nenA1 VAL 379 HA -0.06 0.14 0.55 -0.75 4.13 4.00 1nenA1 VAL 379 HB -0.06 -0.00 -0.01 -0.04 2.12 2.01 1nenA1 VAL 379 HG13 -0.12 0.02 -0.07 -0.04 0.97 0.76 1nenA1 VAL 379 HG23 -0.04 -0.03 -0.04 -0.04 0.95 0.80 1nenA1 VAL 380 H -0.11 0.67 0.34 -0.55 8.24 8.59 1nenA1 VAL 380 HA -0.07 0.26 0.91 -0.75 4.13 4.47 1nenA1 VAL 380 HB -0.11 -0.12 0.12 -0.04 2.12 1.96 1nenA1 VAL 380 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.81 1nenA1 VAL 380 HG23 -0.05 0.05 -0.24 -0.04 0.95 0.66 1nenA1 PRO 381 HA -0.10 -0.02 0.50 -0.51 4.44 4.31 1nenA1 PRO 381 HB2 -0.03 -0.11 0.15 -0.04 2.28 2.25 1nenA1 PRO 381 HB3 -0.03 0.10 0.06 -0.04 2.02 2.11 1nenA1 PRO 381 HG2 -0.03 0.05 0.05 -0.04 2.03 2.07 1nenA1 PRO 381 HG3 -0.04 0.03 0.05 -0.04 2.03 2.03 1nenA1 PRO 381 HD2 -0.04 0.16 0.25 -0.04 3.68 4.00 1nenA1 PRO 381 HD3 -0.06 0.44 0.15 -0.04 3.65 4.15 1nenA1 GLY 382 H -0.14 0.12 0.26 -0.55 8.43 8.13 1nenA1 GLY 382 HA2 0.06 0.12 0.38 -0.51 4.01 4.06 1nenA1 GLY 382 HA3 0.01 0.47 0.57 -0.51 4.01 4.55 1nenA1 LEU 383 H -0.40 0.51 -0.02 -0.55 8.37 7.91 1nenA1 LEU 383 HA -0.05 0.32 1.26 -0.75 4.35 5.14 1nenA1 LEU 383 HB2 -0.07 0.01 -0.15 -0.04 1.64 1.39 1nenA1 LEU 383 HB3 -0.16 0.05 0.04 -0.04 1.64 1.54 1nenA1 LEU 383 HG -0.07 -0.08 -0.21 -0.04 1.64 1.24 1nenA1 LEU 383 HD13 0.01 -0.01 0.11 -0.04 0.93 1.00 1nenA1 LEU 383 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1nenA1 PHE 384 H 0.17 0.64 0.45 -0.55 8.34 9.05 1nenA1 PHE 384 HA -0.01 0.13 0.85 -0.75 4.62 4.83 1nenA1 PHE 384 HB2 -0.01 -0.15 -0.12 -0.04 3.15 2.82 1nenA1 PHE 384 HB3 -0.00 0.12 -0.09 -0.04 3.06 3.04 1nenA1 PHE 384 HD2 -0.00 0.08 -0.35 -0.04 7.28 6.96 1nenA1 PHE 384 HE2 0.00 -0.06 -0.10 -0.04 7.38 7.19 1nenA1 PHE 384 HZ 0.01 0.07 -0.08 -0.04 7.32 7.27 1nenA1 ALA 385 H 0.12 0.85 0.27 -0.55 8.40 9.09 1nenA1 ALA 385 HA 0.04 0.12 0.85 -0.75 4.34 4.61 1nenA1 ALA 385 HB3 -0.01 0.00 -0.16 -0.04 1.41 1.21 1nenA1 VAL 386 H 0.01 0.62 0.26 -0.55 8.24 8.57 1nenA1 VAL 386 HA 0.02 0.18 0.64 -0.75 4.13 4.22 1nenA1 VAL 386 HB 0.06 -0.08 -0.15 -0.04 2.12 1.92 1nenA1 VAL 386 HG13 0.07 0.04 -0.28 -0.04 0.97 0.77 1nenA1 VAL 386 HG23 0.01 -0.02 -0.24 -0.04 0.95 0.67 1nenA1 GLY 387 H 0.03 0.25 0.03 -0.55 8.43 8.20 1nenA1 GLY 387 HA2 0.07 0.03 0.28 -0.51 4.01 3.88 1nenA1 GLY 387 HA3 0.03 -0.01 0.84 -0.51 4.01 4.36 1nenA1 GLU 388 H 0.01 -0.00 0.20 -0.55 8.60 8.26 1nenA1 GLU 388 HA 0.03 0.27 0.56 -0.75 4.29 4.39 1nenA1 GLU 388 HB2 0.04 -0.05 0.12 -0.04 2.09 2.15 1nenA1 GLU 388 HB3 -0.10 -0.23 0.13 -0.04 1.99 1.75 1nenA1 GLU 388 HG2 -0.40 0.07 -0.15 -0.04 2.34 1.82 1nenA1 GLU 388 HG3 -0.92 0.36 0.14 -0.04 2.34 1.88 1nenA1 ILE 389 H -0.06 -0.07 -0.16 -0.55 8.25 7.41 1nenA1 ILE 389 HA -0.13 0.20 0.26 -0.75 4.18 3.76 1nenA1 ILE 389 HB -0.06 -0.18 -0.01 -0.04 1.89 1.59 1nenA1 ILE 389 HG12 -0.06 0.06 0.07 -0.04 1.49 1.52 1nenA1 ILE 389 HG13 -0.06 0.02 0.02 -0.04 1.21 1.15 1nenA1 ILE 389 HG23 -0.03 0.03 -0.36 -0.04 0.93 0.53 1nenA1 ILE 389 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 1nenA1 ALA 390 H -0.06 0.04 -1.06 -0.55 8.40 6.77 1nenA1 ALA 390 HA -0.08 0.29 0.87 -0.75 4.34 4.67 1nenA1 ALA 390 HB3 -0.06 -0.02 -0.42 -0.04 1.41 0.87 1nenA1 CYS 391 H -0.10 0.65 -0.54 -0.55 8.50 7.96 1nenA1 CYS 391 HA -0.13 0.09 0.80 -0.75 4.58 4.59 1nenA1 CYS 391 HB2 -0.14 -0.00 -0.03 -0.04 2.97 2.76 1nenA1 CYS 391 HB3 -0.14 0.06 0.06 -0.04 2.97 2.91 1nenA1 VAL 392 H -0.22 0.20 -0.12 -0.55 8.24 7.55 1nenA1 VAL 392 HA -0.16 0.26 0.59 -0.75 4.13 4.07 1nenA1 VAL 392 HB -0.35 0.08 -0.07 -0.04 2.12 1.74 1nenA1 VAL 392 HG13 -0.65 -0.02 -0.15 -0.04 0.97 0.11 1nenA1 VAL 392 HG23 -0.30 0.03 -0.15 -0.04 0.95 0.48 1nenA1 SER 393 H -0.21 -0.04 -0.21 -0.55 8.46 7.45 1nenA1 SER 393 HA -0.22 0.08 0.22 -0.75 4.49 3.81 1nenA1 SER 393 HB2 -0.04 -0.00 0.46 -0.04 3.95 4.32 1nenA1 SER 393 HB3 -0.18 0.03 0.16 -0.04 3.93 3.90 1nenA1 VAL 394 H -0.26 0.02 0.06 -0.55 8.24 7.51 1nenA1 VAL 394 HA -0.15 0.28 0.86 -0.75 4.13 4.38 1nenA1 VAL 394 HB -0.40 0.05 -0.13 -0.04 2.12 1.60 1nenA1 VAL 394 HG13 -0.34 0.01 -0.27 -0.04 0.97 0.33 1nenA1 VAL 394 HG23 -0.67 -0.04 0.02 -0.04 0.95 0.22 1nenA1 HIS 395 H -0.23 0.08 0.07 -0.55 8.41 7.78 1nenA1 HIS 395 HA -0.04 0.19 0.59 -0.75 4.63 4.61 1nenA1 HIS 395 HB2 0.00 0.12 -0.09 -0.04 3.26 3.26 1nenA1 HIS 395 HB3 -0.03 -0.06 -0.11 -0.04 3.20 2.95 1nenA1 HIS 395 HD2 0.07 0.18 0.00 -0.04 6.97 7.17 1nenA1 HIS 395 HE1 -0.09 -0.03 -0.45 -0.04 7.75 7.14 1nenA1 GLY 396 H -0.02 -0.09 -0.42 -0.55 8.43 7.35 1nenA1 GLY 396 HA2 0.04 0.12 -0.02 -0.51 4.01 3.64 1nenA1 GLY 396 HA3 0.04 -0.03 0.11 -0.51 4.01 3.62 1nenA1 ALA 397 H 0.04 0.29 0.30 -0.55 8.40 8.49 1nenA1 ALA 397 HA 0.04 0.15 0.85 -0.75 4.34 4.62 1nenA1 ALA 397 HB3 0.06 0.07 0.05 -0.04 1.41 1.55 1nenA1 ASN 398 H 0.05 0.51 0.06 -0.55 8.53 8.60 1nenA1 ASN 398 HA 0.05 -0.05 0.46 -0.75 4.76 4.46 1nenA1 ASN 398 HB2 0.04 -0.01 0.08 -0.04 2.88 2.95 1nenA1 ASN 398 HB3 0.03 0.61 0.34 -0.04 2.79 3.73 1nenA1 ASN 398 HD21 -0.04 -0.23 -0.16 -0.04 7.03 6.56 1nenA1 ASN 398 HD22 0.01 0.03 -0.52 -0.04 7.74 7.22 1nenA1 ARG 399 H 0.02 0.09 0.03 -0.55 8.46 8.05 1nenA1 ARG 399 HA 0.04 0.13 0.75 -0.75 4.34 4.50 1nenA1 ARG 399 HB2 -0.30 0.01 -0.01 -0.04 1.90 1.56 1nenA1 ARG 399 HB3 -0.19 -0.05 0.09 -0.04 1.80 1.60 1nenA1 ARG 399 HG2 -0.39 0.24 -0.25 -0.04 1.67 1.23 1nenA1 ARG 399 HG3 -1.00 0.00 -0.01 -0.04 1.67 0.62 1nenA1 ARG 399 HD2 -1.51 -0.13 -0.04 -0.04 3.22 1.50 1nenA1 ARG 399 HD3 -2.20 0.09 -0.06 -0.04 3.22 1.00 1nenA1 LEU 400 H 0.08 0.16 0.18 -0.55 8.37 8.25 1nenA1 LEU 400 HA 0.04 0.11 0.46 -0.75 4.35 4.21 1nenA1 LEU 400 HB2 0.08 0.05 0.15 -0.04 1.64 1.89 1nenA1 LEU 400 HB3 0.13 -0.06 -0.05 -0.04 1.64 1.61 1nenA1 LEU 400 HG 0.14 0.03 -0.01 -0.04 1.64 1.76 1nenA1 LEU 400 HD13 0.04 -0.03 0.19 -0.04 0.93 1.09 1nenA1 LEU 400 HD23 0.13 0.07 -0.15 -0.04 0.89 0.90 1nenA1 GLY 401 H 0.17 0.45 0.23 -0.55 8.43 8.73 1nenA1 GLY 401 HA2 0.27 -0.05 0.47 -0.51 4.01 4.19 1nenA1 GLY 401 HA3 0.77 0.04 0.36 -0.51 4.01 4.67 1nenA1 GLY 402 H 0.10 0.08 0.20 -0.55 8.43 8.26 1nenA1 GLY 402 HA2 -0.12 0.06 0.39 -0.51 4.01 3.82 1nenA1 GLY 402 HA3 -0.37 0.13 0.34 -0.51 4.01 3.61 1nenA1 ASN 403 H -0.01 0.33 -0.26 -0.55 8.53 8.04 1nenA1 ASN 403 HA 0.10 0.25 0.70 -0.75 4.76 5.05 1nenA1 ASN 403 HB2 0.09 0.22 -0.01 -0.04 2.88 3.13 1nenA1 ASN 403 HB3 0.29 -0.04 -0.10 -0.04 2.79 2.90 1nenA1 ASN 403 HD21 0.15 0.09 -0.07 -0.04 7.03 7.16 1nenA1 ASN 403 HD22 0.13 -0.06 -0.03 -0.04 7.74 7.75 1nenA1 SER 404 H -0.16 0.09 0.01 -0.55 8.46 7.85 1nenA1 SER 404 HA -0.03 0.14 0.37 -0.75 4.49 4.22 1nenA1 SER 404 HB2 -0.78 0.09 0.08 -0.04 3.95 3.29 1nenA1 SER 404 HB3 -0.18 -0.05 0.07 -0.04 3.93 3.72 1nenA1 LEU 405 H -0.02 0.12 -0.24 -0.55 8.37 7.68 1nenA1 LEU 405 HA 0.03 -0.00 0.40 -0.75 4.35 4.03 1nenA1 LEU 405 HB2 0.01 0.12 0.00 -0.04 1.64 1.73 1nenA1 LEU 405 HB3 0.02 0.09 -0.08 -0.04 1.64 1.63 1nenA1 LEU 405 HG -0.00 -0.12 -0.01 -0.04 1.64 1.47 1nenA1 LEU 405 HD13 0.00 0.08 -0.19 -0.04 0.93 0.79 1nenA1 LEU 405 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1nenA1 LEU 406 H 0.05 0.13 -0.41 -0.55 8.37 7.59 1nenA1 LEU 406 HA 0.06 0.05 0.26 -0.75 4.35 3.96 1nenA1 LEU 406 HB2 0.07 0.04 0.06 -0.04 1.64 1.77 1nenA1 LEU 406 HB3 0.12 0.10 0.14 -0.04 1.64 1.95 1nenA1 LEU 406 HG 0.12 -0.04 -0.24 -0.04 1.64 1.44 1nenA1 LEU 406 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.90 1nenA1 LEU 406 HD23 0.23 0.08 0.02 -0.04 0.89 1.18 1nenA1 ASP 407 H 0.13 0.40 -0.41 -0.55 8.40 7.97 1nenA1 ASP 407 HA 0.37 0.02 0.40 -0.75 4.63 4.67 1nenA1 ASP 407 HB2 0.15 0.01 0.04 -0.04 2.71 2.87 1nenA1 ASP 407 HB3 0.17 0.16 0.24 -0.04 2.70 3.23 1nenA1 LEU 408 H 0.11 0.59 0.00 -0.55 8.37 8.52 1nenA1 LEU 408 HA 0.10 -0.14 0.29 -0.75 4.35 3.85 1nenA1 LEU 408 HB2 0.05 0.24 0.11 -0.04 1.64 2.00 1nenA1 LEU 408 HB3 0.04 -0.16 -0.20 -0.04 1.64 1.28 1nenA1 LEU 408 HG 0.07 0.44 0.11 -0.04 1.64 2.21 1nenA1 LEU 408 HD13 0.03 -0.06 0.02 -0.04 0.93 0.88 1nenA1 LEU 408 HD23 0.07 -0.08 0.05 -0.04 0.89 0.89 1nenA1 VAL 409 H 0.06 0.44 -0.21 -0.55 8.24 7.98 1nenA1 VAL 409 HA 0.02 0.03 0.42 -0.75 4.13 3.85 1nenA1 VAL 409 HB 0.03 0.06 0.03 -0.04 2.12 2.20 1nenA1 VAL 409 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.78 1nenA1 VAL 409 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 1nenA1 VAL 410 H 0.05 0.49 -0.08 -0.55 8.24 8.15 1nenA1 VAL 410 HA -0.07 0.09 0.41 -0.75 4.13 3.80 1nenA1 VAL 410 HB -0.05 -0.01 0.22 -0.04 2.12 2.24 1nenA1 VAL 410 HG13 -0.46 -0.02 -0.17 -0.04 0.97 0.28 1nenA1 VAL 410 HG23 -0.06 0.04 0.02 -0.04 0.95 0.90 1nenA1 PHE 411 H 0.29 0.49 0.07 -0.55 8.34 8.63 1nenA1 PHE 411 HA 0.05 0.13 0.54 -0.75 4.62 4.58 1nenA1 PHE 411 HB2 0.02 -0.06 0.02 -0.04 3.15 3.09 1nenA1 PHE 411 HB3 -0.00 0.09 0.09 -0.04 3.06 3.20 1nenA1 PHE 411 HD2 -0.02 0.16 0.11 -0.04 7.28 7.48 1nenA1 PHE 411 HE2 -0.04 -0.03 -0.04 -0.04 7.38 7.23 1nenA1 PHE 411 HZ 0.06 0.09 -0.14 -0.04 7.32 7.28 1nenA1 GLY 412 H 0.12 0.31 -0.52 -0.55 8.43 7.79 1nenA1 GLY 412 HA2 0.06 -0.03 0.43 -0.51 4.01 3.96 1nenA1 GLY 412 HA3 0.04 0.15 0.33 -0.51 4.01 4.03 1nenA1 ARG 413 H 0.01 0.61 -0.15 -0.55 8.46 8.38 1nenA1 ARG 413 HA -0.03 0.03 0.38 -0.75 4.34 3.97 1nenA1 ARG 413 HB2 -0.03 -0.01 0.12 -0.04 1.90 1.94 1nenA1 ARG 413 HB3 -0.03 0.19 0.21 -0.04 1.80 2.13 1nenA1 ARG 413 HG2 -0.06 -0.05 -0.22 -0.04 1.67 1.31 1nenA1 ARG 413 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.59 1nenA1 ARG 413 HD2 -0.05 -0.00 0.00 -0.04 3.22 3.13 1nenA1 ARG 413 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.13 1nenA1 ALA 414 H 0.01 0.46 -0.18 -0.55 8.40 8.14 1nenA1 ALA 414 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 1nenA1 ALA 414 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1nenA1 ALA 415 H 0.05 0.48 -0.44 -0.55 8.40 7.95 1nenA1 ALA 415 HA 0.07 0.18 0.20 -0.75 4.34 4.04 1nenA1 ALA 415 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 1nenA1 GLY 416 H -0.04 0.32 -0.29 -0.55 8.43 7.87 1nenA1 GLY 416 HA2 -0.09 -0.00 0.33 -0.51 4.01 3.74 1nenA1 GLY 416 HA3 -0.07 0.01 0.20 -0.51 4.01 3.65 1nenA1 LEU 417 H -0.10 0.69 -0.02 -0.55 8.37 8.39 1nenA1 LEU 417 HA -0.12 0.03 0.36 -0.75 4.35 3.86 1nenA1 LEU 417 HB2 -0.27 0.13 0.13 -0.04 1.64 1.58 1nenA1 LEU 417 HB3 -0.40 -0.06 -0.03 -0.04 1.64 1.10 1nenA1 LEU 417 HG -0.11 0.01 0.03 -0.04 1.64 1.53 1nenA1 LEU 417 HD13 -0.11 -0.02 -0.07 -0.04 0.93 0.69 1nenA1 LEU 417 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 1nenA1 HIS 418 H -0.05 0.39 -0.54 -0.55 8.41 7.66 1nenA1 HIS 418 HA -0.01 0.12 0.82 -0.75 4.63 4.81 1nenA1 HIS 418 HB2 -0.00 0.19 0.05 -0.04 3.26 3.46 1nenA1 HIS 418 HB3 0.01 -0.14 0.09 -0.04 3.20 3.12 1nenA1 HIS 418 HD2 -0.05 0.07 -0.11 -0.04 6.97 6.84 1nenA1 HIS 418 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 1nenA1 LEU 419 H -0.03 0.45 -0.10 -0.55 8.37 8.14 1nenA1 LEU 419 HA -0.06 0.00 0.33 -0.75 4.35 3.86 1nenA1 LEU 419 HB2 -0.16 0.15 0.16 -0.04 1.64 1.74 1nenA1 LEU 419 HB3 -0.08 0.00 0.11 -0.04 1.64 1.63 1nenA1 LEU 419 HG -0.13 -0.04 -0.19 -0.04 1.64 1.25 1nenA1 LEU 419 HD13 -0.72 -0.02 -0.09 -0.04 0.93 0.06 1nenA1 LEU 419 HD23 -0.14 0.00 -0.11 -0.04 0.89 0.61 1nenA1 GLN 420 H -0.01 0.26 -0.09 -0.55 8.47 8.08 1nenA1 GLN 420 HA 0.01 0.06 0.36 -0.75 4.36 4.04 1nenA1 GLN 420 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 1nenA1 GLN 420 HB3 0.01 -0.00 -0.04 -0.04 2.02 1.95 1nenA1 GLN 420 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1nenA1 GLN 420 HG3 -0.01 0.02 0.03 -0.04 2.39 2.38 1nenA1 GLN 420 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1nenA1 GLN 420 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.57 1nenA1 GLU 421 H 0.05 0.24 -0.33 -0.55 8.60 8.01 1nenA1 GLU 421 HA 0.04 0.05 0.51 -0.75 4.29 4.13 1nenA1 GLU 421 HB2 0.07 -0.00 0.10 -0.04 2.09 2.22 1nenA1 GLU 421 HB3 0.09 0.21 0.16 -0.04 1.99 2.41 1nenA1 GLU 421 HG2 0.04 -0.03 -0.09 -0.04 2.34 2.22 1nenA1 GLU 421 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1nenA1 SER 422 H 0.09 0.51 -0.04 -0.55 8.46 8.47 1nenA1 SER 422 HA 0.07 -0.02 0.40 -0.75 4.49 4.19 1nenA1 SER 422 HB2 0.24 0.18 0.13 -0.04 3.95 4.46 1nenA1 SER 422 HB3 0.26 -0.06 0.01 -0.04 3.93 4.10 1nenA1 ILE 423 H 0.09 0.49 -0.12 -0.55 8.25 8.16 1nenA1 ILE 423 HA 0.11 0.05 0.46 -0.75 4.18 4.05 1nenA1 ILE 423 HB 0.05 0.05 0.13 -0.04 1.89 2.07 1nenA1 ILE 423 HG12 0.11 0.09 -0.01 -0.04 1.49 1.64 1nenA1 ILE 423 HG13 0.15 -0.03 0.00 -0.04 1.21 1.29 1nenA1 ILE 423 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 1nenA1 ILE 423 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.73 1nenA1 ALA 424 H 0.04 0.42 -0.22 -0.55 8.40 8.10 1nenA1 ALA 424 HA 0.02 -0.03 0.37 -0.75 4.34 3.95 1nenA1 ALA 424 HB3 0.02 0.06 0.17 -0.04 1.41 1.62 1nenA1 GLU 425 H 0.03 0.43 -0.21 -0.55 8.60 8.30 1nenA1 GLU 425 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 1nenA1 GLU 425 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 1nenA1 GLU 425 HB3 0.03 0.10 0.20 -0.04 1.99 2.28 1nenA1 GLU 425 HG2 0.00 0.07 -0.29 -0.04 2.34 2.08 1nenA1 GLU 425 HG3 0.00 -0.05 -0.09 -0.04 2.34 2.16 1nenA1 GLN 426 H 0.03 0.51 0.02 -0.55 8.47 8.48 1nenA1 GLN 426 HA -0.00 -0.02 0.51 -0.75 4.36 4.09 1nenA1 GLN 426 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.09 1nenA1 GLN 426 HB3 -0.02 -0.12 0.11 -0.04 2.02 1.95 1nenA1 GLN 426 HG2 0.05 0.27 0.30 -0.04 2.40 2.98 1nenA1 GLN 426 HG3 0.04 0.25 0.06 -0.04 2.39 2.70 1nenA1 GLN 426 HE21 0.07 -0.05 0.20 -0.04 6.97 7.15 1nenA1 GLN 426 HE22 0.06 0.12 0.09 -0.04 7.69 7.92 1nenA1 GLY 427 H 0.02 0.48 -0.39 -0.55 8.43 7.99 1nenA1 GLY 427 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1nenA1 GLY 427 HA3 0.01 -0.01 0.54 -0.51 4.01 4.04 1nenA1 ALA 428 H 0.01 0.06 0.19 -0.55 8.40 8.11 1nenA1 ALA 428 HA 0.02 0.12 0.67 -0.75 4.34 4.40 1nenA1 ALA 428 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1nenA1 LEU 429 H 0.02 0.20 0.15 -0.55 8.37 8.19 1nenA1 LEU 429 HA 0.01 0.11 0.86 -0.75 4.35 4.58 1nenA1 LEU 429 HB2 0.03 -0.00 0.05 -0.04 1.64 1.68 1nenA1 LEU 429 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1nenA1 LEU 429 HG 0.03 0.03 -0.26 -0.04 1.64 1.40 1nenA1 LEU 429 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 1nenA1 LEU 429 HD23 0.01 0.08 -0.30 -0.04 0.89 0.63 1nenA1 ARG 430 H 0.01 0.08 0.10 -0.55 8.46 8.10 1nenA1 ARG 430 HA 0.02 0.10 0.52 -0.75 4.34 4.22 1nenA1 ARG 430 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 1nenA1 ARG 430 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 1nenA1 ARG 430 HG2 0.01 0.02 0.09 -0.04 1.67 1.75 1nenA1 ARG 430 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 1nenA1 ARG 430 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1nenA1 ARG 430 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1nenA1 ASP 431 H 0.02 0.03 0.12 -0.55 8.40 8.03 1nenA1 ASP 431 HA 0.05 0.17 0.39 -0.75 4.63 4.49 1nenA1 ASP 431 HB2 0.02 -0.05 0.05 -0.04 2.71 2.69 1nenA1 ASP 431 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 1nenA1 ALA 432 H 0.03 0.22 0.14 -0.55 8.40 8.25 1nenA1 ALA 432 HA -0.02 0.12 0.94 -0.75 4.34 4.63 1nenA1 ALA 432 HB3 -0.08 0.03 -0.06 -0.04 1.41 1.26 1nenA1 SER 433 H -0.03 0.14 0.18 -0.55 8.46 8.20 1nenA1 SER 433 HA -0.02 0.20 0.62 -0.75 4.49 4.55 1nenA1 SER 433 HB2 -0.01 0.12 0.13 -0.04 3.95 4.14 1nenA1 SER 433 HB3 -0.02 -0.06 0.16 -0.04 3.93 3.97 1nenA1 GLU 434 H -0.02 0.24 0.18 -0.55 8.60 8.46 1nenA1 GLU 434 HA -0.05 0.09 0.32 -0.75 4.29 3.90 1nenA1 GLU 434 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1nenA1 GLU 434 HB3 -0.02 0.04 0.09 -0.04 1.99 2.07 1nenA1 GLU 434 HG2 -0.01 0.02 0.10 -0.04 2.34 2.41 1nenA1 GLU 434 HG3 -0.01 -0.03 0.16 -0.04 2.34 2.41 1nenA1 SER 435 H -0.02 -0.05 -0.72 -0.55 8.46 7.12 1nenA1 SER 435 HA -0.02 0.11 0.36 -0.75 4.49 4.18 1nenA1 SER 435 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.86 1nenA1 SER 435 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.94 1nenA1 ASP 436 H -0.04 0.11 -0.01 -0.55 8.40 7.90 1nenA1 ASP 436 HA -0.04 0.08 0.38 -0.75 4.63 4.30 1nenA1 ASP 436 HB2 -0.09 -0.05 0.04 -0.04 2.71 2.57 1nenA1 ASP 436 HB3 -0.05 0.32 0.11 -0.04 2.70 3.03 1nenA1 VAL 437 H -0.12 0.32 -0.23 -0.55 8.24 7.66 1nenA1 VAL 437 HA -0.21 0.05 0.32 -0.75 4.13 3.54 1nenA1 VAL 437 HB -0.15 -0.02 -0.00 -0.04 2.12 1.90 1nenA1 VAL 437 HG13 -0.11 0.01 -0.23 -0.04 0.97 0.60 1nenA1 VAL 437 HG23 -0.62 0.00 -0.10 -0.04 0.95 0.19 1nenA1 GLU 438 H -0.05 0.75 -0.16 -0.55 8.60 8.59 1nenA1 GLU 438 HA -0.01 -0.06 0.34 -0.75 4.29 3.81 1nenA1 GLU 438 HB2 -0.02 0.26 0.18 -0.04 2.09 2.47 1nenA1 GLU 438 HB3 -0.02 0.08 0.16 -0.04 1.99 2.17 1nenA1 GLU 438 HG2 -0.00 -0.05 -0.04 -0.04 2.34 2.20 1nenA1 GLU 438 HG3 -0.00 -0.00 -0.12 -0.04 2.34 2.17 1nenA1 ALA 439 H -0.03 0.57 -0.30 -0.55 8.40 8.10 1nenA1 ALA 439 HA -0.00 -0.03 0.39 -0.75 4.34 3.95 1nenA1 ALA 439 HB3 -0.01 0.07 0.13 -0.04 1.41 1.56 1nenA1 SER 440 H -0.02 0.40 -0.14 -0.55 8.46 8.15 1nenA1 SER 440 HA 0.02 0.04 0.40 -0.75 4.49 4.19 1nenA1 SER 440 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 1nenA1 SER 440 HB3 0.03 -0.10 0.01 -0.04 3.93 3.83 1nenA1 LEU 441 H 0.02 0.42 -0.39 -0.55 8.37 7.87 1nenA1 LEU 441 HA 0.06 -0.01 0.49 -0.75 4.35 4.13 1nenA1 LEU 441 HB2 0.03 0.25 0.09 -0.04 1.64 1.97 1nenA1 LEU 441 HB3 0.05 -0.09 0.11 -0.04 1.64 1.66 1nenA1 LEU 441 HG 0.02 0.18 -0.05 -0.04 1.64 1.75 1nenA1 LEU 441 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1nenA1 LEU 441 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.80 1nenA1 ASP 442 H 0.04 0.59 -0.46 -0.55 8.40 8.02 1nenA1 ASP 442 HA 0.04 0.00 0.37 -0.75 4.63 4.29 1nenA1 ASP 442 HB2 0.03 0.16 0.22 -0.04 2.71 3.08 1nenA1 ASP 442 HB3 0.02 -0.05 -0.01 -0.04 2.70 2.62 1nenA1 ARG 443 H 0.08 0.25 -0.04 -0.55 8.46 8.20 1nenA1 ARG 443 HA 0.11 0.06 0.37 -0.75 4.34 4.12 1nenA1 ARG 443 HB2 0.11 0.05 0.12 -0.04 1.90 2.14 1nenA1 ARG 443 HB3 0.18 0.00 -0.03 -0.04 1.80 1.91 1nenA1 ARG 443 HG2 0.35 -0.02 0.01 -0.04 1.67 1.97 1nenA1 ARG 443 HG3 0.15 0.01 0.06 -0.04 1.67 1.85 1nenA1 ARG 443 HD2 0.17 -0.03 0.01 -0.04 3.22 3.32 1nenA1 ARG 443 HD3 0.12 0.03 -0.01 -0.04 3.22 3.32 1nenA1 LEU 444 H 0.13 0.12 -0.47 -0.55 8.37 7.61 1nenA1 LEU 444 HA 0.20 0.02 0.39 -0.75 4.35 4.21 1nenA1 LEU 444 HB2 0.12 -0.06 0.03 -0.04 1.64 1.68 1nenA1 LEU 444 HB3 0.09 0.16 0.10 -0.04 1.64 1.95 1nenA1 LEU 444 HG 0.09 0.03 -0.30 -0.04 1.64 1.41 1nenA1 LEU 444 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1nenA1 LEU 444 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.86 1nenA1 ASN 445 H 0.08 0.63 0.05 -0.55 8.53 8.74 1nenA1 ASN 445 HA 0.07 -0.02 0.36 -0.75 4.76 4.42 1nenA1 ASN 445 HB2 0.04 0.05 0.11 -0.04 2.88 3.04 1nenA1 ASN 445 HB3 0.04 -0.06 0.01 -0.04 2.79 2.73 1nenA1 ASN 445 HD21 0.04 -0.06 -0.00 -0.04 7.03 6.97 1nenA1 ASN 445 HD22 0.05 -0.05 0.01 -0.04 7.74 7.71 1nenA1 ARG 446 H 0.06 0.64 -0.13 -0.55 8.46 8.47 1nenA1 ARG 446 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 1nenA1 ARG 446 HB2 -0.02 0.10 0.12 -0.04 1.90 2.05 1nenA1 ARG 446 HB3 -0.13 0.02 0.16 -0.04 1.80 1.80 1nenA1 ARG 446 HG2 -0.11 -0.05 0.05 -0.04 1.67 1.51 1nenA1 ARG 446 HG3 -0.10 -0.05 0.03 -0.04 1.67 1.51 1nenA1 ARG 446 HD2 -0.24 0.07 0.06 -0.04 3.22 3.07 1nenA1 ARG 446 HD3 -0.37 -0.05 0.02 -0.04 3.22 2.78 1nenA1 TRP 447 H 0.23 0.39 -0.03 -0.55 7.97 8.01 1nenA1 TRP 447 HA 0.00 0.06 0.32 -0.75 4.62 4.25 1nenA1 TRP 447 HB2 0.01 0.12 0.15 -0.04 3.23 3.47 1nenA1 TRP 447 HB3 -0.01 -0.08 -0.04 -0.04 3.23 3.07 1nenA1 TRP 447 HD1 0.02 0.26 0.04 -0.04 7.22 7.49 1nenA1 TRP 447 HE1 0.01 -0.06 -0.07 -0.04 10.20 10.05 1nenA1 TRP 447 HE3 -0.01 -0.01 -0.30 -0.04 7.59 7.24 1nenA1 TRP 447 HZ2 -0.00 -0.03 -0.04 -0.04 7.44 7.32 1nenA1 TRP 447 HZ3 -0.01 0.31 -0.22 -0.04 7.13 7.17 1nenA1 TRP 447 HH2 -0.01 -0.10 0.01 -0.04 7.19 7.04 1nenA1 ASN 448 H 0.19 0.41 -0.32 -0.55 8.53 8.27 1nenA1 ASN 448 HA 0.12 0.05 0.46 -0.75 4.76 4.63 1nenA1 ASN 448 HB2 0.08 0.07 0.10 -0.04 2.88 3.09 1nenA1 ASN 448 HB3 0.06 -0.07 0.05 -0.04 2.79 2.79 1nenA1 ASN 448 HD21 0.03 -0.08 -0.02 -0.04 7.03 6.91 1nenA1 ASN 448 HD22 0.06 0.04 -0.01 -0.04 7.74 7.80 1nenA1 ASN 449 H 0.06 0.56 -0.03 -0.55 8.53 8.57 1nenA1 ASN 449 HA 0.03 0.10 0.83 -0.75 4.76 4.97 1nenA1 ASN 449 HB2 0.01 0.05 0.07 -0.04 2.88 2.97 1nenA1 ASN 449 HB3 0.01 -0.11 0.10 -0.04 2.79 2.75 1nenA1 ASN 449 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.86 1nenA1 ASN 449 HD22 0.01 -0.04 -0.06 -0.04 7.74 7.61 1nenA1 ASN 450 H 0.04 0.47 -0.02 -0.55 8.53 8.46 1nenA1 ASN 450 HA -0.01 -0.07 0.68 -0.75 4.76 4.61 1nenA1 ASN 450 HB2 -0.06 0.11 0.17 -0.04 2.88 3.06 1nenA1 ASN 450 HB3 -0.07 -0.04 0.03 -0.04 2.79 2.66 1nenA1 ASN 450 HD21 -0.10 -0.06 0.02 -0.04 7.03 6.84 1nenA1 ASN 450 HD22 -0.14 0.06 0.02 -0.04 7.74 7.65 1nenA1 ARG 451 H 0.01 0.03 0.25 -0.55 8.46 8.20 1nenA1 ARG 451 HA 0.06 0.17 1.00 -0.75 4.34 4.81 1nenA1 ARG 451 HB2 0.02 -0.04 0.04 -0.04 1.90 1.89 1nenA1 ARG 451 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 1nenA1 ARG 451 HG2 0.05 0.23 -0.04 -0.04 1.67 1.87 1nenA1 ARG 451 HG3 0.04 0.04 -0.60 -0.04 1.67 1.11 1nenA1 ARG 451 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.10 1nenA1 ARG 451 HD3 0.03 -0.05 0.00 -0.04 3.22 3.15 1nenA1 ASN 452 H 0.00 0.03 0.17 -0.55 8.53 8.18 1nenA1 ASN 452 HA 0.01 0.16 0.70 -0.75 4.76 4.88 1nenA1 ASN 452 HB2 -0.00 0.01 0.08 -0.04 2.88 2.92 1nenA1 ASN 452 HB3 -0.00 0.01 0.17 -0.04 2.79 2.93 1nenA1 ASN 452 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 1nenA1 ASN 452 HD22 -0.00 0.02 0.08 -0.04 7.74 7.79 1nenA1 GLY 453 H 0.00 -0.05 -0.50 -0.55 8.43 7.34 1nenA1 GLY 453 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 1nenA1 GLY 453 HA3 -0.04 0.50 0.20 -0.51 4.01 4.17 1nenA1 GLU 454 H -0.03 0.34 -0.16 -0.55 8.60 8.19 1nenA1 GLU 454 HA 0.01 0.17 0.76 -0.75 4.29 4.47 1nenA1 GLU 454 HB2 -0.02 0.05 -0.04 -0.04 2.09 2.04 1nenA1 GLU 454 HB3 -0.02 0.03 -0.10 -0.04 1.99 1.86 1nenA1 GLU 454 HG2 0.01 0.00 -0.25 -0.04 2.34 2.06 1nenA1 GLU 454 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 1nenA1 ASP 455 H 0.02 0.15 0.12 -0.55 8.40 8.14 1nenA1 ASP 455 HA 0.06 0.18 0.49 -0.75 4.63 4.61 1nenA1 ASP 455 HB2 0.03 0.11 0.14 -0.04 2.71 2.94 1nenA1 ASP 455 HB3 0.02 -0.05 0.20 -0.04 2.70 2.83 1nenA1 PRO 456 HA 0.11 0.04 0.34 -0.51 4.44 4.42 1nenA1 PRO 456 HB2 0.07 -0.03 0.06 -0.04 2.28 2.34 1nenA1 PRO 456 HB3 0.19 0.06 0.10 -0.04 2.02 2.32 1nenA1 PRO 456 HG2 0.26 0.13 0.16 -0.04 2.03 2.54 1nenA1 PRO 456 HG3 0.42 0.08 0.17 -0.04 2.03 2.66 1nenA1 PRO 456 HD2 0.10 0.00 0.24 -0.04 3.68 3.98 1nenA1 PRO 456 HD3 0.15 0.33 0.46 -0.04 3.65 4.54 1nenA1 VAL 457 H 0.04 0.12 -0.29 -0.55 8.24 7.56 1nenA1 VAL 457 HA 0.02 0.09 0.33 -0.75 4.13 3.81 1nenA1 VAL 457 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 1nenA1 VAL 457 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 1nenA1 VAL 457 HG23 0.01 0.01 0.03 -0.04 0.95 0.95 1nenA1 ALA 458 H 0.02 0.29 -0.11 -0.55 8.40 8.06 1nenA1 ALA 458 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1nenA1 ALA 458 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1nenA1 ILE 459 H 0.02 0.22 -0.15 -0.55 8.25 7.80 1nenA1 ILE 459 HA 0.00 -0.00 0.32 -0.75 4.18 3.75 1nenA1 ILE 459 HB 0.05 0.12 0.07 -0.04 1.89 2.10 1nenA1 ILE 459 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 1nenA1 ILE 459 HG13 0.03 0.00 -0.10 -0.04 1.21 1.10 1nenA1 ILE 459 HG23 0.02 0.00 -0.10 -0.04 0.93 0.80 1nenA1 ILE 459 HD13 0.02 0.00 -0.19 -0.04 0.88 0.67 1nenA1 ARG 460 H 0.03 0.69 -0.25 -0.55 8.46 8.38 1nenA1 ARG 460 HA 0.02 0.02 0.38 -0.75 4.34 4.00 1nenA1 ARG 460 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 1nenA1 ARG 460 HB3 0.02 0.10 0.17 -0.04 1.80 2.05 1nenA1 ARG 460 HG2 0.02 0.03 -0.24 -0.04 1.67 1.43 1nenA1 ARG 460 HG3 0.02 -0.00 -0.02 -0.04 1.67 1.62 1nenA1 ARG 460 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1nenA1 ARG 460 HD3 0.02 0.01 -0.05 -0.04 3.22 3.17 1nenA1 LYS 461 H 0.01 0.88 0.10 -0.55 8.42 8.86 1nenA1 LYS 461 HA 0.01 -0.00 0.33 -0.75 4.32 3.91 1nenA1 LYS 461 HB2 0.01 -0.01 0.25 -0.04 1.87 2.08 1nenA1 LYS 461 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1nenA1 LYS 461 HG2 0.02 -0.03 0.06 -0.04 1.46 1.46 1nenA1 LYS 461 HG3 0.02 0.25 0.01 -0.04 1.46 1.69 1nenA1 LYS 461 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 1nenA1 LYS 461 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1nenA1 LYS 461 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1nenA1 LYS 461 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1nenA1 ALA 462 H 0.00 0.96 -0.01 -0.55 8.40 8.80 1nenA1 ALA 462 HA -0.01 -0.06 0.37 -0.75 4.34 3.89 1nenA1 ALA 462 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1nenA1 LEU 463 H -0.01 0.61 -0.09 -0.55 8.37 8.33 1nenA1 LEU 463 HA -0.05 -0.11 0.31 -0.75 4.35 3.75 1nenA1 LEU 463 HB2 -0.02 0.01 0.14 -0.04 1.64 1.72 1nenA1 LEU 463 HB3 -0.02 0.27 0.24 -0.04 1.64 2.09 1nenA1 LEU 463 HG -0.06 0.04 -0.22 -0.04 1.64 1.36 1nenA1 LEU 463 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.79 1nenA1 LEU 463 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 1nenA1 GLN 464 H -0.02 0.57 -0.25 -0.55 8.47 8.22 1nenA1 GLN 464 HA -0.12 0.21 0.17 -0.75 4.36 3.87 1nenA1 GLN 464 HB2 0.00 0.09 0.01 -0.04 2.15 2.20 1nenA1 GLN 464 HB3 -0.00 -0.16 -0.55 -0.04 2.02 1.26 1nenA1 GLN 464 HG2 -0.02 -0.04 -0.16 -0.04 2.40 2.14 1nenA1 GLN 464 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.30 1nenA1 GLN 464 HE21 0.04 -0.21 0.03 -0.04 6.97 6.79 1nenA1 GLN 464 HE22 0.03 1.08 0.15 -0.04 7.69 8.90 1nenA1 GLU 465 H 0.00 0.63 0.02 -0.55 8.60 8.70 1nenA1 GLU 465 HA 0.10 -0.06 0.41 -0.75 4.29 3.98 1nenA1 GLU 465 HB2 0.05 -0.04 0.10 -0.04 2.09 2.15 1nenA1 GLU 465 HB3 0.01 0.17 0.25 -0.04 1.99 2.39 1nenA1 GLU 465 HG2 -0.03 -0.01 -0.24 -0.04 2.34 2.01 1nenA1 GLU 465 HG3 -0.01 -0.06 -0.11 -0.04 2.34 2.12 1nenA1 CYS 466 H 0.00 0.60 -0.04 -0.55 8.50 8.52 1nenA1 CYS 466 HA 0.05 -0.06 0.39 -0.75 4.58 4.20 1nenA1 CYS 466 HB2 0.02 -0.06 0.04 -0.04 2.97 2.93 1nenA1 CYS 466 HB3 -0.00 0.22 0.06 -0.04 2.97 3.21 1nenA1 MET 467 H -0.07 0.55 -0.16 -0.55 8.47 8.24 1nenA1 MET 467 HA 0.12 -0.09 0.33 -0.75 4.52 4.13 1nenA1 MET 467 HB2 -0.53 0.35 0.26 -0.04 2.15 2.18 1nenA1 MET 467 HB3 -0.80 -0.11 0.07 -0.04 2.03 1.14 1nenA1 MET 467 HG2 -0.20 0.39 0.20 -0.04 2.63 2.98 1nenA1 MET 467 HG3 -0.34 -0.02 0.11 -0.04 2.56 2.27 1nenA1 MET 467 HE3 -0.57 0.00 0.06 -0.04 2.10 1.55 1nenA1 GLN 468 H -0.06 0.49 -0.25 -0.55 8.47 8.11 1nenA1 GLN 468 HA 0.00 -0.02 0.42 -0.75 4.36 4.01 1nenA1 GLN 468 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1nenA1 GLN 468 HB3 0.12 0.11 0.22 -0.04 2.02 2.42 1nenA1 GLN 468 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 1nenA1 GLN 468 HG3 -0.09 0.04 -0.04 -0.04 2.39 2.26 1nenA1 GLN 468 HE21 0.33 -0.02 0.10 -0.04 6.97 7.34 1nenA1 GLN 468 HE22 0.11 0.04 0.11 -0.04 7.69 7.91 1nenA1 HIS 469 H 0.24 0.55 0.00 -0.55 8.41 8.65 1nenA1 HIS 469 HA 0.02 0.09 0.60 -0.75 4.63 4.59 1nenA1 HIS 469 HB2 0.01 0.03 0.16 -0.04 3.26 3.43 1nenA1 HIS 469 HB3 0.00 -0.06 -0.00 -0.04 3.20 3.10 1nenA1 HIS 469 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 1nenA1 HIS 469 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 1nenA1 ASN 470 H 0.12 0.69 0.15 -0.55 8.53 8.95 1nenA1 ASN 470 HA -0.12 0.04 0.59 -0.75 4.76 4.51 1nenA1 ASN 470 HB2 -0.14 0.09 -0.04 -0.04 2.88 2.75 1nenA1 ASN 470 HB3 -0.42 -0.14 -0.11 -0.04 2.79 2.07 1nenA1 ASN 470 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1nenA1 ASN 470 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.60 1nenA1 PHE 471 H 0.16 0.40 -0.37 -0.55 8.34 7.98 1nenA1 PHE 471 HA 0.06 0.10 0.80 -0.75 4.62 4.83 1nenA1 PHE 471 HB2 -0.11 0.16 0.19 -0.04 3.15 3.35 1nenA1 PHE 471 HB3 0.03 -0.02 0.15 -0.04 3.06 3.18 1nenA1 PHE 471 HD2 -0.01 0.06 -0.07 -0.04 7.28 7.23 1nenA1 PHE 471 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 1nenA1 PHE 471 HZ 0.04 -0.03 -0.06 -0.04 7.32 7.23 1nenA1 SER 472 H 0.03 0.14 -0.30 -0.55 8.46 7.79 1nenA1 SER 472 HA 0.04 0.11 0.65 -0.75 4.49 4.53 1nenA1 SER 472 HB2 -0.02 0.41 0.23 -0.04 3.95 4.53 1nenA1 SER 472 HB3 -0.02 0.11 0.14 -0.04 3.93 4.13 1nenA1 VAL 473 H -0.44 0.10 0.15 -0.55 8.24 7.50 1nenA1 VAL 473 HA -0.59 0.08 0.42 -0.75 4.13 3.29 1nenA1 VAL 473 HB -0.37 -0.04 0.12 -0.04 2.12 1.79 1nenA1 VAL 473 HG13 -0.71 -0.01 -0.09 -0.04 0.97 0.12 1nenA1 VAL 473 HG23 -0.58 -0.01 0.05 -0.04 0.95 0.37 1nenA1 PHE 474 H -0.02 0.08 -0.07 -0.55 8.34 7.77 1nenA1 PHE 474 HA -0.18 0.31 0.94 -0.75 4.62 4.93 1nenA1 PHE 474 HB2 0.07 -0.05 0.09 -0.04 3.15 3.23 1nenA1 PHE 474 HB3 0.01 -0.03 -0.01 -0.04 3.06 2.98 1nenA1 PHE 474 HD2 -0.28 0.03 -0.05 -0.04 7.28 6.93 1nenA1 PHE 474 HE2 -0.11 0.01 -0.07 -0.04 7.38 7.17 1nenA1 PHE 474 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 1nenA1 ARG 475 H 0.05 0.65 0.40 -0.55 8.46 9.01 1nenA1 ARG 475 HA 0.08 0.11 0.65 -0.75 4.34 4.42 1nenA1 ARG 475 HB2 -0.06 -0.09 0.18 -0.04 1.90 1.89 1nenA1 ARG 475 HB3 -0.01 0.10 -0.07 -0.04 1.80 1.78 1nenA1 ARG 475 HG2 0.08 0.06 -0.02 -0.04 1.67 1.75 1nenA1 ARG 475 HG3 0.13 -0.05 -0.10 -0.04 1.67 1.62 1nenA1 ARG 475 HD2 0.14 -0.07 -0.02 -0.04 3.22 3.23 1nenA1 ARG 475 HD3 0.11 0.39 -0.27 -0.04 3.22 3.41 1nenA1 GLU 476 H 0.01 0.27 0.26 -0.55 8.60 8.60 1nenA1 GLU 476 HA 0.12 0.13 0.69 -0.75 4.29 4.48 1nenA1 GLU 476 HB2 0.11 -0.03 0.14 -0.04 2.09 2.27 1nenA1 GLU 476 HB3 0.17 0.08 -0.10 -0.04 1.99 2.10 1nenA1 GLU 476 HG2 0.06 0.04 0.08 -0.04 2.34 2.47 1nenA1 GLU 476 HG3 0.05 -0.18 -0.09 -0.04 2.34 2.08 1nenA1 GLY 477 H 0.16 0.20 0.16 -0.55 8.43 8.41 1nenA1 GLY 477 HA2 0.09 0.15 0.34 -0.51 4.01 4.09 1nenA1 GLY 477 HA3 0.13 0.09 0.34 -0.51 4.01 4.06 1nenA1 ASP 478 H 0.06 0.09 -0.12 -0.55 8.40 7.87 1nenA1 ASP 478 HA 0.03 0.06 0.41 -0.75 4.63 4.38 1nenA1 ASP 478 HB2 0.01 0.05 -0.00 -0.04 2.71 2.73 1nenA1 ASP 478 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 1nenA1 ALA 479 H 0.00 0.29 -0.13 -0.55 8.40 8.02 1nenA1 ALA 479 HA -0.04 0.01 0.44 -0.75 4.34 4.00 1nenA1 ALA 479 HB3 -0.09 0.02 0.25 -0.04 1.41 1.55 1nenA1 MET 480 H -0.14 0.27 0.01 -0.55 8.47 8.07 1nenA1 MET 480 HA -0.36 0.03 0.29 -0.75 4.52 3.73 1nenA1 MET 480 HB2 0.03 0.05 0.07 -0.04 2.15 2.25 1nenA1 MET 480 HB3 0.13 -0.01 -0.09 -0.04 2.03 2.01 1nenA1 MET 480 HG2 0.14 0.03 -0.17 -0.04 2.63 2.58 1nenA1 MET 480 HG3 -0.06 0.02 -0.03 -0.04 2.56 2.44 1nenA1 MET 480 HE3 0.12 0.03 -0.25 -0.04 2.10 1.96 1nenA1 ALA 481 H 0.03 0.62 -0.31 -0.55 8.40 8.19 1nenA1 ALA 481 HA 0.08 -0.04 0.29 -0.75 4.34 3.91 1nenA1 ALA 481 HB3 0.04 0.08 0.09 -0.04 1.41 1.58 1nenA1 LYS 482 H 0.02 0.56 0.03 -0.55 8.42 8.47 1nenA1 LYS 482 HA 0.03 -0.03 0.47 -0.75 4.32 4.03 1nenA1 LYS 482 HB2 0.00 0.11 0.27 -0.04 1.87 2.22 1nenA1 LYS 482 HB3 0.01 -0.08 0.06 -0.04 1.79 1.73 1nenA1 LYS 482 HG2 0.01 0.22 0.17 -0.04 1.46 1.82 1nenA1 LYS 482 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 1nenA1 LYS 482 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1nenA1 LYS 482 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 1nenA1 LYS 482 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1nenA1 LYS 482 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1nenA1 GLY 483 H 0.03 0.52 0.02 -0.55 8.43 8.45 1nenA1 GLY 483 HA2 0.10 -0.06 0.40 -0.51 4.01 3.94 1nenA1 GLY 483 HA3 0.23 0.07 0.27 -0.51 4.01 4.07 1nenA1 LEU 484 H 0.20 1.22 -0.01 -0.55 8.37 9.24 1nenA1 LEU 484 HA 0.21 -0.05 0.32 -0.75 4.35 4.08 1nenA1 LEU 484 HB2 0.14 0.20 0.03 -0.04 1.64 1.97 1nenA1 LEU 484 HB3 0.17 -0.07 -0.06 -0.04 1.64 1.64 1nenA1 LEU 484 HG 0.37 0.01 -0.07 -0.04 1.64 1.91 1nenA1 LEU 484 HD13 0.16 -0.03 -0.34 -0.04 0.93 0.68 1nenA1 LEU 484 HD23 0.21 -0.03 -0.25 -0.04 0.89 0.77 1nenA1 GLU 485 H 0.08 0.46 -0.48 -0.55 8.60 8.11 1nenA1 GLU 485 HA 0.04 0.03 0.61 -0.75 4.29 4.21 1nenA1 GLU 485 HB2 0.03 0.18 0.22 -0.04 2.09 2.48 1nenA1 GLU 485 HB3 0.02 -0.10 0.03 -0.04 1.99 1.89 1nenA1 GLU 485 HG2 0.05 0.37 0.08 -0.04 2.34 2.80 1nenA1 GLU 485 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 1nenA1 GLN 486 H 0.03 0.63 0.19 -0.55 8.47 8.78 1nenA1 GLN 486 HA -0.01 -0.03 0.40 -0.75 4.36 3.97 1nenA1 GLN 486 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 1nenA1 GLN 486 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.94 1nenA1 GLN 486 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1nenA1 GLN 486 HG3 0.03 0.42 -0.04 -0.04 2.39 2.76 1nenA1 GLN 486 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1nenA1 GLN 486 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 1nenA1 LEU 487 H 0.00 0.81 -0.20 -0.55 8.37 8.43 1nenA1 LEU 487 HA -0.10 -0.04 0.33 -0.75 4.35 3.79 1nenA1 LEU 487 HB2 -0.05 0.21 0.04 -0.04 1.64 1.80 1nenA1 LEU 487 HB3 -0.34 -0.03 -0.08 -0.04 1.64 1.15 1nenA1 LEU 487 HG -0.11 -0.03 -0.06 -0.04 1.64 1.40 1nenA1 LEU 487 HD13 0.00 0.06 -0.07 -0.04 0.93 0.88 1nenA1 LEU 487 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.70 1nenA1 LYS 488 H -0.10 0.39 -0.18 -0.55 8.42 7.97 1nenA1 LYS 488 HA -0.22 0.00 0.35 -0.75 4.32 3.70 1nenA1 LYS 488 HB2 -0.03 0.14 0.18 -0.04 1.87 2.12 1nenA1 LYS 488 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.68 1nenA1 LYS 488 HG2 0.00 -0.05 0.07 -0.04 1.46 1.45 1nenA1 LYS 488 HG3 0.02 0.30 0.23 -0.04 1.46 1.97 1nenA1 LYS 488 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 1nenA1 LYS 488 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 1nenA1 LYS 488 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 1nenA1 LYS 488 HE3 0.15 -0.02 -0.01 -0.04 2.99 3.07 1nenA1 VAL 489 H -0.05 0.53 -0.20 -0.55 8.24 7.97 1nenA1 VAL 489 HA -0.04 -0.03 0.36 -0.75 4.13 3.67 1nenA1 VAL 489 HB -0.03 0.30 0.25 -0.04 2.12 2.60 1nenA1 VAL 489 HG13 -0.02 -0.04 -0.05 -0.04 0.97 0.81 1nenA1 VAL 489 HG23 -0.02 0.09 0.05 -0.04 0.95 1.04 1nenA1 ILE 490 H -0.06 0.62 -0.01 -0.55 8.25 8.25 1nenA1 ILE 490 HA -0.04 -0.06 0.45 -0.75 4.18 3.78 1nenA1 ILE 490 HB -0.08 0.13 0.14 -0.04 1.89 2.03 1nenA1 ILE 490 HG12 -0.03 -0.09 -0.00 -0.04 1.49 1.33 1nenA1 ILE 490 HG13 -0.04 0.29 0.04 -0.04 1.21 1.46 1nenA1 ILE 490 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1nenA1 ILE 490 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1nenA1 ARG 491 H -0.13 0.99 0.01 -0.55 8.46 8.78 1nenA1 ARG 491 HA -0.08 -0.04 0.35 -0.75 4.34 3.82 1nenA1 ARG 491 HB2 -0.25 0.00 0.03 -0.04 1.90 1.63 1nenA1 ARG 491 HB3 -0.16 0.10 0.08 -0.04 1.80 1.78 1nenA1 ARG 491 HG2 -0.06 0.01 -0.13 -0.04 1.67 1.45 1nenA1 ARG 491 HG3 -0.06 -0.06 0.04 -0.04 1.67 1.54 1nenA1 ARG 491 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1nenA1 ARG 491 HD3 -0.30 -0.02 -0.08 -0.04 3.22 2.78 1nenA1 GLU 492 H -0.07 0.53 -0.29 -0.55 8.60 8.23 1nenA1 GLU 492 HA -0.05 0.05 0.53 -0.75 4.29 4.06 1nenA1 GLU 492 HB2 -0.04 0.19 0.18 -0.04 2.09 2.38 1nenA1 GLU 492 HB3 -0.04 -0.07 -0.02 -0.04 1.99 1.82 1nenA1 GLU 492 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 1nenA1 GLU 492 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1nenA1 ARG 493 H -0.05 0.45 -0.04 -0.55 8.46 8.27 1nenA1 ARG 493 HA -0.05 -0.02 0.40 -0.75 4.34 3.92 1nenA1 ARG 493 HB2 -0.04 0.12 0.17 -0.04 1.90 2.12 1nenA1 ARG 493 HB3 -0.04 0.26 0.32 -0.04 1.80 2.31 1nenA1 ARG 493 HG2 -0.02 -0.05 -0.16 -0.04 1.67 1.39 1nenA1 ARG 493 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.56 1nenA1 ARG 493 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.13 1nenA1 ARG 493 HD3 -0.02 0.01 0.00 -0.04 3.22 3.16 1nenA1 LEU 494 H -0.05 0.81 -0.07 -0.55 8.37 8.52 1nenA1 LEU 494 HA -0.06 -0.08 0.34 -0.75 4.35 3.80 1nenA1 LEU 494 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 1nenA1 LEU 494 HB3 -0.05 0.22 0.04 -0.04 1.64 1.81 1nenA1 LEU 494 HG -0.03 0.03 -0.12 -0.04 1.64 1.48 1nenA1 LEU 494 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.01 1nenA1 LEU 494 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1nenA1 LYS 495 H -0.10 0.38 -0.74 -0.55 8.42 7.41 1nenA1 LYS 495 HA -0.21 0.03 0.49 -0.75 4.32 3.87 1nenA1 LYS 495 HB2 -0.09 0.23 0.12 -0.04 1.87 2.08 1nenA1 LYS 495 HB3 -0.11 -0.10 0.12 -0.04 1.79 1.66 1nenA1 LYS 495 HG2 -0.08 -0.08 0.06 -0.04 1.46 1.32 1nenA1 LYS 495 HG3 -0.07 0.33 0.26 -0.04 1.46 1.94 1nenA1 LYS 495 HD2 -0.05 -0.03 0.09 -0.04 1.69 1.66 1nenA1 LYS 495 HD3 -0.05 -0.07 0.04 -0.04 1.68 1.56 1nenA1 LYS 495 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1nenA1 LYS 495 HE3 -0.04 0.03 -0.13 -0.04 2.99 2.81 1nenA1 ASN 496 H -0.13 0.55 -0.18 -0.55 8.53 8.22 1nenA1 ASN 496 HA -0.15 0.19 0.89 -0.75 4.76 4.94 1nenA1 ASN 496 HB2 -0.08 0.01 -0.00 -0.04 2.88 2.77 1nenA1 ASN 496 HB3 -0.07 0.01 0.07 -0.04 2.79 2.76 1nenA1 ASN 496 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.94 1nenA1 ASN 496 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 1nenA1 ALA 497 H -0.24 0.22 -0.28 -0.55 8.40 7.55 1nenA1 ALA 497 HA -0.04 0.02 0.46 -0.75 4.34 4.03 1nenA1 ALA 497 HB3 -0.19 -0.01 0.10 -0.04 1.41 1.28 1nenA1 ARG 498 H 0.11 0.42 0.12 -0.55 8.46 8.55 1nenA1 ARG 498 HA 0.08 0.38 0.83 -0.75 4.34 4.88 1nenA1 ARG 498 HB2 0.08 0.08 -0.13 -0.04 1.90 1.89 1nenA1 ARG 498 HB3 0.03 -0.22 -0.43 -0.04 1.80 1.15 1nenA1 ARG 498 HG2 0.08 0.02 -0.54 -0.04 1.67 1.18 1nenA1 ARG 498 HG3 0.10 -0.13 -0.41 -0.04 1.67 1.19 1nenA1 ARG 498 HD2 0.04 0.07 -0.16 -0.04 3.22 3.14 1nenA1 ARG 498 HD3 0.03 0.23 -0.37 -0.04 3.22 3.07 1nenA1 LEU 499 H 0.18 0.56 0.23 -0.55 8.37 8.79 1nenA1 LEU 499 HA 0.14 -0.03 0.85 -0.75 4.35 4.55 1nenA1 LEU 499 HB2 0.36 -0.03 -0.06 -0.04 1.64 1.87 1nenA1 LEU 499 HB3 0.20 0.32 0.13 -0.04 1.64 2.25 1nenA1 LEU 499 HG 0.02 0.06 -0.36 -0.04 1.64 1.33 1nenA1 LEU 499 HD13 -0.14 -0.09 -0.03 -0.04 0.93 0.62 1nenA1 LEU 499 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1nenA1 ASP 500 H 0.04 0.04 0.07 -0.55 8.40 8.00 1nenA1 ASP 500 HA 0.03 0.20 0.59 -0.75 4.63 4.70 1nenA1 ASP 500 HB2 0.01 -0.10 0.14 -0.04 2.71 2.73 1nenA1 ASP 500 HB3 0.01 -0.00 -0.00 -0.04 2.70 2.66 1nenA1 ASP 501 H -0.01 -0.02 0.04 -0.55 8.40 7.86 1nenA1 ASP 501 HA -0.00 0.12 0.66 -0.75 4.63 4.65 1nenA1 ASP 501 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 1nenA1 ASP 501 HB3 -0.04 -0.10 0.13 -0.04 2.70 2.65 1nenA1 THR 502 H 0.00 0.14 0.14 -0.55 8.28 8.02 1nenA1 THR 502 HA 0.00 0.24 0.84 -0.75 4.39 4.72 1nenA1 THR 502 HB 0.02 -0.00 0.22 -0.04 4.32 4.51 1nenA1 THR 502 HG23 0.03 0.04 -0.10 -0.04 1.22 1.15 1nenA1 SER 503 H -0.01 -0.06 -0.20 -0.55 8.46 7.64 1nenA1 SER 503 HA 0.00 0.13 0.49 -0.75 4.49 4.36 1nenA1 SER 503 HB2 -0.00 0.04 -0.15 -0.04 3.95 3.78 1nenA1 SER 503 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 1nenA1 SER 504 H 0.00 -0.02 0.10 -0.55 8.46 8.00 1nenA1 SER 504 HA -0.02 0.22 0.88 -0.75 4.49 4.82 1nenA1 SER 504 HB2 0.00 -0.16 0.18 -0.04 3.95 3.94 1nenA1 SER 504 HB3 -0.01 0.40 0.16 -0.04 3.93 4.44 1nenA1 GLU 505 H 0.01 -0.04 0.13 -0.55 8.60 8.15 1nenA1 GLU 505 HA 0.04 0.34 0.55 -0.75 4.29 4.46 1nenA1 GLU 505 HB2 0.03 -0.08 0.22 -0.04 2.09 2.21 1nenA1 GLU 505 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1nenA1 GLU 505 HG2 0.01 -0.06 0.15 -0.04 2.34 2.40 1nenA1 GLU 505 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 1nenA1 PHE 506 H 0.06 0.59 0.38 -0.55 8.34 8.83 1nenA1 PHE 506 HA -0.07 0.15 0.34 -0.75 4.62 4.29 1nenA1 PHE 506 HB2 -0.04 -0.03 -0.26 -0.04 3.15 2.77 1nenA1 PHE 506 HB3 -0.04 -0.03 0.21 -0.04 3.06 3.16 1nenA1 PHE 506 HD2 -0.05 -0.02 -0.07 -0.04 7.28 7.09 1nenA1 PHE 506 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.22 1nenA1 PHE 506 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.20 1nenA1 ASN 507 H -0.16 0.29 -0.06 -0.55 8.53 8.05 1nenA1 ASN 507 HA -0.02 0.16 0.75 -0.75 4.76 4.89 1nenA1 ASN 507 HB2 -0.06 0.20 -0.27 -0.04 2.88 2.71 1nenA1 ASN 507 HB3 -0.12 -0.02 0.11 -0.04 2.79 2.72 1nenA1 ASN 507 HD21 -0.04 -0.06 -0.40 -0.04 7.03 6.50 1nenA1 ASN 507 HD22 -0.04 0.28 -0.26 -0.04 7.74 7.69 1nenA1 THR 508 H -0.00 0.34 0.03 -0.55 8.28 8.09 1nenA1 THR 508 HA -0.14 0.08 0.30 -0.75 4.39 3.87 1nenA1 THR 508 HB -0.03 -0.01 0.03 -0.04 4.32 4.26 1nenA1 THR 508 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 1nenA1 GLN 509 H -0.08 0.09 -0.18 -0.55 8.47 7.75 1nenA1 GLN 509 HA -0.13 0.08 0.38 -0.75 4.36 3.94 1nenA1 GLN 509 HB2 -0.07 0.00 0.13 -0.04 2.15 2.17 1nenA1 GLN 509 HB3 -0.10 0.04 0.10 -0.04 2.02 2.02 1nenA1 GLN 509 HG2 -0.05 -0.09 0.07 -0.04 2.40 2.29 1nenA1 GLN 509 HG3 -0.13 0.06 -0.02 -0.04 2.39 2.26 1nenA1 GLN 509 HE21 -0.06 0.03 -0.00 -0.04 6.97 6.89 1nenA1 GLN 509 HE22 -0.12 -0.01 0.04 -0.04 7.69 7.56 1nenA1 ARG 510 H -0.16 0.12 -0.12 -0.55 8.46 7.74 1nenA1 ARG 510 HA -0.32 0.09 0.33 -0.75 4.34 3.68 1nenA1 ARG 510 HB2 -0.13 0.06 0.09 -0.04 1.90 1.88 1nenA1 ARG 510 HB3 -0.19 0.04 0.07 -0.04 1.80 1.67 1nenA1 ARG 510 HG2 -0.18 -0.05 -0.17 -0.04 1.67 1.22 1nenA1 ARG 510 HG3 -0.16 0.03 0.01 -0.04 1.67 1.51 1nenA1 ARG 510 HD2 -0.08 -0.02 -0.04 -0.04 3.22 3.04 1nenA1 ARG 510 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.13 1nenA1 VAL 511 H -0.28 0.35 -0.32 -0.55 8.24 7.44 1nenA1 VAL 511 HA -0.60 0.02 0.33 -0.75 4.13 3.12 1nenA1 VAL 511 HB -0.29 0.15 0.11 -0.04 2.12 2.04 1nenA1 VAL 511 HG13 -0.52 -0.02 -0.16 -0.04 0.97 0.23 1nenA1 VAL 511 HG23 -0.36 0.02 -0.01 -0.04 0.95 0.55 1nenA1 GLU 512 H -0.25 0.55 0.01 -0.55 8.60 8.35 1nenA1 GLU 512 HA -0.17 0.00 0.44 -0.75 4.29 3.80 1nenA1 GLU 512 HB2 -0.17 0.05 0.18 -0.04 2.09 2.11 1nenA1 GLU 512 HB3 -0.12 -0.04 0.03 -0.04 1.99 1.82 1nenA1 GLU 512 HG2 -0.10 -0.03 0.04 -0.04 2.34 2.20 1nenA1 GLU 512 HG3 -0.13 0.28 0.09 -0.04 2.34 2.54 1nenA1 CYS 513 H -0.41 0.74 -0.11 -0.55 8.50 8.16 1nenA1 CYS 513 HA -0.44 -0.02 0.42 -0.75 4.58 3.79 1nenA1 CYS 513 HB2 -1.06 0.20 0.21 -0.04 2.97 2.28 1nenA1 CYS 513 HB3 -2.96 0.02 -0.02 -0.04 2.97 -0.03 1nenA1 LEU 514 H -0.60 0.66 0.05 -0.55 8.37 7.93 1nenA1 LEU 514 HA -0.10 0.01 0.38 -0.75 4.35 3.88 1nenA1 LEU 514 HB2 -0.38 0.11 0.11 -0.04 1.64 1.44 1nenA1 LEU 514 HB3 0.15 -0.04 0.01 -0.04 1.64 1.71 1nenA1 LEU 514 HG -0.46 0.07 0.07 -0.04 1.64 1.28 1nenA1 LEU 514 HD13 -0.19 -0.03 -0.21 -0.04 0.93 0.46 1nenA1 LEU 514 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1nenA1 GLU 515 H -0.20 0.39 -0.55 -0.55 8.60 7.70 1nenA1 GLU 515 HA 0.12 -0.02 0.51 -0.75 4.29 4.15 1nenA1 GLU 515 HB2 -0.07 0.24 0.15 -0.04 2.09 2.37 1nenA1 GLU 515 HB3 0.02 -0.11 0.07 -0.04 1.99 1.94 1nenA1 GLU 515 HG2 0.10 -0.12 0.03 -0.04 2.34 2.31 1nenA1 GLU 515 HG3 -0.26 0.55 0.07 -0.04 2.34 2.66 1nenA1 LEU 516 H -0.05 0.52 -0.10 -0.55 8.37 8.20 1nenA1 LEU 516 HA 0.05 -0.02 0.44 -0.75 4.35 4.06 1nenA1 LEU 516 HB2 0.03 0.00 0.21 -0.04 1.64 1.84 1nenA1 LEU 516 HB3 0.21 0.19 0.24 -0.04 1.64 2.23 1nenA1 LEU 516 HG 0.16 -0.01 -0.17 -0.04 1.64 1.58 1nenA1 LEU 516 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 1nenA1 LEU 516 HD23 0.19 -0.01 0.01 -0.04 0.89 1.03 1nenA1 ASP 517 H 0.21 0.39 -0.13 -0.55 8.40 8.33 1nenA1 ASP 517 HA 0.15 0.02 0.34 -0.75 4.63 4.39 1nenA1 ASP 517 HB2 0.19 0.18 0.12 -0.04 2.71 3.15 1nenA1 ASP 517 HB3 0.16 -0.04 0.02 -0.04 2.70 2.80 1nenA1 ASN 518 H 0.11 0.29 -0.35 -0.55 8.53 8.03 1nenA1 ASN 518 HA 0.07 -0.08 0.44 -0.75 4.76 4.44 1nenA1 ASN 518 HB2 0.07 0.25 0.13 -0.04 2.88 3.29 1nenA1 ASN 518 HB3 0.05 0.02 -0.14 -0.04 2.79 2.69 1nenA1 ASN 518 HD21 0.13 0.07 0.09 -0.04 7.03 7.27 1nenA1 ASN 518 HD22 0.15 -0.06 0.12 -0.04 7.74 7.91 1nenA1 LEU 519 H 0.06 0.54 -0.05 -0.55 8.37 8.37 1nenA1 LEU 519 HA 0.03 -0.06 0.34 -0.75 4.35 3.91 1nenA1 LEU 519 HB2 0.04 0.20 0.22 -0.04 1.64 2.06 1nenA1 LEU 519 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.53 1nenA1 LEU 519 HG 0.03 0.10 0.05 -0.04 1.64 1.78 1nenA1 LEU 519 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 1nenA1 LEU 519 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1nenA1 MET 520 H 0.05 0.59 -0.32 -0.55 8.47 8.24 1nenA1 MET 520 HA -0.01 -0.00 0.43 -0.75 4.52 4.18 1nenA1 MET 520 HB2 0.03 -0.00 0.04 -0.04 2.15 2.18 1nenA1 MET 520 HB3 0.05 0.18 0.24 -0.04 2.03 2.45 1nenA1 MET 520 HG2 -0.02 0.02 -0.02 -0.04 2.63 2.57 1nenA1 MET 520 HG3 -0.02 -0.01 -0.16 -0.04 2.56 2.33 1nenA1 MET 520 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 1nenA1 GLU 521 H 0.06 0.64 0.14 -0.55 8.60 8.90 1nenA1 GLU 521 HA 0.13 0.00 0.35 -0.75 4.29 4.02 1nenA1 GLU 521 HB2 0.06 0.01 0.12 -0.04 2.09 2.25 1nenA1 GLU 521 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 1nenA1 GLU 521 HG2 0.08 0.11 0.09 -0.04 2.34 2.58 1nenA1 GLU 521 HG3 0.08 -0.00 0.04 -0.04 2.34 2.42 1nenA1 THR 522 H 0.04 0.66 -0.42 -0.55 8.28 8.00 1nenA1 THR 522 HA 0.00 -0.04 0.37 -0.75 4.39 3.97 1nenA1 THR 522 HB 0.04 0.14 0.11 -0.04 4.32 4.57 1nenA1 THR 522 HG23 0.15 -0.04 -0.19 -0.04 1.22 1.10 1nenA1 ALA 523 H -0.01 0.67 0.03 -0.55 8.40 8.54 1nenA1 ALA 523 HA -0.14 -0.01 0.38 -0.75 4.34 3.81 1nenA1 ALA 523 HB3 -0.13 0.02 0.13 -0.04 1.41 1.39 1nenA1 TYR 524 H 0.06 0.66 -0.29 -0.55 8.29 8.18 1nenA1 TYR 524 HA -0.13 -0.03 0.33 -0.75 4.56 3.97 1nenA1 TYR 524 HB2 -0.06 0.15 0.04 -0.04 3.06 3.15 1nenA1 TYR 524 HB3 -0.10 0.05 0.11 -0.04 2.98 3.01 1nenA1 TYR 524 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.09 1nenA1 TYR 524 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 1nenA1 ALA 525 H -0.19 0.57 -0.03 -0.55 8.40 8.21 1nenA1 ALA 525 HA -1.04 -0.06 0.30 -0.75 4.34 2.79 1nenA1 ALA 525 HB3 -0.63 0.01 0.06 -0.04 1.41 0.82 1nenA1 THR 526 H -0.11 0.58 -0.37 -0.55 8.28 7.83 1nenA1 THR 526 HA 0.05 0.25 0.30 -0.75 4.39 4.23 1nenA1 THR 526 HB -0.22 0.27 0.20 -0.04 4.32 4.53 1nenA1 THR 526 HG23 0.03 -0.02 -0.02 -0.04 1.22 1.17 1nenA1 ALA 527 H -0.23 0.62 -0.11 -0.55 8.40 8.13 1nenA1 ALA 527 HA -0.10 -0.02 0.42 -0.75 4.34 3.90 1nenA1 ALA 527 HB3 -0.18 0.02 0.08 -0.04 1.41 1.29 1nenA1 VAL 528 H -0.05 0.50 0.04 -0.55 8.24 8.19 1nenA1 VAL 528 HA 0.09 -0.02 0.32 -0.75 4.13 3.75 1nenA1 VAL 528 HB -0.02 0.08 -0.00 -0.04 2.12 2.14 1nenA1 VAL 528 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 1nenA1 VAL 528 HG23 -0.19 0.02 -0.02 -0.04 0.95 0.73 1nenA1 SER 529 H 0.02 0.41 -0.78 -0.55 8.46 7.56 1nenA1 SER 529 HA 0.18 0.01 0.45 -0.75 4.49 4.37 1nenA1 SER 529 HB2 0.02 0.12 -0.06 -0.04 3.95 3.99 1nenA1 SER 529 HB3 0.03 -0.21 -0.09 -0.04 3.93 3.63 1nenA1 ALA 530 H 0.08 0.67 0.18 -0.55 8.40 8.78 1nenA1 ALA 530 HA -0.13 -0.06 0.35 -0.75 4.34 3.74 1nenA1 ALA 530 HB3 0.34 0.01 0.13 -0.04 1.41 1.85 1nenA1 ASN 531 H 0.21 0.64 -0.25 -0.55 8.53 8.58 1nenA1 ASN 531 HA 0.12 -0.08 0.34 -0.75 4.76 4.39 1nenA1 ASN 531 HB2 0.19 -0.04 -0.03 -0.04 2.88 2.95 1nenA1 ASN 531 HB3 0.15 0.03 0.02 -0.04 2.79 2.95 1nenA1 ASN 531 HD21 0.10 -0.06 -0.11 -0.04 7.03 6.91 1nenA1 ASN 531 HD22 0.10 0.05 -0.11 -0.04 7.74 7.75 1nenA1 PHE 532 H 0.22 0.30 -0.15 -0.55 8.34 8.14 1nenA1 PHE 532 HA -0.01 -0.09 0.31 -0.75 4.62 4.08 1nenA1 PHE 532 HB2 0.01 0.21 0.24 -0.04 3.15 3.56 1nenA1 PHE 532 HB3 -0.10 0.10 0.19 -0.04 3.06 3.21 1nenA1 PHE 532 HD2 0.06 -0.02 0.02 -0.04 7.28 7.30 1nenA1 PHE 532 HE2 0.28 0.00 -0.16 -0.04 7.38 7.47 1nenA1 PHE 532 HZ 0.32 -0.01 -0.09 -0.04 7.32 7.50 1nenA1 ARG 533 H -0.24 0.39 -0.23 -0.55 8.46 7.83 1nenA1 ARG 533 HA -1.78 -0.08 0.43 -0.75 4.34 2.15 1nenA1 ARG 533 HB2 -0.51 -0.02 0.07 -0.04 1.90 1.40 1nenA1 ARG 533 HB3 -0.04 0.08 0.10 -0.04 1.80 1.90 1nenA1 ARG 533 HG2 -0.65 -0.06 -0.12 -0.04 1.67 0.80 1nenA1 ARG 533 HG3 -1.21 -0.03 0.03 -0.04 1.67 0.42 1nenA1 ARG 533 HD2 -0.24 -0.06 -0.00 -0.04 3.22 2.88 1nenA1 ARG 533 HD3 0.10 0.03 -0.02 -0.04 3.22 3.28 1nenA1 THR 534 H -1.72 0.08 0.18 -0.55 8.28 6.27 1nenA1 THR 534 HA -0.94 0.17 0.71 -0.75 4.39 3.57 1nenA1 THR 534 HB 1.03 -0.07 0.22 -0.04 4.32 5.46 1nenA1 THR 534 HG23 -0.14 -0.03 0.16 -0.04 1.22 1.17 1nenA1 GLU 535 H -0.36 0.45 -0.14 -0.55 8.60 8.00 1nenA1 GLU 535 HA 0.08 0.21 0.60 -0.75 4.29 4.43 1nenA1 GLU 535 HB2 0.12 -0.09 0.31 -0.04 2.09 2.38 1nenA1 GLU 535 HB3 0.20 0.02 -0.19 -0.04 1.99 1.98 1nenA1 GLU 535 HG2 -0.08 -0.03 -0.14 -0.04 2.34 2.05 1nenA1 GLU 535 HG3 0.04 0.03 -0.48 -0.04 2.34 1.89 1nenA1 SER 536 H 0.05 0.33 -0.11 -0.55 8.46 8.19 1nenA1 SER 536 HA -0.11 0.25 0.97 -0.75 4.49 4.84 1nenA1 SER 536 HB2 0.04 -0.05 -0.07 -0.04 3.95 3.82 1nenA1 SER 536 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 1nenA1 ARG 537 H 0.05 0.38 0.18 -0.55 8.46 8.52 1nenA1 ARG 537 HA 0.08 0.12 0.84 -0.75 4.34 4.62 1nenA1 ARG 537 HB2 0.09 -0.03 -0.16 -0.04 1.90 1.75 1nenA1 ARG 537 HB3 0.10 -0.02 0.00 -0.04 1.80 1.84 1nenA1 ARG 537 HG2 0.09 -0.04 -0.01 -0.04 1.67 1.67 1nenA1 ARG 537 HG3 0.10 -0.08 0.16 -0.04 1.67 1.81 1nenA1 ARG 537 HD2 0.11 0.02 -0.01 -0.04 3.22 3.29 1nenA1 ARG 537 HD3 0.11 0.07 -0.03 -0.04 3.22 3.33 1nenA1 GLY 538 H 0.08 0.12 0.10 -0.55 8.43 8.18 1nenA1 GLY 538 HA2 0.07 -0.05 0.32 -0.51 4.01 3.84 1nenA1 GLY 538 HA3 0.07 0.14 0.36 -0.51 4.01 4.08 1nenA1 ALA 539 H 0.09 0.28 0.32 -0.55 8.40 8.54 1nenA1 ALA 539 HA 0.05 0.04 0.76 -0.75 4.34 4.44 1nenA1 ALA 539 HB3 0.16 -0.03 0.15 -0.04 1.41 1.66 1nenA1 HIS 540 H 0.16 0.27 0.10 -0.55 8.41 8.39 1nenA1 HIS 540 HA 0.03 0.15 0.77 -0.75 4.63 4.83 1nenA1 HIS 540 HB2 0.02 -0.13 0.11 -0.04 3.26 3.21 1nenA1 HIS 540 HB3 -0.01 -0.20 0.25 -0.04 3.20 3.20 1nenA1 HIS 540 HD2 -0.15 -0.13 0.01 -0.04 6.97 6.66 1nenA1 HIS 540 HE1 0.01 0.05 0.03 -0.04 7.75 7.79 1nenA1 SER 541 H 0.01 0.37 0.24 -0.55 8.46 8.53 1nenA1 SER 541 HA -0.10 0.11 1.03 -0.75 4.49 4.78 1nenA1 SER 541 HB2 -0.13 0.05 -0.17 -0.04 3.95 3.66 1nenA1 SER 541 HB3 -0.18 0.14 0.24 -0.04 3.93 4.09 1nenA1 ARG 542 H -0.14 0.27 0.03 -0.55 8.46 8.07 1nenA1 ARG 542 HA -0.04 0.51 1.01 -0.75 4.34 5.07 1nenA1 ARG 542 HB2 -0.03 0.14 -0.00 -0.04 1.90 1.96 1nenA1 ARG 542 HB3 0.28 -0.33 0.04 -0.04 1.80 1.74 1nenA1 ARG 542 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.55 1nenA1 ARG 542 HG3 -0.38 0.09 -0.12 -0.04 1.67 1.22 1nenA1 ARG 542 HD2 -0.19 0.44 0.13 -0.04 3.22 3.56 1nenA1 ARG 542 HD3 -0.20 -0.11 0.06 -0.04 3.22 2.92 1nenA1 PHE 543 H 0.09 0.35 0.21 -0.55 8.34 8.44 1nenA1 PHE 543 HA -0.01 0.14 0.45 -0.75 4.62 4.44 1nenA1 PHE 543 HB2 -0.03 -0.05 0.08 -0.04 3.15 3.11 1nenA1 PHE 543 HB3 -0.07 0.02 0.03 -0.04 3.06 3.00 1nenA1 PHE 543 HD2 -0.09 -0.00 -0.02 -0.04 7.28 7.13 1nenA1 PHE 543 HE2 -0.32 0.01 -0.05 -0.04 7.38 6.99 1nenA1 PHE 543 HZ -1.21 0.01 -0.03 -0.04 7.32 6.05 1nenA1 ASP 544 H 0.15 0.01 -0.16 -0.55 8.40 7.84 1nenA1 ASP 544 HA -0.14 0.12 0.53 -0.75 4.63 4.38 1nenA1 ASP 544 HB2 -0.28 0.09 -0.02 -0.04 2.71 2.46 1nenA1 ASP 544 HB3 -0.27 0.02 0.10 -0.04 2.70 2.51 1nenA1 PHE 545 H 0.25 0.06 -0.45 -0.55 8.34 7.65 1nenA1 PHE 545 HA 0.03 0.20 0.87 -0.75 4.62 4.98 1nenA1 PHE 545 HB2 -0.02 -0.04 -0.04 -0.04 3.15 3.00 1nenA1 PHE 545 HB3 0.04 0.09 0.00 -0.04 3.06 3.16 1nenA1 PHE 545 HD2 0.04 -0.03 -0.05 -0.04 7.28 7.20 1nenA1 PHE 545 HE2 0.07 -0.07 -0.00 -0.04 7.38 7.34 1nenA1 PHE 545 HZ 0.08 -0.02 -0.02 -0.04 7.32 7.32 1nenA1 PRO 546 HA 0.05 0.11 0.42 -0.51 4.44 4.50 1nenA1 PRO 546 HB2 0.05 -0.03 0.01 -0.04 2.28 2.26 1nenA1 PRO 546 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 1nenA1 PRO 546 HG2 0.06 0.02 0.03 -0.04 2.03 2.09 1nenA1 PRO 546 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 1nenA1 PRO 546 HD2 0.01 0.09 -0.06 -0.04 3.68 3.68 1nenA1 PRO 546 HD3 0.02 0.03 -0.96 -0.04 3.65 2.70 1nenA1 ASP 547 H 0.11 0.12 -0.32 -0.55 8.40 7.75 1nenA1 ASP 547 HA 0.07 0.24 1.07 -0.75 4.63 5.26 1nenA1 ASP 547 HB2 0.08 -0.03 -0.03 -0.04 2.71 2.70 1nenA1 ASP 547 HB3 0.06 -0.00 0.10 -0.04 2.70 2.82 1nenA1 ARG 548 H 0.08 0.13 0.20 -0.55 8.46 8.31 1nenA1 ARG 548 HA 0.10 0.02 0.59 -0.75 4.34 4.30 1nenA1 ARG 548 HB2 0.10 0.03 -0.04 -0.04 1.90 1.95 1nenA1 ARG 548 HB3 0.09 0.20 0.15 -0.04 1.80 2.20 1nenA1 ARG 548 HG2 0.07 -0.06 0.18 -0.04 1.67 1.81 1nenA1 ARG 548 HG3 0.07 -0.08 -0.12 -0.04 1.67 1.50 1nenA1 ARG 548 HD2 0.11 0.06 0.03 -0.04 3.22 3.38 1nenA1 ARG 548 HD3 0.09 -0.01 0.09 -0.04 3.22 3.35 1nenA1 ASP 549 H 0.17 0.21 0.13 -0.55 8.40 8.36 1nenA1 ASP 549 HA 0.10 0.08 0.55 -0.75 4.63 4.60 1nenA1 ASP 549 HB2 0.30 0.29 0.21 -0.04 2.71 3.47 1nenA1 ASP 549 HB3 0.24 -0.32 0.25 -0.04 2.70 2.83 1nenA1 ASP 550 H 0.05 0.30 0.18 -0.55 8.40 8.39 1nenA1 ASP 550 HA 0.05 0.14 0.32 -0.75 4.63 4.38 1nenA1 ASP 550 HB2 0.02 0.07 0.14 -0.04 2.71 2.89 1nenA1 ASP 550 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1nenA1 GLU 551 H -0.00 0.02 -0.10 -0.55 8.60 7.97 1nenA1 GLU 551 HA -0.03 0.18 0.53 -0.75 4.29 4.21 1nenA1 GLU 551 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.02 1nenA1 GLU 551 HB3 -0.05 0.05 -0.01 -0.04 1.99 1.94 1nenA1 GLU 551 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 1nenA1 GLU 551 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1nenA1 ASN 552 H -0.08 -0.06 -0.18 -0.55 8.53 7.66 1nenA1 ASN 552 HA -0.30 0.23 0.83 -0.75 4.76 4.76 1nenA1 ASN 552 HB2 -0.27 -0.07 0.12 -0.04 2.88 2.63 1nenA1 ASN 552 HB3 -0.81 0.06 -0.02 -0.04 2.79 1.98 1nenA1 ASN 552 HD21 -0.07 0.02 -0.02 -0.04 7.03 6.92 1nenA1 ASN 552 HD22 -0.06 -0.04 0.02 -0.04 7.74 7.61 1nenA1 TRP 553 H 0.02 0.16 0.01 -0.55 7.97 7.61 1nenA1 TRP 553 HA -0.07 0.23 0.87 -0.75 4.62 4.90 1nenA1 TRP 553 HB2 -0.03 -0.04 0.13 -0.04 3.23 3.25 1nenA1 TRP 553 HB3 -0.05 0.00 0.19 -0.04 3.23 3.33 1nenA1 TRP 553 HD1 -0.08 0.19 -0.04 -0.04 7.22 7.25 1nenA1 TRP 553 HE1 -0.13 0.11 0.11 -0.04 10.20 10.24 1nenA1 TRP 553 HE3 -0.15 0.01 -0.03 -0.04 7.59 7.37 1nenA1 TRP 553 HZ2 -0.17 0.08 0.00 -0.04 7.44 7.31 1nenA1 TRP 553 HZ3 -0.37 0.01 -0.11 -0.04 7.13 6.62 1nenA1 TRP 553 HH2 -1.12 0.03 -0.10 -0.04 7.19 5.96 1nenA1 LEU 554 H 0.02 0.23 -0.58 -0.55 8.37 7.50 1nenA1 LEU 554 HA 0.09 0.14 0.76 -0.75 4.35 4.59 1nenA1 LEU 554 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 1nenA1 LEU 554 HB3 0.01 -0.02 0.18 -0.04 1.64 1.77 1nenA1 LEU 554 HG 0.02 -0.10 0.07 -0.04 1.64 1.60 1nenA1 LEU 554 HD13 0.09 0.05 0.11 -0.04 0.93 1.14 1nenA1 LEU 554 HD23 0.02 -0.04 0.08 -0.04 0.89 0.91 1nenA1 CYS 555 H 0.12 0.40 -0.27 -0.55 8.50 8.21 1nenA1 CYS 555 HA -0.13 0.11 0.76 -0.75 4.58 4.56 1nenA1 CYS 555 HB2 0.05 -0.34 0.14 -0.04 2.97 2.78 1nenA1 CYS 555 HB3 -0.01 0.08 -0.12 -0.04 2.97 2.88 1nenA1 HIS 556 H -0.06 0.75 0.28 -0.55 8.41 8.85 1nenA1 HIS 556 HA 0.04 0.10 0.71 -0.75 4.63 4.73 1nenA1 HIS 556 HB2 0.03 -0.05 -0.01 -0.04 3.26 3.19 1nenA1 HIS 556 HB3 0.02 -0.03 -0.12 -0.04 3.20 3.03 1nenA1 HIS 556 HD2 0.02 0.03 -0.14 -0.04 6.97 6.83 1nenA1 HIS 556 HE1 0.00 -0.07 -0.10 -0.04 7.75 7.54 1nenA1 SER 557 H 0.09 0.14 0.18 -0.55 8.46 8.33 1nenA1 SER 557 HA 0.16 0.35 0.63 -0.75 4.49 4.88 1nenA1 SER 557 HB2 0.08 0.10 0.01 -0.04 3.95 4.11 1nenA1 SER 557 HB3 -0.13 0.07 0.10 -0.04 3.93 3.92 1nenA1 LEU 558 H 0.17 0.38 -0.14 -0.55 8.37 8.23 1nenA1 LEU 558 HA 0.10 0.15 0.79 -0.75 4.35 4.64 1nenA1 LEU 558 HB2 0.09 0.04 -0.14 -0.04 1.64 1.59 1nenA1 LEU 558 HB3 0.09 -0.10 -0.00 -0.04 1.64 1.58 1nenA1 LEU 558 HG 0.03 0.16 -0.39 -0.04 1.64 1.41 1nenA1 LEU 558 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 1nenA1 LEU 558 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.79 1nenA1 TYR 559 H 0.18 0.58 0.32 -0.55 8.29 8.82 1nenA1 TYR 559 HA 0.02 0.12 0.66 -0.75 4.56 4.59 1nenA1 TYR 559 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.11 1nenA1 TYR 559 HB3 -0.01 -0.11 0.22 -0.04 2.98 3.04 1nenA1 TYR 559 HD2 -0.05 -0.01 -0.08 -0.04 7.15 6.98 1nenA1 TYR 559 HE2 -0.15 -0.01 -0.09 -0.04 6.85 6.56 1nenA1 LEU 560 H -0.52 0.73 0.29 -0.55 8.37 8.33 1nenA1 LEU 560 HA -0.18 0.20 0.92 -0.75 4.35 4.53 1nenA1 LEU 560 HB2 -0.11 -0.06 -0.18 -0.04 1.64 1.24 1nenA1 LEU 560 HB3 -0.21 -0.10 0.03 -0.04 1.64 1.31 1nenA1 LEU 560 HG -0.12 0.20 -0.18 -0.04 1.64 1.50 1nenA1 LEU 560 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1nenA1 LEU 560 HD23 -0.06 -0.03 -0.10 -0.04 0.89 0.66 1nenA1 PRO 561 HA -0.17 0.06 0.34 -0.51 4.44 4.16 1nenA1 PRO 561 HB2 -0.00 0.05 -0.19 -0.04 2.28 2.09 1nenA1 PRO 561 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 1nenA1 PRO 561 HG2 0.11 0.27 -0.21 -0.04 2.03 2.16 1nenA1 PRO 561 HG3 0.26 -0.04 -0.12 -0.04 2.03 2.08 1nenA1 PRO 561 HD2 -0.05 0.12 -0.06 -0.04 3.68 3.65 1nenA1 PRO 561 HD3 -0.13 0.30 -0.33 -0.04 3.65 3.45 1nenA1 GLU 562 H -0.01 0.18 0.01 -0.55 8.60 8.24 1nenA1 GLU 562 HA -0.02 0.12 0.38 -0.75 4.29 4.02 1nenA1 GLU 562 HB2 -0.05 0.20 -0.28 -0.04 2.09 1.92 1nenA1 GLU 562 HB3 -0.03 0.02 -0.34 -0.04 1.99 1.60 1nenA1 GLU 562 HG2 -0.01 -0.16 0.10 -0.04 2.34 2.24 1nenA1 GLU 562 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 1nenA1 SER 563 H 0.01 0.18 0.05 -0.55 8.46 8.15 1nenA1 SER 563 HA 0.04 0.20 0.26 -0.75 4.49 4.23 1nenA1 SER 563 HB2 0.01 0.07 -0.23 -0.04 3.95 3.76 1nenA1 SER 563 HB3 0.02 0.04 0.43 -0.04 3.93 4.38 1nenA1 GLU 564 H 0.03 0.16 0.19 -0.55 8.60 8.43 1nenA1 GLU 564 HA 0.07 0.16 0.68 -0.75 4.29 4.45 1nenA1 GLU 564 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1nenA1 GLU 564 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1nenA1 GLU 564 HG2 0.03 0.00 0.10 -0.04 2.34 2.43 1nenA1 GLU 564 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 1nenA1 SER 565 H 0.02 0.29 -0.31 -0.55 8.46 7.92 1nenA1 SER 565 HA 0.02 0.03 0.41 -0.75 4.49 4.20 1nenA1 SER 565 HB2 -0.00 0.13 0.01 -0.04 3.95 4.05 1nenA1 SER 565 HB3 0.00 -0.12 0.15 -0.04 3.93 3.91 1nenA1 MET 566 H 0.01 0.05 0.09 -0.55 8.47 8.06 1nenA1 MET 566 HA 0.04 0.04 0.51 -0.75 4.52 4.36 1nenA1 MET 566 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 1nenA1 MET 566 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 1nenA1 MET 566 HG2 0.01 -0.05 0.08 -0.04 2.63 2.63 1nenA1 MET 566 HG3 0.01 -0.01 0.02 -0.04 2.56 2.55 1nenA1 MET 566 HE3 0.03 -0.10 -0.17 -0.04 2.10 1.82 1nenA1 THR 567 H -0.00 0.01 0.09 -0.55 8.28 7.83 1nenA1 THR 567 HA -0.16 0.25 0.33 -0.75 4.39 4.06 1nenA1 THR 567 HB -0.27 -0.08 0.11 -0.04 4.32 4.04 1nenA1 THR 567 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 1nenA1 ARG 568 H -0.36 0.22 0.21 -0.55 8.46 7.98 1nenA1 ARG 568 HA -0.14 0.04 0.42 -0.75 4.34 3.92 1nenA1 ARG 568 HB2 -0.15 -0.01 -0.07 -0.04 1.90 1.63 1nenA1 ARG 568 HB3 -0.10 -0.07 0.10 -0.04 1.80 1.69 1nenA1 ARG 568 HG2 -0.07 -0.08 -0.04 -0.04 1.67 1.43 1nenA1 ARG 568 HG3 -0.09 0.36 0.08 -0.04 1.67 1.98 1nenA1 ARG 568 HD2 -0.14 -0.15 -0.57 -0.04 3.22 2.32 1nenA1 ARG 568 HD3 -0.12 -0.00 -0.17 -0.04 3.22 2.89 1nenA1 ARG 569 H -0.15 0.23 0.16 -0.55 8.46 8.15 1nenA1 ARG 569 HA 0.00 0.23 1.05 -0.75 4.34 4.87 1nenA1 ARG 569 HB2 -0.65 -0.03 0.08 -0.04 1.90 1.26 1nenA1 ARG 569 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.77 1nenA1 ARG 569 HG2 0.00 0.10 -0.39 -0.04 1.67 1.33 1nenA1 ARG 569 HG3 -0.15 -0.00 -0.18 -0.04 1.67 1.30 1nenA1 ARG 569 HD2 0.21 0.33 -0.28 -0.04 3.22 3.43 1nenA1 ARG 569 HD3 0.53 -0.01 -0.11 -0.04 3.22 3.58 1nenA1 SER 570 H 0.16 0.70 0.27 -0.55 8.46 9.06 1nenA1 SER 570 HA 0.24 0.23 0.99 -0.75 4.49 5.19 1nenA1 SER 570 HB2 0.08 0.03 0.11 -0.04 3.95 4.12 1nenA1 SER 570 HB3 0.09 -0.15 0.27 -0.04 3.93 4.10 1nenA1 VAL 571 H 0.12 0.20 0.22 -0.55 8.24 8.23 1nenA1 VAL 571 HA 0.17 0.26 0.89 -0.75 4.13 4.69 1nenA1 VAL 571 HB 0.07 -0.01 0.01 -0.04 2.12 2.15 1nenA1 VAL 571 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 1nenA1 VAL 571 HG23 0.21 -0.00 -0.29 -0.04 0.95 0.82 1nenA1 ASN 572 H 0.07 0.14 0.22 -0.55 8.53 8.41 1nenA1 ASN 572 HA 0.03 0.10 0.46 -0.75 4.76 4.60 1nenA1 ASN 572 HB2 0.10 0.22 -0.18 -0.04 2.88 2.99 1nenA1 ASN 572 HB3 0.20 -0.11 -0.03 -0.04 2.79 2.82 1nenA1 ASN 572 HD21 0.11 -0.01 -0.03 -0.04 7.03 7.05 1nenA1 ASN 572 HD22 0.16 -0.01 -0.08 -0.04 7.74 7.76 1nenA1 MET 573 H -0.01 0.26 0.21 -0.55 8.47 8.39 1nenA1 MET 573 HA -0.39 0.05 0.49 -0.75 4.52 3.92 1nenA1 MET 573 HB2 -0.04 -0.04 -0.07 -0.04 2.15 1.96 1nenA1 MET 573 HB3 -0.10 0.16 0.19 -0.04 2.03 2.24 1nenA1 MET 573 HG2 -0.06 0.20 -0.11 -0.04 2.63 2.62 1nenA1 MET 573 HG3 -0.04 -0.36 -0.82 -0.04 2.56 1.30 1nenA1 MET 573 HE3 -0.03 0.01 0.01 -0.04 2.10 2.04 1nenA1 GLU 574 H -0.06 0.19 -0.03 -0.55 8.60 8.15 1nenA1 GLU 574 HA 0.02 0.16 0.63 -0.75 4.29 4.35 1nenA1 GLU 574 HB2 0.06 0.16 -0.08 -0.04 2.09 2.19 1nenA1 GLU 574 HB3 0.09 -0.05 0.03 -0.04 1.99 2.02 1nenA1 GLU 574 HG2 0.07 -0.04 0.10 -0.04 2.34 2.42 1nenA1 GLU 574 HG3 0.07 -0.23 0.23 -0.04 2.34 2.37 1nenA1 PRO 575 HA 0.09 0.11 0.54 -0.51 4.44 4.66 1nenA1 PRO 575 HB2 0.04 0.00 0.05 -0.04 2.28 2.34 1nenA1 PRO 575 HB3 0.06 0.09 0.10 -0.04 2.02 2.23 1nenA1 PRO 575 HG2 0.02 0.09 0.04 -0.04 2.03 2.15 1nenA1 PRO 575 HG3 0.04 0.08 -0.01 -0.04 2.03 2.11 1nenA1 PRO 575 HD2 0.02 0.14 0.09 -0.04 3.68 3.89 1nenA1 PRO 575 HD3 0.00 0.03 0.00 -0.04 3.65 3.64 1nenA1 LYS 576 H 0.05 0.07 -0.09 -0.55 8.42 7.90 1nenA1 LYS 576 HA 0.07 0.13 0.62 -0.75 4.32 4.39 1nenA1 LYS 576 HB2 0.05 0.06 0.01 -0.04 1.87 1.95 1nenA1 LYS 576 HB3 0.04 0.03 0.07 -0.04 1.79 1.90 1nenA1 LYS 576 HG2 0.04 -0.05 0.08 -0.04 1.46 1.48 1nenA1 LYS 576 HG3 0.04 -0.03 0.00 -0.04 1.46 1.43 1nenA1 LYS 576 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1nenA1 LYS 576 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1nenA1 LYS 576 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1nenA1 LYS 576 HE3 0.02 -0.00 0.02 -0.04 2.99 3.00 1nenA1 LEU 577 H 0.08 0.29 0.18 -0.55 8.37 8.37 1nenA1 LEU 577 HA 0.10 0.08 0.48 -0.75 4.35 4.26 1nenA1 LEU 577 HB2 0.16 -0.13 0.03 -0.04 1.64 1.66 1nenA1 LEU 577 HB3 0.14 0.04 -0.39 -0.04 1.64 1.39 1nenA1 LEU 577 HG 0.13 -0.13 -0.39 -0.04 1.64 1.21 1nenA1 LEU 577 HD13 0.28 0.04 -0.27 -0.04 0.93 0.95 1nenA1 LEU 577 HD23 0.15 -0.04 -0.05 -0.04 0.89 0.90 1nenA1 ARG 578 H 0.14 0.12 0.08 -0.55 8.46 8.24 1nenA1 ARG 578 HA 0.08 0.21 0.82 -0.75 4.34 4.69 1nenA1 ARG 578 HB2 0.10 -0.00 0.07 -0.04 1.90 2.02 1nenA1 ARG 578 HB3 0.16 -0.01 0.22 -0.04 1.80 2.12 1nenA1 ARG 578 HG2 0.12 0.03 -0.08 -0.04 1.67 1.70 1nenA1 ARG 578 HG3 0.08 0.02 0.01 -0.04 1.67 1.74 1nenA1 ARG 578 HD2 0.08 0.02 0.00 -0.04 3.22 3.28 1nenA1 ARG 578 HD3 0.10 -0.02 0.02 -0.04 3.22 3.28 1nenA1 PRO 579 HA 0.03 0.13 0.45 -0.51 4.44 4.53 1nenA1 PRO 579 HB2 0.06 0.04 0.07 -0.04 2.28 2.41 1nenA1 PRO 579 HB3 -0.03 0.03 0.16 -0.04 2.02 2.13 1nenA1 PRO 579 HG2 0.20 -0.02 0.08 -0.04 2.03 2.25 1nenA1 PRO 579 HG3 0.12 0.06 0.06 -0.04 2.03 2.23 1nenA1 PRO 579 HD2 0.24 0.06 0.19 -0.04 3.68 4.12 1nenA1 PRO 579 HD3 0.20 0.09 0.17 -0.04 3.65 4.07 1nenA1 ALA 580 H 0.08 -0.11 -0.70 -0.55 8.40 7.12 1nenA1 ALA 580 HA 0.07 -0.01 0.24 -0.75 4.34 3.88 1nenA1 ALA 580 HB3 -0.04 0.09 0.08 -0.04 1.41 1.50 1nenA1 PHE 581 H 0.12 0.18 0.06 -0.55 8.34 8.15 1nenA1 PHE 581 HA 0.10 0.11 0.39 -0.75 4.62 4.47 1nenA1 PHE 581 HB2 0.11 -0.14 -0.41 -0.04 3.15 2.68 1nenA1 PHE 581 HB3 0.16 0.00 -0.11 -0.04 3.06 3.07 1nenA1 PHE 581 HD2 0.17 0.03 -0.02 -0.04 7.28 7.42 1nenA1 PHE 581 HE2 0.25 -0.07 0.01 -0.04 7.38 7.53 1nenA1 PHE 581 HZ 0.25 -0.10 0.02 -0.04 7.32 7.44 1nenA1 PRO 582 HA 0.12 0.19 0.92 -0.51 4.44 5.16 1nenA1 PRO 582 HB2 0.04 0.14 0.07 -0.04 2.28 2.50 1nenA1 PRO 582 HB3 0.06 -0.05 0.04 -0.04 2.02 2.03 1nenA1 PRO 582 HG2 0.18 0.09 0.10 -0.04 2.03 2.35 1nenA1 PRO 582 HG3 0.07 -0.01 0.05 -0.04 2.03 2.10 1nenA1 PRO 582 HD2 0.31 0.09 0.20 -0.04 3.68 4.23 1nenA1 PRO 582 HD3 0.05 0.08 0.04 -0.04 3.65 3.78 1nenA1 PRO 583 HA -1.47 0.05 0.37 -0.51 4.44 2.87 1nenA1 PRO 583 HB2 -0.19 -0.01 0.02 -0.04 2.28 2.06 1nenA1 PRO 583 HB3 -0.33 0.06 0.13 -0.04 2.02 1.84 1nenA1 PRO 583 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 1nenA1 PRO 583 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1nenA1 PRO 583 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 1nenA1 PRO 583 HD3 0.05 0.19 0.25 -0.04 3.65 4.10 1nenA1 LYS 584 H -0.62 0.27 0.14 -0.55 8.42 7.66 1nenA1 LYS 584 HA -0.10 0.02 0.33 -0.75 4.32 3.82 1nenA1 LYS 584 HB2 -0.02 0.45 -0.08 -0.04 1.87 2.18 1nenA1 LYS 584 HB3 0.02 0.01 -0.23 -0.04 1.79 1.55 1nenA1 LYS 584 HG2 0.04 -0.62 0.28 -0.04 1.46 1.12 1nenA1 LYS 584 HG3 0.03 0.03 0.15 -0.04 1.46 1.62 1nenA1 LYS 584 HD2 0.16 0.04 0.02 -0.04 1.69 1.87 1nenA1 LYS 584 HD3 0.22 0.05 0.02 -0.04 1.68 1.93 1nenA1 LYS 584 HE2 0.09 -0.01 0.06 -0.04 2.99 3.08 1nenA1 LYS 584 HE3 0.06 -0.02 0.05 -0.04 2.99 3.03 1nenA1 ILE 585 H 0.01 0.14 0.16 -0.55 8.25 8.02 1nenA1 ILE 585 HA 0.02 0.11 0.64 -0.75 4.18 4.20 1nenA1 ILE 585 HB 0.02 0.02 0.05 -0.04 1.89 1.94 1nenA1 ILE 585 HG12 0.04 -0.02 0.16 -0.04 1.49 1.63 1nenA1 ILE 585 HG13 0.03 -0.05 -0.13 -0.04 1.21 1.03 1nenA1 ILE 585 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 1nenA1 ILE 585 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 1nenA1 ARG 586 H 0.05 0.18 0.09 -0.55 8.46 8.23 1nenA1 ARG 586 HA -0.01 0.21 0.90 -0.75 4.34 4.69 1nenA1 ARG 586 HB2 0.08 0.02 0.08 -0.04 1.90 2.04 1nenA1 ARG 586 HB3 0.17 0.05 -0.05 -0.04 1.80 1.93 1nenA1 ARG 586 HG2 0.09 -0.02 0.16 -0.04 1.67 1.86 1nenA1 ARG 586 HG3 0.09 -0.01 0.23 -0.04 1.67 1.94 1nenA1 ARG 586 HD2 0.13 -0.02 0.06 -0.04 3.22 3.35 1nenA1 ARG 586 HD3 0.14 0.02 0.07 -0.04 3.22 3.41 1nenA1 THR 587 H -0.05 0.26 -0.09 -0.55 8.28 7.85 1nenA1 THR 587 HA 0.04 0.19 0.90 -0.75 4.39 4.77 1nenA1 THR 587 HB 0.03 0.01 -0.01 -0.04 4.32 4.30 1nenA1 THR 587 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 1nenA1 TYR 588 H 0.16 0.25 0.04 -0.55 8.29 8.19 1nenA1 TYR 588 HA 0.03 0.28 0.67 -0.75 4.56 4.79 1nenA1 TYR 588 HB2 0.03 0.08 0.07 -0.04 3.06 3.20 1nenA1 TYR 588 HB3 0.02 -0.03 0.12 -0.04 2.98 3.05 1nenA1 TYR 588 HD2 0.02 0.07 -0.06 -0.04 7.15 7.14 1nenA1 TYR 588 HE2 -0.01 0.09 -0.06 -0.04 6.85 6.82