============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 19.740 71.232 6.934 -99.200 -91.000 TYR 9 0.840 15.519 66.582 9.405 -99.200 -91.000 PHE 22 1.000 -5.704 74.760 14.218 -99.200 -91.000 PHE 24 1.000 -1.538 75.172 8.704 -99.200 -91.000 TRP 25 1.040 6.690 73.989 8.963 -99.200 -91.000 TRP6 25 1.020 5.992 71.742 8.840 -99.200 -91.000 PHE 29 1.000 8.259 82.751 11.129 -99.200 -91.000 TYR 30 0.840 4.264 73.127 13.555 -99.200 -91.000 PHE 33 1.000 -5.159 75.238 20.071 -99.200 -91.000 PHE 34 1.000 -0.802 74.720 22.562 -99.200 -91.000 PHE 39 1.000 -2.125 86.695 14.135 -99.200 -91.000 PHE 40 1.000 -7.582 85.486 20.737 -99.200 -91.000 PHE 41 1.000 -3.892 83.931 24.482 -99.200 -91.000 TRP 51 1.040 -8.932 101.638 24.048 -99.200 -91.000 TRP6 51 1.020 -10.367 99.902 24.740 -99.200 -91.000 TRP 59 1.040 -0.976 107.830 17.938 -99.200 -91.000 TRP6 59 1.020 -1.680 105.586 18.182 -99.200 -91.000 TYR 67 0.840 2.513 104.397 34.605 -99.200 -91.000 TYR 73 0.840 -9.022 101.194 41.127 -99.200 -91.000 TRP 86 1.040 0.009 96.353 33.852 -99.200 -91.000 TRP6 86 1.020 -0.419 94.698 35.452 -99.200 -91.000 PHE 97 1.000 5.407 86.724 27.308 -99.200 -91.000 TRP 100 1.040 7.907 81.396 21.530 -99.200 -91.000 TRP6 100 1.020 7.702 82.290 19.350 -99.200 -91.000 TYR 115 0.840 9.522 66.827 25.016 -99.200 -91.000 HIS 116 0.900 17.172 68.497 27.317 -99.200 -91.000 PHE 119 1.000 13.333 72.269 32.708 -99.200 -91.000 PHE 121 1.000 9.718 81.251 26.639 -99.200 -91.000 PHE 123 1.000 13.815 77.309 35.572 -99.200 -91.000 TYR 128 0.840 5.059 88.892 32.324 -99.200 -91.000 PHE 134 1.000 3.746 83.144 40.433 -99.200 -91.000 TRP 142 1.040 -4.564 92.985 40.374 -99.200 -91.000 TRP6 142 1.020 -3.520 90.898 40.100 -99.200 -91.000 TYR 144 0.840 2.569 96.848 46.554 -99.200 -91.000 PHE 146 1.000 7.191 94.369 34.561 -99.200 -91.000 TYR 148 0.840 2.802 95.097 31.054 -99.200 -91.000 TRP 151 1.040 13.219 105.510 27.958 -99.200 -91.000 TRP6 151 1.020 15.516 105.246 28.403 -99.200 -91.000 HIS 153 0.900 11.521 98.279 31.237 -99.200 -91.000 TRP 156 1.040 7.920 98.352 39.317 -99.200 -91.000 TRP6 156 1.020 9.358 96.494 39.435 -99.200 -91.000 TYR 162 0.840 18.613 103.859 44.528 -99.200 -91.000 TYR 164 0.840 11.875 97.073 49.490 -99.200 -91.000 PHE 167 1.000 16.414 94.759 45.491 -99.200 -91.000 HIS 168 0.900 24.786 97.649 44.296 -99.200 -91.000 TYR 169 0.840 24.741 96.501 51.588 -99.200 -91.000 HIS 173 0.900 20.230 92.754 43.091 -99.200 -91.000 PHE 179 1.000 24.418 80.980 40.249 -99.200 -91.000 PHE 180 1.000 21.233 87.427 34.825 -99.200 -91.000 PHE 181 1.000 28.399 90.830 37.321 -99.200 -91.000 HIS 190 0.900 30.797 76.159 23.988 -99.200 -91.000 HIS 211 0.900 44.963 69.648 18.773 -99.200 -91.000 PHE 215 1.000 43.436 77.841 25.592 -99.200 -91.000 PHE 216 1.000 39.350 76.810 29.418 -99.200 -91.000 TYR 222 0.840 37.615 70.340 35.597 -99.200 -91.000 HIS 230 0.900 27.821 72.537 24.463 -99.200 -91.000 PHE 242 1.000 15.350 79.022 42.333 -99.200 -91.000 PHE 243 1.000 19.854 81.247 43.970 -99.200 -91.000 TRP 255 1.040 14.414 92.963 54.578 -99.200 -91.000 TRP6 255 1.020 15.137 92.627 56.796 -99.200 -91.000 PHE 256 1.000 7.886 94.581 56.961 -99.200 -91.000 TRP 259 1.040 16.640 93.696 50.672 -99.200 -91.000 TRP6 259 1.020 16.595 91.623 51.793 -99.200 -91.000 TRP 262 1.040 18.584 89.373 56.199 -99.200 -91.000 TRP6 262 1.020 20.539 88.353 55.370 -99.200 -91.000 TRP 263 1.040 23.849 92.105 54.402 -99.200 -91.000 TRP6 263 1.020 24.976 90.137 53.757 -99.200 -91.000 TRP 265 1.040 22.390 87.369 59.189 -99.200 -91.000 TRP6 265 1.020 23.547 85.377 59.734 -99.200 -91.000 TRP 266 1.040 28.901 87.947 59.779 -99.200 -91.000 TRP6 266 1.020 29.259 85.616 59.719 -99.200 -91.000 TRP 271 1.040 28.728 83.111 68.682 -99.200 -91.000 TRP6 271 1.020 29.048 82.552 66.418 -99.200 -91.000 TRP 272 1.040 30.796 87.666 65.656 -99.200 -91.000 TRP6 272 1.020 31.774 85.950 64.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k6nL1 ALA 1 HA -0.02 -0.06 0.13 -0.75 4.34 3.64 1k6nL1 ALA 1 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 1k6nL1 LEU 2 H -0.07 0.14 0.06 -0.55 8.37 7.95 1k6nL1 LEU 2 HA -0.14 0.24 1.01 -0.75 4.35 4.70 1k6nL1 LEU 2 HB2 -0.11 -0.01 -0.03 -0.04 1.64 1.45 1k6nL1 LEU 2 HB3 -0.16 -0.07 0.05 -0.04 1.64 1.42 1k6nL1 LEU 2 HG -0.09 -0.01 -0.02 -0.04 1.64 1.48 1k6nL1 LEU 2 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1k6nL1 LEU 2 HD23 -0.16 -0.01 -0.26 -0.04 0.89 0.42 1k6nL1 LEU 3 H -0.24 0.13 0.15 -0.55 8.37 7.86 1k6nL1 LEU 3 HA -0.22 0.14 0.54 -0.75 4.35 4.06 1k6nL1 LEU 3 HB2 -0.68 -0.04 0.10 -0.04 1.64 0.99 1k6nL1 LEU 3 HB3 -0.89 -0.04 0.06 -0.04 1.64 0.73 1k6nL1 LEU 3 HG -0.24 0.04 0.06 -0.04 1.64 1.46 1k6nL1 LEU 3 HD13 -0.25 0.02 0.01 -0.04 0.93 0.66 1k6nL1 LEU 3 HD23 -0.15 0.02 0.02 -0.04 0.89 0.74 1k6nL1 SER 4 H -0.18 0.18 0.16 -0.55 8.46 8.07 1k6nL1 SER 4 HA -0.06 0.12 0.22 -0.75 4.49 4.01 1k6nL1 SER 4 HB2 0.03 0.04 0.13 -0.04 3.95 4.10 1k6nL1 SER 4 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 1k6nL1 PHE 5 H -0.66 -0.02 -0.67 -0.55 8.34 6.45 1k6nL1 PHE 5 HA 0.01 0.26 0.97 -0.75 4.62 5.11 1k6nL1 PHE 5 HB2 0.11 0.03 0.14 -0.04 3.15 3.40 1k6nL1 PHE 5 HB3 0.03 0.02 -0.08 -0.04 3.06 3.00 1k6nL1 PHE 5 HD2 0.10 0.01 -0.15 -0.04 7.28 7.19 1k6nL1 PHE 5 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.27 1k6nL1 PHE 5 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 1k6nL1 GLU 6 H -0.17 0.59 -0.07 -0.55 8.60 8.40 1k6nL1 GLU 6 HA 0.18 0.15 0.33 -0.75 4.29 4.19 1k6nL1 GLU 6 HB2 -0.28 -0.15 0.17 -0.04 2.09 1.80 1k6nL1 GLU 6 HB3 -0.16 0.05 0.08 -0.04 1.99 1.92 1k6nL1 GLU 6 HG2 -0.21 0.04 -0.12 -0.04 2.34 2.00 1k6nL1 GLU 6 HG3 -0.10 0.02 0.06 -0.04 2.34 2.28 1k6nL1 ARG 7 H -0.05 0.15 -0.10 -0.55 8.46 7.92 1k6nL1 ARG 7 HA -0.11 0.08 0.17 -0.75 4.34 3.73 1k6nL1 ARG 7 HB2 -0.07 0.01 0.07 -0.04 1.90 1.87 1k6nL1 ARG 7 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.72 1k6nL1 ARG 7 HG2 -0.06 0.04 -0.31 -0.04 1.67 1.30 1k6nL1 ARG 7 HG3 -0.07 0.02 0.03 -0.04 1.67 1.61 1k6nL1 ARG 7 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1k6nL1 ARG 7 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1k6nL1 LYS 8 H -0.09 0.12 -0.24 -0.55 8.42 7.66 1k6nL1 LYS 8 HA -0.11 0.09 0.30 -0.75 4.32 3.84 1k6nL1 LYS 8 HB2 -0.19 0.02 0.09 -0.04 1.87 1.75 1k6nL1 LYS 8 HB3 -0.14 -0.06 0.05 -0.04 1.79 1.61 1k6nL1 LYS 8 HG2 -0.40 0.05 -0.07 -0.04 1.46 1.00 1k6nL1 LYS 8 HG3 -0.83 0.07 -0.26 -0.04 1.46 0.40 1k6nL1 LYS 8 HD2 -0.24 -0.01 -0.02 -0.04 1.69 1.39 1k6nL1 LYS 8 HD3 -0.14 -0.04 -0.00 -0.04 1.68 1.45 1k6nL1 LYS 8 HE2 -0.46 0.04 -0.03 -0.04 2.99 2.49 1k6nL1 LYS 8 HE3 -0.12 -0.04 -0.01 -0.04 2.99 2.78 1k6nL1 TYR 9 H 0.00 0.38 -0.56 -0.55 8.29 7.56 1k6nL1 TYR 9 HA 0.02 0.15 0.68 -0.75 4.56 4.66 1k6nL1 TYR 9 HB2 -0.02 0.15 0.11 -0.04 3.06 3.26 1k6nL1 TYR 9 HB3 0.03 -0.03 0.04 -0.04 2.98 2.98 1k6nL1 TYR 9 HD2 0.06 0.05 0.07 -0.04 7.15 7.30 1k6nL1 TYR 9 HE2 0.12 0.02 0.01 -0.04 6.85 6.95 1k6nL1 ARG 10 H -0.03 0.30 -0.13 -0.55 8.46 8.05 1k6nL1 ARG 10 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1k6nL1 ARG 10 HB2 -0.21 0.08 0.21 -0.04 1.90 1.94 1k6nL1 ARG 10 HB3 -0.43 -0.05 0.15 -0.04 1.80 1.43 1k6nL1 ARG 10 HG2 -0.83 0.02 -0.07 -0.04 1.67 0.75 1k6nL1 ARG 10 HG3 -0.36 0.02 -0.08 -0.04 1.67 1.21 1k6nL1 ARG 10 HD2 -0.51 -0.05 -0.03 -0.04 3.22 2.59 1k6nL1 ARG 10 HD3 -1.48 -0.01 -0.03 -0.04 3.22 1.65 1k6nL1 VAL 11 H 0.16 0.55 -0.05 -0.55 8.24 8.35 1k6nL1 VAL 11 HA 0.11 0.11 0.79 -0.75 4.13 4.39 1k6nL1 VAL 11 HB 0.08 0.02 0.11 -0.04 2.12 2.29 1k6nL1 VAL 11 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.87 1k6nL1 VAL 11 HG23 0.10 0.04 -0.03 -0.04 0.95 1.02 1k6nL1 PRO 12 HA 0.18 0.05 0.58 -0.51 4.44 4.73 1k6nL1 PRO 12 HB2 0.08 -0.03 -0.03 -0.04 2.28 2.27 1k6nL1 PRO 12 HB3 0.11 0.01 0.14 -0.04 2.02 2.24 1k6nL1 PRO 12 HG2 0.07 0.00 0.10 -0.04 2.03 2.16 1k6nL1 PRO 12 HG3 0.09 0.04 0.11 -0.04 2.03 2.23 1k6nL1 PRO 12 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 1k6nL1 PRO 12 HD3 0.11 0.19 0.24 -0.04 3.65 4.15 1k6nL1 GLY 13 H 0.11 0.03 0.16 -0.55 8.43 8.18 1k6nL1 GLY 13 HA2 0.07 -0.12 0.32 -0.51 4.01 3.76 1k6nL1 GLY 13 HA3 0.07 0.25 0.62 -0.51 4.01 4.44 1k6nL1 GLY 14 H 0.06 0.13 0.12 -0.55 8.43 8.19 1k6nL1 GLY 14 HA2 0.05 0.06 0.24 -0.51 4.01 3.84 1k6nL1 GLY 14 HA3 0.03 0.24 0.59 -0.51 4.01 4.35 1k6nL1 THR 15 H 0.08 -0.01 -0.19 -0.55 8.28 7.60 1k6nL1 THR 15 HA 0.13 0.02 0.43 -0.75 4.39 4.21 1k6nL1 THR 15 HB 0.13 -0.08 -0.09 -0.04 4.32 4.24 1k6nL1 THR 15 HG23 0.16 0.03 -0.02 -0.04 1.22 1.35 1k6nL1 LEU 16 H 0.18 0.04 0.23 -0.55 8.37 8.28 1k6nL1 LEU 16 HA 0.08 0.20 0.60 -0.75 4.35 4.47 1k6nL1 LEU 16 HB2 0.32 -0.11 0.19 -0.04 1.64 2.00 1k6nL1 LEU 16 HB3 0.20 0.01 -0.01 -0.04 1.64 1.81 1k6nL1 LEU 16 HG 0.06 0.06 0.05 -0.04 1.64 1.76 1k6nL1 LEU 16 HD13 -0.08 0.00 0.04 -0.04 0.93 0.85 1k6nL1 LEU 16 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1k6nL1 VAL 17 H 0.17 0.03 0.10 -0.55 8.24 8.00 1k6nL1 VAL 17 HA -0.06 0.22 0.93 -0.75 4.13 4.47 1k6nL1 VAL 17 HB -0.18 -0.13 0.14 -0.04 2.12 1.91 1k6nL1 VAL 17 HG13 -1.02 0.01 -0.14 -0.04 0.97 -0.22 1k6nL1 VAL 17 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.78 1k6nL1 GLY 18 H -0.05 0.23 0.12 -0.55 8.43 8.17 1k6nL1 GLY 18 HA2 -0.02 0.08 0.27 -0.51 4.01 3.83 1k6nL1 GLY 18 HA3 0.07 0.09 0.30 -0.51 4.01 3.96 1k6nL1 GLY 19 H 0.03 0.09 -0.16 -0.55 8.43 7.85 1k6nL1 GLY 19 HA2 0.04 0.10 0.28 -0.51 4.01 3.92 1k6nL1 GLY 19 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 1k6nL1 ASN 20 H 0.01 0.19 0.23 -0.55 8.53 8.42 1k6nL1 ASN 20 HA 0.07 0.09 0.38 -0.75 4.76 4.54 1k6nL1 ASN 20 HB2 0.05 0.10 0.17 -0.04 2.88 3.17 1k6nL1 ASN 20 HB3 0.04 -0.02 0.12 -0.04 2.79 2.89 1k6nL1 ASN 20 HD21 -0.02 0.00 -0.08 -0.04 7.03 6.89 1k6nL1 ASN 20 HD22 0.02 0.05 -0.04 -0.04 7.74 7.72 1k6nL1 LEU 21 H -0.03 0.40 -0.30 -0.55 8.37 7.89 1k6nL1 LEU 21 HA -0.18 0.06 0.24 -0.75 4.35 3.71 1k6nL1 LEU 21 HB2 -0.16 0.39 0.21 -0.04 1.64 2.04 1k6nL1 LEU 21 HB3 -1.24 -0.05 -0.04 -0.04 1.64 0.27 1k6nL1 LEU 21 HG -0.16 -0.03 0.05 -0.04 1.64 1.46 1k6nL1 LEU 21 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1k6nL1 LEU 21 HD23 -0.39 0.01 -0.01 -0.04 0.89 0.45 1k6nL1 PHE 22 H 0.03 0.11 -0.08 -0.55 8.34 7.85 1k6nL1 PHE 22 HA 0.17 0.31 0.79 -0.75 4.62 5.13 1k6nL1 PHE 22 HB2 -0.16 -0.21 -0.16 -0.04 3.15 2.58 1k6nL1 PHE 22 HB3 -0.37 0.06 -0.05 -0.04 3.06 2.67 1k6nL1 PHE 22 HD2 0.06 0.03 -0.02 -0.04 7.28 7.31 1k6nL1 PHE 22 HE2 0.07 0.02 -0.03 -0.04 7.38 7.40 1k6nL1 PHE 22 HZ 0.09 0.02 -0.04 -0.04 7.32 7.36 1k6nL1 ASP 23 H 0.07 0.25 -0.67 -0.55 8.40 7.50 1k6nL1 ASP 23 HA -0.10 -0.03 0.31 -0.75 4.63 4.05 1k6nL1 ASP 23 HB2 0.09 0.02 0.12 -0.04 2.71 2.90 1k6nL1 ASP 23 HB3 0.11 0.13 0.25 -0.04 2.70 3.15 1k6nL1 PHE 24 H -0.89 0.33 0.48 -0.55 8.34 7.71 1k6nL1 PHE 24 HA 0.03 0.11 0.42 -0.75 4.62 4.43 1k6nL1 PHE 24 HB2 0.13 -0.03 0.12 -0.04 3.15 3.34 1k6nL1 PHE 24 HB3 0.06 0.19 -0.05 -0.04 3.06 3.22 1k6nL1 PHE 24 HD2 -0.02 0.14 -0.52 -0.04 7.28 6.84 1k6nL1 PHE 24 HE2 -0.07 0.10 0.02 -0.04 7.38 7.39 1k6nL1 PHE 24 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 1k6nL1 TRP 25 H 0.74 0.18 0.18 -0.55 7.97 8.52 1k6nL1 TRP 25 HA 0.05 0.10 0.96 -0.75 4.62 4.97 1k6nL1 TRP 25 HB2 0.14 -0.08 0.02 -0.04 3.23 3.27 1k6nL1 TRP 25 HB3 0.13 0.21 -0.10 -0.04 3.23 3.42 1k6nL1 TRP 25 HD1 0.13 0.16 -0.70 -0.04 7.22 6.77 1k6nL1 TRP 25 HE1 0.11 -0.01 -0.11 -0.04 10.20 10.15 1k6nL1 TRP 25 HE3 0.19 -0.07 0.02 -0.04 7.59 7.69 1k6nL1 TRP 25 HZ2 0.02 0.04 -0.08 -0.04 7.44 7.38 1k6nL1 TRP 25 HZ3 0.17 0.07 -0.15 -0.04 7.13 7.17 1k6nL1 TRP 25 HH2 0.11 0.18 -0.14 -0.04 7.19 7.30 1k6nL1 VAL 26 H 0.36 0.77 0.03 -0.55 8.24 8.85 1k6nL1 VAL 26 HA 0.21 0.05 0.66 -0.75 4.13 4.30 1k6nL1 VAL 26 HB 0.15 -0.02 0.06 -0.04 2.12 2.27 1k6nL1 VAL 26 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 1k6nL1 VAL 26 HG23 0.17 -0.00 -0.18 -0.04 0.95 0.90 1k6nL1 GLY 27 H 0.18 0.14 0.03 -0.55 8.43 8.23 1k6nL1 GLY 27 HA2 0.11 0.05 0.30 -0.51 4.01 3.95 1k6nL1 GLY 27 HA3 0.19 0.09 0.59 -0.51 4.01 4.36 1k6nL1 PRO 28 HA -0.02 0.14 0.54 -0.51 4.44 4.59 1k6nL1 PRO 28 HB2 -0.37 -0.00 -0.06 -0.04 2.28 1.80 1k6nL1 PRO 28 HB3 -0.14 0.02 0.11 -0.04 2.02 1.98 1k6nL1 PRO 28 HG2 -0.27 0.01 0.10 -0.04 2.03 1.84 1k6nL1 PRO 28 HG3 -0.07 0.04 0.09 -0.04 2.03 2.06 1k6nL1 PRO 28 HD2 0.23 0.15 0.33 -0.04 3.68 4.34 1k6nL1 PRO 28 HD3 0.07 0.11 0.22 -0.04 3.65 4.00 1k6nL1 PHE 29 H 0.27 0.24 -0.22 -0.55 8.34 8.08 1k6nL1 PHE 29 HA 0.17 0.02 0.31 -0.75 4.62 4.36 1k6nL1 PHE 29 HB2 0.09 0.17 0.08 -0.04 3.15 3.45 1k6nL1 PHE 29 HB3 0.05 0.05 -0.09 -0.04 3.06 3.03 1k6nL1 PHE 29 HD2 0.09 0.11 0.09 -0.04 7.28 7.53 1k6nL1 PHE 29 HE2 0.12 -0.01 0.02 -0.04 7.38 7.47 1k6nL1 PHE 29 HZ 0.09 -0.01 0.00 -0.04 7.32 7.36 1k6nL1 TYR 30 H 0.25 0.14 0.16 -0.55 8.29 8.30 1k6nL1 TYR 30 HA -0.67 0.14 0.78 -0.75 4.56 4.05 1k6nL1 TYR 30 HB2 -0.15 0.06 0.02 -0.04 3.06 2.95 1k6nL1 TYR 30 HB3 -0.16 -0.03 0.07 -0.04 2.98 2.82 1k6nL1 TYR 30 HD2 -1.33 0.03 -0.22 -0.04 7.15 5.59 1k6nL1 TYR 30 HE2 -0.54 -0.06 -0.14 -0.04 6.85 6.07 1k6nL1 VAL 31 H -1.15 0.57 0.28 -0.55 8.24 7.38 1k6nL1 VAL 31 HA -0.35 0.10 0.72 -0.75 4.13 3.84 1k6nL1 VAL 31 HB -1.09 0.09 0.34 -0.04 2.12 1.42 1k6nL1 VAL 31 HG13 -0.33 0.02 -0.04 -0.04 0.97 0.58 1k6nL1 VAL 31 HG23 -0.19 -0.00 -0.12 -0.04 0.95 0.60 1k6nL1 GLY 32 H -1.04 0.46 0.26 -0.55 8.43 7.56 1k6nL1 GLY 32 HA2 -0.21 0.03 0.23 -0.51 4.01 3.55 1k6nL1 GLY 32 HA3 -0.10 0.10 0.53 -0.51 4.01 4.03 1k6nL1 PHE 33 H 0.16 0.20 0.16 -0.55 8.34 8.31 1k6nL1 PHE 33 HA -1.04 0.10 0.38 -0.75 4.62 3.30 1k6nL1 PHE 33 HB2 -0.18 0.15 0.15 -0.04 3.15 3.23 1k6nL1 PHE 33 HB3 -0.29 -0.09 0.21 -0.04 3.06 2.84 1k6nL1 PHE 33 HD2 -1.33 -0.01 -0.03 -0.04 7.28 5.86 1k6nL1 PHE 33 HE2 -0.49 0.04 -0.04 -0.04 7.38 6.85 1k6nL1 PHE 33 HZ -0.25 0.05 -0.04 -0.04 7.32 7.03 1k6nL1 PHE 34 H 0.16 0.10 -0.11 -0.55 8.34 7.94 1k6nL1 PHE 34 HA -0.34 0.02 0.47 -0.75 4.62 4.01 1k6nL1 PHE 34 HB2 -0.00 0.03 -0.01 -0.04 3.15 3.13 1k6nL1 PHE 34 HB3 0.00 0.15 0.09 -0.04 3.06 3.25 1k6nL1 PHE 34 HD2 0.11 -0.03 0.06 -0.04 7.28 7.38 1k6nL1 PHE 34 HE2 0.16 -0.01 0.00 -0.04 7.38 7.48 1k6nL1 PHE 34 HZ 0.14 0.05 -0.02 -0.04 7.32 7.44 1k6nL1 GLY 35 H -0.13 0.25 -0.69 -0.55 8.43 7.32 1k6nL1 GLY 35 HA2 -0.04 0.04 0.52 -0.51 4.01 4.03 1k6nL1 GLY 35 HA3 -0.18 0.14 0.28 -0.51 4.01 3.73 1k6nL1 VAL 36 H -0.34 0.34 -0.26 -0.55 8.24 7.43 1k6nL1 VAL 36 HA -0.06 0.04 0.35 -0.75 4.13 3.70 1k6nL1 VAL 36 HB -0.66 0.24 0.20 -0.04 2.12 1.86 1k6nL1 VAL 36 HG13 -0.17 -0.02 -0.07 -0.04 0.97 0.67 1k6nL1 VAL 36 HG23 -0.30 0.02 0.01 -0.04 0.95 0.64 1k6nL1 ALA 37 H -0.50 0.39 0.02 -0.55 8.40 7.77 1k6nL1 ALA 37 HA -0.23 0.01 0.37 -0.75 4.34 3.74 1k6nL1 ALA 37 HB3 -0.14 0.02 0.11 -0.04 1.41 1.35 1k6nL1 THR 38 H 0.14 0.59 -0.18 -0.55 8.28 8.28 1k6nL1 THR 38 HA 0.34 -0.00 0.30 -0.75 4.39 4.27 1k6nL1 THR 38 HB 0.32 -0.02 0.13 -0.04 4.32 4.72 1k6nL1 THR 38 HG23 0.28 0.17 0.04 -0.04 1.22 1.67 1k6nL1 PHE 39 H 0.23 0.43 -0.28 -0.55 8.34 8.16 1k6nL1 PHE 39 HA 0.03 0.01 0.39 -0.75 4.62 4.29 1k6nL1 PHE 39 HB2 -0.01 0.08 0.12 -0.04 3.15 3.30 1k6nL1 PHE 39 HB3 -0.01 0.11 0.17 -0.04 3.06 3.29 1k6nL1 PHE 39 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 1k6nL1 PHE 39 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.29 1k6nL1 PHE 39 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.23 1k6nL1 PHE 40 H 0.19 0.63 -0.08 -0.55 8.34 8.53 1k6nL1 PHE 40 HA -0.29 -0.02 0.41 -0.75 4.62 3.97 1k6nL1 PHE 40 HB2 -0.14 -0.02 0.10 -0.04 3.15 3.05 1k6nL1 PHE 40 HB3 -0.30 0.21 0.23 -0.04 3.06 3.16 1k6nL1 PHE 40 HD2 -0.69 0.03 -0.02 -0.04 7.28 6.57 1k6nL1 PHE 40 HE2 -0.41 -0.00 -0.04 -0.04 7.38 6.89 1k6nL1 PHE 40 HZ -0.19 -0.00 -0.04 -0.04 7.32 7.05 1k6nL1 PHE 41 H 0.05 0.63 -0.02 -0.55 8.34 8.46 1k6nL1 PHE 41 HA -0.37 -0.02 0.42 -0.75 4.62 3.89 1k6nL1 PHE 41 HB2 -0.05 0.09 0.06 -0.04 3.15 3.21 1k6nL1 PHE 41 HB3 -0.15 0.13 0.01 -0.04 3.06 3.00 1k6nL1 PHE 41 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.09 1k6nL1 PHE 41 HE2 0.06 -0.03 -0.04 -0.04 7.38 7.33 1k6nL1 PHE 41 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.32 1k6nL1 ALA 42 H -0.06 0.60 -0.28 -0.55 8.40 8.11 1k6nL1 ALA 42 HA -0.13 -0.00 0.46 -0.75 4.34 3.92 1k6nL1 ALA 42 HB3 -0.09 0.02 0.11 -0.04 1.41 1.40 1k6nL1 ALA 43 H -0.46 0.60 -0.09 -0.55 8.40 7.90 1k6nL1 ALA 43 HA -0.31 0.02 0.45 -0.75 4.34 3.75 1k6nL1 ALA 43 HB3 -0.59 0.02 0.13 -0.04 1.41 0.93 1k6nL1 LEU 44 H -0.46 0.62 -0.03 -0.55 8.37 7.95 1k6nL1 LEU 44 HA -0.23 -0.01 0.38 -0.75 4.35 3.74 1k6nL1 LEU 44 HB2 -0.74 0.12 0.15 -0.04 1.64 1.13 1k6nL1 LEU 44 HB3 -0.38 0.07 0.15 -0.04 1.64 1.44 1k6nL1 LEU 44 HG -0.17 -0.02 -0.14 -0.04 1.64 1.27 1k6nL1 LEU 44 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.77 1k6nL1 LEU 44 HD23 -0.31 -0.00 -0.03 -0.04 0.89 0.52 1k6nL1 GLY 45 H -0.19 0.57 -0.17 -0.55 8.43 8.08 1k6nL1 GLY 45 HA2 -0.11 -0.04 0.33 -0.51 4.01 3.69 1k6nL1 GLY 45 HA3 -0.14 0.13 0.28 -0.51 4.01 3.77 1k6nL1 ILE 46 H -0.12 0.51 -0.27 -0.55 8.25 7.82 1k6nL1 ILE 46 HA -0.04 0.00 0.42 -0.75 4.18 3.82 1k6nL1 ILE 46 HB -0.09 0.22 0.21 -0.04 1.89 2.18 1k6nL1 ILE 46 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.39 1k6nL1 ILE 46 HG13 -0.08 -0.06 0.02 -0.04 1.21 1.04 1k6nL1 ILE 46 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1k6nL1 ILE 46 HD13 -0.08 0.07 0.02 -0.04 0.88 0.85 1k6nL1 ILE 47 H -0.07 0.51 -0.22 -0.55 8.25 7.92 1k6nL1 ILE 47 HA 0.03 0.01 0.46 -0.75 4.18 3.92 1k6nL1 ILE 47 HB -0.06 0.24 0.28 -0.04 1.89 2.32 1k6nL1 ILE 47 HG12 -0.04 -0.06 0.04 -0.04 1.49 1.40 1k6nL1 ILE 47 HG13 -0.06 0.05 0.06 -0.04 1.21 1.22 1k6nL1 ILE 47 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1k6nL1 ILE 47 HD13 -0.10 -0.02 -0.06 -0.04 0.88 0.66 1k6nL1 LEU 48 H 0.03 0.66 0.03 -0.55 8.37 8.55 1k6nL1 LEU 48 HA 0.34 -0.04 0.34 -0.75 4.35 4.23 1k6nL1 LEU 48 HB2 0.00 0.14 0.14 -0.04 1.64 1.89 1k6nL1 LEU 48 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 1k6nL1 LEU 48 HG 0.05 0.25 0.10 -0.04 1.64 1.99 1k6nL1 LEU 48 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1k6nL1 LEU 48 HD23 0.33 -0.03 0.01 -0.04 0.89 1.16 1k6nL1 ILE 49 H 0.03 0.51 -0.41 -0.55 8.25 7.83 1k6nL1 ILE 49 HA 0.03 -0.02 0.40 -0.75 4.18 3.84 1k6nL1 ILE 49 HB 0.03 0.17 0.19 -0.04 1.89 2.23 1k6nL1 ILE 49 HG12 0.03 -0.07 0.01 -0.04 1.49 1.42 1k6nL1 ILE 49 HG13 -0.02 0.25 0.05 -0.04 1.21 1.45 1k6nL1 ILE 49 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1k6nL1 ILE 49 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.72 1k6nL1 ALA 50 H 0.12 0.63 -0.02 -0.55 8.40 8.58 1k6nL1 ALA 50 HA 0.18 0.02 0.52 -0.75 4.34 4.31 1k6nL1 ALA 50 HB3 0.30 0.02 0.16 -0.04 1.41 1.85 1k6nL1 TRP 51 H 0.28 0.62 -0.09 -0.55 7.97 8.24 1k6nL1 TRP 51 HA -0.02 -0.01 0.39 -0.75 4.62 4.23 1k6nL1 TRP 51 HB2 -0.01 0.01 0.05 -0.04 3.23 3.25 1k6nL1 TRP 51 HB3 -0.02 0.19 0.13 -0.04 3.23 3.49 1k6nL1 TRP 51 HD1 -0.03 -0.06 0.18 -0.04 7.22 7.27 1k6nL1 TRP 51 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.15 1k6nL1 TRP 51 HE3 -0.03 0.01 -0.01 -0.04 7.59 7.52 1k6nL1 TRP 51 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1k6nL1 TRP 51 HZ3 -0.03 0.00 -0.01 -0.04 7.13 7.05 1k6nL1 TRP 51 HH2 -0.02 -0.01 0.00 -0.04 7.19 7.13 1k6nL1 SER 52 H 0.07 0.51 -0.26 -0.55 8.46 8.24 1k6nL1 SER 52 HA -0.17 -0.01 0.55 -0.75 4.49 4.11 1k6nL1 SER 52 HB2 -0.08 -0.06 0.10 -0.04 3.95 3.86 1k6nL1 SER 52 HB3 -0.02 0.20 0.15 -0.04 3.93 4.22 1k6nL1 ALA 53 H -0.06 0.38 -0.29 -0.55 8.40 7.89 1k6nL1 ALA 53 HA -0.17 -0.02 0.36 -0.75 4.34 3.76 1k6nL1 ALA 53 HB3 -0.38 0.11 0.22 -0.04 1.41 1.32 1k6nL1 VAL 54 H -0.17 0.36 -0.17 -0.55 8.24 7.71 1k6nL1 VAL 54 HA -0.39 0.03 0.58 -0.75 4.13 3.60 1k6nL1 VAL 54 HB -0.02 -0.03 0.07 -0.04 2.12 2.11 1k6nL1 VAL 54 HG13 -0.03 0.03 0.01 -0.04 0.97 0.94 1k6nL1 VAL 54 HG23 0.20 0.04 0.05 -0.04 0.95 1.20 1k6nL1 LEU 55 H -0.01 0.39 -0.10 -0.55 8.37 8.11 1k6nL1 LEU 55 HA -0.00 -0.01 0.39 -0.75 4.35 3.98 1k6nL1 LEU 55 HB2 -0.10 0.16 0.19 -0.04 1.64 1.86 1k6nL1 LEU 55 HB3 -0.07 -0.05 0.11 -0.04 1.64 1.59 1k6nL1 LEU 55 HG 0.03 0.18 0.16 -0.04 1.64 1.97 1k6nL1 LEU 55 HD13 -0.32 -0.05 0.02 -0.04 0.93 0.54 1k6nL1 LEU 55 HD23 0.07 -0.02 0.05 -0.04 0.89 0.94 1k6nL1 GLN 56 H -0.11 0.18 -0.59 -0.55 8.47 7.40 1k6nL1 GLN 56 HA -0.04 0.09 0.66 -0.75 4.36 4.31 1k6nL1 GLN 56 HB2 -0.04 0.07 0.07 -0.04 2.15 2.20 1k6nL1 GLN 56 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 1k6nL1 GLN 56 HG2 -0.02 -0.03 -0.09 -0.04 2.40 2.23 1k6nL1 GLN 56 HG3 0.01 -0.00 0.07 -0.04 2.39 2.43 1k6nL1 GLN 56 HE21 0.07 0.25 -0.20 -0.04 6.97 7.05 1k6nL1 GLN 56 HE22 0.05 -0.04 -0.12 -0.04 7.69 7.54 1k6nL1 GLY 57 H -0.17 0.23 -0.16 -0.55 8.43 7.79 1k6nL1 GLY 57 HA2 -0.14 -0.00 0.36 -0.51 4.01 3.71 1k6nL1 GLY 57 HA3 -0.06 0.03 0.40 -0.51 4.01 3.86 1k6nL1 THR 58 H -0.28 0.58 0.15 -0.55 8.28 8.18 1k6nL1 THR 58 HA -0.04 0.04 0.61 -0.75 4.39 4.25 1k6nL1 THR 58 HB -0.02 0.22 -0.22 -0.04 4.32 4.26 1k6nL1 THR 58 HG23 -0.02 0.00 -0.21 -0.04 1.22 0.95 1k6nL1 TRP 59 H 0.18 0.11 0.16 -0.55 7.97 7.88 1k6nL1 TRP 59 HA 0.04 0.24 0.84 -0.75 4.62 4.99 1k6nL1 TRP 59 HB2 0.03 -0.01 0.07 -0.04 3.23 3.28 1k6nL1 TRP 59 HB3 0.03 0.01 0.09 -0.04 3.23 3.32 1k6nL1 TRP 59 HD1 0.03 0.00 -0.07 -0.04 7.22 7.13 1k6nL1 TRP 59 HE1 0.03 0.01 -0.06 -0.04 10.20 10.13 1k6nL1 TRP 59 HE3 0.03 -0.02 0.10 -0.04 7.59 7.66 1k6nL1 TRP 59 HZ2 0.03 -0.01 -0.04 -0.04 7.44 7.37 1k6nL1 TRP 59 HZ3 0.03 -0.03 0.06 -0.04 7.13 7.15 1k6nL1 TRP 59 HH2 0.03 -0.03 -0.03 -0.04 7.19 7.12 1k6nL1 ASN 60 H 0.14 0.00 0.05 -0.55 8.53 8.18 1k6nL1 ASN 60 HA 0.14 0.16 0.45 -0.75 4.76 4.76 1k6nL1 ASN 60 HB2 0.11 0.05 0.14 -0.04 2.88 3.14 1k6nL1 ASN 60 HB3 0.09 -0.01 0.16 -0.04 2.79 3.00 1k6nL1 ASN 60 HD21 0.08 0.03 -0.01 -0.04 7.03 7.09 1k6nL1 ASN 60 HD22 0.07 0.06 0.01 -0.04 7.74 7.83 1k6nL1 PRO 61 HA 0.11 0.10 0.37 -0.51 4.44 4.51 1k6nL1 PRO 61 HB2 0.08 0.02 0.00 -0.04 2.28 2.34 1k6nL1 PRO 61 HB3 0.08 0.06 0.12 -0.04 2.02 2.24 1k6nL1 PRO 61 HG2 0.08 0.02 0.11 -0.04 2.03 2.21 1k6nL1 PRO 61 HG3 0.09 0.10 0.13 -0.04 2.03 2.31 1k6nL1 PRO 61 HD2 0.11 0.04 0.24 -0.04 3.68 4.03 1k6nL1 PRO 61 HD3 0.13 0.33 0.37 -0.04 3.65 4.44 1k6nL1 GLN 62 H 0.14 0.10 -0.21 -0.55 8.47 7.95 1k6nL1 GLN 62 HA 0.32 0.05 0.50 -0.75 4.36 4.48 1k6nL1 GLN 62 HB2 0.16 -0.01 -0.02 -0.04 2.15 2.24 1k6nL1 GLN 62 HB3 0.28 0.03 0.06 -0.04 2.02 2.34 1k6nL1 GLN 62 HG2 0.22 -0.04 0.01 -0.04 2.40 2.55 1k6nL1 GLN 62 HG3 0.17 0.01 0.02 -0.04 2.39 2.55 1k6nL1 GLN 62 HE21 0.53 0.02 -0.01 -0.04 6.97 7.47 1k6nL1 GLN 62 HE22 0.28 -0.01 -0.02 -0.04 7.69 7.91 1k6nL1 LEU 63 H 0.13 0.30 -0.42 -0.55 8.37 7.83 1k6nL1 LEU 63 HA 0.13 0.14 0.74 -0.75 4.35 4.60 1k6nL1 LEU 63 HB2 0.08 0.05 0.09 -0.04 1.64 1.82 1k6nL1 LEU 63 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 1k6nL1 LEU 63 HG 0.08 -0.13 -0.12 -0.04 1.64 1.43 1k6nL1 LEU 63 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 1k6nL1 LEU 63 HD23 0.05 0.03 -0.07 -0.04 0.89 0.86 1k6nL1 ILE 64 H 0.09 0.32 0.04 -0.55 8.25 8.15 1k6nL1 ILE 64 HA 0.03 0.01 0.29 -0.75 4.18 3.76 1k6nL1 ILE 64 HB 0.06 -0.02 0.02 -0.04 1.89 1.92 1k6nL1 ILE 64 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 1k6nL1 ILE 64 HG13 0.09 0.07 -0.45 -0.04 1.21 0.87 1k6nL1 ILE 64 HG23 0.02 0.00 -0.10 -0.04 0.93 0.81 1k6nL1 ILE 64 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 1k6nL1 SER 65 H 0.02 0.21 0.12 -0.55 8.46 8.27 1k6nL1 SER 65 HA -0.03 0.20 0.63 -0.75 4.49 4.53 1k6nL1 SER 65 HB2 0.03 0.09 -0.21 -0.04 3.95 3.82 1k6nL1 SER 65 HB3 0.08 0.03 0.01 -0.04 3.93 4.01 1k6nL1 VAL 66 H -0.05 0.54 0.09 -0.55 8.24 8.27 1k6nL1 VAL 66 HA 0.01 0.13 0.78 -0.75 4.13 4.29 1k6nL1 VAL 66 HB 0.09 -0.03 0.25 -0.04 2.12 2.39 1k6nL1 VAL 66 HG13 0.10 -0.00 -0.18 -0.04 0.97 0.85 1k6nL1 VAL 66 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.91 1k6nL1 TYR 67 H 0.11 0.19 0.08 -0.55 8.29 8.12 1k6nL1 TYR 67 HA -0.24 0.13 0.67 -0.75 4.56 4.37 1k6nL1 TYR 67 HB2 -0.11 -0.04 0.05 -0.04 3.06 2.92 1k6nL1 TYR 67 HB3 -0.18 0.22 -0.04 -0.04 2.98 2.94 1k6nL1 TYR 67 HD2 -0.04 0.08 -0.07 -0.04 7.15 7.08 1k6nL1 TYR 67 HE2 0.05 0.02 -0.07 -0.04 6.85 6.82 1k6nL1 PRO 68 HA -1.03 0.01 0.44 -0.51 4.44 3.35 1k6nL1 PRO 68 HB2 -0.61 0.17 -0.26 -0.04 2.28 1.54 1k6nL1 PRO 68 HB3 -1.99 -0.00 -0.03 -0.04 2.02 -0.04 1k6nL1 PRO 68 HG2 -0.39 0.19 -0.14 -0.04 2.03 1.65 1k6nL1 PRO 68 HG3 -0.99 0.05 -0.31 -0.04 2.03 0.74 1k6nL1 PRO 68 HD2 -0.14 0.06 0.07 -0.04 3.68 3.63 1k6nL1 PRO 68 HD3 -0.69 0.08 0.02 -0.04 3.65 3.01 1k6nL1 PRO 69 HA -0.10 0.21 0.59 -0.51 4.44 4.62 1k6nL1 PRO 69 HB2 0.08 0.08 -0.14 -0.04 2.28 2.27 1k6nL1 PRO 69 HB3 -0.24 0.00 0.08 -0.04 2.02 1.82 1k6nL1 PRO 69 HG2 0.20 0.02 0.00 -0.04 2.03 2.21 1k6nL1 PRO 69 HG3 -0.08 0.01 -0.03 -0.04 2.03 1.89 1k6nL1 PRO 69 HD2 -0.45 0.12 0.07 -0.04 3.68 3.38 1k6nL1 PRO 69 HD3 -0.28 0.19 0.17 -0.04 3.65 3.69 1k6nL1 ALA 70 H 0.16 0.14 0.19 -0.55 8.40 8.33 1k6nL1 ALA 70 HA -0.06 0.19 0.53 -0.75 4.34 4.24 1k6nL1 ALA 70 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1k6nL1 LEU 71 H -0.11 0.22 0.15 -0.55 8.37 8.08 1k6nL1 LEU 71 HA -0.17 0.05 0.29 -0.75 4.35 3.77 1k6nL1 LEU 71 HB2 -0.11 -0.05 0.07 -0.04 1.64 1.51 1k6nL1 LEU 71 HB3 -0.13 0.07 -0.01 -0.04 1.64 1.54 1k6nL1 LEU 71 HG -0.20 -0.01 0.08 -0.04 1.64 1.47 1k6nL1 LEU 71 HD13 -0.10 0.02 -0.03 -0.04 0.93 0.79 1k6nL1 LEU 71 HD23 -0.73 0.02 -0.10 -0.04 0.89 0.03 1k6nL1 GLU 72 H -0.10 0.02 -0.47 -0.55 8.60 7.51 1k6nL1 GLU 72 HA -0.11 0.09 0.35 -0.75 4.29 3.86 1k6nL1 GLU 72 HB2 -0.30 -0.03 0.01 -0.04 2.09 1.73 1k6nL1 GLU 72 HB3 -0.27 0.03 -0.00 -0.04 1.99 1.70 1k6nL1 GLU 72 HG2 -0.15 0.01 0.01 -0.04 2.34 2.17 1k6nL1 GLU 72 HG3 -0.12 0.04 0.03 -0.04 2.34 2.25 1k6nL1 TYR 73 H 0.03 0.54 -0.23 -0.55 8.29 8.08 1k6nL1 TYR 73 HA -0.00 0.05 0.48 -0.75 4.56 4.33 1k6nL1 TYR 73 HB2 0.00 0.18 -0.01 -0.04 3.06 3.19 1k6nL1 TYR 73 HB3 0.06 0.03 -0.11 -0.04 2.98 2.92 1k6nL1 TYR 73 HD2 -0.02 0.03 0.08 -0.04 7.15 7.21 1k6nL1 TYR 73 HE2 -0.03 -0.02 0.07 -0.04 6.85 6.83 1k6nL1 GLY 74 H 0.00 0.39 -0.35 -0.55 8.43 7.92 1k6nL1 GLY 74 HA2 -0.07 0.22 0.49 -0.51 4.01 4.13 1k6nL1 GLY 74 HA3 -0.02 -0.02 0.43 -0.51 4.01 3.88 1k6nL1 LEU 75 H -0.07 0.16 0.15 -0.55 8.37 8.06 1k6nL1 LEU 75 HA -0.73 0.04 0.77 -0.75 4.35 3.68 1k6nL1 LEU 75 HB2 -0.12 -0.01 0.10 -0.04 1.64 1.58 1k6nL1 LEU 75 HB3 -0.32 -0.03 0.15 -0.04 1.64 1.39 1k6nL1 LEU 75 HG -0.35 0.04 -0.53 -0.04 1.64 0.77 1k6nL1 LEU 75 HD13 -0.16 0.02 0.00 -0.04 0.93 0.76 1k6nL1 LEU 75 HD23 -0.96 0.01 -0.30 -0.04 0.89 -0.40 1k6nL1 GLY 76 H 0.17 0.50 -0.33 -0.55 8.43 8.22 1k6nL1 GLY 76 HA2 0.19 0.08 0.78 -0.51 4.01 4.55 1k6nL1 GLY 76 HA3 0.16 0.05 0.35 -0.51 4.01 4.05 1k6nL1 GLY 77 H 0.10 0.05 0.14 -0.55 8.43 8.17 1k6nL1 GLY 77 HA2 -0.00 0.10 0.55 -0.51 4.01 4.15 1k6nL1 GLY 77 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 1k6nL1 ALA 78 H -0.15 0.15 0.12 -0.55 8.40 7.97 1k6nL1 ALA 78 HA -0.48 0.24 0.80 -0.75 4.34 4.15 1k6nL1 ALA 78 HB3 -0.68 0.03 -0.17 -0.04 1.41 0.55 1k6nL1 PRO 79 HA -0.10 0.08 0.52 -0.51 4.44 4.44 1k6nL1 PRO 79 HB2 -0.07 -0.08 -0.03 -0.04 2.28 2.06 1k6nL1 PRO 79 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 1k6nL1 PRO 79 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1k6nL1 PRO 79 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1k6nL1 PRO 79 HD2 -0.54 0.20 0.14 -0.04 3.68 3.43 1k6nL1 PRO 79 HD3 -0.14 0.23 0.14 -0.04 3.65 3.84 1k6nL1 LEU 80 H -0.12 0.22 0.19 -0.55 8.37 8.12 1k6nL1 LEU 80 HA -0.22 -0.03 0.41 -0.75 4.35 3.76 1k6nL1 LEU 80 HB2 -0.22 -0.05 0.22 -0.04 1.64 1.54 1k6nL1 LEU 80 HB3 -0.51 0.10 0.03 -0.04 1.64 1.21 1k6nL1 LEU 80 HG -0.13 0.03 0.12 -0.04 1.64 1.62 1k6nL1 LEU 80 HD13 -0.53 0.03 0.02 -0.04 0.93 0.40 1k6nL1 LEU 80 HD23 -0.17 0.00 0.02 -0.04 0.89 0.71 1k6nL1 ALA 81 H -0.16 0.13 0.00 -0.55 8.40 7.83 1k6nL1 ALA 81 HA -0.18 0.11 0.33 -0.75 4.34 3.85 1k6nL1 ALA 81 HB3 -0.09 0.03 0.12 -0.04 1.41 1.43 1k6nL1 LYS 82 H -0.13 0.07 -1.03 -0.55 8.42 6.78 1k6nL1 LYS 82 HA -0.06 0.23 0.53 -0.75 4.32 4.26 1k6nL1 LYS 82 HB2 -0.11 -0.03 0.01 -0.04 1.87 1.69 1k6nL1 LYS 82 HB3 0.04 0.01 0.14 -0.04 1.79 1.94 1k6nL1 LYS 82 HG2 -0.02 0.06 -0.27 -0.04 1.46 1.18 1k6nL1 LYS 82 HG3 -0.02 -0.11 -0.08 -0.04 1.46 1.20 1k6nL1 LYS 82 HD2 0.09 -0.02 0.00 -0.04 1.69 1.73 1k6nL1 LYS 82 HD3 0.12 0.03 0.01 -0.04 1.68 1.80 1k6nL1 LYS 82 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1k6nL1 LYS 82 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 1k6nL1 GLY 83 H -0.15 0.35 -0.09 -0.55 8.43 8.00 1k6nL1 GLY 83 HA2 -0.12 0.22 0.09 -0.51 4.01 3.69 1k6nL1 GLY 83 HA3 -0.20 0.15 0.68 -0.51 4.01 4.14 1k6nL1 GLY 84 H -0.19 0.61 -0.34 -0.55 8.43 7.97 1k6nL1 GLY 84 HA2 -0.13 0.04 0.57 -0.51 4.01 3.97 1k6nL1 GLY 84 HA3 -0.15 0.05 0.17 -0.51 4.01 3.57 1k6nL1 LEU 85 H -0.17 0.39 -0.02 -0.55 8.37 8.03 1k6nL1 LEU 85 HA -0.17 -0.01 0.15 -0.75 4.35 3.57 1k6nL1 LEU 85 HB2 -0.20 0.15 0.10 -0.04 1.64 1.65 1k6nL1 LEU 85 HB3 -0.16 0.05 -0.00 -0.04 1.64 1.49 1k6nL1 LEU 85 HG -0.58 -0.13 -0.03 -0.04 1.64 0.86 1k6nL1 LEU 85 HD13 -0.69 0.05 -0.09 -0.04 0.93 0.17 1k6nL1 LEU 85 HD23 -0.47 -0.01 0.01 -0.04 0.89 0.38 1k6nL1 TRP 86 H 0.08 0.22 -0.38 -0.55 7.97 7.33 1k6nL1 TRP 86 HA -0.19 -0.02 0.17 -0.75 4.62 3.83 1k6nL1 TRP 86 HB2 -0.26 0.03 -0.33 -0.04 3.23 2.62 1k6nL1 TRP 86 HB3 -0.24 0.17 -0.11 -0.04 3.23 3.00 1k6nL1 TRP 86 HD1 -0.88 0.05 -0.13 -0.04 7.22 6.21 1k6nL1 TRP 86 HE1 -1.41 0.23 0.06 -0.04 10.20 9.04 1k6nL1 TRP 86 HE3 -0.32 0.04 -0.39 -0.04 7.59 6.88 1k6nL1 TRP 86 HZ2 -0.48 0.02 0.03 -0.04 7.44 6.96 1k6nL1 TRP 86 HZ3 -0.43 -0.00 0.05 -0.04 7.13 6.71 1k6nL1 TRP 86 HH2 -0.06 0.16 0.14 -0.04 7.19 7.39 1k6nL1 GLN 87 H 0.15 0.41 -0.19 -0.55 8.47 8.29 1k6nL1 GLN 87 HA -0.18 0.08 0.65 -0.75 4.36 4.15 1k6nL1 GLN 87 HB2 -0.13 0.12 0.26 -0.04 2.15 2.36 1k6nL1 GLN 87 HB3 -0.29 -0.06 0.06 -0.04 2.02 1.69 1k6nL1 GLN 87 HG2 -0.31 0.00 0.08 -0.04 2.40 2.14 1k6nL1 GLN 87 HG3 0.09 0.18 0.13 -0.04 2.39 2.75 1k6nL1 GLN 87 HE21 -0.01 0.33 0.06 -0.04 6.97 7.30 1k6nL1 GLN 87 HE22 -1.21 -0.03 0.01 -0.04 7.69 6.41 1k6nL1 ILE 88 H -0.13 0.50 -0.10 -0.55 8.25 7.97 1k6nL1 ILE 88 HA -0.14 0.04 0.34 -0.75 4.18 3.67 1k6nL1 ILE 88 HB -0.09 0.05 0.12 -0.04 1.89 1.93 1k6nL1 ILE 88 HG12 -0.07 -0.02 -0.00 -0.04 1.49 1.36 1k6nL1 ILE 88 HG13 -0.10 0.21 0.00 -0.04 1.21 1.28 1k6nL1 ILE 88 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1k6nL1 ILE 88 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 1k6nL1 ILE 89 H -0.15 0.67 0.06 -0.55 8.25 8.27 1k6nL1 ILE 89 HA -0.15 -0.06 0.38 -0.75 4.18 3.60 1k6nL1 ILE 89 HB -0.17 0.09 0.16 -0.04 1.89 1.93 1k6nL1 ILE 89 HG12 -0.07 -0.09 0.06 -0.04 1.49 1.36 1k6nL1 ILE 89 HG13 -0.08 0.36 0.10 -0.04 1.21 1.55 1k6nL1 ILE 89 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1k6nL1 ILE 89 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 1k6nL1 THR 90 H -0.57 0.75 -0.19 -0.55 8.28 7.71 1k6nL1 THR 90 HA -0.32 -0.07 0.48 -0.75 4.39 3.73 1k6nL1 THR 90 HB -0.82 0.17 0.20 -0.04 4.32 3.83 1k6nL1 THR 90 HG23 -0.41 -0.01 -0.07 -0.04 1.22 0.69 1k6nL1 ILE 91 H -0.29 0.54 -0.12 -0.55 8.25 7.83 1k6nL1 ILE 91 HA -0.18 -0.03 0.43 -0.75 4.18 3.65 1k6nL1 ILE 91 HB -0.14 0.16 0.28 -0.04 1.89 2.15 1k6nL1 ILE 91 HG12 -0.12 -0.06 0.06 -0.04 1.49 1.33 1k6nL1 ILE 91 HG13 -0.21 0.14 0.07 -0.04 1.21 1.17 1k6nL1 ILE 91 HG23 -0.01 -0.04 -0.15 -0.04 0.93 0.69 1k6nL1 ILE 91 HD13 -0.08 -0.03 -0.01 -0.04 0.88 0.72 1k6nL1 CYS 92 H -0.18 0.62 -0.14 -0.55 8.50 8.25 1k6nL1 CYS 92 HA 0.02 -0.03 0.38 -0.75 4.58 4.20 1k6nL1 CYS 92 HB2 -0.15 0.13 0.17 -0.04 2.97 3.08 1k6nL1 CYS 92 HB3 -0.11 0.05 0.04 -0.04 2.97 2.91 1k6nL1 ALA 93 H -0.35 0.70 0.01 -0.55 8.40 8.20 1k6nL1 ALA 93 HA -0.79 -0.01 0.44 -0.75 4.34 3.23 1k6nL1 ALA 93 HB3 -0.71 0.03 0.10 -0.04 1.41 0.80 1k6nL1 THR 94 H -0.37 0.60 -0.03 -0.55 8.28 7.94 1k6nL1 THR 94 HA -0.24 -0.06 0.39 -0.75 4.39 3.73 1k6nL1 THR 94 HB -0.20 0.21 0.18 -0.04 4.32 4.46 1k6nL1 THR 94 HG23 -0.09 -0.03 -0.06 -0.04 1.22 1.00 1k6nL1 GLY 95 H -0.49 0.55 -0.31 -0.55 8.43 7.64 1k6nL1 GLY 95 HA2 -0.69 -0.06 0.25 -0.51 4.01 3.00 1k6nL1 GLY 95 HA3 -1.80 0.06 0.31 -0.51 4.01 2.07 1k6nL1 ALA 96 H -0.55 0.63 -0.14 -0.55 8.40 7.78 1k6nL1 ALA 96 HA 0.00 -0.07 0.43 -0.75 4.34 3.94 1k6nL1 ALA 96 HB3 -0.29 0.02 0.12 -0.04 1.41 1.22 1k6nL1 PHE 97 H -0.42 0.75 0.00 -0.55 8.34 8.12 1k6nL1 PHE 97 HA 0.11 -0.01 0.33 -0.75 4.62 4.30 1k6nL1 PHE 97 HB2 -0.18 0.07 0.16 -0.04 3.15 3.16 1k6nL1 PHE 97 HB3 -0.18 -0.07 0.01 -0.04 3.06 2.78 1k6nL1 PHE 97 HD2 -0.32 -0.04 -0.11 -0.04 7.28 6.76 1k6nL1 PHE 97 HE2 -0.73 0.00 -0.06 -0.04 7.38 6.55 1k6nL1 PHE 97 HZ -0.39 0.01 -0.04 -0.04 7.32 6.85 1k6nL1 VAL 98 H 0.03 0.65 0.05 -0.55 8.24 8.42 1k6nL1 VAL 98 HA 0.05 -0.02 0.38 -0.75 4.13 3.79 1k6nL1 VAL 98 HB -0.04 0.11 0.11 -0.04 2.12 2.26 1k6nL1 VAL 98 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1k6nL1 VAL 98 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1k6nL1 SER 99 H 0.06 0.59 -0.19 -0.55 8.46 8.37 1k6nL1 SER 99 HA 0.21 -0.08 0.50 -0.75 4.49 4.36 1k6nL1 SER 99 HB2 0.21 0.24 0.23 -0.04 3.95 4.59 1k6nL1 SER 99 HB3 0.30 -0.09 0.11 -0.04 3.93 4.21 1k6nL1 TRP 100 H 0.40 0.75 -0.03 -0.55 7.97 8.54 1k6nL1 TRP 100 HA 0.10 -0.03 0.33 -0.75 4.62 4.27 1k6nL1 TRP 100 HB2 0.15 0.04 0.13 -0.04 3.23 3.51 1k6nL1 TRP 100 HB3 0.28 0.14 0.17 -0.04 3.23 3.78 1k6nL1 TRP 100 HD1 -0.36 -0.00 -0.20 -0.04 7.22 6.62 1k6nL1 TRP 100 HE1 -0.27 -0.02 -0.02 -0.04 10.20 9.84 1k6nL1 TRP 100 HE3 0.08 0.02 0.02 -0.04 7.59 7.67 1k6nL1 TRP 100 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1k6nL1 TRP 100 HZ3 0.07 0.01 0.00 -0.04 7.13 7.17 1k6nL1 TRP 100 HH2 0.12 -0.00 -0.00 -0.04 7.19 7.27 1k6nL1 ALA 101 H 0.35 0.49 -0.31 -0.55 8.40 8.38 1k6nL1 ALA 101 HA 0.33 0.01 0.54 -0.75 4.34 4.47 1k6nL1 ALA 101 HB3 0.19 0.04 0.12 -0.04 1.41 1.72 1k6nL1 LEU 102 H -0.09 0.62 0.07 -0.55 8.37 8.43 1k6nL1 LEU 102 HA -0.25 0.01 0.41 -0.75 4.35 3.77 1k6nL1 LEU 102 HB2 -0.91 0.12 0.22 -0.04 1.64 1.03 1k6nL1 LEU 102 HB3 -1.47 -0.12 0.08 -0.04 1.64 0.10 1k6nL1 LEU 102 HG -0.20 0.13 0.08 -0.04 1.64 1.62 1k6nL1 LEU 102 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.72 1k6nL1 LEU 102 HD23 -0.19 -0.01 0.02 -0.04 0.89 0.67 1k6nL1 ARG 103 H -0.14 0.59 -0.23 -0.55 8.46 8.13 1k6nL1 ARG 103 HA 0.01 -0.09 0.47 -0.75 4.34 3.98 1k6nL1 ARG 103 HB2 0.02 -0.10 -0.08 -0.04 1.90 1.70 1k6nL1 ARG 103 HB3 -0.22 0.17 0.08 -0.04 1.80 1.79 1k6nL1 ARG 103 HG2 -0.28 -0.01 -0.17 -0.04 1.67 1.17 1k6nL1 ARG 103 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.58 1k6nL1 ARG 103 HD2 -0.08 -0.04 -0.06 -0.04 3.22 3.00 1k6nL1 ARG 103 HD3 -0.39 -0.02 -0.00 -0.04 3.22 2.76 1k6nL1 GLU 104 H -0.17 0.42 -0.23 -0.55 8.60 8.07 1k6nL1 GLU 104 HA -0.14 0.01 0.41 -0.75 4.29 3.81 1k6nL1 GLU 104 HB2 -0.01 0.27 0.29 -0.04 2.09 2.59 1k6nL1 GLU 104 HB3 -0.00 -0.11 0.07 -0.04 1.99 1.90 1k6nL1 GLU 104 HG2 -0.27 -0.06 0.06 -0.04 2.34 2.04 1k6nL1 GLU 104 HG3 -0.42 0.38 0.19 -0.04 2.34 2.45 1k6nL1 VAL 105 H -0.07 0.37 -0.29 -0.55 8.24 7.71 1k6nL1 VAL 105 HA 0.08 0.01 0.44 -0.75 4.13 3.91 1k6nL1 VAL 105 HB -0.12 0.31 0.25 -0.04 2.12 2.52 1k6nL1 VAL 105 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.65 1k6nL1 VAL 105 HG23 -0.10 0.03 0.04 -0.04 0.95 0.88 1k6nL1 GLU 106 H -0.05 0.42 -0.11 -0.55 8.60 8.32 1k6nL1 GLU 106 HA 0.03 0.14 0.41 -0.75 4.29 4.11 1k6nL1 GLU 106 HB2 0.07 0.10 0.26 -0.04 2.09 2.48 1k6nL1 GLU 106 HB3 0.08 -0.04 -0.01 -0.04 1.99 1.98 1k6nL1 GLU 106 HG2 0.10 0.15 0.19 -0.04 2.34 2.74 1k6nL1 GLU 106 HG3 0.09 0.15 0.14 -0.04 2.34 2.68 1k6nL1 ILE 107 H -0.09 0.61 -0.12 -0.55 8.25 8.10 1k6nL1 ILE 107 HA -0.30 0.03 0.45 -0.75 4.18 3.61 1k6nL1 ILE 107 HB -0.10 0.10 0.18 -0.04 1.89 2.03 1k6nL1 ILE 107 HG12 -0.18 -0.01 0.01 -0.04 1.49 1.27 1k6nL1 ILE 107 HG13 -0.33 -0.05 -0.02 -0.04 1.21 0.77 1k6nL1 ILE 107 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.69 1k6nL1 ILE 107 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.63 1k6nL1 CYS 108 H 0.01 0.60 -0.10 -0.55 8.50 8.46 1k6nL1 CYS 108 HA -0.01 -0.07 0.37 -0.75 4.58 4.12 1k6nL1 CYS 108 HB2 0.24 0.22 0.22 -0.04 2.97 3.60 1k6nL1 CYS 108 HB3 0.06 0.03 -0.17 -0.04 2.97 2.86 1k6nL1 ARG 109 H 0.08 0.41 -0.31 -0.55 8.46 8.08 1k6nL1 ARG 109 HA 0.06 0.04 0.50 -0.75 4.34 4.18 1k6nL1 ARG 109 HB2 0.06 0.19 0.20 -0.04 1.90 2.31 1k6nL1 ARG 109 HB3 0.07 -0.10 -0.03 -0.04 1.80 1.70 1k6nL1 ARG 109 HG2 0.17 -0.07 0.02 -0.04 1.67 1.75 1k6nL1 ARG 109 HG3 0.32 -0.00 0.02 -0.04 1.67 1.97 1k6nL1 ARG 109 HD2 0.06 -0.12 -0.06 -0.04 3.22 3.06 1k6nL1 ARG 109 HD3 0.07 0.07 -0.00 -0.04 3.22 3.31 1k6nL1 LYS 110 H -0.03 0.43 0.01 -0.55 8.42 8.28 1k6nL1 LYS 110 HA 0.04 0.04 0.47 -0.75 4.32 4.11 1k6nL1 LYS 110 HB2 -0.10 -0.01 0.23 -0.04 1.87 1.96 1k6nL1 LYS 110 HB3 -0.06 -0.02 0.20 -0.04 1.79 1.87 1k6nL1 LYS 110 HG2 0.13 0.02 0.05 -0.04 1.46 1.63 1k6nL1 LYS 110 HG3 0.09 0.12 0.04 -0.04 1.46 1.67 1k6nL1 LYS 110 HD2 0.10 -0.12 0.01 -0.04 1.69 1.64 1k6nL1 LYS 110 HD3 0.45 0.07 0.05 -0.04 1.68 2.21 1k6nL1 LYS 110 HE2 -0.22 -0.02 0.03 -0.04 2.99 2.73 1k6nL1 LYS 110 HE3 -0.32 -0.19 -0.05 -0.04 2.99 2.39 1k6nL1 LEU 111 H -0.01 0.44 -0.24 -0.55 8.37 8.02 1k6nL1 LEU 111 HA 0.07 0.12 0.31 -0.75 4.35 4.10 1k6nL1 LEU 111 HB2 -0.03 0.03 0.03 -0.04 1.64 1.63 1k6nL1 LEU 111 HB3 -0.05 -0.09 0.03 -0.04 1.64 1.50 1k6nL1 LEU 111 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 1k6nL1 LEU 111 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 1k6nL1 LEU 111 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.76 1k6nL1 GLY 112 H -0.00 0.25 -0.37 -0.55 8.43 7.77 1k6nL1 GLY 112 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1k6nL1 GLY 112 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 1k6nL1 ILE 113 H -0.07 0.34 0.01 -0.55 8.25 7.98 1k6nL1 ILE 113 HA -0.08 0.14 0.76 -0.75 4.18 4.24 1k6nL1 ILE 113 HB -0.06 -0.16 0.16 -0.04 1.89 1.78 1k6nL1 ILE 113 HG12 -0.06 0.14 0.13 -0.04 1.49 1.66 1k6nL1 ILE 113 HG13 -0.06 0.24 -0.10 -0.04 1.21 1.25 1k6nL1 ILE 113 HG23 -0.06 0.02 -0.10 -0.04 0.93 0.76 1k6nL1 ILE 113 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.76 1k6nL1 GLY 114 H -0.06 0.05 0.15 -0.55 8.43 8.03 1k6nL1 GLY 114 HA2 -0.29 0.15 0.59 -0.51 4.01 3.95 1k6nL1 GLY 114 HA3 0.12 -0.05 0.35 -0.51 4.01 3.92 1k6nL1 TYR 115 H -0.13 0.15 0.15 -0.55 8.29 7.91 1k6nL1 TYR 115 HA 0.05 0.26 0.61 -0.75 4.56 4.73 1k6nL1 TYR 115 HB2 -0.07 0.01 0.12 -0.04 3.06 3.09 1k6nL1 TYR 115 HB3 0.03 -0.03 0.17 -0.04 2.98 3.10 1k6nL1 TYR 115 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.05 1k6nL1 TYR 115 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.80 1k6nL1 HIS 116 H 0.34 0.18 -0.32 -0.55 8.41 8.06 1k6nL1 HIS 116 HA 0.14 0.07 0.04 -0.75 4.63 4.13 1k6nL1 HIS 116 HB2 0.03 0.02 0.03 -0.04 3.26 3.31 1k6nL1 HIS 116 HB3 0.05 0.05 -0.00 -0.04 3.20 3.26 1k6nL1 HIS 116 HD2 -0.06 0.04 -0.00 -0.04 6.97 6.91 1k6nL1 HIS 116 HE1 -0.08 0.03 0.05 -0.04 7.75 7.72 1k6nL1 ILE 117 H 0.19 0.13 -0.13 -0.55 8.25 7.89 1k6nL1 ILE 117 HA 0.15 0.06 0.52 -0.75 4.18 4.15 1k6nL1 ILE 117 HB 0.10 0.08 0.10 -0.04 1.89 2.12 1k6nL1 ILE 117 HG12 0.06 0.02 0.01 -0.04 1.49 1.54 1k6nL1 ILE 117 HG13 0.09 -0.11 -0.00 -0.04 1.21 1.14 1k6nL1 ILE 117 HG23 0.07 0.01 -0.10 -0.04 0.93 0.87 1k6nL1 ILE 117 HD13 0.03 0.03 0.00 -0.04 0.88 0.90 1k6nL1 PRO 118 HA 0.24 0.03 0.45 -0.51 4.44 4.64 1k6nL1 PRO 118 HB2 0.16 0.08 0.08 -0.04 2.28 2.56 1k6nL1 PRO 118 HB3 0.11 0.08 0.08 -0.04 2.02 2.24 1k6nL1 PRO 118 HG2 0.16 0.07 -0.10 -0.04 2.03 2.12 1k6nL1 PRO 118 HG3 0.09 -0.02 -0.11 -0.04 2.03 1.95 1k6nL1 PRO 118 HD2 0.19 0.03 -0.22 -0.04 3.68 3.65 1k6nL1 PRO 118 HD3 0.11 0.11 0.05 -0.04 3.65 3.88 1k6nL1 PHE 119 H 0.31 0.55 -0.28 -0.55 8.34 8.37 1k6nL1 PHE 119 HA 0.11 -0.02 0.25 -0.75 4.62 4.20 1k6nL1 PHE 119 HB2 0.04 0.07 -0.01 -0.04 3.15 3.21 1k6nL1 PHE 119 HB3 0.06 0.31 0.16 -0.04 3.06 3.55 1k6nL1 PHE 119 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 1k6nL1 PHE 119 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 1k6nL1 PHE 119 HZ 0.12 0.01 -0.04 -0.04 7.32 7.36 1k6nL1 ALA 120 H 0.20 0.62 0.10 -0.55 8.40 8.77 1k6nL1 ALA 120 HA -0.28 0.01 0.38 -0.75 4.34 3.71 1k6nL1 ALA 120 HB3 0.05 0.00 0.15 -0.04 1.41 1.57 1k6nL1 PHE 121 H 0.24 0.64 -0.17 -0.55 8.34 8.49 1k6nL1 PHE 121 HA 0.03 -0.02 0.43 -0.75 4.62 4.31 1k6nL1 PHE 121 HB2 0.09 0.01 0.07 -0.04 3.15 3.28 1k6nL1 PHE 121 HB3 0.07 0.21 0.16 -0.04 3.06 3.47 1k6nL1 PHE 121 HD2 0.07 -0.01 0.05 -0.04 7.28 7.35 1k6nL1 PHE 121 HE2 0.01 0.06 -0.04 -0.04 7.38 7.37 1k6nL1 PHE 121 HZ -0.32 0.00 -0.03 -0.04 7.32 6.94 1k6nL1 ALA 122 H 0.04 0.59 -0.20 -0.55 8.40 8.29 1k6nL1 ALA 122 HA -0.27 -0.06 0.33 -0.75 4.34 3.59 1k6nL1 ALA 122 HB3 -0.08 0.05 0.10 -0.04 1.41 1.44 1k6nL1 PHE 123 H 0.22 0.45 -0.64 -0.55 8.34 7.82 1k6nL1 PHE 123 HA -0.07 0.07 0.56 -0.75 4.62 4.43 1k6nL1 PHE 123 HB2 -0.07 0.34 0.20 -0.04 3.15 3.58 1k6nL1 PHE 123 HB3 -0.03 -0.04 -0.00 -0.04 3.06 2.95 1k6nL1 PHE 123 HD2 -0.16 0.06 0.01 -0.04 7.28 7.15 1k6nL1 PHE 123 HE2 -0.32 -0.01 -0.03 -0.04 7.38 6.98 1k6nL1 PHE 123 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 1k6nL1 ALA 124 H 0.06 0.37 0.03 -0.55 8.40 8.31 1k6nL1 ALA 124 HA 0.06 0.05 0.54 -0.75 4.34 4.23 1k6nL1 ALA 124 HB3 0.02 0.03 0.15 -0.04 1.41 1.58 1k6nL1 ILE 125 H -0.38 0.50 -0.05 -0.55 8.25 7.77 1k6nL1 ILE 125 HA -0.17 0.01 0.31 -0.75 4.18 3.57 1k6nL1 ILE 125 HB -0.29 0.11 0.08 -0.04 1.89 1.75 1k6nL1 ILE 125 HG12 -0.42 -0.05 -0.04 -0.04 1.49 0.94 1k6nL1 ILE 125 HG13 -1.32 0.07 -0.04 -0.04 1.21 -0.12 1k6nL1 ILE 125 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1k6nL1 ILE 125 HD13 -0.35 0.01 -0.18 -0.04 0.88 0.32 1k6nL1 LEU 126 H -0.10 0.37 -0.48 -0.55 8.37 7.61 1k6nL1 LEU 126 HA 0.04 -0.00 0.40 -0.75 4.35 4.03 1k6nL1 LEU 126 HB2 -0.18 0.31 0.24 -0.04 1.64 1.97 1k6nL1 LEU 126 HB3 -0.13 0.07 0.02 -0.04 1.64 1.56 1k6nL1 LEU 126 HG 0.16 -0.06 0.09 -0.04 1.64 1.78 1k6nL1 LEU 126 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 1k6nL1 LEU 126 HD23 -0.18 -0.00 -0.01 -0.04 0.89 0.65 1k6nL1 ALA 127 H 0.02 0.46 -0.21 -0.55 8.40 8.13 1k6nL1 ALA 127 HA 0.06 0.03 0.55 -0.75 4.34 4.23 1k6nL1 ALA 127 HB3 0.08 0.04 0.15 -0.04 1.41 1.64 1k6nL1 TYR 128 H 0.15 0.52 -0.02 -0.55 8.29 8.39 1k6nL1 TYR 128 HA 0.12 0.04 0.43 -0.75 4.56 4.39 1k6nL1 TYR 128 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 1k6nL1 TYR 128 HB3 0.01 0.14 0.16 -0.04 2.98 3.25 1k6nL1 TYR 128 HD2 0.14 0.04 -0.06 -0.04 7.15 7.22 1k6nL1 TYR 128 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.70 1k6nL1 LEU 129 H 0.08 0.60 -0.10 -0.55 8.37 8.40 1k6nL1 LEU 129 HA -0.33 0.00 0.37 -0.75 4.35 3.63 1k6nL1 LEU 129 HB2 -0.15 0.08 0.15 -0.04 1.64 1.68 1k6nL1 LEU 129 HB3 -0.90 -0.06 0.03 -0.04 1.64 0.67 1k6nL1 LEU 129 HG 0.10 0.15 0.08 -0.04 1.64 1.92 1k6nL1 LEU 129 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 1k6nL1 LEU 129 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 1k6nL1 THR 130 H -0.01 0.34 -0.56 -0.55 8.28 7.50 1k6nL1 THR 130 HA 0.22 -0.07 0.54 -0.75 4.39 4.33 1k6nL1 THR 130 HB 0.10 0.24 0.29 -0.04 4.32 4.90 1k6nL1 THR 130 HG23 0.15 -0.00 -0.03 -0.04 1.22 1.29 1k6nL1 LEU 131 H 0.05 0.46 -0.05 -0.55 8.37 8.28 1k6nL1 LEU 131 HA 0.24 0.08 0.29 -0.75 4.35 4.20 1k6nL1 LEU 131 HB2 0.23 0.05 0.17 -0.04 1.64 2.05 1k6nL1 LEU 131 HB3 0.32 -0.04 0.07 -0.04 1.64 1.96 1k6nL1 LEU 131 HG 0.14 0.12 0.10 -0.04 1.64 1.96 1k6nL1 LEU 131 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1k6nL1 LEU 131 HD23 0.38 0.00 -0.02 -0.04 0.89 1.21 1k6nL1 VAL 132 H -0.16 0.34 -0.16 -0.55 8.24 7.71 1k6nL1 VAL 132 HA 0.15 0.23 1.01 -0.75 4.13 4.77 1k6nL1 VAL 132 HB -0.01 -0.00 0.17 -0.04 2.12 2.24 1k6nL1 VAL 132 HG13 -0.49 -0.00 -0.03 -0.04 0.97 0.41 1k6nL1 VAL 132 HG23 -0.58 0.03 -0.13 -0.04 0.95 0.23 1k6nL1 LEU 133 H -0.08 0.30 -0.15 -0.55 8.37 7.89 1k6nL1 LEU 133 HA 0.36 0.23 1.09 -0.75 4.35 5.27 1k6nL1 LEU 133 HB2 -0.12 -0.04 -0.09 -0.04 1.64 1.35 1k6nL1 LEU 133 HB3 -0.57 0.13 0.24 -0.04 1.64 1.39 1k6nL1 LEU 133 HG 0.09 0.03 -0.31 -0.04 1.64 1.40 1k6nL1 LEU 133 HD13 0.32 -0.01 0.01 -0.04 0.93 1.22 1k6nL1 LEU 133 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.72 1k6nL1 PHE 134 H -0.35 0.53 0.30 -0.55 8.34 8.27 1k6nL1 PHE 134 HA 0.06 0.01 0.38 -0.75 4.62 4.31 1k6nL1 PHE 134 HB2 0.05 0.04 0.24 -0.04 3.15 3.44 1k6nL1 PHE 134 HB3 0.03 -0.00 0.05 -0.04 3.06 3.10 1k6nL1 PHE 134 HD2 0.03 0.01 -0.04 -0.04 7.28 7.23 1k6nL1 PHE 134 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1k6nL1 PHE 134 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1k6nL1 ARG 135 H 0.20 0.60 0.04 -0.55 8.46 8.75 1k6nL1 ARG 135 HA 0.13 0.07 0.40 -0.75 4.34 4.18 1k6nL1 ARG 135 HB2 0.19 -0.04 0.01 -0.04 1.90 2.02 1k6nL1 ARG 135 HB3 0.22 0.10 0.03 -0.04 1.80 2.10 1k6nL1 ARG 135 HG2 0.12 -0.07 -0.21 -0.04 1.67 1.47 1k6nL1 ARG 135 HG3 0.11 0.05 -0.02 -0.04 1.67 1.77 1k6nL1 ARG 135 HD2 0.20 -0.08 -0.11 -0.04 3.22 3.19 1k6nL1 ARG 135 HD3 0.29 0.01 -0.05 -0.04 3.22 3.42 1k6nL1 PRO 136 HA 0.21 0.02 0.38 -0.51 4.44 4.53 1k6nL1 PRO 136 HB2 -0.02 -0.01 -0.21 -0.04 2.28 1.99 1k6nL1 PRO 136 HB3 0.15 0.11 0.05 -0.04 2.02 2.28 1k6nL1 PRO 136 HG2 0.32 0.12 -0.59 -0.04 2.03 1.85 1k6nL1 PRO 136 HG3 0.27 0.11 -0.09 -0.04 2.03 2.28 1k6nL1 PRO 136 HD2 0.17 -0.12 -0.51 -0.04 3.68 3.18 1k6nL1 PRO 136 HD3 0.23 0.27 -0.12 -0.04 3.65 4.00 1k6nL1 VAL 137 H 0.01 0.52 -0.45 -0.55 8.24 7.78 1k6nL1 VAL 137 HA -0.27 -0.04 0.31 -0.75 4.13 3.38 1k6nL1 VAL 137 HB 0.07 0.18 0.15 -0.04 2.12 2.48 1k6nL1 VAL 137 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 1k6nL1 VAL 137 HG23 -0.08 -0.03 -0.01 -0.04 0.95 0.79 1k6nL1 MET 138 H 0.05 0.47 -0.09 -0.55 8.47 8.35 1k6nL1 MET 138 HA 0.01 -0.02 0.32 -0.75 4.52 4.08 1k6nL1 MET 138 HB2 0.06 0.17 0.22 -0.04 2.15 2.56 1k6nL1 MET 138 HB3 0.03 -0.03 -0.02 -0.04 2.03 1.96 1k6nL1 MET 138 HG2 0.02 -0.08 0.04 -0.04 2.63 2.58 1k6nL1 MET 138 HG3 0.06 0.03 0.10 -0.04 2.56 2.71 1k6nL1 MET 138 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 1k6nL1 MET 139 H 0.02 0.53 -0.28 -0.55 8.47 8.20 1k6nL1 MET 139 HA -0.05 0.10 0.68 -0.75 4.52 4.49 1k6nL1 MET 139 HB2 0.07 -0.01 0.07 -0.04 2.15 2.24 1k6nL1 MET 139 HB3 -0.38 -0.10 -0.02 -0.04 2.03 1.49 1k6nL1 MET 139 HG2 -0.15 0.10 -0.08 -0.04 2.63 2.45 1k6nL1 MET 139 HG3 -0.04 0.06 -0.10 -0.04 2.56 2.45 1k6nL1 MET 139 HE3 -0.39 0.04 0.05 -0.04 2.10 1.75 1k6nL1 GLY 140 H 0.00 1.03 0.10 -0.55 8.43 9.01 1k6nL1 GLY 140 HA2 -0.09 0.04 0.23 -0.51 4.01 3.68 1k6nL1 GLY 140 HA3 -0.00 0.14 0.82 -0.51 4.01 4.45 1k6nL1 ALA 141 H 0.04 0.39 0.10 -0.55 8.40 8.38 1k6nL1 ALA 141 HA -0.31 0.09 -0.05 -0.75 4.34 3.32 1k6nL1 ALA 141 HB3 -0.22 0.03 0.01 -0.04 1.41 1.19 1k6nL1 TRP 142 H -0.68 0.42 0.03 -0.55 7.97 7.19 1k6nL1 TRP 142 HA -0.02 0.06 0.49 -0.75 4.62 4.40 1k6nL1 TRP 142 HB2 -0.15 0.06 0.08 -0.04 3.23 3.17 1k6nL1 TRP 142 HB3 -0.23 -0.03 0.12 -0.04 3.23 3.04 1k6nL1 TRP 142 HD1 -0.01 0.18 0.02 -0.04 7.22 7.36 1k6nL1 TRP 142 HE1 0.04 0.11 -0.32 -0.04 10.20 9.99 1k6nL1 TRP 142 HE3 0.18 0.05 0.10 -0.04 7.59 7.87 1k6nL1 TRP 142 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 1k6nL1 TRP 142 HZ3 0.08 0.08 0.14 -0.04 7.13 7.40 1k6nL1 TRP 142 HH2 0.06 -0.05 0.01 -0.04 7.19 7.16 1k6nL1 GLY 143 H -0.14 -0.00 -0.60 -0.55 8.43 7.14 1k6nL1 GLY 143 HA2 -0.21 0.22 0.09 -0.51 4.01 3.60 1k6nL1 GLY 143 HA3 -0.26 -0.15 0.16 -0.51 4.01 3.25 1k6nL1 TYR 144 H -0.12 0.36 -0.37 -0.55 8.29 7.61 1k6nL1 TYR 144 HA 0.18 0.07 0.66 -0.75 4.56 4.71 1k6nL1 TYR 144 HB2 0.09 0.03 0.02 -0.04 3.06 3.16 1k6nL1 TYR 144 HB3 0.18 -0.00 0.03 -0.04 2.98 3.15 1k6nL1 TYR 144 HD2 0.04 0.01 0.01 -0.04 7.15 7.16 1k6nL1 TYR 144 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 1k6nL1 ALA 145 H 0.07 0.45 -0.08 -0.55 8.40 8.29 1k6nL1 ALA 145 HA 0.24 0.22 0.56 -0.75 4.34 4.60 1k6nL1 ALA 145 HB3 -0.00 -0.03 0.15 -0.04 1.41 1.48 1k6nL1 PHE 146 H -0.44 0.07 0.12 -0.55 8.34 7.53 1k6nL1 PHE 146 HA -1.15 0.20 0.74 -0.75 4.62 3.65 1k6nL1 PHE 146 HB2 -0.88 0.01 0.13 -0.04 3.15 2.37 1k6nL1 PHE 146 HB3 -2.99 0.01 0.07 -0.04 3.06 0.12 1k6nL1 PHE 146 HD2 -0.28 0.16 -0.12 -0.04 7.28 7.00 1k6nL1 PHE 146 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.24 1k6nL1 PHE 146 HZ 0.22 -0.06 -0.04 -0.04 7.32 7.40 1k6nL1 PRO 147 HA -0.29 0.19 0.62 -0.51 4.44 4.44 1k6nL1 PRO 147 HB2 -0.34 -0.11 -0.36 -0.04 2.28 1.43 1k6nL1 PRO 147 HB3 -0.63 0.04 -0.07 -0.04 2.02 1.32 1k6nL1 PRO 147 HG2 0.09 -0.04 -0.18 -0.04 2.03 1.85 1k6nL1 PRO 147 HG3 0.15 0.09 0.01 -0.04 2.03 2.23 1k6nL1 PRO 147 HD2 0.12 0.02 0.22 -0.04 3.68 3.99 1k6nL1 PRO 147 HD3 0.09 0.31 0.26 -0.04 3.65 4.27 1k6nL1 TYR 148 H -0.11 0.52 0.20 -0.55 8.29 8.35 1k6nL1 TYR 148 HA 0.06 0.12 0.61 -0.75 4.56 4.60 1k6nL1 TYR 148 HB2 -0.00 -0.07 0.26 -0.04 3.06 3.21 1k6nL1 TYR 148 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.96 1k6nL1 TYR 148 HD2 -0.08 -0.01 -0.21 -0.04 7.15 6.82 1k6nL1 TYR 148 HE2 -0.76 -0.02 -0.09 -0.04 6.85 5.94 1k6nL1 GLY 149 H 0.12 0.48 0.10 -0.55 8.43 8.58 1k6nL1 GLY 149 HA2 0.03 0.17 0.29 -0.51 4.01 4.00 1k6nL1 GLY 149 HA3 0.04 0.08 0.46 -0.51 4.01 4.08 1k6nL1 ILE 150 H 0.03 0.38 0.12 -0.55 8.25 8.23 1k6nL1 ILE 150 HA -0.19 0.06 0.23 -0.75 4.18 3.52 1k6nL1 ILE 150 HB -0.02 0.11 0.18 -0.04 1.89 2.11 1k6nL1 ILE 150 HG12 -0.17 -0.01 0.02 -0.04 1.49 1.29 1k6nL1 ILE 150 HG13 -0.13 -0.04 0.02 -0.04 1.21 1.02 1k6nL1 ILE 150 HG23 -0.82 -0.01 -0.10 -0.04 0.93 -0.04 1k6nL1 ILE 150 HD13 -0.00 0.04 -0.03 -0.04 0.88 0.84 1k6nL1 TRP 151 H 0.30 0.15 -0.06 -0.55 7.97 7.81 1k6nL1 TRP 151 HA 0.15 0.21 0.87 -0.75 4.62 5.09 1k6nL1 TRP 151 HB2 0.09 0.11 0.10 -0.04 3.23 3.49 1k6nL1 TRP 151 HB3 0.09 0.00 0.02 -0.04 3.23 3.31 1k6nL1 TRP 151 HD1 0.07 0.21 0.12 -0.04 7.22 7.58 1k6nL1 TRP 151 HE1 0.05 -0.03 0.01 -0.04 10.20 10.18 1k6nL1 TRP 151 HE3 0.07 -0.03 0.04 -0.04 7.59 7.63 1k6nL1 TRP 151 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.42 1k6nL1 TRP 151 HZ3 0.05 0.00 0.00 -0.04 7.13 7.14 1k6nL1 TRP 151 HH2 0.04 0.00 -0.01 -0.04 7.19 7.19 1k6nL1 THR 152 H 0.29 0.11 -0.07 -0.55 8.28 8.06 1k6nL1 THR 152 HA 0.26 0.07 0.35 -0.75 4.39 4.31 1k6nL1 THR 152 HB 0.13 0.05 0.01 -0.04 4.32 4.47 1k6nL1 THR 152 HG23 0.17 0.01 -0.02 -0.04 1.22 1.34 1k6nL1 HIS 153 H 0.33 0.37 -0.44 -0.55 8.41 8.13 1k6nL1 HIS 153 HA 0.19 0.09 0.55 -0.75 4.63 4.70 1k6nL1 HIS 153 HB2 0.16 0.07 0.12 -0.04 3.26 3.57 1k6nL1 HIS 153 HB3 0.12 0.17 0.20 -0.04 3.20 3.64 1k6nL1 HIS 153 HD2 -0.26 -0.02 -0.05 -0.04 6.97 6.59 1k6nL1 HIS 153 HE1 -0.16 -0.02 0.06 -0.04 7.75 7.58 1k6nL1 LEU 154 H 0.09 0.21 -0.21 -0.55 8.37 7.92 1k6nL1 LEU 154 HA -0.18 0.03 0.46 -0.75 4.35 3.91 1k6nL1 LEU 154 HB2 0.25 0.21 0.21 -0.04 1.64 2.27 1k6nL1 LEU 154 HB3 0.14 -0.06 0.04 -0.04 1.64 1.72 1k6nL1 LEU 154 HG -0.07 0.12 0.20 -0.04 1.64 1.84 1k6nL1 LEU 154 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 1k6nL1 LEU 154 HD23 -0.48 -0.03 0.02 -0.04 0.89 0.36 1k6nL1 ASP 155 H 0.22 0.33 -0.43 -0.55 8.40 7.97 1k6nL1 ASP 155 HA 0.16 0.00 0.43 -0.75 4.63 4.47 1k6nL1 ASP 155 HB2 0.24 0.17 0.20 -0.04 2.71 3.29 1k6nL1 ASP 155 HB3 0.19 -0.02 -0.01 -0.04 2.70 2.83 1k6nL1 TRP 156 H 0.40 0.54 0.02 -0.55 7.97 8.39 1k6nL1 TRP 156 HA 0.11 0.02 0.45 -0.75 4.62 4.44 1k6nL1 TRP 156 HB2 0.17 0.04 0.22 -0.04 3.23 3.62 1k6nL1 TRP 156 HB3 0.15 0.11 0.26 -0.04 3.23 3.71 1k6nL1 TRP 156 HD1 0.14 0.02 0.03 -0.04 7.22 7.37 1k6nL1 TRP 156 HE1 0.19 0.43 -0.36 -0.04 10.20 10.41 1k6nL1 TRP 156 HE3 0.01 0.02 -0.17 -0.04 7.59 7.41 1k6nL1 TRP 156 HZ2 0.22 0.20 0.03 -0.04 7.44 7.85 1k6nL1 TRP 156 HZ3 -0.04 -0.06 -0.04 -0.04 7.13 6.94 1k6nL1 TRP 156 HH2 0.10 -0.03 -0.02 -0.04 7.19 7.21 1k6nL1 VAL 157 H 0.46 0.48 -0.25 -0.55 8.24 8.38 1k6nL1 VAL 157 HA 0.08 0.02 0.27 -0.75 4.13 3.75 1k6nL1 VAL 157 HB 0.08 0.20 0.19 -0.04 2.12 2.55 1k6nL1 VAL 157 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.78 1k6nL1 VAL 157 HG23 0.17 0.03 0.05 -0.04 0.95 1.16 1k6nL1 SER 158 H 0.07 0.46 -0.18 -0.55 8.46 8.27 1k6nL1 SER 158 HA -0.04 -0.05 0.38 -0.75 4.49 4.03 1k6nL1 SER 158 HB2 0.10 0.00 0.15 -0.04 3.95 4.16 1k6nL1 SER 158 HB3 0.11 0.11 0.21 -0.04 3.93 4.32 1k6nL1 ASN 159 H 0.02 0.79 0.01 -0.55 8.53 8.80 1k6nL1 ASN 159 HA 0.06 -0.01 0.48 -0.75 4.76 4.53 1k6nL1 ASN 159 HB2 -0.02 0.10 0.17 -0.04 2.88 3.09 1k6nL1 ASN 159 HB3 -0.02 -0.02 0.00 -0.04 2.79 2.71 1k6nL1 ASN 159 HD21 0.08 -0.07 -0.04 -0.04 7.03 6.96 1k6nL1 ASN 159 HD22 0.10 0.02 -0.09 -0.04 7.74 7.72 1k6nL1 THR 160 H -0.34 0.79 0.05 -0.55 8.28 8.23 1k6nL1 THR 160 HA -0.22 0.01 0.35 -0.75 4.39 3.78 1k6nL1 THR 160 HB -0.82 0.08 0.07 -0.04 4.32 3.62 1k6nL1 THR 160 HG23 -0.45 -0.02 -0.07 -0.04 1.22 0.64 1k6nL1 GLY 161 H -0.27 0.37 -0.43 -0.55 8.43 7.56 1k6nL1 GLY 161 HA2 -0.48 0.02 0.49 -0.51 4.01 3.53 1k6nL1 GLY 161 HA3 -0.39 0.01 0.36 -0.51 4.01 3.48 1k6nL1 TYR 162 H -0.04 0.57 0.07 -0.55 8.29 8.34 1k6nL1 TYR 162 HA 0.07 0.26 0.41 -0.75 4.56 4.55 1k6nL1 TYR 162 HB2 -0.02 0.20 0.26 -0.04 3.06 3.45 1k6nL1 TYR 162 HB3 -0.00 -0.08 0.13 -0.04 2.98 2.99 1k6nL1 TYR 162 HD2 0.02 0.12 0.06 -0.04 7.15 7.31 1k6nL1 TYR 162 HE2 0.01 -0.06 0.03 -0.04 6.85 6.79 1k6nL1 THR 163 H 0.00 0.27 -0.89 -0.55 8.28 7.11 1k6nL1 THR 163 HA -0.12 -0.03 0.42 -0.75 4.39 3.92 1k6nL1 THR 163 HB -0.43 0.26 0.01 -0.04 4.32 4.13 1k6nL1 THR 163 HG23 -0.74 -0.02 -0.07 -0.04 1.22 0.35 1k6nL1 TYR 164 H 0.28 0.67 -0.16 -0.55 8.29 8.54 1k6nL1 TYR 164 HA 0.12 0.26 0.88 -0.75 4.56 5.06 1k6nL1 TYR 164 HB2 0.59 -0.01 0.08 -0.04 3.06 3.68 1k6nL1 TYR 164 HB3 0.20 -0.06 0.23 -0.04 2.98 3.31 1k6nL1 TYR 164 HD2 0.12 0.20 -0.04 -0.04 7.15 7.38 1k6nL1 TYR 164 HE2 0.03 0.01 0.06 -0.04 6.85 6.91 1k6nL1 GLY 165 H 0.19 0.46 -0.42 -0.55 8.43 8.12 1k6nL1 GLY 165 HA2 0.20 0.08 0.25 -0.51 4.01 4.03 1k6nL1 GLY 165 HA3 0.24 -0.04 0.76 -0.51 4.01 4.46 1k6nL1 ASN 166 H 0.24 0.09 0.14 -0.55 8.53 8.45 1k6nL1 ASN 166 HA 0.11 0.14 0.73 -0.75 4.76 4.99 1k6nL1 ASN 166 HB2 0.23 0.08 0.15 -0.04 2.88 3.29 1k6nL1 ASN 166 HB3 0.38 -0.03 0.20 -0.04 2.79 3.30 1k6nL1 ASN 166 HD21 0.41 0.04 -0.01 -0.04 7.03 7.43 1k6nL1 ASN 166 HD22 0.31 0.05 0.01 -0.04 7.74 8.07 1k6nL1 PHE 167 H 0.02 0.27 0.00 -0.55 8.34 8.07 1k6nL1 PHE 167 HA 0.09 0.12 0.21 -0.75 4.62 4.29 1k6nL1 PHE 167 HB2 -0.19 0.07 0.07 -0.04 3.15 3.06 1k6nL1 PHE 167 HB3 -0.39 -0.01 -0.06 -0.04 3.06 2.56 1k6nL1 PHE 167 HD2 -0.30 0.04 -0.01 -0.04 7.28 6.96 1k6nL1 PHE 167 HE2 0.05 0.03 -0.00 -0.04 7.38 7.41 1k6nL1 PHE 167 HZ -0.03 0.09 -0.04 -0.04 7.32 7.29 1k6nL1 HIS 168 H -0.04 0.02 -0.53 -0.55 8.41 7.31 1k6nL1 HIS 168 HA -0.15 0.08 0.27 -0.75 4.63 4.07 1k6nL1 HIS 168 HB2 -0.04 -0.03 -0.05 -0.04 3.26 3.10 1k6nL1 HIS 168 HB3 -0.23 0.05 -0.07 -0.04 3.20 2.90 1k6nL1 HIS 168 HD2 0.10 0.02 -0.05 -0.04 6.97 6.99 1k6nL1 HIS 168 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 1k6nL1 TYR 169 H 0.26 0.33 -0.52 -0.55 8.29 7.81 1k6nL1 TYR 169 HA 0.14 0.09 0.28 -0.75 4.56 4.32 1k6nL1 TYR 169 HB2 0.32 0.05 -0.08 -0.04 3.06 3.30 1k6nL1 TYR 169 HB3 0.62 0.07 -0.32 -0.04 2.98 3.30 1k6nL1 TYR 169 HD2 -0.11 0.08 0.02 -0.04 7.15 7.10 1k6nL1 TYR 169 HE2 -0.15 0.00 -0.00 -0.04 6.85 6.66 1k6nL1 ASN 170 H -0.58 0.53 -0.31 -0.55 8.53 7.62 1k6nL1 ASN 170 HA -2.35 0.10 0.58 -0.75 4.76 2.33 1k6nL1 ASN 170 HB2 -2.40 0.05 0.16 -0.04 2.88 0.66 1k6nL1 ASN 170 HB3 -1.27 0.07 0.20 -0.04 2.79 1.74 1k6nL1 ASN 170 HD21 -0.41 0.33 0.18 -0.04 7.03 7.09 1k6nL1 ASN 170 HD22 -1.08 0.05 0.06 -0.04 7.74 6.72 1k6nL1 PRO 171 HA -0.09 0.11 0.31 -0.51 4.44 4.26 1k6nL1 PRO 171 HB2 -0.38 0.00 0.02 -0.04 2.28 1.89 1k6nL1 PRO 171 HB3 -0.49 0.08 0.11 -0.04 2.02 1.69 1k6nL1 PRO 171 HG2 -0.93 -0.05 0.13 -0.04 2.03 1.14 1k6nL1 PRO 171 HG3 -2.08 0.08 0.11 -0.04 2.03 0.09 1k6nL1 PRO 171 HD2 -2.27 0.06 0.28 -0.04 3.68 1.71 1k6nL1 PRO 171 HD3 -1.16 0.35 0.35 -0.04 3.65 3.15 1k6nL1 ALA 172 H -0.52 0.20 -0.06 -0.55 8.40 7.47 1k6nL1 ALA 172 HA -0.13 0.06 0.47 -0.75 4.34 4.00 1k6nL1 ALA 172 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 1k6nL1 HIS 173 H -0.31 0.15 -0.46 -0.55 8.41 7.24 1k6nL1 HIS 173 HA -0.07 0.02 0.36 -0.75 4.63 4.19 1k6nL1 HIS 173 HB2 -0.37 -0.05 0.07 -0.04 3.26 2.87 1k6nL1 HIS 173 HB3 -0.39 0.36 0.10 -0.04 3.20 3.24 1k6nL1 HIS 173 HD2 -0.07 0.08 -0.23 -0.04 6.97 6.70 1k6nL1 HIS 173 HE1 0.15 -0.00 -0.06 -0.04 7.75 7.79 1k6nL1 MET 174 H -0.13 0.38 -0.22 -0.55 8.47 7.95 1k6nL1 MET 174 HA -0.13 0.03 0.41 -0.75 4.52 4.07 1k6nL1 MET 174 HB2 -0.10 0.11 0.15 -0.04 2.15 2.27 1k6nL1 MET 174 HB3 -0.12 -0.07 0.03 -0.04 2.03 1.83 1k6nL1 MET 174 HG2 -0.09 0.16 0.05 -0.04 2.63 2.71 1k6nL1 MET 174 HG3 -0.05 0.02 -0.02 -0.04 2.56 2.47 1k6nL1 MET 174 HE3 -0.33 0.02 -0.07 -0.04 2.10 1.69 1k6nL1 ILE 175 H -0.19 0.43 -0.13 -0.55 8.25 7.81 1k6nL1 ILE 175 HA -0.32 0.01 0.41 -0.75 4.18 3.52 1k6nL1 ILE 175 HB -0.40 0.12 0.20 -0.04 1.89 1.78 1k6nL1 ILE 175 HG12 -0.28 -0.04 0.03 -0.04 1.49 1.16 1k6nL1 ILE 175 HG13 -0.20 0.10 0.08 -0.04 1.21 1.15 1k6nL1 ILE 175 HG23 -0.96 -0.01 -0.09 -0.04 0.93 -0.17 1k6nL1 ILE 175 HD13 -0.24 -0.02 -0.04 -0.04 0.88 0.54 1k6nL1 ALA 176 H -0.07 0.70 -0.08 -0.55 8.40 8.40 1k6nL1 ALA 176 HA 0.34 -0.00 0.42 -0.75 4.34 4.34 1k6nL1 ALA 176 HB3 0.14 0.02 -0.03 -0.04 1.41 1.50 1k6nL1 ILE 177 H -0.19 0.53 -0.33 -0.55 8.25 7.72 1k6nL1 ILE 177 HA -0.15 -0.02 0.45 -0.75 4.18 3.71 1k6nL1 ILE 177 HB -0.36 0.19 0.16 -0.04 1.89 1.83 1k6nL1 ILE 177 HG12 -0.40 -0.09 0.02 -0.04 1.49 0.98 1k6nL1 ILE 177 HG13 -0.51 0.35 0.10 -0.04 1.21 1.11 1k6nL1 ILE 177 HG23 -1.00 -0.03 -0.09 -0.04 0.93 -0.23 1k6nL1 ILE 177 HD13 -0.17 -0.02 -0.04 -0.04 0.88 0.60 1k6nL1 SER 178 H -0.27 0.53 -0.09 -0.55 8.46 8.08 1k6nL1 SER 178 HA -0.20 -0.01 0.47 -0.75 4.49 4.00 1k6nL1 SER 178 HB2 -0.48 0.17 0.19 -0.04 3.95 3.79 1k6nL1 SER 178 HB3 -0.36 -0.07 0.04 -0.04 3.93 3.49 1k6nL1 PHE 179 H -0.16 0.46 -0.20 -0.55 8.34 7.89 1k6nL1 PHE 179 HA -0.03 -0.00 0.66 -0.75 4.62 4.50 1k6nL1 PHE 179 HB2 -0.05 0.16 0.22 -0.04 3.15 3.43 1k6nL1 PHE 179 HB3 -0.10 0.04 0.11 -0.04 3.06 3.07 1k6nL1 PHE 179 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.22 1k6nL1 PHE 179 HE2 -0.13 -0.02 -0.07 -0.04 7.38 7.12 1k6nL1 PHE 179 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1k6nL1 PHE 180 H 0.19 0.52 0.03 -0.55 8.34 8.53 1k6nL1 PHE 180 HA 0.11 -0.04 0.33 -0.75 4.62 4.28 1k6nL1 PHE 180 HB2 -0.10 0.12 0.25 -0.04 3.15 3.39 1k6nL1 PHE 180 HB3 0.10 -0.02 0.01 -0.04 3.06 3.11 1k6nL1 PHE 180 HD2 0.04 0.11 0.03 -0.04 7.28 7.41 1k6nL1 PHE 180 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 1k6nL1 PHE 180 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.26 1k6nL1 PHE 181 H 0.16 0.66 -0.21 -0.55 8.34 8.40 1k6nL1 PHE 181 HA 0.08 0.01 0.42 -0.75 4.62 4.38 1k6nL1 PHE 181 HB2 0.00 0.11 0.14 -0.04 3.15 3.36 1k6nL1 PHE 181 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.96 1k6nL1 PHE 181 HD2 0.03 -0.05 -0.09 -0.04 7.28 7.14 1k6nL1 PHE 181 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1k6nL1 PHE 181 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1k6nL1 THR 182 H 0.15 0.57 -0.11 -0.55 8.28 8.34 1k6nL1 THR 182 HA 0.09 -0.02 0.39 -0.75 4.39 4.10 1k6nL1 THR 182 HB 0.10 0.03 0.32 -0.04 4.32 4.74 1k6nL1 THR 182 HG23 0.06 -0.04 0.00 -0.04 1.22 1.21 1k6nL1 ASN 183 H 0.11 0.89 -0.16 -0.55 8.53 8.83 1k6nL1 ASN 183 HA 0.04 -0.05 0.08 -0.75 4.76 4.08 1k6nL1 ASN 183 HB2 -0.01 -0.04 -0.08 -0.04 2.88 2.71 1k6nL1 ASN 183 HB3 0.02 0.16 0.06 -0.04 2.79 2.98 1k6nL1 ASN 183 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.86 1k6nL1 ASN 183 HD22 0.05 0.09 -0.21 -0.04 7.74 7.63 1k6nL1 ALA 184 H 0.13 0.54 -0.14 -0.55 8.40 8.39 1k6nL1 ALA 184 HA 0.07 -0.03 0.44 -0.75 4.34 4.07 1k6nL1 ALA 184 HB3 0.11 0.04 0.15 -0.04 1.41 1.67 1k6nL1 LEU 185 H 0.08 0.58 -0.22 -0.55 8.37 8.27 1k6nL1 LEU 185 HA 0.05 -0.03 0.40 -0.75 4.35 4.02 1k6nL1 LEU 185 HB2 0.06 0.17 0.19 -0.04 1.64 2.02 1k6nL1 LEU 185 HB3 0.06 0.14 0.19 -0.04 1.64 1.99 1k6nL1 LEU 185 HG 0.04 -0.02 0.05 -0.04 1.64 1.68 1k6nL1 LEU 185 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 1k6nL1 LEU 185 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 1k6nL1 ALA 186 H 0.05 0.66 -0.06 -0.55 8.40 8.51 1k6nL1 ALA 186 HA 0.04 -0.03 0.40 -0.75 4.34 3.99 1k6nL1 ALA 186 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1k6nL1 LEU 187 H 0.04 0.68 -0.07 -0.55 8.37 8.47 1k6nL1 LEU 187 HA 0.06 -0.04 0.52 -0.75 4.35 4.13 1k6nL1 LEU 187 HB2 0.04 0.00 0.12 -0.04 1.64 1.75 1k6nL1 LEU 187 HB3 0.05 0.12 0.22 -0.04 1.64 1.99 1k6nL1 LEU 187 HG 0.05 -0.02 -0.07 -0.04 1.64 1.56 1k6nL1 LEU 187 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 1k6nL1 LEU 187 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 1k6nL1 ALA 188 H 0.05 0.83 0.00 -0.55 8.40 8.73 1k6nL1 ALA 188 HA 0.04 -0.03 0.35 -0.75 4.34 3.94 1k6nL1 ALA 188 HB3 0.04 0.07 0.17 -0.04 1.41 1.65 1k6nL1 LEU 189 H 0.08 0.65 0.02 -0.55 8.37 8.57 1k6nL1 LEU 189 HA 0.13 0.00 0.38 -0.75 4.35 4.11 1k6nL1 LEU 189 HB2 0.09 0.06 0.19 -0.04 1.64 1.94 1k6nL1 LEU 189 HB3 0.21 -0.08 0.02 -0.04 1.64 1.74 1k6nL1 LEU 189 HG 0.13 0.22 0.10 -0.04 1.64 2.05 1k6nL1 LEU 189 HD13 0.30 -0.02 -0.02 -0.04 0.93 1.16 1k6nL1 LEU 189 HD23 0.24 -0.02 0.00 -0.04 0.89 1.08 1k6nL1 HIS 190 H 0.10 0.72 -0.03 -0.55 8.41 8.66 1k6nL1 HIS 190 HA -0.06 -0.08 0.26 -0.75 4.63 3.99 1k6nL1 HIS 190 HB2 -0.12 0.02 0.10 -0.04 3.26 3.21 1k6nL1 HIS 190 HB3 -0.06 0.07 0.10 -0.04 3.20 3.27 1k6nL1 HIS 190 HD2 -0.06 0.04 -0.11 -0.04 6.97 6.80 1k6nL1 HIS 190 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 1k6nL1 GLY 191 H 0.04 0.60 -0.01 -0.55 8.43 8.51 1k6nL1 GLY 191 HA2 -0.21 -0.02 0.67 -0.51 4.01 3.93 1k6nL1 GLY 191 HA3 -0.05 0.11 0.29 -0.51 4.01 3.85 1k6nL1 ALA 192 H -0.01 0.53 -0.17 -0.55 8.40 8.20 1k6nL1 ALA 192 HA -0.05 0.01 0.32 -0.75 4.34 3.87 1k6nL1 ALA 192 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1k6nL1 LEU 193 H -0.02 0.68 0.01 -0.55 8.37 8.49 1k6nL1 LEU 193 HA -0.11 0.04 0.32 -0.75 4.35 3.85 1k6nL1 LEU 193 HB2 0.14 0.06 0.07 -0.04 1.64 1.86 1k6nL1 LEU 193 HB3 -0.00 0.02 0.11 -0.04 1.64 1.73 1k6nL1 LEU 193 HG 0.03 -0.04 -0.20 -0.04 1.64 1.39 1k6nL1 LEU 193 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1k6nL1 LEU 193 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.90 1k6nL1 VAL 194 H -0.18 0.50 -0.08 -0.55 8.24 7.93 1k6nL1 VAL 194 HA -0.07 -0.04 0.38 -0.75 4.13 3.65 1k6nL1 VAL 194 HB -0.21 0.13 0.17 -0.04 2.12 2.16 1k6nL1 VAL 194 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.79 1k6nL1 VAL 194 HG23 -0.25 0.02 0.08 -0.04 0.95 0.76 1k6nL1 LEU 195 H -0.10 0.53 -0.20 -0.55 8.37 8.05 1k6nL1 LEU 195 HA -0.06 -0.01 0.35 -0.75 4.35 3.88 1k6nL1 LEU 195 HB2 -0.07 0.15 0.17 -0.04 1.64 1.85 1k6nL1 LEU 195 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 1k6nL1 LEU 195 HG -0.07 0.04 0.08 -0.04 1.64 1.66 1k6nL1 LEU 195 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1k6nL1 LEU 195 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.80 1k6nL1 SER 196 H -0.10 0.58 -0.18 -0.55 8.46 8.22 1k6nL1 SER 196 HA -0.08 0.13 0.27 -0.75 4.49 4.06 1k6nL1 SER 196 HB2 -0.15 -0.08 0.02 -0.04 3.95 3.69 1k6nL1 SER 196 HB3 -0.14 0.02 0.10 -0.04 3.93 3.87 1k6nL1 ALA 197 H -0.08 0.35 -0.40 -0.55 8.40 7.72 1k6nL1 ALA 197 HA -0.07 0.01 0.54 -0.75 4.34 4.06 1k6nL1 ALA 197 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.29 1k6nL1 ALA 198 H -0.06 0.60 0.02 -0.55 8.40 8.42 1k6nL1 ALA 198 HA -0.05 -0.02 0.43 -0.75 4.34 3.96 1k6nL1 ALA 198 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.40 1k6nL1 ASN 199 H -0.05 0.50 -0.39 -0.55 8.53 8.04 1k6nL1 ASN 199 HA -0.04 0.10 0.79 -0.75 4.76 4.86 1k6nL1 ASN 199 HB2 -0.04 0.04 0.13 -0.04 2.88 2.96 1k6nL1 ASN 199 HB3 -0.03 -0.04 0.10 -0.04 2.79 2.78 1k6nL1 ASN 199 HD21 -0.03 -0.08 -0.09 -0.04 7.03 6.79 1k6nL1 ASN 199 HD22 -0.04 0.20 0.03 -0.04 7.74 7.89 1k6nL1 PRO 200 HA -0.05 0.15 0.43 -0.51 4.44 4.46 1k6nL1 PRO 200 HB2 -0.04 0.05 -0.00 -0.04 2.28 2.25 1k6nL1 PRO 200 HB3 -0.06 -0.05 0.13 -0.04 2.02 2.00 1k6nL1 PRO 200 HG2 -0.05 0.10 -0.40 -0.04 2.03 1.64 1k6nL1 PRO 200 HG3 -0.07 -0.05 -0.03 -0.04 2.03 1.83 1k6nL1 PRO 200 HD2 -0.04 0.09 -0.06 -0.04 3.68 3.62 1k6nL1 PRO 200 HD3 -0.05 0.18 -0.79 -0.04 3.65 2.94 1k6nL1 GLU 201 H -0.02 0.05 0.13 -0.55 8.60 8.21 1k6nL1 GLU 201 HA -0.01 0.06 0.48 -0.75 4.29 4.07 1k6nL1 GLU 201 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1k6nL1 GLU 201 HB3 -0.00 0.03 0.05 -0.04 1.99 2.02 1k6nL1 GLU 201 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1k6nL1 GLU 201 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 1k6nL1 LYS 202 H -0.01 0.08 0.15 -0.55 8.42 8.09 1k6nL1 LYS 202 HA -0.01 0.06 0.34 -0.75 4.32 3.95 1k6nL1 LYS 202 HB2 -0.01 0.03 0.15 -0.04 1.87 1.99 1k6nL1 LYS 202 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.87 1k6nL1 LYS 202 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.29 1k6nL1 LYS 202 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.35 1k6nL1 LYS 202 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1k6nL1 LYS 202 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1k6nL1 LYS 202 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1k6nL1 LYS 202 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1k6nL1 GLY 203 H -0.01 0.18 0.17 -0.55 8.43 8.22 1k6nL1 GLY 203 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 1k6nL1 GLY 203 HA3 -0.01 0.06 0.47 -0.51 4.01 4.02 1k6nL1 LYS 204 H -0.01 0.46 -0.28 -0.55 8.42 8.02 1k6nL1 LYS 204 HA -0.01 0.04 0.58 -0.75 4.32 4.17 1k6nL1 LYS 204 HB2 -0.02 0.17 0.00 -0.04 1.87 1.98 1k6nL1 LYS 204 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 1k6nL1 LYS 204 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 1k6nL1 LYS 204 HG3 -0.01 0.01 -0.16 -0.04 1.46 1.26 1k6nL1 LYS 204 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1k6nL1 LYS 204 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1k6nL1 LYS 204 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1k6nL1 LYS 204 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1k6nL1 GLU 205 H -0.02 0.05 0.13 -0.55 8.60 8.21 1k6nL1 GLU 205 HA -0.03 0.10 0.54 -0.75 4.29 4.14 1k6nL1 GLU 205 HB2 -0.04 -0.01 -0.03 -0.04 2.09 1.96 1k6nL1 GLU 205 HB3 -0.03 0.02 0.07 -0.04 1.99 2.01 1k6nL1 GLU 205 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 1k6nL1 GLU 205 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.34 1k6nL1 MET 206 H -0.04 0.05 0.17 -0.55 8.47 8.10 1k6nL1 MET 206 HA -0.07 0.18 0.47 -0.75 4.52 4.35 1k6nL1 MET 206 HB2 -0.04 -0.13 0.20 -0.04 2.15 2.14 1k6nL1 MET 206 HB3 -0.05 0.09 -0.01 -0.04 2.03 2.02 1k6nL1 MET 206 HG2 -0.04 0.18 0.19 -0.04 2.63 2.91 1k6nL1 MET 206 HG3 -0.04 -0.02 0.15 -0.04 2.56 2.61 1k6nL1 MET 206 HE3 -0.03 -0.00 0.03 -0.04 2.10 2.06 1k6nL1 ARG 207 H -0.13 0.48 0.33 -0.55 8.46 8.59 1k6nL1 ARG 207 HA -0.46 0.05 0.57 -0.75 4.34 3.74 1k6nL1 ARG 207 HB2 -0.14 0.15 0.24 -0.04 1.90 2.10 1k6nL1 ARG 207 HB3 -0.22 -0.08 0.09 -0.04 1.80 1.54 1k6nL1 ARG 207 HG2 -0.12 0.06 0.09 -0.04 1.67 1.66 1k6nL1 ARG 207 HG3 -0.52 -0.13 0.10 -0.04 1.67 1.08 1k6nL1 ARG 207 HD2 -0.41 -0.02 -0.04 -0.04 3.22 2.71 1k6nL1 ARG 207 HD3 -0.16 0.19 0.12 -0.04 3.22 3.32 1k6nL1 THR 208 H -0.34 0.05 0.22 -0.55 8.28 7.66 1k6nL1 THR 208 HA -0.00 0.29 0.74 -0.75 4.39 4.67 1k6nL1 THR 208 HB 0.07 -0.00 0.17 -0.04 4.32 4.52 1k6nL1 THR 208 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 1k6nL1 PRO 209 HA 0.05 0.11 0.49 -0.51 4.44 4.58 1k6nL1 PRO 209 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 1k6nL1 PRO 209 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1k6nL1 PRO 209 HG2 0.03 0.07 0.12 -0.04 2.03 2.20 1k6nL1 PRO 209 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 1k6nL1 PRO 209 HD2 0.04 0.12 0.26 -0.04 3.68 4.06 1k6nL1 PRO 209 HD3 0.02 0.30 0.24 -0.04 3.65 4.16 1k6nL1 ASP 210 H 0.09 0.19 -0.19 -0.55 8.40 7.94 1k6nL1 ASP 210 HA 0.04 0.08 0.37 -0.75 4.63 4.36 1k6nL1 ASP 210 HB2 0.07 0.03 -0.01 -0.04 2.71 2.75 1k6nL1 ASP 210 HB3 0.00 0.08 0.03 -0.04 2.70 2.77 1k6nL1 HIS 211 H 0.26 0.23 -0.42 -0.55 8.41 7.93 1k6nL1 HIS 211 HA 0.05 0.10 0.45 -0.75 4.63 4.47 1k6nL1 HIS 211 HB2 0.02 0.38 0.21 -0.04 3.26 3.83 1k6nL1 HIS 211 HB3 0.03 0.06 -0.04 -0.04 3.20 3.21 1k6nL1 HIS 211 HD2 0.02 0.05 0.04 -0.04 6.97 7.04 1k6nL1 HIS 211 HE1 0.01 0.05 0.03 -0.04 7.75 7.79 1k6nL1 ALA 212 H 0.15 0.26 -0.14 -0.55 8.40 8.12 1k6nL1 ALA 212 HA 0.14 0.11 0.44 -0.75 4.34 4.29 1k6nL1 ALA 212 HB3 0.08 0.06 0.10 -0.04 1.41 1.60 1k6nL1 ALA 213 H 0.09 0.80 0.03 -0.55 8.40 8.77 1k6nL1 ALA 213 HA 0.06 -0.06 0.33 -0.75 4.34 3.92 1k6nL1 ALA 213 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1k6nL1 THR 214 H 0.08 0.27 -0.58 -0.55 8.28 7.51 1k6nL1 THR 214 HA 0.03 0.02 0.44 -0.75 4.39 4.13 1k6nL1 THR 214 HB 0.04 0.14 0.18 -0.04 4.32 4.64 1k6nL1 THR 214 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 1k6nL1 PHE 215 H 0.24 0.57 -0.10 -0.55 8.34 8.49 1k6nL1 PHE 215 HA -0.02 0.02 0.34 -0.75 4.62 4.21 1k6nL1 PHE 215 HB2 0.04 0.06 0.16 -0.04 3.15 3.36 1k6nL1 PHE 215 HB3 0.09 0.13 0.19 -0.04 3.06 3.43 1k6nL1 PHE 215 HD2 -0.08 -0.01 -0.10 -0.04 7.28 7.06 1k6nL1 PHE 215 HE2 -0.26 -0.00 -0.03 -0.04 7.38 7.05 1k6nL1 PHE 215 HZ -0.13 0.01 -0.02 -0.04 7.32 7.13 1k6nL1 PHE 216 H 0.30 0.31 -0.44 -0.55 8.34 7.95 1k6nL1 PHE 216 HA -0.12 0.10 0.59 -0.75 4.62 4.44 1k6nL1 PHE 216 HB2 0.07 0.05 0.08 -0.04 3.15 3.30 1k6nL1 PHE 216 HB3 -0.02 0.15 -0.06 -0.04 3.06 3.09 1k6nL1 PHE 216 HD2 0.17 0.06 0.02 -0.04 7.28 7.48 1k6nL1 PHE 216 HE2 0.13 0.02 -0.01 -0.04 7.38 7.47 1k6nL1 PHE 216 HZ 0.12 0.01 -0.01 -0.04 7.32 7.40 1k6nL1 ARG 217 H 0.08 0.37 -0.14 -0.55 8.46 8.21 1k6nL1 ARG 217 HA 0.05 -0.12 0.25 -0.75 4.34 3.76 1k6nL1 ARG 217 HB2 0.01 0.10 0.15 -0.04 1.90 2.13 1k6nL1 ARG 217 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 1k6nL1 ARG 217 HG2 0.02 0.03 -0.18 -0.04 1.67 1.51 1k6nL1 ARG 217 HG3 -0.01 -0.07 -0.12 -0.04 1.67 1.43 1k6nL1 ARG 217 HD2 -0.00 0.05 -0.07 -0.04 3.22 3.16 1k6nL1 ARG 217 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1k6nL1 ASP 218 H -0.08 0.50 -0.29 -0.55 8.40 7.98 1k6nL1 ASP 218 HA -0.07 0.03 0.37 -0.75 4.63 4.20 1k6nL1 ASP 218 HB2 -0.20 0.11 0.08 -0.04 2.71 2.66 1k6nL1 ASP 218 HB3 -0.18 -0.01 -0.07 -0.04 2.70 2.41 1k6nL1 LEU 219 H -0.35 0.21 -0.27 -0.55 8.37 7.41 1k6nL1 LEU 219 HA -0.29 0.04 0.41 -0.75 4.35 3.77 1k6nL1 LEU 219 HB2 -0.94 0.19 0.23 -0.04 1.64 1.07 1k6nL1 LEU 219 HB3 -0.56 -0.06 0.24 -0.04 1.64 1.21 1k6nL1 LEU 219 HG -0.26 0.01 -0.11 -0.04 1.64 1.24 1k6nL1 LEU 219 HD13 -0.30 -0.00 0.04 -0.04 0.93 0.62 1k6nL1 LEU 219 HD23 -0.48 -0.02 -0.00 -0.04 0.89 0.35 1k6nL1 VAL 220 H -0.06 0.59 0.13 -0.55 8.24 8.36 1k6nL1 VAL 220 HA -0.00 0.22 0.86 -0.75 4.13 4.45 1k6nL1 VAL 220 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 1k6nL1 VAL 220 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1k6nL1 VAL 220 HG23 0.30 -0.01 -0.02 -0.04 0.95 1.18 1k6nL1 GLY 221 H 0.01 0.27 -0.15 -0.55 8.43 8.02 1k6nL1 GLY 221 HA2 0.04 0.40 0.42 -0.51 4.01 4.36 1k6nL1 GLY 221 HA3 0.06 -0.01 0.32 -0.51 4.01 3.87 1k6nL1 TYR 222 H 0.17 0.24 -0.28 -0.55 8.29 7.88 1k6nL1 TYR 222 HA 0.04 0.06 0.54 -0.75 4.56 4.44 1k6nL1 TYR 222 HB2 0.03 0.19 -0.16 -0.04 3.06 3.08 1k6nL1 TYR 222 HB3 0.05 0.03 -0.15 -0.04 2.98 2.87 1k6nL1 TYR 222 HD2 0.02 0.04 -0.09 -0.04 7.15 7.07 1k6nL1 TYR 222 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 1k6nL1 SER 223 H -0.70 0.26 0.05 -0.55 8.46 7.53 1k6nL1 SER 223 HA -0.32 0.12 0.83 -0.75 4.49 4.37 1k6nL1 SER 223 HB2 -0.02 0.12 0.04 -0.04 3.95 4.05 1k6nL1 SER 223 HB3 -0.16 0.05 0.14 -0.04 3.93 3.92 1k6nL1 ILE 224 H -0.35 0.18 0.08 -0.55 8.25 7.61 1k6nL1 ILE 224 HA -0.18 0.15 0.34 -0.75 4.18 3.73 1k6nL1 ILE 224 HB 0.08 0.06 0.05 -0.04 1.89 2.03 1k6nL1 ILE 224 HG12 0.01 -0.13 -0.06 -0.04 1.49 1.26 1k6nL1 ILE 224 HG13 0.13 0.05 0.07 -0.04 1.21 1.43 1k6nL1 ILE 224 HG23 -0.11 -0.00 -0.06 -0.04 0.93 0.71 1k6nL1 ILE 224 HD13 0.08 0.02 -0.07 -0.04 0.88 0.86 1k6nL1 GLY 225 H -0.15 0.02 -0.19 -0.55 8.43 7.56 1k6nL1 GLY 225 HA2 -0.05 0.04 0.32 -0.51 4.01 3.81 1k6nL1 GLY 225 HA3 -0.04 0.21 0.56 -0.51 4.01 4.23 1k6nL1 THR 226 H 0.01 0.21 0.15 -0.55 8.28 8.10 1k6nL1 THR 226 HA 0.08 0.07 0.27 -0.75 4.39 4.06 1k6nL1 THR 226 HB 0.13 0.08 0.08 -0.04 4.32 4.57 1k6nL1 THR 226 HG23 0.04 0.01 0.09 -0.04 1.22 1.32 1k6nL1 LEU 227 H 0.01 0.13 -0.05 -0.55 8.37 7.91 1k6nL1 LEU 227 HA 0.02 0.16 0.69 -0.75 4.35 4.46 1k6nL1 LEU 227 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 1k6nL1 LEU 227 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 1k6nL1 LEU 227 HG -0.01 0.00 -0.01 -0.04 1.64 1.57 1k6nL1 LEU 227 HD13 -0.05 0.01 0.08 -0.04 0.93 0.92 1k6nL1 LEU 227 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1k6nL1 GLY 228 H 0.00 0.03 -0.55 -0.55 8.43 7.36 1k6nL1 GLY 228 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1k6nL1 GLY 228 HA3 -0.02 0.25 0.17 -0.51 4.01 3.90 1k6nL1 ILE 229 H -0.09 0.64 0.04 -0.55 8.25 8.28 1k6nL1 ILE 229 HA -0.15 0.03 0.36 -0.75 4.18 3.67 1k6nL1 ILE 229 HB -0.19 -0.02 0.06 -0.04 1.89 1.70 1k6nL1 ILE 229 HG12 -0.21 0.01 -0.00 -0.04 1.49 1.26 1k6nL1 ILE 229 HG13 -0.46 0.01 -0.04 -0.04 1.21 0.68 1k6nL1 ILE 229 HG23 -0.59 0.02 -0.14 -0.04 0.93 0.18 1k6nL1 ILE 229 HD13 -0.14 0.00 0.06 -0.04 0.88 0.76 1k6nL1 HIS 230 H -0.07 0.22 -0.67 -0.55 8.41 7.35 1k6nL1 HIS 230 HA -0.17 0.08 0.60 -0.75 4.63 4.38 1k6nL1 HIS 230 HB2 -0.10 0.15 0.06 -0.04 3.26 3.33 1k6nL1 HIS 230 HB3 -0.10 -0.02 0.02 -0.04 3.20 3.05 1k6nL1 HIS 230 HD2 -0.11 -0.01 -0.00 -0.04 6.97 6.81 1k6nL1 HIS 230 HE1 0.10 -0.05 0.00 -0.04 7.75 7.75 1k6nL1 ARG 231 H -0.00 0.38 -0.09 -0.55 8.46 8.19 1k6nL1 ARG 231 HA -0.01 0.02 0.50 -0.75 4.34 4.09 1k6nL1 ARG 231 HB2 -0.01 0.13 0.24 -0.04 1.90 2.22 1k6nL1 ARG 231 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 1k6nL1 ARG 231 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 1k6nL1 ARG 231 HG3 -0.01 0.16 0.14 -0.04 1.67 1.93 1k6nL1 ARG 231 HD2 -0.00 -0.04 -0.20 -0.04 3.22 2.94 1k6nL1 ARG 231 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1k6nL1 LEU 232 H -0.05 0.63 -0.09 -0.55 8.37 8.31 1k6nL1 LEU 232 HA -0.02 0.04 0.34 -0.75 4.35 3.96 1k6nL1 LEU 232 HB2 -0.04 0.04 -0.01 -0.04 1.64 1.58 1k6nL1 LEU 232 HB3 -0.09 0.09 0.11 -0.04 1.64 1.72 1k6nL1 LEU 232 HG -0.02 -0.02 -0.21 -0.04 1.64 1.35 1k6nL1 LEU 232 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 1k6nL1 LEU 232 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1k6nL1 GLY 233 H -0.10 0.52 -0.19 -0.55 8.43 8.11 1k6nL1 GLY 233 HA2 -0.05 -0.00 0.32 -0.51 4.01 3.77 1k6nL1 GLY 233 HA3 -0.08 0.11 0.29 -0.51 4.01 3.82 1k6nL1 LEU 234 H -0.04 0.46 -0.21 -0.55 8.37 8.04 1k6nL1 LEU 234 HA -0.03 -0.01 0.33 -0.75 4.35 3.88 1k6nL1 LEU 234 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 1k6nL1 LEU 234 HB3 -0.01 0.14 0.11 -0.04 1.64 1.84 1k6nL1 LEU 234 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 1k6nL1 LEU 234 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 1k6nL1 LEU 234 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1k6nL1 LEU 235 H -0.05 0.36 -0.52 -0.55 8.37 7.61 1k6nL1 LEU 235 HA -0.12 0.01 0.37 -0.75 4.35 3.85 1k6nL1 LEU 235 HB2 -0.05 0.29 0.17 -0.04 1.64 2.01 1k6nL1 LEU 235 HB3 -0.05 0.04 0.11 -0.04 1.64 1.70 1k6nL1 LEU 235 HG -0.11 -0.06 -0.02 -0.04 1.64 1.40 1k6nL1 LEU 235 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1k6nL1 LEU 235 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1k6nL1 LEU 236 H -0.06 0.74 0.12 -0.55 8.37 8.63 1k6nL1 LEU 236 HA -0.13 0.01 0.41 -0.75 4.35 3.89 1k6nL1 LEU 236 HB2 -0.02 0.06 0.13 -0.04 1.64 1.78 1k6nL1 LEU 236 HB3 0.06 -0.04 0.01 -0.04 1.64 1.64 1k6nL1 LEU 236 HG 0.02 0.19 0.04 -0.04 1.64 1.85 1k6nL1 LEU 236 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 1k6nL1 LEU 236 HD23 0.23 -0.01 -0.00 -0.04 0.89 1.06 1k6nL1 SER 237 H -0.09 0.62 -0.16 -0.55 8.46 8.28 1k6nL1 SER 237 HA -0.19 -0.02 0.34 -0.75 4.49 3.87 1k6nL1 SER 237 HB2 -0.09 0.15 0.11 -0.04 3.95 4.08 1k6nL1 SER 237 HB3 -0.07 -0.05 -0.06 -0.04 3.93 3.71 1k6nL1 LEU 238 H -0.17 0.64 -0.00 -0.55 8.37 8.29 1k6nL1 LEU 238 HA -0.19 -0.01 0.43 -0.75 4.35 3.82 1k6nL1 LEU 238 HB2 -0.30 0.08 0.21 -0.04 1.64 1.58 1k6nL1 LEU 238 HB3 -0.80 -0.06 0.13 -0.04 1.64 0.86 1k6nL1 LEU 238 HG -0.22 0.40 0.21 -0.04 1.64 1.99 1k6nL1 LEU 238 HD13 -0.56 -0.03 0.01 -0.04 0.93 0.30 1k6nL1 LEU 238 HD23 -0.41 -0.06 0.08 -0.04 0.89 0.46 1k6nL1 SER 239 H -0.25 0.48 -0.55 -0.55 8.46 7.60 1k6nL1 SER 239 HA -0.10 -0.01 0.14 -0.75 4.49 3.77 1k6nL1 SER 239 HB2 -0.87 0.11 0.17 -0.04 3.95 3.32 1k6nL1 SER 239 HB3 -1.02 -0.08 -0.05 -0.04 3.93 2.74 1k6nL1 ALA 240 H -0.24 0.78 0.14 -0.55 8.40 8.54 1k6nL1 ALA 240 HA 0.18 0.02 0.64 -0.75 4.34 4.43 1k6nL1 ALA 240 HB3 -0.72 0.01 0.12 -0.04 1.41 0.78 1k6nL1 VAL 241 H -0.02 0.53 -0.18 -0.55 8.24 8.02 1k6nL1 VAL 241 HA 0.23 0.01 0.38 -0.75 4.13 3.99 1k6nL1 VAL 241 HB 0.13 0.16 0.10 -0.04 2.12 2.47 1k6nL1 VAL 241 HG13 0.18 -0.04 -0.19 -0.04 0.97 0.89 1k6nL1 VAL 241 HG23 0.16 -0.02 -0.01 -0.04 0.95 1.05 1k6nL1 PHE 242 H 0.24 0.44 -0.16 -0.55 8.34 8.30 1k6nL1 PHE 242 HA 0.00 0.02 0.45 -0.75 4.62 4.34 1k6nL1 PHE 242 HB2 0.12 0.04 0.12 -0.04 3.15 3.39 1k6nL1 PHE 242 HB3 -0.16 0.09 0.19 -0.04 3.06 3.14 1k6nL1 PHE 242 HD2 -0.73 0.02 -0.09 -0.04 7.28 6.43 1k6nL1 PHE 242 HE2 -0.41 -0.00 -0.04 -0.04 7.38 6.89 1k6nL1 PHE 242 HZ -0.17 0.00 -0.03 -0.04 7.32 7.09 1k6nL1 PHE 243 H 0.29 0.65 -0.07 -0.55 8.34 8.66 1k6nL1 PHE 243 HA -0.07 0.01 0.52 -0.75 4.62 4.33 1k6nL1 PHE 243 HB2 0.20 0.19 0.17 -0.04 3.15 3.66 1k6nL1 PHE 243 HB3 0.10 -0.00 0.06 -0.04 3.06 3.17 1k6nL1 PHE 243 HD2 0.12 0.05 0.02 -0.04 7.28 7.42 1k6nL1 PHE 243 HE2 0.15 -0.01 -0.03 -0.04 7.38 7.45 1k6nL1 PHE 243 HZ 0.18 -0.00 -0.03 -0.04 7.32 7.43 1k6nL1 SER 244 H 0.19 0.40 -0.26 -0.55 8.46 8.24 1k6nL1 SER 244 HA 0.12 0.00 0.41 -0.75 4.49 4.27 1k6nL1 SER 244 HB2 0.18 0.13 0.24 -0.04 3.95 4.45 1k6nL1 SER 244 HB3 0.14 -0.03 0.06 -0.04 3.93 4.05 1k6nL1 ALA 245 H -0.02 0.49 -0.16 -0.55 8.40 8.17 1k6nL1 ALA 245 HA 0.04 0.04 0.32 -0.75 4.34 3.97 1k6nL1 ALA 245 HB3 -0.13 0.04 0.11 -0.04 1.41 1.40 1k6nL1 LEU 246 H -0.28 0.41 -0.20 -0.55 8.37 7.76 1k6nL1 LEU 246 HA -0.16 0.02 0.35 -0.75 4.35 3.79 1k6nL1 LEU 246 HB2 -0.57 0.10 0.16 -0.04 1.64 1.28 1k6nL1 LEU 246 HB3 -0.08 0.08 0.17 -0.04 1.64 1.77 1k6nL1 LEU 246 HG -0.05 -0.03 -0.19 -0.04 1.64 1.33 1k6nL1 LEU 246 HD13 -0.12 -0.00 0.02 -0.04 0.93 0.79 1k6nL1 LEU 246 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.92 1k6nL1 CYS 247 H 0.01 0.65 -0.21 -0.55 8.50 8.40 1k6nL1 CYS 247 HA -0.11 -0.08 0.31 -0.75 4.58 3.94 1k6nL1 CYS 247 HB2 -0.17 -0.21 0.02 -0.04 2.97 2.57 1k6nL1 CYS 247 HB3 0.01 0.12 -0.12 -0.04 2.97 2.93 1k6nL1 MET 248 H 0.08 0.38 -0.36 -0.55 8.47 8.02 1k6nL1 MET 248 HA 0.21 0.08 0.49 -0.75 4.52 4.54 1k6nL1 MET 248 HB2 0.14 0.09 0.13 -0.04 2.15 2.47 1k6nL1 MET 248 HB3 0.19 0.02 -0.07 -0.04 2.03 2.13 1k6nL1 MET 248 HG2 0.19 0.07 0.01 -0.04 2.63 2.85 1k6nL1 MET 248 HG3 0.22 -0.03 -0.02 -0.04 2.56 2.69 1k6nL1 MET 248 HE3 0.07 0.01 -0.03 -0.04 2.10 2.12 1k6nL1 ILE 249 H 0.06 0.65 0.13 -0.55 8.25 8.53 1k6nL1 ILE 249 HA 0.10 0.06 0.37 -0.75 4.18 3.96 1k6nL1 ILE 249 HB 0.05 -0.00 0.09 -0.04 1.89 1.99 1k6nL1 ILE 249 HG12 -0.00 -0.06 -0.03 -0.04 1.49 1.36 1k6nL1 ILE 249 HG13 0.03 0.01 -0.04 -0.04 1.21 1.17 1k6nL1 ILE 249 HG23 -0.03 0.00 -0.01 -0.04 0.93 0.85 1k6nL1 ILE 249 HD13 0.12 0.01 -0.05 -0.04 0.88 0.91 1k6nL1 ILE 250 H 0.06 0.37 -0.40 -0.55 8.25 7.73 1k6nL1 ILE 250 HA 0.08 0.05 0.52 -0.75 4.18 4.08 1k6nL1 ILE 250 HB 0.13 -0.11 0.06 -0.04 1.89 1.93 1k6nL1 ILE 250 HG12 0.01 0.26 0.07 -0.04 1.49 1.80 1k6nL1 ILE 250 HG13 0.19 0.05 -0.12 -0.04 1.21 1.29 1k6nL1 ILE 250 HG23 0.01 0.01 -0.01 -0.04 0.93 0.91 1k6nL1 ILE 250 HD13 -0.14 -0.07 -0.01 -0.04 0.88 0.61 1k6nL1 THR 251 H 0.15 0.30 -0.27 -0.55 8.28 7.91 1k6nL1 THR 251 HA 0.22 0.02 0.63 -0.75 4.39 4.51 1k6nL1 THR 251 HB 0.22 0.09 0.35 -0.04 4.32 4.94 1k6nL1 THR 251 HG23 -0.23 -0.01 -0.06 -0.04 1.22 0.89 1k6nL1 GLY 252 H 0.04 0.77 0.42 -0.55 8.43 9.12 1k6nL1 GLY 252 HA2 0.19 -0.04 0.36 -0.51 4.01 4.01 1k6nL1 GLY 252 HA3 0.05 0.16 0.62 -0.51 4.01 4.32 1k6nL1 THR 253 H 0.11 0.18 -0.42 -0.55 8.28 7.60 1k6nL1 THR 253 HA 0.06 0.26 0.80 -0.75 4.39 4.75 1k6nL1 THR 253 HB 0.06 -0.06 -0.03 -0.04 4.32 4.24 1k6nL1 THR 253 HG23 0.04 0.03 -0.19 -0.04 1.22 1.06 1k6nL1 ILE 254 H 0.12 0.33 0.22 -0.55 8.25 8.38 1k6nL1 ILE 254 HA 0.11 0.20 0.80 -0.75 4.18 4.54 1k6nL1 ILE 254 HB 0.09 -0.03 0.15 -0.04 1.89 2.06 1k6nL1 ILE 254 HG12 0.12 0.06 0.15 -0.04 1.49 1.77 1k6nL1 ILE 254 HG13 0.16 0.02 -0.27 -0.04 1.21 1.08 1k6nL1 ILE 254 HG23 0.07 0.02 -0.04 -0.04 0.93 0.94 1k6nL1 ILE 254 HD13 0.07 -0.02 0.00 -0.04 0.88 0.89 1k6nL1 TRP 255 H 0.16 0.23 0.08 -0.55 7.97 7.90 1k6nL1 TRP 255 HA -0.41 0.11 0.67 -0.75 4.62 4.23 1k6nL1 TRP 255 HB2 -0.30 0.05 -0.03 -0.04 3.23 2.91 1k6nL1 TRP 255 HB3 -0.36 0.03 0.11 -0.04 3.23 2.98 1k6nL1 TRP 255 HD1 -1.68 0.06 -0.21 -0.04 7.22 5.34 1k6nL1 TRP 255 HE1 -0.89 0.04 -0.94 -0.04 10.20 8.37 1k6nL1 TRP 255 HE3 -0.16 0.13 0.10 -0.04 7.59 7.63 1k6nL1 TRP 255 HZ2 -0.06 0.16 -0.08 -0.04 7.44 7.41 1k6nL1 TRP 255 HZ3 0.02 0.03 0.03 -0.04 7.13 7.17 1k6nL1 TRP 255 HH2 0.03 0.02 -0.10 -0.04 7.19 7.10 1k6nL1 PHE 256 H -1.35 0.14 0.04 -0.55 8.34 6.63 1k6nL1 PHE 256 HA 0.03 0.20 0.92 -0.75 4.62 5.02 1k6nL1 PHE 256 HB2 -0.10 0.03 0.15 -0.04 3.15 3.19 1k6nL1 PHE 256 HB3 -0.06 0.12 -0.07 -0.04 3.06 3.01 1k6nL1 PHE 256 HD2 -0.17 0.04 -0.27 -0.04 7.28 6.84 1k6nL1 PHE 256 HE2 -0.13 0.02 -0.06 -0.04 7.38 7.17 1k6nL1 PHE 256 HZ -0.11 -0.02 -0.03 -0.04 7.32 7.12 1k6nL1 ASP 257 H -1.91 -0.03 -0.04 -0.55 8.40 5.87 1k6nL1 ASP 257 HA -0.21 0.26 0.56 -0.75 4.63 4.48 1k6nL1 ASP 257 HB2 -1.43 0.02 0.07 -0.04 2.71 1.33 1k6nL1 ASP 257 HB3 -0.34 -0.11 0.18 -0.04 2.70 2.39 1k6nL1 GLN 258 H 0.01 0.08 0.13 -0.55 8.47 8.14 1k6nL1 GLN 258 HA 0.24 0.32 0.69 -0.75 4.36 4.85 1k6nL1 GLN 258 HB2 0.17 -0.12 0.11 -0.04 2.15 2.27 1k6nL1 GLN 258 HB3 0.18 -0.04 0.03 -0.04 2.02 2.15 1k6nL1 GLN 258 HG2 0.05 -0.01 0.05 -0.04 2.40 2.44 1k6nL1 GLN 258 HG3 0.07 -0.01 0.03 -0.04 2.39 2.44 1k6nL1 GLN 258 HE21 0.04 0.10 -0.18 -0.04 6.97 6.89 1k6nL1 GLN 258 HE22 0.03 0.06 -0.14 -0.04 7.69 7.60 1k6nL1 TRP 259 H 0.47 0.79 0.30 -0.55 7.97 8.98 1k6nL1 TRP 259 HA 0.23 0.06 0.35 -0.75 4.62 4.51 1k6nL1 TRP 259 HB2 0.17 0.15 0.09 -0.04 3.23 3.60 1k6nL1 TRP 259 HB3 0.13 -0.09 -0.33 -0.04 3.23 2.91 1k6nL1 TRP 259 HD1 -0.01 0.06 0.02 -0.04 7.22 7.26 1k6nL1 TRP 259 HE1 -0.24 0.08 0.04 -0.04 10.20 10.04 1k6nL1 TRP 259 HE3 -0.61 -0.01 0.07 -0.04 7.59 7.00 1k6nL1 TRP 259 HZ2 -0.24 0.08 -0.05 -0.04 7.44 7.19 1k6nL1 TRP 259 HZ3 -2.24 -0.01 0.06 -0.04 7.13 4.90 1k6nL1 TRP 259 HH2 -0.78 0.01 0.00 -0.04 7.19 6.38 1k6nL1 VAL 260 H 0.31 0.16 -0.08 -0.55 8.24 8.08 1k6nL1 VAL 260 HA 0.18 0.09 0.33 -0.75 4.13 3.98 1k6nL1 VAL 260 HB -0.65 -0.01 0.12 -0.04 2.12 1.54 1k6nL1 VAL 260 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 1k6nL1 VAL 260 HG23 -0.36 0.01 -0.07 -0.04 0.95 0.49 1k6nL1 ASP 261 H 0.36 0.28 -0.60 -0.55 8.40 7.90 1k6nL1 ASP 261 HA 0.23 0.07 0.32 -0.75 4.63 4.49 1k6nL1 ASP 261 HB2 0.36 0.24 0.11 -0.04 2.71 3.38 1k6nL1 ASP 261 HB3 0.28 0.00 0.01 -0.04 2.70 2.94 1k6nL1 TRP 262 H 0.49 0.40 -0.25 -0.55 7.97 8.06 1k6nL1 TRP 262 HA -0.04 0.04 0.42 -0.75 4.62 4.29 1k6nL1 TRP 262 HB2 -1.75 -0.02 0.11 -0.04 3.23 1.54 1k6nL1 TRP 262 HB3 -0.28 0.25 0.14 -0.04 3.23 3.30 1k6nL1 TRP 262 HD1 -1.24 0.01 0.06 -0.04 7.22 6.01 1k6nL1 TRP 262 HE1 -0.35 0.01 0.03 -0.04 10.20 9.85 1k6nL1 TRP 262 HE3 -1.45 0.10 -0.22 -0.04 7.59 5.98 1k6nL1 TRP 262 HZ2 -0.41 0.00 0.01 -0.04 7.44 7.00 1k6nL1 TRP 262 HZ3 -2.17 0.00 -0.01 -0.04 7.13 4.91 1k6nL1 TRP 262 HH2 -0.23 -0.01 0.01 -0.04 7.19 6.91 1k6nL1 TRP 263 H 0.54 0.41 -0.47 -0.55 7.97 7.91 1k6nL1 TRP 263 HA -0.07 0.03 0.46 -0.75 4.62 4.30 1k6nL1 TRP 263 HB2 0.14 0.22 0.12 -0.04 3.23 3.68 1k6nL1 TRP 263 HB3 0.05 -0.08 0.12 -0.04 3.23 3.28 1k6nL1 TRP 263 HD1 0.44 0.09 0.14 -0.04 7.22 7.84 1k6nL1 TRP 263 HE1 0.37 0.31 0.10 -0.04 10.20 10.94 1k6nL1 TRP 263 HE3 -0.10 -0.05 0.07 -0.04 7.59 7.47 1k6nL1 TRP 263 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.41 1k6nL1 TRP 263 HZ3 -0.09 -0.02 0.02 -0.04 7.13 6.99 1k6nL1 TRP 263 HH2 0.06 -0.02 0.01 -0.04 7.19 7.19 1k6nL1 GLN 264 H 0.16 0.53 -0.41 -0.55 8.47 8.20 1k6nL1 GLN 264 HA 0.06 0.01 0.33 -0.75 4.36 4.00 1k6nL1 GLN 264 HB2 0.11 0.26 0.14 -0.04 2.15 2.62 1k6nL1 GLN 264 HB3 0.06 -0.01 0.01 -0.04 2.02 2.03 1k6nL1 GLN 264 HG2 0.07 -0.02 0.04 -0.04 2.40 2.44 1k6nL1 GLN 264 HG3 0.12 -0.02 0.08 -0.04 2.39 2.53 1k6nL1 GLN 264 HE21 0.05 -0.02 0.01 -0.04 6.97 6.98 1k6nL1 GLN 264 HE22 0.07 -0.03 0.01 -0.04 7.69 7.70 1k6nL1 TRP 265 H -0.01 0.32 -0.47 -0.55 7.97 7.26 1k6nL1 TRP 265 HA -0.14 0.07 0.32 -0.75 4.62 4.11 1k6nL1 TRP 265 HB2 -0.26 -0.02 0.04 -0.04 3.23 2.95 1k6nL1 TRP 265 HB3 -0.50 0.08 0.13 -0.04 3.23 2.90 1k6nL1 TRP 265 HD1 -1.97 0.60 0.21 -0.04 7.22 6.02 1k6nL1 TRP 265 HE1 -1.32 -0.02 0.02 -0.04 10.20 8.83 1k6nL1 TRP 265 HE3 -0.08 0.01 -0.25 -0.04 7.59 7.23 1k6nL1 TRP 265 HZ2 -0.00 -0.01 0.00 -0.04 7.44 7.38 1k6nL1 TRP 265 HZ3 0.15 -0.01 -0.04 -0.04 7.13 7.18 1k6nL1 TRP 265 HH2 0.34 -0.02 -0.01 -0.04 7.19 7.46 1k6nL1 TRP 266 H -1.25 0.21 -0.15 -0.55 7.97 6.23 1k6nL1 TRP 266 HA -1.32 0.02 0.37 -0.75 4.62 2.93 1k6nL1 TRP 266 HB2 -1.57 -0.04 0.13 -0.04 3.23 1.72 1k6nL1 TRP 266 HB3 -0.59 0.16 0.22 -0.04 3.23 2.97 1k6nL1 TRP 266 HD1 -0.26 0.01 -0.07 -0.04 7.22 6.85 1k6nL1 TRP 266 HE1 -0.34 -0.01 -0.05 -0.04 10.20 9.75 1k6nL1 TRP 266 HE3 -0.88 -0.00 0.02 -0.04 7.59 6.69 1k6nL1 TRP 266 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.34 1k6nL1 TRP 266 HZ3 0.25 -0.01 -0.00 -0.04 7.13 7.33 1k6nL1 TRP 266 HH2 0.29 -0.01 -0.01 -0.04 7.19 7.42 1k6nL1 VAL 267 H -0.05 0.32 -0.07 -0.55 8.24 7.89 1k6nL1 VAL 267 HA -0.35 0.00 0.24 -0.75 4.13 3.27 1k6nL1 VAL 267 HB 0.04 -0.04 0.10 -0.04 2.12 2.18 1k6nL1 VAL 267 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.87 1k6nL1 VAL 267 HG23 -0.09 0.00 0.05 -0.04 0.95 0.88 1k6nL1 LYS 268 H -0.12 0.35 -0.76 -0.55 8.42 7.33 1k6nL1 LYS 268 HA -0.05 0.15 0.78 -0.75 4.32 4.45 1k6nL1 LYS 268 HB2 -0.03 0.30 0.11 -0.04 1.87 2.22 1k6nL1 LYS 268 HB3 -0.04 -0.12 0.18 -0.04 1.79 1.78 1k6nL1 LYS 268 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.41 1k6nL1 LYS 268 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 1k6nL1 LYS 268 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1k6nL1 LYS 268 HD3 0.00 -0.05 -0.00 -0.04 1.68 1.58 1k6nL1 LYS 268 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1k6nL1 LYS 268 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1k6nL1 LEU 269 H -0.19 0.41 -0.23 -0.55 8.37 7.82 1k6nL1 LEU 269 HA -0.54 0.10 0.65 -0.75 4.35 3.81 1k6nL1 LEU 269 HB2 -1.22 -0.00 0.16 -0.04 1.64 0.53 1k6nL1 LEU 269 HB3 -2.56 -0.14 0.09 -0.04 1.64 -1.01 1k6nL1 LEU 269 HG -0.45 0.33 0.23 -0.04 1.64 1.71 1k6nL1 LEU 269 HD13 -0.86 -0.04 0.07 -0.04 0.93 0.06 1k6nL1 LEU 269 HD23 -0.23 -0.03 0.05 -0.04 0.89 0.63 1k6nL1 PRO 270 HA -0.15 0.08 0.28 -0.51 4.44 4.15 1k6nL1 PRO 270 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1k6nL1 PRO 270 HB3 -0.05 0.05 0.14 -0.04 2.02 2.12 1k6nL1 PRO 270 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1k6nL1 PRO 270 HG3 -0.07 0.08 0.15 -0.04 2.03 2.15 1k6nL1 PRO 270 HD2 -0.65 0.05 0.23 -0.04 3.68 3.27 1k6nL1 PRO 270 HD3 -0.30 0.29 0.38 -0.04 3.65 3.98 1k6nL1 TRP 271 H -1.22 0.09 -0.39 -0.55 7.97 5.90 1k6nL1 TRP 271 HA -0.19 0.10 0.44 -0.75 4.62 4.23 1k6nL1 TRP 271 HB2 -0.69 0.05 -0.11 -0.04 3.23 2.43 1k6nL1 TRP 271 HB3 -0.31 0.00 0.09 -0.04 3.23 2.98 1k6nL1 TRP 271 HD1 -0.23 -0.01 -0.04 -0.04 7.22 6.90 1k6nL1 TRP 271 HE1 -0.20 0.02 0.03 -0.04 10.20 10.00 1k6nL1 TRP 271 HE3 -1.76 0.02 -0.06 -0.04 7.59 5.75 1k6nL1 TRP 271 HZ2 -0.17 0.00 0.02 -0.04 7.44 7.25 1k6nL1 TRP 271 HZ3 -0.82 0.00 -0.01 -0.04 7.13 6.26 1k6nL1 TRP 271 HH2 -0.18 -0.00 0.01 -0.04 7.19 6.97 1k6nL1 TRP 272 H -0.36 0.37 -0.09 -0.55 7.97 7.34 1k6nL1 TRP 272 HA -0.02 0.13 0.73 -0.75 4.62 4.72 1k6nL1 TRP 272 HB2 -0.09 0.03 0.11 -0.04 3.23 3.25 1k6nL1 TRP 272 HB3 -0.01 0.01 -0.04 -0.04 3.23 3.15 1k6nL1 TRP 272 HD1 -0.38 0.25 -0.17 -0.04 7.22 6.88 1k6nL1 TRP 272 HE1 -1.02 0.25 0.07 -0.04 10.20 9.46 1k6nL1 TRP 272 HE3 0.06 0.02 -0.07 -0.04 7.59 7.55 1k6nL1 TRP 272 HZ2 -1.95 0.01 -0.01 -0.04 7.44 5.45 1k6nL1 TRP 272 HZ3 0.12 -0.02 -0.03 -0.04 7.13 7.15 1k6nL1 TRP 272 HH2 -0.14 -0.03 -0.02 -0.04 7.19 6.96 1k6nL1 ALA 273 H -0.00 0.15 0.04 -0.55 8.40 8.04 1k6nL1 ALA 273 HA 0.07 0.29 0.42 -0.75 4.34 4.37 1k6nL1 ALA 273 HB3 -0.04 -0.01 -0.17 -0.04 1.41 1.15 1k6nL1 ASN 274 H 0.04 0.04 -0.29 -0.55 8.53 7.77 1k6nL1 ASN 274 HA 0.01 0.21 0.70 -0.75 4.76 4.93 1k6nL1 ASN 274 HB2 0.02 -0.01 -0.04 -0.04 2.88 2.81 1k6nL1 ASN 274 HB3 0.01 -0.04 0.08 -0.04 2.79 2.81 1k6nL1 ASN 274 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.89 1k6nL1 ASN 274 HD22 0.00 0.05 -0.06 -0.04 7.74 7.69 1k6nL1 ILE 275 H 0.07 0.19 -0.38 -0.55 8.25 7.59 1k6nL1 ILE 275 HA 0.04 0.01 0.49 -0.75 4.18 3.97 1k6nL1 ILE 275 HB 0.08 0.12 0.16 -0.04 1.89 2.22 1k6nL1 ILE 275 HG12 0.07 -0.03 0.02 -0.04 1.49 1.51 1k6nL1 ILE 275 HG13 0.11 -0.14 -0.02 -0.04 1.21 1.12 1k6nL1 ILE 275 HG23 0.05 0.01 -0.01 -0.04 0.93 0.95 1k6nL1 ILE 275 HD13 0.17 0.01 0.14 -0.04 0.88 1.16 1k6nL1 PRO 276 HA 0.00 0.00 0.46 -0.51 4.44 4.40 1k6nL1 PRO 276 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.18 1k6nL1 PRO 276 HB3 0.01 -0.00 0.13 -0.04 2.02 2.11 1k6nL1 PRO 276 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1k6nL1 PRO 276 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 1k6nL1 PRO 276 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 1k6nL1 PRO 276 HD3 0.02 0.25 0.34 -0.04 3.65 4.22 1k6nL1 GLY 277 H -0.00 -0.07 0.12 -0.55 8.43 7.93 1k6nL1 GLY 277 HA2 -0.01 0.03 0.32 -0.51 4.01 3.85 1k6nL1 GLY 277 HA3 -0.00 0.13 0.56 -0.51 4.01 4.18 1k6nL1 GLY 278 H -0.01 0.10 0.14 -0.55 8.43 8.11 1k6nL1 GLY 278 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 1k6nL1 GLY 278 HA3 -0.04 0.12 0.60 -0.51 4.01 4.18 1k6nL1 ILE 279 H -0.04 0.09 0.15 -0.55 8.25 7.91 1k6nL1 ILE 279 HA -0.02 0.20 0.79 -0.75 4.18 4.40 1k6nL1 ILE 279 HB -0.03 -0.01 0.12 -0.04 1.89 1.92 1k6nL1 ILE 279 HG12 -0.03 -0.09 -0.09 -0.04 1.49 1.24 1k6nL1 ILE 279 HG13 -0.03 0.01 -0.01 -0.04 1.21 1.15 1k6nL1 ILE 279 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.82 1k6nL1 ILE 279 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.81 1k6nL1 ASN 280 H -0.04 0.03 -0.00 -0.55 8.53 7.97 1k6nL1 ASN 280 HA -0.01 0.18 0.72 -0.75 4.76 4.89 1k6nL1 ASN 280 HB2 -0.05 0.03 0.05 -0.04 2.88 2.87 1k6nL1 ASN 280 HB3 -0.02 0.07 0.19 -0.04 2.79 2.99 1k6nL1 ASN 280 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.87 1k6nL1 ASN 280 HD22 -0.01 0.11 -0.07 -0.04 7.74 7.73 1k6nL1 GLY 281 H -0.02 0.09 -0.60 -0.55 8.43 7.36 1k6nL1 GLY 281 HA2 -0.01 0.19 -0.04 -0.51 4.01 3.64 1k6nL1 GLY 281 HA3 -0.01 0.28 0.30 -0.51 4.01 4.07