============================================================================= 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 25 1.000 79.313 158.865 -19.630 -99.200 -91.000 PHE 35 1.000 67.898 163.171 1.796 -99.200 -91.000 PHE 38 1.000 68.137 171.734 10.867 -99.200 -91.000 HIS 50 0.900 74.533 176.295 -10.891 -99.200 -91.000 PHE 56 1.000 67.535 168.233 -9.672 -99.200 -91.000 PHE 65 1.000 60.380 174.390 -0.168 -99.200 -91.000 PHE 69 1.000 59.918 188.094 -4.547 -99.200 -91.000 PHE 73 1.000 72.771 192.710 4.236 -99.200 -91.000 PHE 82 1.000 72.463 196.042 -0.497 -99.200 -91.000 PHE 84 1.000 68.447 188.777 -3.873 -99.200 -91.000 PHE 88 1.000 77.675 196.190 -13.200 -99.200 -91.000 TRP 92 1.040 67.241 182.500 -12.619 -99.200 -91.000 TRP6 92 1.020 65.017 181.745 -12.398 -99.200 -91.000 TRP 94 1.040 62.091 184.294 -9.017 -99.200 -91.000 TRP6 94 1.020 60.989 182.469 -8.021 -99.200 -91.000 TRP 96 1.040 61.142 179.200 -4.072 -99.200 -91.000 TRP6 96 1.020 61.997 178.150 -6.017 -99.200 -91.000 PHE 103 1.000 66.016 173.464 -2.309 -99.200 -91.000 TYR 120 0.840 67.114 158.696 0.110 -99.200 -91.000 PHE 129 1.000 89.952 157.543 -4.789 -99.200 -91.000 PHE 130 1.000 94.743 149.050 -9.647 -99.200 -91.000 PHE 152 1.000 85.691 161.917 -11.218 -99.200 -91.000 TYR 159 0.840 77.640 171.577 7.234 -99.200 -91.000 PHE 166 1.000 91.632 158.689 0.120 -99.200 -91.000 PHE 174 1.000 86.634 184.063 6.334 -99.200 -91.000 PHE 181 1.000 71.211 175.982 13.935 -99.200 -91.000 HIS 183 0.900 63.978 175.718 11.240 -99.200 -91.000 HIS 200 0.900 72.599 191.242 19.719 -99.200 -91.000 TRP 205 1.040 76.502 187.533 11.409 -99.200 -91.000 TRP6 205 1.020 75.079 186.339 9.955 -99.200 -91.000 TRP 207 1.040 69.561 182.407 10.482 -99.200 -91.000 TRP6 207 1.020 71.343 181.033 11.217 -99.200 -91.000 PHE 211 1.000 62.648 177.932 7.082 -99.200 -91.000 PHE 220 1.000 70.950 186.242 18.714 -99.200 -91.000 TYR 226 0.840 76.603 188.581 22.636 -99.200 -91.000 PHE 227 1.000 77.114 182.519 20.110 -99.200 -91.000 TYR 230 0.840 73.339 186.203 26.142 -99.200 -91.000 HIS 245 0.900 64.615 194.481 12.884 -99.200 -91.000 PHE 250 1.000 61.661 185.773 15.996 -99.200 -91.000 PHE 255 1.000 63.123 179.230 20.924 -99.200 -91.000 PHE 257 1.000 65.391 173.221 15.096 -99.200 -91.000 TYR 265 0.840 80.853 179.092 10.959 -99.200 -91.000 TYR 273 0.840 92.471 168.639 -9.759 -99.200 -91.000 PHE 277 1.000 89.826 163.132 -4.982 -99.200 -91.000 PHE 286 1.000 79.833 177.488 5.726 -99.200 -91.000 PHE 291 1.000 77.742 189.234 3.050 -99.200 -91.000 PHE 297 1.000 80.388 180.095 -3.617 -99.200 -91.000 PHE 311 1.000 88.093 160.125 -15.612 -99.200 -91.000 TRP 319 1.040 89.739 167.236 -13.623 -99.200 -91.000 TRP6 319 1.020 87.520 166.967 -12.912 -99.200 -91.000 PHE 323 1.000 85.554 171.634 -8.805 -99.200 -91.000 HIS 326 0.900 82.972 179.123 -12.308 -99.200 -91.000 PHE 332 1.000 79.136 185.173 -2.066 -99.200 -91.000 PHE 335 1.000 81.264 191.949 -1.416 -99.200 -91.000 TRP 339 1.040 78.682 190.599 8.569 -99.200 -91.000 TRP6 339 1.020 76.809 191.928 8.045 -99.200 -91.000 TYR 340 0.840 81.975 187.888 10.579 -99.200 -91.000 HIS 345 0.900 78.369 195.804 9.914 -99.200 -91.000 PHE 348 1.000 75.866 195.679 3.377 -99.200 -91.000 PHE 349 1.000 73.687 199.029 8.121 -99.200 -91.000 HIS 357 0.900 79.615 203.179 -5.181 -99.200 -91.000 TYR 367 0.840 73.696 185.784 -11.211 -99.200 -91.000 TRP 369 1.040 82.036 182.351 -10.507 -99.200 -91.000 TRP6 369 1.020 80.046 181.780 -9.345 -99.200 -91.000 PHE 375 1.000 80.973 197.523 -4.882 -99.200 -91.000 HIS 379 0.900 87.560 189.277 -4.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nixH1 LYS 5 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 3nixH1 VAL 6 H 0.03 0.72 0.33 -0.55 8.24 8.76 3nixH1 VAL 6 HA 0.04 0.17 0.92 -0.75 4.13 4.51 3nixH1 ASP 7 H 0.08 0.33 0.26 -0.55 8.40 8.52 3nixH1 ASP 7 HA 0.10 0.04 0.76 -0.75 4.63 4.78 3nixH1 ASP 7 HB2 0.14 0.39 0.39 -0.04 2.71 3.58 3nixH1 ASP 7 HB3 0.10 -0.00 0.00 -0.04 2.70 2.75 3nixH1 VAL 8 H 0.09 0.47 0.24 -0.55 8.24 8.49 3nixH1 VAL 8 HA 0.16 0.33 0.98 -0.75 4.13 4.84 3nixH1 VAL 8 HB 0.09 -0.03 -0.02 -0.04 2.12 2.12 3nixH1 VAL 8 HG13 0.16 -0.01 -0.28 -0.04 0.97 0.79 3nixH1 VAL 8 HG23 0.05 -0.00 -0.23 -0.04 0.95 0.72 3nixH1 LEU 9 H 0.09 0.71 0.30 -0.55 8.37 8.93 3nixH1 LEU 9 HA 0.03 0.18 1.02 -0.75 4.35 4.82 3nixH1 LEU 9 HB2 0.01 0.04 -0.10 -0.04 1.64 1.55 3nixH1 LEU 9 HB3 0.01 0.00 0.08 -0.04 1.64 1.69 3nixH1 LEU 9 HG -0.01 -0.08 -0.40 -0.04 1.64 1.11 3nixH1 LEU 9 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.78 3nixH1 LEU 9 HD23 -0.04 0.00 -0.14 -0.04 0.89 0.67 3nixH1 VAL 10 H 0.02 0.74 0.28 -0.55 8.24 8.73 3nixH1 VAL 10 HA 0.05 0.20 1.05 -0.75 4.13 4.67 3nixH1 VAL 10 HB 0.01 0.07 0.17 -0.04 2.12 2.33 3nixH1 VAL 10 HG13 0.03 -0.03 -0.24 -0.04 0.97 0.68 3nixH1 VAL 10 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 3nixH1 ILE 11 H 0.02 0.55 0.28 -0.55 8.25 8.56 3nixH1 ILE 11 HA -0.01 0.23 0.87 -0.75 4.18 4.52 3nixH1 ILE 11 HB 0.01 -0.21 0.30 -0.04 1.89 1.95 3nixH1 ILE 11 HG12 -0.02 0.05 -0.13 -0.04 1.49 1.36 3nixH1 ILE 11 HG13 -0.00 0.10 -0.09 -0.04 1.21 1.18 3nixH1 ILE 11 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 3nixH1 ILE 11 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 3nixH1 GLY 12 H -0.02 0.50 0.06 -0.55 8.43 8.42 3nixH1 GLY 12 HA2 0.02 -0.08 0.39 -0.51 4.01 3.83 3nixH1 GLY 12 HA3 0.04 0.23 0.69 -0.51 4.01 4.46 3nixH1 ALA 13 H 0.04 0.12 0.03 -0.55 8.40 8.04 3nixH1 ALA 13 HA 0.03 0.23 0.75 -0.75 4.34 4.60 3nixH1 ALA 13 HB3 -0.15 0.03 0.03 -0.04 1.41 1.28 3nixH1 GLY 14 H 0.11 0.10 -0.41 -0.55 8.43 7.68 3nixH1 GLY 14 HA2 0.14 0.24 0.69 -0.51 4.01 4.58 3nixH1 GLY 14 HA3 0.09 -0.00 0.33 -0.51 4.01 3.92 3nixH1 PRO 15 HA 0.11 0.15 0.35 -0.51 4.44 4.53 3nixH1 PRO 15 HB2 0.08 -0.01 0.06 -0.04 2.28 2.37 3nixH1 PRO 15 HB3 0.17 0.14 0.07 -0.04 2.02 2.36 3nixH1 PRO 15 HG2 0.04 0.04 0.10 -0.04 2.03 2.18 3nixH1 PRO 15 HG3 0.16 0.10 0.06 -0.04 2.03 2.32 3nixH1 PRO 15 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 3nixH1 PRO 15 HD3 0.06 0.18 0.20 -0.04 3.65 4.05 3nixH1 ALA 16 H 0.07 0.04 -0.17 -0.55 8.40 7.79 3nixH1 ALA 16 HA 0.07 0.21 0.54 -0.75 4.34 4.41 3nixH1 ALA 16 HB3 0.07 -0.04 0.09 -0.04 1.41 1.49 3nixH1 GLY 17 H 0.07 -0.02 -0.22 -0.55 8.43 7.72 3nixH1 GLY 17 HA2 0.07 0.04 0.39 -0.51 4.01 4.00 3nixH1 GLY 17 HA3 0.06 0.37 0.26 -0.51 4.01 4.19 3nixH1 THR 18 H 0.09 0.68 -0.21 -0.55 8.28 8.30 3nixH1 THR 18 HA 0.09 0.05 0.25 -0.75 4.39 4.02 3nixH1 THR 18 HB 0.01 0.06 -0.22 -0.04 4.32 4.13 3nixH1 THR 18 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.95 3nixH1 VAL 19 H 0.16 0.30 -0.37 -0.55 8.24 7.78 3nixH1 VAL 19 HA 0.13 0.11 0.36 -0.75 4.13 3.98 3nixH1 VAL 19 HB 0.08 0.09 0.06 -0.04 2.12 2.31 3nixH1 VAL 19 HG13 -0.02 -0.00 -0.39 -0.04 0.97 0.52 3nixH1 VAL 19 HG23 0.14 0.00 -0.08 -0.04 0.95 0.97 3nixH1 ALA 20 H 0.08 0.45 -0.24 -0.55 8.40 8.15 3nixH1 ALA 20 HA 0.05 0.12 0.41 -0.75 4.34 4.17 3nixH1 ALA 20 HB3 0.08 -0.00 0.09 -0.04 1.41 1.54 3nixH1 ALA 21 H 0.09 0.68 -0.18 -0.55 8.40 8.43 3nixH1 ALA 21 HA 0.07 -0.03 0.19 -0.75 4.34 3.81 3nixH1 ALA 21 HB3 0.07 0.02 -0.04 -0.04 1.41 1.41 3nixH1 SER 22 H 0.13 0.46 -0.26 -0.55 8.46 8.25 3nixH1 SER 22 HA 0.09 0.05 0.38 -0.75 4.49 4.25 3nixH1 SER 22 HB2 0.30 0.02 0.11 -0.04 3.95 4.34 3nixH1 SER 22 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 3nixH1 LEU 23 H 0.01 0.42 -0.28 -0.55 8.37 7.98 3nixH1 LEU 23 HA -0.01 0.10 0.43 -0.75 4.35 4.12 3nixH1 LEU 23 HB2 0.00 0.12 0.14 -0.04 1.64 1.87 3nixH1 LEU 23 HB3 0.00 -0.06 -0.12 -0.04 1.64 1.42 3nixH1 LEU 23 HG -0.05 0.01 -0.05 -0.04 1.64 1.52 3nixH1 LEU 23 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 3nixH1 LEU 23 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3nixH1 VAL 24 H 0.05 0.49 -0.14 -0.55 8.24 8.09 3nixH1 VAL 24 HA 0.08 0.04 0.38 -0.75 4.13 3.87 3nixH1 VAL 24 HB 0.07 0.09 0.03 -0.04 2.12 2.26 3nixH1 VAL 24 HG13 0.10 -0.01 -0.33 -0.04 0.97 0.69 3nixH1 VAL 24 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 3nixH1 ASN 25 H 0.07 0.64 -0.15 -0.55 8.53 8.54 3nixH1 ASN 25 HA 0.08 0.20 0.47 -0.75 4.76 4.76 3nixH1 ASN 25 HB2 0.06 -0.08 0.04 -0.04 2.88 2.86 3nixH1 ASN 25 HB3 0.06 0.06 0.05 -0.04 2.79 2.92 3nixH1 ASN 25 HD21 0.03 0.03 -0.07 -0.04 7.03 6.97 3nixH1 ASN 25 HD22 0.05 -0.03 0.05 -0.04 7.74 7.76 3nixH1 LYS 26 H 0.04 0.32 -0.47 -0.55 8.42 7.75 3nixH1 LYS 26 HA 0.01 0.03 0.37 -0.75 4.32 3.97 3nixH1 LYS 26 HB2 -0.00 0.05 0.15 -0.04 1.87 2.02 3nixH1 LYS 26 HB3 0.01 0.14 0.19 -0.04 1.79 2.09 3nixH1 LYS 26 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 3nixH1 LYS 26 HG3 -0.00 -0.06 0.12 -0.04 1.46 1.47 3nixH1 LYS 26 HD2 -0.03 0.06 0.04 -0.04 1.69 1.72 3nixH1 LYS 26 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3nixH1 LYS 26 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.91 3nixH1 LYS 26 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 3nixH1 SER 27 H 0.06 0.27 -0.88 -0.55 8.46 7.37 3nixH1 SER 27 HA -0.00 0.18 0.84 -0.75 4.49 4.76 3nixH1 SER 27 HB2 0.19 0.10 0.07 -0.04 3.95 4.27 3nixH1 SER 27 HB3 0.12 -0.08 0.16 -0.04 3.93 4.09 3nixH1 GLY 28 H -0.02 0.42 -0.12 -0.55 8.43 8.16 3nixH1 GLY 28 HA2 -0.11 0.00 0.33 -0.51 4.01 3.73 3nixH1 GLY 28 HA3 -0.27 0.10 0.69 -0.51 4.01 4.02 3nixH1 PHE 29 H 0.01 0.15 -0.34 -0.55 8.34 7.60 3nixH1 PHE 29 HA 0.01 0.06 0.49 -0.75 4.62 4.42 3nixH1 PHE 29 HB2 0.02 0.11 -0.05 -0.04 3.15 3.19 3nixH1 PHE 29 HB3 0.03 -0.11 -0.01 -0.04 3.06 2.94 3nixH1 PHE 29 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.22 3nixH1 PHE 29 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.32 3nixH1 PHE 29 HZ -0.03 0.02 -0.20 -0.04 7.32 7.07 3nixH1 LYS 30 H 0.20 0.07 0.20 -0.55 8.42 8.34 3nixH1 LYS 30 HA 0.08 0.28 1.05 -0.75 4.32 4.97 3nixH1 LYS 30 HB2 0.08 -0.08 0.21 -0.04 1.87 2.03 3nixH1 LYS 30 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 3nixH1 LYS 30 HG2 0.04 0.17 -0.20 -0.04 1.46 1.42 3nixH1 LYS 30 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 3nixH1 LYS 30 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 3nixH1 LYS 30 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 3nixH1 LYS 30 HE2 0.03 -0.06 0.07 -0.04 2.99 2.99 3nixH1 LYS 30 HE3 0.03 0.11 0.07 -0.04 2.99 3.16 3nixH1 VAL 31 H 0.06 0.35 0.23 -0.55 8.24 8.33 3nixH1 VAL 31 HA 0.06 0.25 1.11 -0.75 4.13 4.80 3nixH1 VAL 31 HB 0.08 -0.05 -0.14 -0.04 2.12 1.97 3nixH1 VAL 31 HG13 0.07 0.05 -0.02 -0.04 0.97 1.02 3nixH1 VAL 31 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.74 3nixH1 LYS 32 H 0.03 0.36 0.35 -0.55 8.42 8.61 3nixH1 LYS 32 HA -0.02 0.25 0.94 -0.75 4.32 4.73 3nixH1 LYS 32 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 3nixH1 LYS 32 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.79 3nixH1 LYS 32 HG2 -0.05 -0.05 -0.34 -0.04 1.46 0.98 3nixH1 LYS 32 HG3 -0.05 0.07 0.02 -0.04 1.46 1.46 3nixH1 LYS 32 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.59 3nixH1 LYS 32 HD3 -0.03 -0.07 -0.15 -0.04 1.68 1.39 3nixH1 LYS 32 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.84 3nixH1 LYS 32 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.84 3nixH1 ILE 33 H -0.07 0.62 0.28 -0.55 8.25 8.53 3nixH1 ILE 33 HA -0.04 0.31 0.99 -0.75 4.18 4.69 3nixH1 ILE 33 HB -0.15 -0.05 0.09 -0.04 1.89 1.73 3nixH1 ILE 33 HG12 -0.01 0.04 -0.12 -0.04 1.49 1.35 3nixH1 ILE 33 HG13 -0.02 -0.00 -0.29 -0.04 1.21 0.85 3nixH1 ILE 33 HG23 -0.13 -0.02 -0.46 -0.04 0.93 0.27 3nixH1 ILE 33 HD13 -0.01 0.00 -0.21 -0.04 0.88 0.62 3nixH1 VAL 34 H -0.05 0.44 0.13 -0.55 8.24 8.21 3nixH1 VAL 34 HA -0.11 0.26 0.98 -0.75 4.13 4.50 3nixH1 VAL 34 HB -0.05 0.07 -0.13 -0.04 2.12 1.97 3nixH1 VAL 34 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.72 3nixH1 VAL 34 HG23 -0.03 -0.03 -0.03 -0.04 0.95 0.82 3nixH1 GLU 35 H -0.19 0.90 0.25 -0.55 8.60 9.02 3nixH1 GLU 35 HA -0.07 -0.06 0.95 -0.75 4.29 4.36 3nixH1 GLU 35 HB2 -0.27 -0.11 -0.06 -0.04 2.09 1.60 3nixH1 GLU 35 HB3 -0.41 0.19 0.06 -0.04 1.99 1.79 3nixH1 GLU 35 HG2 -0.53 0.04 -0.07 -0.04 2.34 1.74 3nixH1 GLU 35 HG3 -0.03 0.22 -0.21 -0.04 2.34 2.28 3nixH1 LYS 36 H 0.01 0.02 0.13 -0.55 8.42 8.03 3nixH1 LYS 36 HA 0.01 0.21 0.00 -0.75 4.32 3.79 3nixH1 LYS 36 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 3nixH1 LYS 36 HB3 0.04 -0.07 0.05 -0.04 1.79 1.78 3nixH1 LYS 36 HG2 0.03 -0.00 -0.23 -0.04 1.46 1.22 3nixH1 LYS 36 HG3 0.02 0.03 -0.14 -0.04 1.46 1.32 3nixH1 LYS 36 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 3nixH1 LYS 36 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 3nixH1 LYS 36 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 3nixH1 LYS 36 HE3 0.01 0.08 -0.05 -0.04 2.99 2.99 3nixH1 GLN 37 H 0.08 -0.02 -0.09 -0.55 8.47 7.90 3nixH1 GLN 37 HA 0.07 0.21 0.59 -0.75 4.36 4.48 3nixH1 GLN 37 HB2 0.22 -0.07 -0.09 -0.04 2.15 2.17 3nixH1 GLN 37 HB3 0.13 0.13 0.02 -0.04 2.02 2.26 3nixH1 GLN 37 HG2 0.07 0.08 -0.04 -0.04 2.40 2.46 3nixH1 GLN 37 HG3 0.08 -0.11 -0.10 -0.04 2.39 2.23 3nixH1 GLN 37 HE21 0.10 0.04 -0.06 -0.04 6.97 7.01 3nixH1 GLN 37 HE22 0.13 -0.10 -0.04 -0.04 7.69 7.63 3nixH1 LYS 38 H 0.07 0.17 0.13 -0.55 8.42 8.24 3nixH1 LYS 38 HA -0.03 0.04 0.71 -0.75 4.32 4.29 3nixH1 LYS 38 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 3nixH1 LYS 38 HB3 0.02 0.02 0.07 -0.04 1.79 1.87 3nixH1 LYS 38 HG2 -0.05 0.19 -0.16 -0.04 1.46 1.40 3nixH1 LYS 38 HG3 -0.07 -0.05 0.06 -0.04 1.46 1.36 3nixH1 LYS 38 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 3nixH1 LYS 38 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3nixH1 LYS 38 HE2 -0.04 0.07 -0.00 -0.04 2.99 2.98 3nixH1 LYS 38 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 3nixH1 PHE 39 H -0.34 0.13 0.12 -0.55 8.34 7.70 3nixH1 PHE 39 HA -0.11 0.02 0.55 -0.75 4.62 4.33 3nixH1 PHE 39 HB2 -0.79 0.01 0.09 -0.04 3.15 2.42 3nixH1 PHE 39 HB3 -0.22 0.05 -0.03 -0.04 3.06 2.82 3nixH1 PHE 39 HD2 0.02 0.04 -0.33 -0.04 7.28 6.97 3nixH1 PHE 39 HE2 0.08 0.06 -0.14 -0.04 7.38 7.34 3nixH1 PHE 39 HZ 0.07 -0.00 -0.20 -0.04 7.32 7.15 3nixH1 PRO 40 HA -0.35 0.01 0.40 -0.51 4.44 3.99 3nixH1 PRO 40 HB2 -0.12 -0.11 -0.14 -0.04 2.28 1.87 3nixH1 PRO 40 HB3 -0.15 0.14 -0.11 -0.04 2.02 1.87 3nixH1 PRO 40 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.93 3nixH1 PRO 40 HG3 -0.04 0.03 -0.02 -0.04 2.03 1.95 3nixH1 PRO 40 HD2 -0.03 0.13 0.34 -0.04 3.68 4.08 3nixH1 PRO 40 HD3 -0.04 0.09 0.12 -0.04 3.65 3.78 3nixH1 ARG 41 H -0.30 0.22 0.20 -0.55 8.46 8.03 3nixH1 ARG 41 HA -0.00 0.18 0.55 -0.75 4.34 4.32 3nixH1 ARG 41 HB2 0.05 -0.00 0.14 -0.04 1.90 2.04 3nixH1 ARG 41 HB3 0.10 0.21 -0.06 -0.04 1.80 2.00 3nixH1 ARG 41 HG2 0.00 0.19 -0.50 -0.04 1.67 1.32 3nixH1 ARG 41 HG3 0.11 -0.05 -0.11 -0.04 1.67 1.57 3nixH1 ARG 41 HD2 0.05 0.03 -0.15 -0.04 3.22 3.11 3nixH1 ARG 41 HD3 -0.25 -0.08 0.02 -0.04 3.22 2.87 3nixH1 PHE 42 H 0.09 0.19 0.11 -0.55 8.34 8.17 3nixH1 PHE 42 HA -0.11 -0.04 0.62 -0.75 4.62 4.34 3nixH1 PHE 42 HB2 -0.21 0.02 0.06 -0.04 3.15 2.98 3nixH1 PHE 42 HB3 -0.17 0.05 0.06 -0.04 3.06 2.96 3nixH1 PHE 42 HD2 -0.14 -0.01 -0.16 -0.04 7.28 6.93 3nixH1 PHE 42 HE2 0.11 -0.01 -0.13 -0.04 7.38 7.31 3nixH1 PHE 42 HZ 0.36 -0.02 -0.16 -0.04 7.32 7.46 3nixH1 VAL 43 H -0.83 0.29 0.22 -0.55 8.24 7.37 3nixH1 VAL 43 HA -0.28 0.09 0.30 -0.75 4.13 3.48 3nixH1 VAL 43 HB -0.10 0.10 -0.06 -0.04 2.12 2.02 3nixH1 VAL 43 HG13 -0.17 0.02 -0.12 -0.04 0.97 0.66 3nixH1 VAL 43 HG23 0.01 0.02 0.06 -0.04 0.95 0.99 3nixH1 ILE 44 H -0.28 0.13 0.07 -0.55 8.25 7.62 3nixH1 ILE 44 HA -0.40 0.08 0.40 -0.75 4.18 3.51 3nixH1 ILE 44 HB -0.12 0.05 0.01 -0.04 1.89 1.79 3nixH1 ILE 44 HG12 -0.58 0.09 -0.04 -0.04 1.49 0.92 3nixH1 ILE 44 HG13 -0.43 -0.28 0.11 -0.04 1.21 0.57 3nixH1 ILE 44 HG23 -0.21 0.01 -0.11 -0.04 0.93 0.58 3nixH1 ILE 44 HD13 -0.16 0.03 -0.04 -0.04 0.88 0.67 3nixH1 GLY 45 H -0.32 0.08 0.10 -0.55 8.43 7.74 3nixH1 GLY 45 HA2 -0.29 -0.03 0.36 -0.51 4.01 3.54 3nixH1 GLY 45 HA3 -0.19 0.15 0.80 -0.51 4.01 4.26 3nixH1 GLU 46 H -0.31 0.04 0.18 -0.55 8.60 7.97 3nixH1 GLU 46 HA -0.19 0.32 0.77 -0.75 4.29 4.44 3nixH1 GLU 46 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 3nixH1 GLU 46 HB3 0.28 0.06 0.03 -0.04 1.99 2.31 3nixH1 GLU 46 HG2 0.01 0.05 0.11 -0.04 2.34 2.46 3nixH1 GLU 46 HG3 -0.10 -0.08 -0.35 -0.04 2.34 1.77 3nixH1 SER 47 H -0.22 -0.04 0.11 -0.55 8.46 7.76 3nixH1 SER 47 HA -0.06 0.21 1.02 -0.75 4.49 4.91 3nixH1 SER 47 HB2 -0.14 -0.12 0.09 -0.04 3.95 3.74 3nixH1 SER 47 HB3 -0.12 -0.01 0.11 -0.04 3.93 3.87 3nixH1 LEU 48 H -0.08 0.47 0.26 -0.55 8.37 8.47 3nixH1 LEU 48 HA -0.16 0.06 0.66 -0.75 4.35 4.15 3nixH1 LEU 48 HB2 -0.10 0.13 0.16 -0.04 1.64 1.78 3nixH1 LEU 48 HB3 -0.14 0.03 0.04 -0.04 1.64 1.53 3nixH1 LEU 48 HG -0.23 -0.01 -0.04 -0.04 1.64 1.32 3nixH1 LEU 48 HD13 -0.33 -0.01 -0.29 -0.04 0.93 0.26 3nixH1 LEU 48 HD23 -0.67 0.00 -0.09 -0.04 0.89 0.10 3nixH1 LEU 49 H -0.16 0.06 0.17 -0.55 8.37 7.90 3nixH1 LEU 49 HA -0.20 0.30 0.91 -0.75 4.35 4.61 3nixH1 LEU 49 HB2 -0.19 -0.20 0.07 -0.04 1.64 1.28 3nixH1 LEU 49 HB3 -0.21 0.24 -0.07 -0.04 1.64 1.57 3nixH1 LEU 49 HG -0.17 -0.06 -0.02 -0.04 1.64 1.35 3nixH1 LEU 49 HD13 -0.18 -0.00 -0.15 -0.04 0.93 0.55 3nixH1 LEU 49 HD23 -0.07 0.15 -0.18 -0.04 0.89 0.75 3nixH1 PRO 50 HA -0.33 0.11 0.33 -0.51 4.44 4.04 3nixH1 PRO 50 HB2 -0.01 0.12 -0.08 -0.04 2.28 2.27 3nixH1 PRO 50 HB3 0.02 -0.17 -0.25 -0.04 2.02 1.59 3nixH1 PRO 50 HG2 -1.10 0.08 -0.12 -0.04 2.03 0.86 3nixH1 PRO 50 HG3 -0.37 -0.03 -0.31 -0.04 2.03 1.28 3nixH1 PRO 50 HD2 -0.61 0.19 0.27 -0.04 3.68 3.49 3nixH1 PRO 50 HD3 -0.56 0.15 0.10 -0.04 3.65 3.31 3nixH1 ARG 51 H -0.26 0.63 -0.10 -0.55 8.46 8.18 3nixH1 ARG 51 HA -0.41 0.00 0.50 -0.75 4.34 3.68 3nixH1 ARG 51 HB2 -0.55 -0.06 0.03 -0.04 1.90 1.28 3nixH1 ARG 51 HB3 -0.23 -0.05 0.10 -0.04 1.80 1.58 3nixH1 ARG 51 HG2 0.14 0.04 -0.00 -0.04 1.67 1.80 3nixH1 ARG 51 HG3 -0.09 -0.01 -0.25 -0.04 1.67 1.27 3nixH1 ARG 51 HD2 -0.50 -0.01 0.07 -0.04 3.22 2.74 3nixH1 ARG 51 HD3 -0.25 0.01 -0.09 -0.04 3.22 2.86 3nixH1 CYS 52 H -0.22 0.47 -0.23 -0.55 8.50 7.97 3nixH1 CYS 52 HA 0.02 0.10 0.28 -0.75 4.58 4.23 3nixH1 CYS 52 HB2 0.03 0.00 0.10 -0.04 2.97 3.06 3nixH1 CYS 52 HB3 -0.08 -0.06 0.12 -0.04 2.97 2.91 3nixH1 GLU 54 HA -0.05 -0.08 0.37 -0.75 4.29 3.78 3nixH1 GLU 54 HB2 -0.37 0.28 0.12 -0.04 2.09 2.08 3nixH1 GLU 54 HB3 -0.20 -0.04 0.01 -0.04 1.99 1.72 3nixH1 GLU 54 HG2 0.28 -0.05 0.09 -0.04 2.34 2.62 3nixH1 GLU 54 HG3 0.32 0.00 0.14 -0.04 2.34 2.77 3nixH1 HIS 55 H -0.33 0.39 -0.81 -0.55 8.41 7.11 3nixH1 HIS 55 HA -0.07 0.11 0.77 -0.75 4.63 4.69 3nixH1 HIS 55 HB2 -0.04 0.07 0.08 -0.04 3.26 3.34 3nixH1 HIS 55 HB3 -0.04 -0.07 0.04 -0.04 3.20 3.08 3nixH1 HIS 55 HD2 -0.08 -0.02 0.01 -0.04 6.97 6.84 3nixH1 HIS 55 HE1 -0.17 -0.02 0.01 -0.04 7.75 7.52 3nixH1 LEU 56 H -0.05 0.79 0.38 -0.55 8.37 8.95 3nixH1 LEU 56 HA 0.09 0.07 0.47 -0.75 4.35 4.22 3nixH1 LEU 56 HB2 -0.03 0.23 0.05 -0.04 1.64 1.86 3nixH1 LEU 56 HB3 0.06 -0.05 -0.20 -0.04 1.64 1.41 3nixH1 LEU 56 HG 0.20 -0.03 -0.13 -0.04 1.64 1.64 3nixH1 LEU 56 HD13 0.24 0.01 -0.04 -0.04 0.93 1.11 3nixH1 LEU 56 HD23 0.42 0.00 -0.06 -0.04 0.89 1.21 3nixH1 ASP 57 H -0.08 0.21 -0.46 -0.55 8.40 7.52 3nixH1 ASP 57 HA 0.05 -0.02 0.51 -0.75 4.63 4.42 3nixH1 ASP 57 HB2 0.07 -0.00 -0.00 -0.04 2.71 2.74 3nixH1 ASP 57 HB3 0.05 0.15 0.05 -0.04 2.70 2.92 3nixH1 GLU 58 H -0.04 0.26 -0.21 -0.55 8.60 8.07 3nixH1 GLU 58 HA -0.01 0.09 0.41 -0.75 4.29 4.01 3nixH1 GLU 58 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 3nixH1 GLU 58 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 3nixH1 GLU 58 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.28 3nixH1 GLU 58 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 3nixH1 ALA 59 H -0.19 0.28 -0.34 -0.55 8.40 7.60 3nixH1 ALA 59 HA -0.27 0.23 0.70 -0.75 4.34 4.25 3nixH1 ALA 59 HB3 -0.75 -0.01 0.06 -0.04 1.41 0.68 3nixH1 GLY 60 H -0.11 0.27 -0.65 -0.55 8.43 7.39 3nixH1 GLY 60 HA2 0.02 0.01 0.27 -0.51 4.01 3.80 3nixH1 GLY 60 HA3 0.01 0.12 0.37 -0.51 4.01 4.00 3nixH1 PHE 61 H 0.03 0.54 -0.06 -0.55 8.34 8.30 3nixH1 PHE 61 HA -0.01 0.23 0.75 -0.75 4.62 4.84 3nixH1 PHE 61 HB2 -0.01 0.05 0.05 -0.04 3.15 3.21 3nixH1 PHE 61 HB3 -0.07 -0.09 0.05 -0.04 3.06 2.90 3nixH1 PHE 61 HD2 -0.01 0.01 -0.33 -0.04 7.28 6.90 3nixH1 PHE 61 HE2 0.00 -0.05 -0.32 -0.04 7.38 6.97 3nixH1 PHE 61 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 3nixH1 LEU 62 H 0.14 0.19 -0.09 -0.55 8.37 8.06 3nixH1 LEU 62 HA 0.18 0.08 0.13 -0.75 4.35 3.98 3nixH1 LEU 62 HB2 0.11 0.09 -0.32 -0.04 1.64 1.48 3nixH1 LEU 62 HB3 0.16 0.04 -0.02 -0.04 1.64 1.78 3nixH1 LEU 62 HG 0.37 -0.03 -0.03 -0.04 1.64 1.92 3nixH1 LEU 62 HD13 -0.11 -0.00 -0.19 -0.04 0.93 0.58 3nixH1 LEU 62 HD23 0.29 0.02 -0.12 -0.04 0.89 1.04 3nixH1 ASP 63 H 0.12 0.16 -0.16 -0.55 8.40 7.98 3nixH1 ASP 63 HA 0.15 0.12 0.61 -0.75 4.63 4.76 3nixH1 ASP 63 HB2 0.09 0.04 0.05 -0.04 2.71 2.85 3nixH1 ASP 63 HB3 0.07 0.06 -0.08 -0.04 2.70 2.71 3nixH1 ALA 64 H 0.05 0.17 -0.23 -0.55 8.40 7.84 3nixH1 ALA 64 HA -0.03 0.08 0.38 -0.75 4.34 4.02 3nixH1 ALA 64 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 3nixH1 VAL 65 H -0.03 0.19 -0.42 -0.55 8.24 7.42 3nixH1 VAL 65 HA -0.21 0.08 0.45 -0.75 4.13 3.69 3nixH1 VAL 65 HB -0.10 0.03 0.03 -0.04 2.12 2.04 3nixH1 VAL 65 HG13 -0.85 -0.02 -0.23 -0.04 0.97 -0.16 3nixH1 VAL 65 HG23 -0.20 0.07 -0.05 -0.04 0.95 0.73 3nixH1 LYS 66 H 0.02 0.43 -0.15 -0.55 8.42 8.16 3nixH1 LYS 66 HA 0.07 0.01 0.52 -0.75 4.32 4.16 3nixH1 LYS 66 HB2 0.18 0.10 0.19 -0.04 1.87 2.30 3nixH1 LYS 66 HB3 0.23 -0.02 -0.02 -0.04 1.79 1.95 3nixH1 LYS 66 HG2 0.80 -0.03 0.03 -0.04 1.46 2.23 3nixH1 LYS 66 HG3 0.73 0.05 0.09 -0.04 1.46 2.29 3nixH1 LYS 66 HD2 0.32 -0.00 0.02 -0.04 1.69 1.99 3nixH1 LYS 66 HD3 0.33 -0.02 0.00 -0.04 1.68 1.95 3nixH1 LYS 66 HE2 0.59 -0.01 -0.03 -0.04 2.99 3.50 3nixH1 LYS 66 HE3 0.66 -0.00 -0.04 -0.04 2.99 3.57 3nixH1 ALA 67 H -0.03 0.50 -0.26 -0.55 8.40 8.06 3nixH1 ALA 67 HA -0.03 0.01 0.22 -0.75 4.34 3.79 3nixH1 ALA 67 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3nixH1 GLN 68 H -0.30 0.26 -0.91 -0.55 8.47 6.97 3nixH1 GLN 68 HA -0.31 0.08 0.60 -0.75 4.36 3.97 3nixH1 GLN 68 HB2 -1.03 0.19 0.08 -0.04 2.15 1.35 3nixH1 GLN 68 HB3 -1.39 -0.12 -0.03 -0.04 2.02 0.45 3nixH1 GLN 68 HG2 -0.26 0.19 -0.01 -0.04 2.40 2.27 3nixH1 GLN 68 HG3 -0.21 -0.08 -0.02 -0.04 2.39 2.03 3nixH1 GLN 68 HE21 -0.10 -0.05 -0.04 -0.04 6.97 6.74 3nixH1 GLN 68 HE22 -0.14 0.06 -0.11 -0.04 7.69 7.46 3nixH1 GLY 69 H -0.26 0.57 0.02 -0.55 8.43 8.22 3nixH1 GLY 69 HA2 0.00 0.04 0.34 -0.51 4.01 3.89 3nixH1 GLY 69 HA3 -0.08 0.04 0.46 -0.51 4.01 3.92 3nixH1 PHE 70 H -0.40 0.06 -0.04 -0.55 8.34 7.41 3nixH1 PHE 70 HA 0.03 0.00 0.52 -0.75 4.62 4.42 3nixH1 PHE 70 HB2 -0.42 -0.02 -0.03 -0.04 3.15 2.64 3nixH1 PHE 70 HB3 0.05 0.19 0.11 -0.04 3.06 3.37 3nixH1 PHE 70 HD2 -0.30 -0.01 0.02 -0.04 7.28 6.95 3nixH1 PHE 70 HE2 -0.09 -0.02 -0.01 -0.04 7.38 7.22 3nixH1 PHE 70 HZ -0.06 -0.05 -0.23 -0.04 7.32 6.94 3nixH1 GLN 71 H 0.36 0.06 0.33 -0.55 8.47 8.68 3nixH1 GLN 71 HA 0.23 0.09 0.55 -0.75 4.36 4.47 3nixH1 GLN 71 HB2 0.24 -0.29 0.18 -0.04 2.15 2.23 3nixH1 GLN 71 HB3 0.25 -0.06 0.35 -0.04 2.02 2.53 3nixH1 GLN 71 HG2 0.10 0.40 0.13 -0.04 2.40 2.99 3nixH1 GLN 71 HG3 0.09 0.13 -0.05 -0.04 2.39 2.52 3nixH1 GLN 71 HE21 0.05 -0.13 0.03 -0.04 6.97 6.87 3nixH1 GLN 71 HE22 0.02 0.72 0.19 -0.04 7.69 8.59 3nixH1 GLN 72 H 0.16 0.13 0.24 -0.55 8.47 8.45 3nixH1 GLN 72 HA 0.28 0.13 0.70 -0.75 4.36 4.72 3nixH1 GLN 72 HB2 -0.11 -0.02 0.16 -0.04 2.15 2.14 3nixH1 GLN 72 HB3 -0.49 -0.00 -0.03 -0.04 2.02 1.45 3nixH1 GLN 72 HG2 0.24 0.01 0.04 -0.04 2.40 2.64 3nixH1 GLN 72 HG3 0.44 0.05 0.01 -0.04 2.39 2.85 3nixH1 GLN 72 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 3nixH1 GLN 72 HE22 0.17 -0.01 -0.01 -0.04 7.69 7.80 3nixH1 LYS 73 H 0.09 0.65 0.19 -0.55 8.42 8.80 3nixH1 LYS 73 HA -0.07 0.22 0.75 -0.75 4.32 4.46 3nixH1 LYS 73 HB2 0.09 0.03 -0.35 -0.04 1.87 1.60 3nixH1 LYS 73 HB3 0.13 -0.14 -0.34 -0.04 1.79 1.40 3nixH1 LYS 73 HG2 0.42 -0.06 -0.32 -0.04 1.46 1.46 3nixH1 LYS 73 HG3 0.12 0.02 -0.05 -0.04 1.46 1.51 3nixH1 LYS 73 HD2 0.08 -0.09 -0.08 -0.04 1.69 1.56 3nixH1 LYS 73 HD3 0.12 0.11 -0.08 -0.04 1.68 1.79 3nixH1 LYS 73 HE2 0.46 -0.01 -0.10 -0.04 2.99 3.30 3nixH1 LYS 73 HE3 0.17 0.04 -0.02 -0.04 2.99 3.15 3nixH1 PHE 74 H -0.02 0.87 0.32 -0.55 8.34 8.96 3nixH1 PHE 74 HA 0.32 0.23 1.12 -0.75 4.62 5.54 3nixH1 PHE 74 HB2 0.02 0.07 0.10 -0.04 3.15 3.30 3nixH1 PHE 74 HB3 0.07 -0.08 0.24 -0.04 3.06 3.24 3nixH1 PHE 74 HD2 0.16 0.08 -0.05 -0.04 7.28 7.44 3nixH1 PHE 74 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.23 3nixH1 PHE 74 HZ -0.15 -0.01 -0.04 -0.04 7.32 7.07 3nixH1 GLY 75 H -0.04 0.17 0.19 -0.55 8.43 8.21 3nixH1 GLY 75 HA2 -1.97 0.04 0.54 -0.51 4.01 2.11 3nixH1 GLY 75 HA3 -0.44 0.14 0.53 -0.51 4.01 3.73 3nixH1 ALA 76 H -0.23 0.52 0.37 -0.55 8.40 8.52 3nixH1 ALA 76 HA -0.15 0.25 1.15 -0.75 4.34 4.84 3nixH1 ALA 76 HB3 -0.08 -0.00 0.05 -0.04 1.41 1.34 3nixH1 LYS 77 H -0.22 0.72 0.39 -0.55 8.42 8.75 3nixH1 LYS 77 HA 0.00 0.23 1.17 -0.75 4.32 4.96 3nixH1 LYS 77 HB2 -0.03 -0.03 -0.07 -0.04 1.87 1.70 3nixH1 LYS 77 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 3nixH1 LYS 77 HG2 0.05 0.07 -0.36 -0.04 1.46 1.19 3nixH1 LYS 77 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.28 3nixH1 LYS 77 HD2 0.04 -0.04 -0.17 -0.04 1.69 1.49 3nixH1 LYS 77 HD3 0.06 0.03 -0.16 -0.04 1.68 1.57 3nixH1 LYS 77 HE2 0.03 -0.03 -0.11 -0.04 2.99 2.84 3nixH1 LYS 77 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.87 3nixH1 PHE 78 H 0.29 0.70 0.31 -0.55 8.34 9.09 3nixH1 PHE 78 HA 0.21 0.29 1.17 -0.75 4.62 5.54 3nixH1 PHE 78 HB2 0.10 -0.00 0.16 -0.04 3.15 3.37 3nixH1 PHE 78 HB3 0.55 0.00 0.04 -0.04 3.06 3.61 3nixH1 PHE 78 HD2 0.17 0.15 -0.00 -0.04 7.28 7.56 3nixH1 PHE 78 HE2 -0.26 -0.03 -0.08 -0.04 7.38 6.97 3nixH1 PHE 78 HZ 0.07 -0.02 -0.08 -0.04 7.32 7.24 3nixH1 VAL 79 H 0.26 0.67 0.42 -0.55 8.24 9.04 3nixH1 VAL 79 HA 0.06 0.35 0.91 -0.75 4.13 4.70 3nixH1 VAL 79 HB -0.15 -0.04 0.02 -0.04 2.12 1.91 3nixH1 VAL 79 HG13 -0.37 0.00 -0.18 -0.04 0.97 0.39 3nixH1 VAL 79 HG23 -0.39 0.01 -0.20 -0.04 0.95 0.34 3nixH1 ARG 80 H -0.21 0.69 0.04 -0.55 8.46 8.43 3nixH1 ARG 80 HA -0.15 0.14 0.51 -0.75 4.34 4.08 3nixH1 ARG 80 HB2 -0.53 0.03 0.00 -0.04 1.90 1.36 3nixH1 ARG 80 HB3 -1.02 -0.02 0.07 -0.04 1.80 0.79 3nixH1 ARG 80 HG2 -0.25 -0.06 -0.20 -0.04 1.67 1.12 3nixH1 ARG 80 HG3 -0.19 0.09 0.00 -0.04 1.67 1.53 3nixH1 ARG 80 HD2 -0.14 -0.01 -0.07 -0.04 3.22 2.95 3nixH1 ARG 80 HD3 -0.32 -0.01 -0.05 -0.04 3.22 2.80 3nixH1 GLY 81 H -0.06 0.19 0.09 -0.55 8.43 8.10 3nixH1 GLY 81 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 3nixH1 GLY 81 HA3 -0.06 0.03 0.69 -0.51 4.01 4.16 3nixH1 LYS 82 H -0.03 0.13 0.24 -0.55 8.42 8.20 3nixH1 LYS 82 HA 0.04 0.16 0.70 -0.75 4.32 4.47 3nixH1 LYS 82 HB2 0.00 0.02 0.02 -0.04 1.87 1.87 3nixH1 LYS 82 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 3nixH1 LYS 82 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.43 3nixH1 LYS 82 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 3nixH1 LYS 82 HD2 0.03 0.02 -0.33 -0.04 1.69 1.37 3nixH1 LYS 82 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 3nixH1 LYS 82 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3nixH1 LYS 82 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 3nixH1 GLU 83 H -0.10 0.29 0.00 -0.55 8.60 8.25 3nixH1 GLU 83 HA 0.01 0.04 0.45 -0.75 4.29 4.04 3nixH1 GLU 83 HB2 -0.47 0.06 0.16 -0.04 2.09 1.80 3nixH1 GLU 83 HB3 -0.09 0.04 0.02 -0.04 1.99 1.92 3nixH1 GLU 83 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.31 3nixH1 GLU 83 HG3 -0.12 -0.09 0.18 -0.04 2.34 2.27 3nixH1 ILE 84 H 0.14 0.21 0.18 -0.55 8.25 8.23 3nixH1 ILE 84 HA 0.25 0.33 0.97 -0.75 4.18 4.99 3nixH1 ILE 84 HB 0.08 -0.04 0.07 -0.04 1.89 1.96 3nixH1 ILE 84 HG12 0.06 0.06 -0.27 -0.04 1.49 1.30 3nixH1 ILE 84 HG13 0.06 0.15 -0.59 -0.04 1.21 0.78 3nixH1 ILE 84 HG23 0.08 -0.03 -0.21 -0.04 0.93 0.73 3nixH1 ILE 84 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.81 3nixH1 ALA 85 H 0.38 0.60 0.23 -0.55 8.40 9.07 3nixH1 ALA 85 HA -0.03 0.18 0.94 -0.75 4.34 4.68 3nixH1 ALA 85 HB3 -0.14 0.05 0.09 -0.04 1.41 1.36 3nixH1 ASP 86 H -0.13 0.23 0.09 -0.55 8.40 8.04 3nixH1 ASP 86 HA 0.02 0.09 0.81 -0.75 4.63 4.79 3nixH1 ASP 86 HB2 -0.02 -0.00 -0.03 -0.04 2.71 2.62 3nixH1 ASP 86 HB3 -0.08 0.01 0.12 -0.04 2.70 2.71 3nixH1 PHE 87 H 0.12 0.66 0.31 -0.55 8.34 8.88 3nixH1 PHE 87 HA -0.06 0.19 1.06 -0.75 4.62 5.06 3nixH1 PHE 87 HB2 0.01 0.05 0.26 -0.04 3.15 3.43 3nixH1 PHE 87 HB3 -0.03 -0.01 0.03 -0.04 3.06 3.01 3nixH1 PHE 87 HD2 -0.01 0.08 -0.07 -0.04 7.28 7.24 3nixH1 PHE 87 HE2 -0.59 0.03 -0.03 -0.04 7.38 6.75 3nixH1 PHE 87 HZ -0.17 0.01 -0.09 -0.04 7.32 7.03 3nixH1 ASN 88 H -0.04 0.25 0.11 -0.55 8.53 8.30 3nixH1 ASN 88 HA -0.15 0.22 0.84 -0.75 4.76 4.92 3nixH1 ASN 88 HB2 -0.04 0.02 0.02 -0.04 2.88 2.84 3nixH1 ASN 88 HB3 -0.02 0.00 0.19 -0.04 2.79 2.93 3nixH1 ASN 88 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 3nixH1 ASN 88 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 3nixH1 PHE 89 H -0.24 0.70 0.38 -0.55 8.34 8.63 3nixH1 PHE 89 HA 0.11 0.04 0.15 -0.75 4.62 4.16 3nixH1 PHE 89 HB2 0.16 0.32 0.05 -0.04 3.15 3.64 3nixH1 PHE 89 HB3 0.14 -0.02 0.07 -0.04 3.06 3.20 3nixH1 PHE 89 HD2 0.16 0.06 -0.26 -0.04 7.28 7.20 3nixH1 PHE 89 HE2 0.07 -0.03 -0.27 -0.04 7.38 7.11 3nixH1 PHE 89 HZ 0.04 0.03 -0.20 -0.04 7.32 7.15 3nixH1 SER 90 H 0.10 0.03 -0.54 -0.55 8.46 7.51 3nixH1 SER 90 HA 0.07 0.09 0.52 -0.75 4.49 4.42 3nixH1 SER 90 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 3nixH1 SER 90 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 3nixH1 ASP 91 H 0.08 0.58 -0.32 -0.55 8.40 8.20 3nixH1 ASP 91 HA 0.02 0.12 0.82 -0.75 4.63 4.84 3nixH1 ASP 91 HB2 0.00 -0.07 -0.02 -0.04 2.71 2.58 3nixH1 ASP 91 HB3 0.02 0.06 0.24 -0.04 2.70 2.99 3nixH1 GLN 92 H 0.04 0.27 -0.01 -0.55 8.47 8.22 3nixH1 GLN 92 HA 0.11 0.16 0.88 -0.75 4.36 4.76 3nixH1 GLN 92 HB2 0.11 -0.25 0.12 -0.04 2.15 2.08 3nixH1 GLN 92 HB3 0.15 0.06 -0.24 -0.04 2.02 1.95 3nixH1 GLN 92 HG2 0.06 0.10 -0.17 -0.04 2.40 2.35 3nixH1 GLN 92 HG3 -0.00 0.13 -0.19 -0.04 2.39 2.28 3nixH1 GLN 92 HE21 0.09 0.00 -0.02 -0.04 6.97 7.00 3nixH1 GLN 92 HE22 0.11 0.30 0.03 -0.04 7.69 8.10 3nixH1 PHE 93 H 0.20 0.31 0.23 -0.55 8.34 8.53 3nixH1 PHE 93 HA 0.01 0.13 0.62 -0.75 4.62 4.62 3nixH1 PHE 93 HB2 0.02 -0.03 0.07 -0.04 3.15 3.18 3nixH1 PHE 93 HB3 0.01 -0.05 0.10 -0.04 3.06 3.08 3nixH1 PHE 93 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 3nixH1 PHE 93 HE2 0.05 -0.07 -0.18 -0.04 7.38 7.14 3nixH1 PHE 93 HZ 0.04 0.07 -0.10 -0.04 7.32 7.29 3nixH1 SER 94 H 0.09 0.02 0.03 -0.55 8.46 8.06 3nixH1 SER 94 HA -0.11 0.09 0.60 -0.75 4.49 4.32 3nixH1 SER 94 HB2 -0.08 0.01 0.04 -0.04 3.95 3.88 3nixH1 SER 94 HB3 -0.09 0.11 0.11 -0.04 3.93 4.02 3nixH1 ASN 95 H -0.13 0.04 0.15 -0.55 8.53 8.04 3nixH1 ASN 95 HA -0.16 0.12 0.64 -0.75 4.76 4.61 3nixH1 ASN 95 HB2 -0.10 -0.05 0.12 -0.04 2.88 2.80 3nixH1 ASN 95 HB3 -0.11 0.01 0.02 -0.04 2.79 2.67 3nixH1 ASN 95 HD21 -0.07 0.00 0.02 -0.04 7.03 6.95 3nixH1 ASN 95 HD22 -0.05 -0.02 0.03 -0.04 7.74 7.66 3nixH1 GLY 96 H -0.19 0.21 0.14 -0.55 8.43 8.05 3nixH1 GLY 96 HA2 -0.14 -0.05 0.28 -0.51 4.01 3.59 3nixH1 GLY 96 HA3 -0.89 0.16 0.54 -0.51 4.01 3.31 3nixH1 TRP 97 H 0.55 0.13 0.10 -0.55 7.97 8.20 3nixH1 TRP 97 HA 0.01 0.01 0.48 -0.75 4.62 4.37 3nixH1 TRP 97 HB2 -0.02 0.13 0.11 -0.04 3.23 3.40 3nixH1 TRP 97 HB3 -0.18 -0.06 0.18 -0.04 3.23 3.13 3nixH1 TRP 97 HD1 0.03 -0.05 0.11 -0.04 7.22 7.27 3nixH1 TRP 97 HE1 -0.04 -0.04 0.06 -0.04 10.20 10.14 3nixH1 TRP 97 HE3 -0.69 -0.01 0.10 -0.04 7.59 6.95 3nixH1 TRP 97 HZ2 -0.00 -0.04 -0.01 -0.04 7.44 7.35 3nixH1 TRP 97 HZ3 -0.05 -0.01 -0.03 -0.04 7.13 7.00 3nixH1 TRP 97 HH2 0.08 -0.03 -0.03 -0.04 7.19 7.17 3nixH1 ASN 98 H 0.34 0.07 0.17 -0.55 8.53 8.57 3nixH1 ASN 98 HA 0.24 0.28 0.81 -0.75 4.76 5.34 3nixH1 ASN 98 HB2 0.21 -0.12 -0.35 -0.04 2.88 2.58 3nixH1 ASN 98 HB3 0.12 0.17 -0.11 -0.04 2.79 2.93 3nixH1 ASN 98 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 3nixH1 ASN 98 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 3nixH1 TRP 99 H 0.29 0.14 0.10 -0.55 7.97 7.95 3nixH1 TRP 99 HA 0.36 0.25 0.60 -0.75 4.62 5.08 3nixH1 TRP 99 HB2 0.48 0.08 0.17 -0.04 3.23 3.92 3nixH1 TRP 99 HB3 0.14 0.05 -0.21 -0.04 3.23 3.17 3nixH1 TRP 99 HD1 0.15 -0.12 -0.05 -0.04 7.22 7.16 3nixH1 TRP 99 HE1 0.31 -0.02 -0.03 -0.04 10.20 10.42 3nixH1 TRP 99 HE3 -0.19 0.16 0.03 -0.04 7.59 7.55 3nixH1 TRP 99 HZ2 0.25 -0.02 -0.05 -0.04 7.44 7.57 3nixH1 TRP 99 HZ3 -0.88 0.02 -0.10 -0.04 7.13 6.13 3nixH1 TRP 99 HH2 0.20 -0.02 -0.07 -0.04 7.19 7.26 3nixH1 THR 100 H 0.28 0.61 0.27 -0.55 8.28 8.89 3nixH1 THR 100 HA -1.15 0.07 0.41 -0.75 4.39 2.95 3nixH1 THR 100 HB -0.42 0.15 -0.27 -0.04 4.32 3.74 3nixH1 THR 100 HG23 -0.07 -0.02 -0.45 -0.04 1.22 0.64 3nixH1 TRP 101 H 0.05 0.15 0.10 -0.55 7.97 7.72 3nixH1 TRP 101 HA 0.15 0.29 1.11 -0.75 4.62 5.41 3nixH1 TRP 101 HB2 -0.05 -0.11 -0.10 -0.04 3.23 2.93 3nixH1 TRP 101 HB3 0.08 0.06 -0.16 -0.04 3.23 3.17 3nixH1 TRP 101 HD1 0.33 0.16 -0.54 -0.04 7.22 7.13 3nixH1 TRP 101 HE1 0.49 0.04 -0.10 -0.04 10.20 10.58 3nixH1 TRP 101 HE3 -0.01 -0.05 -0.13 -0.04 7.59 7.36 3nixH1 TRP 101 HZ2 0.49 0.01 -0.07 -0.04 7.44 7.82 3nixH1 TRP 101 HZ3 -0.10 -0.03 -0.11 -0.04 7.13 6.85 3nixH1 TRP 101 HH2 0.06 0.04 -0.06 -0.04 7.19 7.18 3nixH1 GLN 102 H 0.31 1.02 0.27 -0.55 8.47 9.53 3nixH1 GLN 102 HA 0.07 0.14 0.92 -0.75 4.36 4.74 3nixH1 GLN 102 HB2 0.28 -0.05 0.14 -0.04 2.15 2.48 3nixH1 GLN 102 HB3 0.19 -0.12 -0.09 -0.04 2.02 1.96 3nixH1 GLN 102 HG2 0.13 0.05 -0.27 -0.04 2.40 2.27 3nixH1 GLN 102 HG3 0.09 0.26 -0.05 -0.04 2.39 2.65 3nixH1 GLN 102 HE21 0.02 -0.12 -0.31 -0.04 6.97 6.52 3nixH1 GLN 102 HE22 0.02 0.18 -0.39 -0.04 7.69 7.46 3nixH1 VAL 103 H -0.13 0.69 0.21 -0.55 8.24 8.46 3nixH1 VAL 103 HA -0.64 0.23 1.09 -0.75 4.13 4.06 3nixH1 VAL 103 HB -1.05 0.03 -0.09 -0.04 2.12 0.96 3nixH1 VAL 103 HG13 -0.59 0.02 -0.33 -0.04 0.97 0.03 3nixH1 VAL 103 HG23 -0.85 -0.01 -0.14 -0.04 0.95 -0.09 3nixH1 PRO 104 HA -0.46 0.10 0.82 -0.51 4.44 4.39 3nixH1 PRO 104 HB2 -0.18 -0.10 0.11 -0.04 2.28 2.06 3nixH1 PRO 104 HB3 -0.23 0.05 0.11 -0.04 2.02 1.91 3nixH1 PRO 104 HG2 -0.23 0.08 0.10 -0.04 2.03 1.94 3nixH1 PRO 104 HG3 -1.41 0.05 0.04 -0.04 2.03 0.68 3nixH1 PRO 104 HD2 -0.40 0.12 0.26 -0.04 3.68 3.61 3nixH1 PRO 104 HD3 -0.62 0.20 0.18 -0.04 3.65 3.37 3nixH1 ARG 105 H -0.23 0.23 0.14 -0.55 8.46 8.05 3nixH1 ARG 105 HA -0.12 0.06 0.14 -0.75 4.34 3.67 3nixH1 ARG 105 HB2 -0.30 0.15 0.15 -0.04 1.90 1.86 3nixH1 ARG 105 HB3 -0.16 -0.05 0.03 -0.04 1.80 1.58 3nixH1 ARG 105 HG2 -0.24 0.01 -0.05 -0.04 1.67 1.34 3nixH1 ARG 105 HG3 -0.23 0.11 -0.22 -0.04 1.67 1.29 3nixH1 ARG 105 HD2 -0.25 -0.10 -0.06 -0.04 3.22 2.77 3nixH1 ARG 105 HD3 -0.23 0.26 0.07 -0.04 3.22 3.28 3nixH1 GLY 106 H -0.15 0.05 -0.14 -0.55 8.43 7.64 3nixH1 GLY 106 HA2 -0.25 0.19 0.54 -0.51 4.01 3.97 3nixH1 GLY 106 HA3 -0.11 0.04 0.19 -0.51 4.01 3.61 3nixH1 ASN 107 H -0.06 0.11 -0.16 -0.55 8.53 7.87 3nixH1 ASN 107 HA -0.04 0.09 0.46 -0.75 4.76 4.52 3nixH1 ASN 107 HB2 0.14 0.07 0.10 -0.04 2.88 3.15 3nixH1 ASN 107 HB3 0.16 0.07 0.01 -0.04 2.79 2.99 3nixH1 ASN 107 HD21 0.05 0.02 0.01 -0.04 7.03 7.06 3nixH1 ASN 107 HD22 0.13 0.06 0.02 -0.04 7.74 7.90 3nixH1 PHE 108 H -0.03 0.50 -0.12 -0.55 8.34 8.14 3nixH1 PHE 108 HA -0.02 0.09 0.28 -0.75 4.62 4.21 3nixH1 PHE 108 HB2 -0.66 0.02 -0.06 -0.04 3.15 2.40 3nixH1 PHE 108 HB3 -0.30 -0.06 -0.06 -0.04 3.06 2.60 3nixH1 PHE 108 HD2 -0.26 0.01 -0.13 -0.04 7.28 6.85 3nixH1 PHE 108 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.18 3nixH1 PHE 108 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 3nixH1 ASP 109 H -0.09 0.82 -0.08 -0.55 8.40 8.50 3nixH1 ASP 109 HA -0.16 0.02 0.32 -0.75 4.63 4.05 3nixH1 ASP 109 HB2 -0.32 0.10 0.14 -0.04 2.71 2.59 3nixH1 ASP 109 HB3 -0.05 0.05 0.07 -0.04 2.70 2.73 3nixH1 LYS 110 H -0.29 0.46 -0.08 -0.55 8.42 7.96 3nixH1 LYS 110 HA 0.25 0.02 0.58 -0.75 4.32 4.41 3nixH1 LYS 110 HB2 -0.25 -0.03 0.16 -0.04 1.87 1.71 3nixH1 LYS 110 HB3 -0.10 0.14 0.11 -0.04 1.79 1.90 3nixH1 LYS 110 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.30 3nixH1 LYS 110 HG3 0.14 -0.05 -0.01 -0.04 1.46 1.50 3nixH1 LYS 110 HD2 -0.05 -0.03 -0.15 -0.04 1.69 1.42 3nixH1 LYS 110 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.56 3nixH1 LYS 110 HE2 -0.04 0.05 -0.21 -0.04 2.99 2.74 3nixH1 LYS 110 HE3 -0.03 0.03 -0.08 -0.04 2.99 2.87 3nixH1 THR 111 H -0.15 0.46 -0.38 -0.55 8.28 7.66 3nixH1 THR 111 HA -0.11 0.02 0.31 -0.75 4.39 3.85 3nixH1 THR 111 HB -0.27 0.17 0.14 -0.04 4.32 4.31 3nixH1 THR 111 HG23 -0.18 -0.01 -0.22 -0.04 1.22 0.77 3nixH1 LEU 112 H -0.35 0.33 -0.21 -0.55 8.37 7.60 3nixH1 LEU 112 HA -0.65 0.09 0.52 -0.75 4.35 3.56 3nixH1 LEU 112 HB2 -0.32 0.06 0.09 -0.04 1.64 1.42 3nixH1 LEU 112 HB3 -0.47 -0.04 -0.09 -0.04 1.64 1.00 3nixH1 LEU 112 HG -0.36 0.00 -0.03 -0.04 1.64 1.21 3nixH1 LEU 112 HD13 -1.04 0.05 -0.07 -0.04 0.93 -0.18 3nixH1 LEU 112 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 3nixH1 ALA 113 H -0.06 0.53 -0.16 -0.55 8.40 8.16 3nixH1 ALA 113 HA -0.05 0.00 0.43 -0.75 4.34 3.98 3nixH1 ALA 113 HB3 0.26 0.02 0.13 -0.04 1.41 1.77 3nixH1 ASP 114 H -0.02 0.80 -0.08 -0.55 8.40 8.55 3nixH1 ASP 114 HA 0.04 0.02 0.55 -0.75 4.63 4.48 3nixH1 ASP 114 HB2 -0.03 0.10 0.09 -0.04 2.71 2.83 3nixH1 ASP 114 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.67 3nixH1 GLU 115 H -0.15 0.34 -0.32 -0.55 8.60 7.92 3nixH1 GLU 115 HA -0.02 0.03 0.56 -0.75 4.29 4.11 3nixH1 GLU 115 HB2 -0.10 -0.01 0.13 -0.04 2.09 2.07 3nixH1 GLU 115 HB3 -0.35 0.09 0.13 -0.04 1.99 1.83 3nixH1 GLU 115 HG2 0.19 0.01 0.07 -0.04 2.34 2.57 3nixH1 GLU 115 HG3 0.20 0.05 -0.14 -0.04 2.34 2.41 3nixH1 ALA 116 H -0.17 0.41 -0.20 -0.55 8.40 7.90 3nixH1 ALA 116 HA 0.16 0.09 0.49 -0.75 4.34 4.33 3nixH1 ALA 116 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3nixH1 ALA 117 H -0.00 0.46 -0.15 -0.55 8.40 8.16 3nixH1 ALA 117 HA 0.01 0.51 0.60 -0.75 4.34 4.69 3nixH1 ALA 117 HB3 0.01 -0.02 0.16 -0.04 1.41 1.52 3nixH1 ARG 118 H 0.01 0.51 0.08 -0.55 8.46 8.51 3nixH1 ARG 118 HA 0.02 -0.03 0.50 -0.75 4.34 4.08 3nixH1 ARG 118 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 3nixH1 ARG 118 HB3 0.02 0.06 0.19 -0.04 1.80 2.03 3nixH1 ARG 118 HG2 0.03 0.06 -0.25 -0.04 1.67 1.47 3nixH1 ARG 118 HG3 0.02 -0.07 0.03 -0.04 1.67 1.61 3nixH1 ARG 118 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3nixH1 ARG 118 HD3 0.03 0.05 0.00 -0.04 3.22 3.26 3nixH1 GLN 119 H 0.05 0.40 -0.55 -0.55 8.47 7.83 3nixH1 GLN 119 HA 0.05 -0.00 0.60 -0.75 4.36 4.25 3nixH1 GLN 119 HB2 0.10 0.08 0.18 -0.04 2.15 2.47 3nixH1 GLN 119 HB3 0.07 -0.07 0.06 -0.04 2.02 2.04 3nixH1 GLN 119 HG2 0.09 -0.11 0.05 -0.04 2.40 2.38 3nixH1 GLN 119 HG3 0.13 0.40 0.11 -0.04 2.39 3.00 3nixH1 GLN 119 HE21 0.08 0.55 0.12 -0.04 6.97 7.68 3nixH1 GLN 119 HE22 0.22 -0.03 0.01 -0.04 7.69 7.85 3nixH1 GLY 120 H 0.03 0.55 -0.18 -0.55 8.43 8.29 3nixH1 GLY 120 HA2 0.02 -0.04 0.27 -0.51 4.01 3.74 3nixH1 GLY 120 HA3 0.02 0.14 0.91 -0.51 4.01 4.58 3nixH1 VAL 121 H 0.04 0.40 0.08 -0.55 8.24 8.22 3nixH1 VAL 121 HA 0.02 0.14 0.70 -0.75 4.13 4.24 3nixH1 VAL 121 HB 0.02 -0.06 -0.37 -0.04 2.12 1.66 3nixH1 VAL 121 HG13 0.00 -0.03 -0.35 -0.04 0.97 0.55 3nixH1 VAL 121 HG23 0.07 0.02 -0.14 -0.04 0.95 0.85 3nixH1 ASP 122 H -0.00 0.36 0.26 -0.55 8.40 8.47 3nixH1 ASP 122 HA -0.03 0.17 0.96 -0.75 4.63 4.98 3nixH1 ASP 122 HB2 -0.03 -0.02 0.03 -0.04 2.71 2.65 3nixH1 ASP 122 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 3nixH1 VAL 123 H -0.09 0.26 0.05 -0.55 8.24 7.91 3nixH1 VAL 123 HA -0.22 0.16 0.94 -0.75 4.13 4.25 3nixH1 VAL 123 HB -0.32 -0.01 0.12 -0.04 2.12 1.87 3nixH1 VAL 123 HG13 -0.62 -0.02 -0.14 -0.04 0.97 0.15 3nixH1 VAL 123 HG23 -0.09 0.05 -0.17 -0.04 0.95 0.70 3nixH1 GLU 124 H -0.21 0.52 0.24 -0.55 8.60 8.61 3nixH1 GLU 124 HA -0.14 0.09 0.86 -0.75 4.29 4.34 3nixH1 GLU 124 HB2 -0.09 -0.00 0.03 -0.04 2.09 1.99 3nixH1 GLU 124 HB3 -0.10 -0.04 0.12 -0.04 1.99 1.92 3nixH1 GLU 124 HG2 -0.04 0.15 -0.05 -0.04 2.34 2.37 3nixH1 GLU 124 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 3nixH1 TYR 125 H 0.02 0.12 0.13 -0.55 8.29 8.02 3nixH1 TYR 125 HA -0.16 0.14 0.77 -0.75 4.56 4.56 3nixH1 TYR 125 HB2 -0.08 0.00 0.06 -0.04 3.06 3.00 3nixH1 TYR 125 HB3 -0.12 -0.01 0.15 -0.04 2.98 2.96 3nixH1 TYR 125 HD2 -0.36 0.07 0.01 -0.04 7.15 6.83 3nixH1 TYR 125 HE2 -0.94 0.01 -0.04 -0.04 6.85 5.84 3nixH1 GLU 126 H 0.10 0.28 -0.31 -0.55 8.60 8.13 3nixH1 GLU 126 HA 0.04 0.35 0.15 -0.75 4.29 4.08 3nixH1 GLU 126 HB2 0.04 0.04 -0.14 -0.04 2.09 1.98 3nixH1 GLU 126 HB3 0.02 -0.05 0.20 -0.04 1.99 2.12 3nixH1 GLU 126 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.28 3nixH1 GLU 126 HG3 0.05 -0.08 -0.16 -0.04 2.34 2.10 3nixH1 VAL 127 H -0.01 0.68 -0.35 -0.55 8.24 8.02 3nixH1 VAL 127 HA -0.01 0.29 0.85 -0.75 4.13 4.52 3nixH1 VAL 127 HB -0.04 0.06 -0.26 -0.04 2.12 1.85 3nixH1 VAL 127 HG13 -0.03 -0.06 -0.34 -0.04 0.97 0.49 3nixH1 VAL 127 HG23 -0.02 0.00 -0.25 -0.04 0.95 0.64 3nixH1 GLY 128 H -0.01 0.58 0.18 -0.55 8.43 8.63 3nixH1 GLY 128 HA2 -0.01 0.02 0.68 -0.51 4.01 4.19 3nixH1 GLY 128 HA3 -0.00 0.10 0.22 -0.51 4.01 3.82 3nixH1 VAL 129 H -0.01 0.08 0.10 -0.55 8.24 7.85 3nixH1 VAL 129 HA -0.03 0.18 0.57 -0.75 4.13 4.09 3nixH1 VAL 129 HB -0.01 -0.04 0.06 -0.04 2.12 2.08 3nixH1 VAL 129 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 3nixH1 VAL 129 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 3nixH1 THR 130 H -0.03 0.66 0.42 -0.55 8.28 8.78 3nixH1 THR 130 HA -0.03 0.20 0.90 -0.75 4.39 4.71 3nixH1 THR 130 HB -0.02 0.03 -0.16 -0.04 4.32 4.13 3nixH1 THR 130 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.93 3nixH1 ASP 131 H -0.05 0.19 0.23 -0.55 8.40 8.22 3nixH1 ASP 131 HA -0.08 0.15 0.57 -0.75 4.63 4.51 3nixH1 ASP 131 HB2 -0.05 0.12 -0.39 -0.04 2.71 2.35 3nixH1 ASP 131 HB3 -0.05 -0.11 -0.07 -0.04 2.70 2.42 3nixH1 ILE 132 H -0.08 0.33 0.14 -0.55 8.25 8.09 3nixH1 ILE 132 HA -0.14 0.19 0.78 -0.75 4.18 4.26 3nixH1 ILE 132 HB 0.12 0.05 0.01 -0.04 1.89 2.03 3nixH1 ILE 132 HG12 -0.07 0.14 -0.37 -0.04 1.49 1.15 3nixH1 ILE 132 HG13 -0.01 -0.00 -0.35 -0.04 1.21 0.81 3nixH1 ILE 132 HG23 -0.55 -0.00 -0.19 -0.04 0.93 0.14 3nixH1 ILE 132 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 3nixH1 LYS 133 H -0.16 0.60 0.19 -0.55 8.42 8.49 3nixH1 LYS 133 HA 0.08 0.18 0.96 -0.75 4.32 4.78 3nixH1 LYS 133 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 3nixH1 LYS 133 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 3nixH1 LYS 133 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3nixH1 LYS 133 HG3 0.07 0.05 0.08 -0.04 1.46 1.62 3nixH1 LYS 133 HD2 -0.00 0.20 -0.18 -0.04 1.69 1.66 3nixH1 LYS 133 HD3 -0.03 -0.06 -0.13 -0.04 1.68 1.42 3nixH1 LYS 133 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 3nixH1 LYS 133 HE3 0.02 0.04 0.05 -0.04 2.99 3.05 3nixH1 PHE 134 H 0.30 0.16 0.08 -0.55 8.34 8.33 3nixH1 PHE 134 HA 0.05 0.16 0.76 -0.75 4.62 4.84 3nixH1 PHE 134 HB2 -0.00 -0.09 0.06 -0.04 3.15 3.08 3nixH1 PHE 134 HB3 -0.02 0.25 -0.07 -0.04 3.06 3.18 3nixH1 PHE 134 HD2 -0.09 0.06 -0.15 -0.04 7.28 7.06 3nixH1 PHE 134 HE2 -0.52 0.06 -0.18 -0.04 7.38 6.71 3nixH1 PHE 134 HZ -0.44 -0.08 -0.17 -0.04 7.32 6.59 3nixH1 PHE 135 H 0.27 1.06 0.13 -0.55 8.34 9.25 3nixH1 PHE 135 HA 0.08 0.05 0.67 -0.75 4.62 4.66 3nixH1 PHE 135 HB2 0.04 0.02 -0.14 -0.04 3.15 3.03 3nixH1 PHE 135 HB3 0.05 -0.01 0.06 -0.04 3.06 3.12 3nixH1 PHE 135 HD2 0.04 0.03 -0.00 -0.04 7.28 7.30 3nixH1 PHE 135 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.33 3nixH1 PHE 135 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 3nixH1 GLY 136 H -0.20 0.11 0.04 -0.55 8.43 7.83 3nixH1 GLY 136 HA2 -0.11 0.02 0.33 -0.51 4.01 3.73 3nixH1 GLY 136 HA3 -0.13 0.01 0.64 -0.51 4.01 4.03 3nixH1 THR 137 H 0.07 0.10 0.22 -0.55 8.28 8.12 3nixH1 THR 137 HA 0.02 0.07 0.42 -0.75 4.39 4.15 3nixH1 THR 137 HB 0.16 -0.00 0.22 -0.04 4.32 4.65 3nixH1 THR 137 HG23 0.12 -0.04 0.07 -0.04 1.22 1.33 3nixH1 ASP 138 H 0.15 0.11 0.04 -0.55 8.40 8.15 3nixH1 ASP 138 HA 0.17 0.23 0.74 -0.75 4.63 5.01 3nixH1 ASP 138 HB2 0.21 0.03 0.12 -0.04 2.71 3.03 3nixH1 ASP 138 HB3 0.13 0.03 0.11 -0.04 2.70 2.94 3nixH1 SER 139 H 0.06 0.64 0.35 -0.55 8.46 8.97 3nixH1 SER 139 HA -0.04 0.18 0.92 -0.75 4.49 4.80 3nixH1 SER 139 HB2 -0.55 -0.04 -0.17 -0.04 3.95 3.15 3nixH1 SER 139 HB3 -0.17 0.10 -0.35 -0.04 3.93 3.47 3nixH1 VAL 140 H -0.12 0.63 0.27 -0.55 8.24 8.48 3nixH1 VAL 140 HA -0.05 0.27 1.02 -0.75 4.13 4.60 3nixH1 VAL 140 HB -0.06 -0.01 0.15 -0.04 2.12 2.16 3nixH1 VAL 140 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.63 3nixH1 VAL 140 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.77 3nixH1 THR 141 H -0.07 0.89 0.33 -0.55 8.28 8.88 3nixH1 THR 141 HA -0.10 0.21 1.08 -0.75 4.39 4.82 3nixH1 THR 141 HB -0.06 -0.02 0.08 -0.04 4.32 4.28 3nixH1 THR 141 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 3nixH1 THR 142 H -0.06 0.61 0.32 -0.55 8.28 8.61 3nixH1 THR 142 HA -0.04 0.26 0.94 -0.75 4.39 4.81 3nixH1 THR 142 HB -0.04 -0.08 0.08 -0.04 4.32 4.24 3nixH1 THR 142 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.96 3nixH1 ILE 143 H -0.03 0.70 0.35 -0.55 8.25 8.73 3nixH1 ILE 143 HA -0.03 0.25 0.86 -0.75 4.18 4.52 3nixH1 ILE 143 HB -0.03 -0.07 -0.27 -0.04 1.89 1.49 3nixH1 ILE 143 HG12 -0.03 0.12 -0.10 -0.04 1.49 1.45 3nixH1 ILE 143 HG13 -0.02 -0.10 -0.07 -0.04 1.21 0.98 3nixH1 ILE 143 HG23 -0.03 -0.02 -0.39 -0.04 0.93 0.44 3nixH1 ILE 143 HD13 -0.03 -0.01 -0.20 -0.04 0.88 0.60 3nixH1 GLU 144 H -0.02 0.30 0.16 -0.55 8.60 8.50 3nixH1 GLU 144 HA -0.01 0.28 0.89 -0.75 4.29 4.70 3nixH1 GLU 144 HB2 -0.02 -0.01 -0.17 -0.04 2.09 1.86 3nixH1 GLU 144 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 3nixH1 GLU 144 HG2 -0.01 0.06 -0.20 -0.04 2.34 2.15 3nixH1 GLU 144 HG3 -0.01 0.04 -0.30 -0.04 2.34 2.03 3nixH1 ASP 145 H -0.01 0.51 0.17 -0.55 8.40 8.52 3nixH1 ASP 145 HA -0.00 0.37 0.78 -0.75 4.63 5.02 3nixH1 ASP 145 HB2 -0.00 -0.07 0.22 -0.04 2.71 2.81 3nixH1 ASP 145 HB3 -0.01 0.06 0.08 -0.04 2.70 2.79 3nixH1 ILE 146 H 0.00 0.18 0.21 -0.55 8.25 8.10 3nixH1 ILE 146 HA 0.00 0.13 0.35 -0.75 4.18 3.91 3nixH1 ILE 146 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 3nixH1 ILE 146 HG12 0.01 0.05 0.14 -0.04 1.49 1.65 3nixH1 ILE 146 HG13 0.01 0.01 0.22 -0.04 1.21 1.41 3nixH1 ILE 146 HG23 0.00 0.00 0.07 -0.04 0.93 0.96 3nixH1 ILE 146 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 3nixH1 ASN 147 H -0.00 -0.02 -0.45 -0.55 8.53 7.52 3nixH1 ASN 147 HA -0.00 0.28 0.87 -0.75 4.76 5.15 3nixH1 ASN 147 HB2 -0.00 -0.04 0.05 -0.04 2.88 2.84 3nixH1 ASN 147 HB3 -0.00 0.04 0.16 -0.04 2.79 2.94 3nixH1 ASN 147 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 3nixH1 ASN 147 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 3nixH1 GLY 148 H -0.00 0.45 -0.25 -0.55 8.43 8.08 3nixH1 GLY 148 HA2 -0.01 0.07 0.23 -0.51 4.01 3.79 3nixH1 GLY 148 HA3 -0.01 0.12 0.38 -0.51 4.01 3.99 3nixH1 ASN 149 H -0.01 -0.05 -0.43 -0.55 8.53 7.50 3nixH1 ASN 149 HA -0.01 0.12 0.61 -0.75 4.76 4.73 3nixH1 ASN 149 HB2 -0.01 -0.13 0.05 -0.04 2.88 2.76 3nixH1 ASN 149 HB3 -0.01 0.09 -0.07 -0.04 2.79 2.75 3nixH1 ASN 149 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 3nixH1 ASN 149 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 3nixH1 LYS 150 H -0.01 0.16 0.24 -0.55 8.42 8.25 3nixH1 LYS 150 HA -0.02 0.44 1.09 -0.75 4.32 5.08 3nixH1 LYS 150 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.89 3nixH1 LYS 150 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.68 3nixH1 LYS 150 HG2 -0.02 0.08 -0.18 -0.04 1.46 1.29 3nixH1 LYS 150 HG3 -0.02 0.04 -0.09 -0.04 1.46 1.35 3nixH1 LYS 150 HD2 -0.03 -0.03 -0.14 -0.04 1.69 1.46 3nixH1 LYS 150 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.54 3nixH1 LYS 150 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3nixH1 LYS 150 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 3nixH1 ARG 151 H -0.02 0.51 0.32 -0.55 8.46 8.71 3nixH1 ARG 151 HA -0.02 0.10 0.51 -0.75 4.34 4.17 3nixH1 ARG 151 HB2 -0.02 0.03 0.11 -0.04 1.90 1.98 3nixH1 ARG 151 HB3 -0.01 0.04 -0.06 -0.04 1.80 1.73 3nixH1 ARG 151 HG2 -0.02 -0.02 -0.12 -0.04 1.67 1.47 3nixH1 ARG 151 HG3 -0.02 0.03 -0.19 -0.04 1.67 1.45 3nixH1 ARG 151 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.15 3nixH1 ARG 151 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3nixH1 GLU 152 H -0.02 0.12 0.14 -0.55 8.60 8.29 3nixH1 GLU 152 HA -0.03 0.26 0.79 -0.75 4.29 4.56 3nixH1 GLU 152 HB2 -0.02 0.00 -0.00 -0.04 2.09 2.02 3nixH1 GLU 152 HB3 -0.03 0.01 -0.07 -0.04 1.99 1.86 3nixH1 GLU 152 HG2 -0.03 0.02 -0.18 -0.04 2.34 2.10 3nixH1 GLU 152 HG3 -0.03 -0.06 -0.05 -0.04 2.34 2.16 3nixH1 ILE 153 H -0.04 0.61 0.33 -0.55 8.25 8.61 3nixH1 ILE 153 HA -0.02 0.23 0.77 -0.75 4.18 4.41 3nixH1 ILE 153 HB -0.03 -0.08 0.10 -0.04 1.89 1.84 3nixH1 ILE 153 HG12 -0.02 0.10 -0.08 -0.04 1.49 1.46 3nixH1 ILE 153 HG13 -0.03 -0.01 -0.46 -0.04 1.21 0.67 3nixH1 ILE 153 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 3nixH1 ILE 153 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.63 3nixH1 GLU 154 H -0.00 0.33 0.18 -0.55 8.60 8.57 3nixH1 GLU 154 HA -0.01 0.25 1.09 -0.75 4.29 4.85 3nixH1 GLU 154 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 3nixH1 GLU 154 HB3 0.00 0.04 0.17 -0.04 1.99 2.17 3nixH1 GLU 154 HG2 0.03 0.03 -0.27 -0.04 2.34 2.09 3nixH1 GLU 154 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 3nixH1 ALA 155 H 0.01 0.82 0.47 -0.55 8.40 9.16 3nixH1 ALA 155 HA 0.06 0.65 0.98 -0.75 4.34 5.27 3nixH1 ALA 155 HB3 0.05 -0.03 -0.18 -0.04 1.41 1.21 3nixH1 ARG 156 H 0.12 0.50 0.39 -0.55 8.46 8.92 3nixH1 ARG 156 HA 0.19 0.01 0.79 -0.75 4.34 4.57 3nixH1 ARG 156 HB2 0.16 0.15 0.23 -0.04 1.90 2.40 3nixH1 ARG 156 HB3 0.21 -0.05 0.15 -0.04 1.80 2.06 3nixH1 ARG 156 HG2 0.10 -0.05 0.07 -0.04 1.67 1.75 3nixH1 ARG 156 HG3 0.10 0.05 0.13 -0.04 1.67 1.90 3nixH1 ARG 156 HD2 0.07 -0.02 0.04 -0.04 3.22 3.26 3nixH1 ARG 156 HD3 0.07 -0.02 0.08 -0.04 3.22 3.31 3nixH1 PHE 157 H 0.19 0.15 0.09 -0.55 8.34 8.22 3nixH1 PHE 157 HA 0.06 0.26 0.65 -0.75 4.62 4.84 3nixH1 PHE 157 HB2 0.20 0.12 -0.43 -0.04 3.15 3.00 3nixH1 PHE 157 HB3 0.07 -0.09 -0.11 -0.04 3.06 2.90 3nixH1 PHE 157 HD2 -0.40 -0.01 -0.22 -0.04 7.28 6.60 3nixH1 PHE 157 HE2 -0.46 -0.06 -0.14 -0.04 7.38 6.69 3nixH1 PHE 157 HZ -0.82 0.04 -0.38 -0.04 7.32 6.13 3nixH1 ILE 158 H -0.75 0.83 0.34 -0.55 8.25 8.11 3nixH1 ILE 158 HA 0.03 0.20 1.15 -0.75 4.18 4.80 3nixH1 ILE 158 HB -0.03 0.06 0.16 -0.04 1.89 2.04 3nixH1 ILE 158 HG12 -0.05 -0.01 -0.21 -0.04 1.49 1.18 3nixH1 ILE 158 HG13 -0.06 0.12 -0.15 -0.04 1.21 1.09 3nixH1 ILE 158 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.63 3nixH1 ILE 158 HD13 -0.20 -0.02 -0.16 -0.04 0.88 0.47 3nixH1 ILE 159 H 0.10 0.58 0.20 -0.55 8.25 8.58 3nixH1 ILE 159 HA 0.13 0.22 0.94 -0.75 4.18 4.72 3nixH1 ILE 159 HB 0.12 -0.04 0.06 -0.04 1.89 1.98 3nixH1 ILE 159 HG12 0.28 0.05 -0.17 -0.04 1.49 1.62 3nixH1 ILE 159 HG13 0.38 -0.04 -0.40 -0.04 1.21 1.10 3nixH1 ILE 159 HG23 0.12 -0.01 -0.27 -0.04 0.93 0.72 3nixH1 ILE 159 HD13 0.12 0.01 -0.21 -0.04 0.88 0.76 3nixH1 ASP 160 H 0.07 0.57 0.17 -0.55 8.40 8.66 3nixH1 ASP 160 HA 0.03 0.04 0.83 -0.75 4.63 4.78 3nixH1 ASP 160 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 3nixH1 ASP 160 HB3 0.05 0.11 0.26 -0.04 2.70 3.08 3nixH1 ALA 161 H 0.04 0.54 0.23 -0.55 8.40 8.67 3nixH1 ALA 161 HA 0.06 0.11 0.73 -0.75 4.34 4.49 3nixH1 ALA 161 HB3 0.07 -0.01 -0.10 -0.04 1.41 1.33 3nixH1 SER 162 H 0.04 0.10 -0.18 -0.55 8.46 7.86 3nixH1 SER 162 HA 0.04 0.11 0.46 -0.75 4.49 4.35 3nixH1 SER 162 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 3nixH1 SER 162 HB3 0.02 0.10 0.07 -0.04 3.93 4.09 3nixH1 GLY 163 H 0.01 0.08 -0.58 -0.55 8.43 7.39 3nixH1 GLY 163 HA2 -0.10 -0.18 0.22 -0.51 4.01 3.44 3nixH1 GLY 163 HA3 -0.09 0.02 0.30 -0.51 4.01 3.73 3nixH1 TYR 164 H -0.01 0.08 0.16 -0.55 8.29 7.96 3nixH1 TYR 164 HA -0.01 0.14 0.14 -0.75 4.56 4.08 3nixH1 TYR 164 HB2 -0.01 -0.03 0.09 -0.04 3.06 3.07 3nixH1 TYR 164 HB3 0.00 0.09 0.05 -0.04 2.98 3.09 3nixH1 TYR 164 HD2 -0.05 0.06 0.03 -0.04 7.15 7.14 3nixH1 TYR 164 HE2 -0.23 0.05 -0.03 -0.04 6.85 6.60 3nixH1 GLY 165 H 0.09 0.50 -0.39 -0.55 8.43 8.08 3nixH1 GLY 165 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 3nixH1 GLY 165 HA3 0.06 -0.07 0.25 -0.51 4.01 3.73 3nixH1 ARG 166 H 0.04 0.47 -0.36 -0.55 8.46 8.05 3nixH1 ARG 166 HA 0.03 -0.07 0.21 -0.75 4.34 3.75 3nixH1 ARG 166 HB2 0.05 0.11 -0.05 -0.04 1.90 1.96 3nixH1 ARG 166 HB3 0.04 -0.04 0.02 -0.04 1.80 1.78 3nixH1 ARG 166 HG2 0.06 0.01 -0.42 -0.04 1.67 1.28 3nixH1 ARG 166 HG3 0.07 0.05 -0.23 -0.04 1.67 1.52 3nixH1 ARG 166 HD2 0.03 0.08 0.06 -0.04 3.22 3.35 3nixH1 ARG 166 HD3 0.06 -0.03 -0.12 -0.04 3.22 3.10 3nixH1 VAL 167 H 0.02 -0.09 -0.24 -0.55 8.24 7.38 3nixH1 VAL 167 HA 0.01 0.20 0.17 -0.75 4.13 3.76 3nixH1 VAL 167 HB 0.01 -0.17 0.09 -0.04 2.12 2.01 3nixH1 VAL 167 HG13 0.00 0.03 -0.23 -0.04 0.97 0.74 3nixH1 VAL 167 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.87 3nixH1 ILE 168 H 0.00 -0.06 -0.08 -0.55 8.25 7.56 3nixH1 ILE 168 HA 0.12 0.16 0.43 -0.75 4.18 4.14 3nixH1 ILE 168 HB -0.14 -0.06 0.03 -0.04 1.89 1.69 3nixH1 ILE 168 HG12 0.02 0.08 -0.08 -0.04 1.49 1.47 3nixH1 ILE 168 HG13 -0.04 -0.14 -0.07 -0.04 1.21 0.92 3nixH1 ILE 168 HG23 -0.65 0.02 -0.23 -0.04 0.93 0.04 3nixH1 ILE 168 HD13 -0.31 0.00 -0.11 -0.04 0.88 0.42 3nixH1 PRO 169 HA 0.04 -0.01 0.38 -0.51 4.44 4.34 3nixH1 PRO 169 HB2 0.04 0.09 -0.13 -0.04 2.28 2.23 3nixH1 PRO 169 HB3 0.04 0.02 -0.13 -0.04 2.02 1.91 3nixH1 PRO 169 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.01 3nixH1 PRO 169 HG3 0.05 0.16 0.02 -0.04 2.03 2.22 3nixH1 PRO 169 HD2 0.02 -0.10 -0.51 -0.04 3.68 3.05 3nixH1 PRO 169 HD3 0.00 -0.01 0.01 -0.04 3.65 3.61 3nixH1 ARG 170 H 0.03 0.63 -0.31 -0.55 8.46 8.25 3nixH1 ARG 170 HA 0.02 -0.03 0.29 -0.75 4.34 3.86 3nixH1 ARG 170 HB2 0.01 0.24 0.13 -0.04 1.90 2.23 3nixH1 ARG 170 HB3 0.00 -0.09 0.11 -0.04 1.80 1.78 3nixH1 ARG 170 HG2 0.03 -0.09 -0.01 -0.04 1.67 1.55 3nixH1 ARG 170 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 3nixH1 ARG 170 HD2 0.03 0.28 -0.00 -0.04 3.22 3.49 3nixH1 ARG 170 HD3 0.02 -0.10 0.00 -0.04 3.22 3.11 3nixH1 PHE 172 HA -0.03 -0.08 0.27 -0.75 4.62 4.03 3nixH1 PHE 172 HB2 -0.11 0.07 0.02 -0.04 3.15 3.08 3nixH1 PHE 172 HB3 -0.07 -0.06 0.12 -0.04 3.06 3.01 3nixH1 PHE 172 HD2 -0.06 0.06 0.08 -0.04 7.28 7.32 3nixH1 PHE 172 HE2 0.08 -0.07 0.01 -0.04 7.38 7.37 3nixH1 PHE 172 HZ 0.18 0.07 -0.03 -0.04 7.32 7.50 3nixH1 GLY 173 H 0.02 0.30 -1.30 -0.55 8.43 6.91 3nixH1 GLY 173 HA2 0.02 0.00 0.31 -0.51 4.01 3.84 3nixH1 GLY 173 HA3 0.03 -0.06 0.37 -0.51 4.01 3.84 3nixH1 LEU 174 H 0.05 0.60 0.07 -0.55 8.37 8.54 3nixH1 LEU 174 HA 0.03 0.19 0.74 -0.75 4.35 4.56 3nixH1 LEU 174 HB2 0.04 -0.04 0.06 -0.04 1.64 1.66 3nixH1 LEU 174 HB3 0.04 -0.22 0.19 -0.04 1.64 1.60 3nixH1 LEU 174 HG 0.05 0.16 -0.20 -0.04 1.64 1.61 3nixH1 LEU 174 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.69 3nixH1 LEU 174 HD23 0.02 0.02 -0.20 -0.04 0.89 0.69 3nixH1 ASP 175 H 0.03 0.12 -0.35 -0.55 8.40 7.66 3nixH1 ASP 175 HA 0.05 0.13 0.47 -0.75 4.63 4.52 3nixH1 ASP 175 HB2 0.03 -0.02 0.02 -0.04 2.71 2.70 3nixH1 ASP 175 HB3 0.04 -0.00 -0.13 -0.04 2.70 2.57 3nixH1 LYS 176 H 0.05 0.90 0.33 -0.55 8.42 9.14 3nixH1 LYS 176 HA 0.03 0.18 0.79 -0.75 4.32 4.56 3nixH1 LYS 176 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 3nixH1 LYS 176 HB3 0.03 -0.04 -0.36 -0.04 1.79 1.38 3nixH1 LYS 176 HG2 0.04 -0.20 -0.38 -0.04 1.46 0.87 3nixH1 LYS 176 HG3 0.02 0.27 -0.45 -0.04 1.46 1.27 3nixH1 LYS 176 HD2 0.03 0.10 -0.22 -0.04 1.69 1.55 3nixH1 LYS 176 HD3 0.02 -0.09 -0.14 -0.04 1.68 1.43 3nixH1 LYS 176 HE2 0.01 0.05 -0.08 -0.04 2.99 2.92 3nixH1 LYS 176 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.89 3nixH1 PRO 177 HA 0.04 0.03 0.47 -0.51 4.44 4.48 3nixH1 PRO 177 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 3nixH1 PRO 177 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 3nixH1 PRO 177 HG2 0.02 0.01 0.05 -0.04 2.03 2.06 3nixH1 PRO 177 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 3nixH1 PRO 177 HD2 0.02 0.08 0.14 -0.04 3.68 3.88 3nixH1 PRO 177 HD3 0.02 0.20 0.17 -0.04 3.65 4.01 3nixH1 SER 178 H 0.06 0.19 0.12 -0.55 8.46 8.28 3nixH1 SER 178 HA 0.02 0.11 0.59 -0.75 4.49 4.45 3nixH1 SER 178 HB2 0.13 0.04 -0.18 -0.04 3.95 3.90 3nixH1 SER 178 HB3 0.12 0.18 -0.11 -0.04 3.93 4.08 3nixH1 GLY 179 H -0.13 0.11 0.08 -0.55 8.43 7.94 3nixH1 GLY 179 HA2 -0.05 0.17 0.61 -0.51 4.01 4.24 3nixH1 GLY 179 HA3 -0.14 -0.00 0.27 -0.51 4.01 3.62 3nixH1 PHE 180 H -0.04 -0.02 -0.17 -0.55 8.34 7.55 3nixH1 PHE 180 HA 0.01 0.04 0.58 -0.75 4.62 4.50 3nixH1 PHE 180 HB2 0.03 -0.04 0.05 -0.04 3.15 3.15 3nixH1 PHE 180 HB3 0.01 0.12 -0.05 -0.04 3.06 3.09 3nixH1 PHE 180 HD2 0.05 0.05 0.01 -0.04 7.28 7.35 3nixH1 PHE 180 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 3nixH1 PHE 180 HZ 0.12 0.04 0.02 -0.04 7.32 7.46 3nixH1 GLU 181 H 0.14 0.07 0.14 -0.55 8.60 8.40 3nixH1 GLU 181 HA 0.04 0.07 0.39 -0.75 4.29 4.04 3nixH1 GLU 181 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 3nixH1 GLU 181 HB3 0.04 0.03 0.13 -0.04 1.99 2.15 3nixH1 GLU 181 HG2 0.02 -0.06 0.07 -0.04 2.34 2.33 3nixH1 GLU 181 HG3 -0.01 0.11 -0.19 -0.04 2.34 2.21 3nixH1 SER 182 H 0.01 0.07 0.17 -0.55 8.46 8.16 3nixH1 SER 182 HA -0.08 0.03 0.41 -0.75 4.49 4.10 3nixH1 SER 182 HB2 -0.02 0.07 0.16 -0.04 3.95 4.12 3nixH1 SER 182 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.01 3nixH1 ARG 183 H -0.26 0.02 0.33 -0.55 8.46 8.00 3nixH1 ARG 183 HA 0.03 0.26 0.82 -0.75 4.34 4.69 3nixH1 ARG 183 HB2 -0.09 -0.06 0.09 -0.04 1.90 1.80 3nixH1 ARG 183 HB3 0.23 0.01 0.11 -0.04 1.80 2.10 3nixH1 ARG 183 HG2 0.12 -0.02 -0.03 -0.04 1.67 1.69 3nixH1 ARG 183 HG3 -0.05 0.17 -0.25 -0.04 1.67 1.50 3nixH1 ARG 183 HD2 0.13 -0.05 -0.03 -0.04 3.22 3.23 3nixH1 ARG 183 HD3 0.28 -0.05 -0.03 -0.04 3.22 3.38 3nixH1 ARG 184 H 0.09 0.56 0.35 -0.55 8.46 8.90 3nixH1 ARG 184 HA -0.07 0.15 1.13 -0.75 4.34 4.80 3nixH1 ARG 184 HB2 -0.19 -0.08 0.01 -0.04 1.90 1.60 3nixH1 ARG 184 HB3 -0.96 0.04 0.01 -0.04 1.80 0.85 3nixH1 ARG 184 HG2 -0.41 0.05 0.03 -0.04 1.67 1.30 3nixH1 ARG 184 HG3 -0.20 -0.05 0.00 -0.04 1.67 1.38 3nixH1 ARG 184 HD2 -1.12 -0.00 -0.07 -0.04 3.22 1.98 3nixH1 ARG 184 HD3 -0.34 0.03 -0.08 -0.04 3.22 2.79 3nixH1 THR 185 H -0.04 0.53 0.39 -0.55 8.28 8.61 3nixH1 THR 185 HA 0.15 0.42 1.04 -0.75 4.39 5.25 3nixH1 THR 185 HB 0.29 -0.08 -0.01 -0.04 4.32 4.48 3nixH1 THR 185 HG23 0.35 0.10 0.09 -0.04 1.22 1.72 3nixH1 LEU 186 H 0.24 0.52 0.36 -0.55 8.37 8.95 3nixH1 LEU 186 HA -0.02 0.35 0.96 -0.75 4.35 4.88 3nixH1 LEU 186 HB2 0.37 -0.05 0.04 -0.04 1.64 1.96 3nixH1 LEU 186 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 3nixH1 LEU 186 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 3nixH1 LEU 186 HD13 -0.09 0.02 -0.08 -0.04 0.93 0.75 3nixH1 LEU 186 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.58 3nixH1 PHE 187 H -0.40 0.40 0.36 -0.55 8.34 8.14 3nixH1 PHE 187 HA -0.29 0.34 1.03 -0.75 4.62 4.95 3nixH1 PHE 187 HB2 -0.01 0.02 0.09 -0.04 3.15 3.21 3nixH1 PHE 187 HB3 -0.37 -0.05 -0.15 -0.04 3.06 2.44 3nixH1 PHE 187 HD2 0.31 -0.00 -0.29 -0.04 7.28 7.26 3nixH1 PHE 187 HE2 0.31 -0.03 -0.19 -0.04 7.38 7.43 3nixH1 PHE 187 HZ 0.26 -0.02 -0.14 -0.04 7.32 7.38 3nixH1 THR 188 H -0.06 0.61 0.45 -0.55 8.28 8.73 3nixH1 THR 188 HA -0.60 0.03 0.43 -0.75 4.39 3.50 3nixH1 THR 188 HB -0.56 0.10 -0.05 -0.04 4.32 3.76 3nixH1 THR 188 HG23 -1.21 0.01 -0.23 -0.04 1.22 -0.24 3nixH1 HIS 189 H -1.19 0.12 0.19 -0.55 8.41 6.98 3nixH1 HIS 189 HA -0.10 0.27 0.96 -0.75 4.63 5.01 3nixH1 HIS 189 HB2 0.06 -0.05 0.11 -0.04 3.26 3.34 3nixH1 HIS 189 HB3 0.16 0.02 -0.08 -0.04 3.20 3.27 3nixH1 HIS 189 HD2 0.42 0.07 -0.52 -0.04 6.97 6.90 3nixH1 HIS 189 HE1 0.50 -0.08 -0.02 -0.04 7.75 8.10 3nixH1 ILE 190 H -0.12 0.64 0.31 -0.55 8.25 8.54 3nixH1 ILE 190 HA 0.00 0.31 1.17 -0.75 4.18 4.91 3nixH1 ILE 190 HB -0.31 0.01 0.11 -0.04 1.89 1.66 3nixH1 ILE 190 HG12 -0.41 0.11 -0.17 -0.04 1.49 0.98 3nixH1 ILE 190 HG13 -0.64 -0.19 -0.42 -0.04 1.21 -0.08 3nixH1 ILE 190 HG23 0.23 0.03 -0.30 -0.04 0.93 0.84 3nixH1 ILE 190 HD13 -0.79 0.02 -0.09 -0.04 0.88 -0.02 3nixH1 LYS 191 H 0.12 0.50 0.21 -0.55 8.42 8.69 3nixH1 LYS 191 HA 0.10 0.05 0.57 -0.75 4.32 4.30 3nixH1 LYS 191 HB2 0.09 -0.03 0.10 -0.04 1.87 1.99 3nixH1 LYS 191 HB3 0.09 -0.07 0.26 -0.04 1.79 2.03 3nixH1 LYS 191 HG2 0.07 0.01 -0.14 -0.04 1.46 1.37 3nixH1 LYS 191 HG3 0.09 0.06 -0.04 -0.04 1.46 1.52 3nixH1 LYS 191 HD2 0.06 -0.03 0.03 -0.04 1.69 1.71 3nixH1 LYS 191 HD3 0.06 0.03 -0.01 -0.04 1.68 1.71 3nixH1 LYS 191 HE2 0.07 0.02 -0.03 -0.04 2.99 3.02 3nixH1 LYS 191 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 3nixH1 ASP 192 H 0.11 0.48 0.43 -0.55 8.40 8.86 3nixH1 ASP 192 HA 0.17 0.07 0.18 -0.75 4.63 4.29 3nixH1 ASP 192 HB2 0.12 -0.01 0.07 -0.04 2.71 2.85 3nixH1 ASP 192 HB3 0.08 0.04 0.19 -0.04 2.70 2.96 3nixH1 VAL 193 H 0.08 0.57 0.28 -0.55 8.24 8.62 3nixH1 VAL 193 HA 0.04 0.03 0.39 -0.75 4.13 3.84 3nixH1 VAL 193 HB 0.04 0.04 0.14 -0.04 2.12 2.30 3nixH1 VAL 193 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 3nixH1 VAL 193 HG23 0.05 0.03 0.07 -0.04 0.95 1.06 3nixH1 LYS 194 H 0.00 0.15 -0.18 -0.55 8.42 7.84 3nixH1 LYS 194 HA -0.02 0.16 0.64 -0.75 4.32 4.34 3nixH1 ARG 195 H -0.00 0.40 -0.57 -0.55 8.46 7.74 3nixH1 ARG 195 HA -0.06 0.01 0.43 -0.75 4.34 3.97 3nixH1 ARG 195 HB2 0.02 -0.05 0.10 -0.04 1.90 1.94 3nixH1 ARG 195 HB3 0.01 0.00 0.10 -0.04 1.80 1.88 3nixH1 ARG 195 HG2 0.00 0.31 -0.21 -0.04 1.67 1.73 3nixH1 ARG 195 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 3nixH1 ARG 195 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 3nixH1 ARG 195 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23 3nixH1 PRO 196 HA -0.03 -0.01 0.36 -0.51 4.44 4.25 3nixH1 PRO 196 HB2 -0.02 0.06 -0.16 -0.04 2.28 2.13 3nixH1 PRO 196 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 3nixH1 PRO 196 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 3nixH1 PRO 196 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 3nixH1 PRO 196 HD2 -0.04 0.06 0.16 -0.04 3.68 3.81 3nixH1 PRO 196 HD3 -0.11 0.18 0.24 -0.04 3.65 3.93 3nixH1 VAL 197 H -0.01 0.04 0.07 -0.55 8.24 7.79 3nixH1 VAL 197 HA 0.01 0.17 0.18 -0.75 4.13 3.73 3nixH1 VAL 197 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 3nixH1 VAL 197 HG13 0.01 -0.00 0.05 -0.04 0.97 0.99 3nixH1 VAL 197 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3nixH1 GLY 203 HA2 0.01 -0.00 0.28 -0.51 4.01 3.79 3nixH1 GLY 203 HA3 0.01 -0.00 0.25 -0.51 4.01 3.76 3nixH1 ASN 204 H -0.02 0.18 0.10 -0.55 8.53 8.24 3nixH1 ASN 204 HA -0.15 0.50 1.01 -0.75 4.76 5.38 3nixH1 ASN 204 HB2 -0.42 -0.15 0.14 -0.04 2.88 2.41 3nixH1 ASN 204 HB3 -0.20 0.04 -0.06 -0.04 2.79 2.53 3nixH1 ASN 204 HD21 0.14 -0.00 -0.06 -0.04 7.03 7.07 3nixH1 ASN 204 HD22 0.34 -0.02 -0.04 -0.04 7.74 7.99 3nixH1 ARG 205 H -0.02 0.31 0.01 -0.55 8.46 8.21 3nixH1 ARG 205 HA -0.04 0.18 0.88 -0.75 4.34 4.60 3nixH1 ARG 205 HB2 -0.02 0.01 -0.12 -0.04 1.90 1.73 3nixH1 ARG 205 HB3 -0.06 0.03 -0.14 -0.04 1.80 1.59 3nixH1 ARG 205 HG2 -0.01 -0.10 -0.45 -0.04 1.67 1.06 3nixH1 ARG 205 HG3 -0.01 0.01 -0.19 -0.04 1.67 1.43 3nixH1 ARG 205 HD2 -0.09 -0.05 -0.47 -0.04 3.22 2.57 3nixH1 ARG 205 HD3 -0.08 0.04 -0.17 -0.04 3.22 2.97 3nixH1 ILE 206 H -0.03 0.41 0.34 -0.55 8.25 8.43 3nixH1 ILE 206 HA 0.00 0.30 0.96 -0.75 4.18 4.69 3nixH1 ILE 206 HB -0.01 -0.03 0.16 -0.04 1.89 1.97 3nixH1 ILE 206 HG12 -0.03 -0.01 -0.41 -0.04 1.49 1.00 3nixH1 ILE 206 HG13 0.05 0.06 -0.06 -0.04 1.21 1.21 3nixH1 ILE 206 HG23 -0.02 -0.00 0.12 -0.04 0.93 0.99 3nixH1 ILE 206 HD13 -0.05 -0.04 -0.05 -0.04 0.88 0.69 3nixH1 THR 207 H 0.04 0.56 0.25 -0.55 8.28 8.59 3nixH1 THR 207 HA -0.10 0.28 1.20 -0.75 4.39 5.01 3nixH1 THR 207 HB 0.09 -0.04 0.08 -0.04 4.32 4.41 3nixH1 THR 207 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.01 3nixH1 ALA 208 H -0.21 0.79 0.40 -0.55 8.40 8.82 3nixH1 ALA 208 HA 0.27 0.25 1.11 -0.75 4.34 5.22 3nixH1 ALA 208 HB3 -0.13 -0.03 0.06 -0.04 1.41 1.27 3nixH1 VAL 209 H 0.29 0.73 0.34 -0.55 8.24 9.06 3nixH1 VAL 209 HA 0.15 0.18 1.01 -0.75 4.13 4.72 3nixH1 VAL 209 HB 0.08 -0.03 0.12 -0.04 2.12 2.24 3nixH1 VAL 209 HG13 0.08 -0.01 -0.26 -0.04 0.97 0.74 3nixH1 VAL 209 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 3nixH1 VAL 210 H 0.19 0.83 0.38 -0.55 8.24 9.09 3nixH1 VAL 210 HA 0.31 0.02 0.74 -0.75 4.13 4.45 3nixH1 VAL 210 HB -0.09 -0.02 0.30 -0.04 2.12 2.27 3nixH1 VAL 210 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 3nixH1 VAL 210 HG23 -0.26 0.01 0.01 -0.04 0.95 0.66 3nixH1 HIS 211 H 0.27 0.52 0.54 -0.55 8.41 9.19 3nixH1 HIS 211 HA 0.03 0.07 0.71 -0.75 4.63 4.69 3nixH1 HIS 211 HB2 -0.05 -0.03 -0.08 -0.04 3.26 3.06 3nixH1 HIS 211 HB3 -0.01 0.01 -0.05 -0.04 3.20 3.10 3nixH1 HIS 211 HD2 -0.28 -0.07 -0.18 -0.04 6.97 6.39 3nixH1 HIS 211 HE1 0.23 0.22 -0.37 -0.04 7.75 7.79 3nixH1 LYS 212 H 0.11 0.60 0.41 -0.55 8.42 8.99 3nixH1 LYS 212 HA -0.08 0.21 0.60 -0.75 4.32 4.30 3nixH1 LYS 212 HB2 -0.08 -0.20 0.05 -0.04 1.87 1.60 3nixH1 LYS 212 HB3 -0.08 0.03 0.18 -0.04 1.79 1.88 3nixH1 LYS 212 HG2 -0.19 -0.09 -0.45 -0.04 1.46 0.69 3nixH1 LYS 212 HG3 -0.55 -0.02 -0.07 -0.04 1.46 0.78 3nixH1 LYS 212 HD2 -0.20 0.10 0.22 -0.04 1.69 1.77 3nixH1 LYS 212 HD3 -0.49 0.08 -0.09 -0.04 1.68 1.14 3nixH1 LYS 212 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 3nixH1 LYS 212 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.87 3nixH1 PRO 213 HA 0.02 0.10 0.39 -0.51 4.44 4.44 3nixH1 PRO 213 HB2 0.03 0.04 0.02 -0.04 2.28 2.32 3nixH1 PRO 213 HB3 0.00 0.06 0.11 -0.04 2.02 2.14 3nixH1 PRO 213 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 3nixH1 PRO 213 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3nixH1 PRO 213 HD2 -0.02 0.10 0.26 -0.04 3.68 3.98 3nixH1 PRO 213 HD3 -0.01 0.18 0.12 -0.04 3.65 3.89 3nixH1 LYS 214 H 0.09 0.01 -0.31 -0.55 8.42 7.66 3nixH1 LYS 214 HA 0.31 0.30 0.93 -0.75 4.32 5.11 3nixH1 LYS 214 HB2 0.15 -0.09 0.12 -0.04 1.87 2.01 3nixH1 LYS 214 HB3 0.22 -0.02 0.23 -0.04 1.79 2.19 3nixH1 LYS 214 HG2 0.12 0.26 -0.28 -0.04 1.46 1.52 3nixH1 LYS 214 HG3 0.08 -0.08 -0.12 -0.04 1.46 1.30 3nixH1 LYS 214 HD2 0.11 -0.00 0.06 -0.04 1.69 1.82 3nixH1 LYS 214 HD3 0.08 0.07 0.02 -0.04 1.68 1.81 3nixH1 LYS 214 HE2 0.07 -0.00 0.02 -0.04 2.99 3.04 3nixH1 LYS 214 HE3 0.10 -0.09 0.05 -0.04 2.99 3.01 3nixH1 VAL 215 H 0.20 0.45 -0.09 -0.55 8.24 8.25 3nixH1 VAL 215 HA 0.31 0.34 1.18 -0.75 4.13 5.21 3nixH1 VAL 215 HB -0.04 -0.10 0.10 -0.04 2.12 2.04 3nixH1 VAL 215 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 3nixH1 VAL 215 HG23 -0.07 -0.05 -0.16 -0.04 0.95 0.62 3nixH1 TRP 216 H 0.11 0.71 0.45 -0.55 7.97 8.69 3nixH1 TRP 216 HA 0.14 0.18 1.08 -0.75 4.62 5.27 3nixH1 TRP 216 HB2 0.37 0.00 0.09 -0.04 3.23 3.66 3nixH1 TRP 216 HB3 0.51 0.02 -0.06 -0.04 3.23 3.66 3nixH1 TRP 216 HD1 0.54 0.02 -0.18 -0.04 7.22 7.56 3nixH1 TRP 216 HE1 0.46 -0.03 -0.12 -0.04 10.20 10.46 3nixH1 TRP 216 HE3 0.12 0.08 -0.22 -0.04 7.59 7.54 3nixH1 TRP 216 HZ2 -0.02 -0.18 -0.14 -0.04 7.44 7.07 3nixH1 TRP 216 HZ3 0.09 0.02 -0.15 -0.04 7.13 7.05 3nixH1 TRP 216 HH2 -0.09 0.02 -0.51 -0.04 7.19 6.57 3nixH1 ILE 217 H 0.43 0.35 0.35 -0.55 8.25 8.83 3nixH1 ILE 217 HA -0.62 0.41 1.23 -0.75 4.18 4.45 3nixH1 ILE 217 HB -0.16 -0.07 0.14 -0.04 1.89 1.76 3nixH1 ILE 217 HG12 -2.77 0.05 -0.14 -0.04 1.49 -1.41 3nixH1 ILE 217 HG13 -0.76 -0.11 -0.45 -0.04 1.21 -0.15 3nixH1 ILE 217 HG23 -0.37 -0.01 -0.27 -0.04 0.93 0.24 3nixH1 ILE 217 HD13 -0.45 0.01 -0.13 -0.04 0.88 0.27 3nixH1 TRP 218 H -0.46 0.59 0.46 -0.55 7.97 8.01 3nixH1 TRP 218 HA 0.12 0.35 1.22 -0.75 4.62 5.56 3nixH1 TRP 218 HB2 0.10 0.02 0.08 -0.04 3.23 3.39 3nixH1 TRP 218 HB3 0.07 -0.04 0.03 -0.04 3.23 3.25 3nixH1 TRP 218 HD1 -0.07 0.12 -0.47 -0.04 7.22 6.76 3nixH1 TRP 218 HE1 -0.06 -0.08 -0.44 -0.04 10.20 9.59 3nixH1 TRP 218 HE3 -0.45 0.03 -0.10 -0.04 7.59 7.03 3nixH1 TRP 218 HZ2 -0.20 -0.03 -0.15 -0.04 7.44 7.02 3nixH1 TRP 218 HZ3 -0.20 0.02 -0.12 -0.04 7.13 6.79 3nixH1 TRP 218 HH2 -0.54 0.00 -0.12 -0.04 7.19 6.49 3nixH1 VAL 219 H 0.28 0.43 0.26 -0.55 8.24 8.66 3nixH1 VAL 219 HA 0.12 0.23 0.91 -0.75 4.13 4.64 3nixH1 VAL 219 HB 0.13 -0.09 0.24 -0.04 2.12 2.37 3nixH1 VAL 219 HG13 0.21 0.01 -0.09 -0.04 0.97 1.06 3nixH1 VAL 219 HG23 0.15 0.03 -0.26 -0.04 0.95 0.83 3nixH1 ILE 220 H 0.13 0.72 0.22 -0.55 8.25 8.77 3nixH1 ILE 220 HA -0.02 0.25 0.93 -0.75 4.18 4.59 3nixH1 ILE 220 HB -0.16 -0.11 0.20 -0.04 1.89 1.77 3nixH1 ILE 220 HG12 -0.09 0.06 -0.05 -0.04 1.49 1.38 3nixH1 ILE 220 HG13 0.15 -0.06 -0.28 -0.04 1.21 0.98 3nixH1 ILE 220 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 3nixH1 ILE 220 HD13 -0.53 -0.05 -0.04 -0.04 0.88 0.22 3nixH1 PRO 221 HA -0.16 0.07 0.88 -0.51 4.44 4.71 3nixH1 PRO 221 HB2 0.02 0.10 0.07 -0.04 2.28 2.42 3nixH1 PRO 221 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3nixH1 PRO 221 HG2 0.01 0.13 0.14 -0.04 2.03 2.26 3nixH1 PRO 221 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3nixH1 PRO 221 HD2 -0.01 0.08 0.31 -0.04 3.68 4.03 3nixH1 PRO 221 HD3 0.01 0.21 0.06 -0.04 3.65 3.88 3nixH1 PHE 222 H -0.18 0.57 0.44 -0.55 8.34 8.62 3nixH1 PHE 222 HA 0.07 0.16 0.74 -0.75 4.62 4.84 3nixH1 PHE 222 HB2 0.05 -0.03 0.09 -0.04 3.15 3.23 3nixH1 PHE 222 HB3 0.09 -0.11 0.16 -0.04 3.06 3.17 3nixH1 PHE 222 HD2 -0.02 0.06 -0.26 -0.04 7.28 7.01 3nixH1 PHE 222 HE2 -0.59 -0.00 -0.20 -0.04 7.38 6.55 3nixH1 PHE 222 HZ -0.07 -0.07 -0.07 -0.04 7.32 7.06 3nixH1 SER 223 H 0.29 0.09 0.29 -0.55 8.46 8.58 3nixH1 SER 223 HA 0.14 0.21 0.63 -0.75 4.49 4.72 3nixH1 SER 223 HB2 0.12 0.05 0.16 -0.04 3.95 4.24 3nixH1 SER 223 HB3 0.17 -0.01 0.03 -0.04 3.93 4.09 3nixH1 ASN 224 H 0.23 -0.04 -0.20 -0.55 8.53 7.97 3nixH1 ASN 224 HA 0.11 0.21 0.60 -0.75 4.76 4.92 3nixH1 ASN 224 HB2 0.12 0.05 0.14 -0.04 2.88 3.15 3nixH1 ASN 224 HB3 0.14 -0.00 0.10 -0.04 2.79 2.98 3nixH1 ASN 224 HD21 0.30 -0.05 -0.06 -0.04 7.03 7.18 3nixH1 ASN 224 HD22 0.15 0.03 -0.00 -0.04 7.74 7.88 3nixH1 GLY 225 H 0.15 0.30 -0.56 -0.55 8.43 7.77 3nixH1 GLY 225 HA2 0.09 0.11 0.25 -0.51 4.01 3.96 3nixH1 GLY 225 HA3 0.09 0.12 0.47 -0.51 4.01 4.18 3nixH1 ASN 226 H 0.19 -0.06 -0.31 -0.55 8.53 7.81 3nixH1 ASN 226 HA 0.10 0.23 1.09 -0.75 4.76 5.42 3nixH1 ASN 226 HB2 0.27 -0.10 -0.12 -0.04 2.88 2.89 3nixH1 ASN 226 HB3 0.14 -0.07 -0.19 -0.04 2.79 2.63 3nixH1 ASN 226 HD21 0.15 0.09 -0.15 -0.04 7.03 7.08 3nixH1 ASN 226 HD22 0.21 -0.12 -0.23 -0.04 7.74 7.56 3nixH1 THR 227 H -0.03 0.39 0.29 -0.55 8.28 8.38 3nixH1 THR 227 HA -0.42 0.19 1.14 -0.75 4.39 4.55 3nixH1 THR 227 HB 0.09 0.03 0.07 -0.04 4.32 4.47 3nixH1 THR 227 HG23 0.02 0.00 -0.40 -0.04 1.22 0.80 3nixH1 SER 228 H -0.77 0.52 0.34 -0.55 8.46 8.00 3nixH1 SER 228 HA -0.01 0.14 0.81 -0.75 4.49 4.67 3nixH1 SER 228 HB2 -0.28 -0.05 0.10 -0.04 3.95 3.68 3nixH1 SER 228 HB3 -0.02 -0.03 0.19 -0.04 3.93 4.03 3nixH1 VAL 229 H -0.10 0.63 0.47 -0.55 8.24 8.69 3nixH1 VAL 229 HA -0.47 0.38 1.05 -0.75 4.13 4.34 3nixH1 VAL 229 HB -0.52 -0.03 0.12 -0.04 2.12 1.65 3nixH1 VAL 229 HG13 -0.34 0.02 -0.12 -0.04 0.97 0.50 3nixH1 VAL 229 HG23 -0.65 0.02 -0.19 -0.04 0.95 0.09 3nixH1 GLY 230 H -1.52 0.40 0.34 -0.55 8.43 7.11 3nixH1 GLY 230 HA2 -0.67 0.39 1.17 -0.51 4.01 4.39 3nixH1 GLY 230 HA3 -2.65 -0.11 0.32 -0.51 4.01 1.06 3nixH1 PHE 231 H 0.00 0.56 0.39 -0.55 8.34 8.75 3nixH1 PHE 231 HA -0.32 0.28 1.11 -0.75 4.62 4.94 3nixH1 PHE 231 HB2 -0.11 -0.01 0.19 -0.04 3.15 3.18 3nixH1 PHE 231 HB3 -0.22 -0.01 -0.02 -0.04 3.06 2.77 3nixH1 PHE 231 HD2 -0.32 -0.07 -0.12 -0.04 7.28 6.73 3nixH1 PHE 231 HE2 -0.55 -0.01 -0.15 -0.04 7.38 6.63 3nixH1 PHE 231 HZ -0.21 0.01 -0.09 -0.04 7.32 6.98 3nixH1 VAL 232 H -0.34 0.84 0.47 -0.55 8.24 8.66 3nixH1 VAL 232 HA 0.23 0.37 1.12 -0.75 4.13 5.10 3nixH1 VAL 232 HB -1.40 -0.06 0.03 -0.04 2.12 0.64 3nixH1 VAL 232 HG13 0.34 -0.01 -0.04 -0.04 0.97 1.22 3nixH1 VAL 232 HG23 -0.29 -0.01 -0.27 -0.04 0.95 0.34 3nixH1 GLY 233 H 0.38 0.42 0.36 -0.55 8.43 9.05 3nixH1 GLY 233 HA2 0.41 0.03 0.38 -0.51 4.01 4.33 3nixH1 GLY 233 HA3 0.35 0.19 1.18 -0.51 4.01 5.22 3nixH1 GLU 234 H 0.26 0.36 0.23 -0.55 8.60 8.91 3nixH1 GLU 234 HA 0.17 0.17 0.50 -0.75 4.29 4.38 3nixH1 GLU 234 HB2 0.21 0.00 0.15 -0.04 2.09 2.41 3nixH1 GLU 234 HB3 0.20 -0.18 0.04 -0.04 1.99 2.01 3nixH1 GLU 234 HG2 0.14 0.09 0.16 -0.04 2.34 2.70 3nixH1 GLU 234 HG3 0.13 -0.01 0.07 -0.04 2.34 2.49 3nixH1 PRO 235 HA 0.29 0.08 0.48 -0.51 4.44 4.78 3nixH1 PRO 235 HB2 0.09 0.03 0.01 -0.04 2.28 2.36 3nixH1 PRO 235 HB3 0.05 0.04 0.05 -0.04 2.02 2.11 3nixH1 PRO 235 HG2 0.04 0.06 -0.02 -0.04 2.03 2.07 3nixH1 PRO 235 HG3 0.03 -0.03 -0.09 -0.04 2.03 1.89 3nixH1 PRO 235 HD2 0.11 0.07 0.26 -0.04 3.68 4.07 3nixH1 PRO 235 HD3 0.11 0.27 0.31 -0.04 3.65 4.31 3nixH1 SER 236 H 0.17 0.12 -0.23 -0.55 8.46 7.97 3nixH1 SER 236 HA 0.12 0.08 0.30 -0.75 4.49 4.24 3nixH1 SER 236 HB2 0.10 0.05 0.02 -0.04 3.95 4.08 3nixH1 SER 236 HB3 0.11 -0.00 0.08 -0.04 3.93 4.08 3nixH1 TYR 237 H 0.33 0.16 -0.35 -0.55 8.29 7.88 3nixH1 TYR 237 HA 0.09 0.04 0.26 -0.75 4.56 4.20 3nixH1 TYR 237 HB2 0.11 -0.10 0.03 -0.04 3.06 3.07 3nixH1 TYR 237 HB3 0.03 0.15 -0.03 -0.04 2.98 3.09 3nixH1 TYR 237 HD2 -0.13 -0.02 -0.13 -0.04 7.15 6.83 3nixH1 TYR 237 HE2 0.06 0.02 -0.10 -0.04 6.85 6.80 3nixH1 PHE 238 H 0.50 0.26 -0.31 -0.55 8.34 8.24 3nixH1 PHE 238 HA 0.02 0.07 0.34 -0.75 4.62 4.30 3nixH1 PHE 238 HB2 0.07 0.11 0.08 -0.04 3.15 3.37 3nixH1 PHE 238 HB3 0.02 -0.00 -0.02 -0.04 3.06 3.02 3nixH1 PHE 238 HD2 0.06 0.07 -0.07 -0.04 7.28 7.30 3nixH1 PHE 238 HE2 0.09 -0.03 -0.21 -0.04 7.38 7.19 3nixH1 PHE 238 HZ 0.11 0.12 -0.43 -0.04 7.32 7.07 3nixH1 ASP 239 H 0.17 0.36 -0.29 -0.55 8.40 8.09 3nixH1 ASP 239 HA 0.08 0.05 0.32 -0.75 4.63 4.32 3nixH1 ASP 239 HB2 0.06 0.19 0.09 -0.04 2.71 3.01 3nixH1 ASP 239 HB3 0.04 -0.06 0.06 -0.04 2.70 2.69 3nixH1 GLU 240 H -0.05 0.38 -0.70 -0.55 8.60 7.69 3nixH1 GLU 240 HA -0.14 -0.00 0.46 -0.75 4.29 3.86 3nixH1 GLU 240 HB2 -0.46 0.36 0.12 -0.04 2.09 2.07 3nixH1 GLU 240 HB3 -0.51 -0.08 0.06 -0.04 1.99 1.43 3nixH1 GLU 240 HG2 -0.10 -0.06 0.00 -0.04 2.34 2.15 3nixH1 GLU 240 HG3 -0.05 0.04 -0.03 -0.04 2.34 2.25 3nixH1 TYR 241 H 0.07 0.51 -0.33 -0.55 8.29 7.99 3nixH1 TYR 241 HA -0.09 0.10 0.96 -0.75 4.56 4.77 3nixH1 TYR 241 HB2 -0.13 0.07 0.11 -0.04 3.06 3.07 3nixH1 TYR 241 HB3 -0.11 -0.00 -0.02 -0.04 2.98 2.80 3nixH1 TYR 241 HD2 -0.28 0.04 0.01 -0.04 7.15 6.88 3nixH1 TYR 241 HE2 -0.70 0.02 -0.05 -0.04 6.85 6.08 3nixH1 THR 242 H 0.02 0.14 0.13 -0.55 8.28 8.01 3nixH1 THR 242 HA 0.02 0.18 0.76 -0.75 4.39 4.60 3nixH1 THR 242 HB -0.01 0.04 -0.01 -0.04 4.32 4.31 3nixH1 THR 242 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 3nixH1 GLY 243 H 0.00 0.18 0.15 -0.55 8.43 8.21 3nixH1 GLY 243 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.71 3nixH1 GLY 243 HA3 -0.00 0.19 0.82 -0.51 4.01 4.51 3nixH1 THR 244 H -0.02 0.10 0.17 -0.55 8.28 7.99 3nixH1 THR 244 HA -0.02 0.24 0.72 -0.75 4.39 4.58 3nixH1 THR 244 HB -0.02 0.03 0.12 -0.04 4.32 4.41 3nixH1 THR 244 HG23 -0.03 -0.04 0.00 -0.04 1.22 1.11 3nixH1 PRO 245 HA -0.03 0.10 0.37 -0.51 4.44 4.36 3nixH1 PRO 245 HB2 -0.03 -0.08 0.12 -0.04 2.28 2.25 3nixH1 PRO 245 HB3 -0.05 0.19 0.02 -0.04 2.02 2.14 3nixH1 PRO 245 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 3nixH1 PRO 245 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 3nixH1 PRO 245 HD2 -0.02 0.05 0.26 -0.04 3.68 3.93 3nixH1 PRO 245 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 3nixH1 GLU 246 H -0.02 0.04 -0.13 -0.55 8.60 7.95 3nixH1 GLU 246 HA 0.10 0.14 0.47 -0.75 4.29 4.25 3nixH1 GLU 246 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 3nixH1 GLU 246 HB3 -0.06 -0.10 0.05 -0.04 1.99 1.85 3nixH1 GLU 246 HG2 -0.21 0.06 -0.19 -0.04 2.34 1.96 3nixH1 GLU 246 HG3 -0.36 0.05 0.08 -0.04 2.34 2.07 3nixH1 GLU 247 H -0.03 -0.09 -0.38 -0.55 8.60 7.55 3nixH1 GLU 247 HA -0.05 0.06 0.46 -0.75 4.29 4.00 3nixH1 GLU 247 HB2 -0.03 -0.28 0.26 -0.04 2.09 2.00 3nixH1 GLU 247 HB3 -0.02 0.16 0.03 -0.04 1.99 2.11 3nixH1 GLU 247 HG2 -0.03 0.07 0.05 -0.04 2.34 2.38 3nixH1 GLU 247 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.25 3nixH1 ARG 248 H -0.04 0.56 -0.18 -0.55 8.46 8.25 3nixH1 ARG 248 HA -0.05 0.02 0.14 -0.75 4.34 3.70 3nixH1 ARG 248 HB2 -0.06 0.04 -0.05 -0.04 1.90 1.80 3nixH1 ARG 248 HB3 -0.09 -0.02 -0.04 -0.04 1.80 1.60 3nixH1 ARG 248 HG2 0.05 -0.01 -0.67 -0.04 1.67 1.00 3nixH1 ARG 248 HG3 -0.00 -0.04 -0.55 -0.04 1.67 1.04 3nixH1 ARG 248 HD2 0.00 -0.09 -0.28 -0.04 3.22 2.81 3nixH1 ARG 248 HD3 0.04 0.03 -0.14 -0.04 3.22 3.11 3nixH1 ARG 250 HA 0.08 -0.09 0.30 -0.75 4.34 3.88 3nixH1 ARG 250 HB2 -0.07 0.10 0.14 -0.04 1.90 2.04 3nixH1 ARG 250 HB3 -0.03 -0.11 -0.02 -0.04 1.80 1.60 3nixH1 ARG 250 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.64 3nixH1 ARG 250 HG3 -0.06 0.01 0.10 -0.04 1.67 1.69 3nixH1 ARG 250 HD2 -0.38 -0.00 0.01 -0.04 3.22 2.81 3nixH1 ARG 250 HD3 -0.18 -0.07 0.01 -0.04 3.22 2.94 3nixH1 ALA 251 H -0.09 0.55 -1.28 -0.55 8.40 7.03 3nixH1 ALA 251 HA 0.01 -0.05 0.27 -0.75 4.34 3.82 3nixH1 ALA 251 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 3nixH1 ILE 253 HA 0.27 -0.11 0.17 -0.75 4.18 3.76 3nixH1 ILE 253 HB 0.06 0.14 -0.02 -0.04 1.89 2.02 3nixH1 ILE 253 HG12 0.17 -0.09 -0.08 -0.04 1.49 1.45 3nixH1 ILE 253 HG13 -0.11 0.05 -0.08 -0.04 1.21 1.03 3nixH1 ILE 253 HG23 0.26 -0.02 -0.34 -0.04 0.93 0.79 3nixH1 ILE 253 HD13 -0.11 0.00 -0.09 -0.04 0.88 0.64 3nixH1 ALA 254 H 0.03 0.70 -0.51 -0.55 8.40 8.07 3nixH1 ALA 254 HA 0.09 -0.04 0.35 -0.75 4.34 3.98 3nixH1 ALA 254 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 3nixH1 ASN 255 H 0.11 0.36 -0.03 -0.55 8.53 8.43 3nixH1 ASN 255 HA 0.16 0.05 0.50 -0.75 4.76 4.71 3nixH1 ASN 255 HB2 0.24 0.27 0.12 -0.04 2.88 3.47 3nixH1 ASN 255 HB3 0.41 -0.07 0.06 -0.04 2.79 3.16 3nixH1 ASN 255 HD21 0.12 -0.06 0.02 -0.04 7.03 7.06 3nixH1 ASN 255 HD22 0.39 0.04 0.00 -0.04 7.74 8.13 3nixH1 GLU 256 H 0.20 0.53 -0.61 -0.55 8.60 8.17 3nixH1 GLU 256 HA 0.28 0.14 0.94 -0.75 4.29 4.89 3nixH1 GLU 256 HB2 0.47 0.07 -0.12 -0.04 2.09 2.47 3nixH1 GLU 256 HB3 0.28 0.15 0.05 -0.04 1.99 2.42 3nixH1 GLU 256 HG2 0.17 0.05 -0.10 -0.04 2.34 2.42 3nixH1 GLU 256 HG3 0.21 -0.28 -0.23 -0.04 2.34 2.00 3nixH1 GLY 257 H 0.13 0.22 0.11 -0.55 8.43 8.34 3nixH1 GLY 257 HA2 0.08 0.08 0.24 -0.51 4.01 3.90 3nixH1 GLY 257 HA3 0.08 0.06 0.32 -0.51 4.01 3.96 3nixH1 HIS 258 H 0.20 0.07 -0.22 -0.55 8.41 7.92 3nixH1 HIS 258 HA 0.03 0.12 0.37 -0.75 4.63 4.39 3nixH1 HIS 258 HB2 0.05 0.01 0.05 -0.04 3.26 3.32 3nixH1 HIS 258 HB3 0.07 -0.01 -0.05 -0.04 3.20 3.17 3nixH1 HIS 258 HD2 0.06 -0.01 -0.19 -0.04 6.97 6.78 3nixH1 HIS 258 HE1 0.03 0.01 -0.05 -0.04 7.75 7.69 3nixH1 ILE 259 H 0.13 0.30 -0.25 -0.55 8.25 7.88 3nixH1 ILE 259 HA -0.10 0.24 1.01 -0.75 4.18 4.57 3nixH1 ILE 259 HB 0.39 -0.03 -0.03 -0.04 1.89 2.19 3nixH1 ILE 259 HG12 0.21 -0.08 -0.06 -0.04 1.49 1.52 3nixH1 ILE 259 HG13 0.25 0.20 -0.25 -0.04 1.21 1.37 3nixH1 ILE 259 HG23 0.25 -0.01 -0.27 -0.04 0.93 0.85 3nixH1 ILE 259 HD13 0.28 -0.01 -0.12 -0.04 0.88 1.00 3nixH1 ALA 260 H 0.10 0.47 0.10 -0.55 8.40 8.52 3nixH1 ALA 260 HA 0.13 0.10 0.09 -0.75 4.34 3.90 3nixH1 ALA 260 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 3nixH1 GLU 261 H -0.01 0.15 -0.18 -0.55 8.60 8.02 3nixH1 GLU 261 HA 0.00 0.08 0.46 -0.75 4.29 4.08 3nixH1 GLU 261 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 3nixH1 GLU 261 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 3nixH1 GLU 261 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 3nixH1 GLU 261 HG3 -0.04 0.04 -0.14 -0.04 2.34 2.17 3nixH1 ARG 262 H -0.15 0.15 -0.25 -0.55 8.46 7.66 3nixH1 ARG 262 HA -0.17 0.05 0.31 -0.75 4.34 3.78 3nixH1 ARG 262 HB2 -0.29 0.00 0.06 -0.04 1.90 1.63 3nixH1 ARG 262 HB3 -0.50 0.08 0.10 -0.04 1.80 1.44 3nixH1 ARG 262 HG2 -1.41 -0.02 -0.39 -0.04 1.67 -0.19 3nixH1 ARG 262 HG3 -0.40 -0.01 -0.17 -0.04 1.67 1.05 3nixH1 ARG 262 HD2 -0.31 0.04 -0.00 -0.04 3.22 2.91 3nixH1 ARG 262 HD3 -0.61 -0.00 -0.03 -0.04 3.22 2.53 3nixH1 PHE 263 H -0.04 0.39 -0.31 -0.55 8.34 7.84 3nixH1 PHE 263 HA 0.05 0.14 0.75 -0.75 4.62 4.80 3nixH1 PHE 263 HB2 0.06 0.07 -0.12 -0.04 3.15 3.12 3nixH1 PHE 263 HB3 0.10 -0.04 0.01 -0.04 3.06 3.09 3nixH1 PHE 263 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 3nixH1 PHE 263 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 3nixH1 PHE 263 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.11 3nixH1 LYS 264 H 0.07 0.21 -0.34 -0.55 8.42 7.81 3nixH1 LYS 264 HA 0.08 -0.01 0.45 -0.75 4.32 4.08 3nixH1 LYS 264 HB2 0.04 0.18 0.19 -0.04 1.87 2.24 3nixH1 LYS 264 HB3 0.02 0.10 0.16 -0.04 1.79 2.03 3nixH1 LYS 264 HG2 0.01 -0.03 -0.19 -0.04 1.46 1.21 3nixH1 LYS 264 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 3nixH1 LYS 264 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 3nixH1 LYS 264 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3nixH1 LYS 264 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3nixH1 LYS 264 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3nixH1 SER 265 H 0.01 0.13 0.20 -0.55 8.46 8.25 3nixH1 SER 265 HA -0.03 -0.03 0.34 -0.75 4.49 4.01 3nixH1 SER 265 HB2 0.01 0.26 -0.19 -0.04 3.95 3.99 3nixH1 SER 265 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 3nixH1 GLU 266 H 0.10 0.47 -0.71 -0.55 8.60 7.91 3nixH1 GLU 266 HA 0.06 0.03 0.63 -0.75 4.29 4.27 3nixH1 GLU 266 HB2 0.27 0.05 0.02 -0.04 2.09 2.40 3nixH1 GLU 266 HB3 0.18 0.00 0.07 -0.04 1.99 2.21 3nixH1 GLU 266 HG2 0.12 0.10 -0.25 -0.04 2.34 2.28 3nixH1 GLU 266 HG3 0.16 -0.00 0.10 -0.04 2.34 2.56 3nixH1 GLU 267 H 0.08 0.09 0.22 -0.55 8.60 8.44 3nixH1 GLU 267 HA -0.05 0.09 0.41 -0.75 4.29 3.99 3nixH1 GLU 267 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 3nixH1 GLU 267 HB3 0.07 -0.09 0.09 -0.04 1.99 2.03 3nixH1 GLU 267 HG2 0.03 0.09 -0.02 -0.04 2.34 2.40 3nixH1 GLU 267 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 3nixH1 PHE 268 H 0.01 0.16 0.20 -0.55 8.34 8.15 3nixH1 PHE 268 HA -0.12 0.27 1.09 -0.75 4.62 5.10 3nixH1 PHE 268 HB2 -0.12 -0.06 0.12 -0.04 3.15 3.04 3nixH1 PHE 268 HB3 -0.25 0.04 0.08 -0.04 3.06 2.89 3nixH1 PHE 268 HD2 -0.13 -0.03 -0.35 -0.04 7.28 6.74 3nixH1 PHE 268 HE2 -0.12 0.11 -0.02 -0.04 7.38 7.31 3nixH1 PHE 268 HZ -0.12 0.07 0.00 -0.04 7.32 7.23 3nixH1 LEU 269 H -0.03 0.62 0.29 -0.55 8.37 8.69 3nixH1 LEU 269 HA 0.09 0.08 0.43 -0.75 4.35 4.19 3nixH1 LEU 269 HB2 0.10 -0.05 0.12 -0.04 1.64 1.77 3nixH1 LEU 269 HB3 0.26 -0.02 -0.00 -0.04 1.64 1.83 3nixH1 LEU 269 HG 0.22 -0.06 -0.06 -0.04 1.64 1.70 3nixH1 LEU 269 HD13 0.12 0.01 0.00 -0.04 0.93 1.03 3nixH1 LEU 269 HD23 0.11 0.01 -0.17 -0.04 0.89 0.81 3nixH1 PHE 270 H -0.41 0.14 -0.11 -0.55 8.34 7.41 3nixH1 PHE 270 HA -0.04 0.15 0.49 -0.75 4.62 4.47 3nixH1 PHE 270 HB2 -0.16 0.07 0.06 -0.04 3.15 3.08 3nixH1 PHE 270 HB3 -0.13 0.08 0.03 -0.04 3.06 3.00 3nixH1 PHE 270 HD2 -0.24 0.20 -0.26 -0.04 7.28 6.95 3nixH1 PHE 270 HE2 -0.58 0.03 -0.09 -0.04 7.38 6.70 3nixH1 PHE 270 HZ -0.41 -0.01 -0.16 -0.04 7.32 6.69 3nixH1 GLU 271 H 0.08 0.09 0.10 -0.55 8.60 8.33 3nixH1 GLU 271 HA 0.03 0.06 0.55 -0.75 4.29 4.18 3nixH1 GLU 271 HB2 0.01 -0.04 0.16 -0.04 2.09 2.19 3nixH1 GLU 271 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 3nixH1 GLU 271 HG2 -0.03 0.26 -0.08 -0.04 2.34 2.45 3nixH1 GLU 271 HG3 -0.01 -0.12 0.11 -0.04 2.34 2.28 3nixH1 PRO 272 HA -0.27 0.23 0.47 -0.51 4.44 4.37 3nixH1 PRO 272 HB2 -0.10 -0.08 -0.14 -0.04 2.28 1.91 3nixH1 PRO 272 HB3 -0.19 0.03 -0.05 -0.04 2.02 1.78 3nixH1 PRO 272 HG2 0.06 0.24 -0.39 -0.04 2.03 1.90 3nixH1 PRO 272 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 3nixH1 PRO 272 HD2 0.02 -0.14 0.03 -0.04 3.68 3.54 3nixH1 PRO 272 HD3 0.14 0.16 0.25 -0.04 3.65 4.16 3nixH1 ARG 273 H -0.59 0.48 0.41 -0.55 8.46 8.21 3nixH1 ARG 273 HA -0.20 0.17 0.98 -0.75 4.34 4.55 3nixH1 ARG 273 HB2 -0.87 -0.10 -0.00 -0.04 1.90 0.88 3nixH1 ARG 273 HB3 -0.21 0.00 0.07 -0.04 1.80 1.62 3nixH1 ARG 273 HG2 -0.13 0.18 -0.14 -0.04 1.67 1.53 3nixH1 ARG 273 HG3 -0.13 0.01 -0.05 -0.04 1.67 1.46 3nixH1 ARG 273 HD2 -0.47 -0.01 -0.06 -0.04 3.22 2.64 3nixH1 ARG 273 HD3 -0.37 -0.11 -0.08 -0.04 3.22 2.62 3nixH1 THR 274 H -0.10 0.17 0.21 -0.55 8.28 8.00 3nixH1 THR 274 HA -0.04 0.53 1.23 -0.75 4.39 5.35 3nixH1 THR 274 HB -0.05 -0.05 0.14 -0.04 4.32 4.33 3nixH1 THR 274 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.94 3nixH1 ILE 275 H 0.13 0.48 0.32 -0.55 8.25 8.63 3nixH1 ILE 275 HA 0.08 0.18 0.67 -0.75 4.18 4.36 3nixH1 ILE 275 HB 0.28 -0.07 0.07 -0.04 1.89 2.13 3nixH1 ILE 275 HG12 0.10 0.13 -0.00 -0.04 1.49 1.69 3nixH1 ILE 275 HG13 0.33 -0.05 -0.57 -0.04 1.21 0.87 3nixH1 ILE 275 HG23 0.16 -0.00 -0.13 -0.04 0.93 0.92 3nixH1 ILE 275 HD13 0.11 -0.03 -0.09 -0.04 0.88 0.84 3nixH1 GLU 276 H 0.06 0.30 0.14 -0.55 8.60 8.55 3nixH1 GLU 276 HA 0.00 0.24 1.11 -0.75 4.29 4.90 3nixH1 GLU 276 HB2 -0.05 -0.04 -0.07 -0.04 2.09 1.89 3nixH1 GLU 276 HB3 -0.02 0.03 0.06 -0.04 1.99 2.03 3nixH1 GLU 276 HG2 -0.04 0.00 -0.05 -0.04 2.34 2.21 3nixH1 GLU 276 HG3 -0.07 0.07 -0.02 -0.04 2.34 2.28 3nixH1 GLY 277 H -0.20 0.59 0.37 -0.55 8.43 8.65 3nixH1 GLY 277 HA2 -0.17 -0.06 0.44 -0.51 4.01 3.71 3nixH1 GLY 277 HA3 -0.04 0.11 0.40 -0.51 4.01 3.98 3nixH1 TYR 278 H -0.72 0.05 -0.06 -0.55 8.29 7.01 3nixH1 TYR 278 HA 0.19 0.18 0.29 -0.75 4.56 4.47 3nixH1 TYR 278 HB2 0.41 -0.04 -0.07 -0.04 3.06 3.31 3nixH1 TYR 278 HB3 0.20 -0.01 -0.12 -0.04 2.98 3.01 3nixH1 TYR 278 HD2 0.28 0.07 -0.38 -0.04 7.15 7.08 3nixH1 TYR 278 HE2 0.09 0.11 -0.09 -0.04 6.85 6.92 3nixH1 ALA 279 H -0.09 -0.05 -0.31 -0.55 8.40 7.40 3nixH1 ALA 279 HA 0.39 0.14 0.52 -0.75 4.34 4.63 3nixH1 ALA 279 HB3 0.18 0.01 0.06 -0.04 1.41 1.63 3nixH1 ILE 280 H 0.24 0.36 0.37 -0.55 8.25 8.66 3nixH1 ILE 280 HA 0.11 0.03 0.75 -0.75 4.18 4.32 3nixH1 ILE 280 HB 0.13 0.08 -0.35 -0.04 1.89 1.71 3nixH1 ILE 280 HG12 0.09 -0.03 -0.10 -0.04 1.49 1.41 3nixH1 ILE 280 HG13 0.08 0.16 0.02 -0.04 1.21 1.43 3nixH1 ILE 280 HG23 0.16 0.01 -0.18 -0.04 0.93 0.87 3nixH1 ILE 280 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 3nixH1 SER 281 H 0.07 0.71 0.31 -0.55 8.46 9.01 3nixH1 SER 281 HA 0.08 0.09 0.90 -0.75 4.49 4.80 3nixH1 SER 281 HB2 0.06 -0.12 -0.24 -0.04 3.95 3.60 3nixH1 SER 281 HB3 0.04 0.11 -0.16 -0.04 3.93 3.88 3nixH1 ALA 282 H 0.06 0.10 0.15 -0.55 8.40 8.16 3nixH1 ALA 282 HA 0.05 0.25 1.00 -0.75 4.34 4.88 3nixH1 ALA 282 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 3nixH1 SER 283 H 0.04 0.55 0.29 -0.55 8.46 8.79 3nixH1 SER 283 HA 0.03 0.09 0.58 -0.75 4.49 4.44 3nixH1 SER 283 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 3nixH1 SER 283 HB3 0.02 0.07 -0.04 -0.04 3.93 3.94 3nixH1 LYS 284 H 0.03 0.21 0.08 -0.55 8.42 8.19 3nixH1 LYS 284 HA 0.03 0.13 0.39 -0.75 4.32 4.12 3nixH1 LYS 284 HB2 -0.18 -0.12 0.16 -0.04 1.87 1.69 3nixH1 LYS 284 HB3 -0.08 0.10 -0.01 -0.04 1.79 1.76 3nixH1 LYS 284 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 3nixH1 LYS 284 HG3 -0.10 0.04 -0.21 -0.04 1.46 1.15 3nixH1 LYS 284 HD2 -0.28 -0.02 0.04 -0.04 1.69 1.39 3nixH1 LYS 284 HD3 -0.11 -0.00 -0.05 -0.04 1.68 1.48 3nixH1 LYS 284 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 3nixH1 LYS 284 HE3 -0.12 0.06 -0.06 -0.04 2.99 2.83 3nixH1 LEU 285 H 0.13 0.10 0.14 -0.55 8.37 8.19 3nixH1 LEU 285 HA 0.19 0.23 0.70 -0.75 4.35 4.71 3nixH1 LEU 285 HB2 0.39 -0.03 0.08 -0.04 1.64 2.04 3nixH1 LEU 285 HB3 0.59 -0.00 0.04 -0.04 1.64 2.23 3nixH1 LEU 285 HG 0.34 0.00 -0.06 -0.04 1.64 1.88 3nixH1 LEU 285 HD13 0.16 -0.02 -0.36 -0.04 0.93 0.66 3nixH1 LEU 285 HD23 0.16 0.01 -0.08 -0.04 0.89 0.93 3nixH1 TYR 286 H -0.22 0.15 0.06 -0.55 8.29 7.74 3nixH1 TYR 286 HA -0.73 0.14 0.68 -0.75 4.56 3.90 3nixH1 TYR 286 HB2 -1.09 0.18 0.24 -0.04 3.06 2.35 3nixH1 TYR 286 HB3 -0.50 -0.01 -0.15 -0.04 2.98 2.28 3nixH1 TYR 286 HD2 -0.44 -0.02 -0.09 -0.04 7.15 6.56 3nixH1 TYR 286 HE2 -0.03 0.02 -0.07 -0.04 6.85 6.73 3nixH1 GLY 287 H -1.28 0.62 0.25 -0.55 8.43 7.47 3nixH1 GLY 287 HA2 -0.77 0.00 0.38 -0.51 4.01 3.11 3nixH1 GLY 287 HA3 -0.96 0.13 0.30 -0.51 4.01 2.97 3nixH1 ASP 288 H -0.41 0.12 0.11 -0.55 8.40 7.68 3nixH1 ASP 288 HA -0.31 -0.03 0.48 -0.75 4.63 4.02 3nixH1 ASP 288 HB2 -0.27 0.02 0.10 -0.04 2.71 2.53 3nixH1 ASP 288 HB3 -0.15 0.10 -0.18 -0.04 2.70 2.42 3nixH1 GLY 289 H -0.36 0.05 0.32 -0.55 8.43 7.89 3nixH1 GLY 289 HA2 -0.31 0.12 0.52 -0.51 4.01 3.84 3nixH1 GLY 289 HA3 -0.06 0.18 0.42 -0.51 4.01 4.04 3nixH1 PHE 290 H -0.93 0.56 -0.13 -0.55 8.34 7.30 3nixH1 PHE 290 HA -1.34 0.26 0.72 -0.75 4.62 3.50 3nixH1 PHE 290 HB2 -0.29 -0.05 0.10 -0.04 3.15 2.87 3nixH1 PHE 290 HB3 -0.26 0.05 -0.27 -0.04 3.06 2.54 3nixH1 PHE 290 HD2 -0.64 0.10 -0.39 -0.04 7.28 6.31 3nixH1 PHE 290 HE2 -0.49 0.02 -0.31 -0.04 7.38 6.56 3nixH1 PHE 290 HZ -0.38 0.06 -0.33 -0.04 7.32 6.63 3nixH1 VAL 291 H -0.03 0.47 0.39 -0.55 8.24 8.52 3nixH1 VAL 291 HA -0.35 0.11 0.74 -0.75 4.13 3.88 3nixH1 VAL 291 HB -0.41 0.02 0.01 -0.04 2.12 1.70 3nixH1 VAL 291 HG13 0.25 -0.00 -0.05 -0.04 0.97 1.12 3nixH1 VAL 291 HG23 -0.61 0.04 0.01 -0.04 0.95 0.35 3nixH1 LEU 292 H 0.04 0.76 0.34 -0.55 8.37 8.96 3nixH1 LEU 292 HA 0.12 0.06 0.93 -0.75 4.35 4.71 3nixH1 LEU 292 HB2 0.20 -0.03 0.07 -0.04 1.64 1.83 3nixH1 LEU 292 HB3 0.13 0.09 -0.07 -0.04 1.64 1.76 3nixH1 LEU 292 HG 0.24 0.06 -0.16 -0.04 1.64 1.74 3nixH1 LEU 292 HD13 0.12 0.07 0.06 -0.04 0.93 1.15 3nixH1 LEU 292 HD23 0.08 -0.03 -0.17 -0.04 0.89 0.73 3nixH1 THR 293 H 0.13 0.39 0.21 -0.55 8.28 8.46 3nixH1 THR 293 HA 0.27 0.22 0.48 -0.75 4.39 4.61 3nixH1 THR 293 HB 0.19 -0.14 0.00 -0.04 4.32 4.32 3nixH1 THR 293 HG23 0.26 0.05 -0.47 -0.04 1.22 1.03 3nixH1 GLY 294 H 0.14 0.24 0.10 -0.55 8.43 8.36 3nixH1 GLY 294 HA2 0.09 0.12 0.28 -0.51 4.01 3.99 3nixH1 GLY 294 HA3 0.04 -0.11 0.43 -0.51 4.01 3.86 3nixH1 ASN 295 H -0.08 0.03 0.18 -0.55 8.53 8.11 3nixH1 ASN 295 HA -0.03 0.23 0.27 -0.75 4.76 4.48 3nixH1 ASN 295 HB2 -0.41 -0.19 0.06 -0.04 2.88 2.29 3nixH1 ASN 295 HB3 -0.46 0.15 -0.13 -0.04 2.79 2.31 3nixH1 ASN 295 HD21 -0.09 -0.03 -0.10 -0.04 7.03 6.76 3nixH1 ASN 295 HD22 -0.09 -0.18 -0.25 -0.04 7.74 7.18 3nixH1 ALA 296 H 0.02 0.32 -0.30 -0.55 8.40 7.89 3nixH1 ALA 296 HA 0.03 0.24 0.65 -0.75 4.34 4.51 3nixH1 ALA 296 HB3 0.04 -0.03 0.05 -0.04 1.41 1.43 3nixH1 THR 297 H 0.06 0.15 -0.61 -0.55 8.28 7.33 3nixH1 THR 297 HA 0.11 0.22 0.81 -0.75 4.39 4.77 3nixH1 THR 297 HB 0.08 0.17 0.09 -0.04 4.32 4.62 3nixH1 THR 297 HG23 0.08 0.02 -0.19 -0.04 1.22 1.09 3nixH1 GLU 298 H 0.06 0.27 0.08 -0.55 8.60 8.46 3nixH1 GLU 298 HA 0.10 0.30 0.48 -0.75 4.29 4.41 3nixH1 GLU 298 HB2 0.06 0.02 0.19 -0.04 2.09 2.31 3nixH1 GLU 298 HB3 0.02 -0.08 -0.03 -0.04 1.99 1.86 3nixH1 GLU 298 HG2 -0.00 -0.14 -0.28 -0.04 2.34 1.87 3nixH1 GLU 298 HG3 0.09 0.20 -0.23 -0.04 2.34 2.36 3nixH1 PHE 299 H 0.23 0.57 0.25 -0.55 8.34 8.83 3nixH1 PHE 299 HA 0.02 0.05 0.76 -0.75 4.62 4.70 3nixH1 PHE 299 HB2 -0.00 -0.04 -0.03 -0.04 3.15 3.03 3nixH1 PHE 299 HB3 0.12 0.22 0.10 -0.04 3.06 3.47 3nixH1 PHE 299 HD2 0.15 0.15 -0.20 -0.04 7.28 7.33 3nixH1 PHE 299 HE2 -0.28 -0.07 -0.17 -0.04 7.38 6.81 3nixH1 PHE 299 HZ -0.19 -0.05 -0.28 -0.04 7.32 6.76 3nixH1 LEU 300 H -0.64 0.03 -0.01 -0.55 8.37 7.21 3nixH1 LEU 300 HA 0.09 0.20 0.73 -0.75 4.35 4.62 3nixH1 LEU 300 HB2 -0.20 -0.09 0.14 -0.04 1.64 1.45 3nixH1 LEU 300 HB3 -0.03 0.05 -0.03 -0.04 1.64 1.58 3nixH1 LEU 300 HG -0.03 -0.03 -0.17 -0.04 1.64 1.37 3nixH1 LEU 300 HD13 0.14 0.04 -0.10 -0.04 0.93 0.97 3nixH1 LEU 300 HD23 0.32 0.03 -0.15 -0.04 0.89 1.05 3nixH1 ASP 301 H -0.58 0.25 0.14 -0.55 8.40 7.66 3nixH1 ASP 301 HA -0.25 0.16 0.53 -0.75 4.63 4.31 3nixH1 ASP 301 HB2 -0.27 0.12 -0.32 -0.04 2.71 2.20 3nixH1 ASP 301 HB3 -0.13 0.01 -0.08 -0.04 2.70 2.46 3nixH1 PRO 302 HA 0.01 0.00 0.53 -0.51 4.44 4.47 3nixH1 PRO 302 HB2 0.12 0.05 -0.04 -0.04 2.28 2.37 3nixH1 PRO 302 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.95 3nixH1 PRO 302 HG2 0.44 0.07 -0.01 -0.04 2.03 2.49 3nixH1 PRO 302 HG3 -0.00 0.08 -0.02 -0.04 2.03 2.05 3nixH1 PRO 302 HD2 0.06 0.16 0.16 -0.04 3.68 4.02 3nixH1 PRO 302 HD3 -0.54 0.13 0.03 -0.04 3.65 3.22 3nixH1 ILE 303 H 0.05 0.09 -0.29 -0.55 8.25 7.55 3nixH1 ILE 303 HA -0.81 0.08 0.49 -0.75 4.18 3.18 3nixH1 ILE 303 HB -1.88 0.01 -0.01 -0.04 1.89 -0.02 3nixH1 ILE 303 HG12 -3.82 0.06 -0.09 -0.04 1.49 -2.40 3nixH1 ILE 303 HG13 -3.01 0.05 -0.19 -0.04 1.21 -1.98 3nixH1 ILE 303 HG23 -0.90 0.01 -0.11 -0.04 0.93 -0.11 3nixH1 ILE 303 HD13 -2.10 -0.01 -0.01 -0.04 0.88 -1.29 3nixH1 PHE 304 H -0.60 0.16 0.10 -0.55 8.34 7.44 3nixH1 PHE 304 HA -0.12 0.07 0.28 -0.75 4.62 4.10 3nixH1 PHE 304 HB2 -0.16 0.10 0.12 -0.04 3.15 3.16 3nixH1 PHE 304 HB3 0.06 0.05 0.06 -0.04 3.06 3.19 3nixH1 PHE 304 HD2 0.06 0.04 -0.14 -0.04 7.28 7.20 3nixH1 PHE 304 HE2 0.04 0.04 -0.39 -0.04 7.38 7.04 3nixH1 PHE 304 HZ 0.16 0.01 -0.12 -0.04 7.32 7.33 3nixH1 SER 305 H -0.17 0.28 -0.85 -0.55 8.46 7.17 3nixH1 SER 305 HA -0.14 -0.07 0.30 -0.75 4.49 3.83 3nixH1 SER 305 HB2 -0.09 0.19 -0.37 -0.04 3.95 3.64 3nixH1 SER 305 HB3 -0.15 0.13 0.14 -0.04 3.93 4.01 3nixH1 SER 306 H -0.20 0.12 -0.03 -0.55 8.46 7.80 3nixH1 SER 306 HA -0.32 0.27 0.62 -0.75 4.49 4.30 3nixH1 SER 306 HB2 -0.80 -0.03 0.05 -0.04 3.95 3.13 3nixH1 SER 306 HB3 -1.29 0.19 -0.12 -0.04 3.93 2.67 3nixH1 GLY 307 H 0.01 0.11 -0.07 -0.55 8.43 7.94 3nixH1 GLY 307 HA2 0.24 0.10 0.27 -0.51 4.01 4.11 3nixH1 GLY 307 HA3 0.15 0.06 0.29 -0.51 4.01 3.99 3nixH1 ALA 308 H -0.06 0.18 -0.07 -0.55 8.40 7.90 3nixH1 ALA 308 HA -0.01 -0.04 0.46 -0.75 4.34 3.99 3nixH1 ALA 308 HB3 -0.10 0.05 -0.00 -0.04 1.41 1.31 3nixH1 THR 309 H -0.10 0.12 -0.53 -0.55 8.28 7.22 3nixH1 THR 309 HA -0.03 0.09 0.58 -0.75 4.39 4.28 3nixH1 THR 309 HB -0.29 0.10 0.11 -0.04 4.32 4.19 3nixH1 THR 309 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.03 3nixH1 PHE 310 H -0.05 0.65 0.10 -0.55 8.34 8.49 3nixH1 PHE 310 HA 0.14 0.08 0.55 -0.75 4.62 4.64 3nixH1 PHE 310 HB2 0.03 0.01 0.16 -0.04 3.15 3.32 3nixH1 PHE 310 HB3 0.08 -0.06 -0.02 -0.04 3.06 3.01 3nixH1 PHE 310 HD2 0.08 -0.04 -0.07 -0.04 7.28 7.21 3nixH1 PHE 310 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 3nixH1 PHE 310 HZ 0.13 0.08 -0.38 -0.04 7.32 7.11 3nixH1 ALA 311 H 0.14 0.78 -0.04 -0.55 8.40 8.73 3nixH1 ALA 311 HA 0.11 -0.20 0.39 -0.75 4.34 3.87 3nixH1 ALA 311 HB3 0.04 -0.01 0.12 -0.04 1.41 1.51 3nixH1 GLU 313 HA -0.80 -0.08 0.35 -0.75 4.29 3.00 3nixH1 GLU 313 HB2 0.12 0.04 0.10 -0.04 2.09 2.32 3nixH1 GLU 313 HB3 0.24 0.03 0.14 -0.04 1.99 2.36 3nixH1 GLU 313 HG2 0.32 -0.02 -0.03 -0.04 2.34 2.57 3nixH1 GLU 313 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.14 3nixH1 SER 314 H 0.07 0.69 -0.95 -0.55 8.46 7.73 3nixH1 SER 314 HA 0.09 0.08 0.62 -0.75 4.49 4.53 3nixH1 SER 314 HB2 0.27 0.06 0.14 -0.04 3.95 4.38 3nixH1 SER 314 HB3 0.12 0.08 0.08 -0.04 3.93 4.16 3nixH1 GLY 315 H 0.08 0.77 0.38 -0.55 8.43 9.11 3nixH1 GLY 315 HA2 0.11 -0.01 0.44 -0.51 4.01 4.04 3nixH1 GLY 315 HA3 0.06 0.09 0.37 -0.51 4.01 4.03 3nixH1 SER 316 H -0.10 0.17 -0.45 -0.55 8.46 7.52 3nixH1 SER 316 HA -0.04 0.06 0.23 -0.75 4.49 3.99 3nixH1 SER 316 HB2 -0.32 -0.02 0.01 -0.04 3.95 3.58 3nixH1 SER 316 HB3 -0.29 0.20 0.11 -0.04 3.93 3.90 3nixH1 LYS 317 H -0.02 0.58 0.04 -0.55 8.42 8.47 3nixH1 LYS 317 HA -0.05 -0.00 0.32 -0.75 4.32 3.84 3nixH1 LYS 317 HB2 0.07 0.08 0.27 -0.04 1.87 2.26 3nixH1 LYS 317 HB3 0.28 -0.06 0.02 -0.04 1.79 1.99 3nixH1 LYS 317 HG2 -0.25 0.02 0.13 -0.04 1.46 1.32 3nixH1 LYS 317 HG3 -0.18 0.03 0.12 -0.04 1.46 1.39 3nixH1 LYS 317 HD2 -0.18 -0.08 -0.02 -0.04 1.69 1.37 3nixH1 LYS 317 HD3 -0.21 0.14 0.12 -0.04 1.68 1.69 3nixH1 LYS 317 HE2 -1.22 0.01 0.06 -0.04 2.99 1.80 3nixH1 LYS 317 HE3 -0.57 -0.02 0.04 -0.04 2.99 2.41 3nixH1 GLY 318 H 0.27 0.81 -0.16 -0.55 8.43 8.79 3nixH1 GLY 318 HA2 0.17 -0.07 0.26 -0.51 4.01 3.86 3nixH1 GLY 318 HA3 0.19 0.06 0.23 -0.51 4.01 3.98 3nixH1 GLY 319 H 0.06 0.64 -0.23 -0.55 8.43 8.36 3nixH1 GLY 319 HA2 0.04 -0.04 0.31 -0.51 4.01 3.80 3nixH1 GLY 319 HA3 0.03 0.12 0.33 -0.51 4.01 3.97 3nixH1 LYS 320 H -0.02 0.53 -0.04 -0.55 8.42 8.32 3nixH1 LYS 320 HA -0.05 0.05 0.31 -0.75 4.32 3.87 3nixH1 LYS 320 HB2 -0.09 0.07 0.08 -0.04 1.87 1.88 3nixH1 LYS 320 HB3 -0.08 -0.05 0.00 -0.04 1.79 1.62 3nixH1 LYS 320 HG2 -0.04 -0.01 -0.00 -0.04 1.46 1.37 3nixH1 LYS 320 HG3 -0.03 0.08 0.07 -0.04 1.46 1.53 3nixH1 LYS 320 HD2 -0.07 0.01 -0.10 -0.04 1.69 1.48 3nixH1 LYS 320 HD3 -0.07 -0.05 -0.03 -0.04 1.68 1.49 3nixH1 LYS 320 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 3nixH1 LYS 320 HE3 -0.03 -0.06 -0.11 -0.04 2.99 2.74 3nixH1 LEU 321 H -0.14 0.68 -0.16 -0.55 8.37 8.21 3nixH1 LEU 321 HA -0.42 -0.01 0.46 -0.75 4.35 3.63 3nixH1 LEU 321 HB2 -0.46 0.14 0.05 -0.04 1.64 1.32 3nixH1 LEU 321 HB3 -1.84 -0.13 -0.07 -0.04 1.64 -0.44 3nixH1 LEU 321 HG -0.21 0.30 -0.03 -0.04 1.64 1.67 3nixH1 LEU 321 HD13 -0.31 -0.04 -0.25 -0.04 0.93 0.29 3nixH1 LEU 321 HD23 -0.42 -0.03 -0.11 -0.04 0.89 0.28 3nixH1 ALA 322 H -0.08 0.66 -0.15 -0.55 8.40 8.29 3nixH1 ALA 322 HA -0.38 -0.05 0.35 -0.75 4.34 3.50 3nixH1 ALA 322 HB3 -0.23 0.04 0.02 -0.04 1.41 1.21 3nixH1 VAL 323 H -0.11 0.56 -0.24 -0.55 8.24 7.90 3nixH1 VAL 323 HA -0.27 -0.02 0.33 -0.75 4.13 3.42 3nixH1 VAL 323 HB -0.03 0.12 0.11 -0.04 2.12 2.28 3nixH1 VAL 323 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.94 3nixH1 VAL 323 HG23 0.05 0.06 -0.04 -0.04 0.95 0.97 3nixH1 GLN 324 H -0.13 0.48 -0.19 -0.55 8.47 8.09 3nixH1 GLN 324 HA -0.06 -0.00 0.47 -0.75 4.36 4.02 3nixH1 GLN 324 HB2 -0.21 0.11 0.07 -0.04 2.15 2.09 3nixH1 GLN 324 HB3 -0.12 -0.07 -0.12 -0.04 2.02 1.67 3nixH1 GLN 324 HG2 -0.09 -0.05 0.01 -0.04 2.40 2.23 3nixH1 GLN 324 HG3 -0.13 0.27 0.08 -0.04 2.39 2.57 3nixH1 GLN 324 HE21 -0.15 -0.07 -0.05 -0.04 6.97 6.67 3nixH1 GLN 324 HE22 -0.12 0.05 -0.07 -0.04 7.69 7.51 3nixH1 PHE 325 H -0.01 0.50 -0.23 -0.55 8.34 8.05 3nixH1 PHE 325 HA -0.03 0.08 0.39 -0.75 4.62 4.31 3nixH1 PHE 325 HB2 0.06 -0.10 0.07 -0.04 3.15 3.14 3nixH1 PHE 325 HB3 -0.24 0.26 0.23 -0.04 3.06 3.27 3nixH1 PHE 325 HD2 0.02 -0.00 -0.03 -0.04 7.28 7.23 3nixH1 PHE 325 HE2 0.16 0.12 0.04 -0.04 7.38 7.66 3nixH1 PHE 325 HZ 0.13 -0.08 0.06 -0.04 7.32 7.38 3nixH1 LEU 326 H -0.15 0.65 0.01 -0.55 8.37 8.33 3nixH1 LEU 326 HA -0.39 0.00 0.32 -0.75 4.35 3.53 3nixH1 LEU 326 HB2 -1.17 0.10 0.05 -0.04 1.64 0.58 3nixH1 LEU 326 HB3 -0.83 -0.06 0.04 -0.04 1.64 0.74 3nixH1 LEU 326 HG -0.15 0.19 0.02 -0.04 1.64 1.66 3nixH1 LEU 326 HD13 -0.60 -0.04 -0.19 -0.04 0.93 0.06 3nixH1 LEU 326 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 3nixH1 LYS 327 H -0.11 0.40 -0.48 -0.55 8.42 7.67 3nixH1 LYS 327 HA 0.17 0.03 0.42 -0.75 4.32 4.19 3nixH1 LYS 327 HB2 0.01 0.08 0.18 -0.04 1.87 2.09 3nixH1 LYS 327 HB3 0.03 -0.11 0.10 -0.04 1.79 1.77 3nixH1 LYS 327 HG2 0.18 -0.05 0.06 -0.04 1.46 1.61 3nixH1 LYS 327 HG3 0.29 0.13 0.05 -0.04 1.46 1.89 3nixH1 LYS 327 HD2 0.06 -0.00 -0.12 -0.04 1.69 1.59 3nixH1 LYS 327 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 3nixH1 LYS 327 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 3nixH1 LYS 327 HE3 0.05 -0.01 0.02 -0.04 2.99 3.00 3nixH1 GLY 328 H -0.17 0.59 -0.56 -0.55 8.43 7.75 3nixH1 GLY 328 HA2 -0.15 -0.00 0.34 -0.51 4.01 3.69 3nixH1 GLY 328 HA3 -0.06 0.03 0.68 -0.51 4.01 4.15 3nixH1 GLU 329 H -0.05 0.22 -0.22 -0.55 8.60 8.00 3nixH1 GLU 329 HA -0.03 0.00 0.41 -0.75 4.29 3.92 3nixH1 GLU 329 HB2 -0.05 0.09 -0.01 -0.04 2.09 2.08 3nixH1 GLU 329 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.89 3nixH1 GLU 329 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 3nixH1 GLU 329 HG3 -0.02 0.06 -0.07 -0.04 2.34 2.26 3nixH1 GLU 330 H -0.03 0.07 0.13 -0.55 8.60 8.23 3nixH1 GLU 330 HA 0.02 0.10 0.61 -0.75 4.29 4.26 3nixH1 GLU 330 HB2 -0.01 0.02 0.12 -0.04 2.09 2.19 3nixH1 GLU 330 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 3nixH1 GLU 330 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 3nixH1 GLU 330 HG3 0.00 0.01 -0.15 -0.04 2.34 2.15 3nixH1 VAL 331 H 0.03 0.21 0.14 -0.55 8.24 8.07 3nixH1 VAL 331 HA -0.26 0.22 0.98 -0.75 4.13 4.32 3nixH1 VAL 331 HB -0.15 -0.01 0.04 -0.04 2.12 1.96 3nixH1 VAL 331 HG13 -1.64 -0.05 -0.21 -0.04 0.97 -0.97 3nixH1 VAL 331 HG23 -0.19 0.10 -0.29 -0.04 0.95 0.52 3nixH1 ASN 332 H -0.27 0.27 0.03 -0.55 8.53 8.01 3nixH1 ASN 332 HA -0.06 0.19 0.88 -0.75 4.76 5.01 3nixH1 ASN 332 HB2 -0.07 0.13 0.05 -0.04 2.88 2.94 3nixH1 ASN 332 HB3 -0.11 0.03 0.23 -0.04 2.79 2.89 3nixH1 ASN 332 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 3nixH1 ASN 332 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 3nixH1 TRP 333 H -0.06 0.38 -0.14 -0.55 7.97 7.61 3nixH1 TRP 333 HA -0.22 0.10 0.33 -0.75 4.62 4.08 3nixH1 TRP 333 HB2 -1.07 0.02 0.01 -0.04 3.23 2.16 3nixH1 TRP 333 HB3 -1.28 0.02 -0.02 -0.04 3.23 1.91 3nixH1 TRP 333 HD1 -0.14 0.06 -0.01 -0.04 7.22 7.09 3nixH1 TRP 333 HE1 -0.10 0.06 -0.03 -0.04 10.20 10.09 3nixH1 TRP 333 HE3 -0.46 -0.08 -0.01 -0.04 7.59 7.00 3nixH1 TRP 333 HZ2 -0.42 0.06 -0.16 -0.04 7.44 6.87 3nixH1 TRP 333 HZ3 -0.38 0.03 -0.03 -0.04 7.13 6.70 3nixH1 TRP 333 HH2 -0.44 0.06 -0.19 -0.04 7.19 6.58 3nixH1 GLU 334 H 0.00 0.10 -0.28 -0.55 8.60 7.88 3nixH1 GLU 334 HA 0.10 0.10 0.37 -0.75 4.29 4.11 3nixH1 GLU 334 HB2 0.13 0.01 0.07 -0.04 2.09 2.27 3nixH1 GLU 334 HB3 0.07 -0.00 0.03 -0.04 1.99 2.04 3nixH1 GLU 334 HG2 0.10 0.04 -0.01 -0.04 2.34 2.42 3nixH1 GLU 334 HG3 0.09 0.03 -0.09 -0.04 2.34 2.33 3nixH1 LYS 335 H -0.00 0.08 -0.27 -0.55 8.42 7.67 3nixH1 LYS 335 HA 0.05 0.17 0.52 -0.75 4.32 4.30 3nixH1 LYS 335 HB2 0.01 -0.03 0.02 -0.04 1.87 1.84 3nixH1 LYS 335 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 3nixH1 LYS 335 HG2 0.02 0.04 -0.17 -0.04 1.46 1.31 3nixH1 LYS 335 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 3nixH1 LYS 335 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 3nixH1 LYS 335 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 3nixH1 LYS 335 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3nixH1 LYS 335 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3nixH1 ASP 336 H -0.05 0.48 0.09 -0.55 8.40 8.37 3nixH1 ASP 336 HA -0.02 0.14 0.33 -0.75 4.63 4.32 3nixH1 ASP 336 HB2 -0.19 0.03 0.05 -0.04 2.71 2.56 3nixH1 ASP 336 HB3 -0.14 0.04 0.05 -0.04 2.70 2.61 3nixH1 PHE 337 H 0.12 0.10 -0.31 -0.55 8.34 7.70 3nixH1 PHE 337 HA 0.05 0.22 0.93 -0.75 4.62 5.07 3nixH1 PHE 337 HB2 0.10 -0.05 -0.00 -0.04 3.15 3.15 3nixH1 PHE 337 HB3 0.13 0.06 0.22 -0.04 3.06 3.42 3nixH1 PHE 337 HD2 0.13 -0.05 -0.10 -0.04 7.28 7.22 3nixH1 PHE 337 HE2 0.13 0.00 0.04 -0.04 7.38 7.51 3nixH1 PHE 337 HZ 0.13 0.21 0.14 -0.04 7.32 7.76 3nixH1 VAL 338 H 0.34 0.38 0.12 -0.55 8.24 8.54 3nixH1 VAL 338 HA 0.12 0.00 0.29 -0.75 4.13 3.79 3nixH1 VAL 338 HB 0.17 0.17 0.23 -0.04 2.12 2.64 3nixH1 VAL 338 HG13 0.15 0.00 -0.07 -0.04 0.97 1.01 3nixH1 VAL 338 HG23 0.37 0.01 0.05 -0.04 0.95 1.34 3nixH1 GLU 339 H 0.10 0.32 -0.14 -0.55 8.60 8.34 3nixH1 GLU 339 HA 0.08 0.01 0.43 -0.75 4.29 4.06 3nixH1 GLU 339 HB2 0.08 0.27 0.27 -0.04 2.09 2.67 3nixH1 GLU 339 HB3 0.08 -0.04 -0.01 -0.04 1.99 1.99 3nixH1 GLU 339 HG2 0.07 -0.03 0.05 -0.04 2.34 2.39 3nixH1 GLU 339 HG3 0.07 0.17 0.11 -0.04 2.34 2.66 3nixH1 HIS 340 H 0.15 0.15 -0.38 -0.55 8.41 7.78 3nixH1 HIS 340 HA 0.16 0.01 0.21 -0.75 4.63 4.26 3nixH1 HIS 340 HB2 -0.03 -0.03 0.04 -0.04 3.26 3.20 3nixH1 HIS 340 HB3 -0.07 0.17 -0.02 -0.04 3.20 3.25 3nixH1 HIS 340 HD2 -0.15 0.01 0.04 -0.04 6.97 6.83 3nixH1 HIS 340 HE1 -1.08 -0.04 0.02 -0.04 7.75 6.61 3nixH1 GLN 343 HA 0.00 -0.11 0.32 -0.75 4.36 3.81 3nixH1 GLN 343 HB2 0.08 -0.05 -0.14 -0.04 2.15 2.00 3nixH1 GLN 343 HB3 0.13 0.26 -0.96 -0.04 2.02 1.41 3nixH1 GLN 343 HG2 0.16 -0.05 -0.08 -0.04 2.40 2.40 3nixH1 GLN 343 HG3 -0.21 0.03 -0.35 -0.04 2.39 1.82 3nixH1 GLN 343 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3nixH1 GLN 343 HE22 -0.19 0.43 0.08 -0.04 7.69 7.97 3nixH1 GLY 344 H 0.00 0.44 0.00 -0.55 8.43 8.33 3nixH1 GLY 344 HA2 -0.78 0.16 0.61 -0.51 4.01 3.49 3nixH1 GLY 344 HA3 -0.45 0.04 0.31 -0.51 4.01 3.40 3nixH1 ILE 345 H -0.15 0.23 -0.07 -0.55 8.25 7.71 3nixH1 ILE 345 HA -0.26 -0.00 0.43 -0.75 4.18 3.59 3nixH1 ILE 345 HB -0.16 0.11 0.03 -0.04 1.89 1.83 3nixH1 ILE 345 HG12 -0.78 -0.01 -0.00 -0.04 1.49 0.66 3nixH1 ILE 345 HG13 -0.36 0.06 -0.03 -0.04 1.21 0.84 3nixH1 ILE 345 HG23 -0.11 -0.00 -0.17 -0.04 0.93 0.61 3nixH1 ILE 345 HD13 -1.01 -0.01 -0.05 -0.04 0.88 -0.24 3nixH1 ASP 346 H -0.09 0.25 -0.30 -0.55 8.40 7.71 3nixH1 ASP 346 HA -0.00 0.00 0.29 -0.75 4.63 4.16 3nixH1 ASP 346 HB2 0.01 0.13 0.03 -0.04 2.71 2.83 3nixH1 ASP 346 HB3 0.15 -0.02 -0.01 -0.04 2.70 2.77 3nixH1 THR 347 H -0.35 0.35 -0.47 -0.55 8.28 7.26 3nixH1 THR 347 HA -1.37 -0.00 0.59 -0.75 4.39 2.85 3nixH1 THR 347 HB -0.52 0.14 0.32 -0.04 4.32 4.22 3nixH1 THR 347 HG23 -0.49 -0.04 -0.03 -0.04 1.22 0.62 3nixH1 PHE 348 H -0.10 0.56 0.04 -0.55 8.34 8.30 3nixH1 PHE 348 HA -0.01 0.01 0.42 -0.75 4.62 4.28 3nixH1 PHE 348 HB2 0.09 0.08 0.13 -0.04 3.15 3.41 3nixH1 PHE 348 HB3 0.12 -0.08 -0.05 -0.04 3.06 3.01 3nixH1 PHE 348 HD2 0.18 -0.01 -0.05 -0.04 7.28 7.36 3nixH1 PHE 348 HE2 -0.37 0.01 -0.08 -0.04 7.38 6.89 3nixH1 PHE 348 HZ -0.27 0.13 -0.09 -0.04 7.32 7.06 3nixH1 ARG 349 H 0.15 0.76 -0.20 -0.55 8.46 8.62 3nixH1 ARG 349 HA 0.45 -0.08 0.36 -0.75 4.34 4.31 3nixH1 ARG 349 HB2 0.17 -0.05 0.00 -0.04 1.90 1.98 3nixH1 ARG 349 HB3 0.09 0.13 0.11 -0.04 1.80 2.09 3nixH1 ARG 349 HG2 0.09 0.05 -0.37 -0.04 1.67 1.40 3nixH1 ARG 349 HG3 0.04 -0.09 -0.09 -0.04 1.67 1.49 3nixH1 ARG 349 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 3nixH1 ARG 349 HD3 -0.08 -0.00 -0.08 -0.04 3.22 3.02 3nixH1 SER 350 H 0.13 0.62 -0.14 -0.55 8.46 8.52 3nixH1 SER 350 HA 0.14 -0.03 0.52 -0.75 4.49 4.36 3nixH1 SER 350 HB2 0.26 0.25 0.11 -0.04 3.95 4.52 3nixH1 SER 350 HB3 0.08 0.12 -0.13 -0.04 3.93 3.96 3nixH1 PHE 351 H 0.39 0.45 -0.22 -0.55 8.34 8.41 3nixH1 PHE 351 HA 0.06 -0.00 0.48 -0.75 4.62 4.40 3nixH1 PHE 351 HB2 -0.03 0.11 0.14 -0.04 3.15 3.33 3nixH1 PHE 351 HB3 -0.26 -0.06 -0.06 -0.04 3.06 2.64 3nixH1 PHE 351 HD2 -0.29 0.10 -0.03 -0.04 7.28 7.03 3nixH1 PHE 351 HE2 -0.09 0.10 -0.02 -0.04 7.38 7.33 3nixH1 PHE 351 HZ 0.18 -0.02 -0.03 -0.04 7.32 7.41 3nixH1 VAL 352 H 0.43 0.75 -0.01 -0.55 8.24 8.86 3nixH1 VAL 352 HA 0.29 -0.01 0.40 -0.75 4.13 4.06 3nixH1 VAL 352 HB 0.34 0.13 0.05 -0.04 2.12 2.60 3nixH1 VAL 352 HG13 -0.13 -0.03 -0.14 -0.04 0.97 0.64 3nixH1 VAL 352 HG23 0.15 0.07 -0.12 -0.04 0.95 1.02 3nixH1 THR 353 H 0.35 0.58 -0.24 -0.55 8.28 8.42 3nixH1 THR 353 HA 0.37 0.02 0.35 -0.75 4.39 4.38 3nixH1 THR 353 HB 0.17 0.15 0.17 -0.04 4.32 4.77 3nixH1 THR 353 HG23 0.09 -0.02 -0.16 -0.04 1.22 1.09 3nixH1 GLY 354 H 0.09 0.65 -0.09 -0.55 8.43 8.53 3nixH1 GLY 354 HA2 -0.05 -0.07 0.39 -0.51 4.01 3.77 3nixH1 GLY 354 HA3 -0.08 0.07 0.30 -0.51 4.01 3.79 3nixH1 TRP 355 H 0.29 0.63 -0.38 -0.55 7.97 7.96 3nixH1 TRP 355 HA -0.24 -0.09 0.34 -0.75 4.62 3.87 3nixH1 TRP 355 HB2 -0.03 0.01 0.05 -0.04 3.23 3.23 3nixH1 TRP 355 HB3 -0.37 0.17 0.16 -0.04 3.23 3.15 3nixH1 TRP 355 HD1 -1.91 0.03 -0.19 -0.04 7.22 5.11 3nixH1 TRP 355 HE1 -1.10 -0.03 -0.14 -0.04 10.20 8.89 3nixH1 TRP 355 HE3 0.02 -0.00 -0.09 -0.04 7.59 7.48 3nixH1 TRP 355 HZ2 -0.07 -0.01 -0.17 -0.04 7.44 7.15 3nixH1 TRP 355 HZ3 0.34 0.04 -0.10 -0.04 7.13 7.37 3nixH1 TRP 355 HH2 0.38 0.05 -0.11 -0.04 7.19 7.47 3nixH1 TYR 356 H 0.20 0.48 -0.16 -0.55 8.29 8.25 3nixH1 TYR 356 HA -0.17 0.17 0.55 -0.75 4.56 4.35 3nixH1 TYR 356 HB2 0.13 0.06 0.11 -0.04 3.06 3.32 3nixH1 TYR 356 HB3 0.09 -0.05 0.15 -0.04 2.98 3.14 3nixH1 TYR 356 HD2 0.18 0.10 0.01 -0.04 7.15 7.40 3nixH1 TYR 356 HE2 0.34 -0.03 -0.09 -0.04 6.85 7.03 3nixH1 ASP 357 H -0.09 0.27 -0.36 -0.55 8.40 7.68 3nixH1 ASP 357 HA -0.01 0.23 0.98 -0.75 4.63 5.07 3nixH1 ASP 357 HB2 0.01 -0.02 0.13 -0.04 2.71 2.78 3nixH1 ASP 357 HB3 0.06 0.06 -0.06 -0.04 2.70 2.72 3nixH1 GLY 358 H -0.35 0.29 -0.10 -0.55 8.43 7.73 3nixH1 GLY 358 HA2 -0.32 0.04 0.32 -0.51 4.01 3.54 3nixH1 GLY 358 HA3 -0.13 0.18 0.43 -0.51 4.01 3.98 3nixH1 THR 359 H -0.14 0.17 -0.39 -0.55 8.28 7.37 3nixH1 THR 359 HA -0.09 0.12 0.39 -0.75 4.39 4.06 3nixH1 THR 359 HB -0.11 0.12 -0.20 -0.04 4.32 4.09 3nixH1 THR 359 HG23 -0.07 0.03 -0.07 -0.04 1.22 1.07 3nixH1 LEU 360 H -0.22 0.39 -0.09 -0.55 8.37 7.90 3nixH1 LEU 360 HA -0.31 0.07 0.31 -0.75 4.35 3.67 3nixH1 LEU 360 HB2 -0.17 -0.09 -0.21 -0.04 1.64 1.13 3nixH1 LEU 360 HB3 -0.22 0.06 -0.23 -0.04 1.64 1.21 3nixH1 LEU 360 HG -1.52 0.02 -0.17 -0.04 1.64 -0.08 3nixH1 LEU 360 HD13 -0.33 -0.00 -0.00 -0.04 0.93 0.55 3nixH1 LEU 360 HD23 0.26 0.01 -0.07 -0.04 0.89 1.04 3nixH1 HIS 361 H -0.28 0.12 -0.34 -0.55 8.41 7.36 3nixH1 HIS 361 HA -0.24 0.04 0.43 -0.75 4.63 4.10 3nixH1 HIS 361 HB2 -0.13 0.12 0.06 -0.04 3.26 3.27 3nixH1 HIS 361 HB3 0.11 0.02 -0.06 -0.04 3.20 3.23 3nixH1 HIS 361 HD2 -0.72 -0.11 -0.13 -0.04 6.97 5.96 3nixH1 HIS 361 HE1 -0.53 0.05 0.01 -0.04 7.75 7.24 3nixH1 ALA 362 H -0.01 0.44 -0.16 -0.55 8.40 8.13 3nixH1 ALA 362 HA 0.09 0.02 0.33 -0.75 4.34 4.02 3nixH1 ALA 362 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3nixH1 VAL 363 H -0.07 0.33 -0.36 -0.55 8.24 7.58 3nixH1 VAL 363 HA 0.07 0.07 0.45 -0.75 4.13 3.97 3nixH1 VAL 363 HB -0.07 0.06 0.09 -0.04 2.12 2.16 3nixH1 VAL 363 HG13 0.19 -0.02 -0.14 -0.04 0.97 0.97 3nixH1 VAL 363 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.86 3nixH1 PHE 364 H -0.12 0.57 0.03 -0.55 8.34 8.26 3nixH1 PHE 364 HA -0.10 0.01 0.42 -0.75 4.62 4.19 3nixH1 PHE 364 HB2 -0.91 0.01 0.12 -0.04 3.15 2.33 3nixH1 PHE 364 HB3 -1.10 -0.05 -0.05 -0.04 3.06 1.81 3nixH1 PHE 364 HD2 -0.13 -0.01 -0.11 -0.04 7.28 6.99 3nixH1 PHE 364 HE2 -0.51 -0.04 -0.09 -0.04 7.38 6.69 3nixH1 PHE 364 HZ -0.50 -0.04 -0.09 -0.04 7.32 6.64 3nixH1 PHE 365 H 0.01 0.57 -0.25 -0.55 8.34 8.12 3nixH1 PHE 365 HA 0.10 0.20 0.62 -0.75 4.62 4.79 3nixH1 PHE 365 HB2 0.05 0.05 -0.02 -0.04 3.15 3.19 3nixH1 PHE 365 HB3 0.05 -0.08 0.06 -0.04 3.06 3.05 3nixH1 PHE 365 HD2 0.04 0.05 -0.21 -0.04 7.28 7.11 3nixH1 PHE 365 HE2 -0.13 0.04 -0.20 -0.04 7.38 7.05 3nixH1 PHE 365 HZ 0.22 -0.06 -0.41 -0.04 7.32 7.03 3nixH1 ALA 366 H 0.11 0.22 -0.42 -0.55 8.40 7.76 3nixH1 ALA 366 HA 0.09 -0.03 0.55 -0.75 4.34 4.20 3nixH1 ALA 366 HB3 0.08 0.05 0.00 -0.04 1.41 1.49 3nixH1 LYS 367 H 0.06 0.08 0.13 -0.55 8.42 8.14 3nixH1 LYS 367 HA 0.05 0.03 0.61 -0.75 4.32 4.25 3nixH1 LYS 367 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 3nixH1 LYS 367 HB3 0.03 0.02 0.06 -0.04 1.79 1.86 3nixH1 LYS 367 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 3nixH1 LYS 367 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 3nixH1 LYS 367 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 3nixH1 LYS 367 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 3nixH1 LYS 367 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 3nixH1 LYS 367 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 3nixH1 ASN 368 H 0.02 0.06 0.14 -0.55 8.53 8.20 3nixH1 ASN 368 HA 0.01 -0.01 0.34 -0.75 4.76 4.35 3nixH1 ASN 368 HB2 0.01 0.14 0.13 -0.04 2.88 3.12 3nixH1 ASN 368 HB3 0.00 -0.05 0.10 -0.04 2.79 2.81 3nixH1 ASN 368 HD21 0.01 -0.04 -0.10 -0.04 7.03 6.86 3nixH1 ASN 368 HD22 0.02 0.11 -0.18 -0.04 7.74 7.65 3nixH1 PRO 369 HA 0.05 0.03 0.41 -0.51 4.44 4.43 3nixH1 PRO 369 HB2 0.01 -0.04 -0.09 -0.04 2.28 2.12 3nixH1 PRO 369 HB3 0.05 0.19 0.07 -0.04 2.02 2.29 3nixH1 PRO 369 HG2 -0.04 -0.09 0.03 -0.04 2.03 1.89 3nixH1 PRO 369 HG3 -0.02 0.13 0.08 -0.04 2.03 2.18 3nixH1 PRO 369 HD2 0.00 -0.10 0.17 -0.04 3.68 3.71 3nixH1 PRO 369 HD3 0.03 0.62 0.03 -0.04 3.65 4.30 3nixH1 ASP 370 H 0.03 0.11 0.17 -0.55 8.40 8.16 3nixH1 ASP 370 HA -0.08 0.17 0.60 -0.75 4.63 4.57 3nixH1 ASP 370 HB2 -0.21 0.13 0.16 -0.04 2.71 2.75 3nixH1 ASP 370 HB3 -0.41 -0.04 0.20 -0.04 2.70 2.41 3nixH1 PRO 371 HA -0.03 0.12 0.28 -0.51 4.44 4.30 3nixH1 PRO 371 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 3nixH1 PRO 371 HB3 -0.03 0.08 0.11 -0.04 2.02 2.15 3nixH1 PRO 371 HG2 -0.03 -0.06 0.10 -0.04 2.03 1.99 3nixH1 PRO 371 HG3 -0.03 0.07 0.09 -0.04 2.03 2.13 3nixH1 PRO 371 HD2 -0.07 0.03 0.25 -0.04 3.68 3.85 3nixH1 PRO 371 HD3 -0.04 0.32 0.27 -0.04 3.65 4.16 3nixH1 ASP 372 H -0.07 0.11 -0.20 -0.55 8.40 7.69 3nixH1 ASP 372 HA 0.06 0.12 0.49 -0.75 4.63 4.55 3nixH1 ASP 372 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.65 3nixH1 ASP 372 HB3 0.10 0.03 -0.04 -0.04 2.70 2.75 3nixH1 HIS 373 H -0.13 0.08 -0.14 -0.55 8.41 7.66 3nixH1 HIS 373 HA 0.05 -0.01 0.40 -0.75 4.63 4.32 3nixH1 HIS 373 HB2 0.08 0.15 0.08 -0.04 3.26 3.54 3nixH1 HIS 373 HB3 0.14 0.00 0.01 -0.04 3.20 3.31 3nixH1 HIS 373 HD2 0.18 -0.03 -0.06 -0.04 6.97 7.02 3nixH1 HIS 373 HE1 0.06 0.05 0.02 -0.04 7.75 7.84 3nixH1 LYS 374 H 0.06 0.33 -0.41 -0.55 8.42 7.85 3nixH1 LYS 374 HA 0.19 -0.00 0.24 -0.75 4.32 4.00 3nixH1 LYS 374 HB2 -0.02 0.07 -0.02 -0.04 1.87 1.86 3nixH1 LYS 374 HB3 -0.02 0.12 0.06 -0.04 1.79 1.91 3nixH1 LYS 374 HG2 -0.24 -0.01 -0.03 -0.04 1.46 1.15 3nixH1 LYS 374 HG3 -0.15 -0.08 0.01 -0.04 1.46 1.20 3nixH1 LYS 374 HD2 -1.05 -0.03 -0.03 -0.04 1.69 0.54 3nixH1 LYS 374 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.46 3nixH1 LYS 374 HE2 -0.25 0.04 0.02 -0.04 2.99 2.75 3nixH1 LYS 374 HE3 -0.18 -0.02 -0.04 -0.04 2.99 2.71 3nixH1 ARG 375 H 0.06 0.40 -0.23 -0.55 8.46 8.14 3nixH1 ARG 375 HA 0.11 0.22 0.42 -0.75 4.34 4.33 3nixH1 ARG 375 HB2 0.13 0.20 0.10 -0.04 1.90 2.29 3nixH1 ARG 375 HB3 0.17 -0.16 -0.22 -0.04 1.80 1.56 3nixH1 ARG 375 HG2 0.06 0.01 -0.38 -0.04 1.67 1.32 3nixH1 ARG 375 HG3 0.05 0.13 -0.02 -0.04 1.67 1.79 3nixH1 ARG 375 HD2 0.09 -0.04 -0.06 -0.04 3.22 3.17 3nixH1 ARG 375 HD3 0.06 0.08 -0.16 -0.04 3.22 3.16 3nixH1 ILE 377 HA -0.32 -0.13 0.29 -0.75 4.18 3.27 3nixH1 ILE 377 HB 0.04 0.17 0.08 -0.04 1.89 2.13 3nixH1 ILE 377 HG12 -0.29 -0.11 0.01 -0.04 1.49 1.06 3nixH1 ILE 377 HG13 -0.95 0.14 0.03 -0.04 1.21 0.39 3nixH1 ILE 377 HG23 -0.41 -0.02 -0.19 -0.04 0.93 0.27 3nixH1 ILE 377 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.91 3nixH1 CYS 378 H 0.08 0.78 -0.63 -0.55 8.50 8.18 3nixH1 CYS 378 HA 0.09 -0.04 0.32 -0.75 4.58 4.19 3nixH1 CYS 378 HB2 0.27 0.28 0.22 -0.04 2.97 3.70 3nixH1 CYS 378 HB3 0.16 0.01 0.22 -0.04 2.97 3.32 3nixH1 SER 379 H 0.04 0.41 0.19 -0.55 8.46 8.55 3nixH1 SER 379 HA 0.11 0.13 0.42 -0.75 4.49 4.39 3nixH1 SER 379 HB2 0.10 0.05 0.09 -0.04 3.95 4.15 3nixH1 SER 379 HB3 0.12 0.03 0.07 -0.04 3.93 4.11 3nixH1 VAL 380 H -0.17 0.25 -0.27 -0.55 8.24 7.50 3nixH1 VAL 380 HA -0.36 0.02 0.41 -0.75 4.13 3.45 3nixH1 VAL 380 HB -0.62 0.23 0.14 -0.04 2.12 1.83 3nixH1 VAL 380 HG13 -1.45 -0.01 -0.20 -0.04 0.97 -0.73 3nixH1 VAL 380 HG23 -0.30 -0.01 -0.10 -0.04 0.95 0.50 3nixH1 LEU 381 H -0.24 0.64 -0.07 -0.55 8.37 8.15 3nixH1 LEU 381 HA -0.07 -0.02 0.18 -0.75 4.35 3.69 3nixH1 LEU 381 HB2 0.08 0.17 0.08 -0.04 1.64 1.93 3nixH1 LEU 381 HB3 0.16 -0.06 0.00 -0.04 1.64 1.70 3nixH1 LEU 381 HG -0.39 0.22 -0.07 -0.04 1.64 1.36 3nixH1 LEU 381 HD13 -0.49 -0.02 -0.08 -0.04 0.93 0.31 3nixH1 LEU 381 HD23 -0.37 -0.04 -0.06 -0.04 0.89 0.37 3nixH1 ALA 382 H 0.01 0.28 -0.46 -0.55 8.40 7.69 3nixH1 ALA 382 HA -0.44 0.10 0.66 -0.75 4.34 3.90 3nixH1 ALA 382 HB3 -0.07 -0.00 0.05 -0.04 1.41 1.35 3nixH1 GLY 383 H -0.08 0.64 -0.32 -0.55 8.43 8.13 3nixH1 GLY 383 HA2 -0.06 0.02 0.27 -0.51 4.01 3.73 3nixH1 GLY 383 HA3 -0.22 0.05 0.89 -0.51 4.01 4.21 3nixH1 TYR 384 H 0.10 0.42 0.02 -0.55 8.29 8.28 3nixH1 TYR 384 HA 0.25 0.08 0.68 -0.75 4.56 4.83 3nixH1 TYR 384 HB2 0.03 0.09 0.19 -0.04 3.06 3.34 3nixH1 TYR 384 HB3 0.11 -0.10 0.16 -0.04 2.98 3.11 3nixH1 TYR 384 HD2 0.07 -0.03 -0.05 -0.04 7.15 7.11 3nixH1 TYR 384 HE2 0.04 0.03 -0.08 -0.04 6.85 6.81 3nixH1 VAL 385 H -0.53 0.47 0.01 -0.55 8.24 7.64 3nixH1 VAL 385 HA -0.34 0.11 0.46 -0.75 4.13 3.61 3nixH1 VAL 385 HB -0.73 0.04 0.24 -0.04 2.12 1.62 3nixH1 VAL 385 HG13 -1.00 -0.01 -0.10 -0.04 0.97 -0.17 3nixH1 VAL 385 HG23 -1.32 0.06 0.02 -0.04 0.95 -0.33 3nixH1 TRP 386 H 0.23 0.07 -0.45 -0.55 7.97 7.27 3nixH1 TRP 386 HA -0.01 0.27 0.76 -0.75 4.62 4.88 3nixH1 TRP 386 HB2 0.08 -0.01 0.01 -0.04 3.23 3.27 3nixH1 TRP 386 HB3 0.05 0.01 0.13 -0.04 3.23 3.38 3nixH1 TRP 386 HD1 -0.32 0.05 0.01 -0.04 7.22 6.91 3nixH1 TRP 386 HE1 -0.62 0.33 0.16 -0.04 10.20 10.02 3nixH1 TRP 386 HE3 -0.02 -0.05 0.08 -0.04 7.59 7.56 3nixH1 TRP 386 HZ2 0.25 -0.03 0.01 -0.04 7.44 7.62 3nixH1 TRP 386 HZ3 -0.18 0.19 0.13 -0.04 7.13 7.23 3nixH1 TRP 386 HH2 -0.11 0.00 -0.00 -0.04 7.19 7.04 3nixH1 ASP 387 H 0.13 0.26 -0.23 -0.55 8.40 8.01 3nixH1 ASP 387 HA 0.18 0.16 0.78 -0.75 4.63 4.99 3nixH1 ASP 387 HB2 0.21 0.06 0.05 -0.04 2.71 2.99 3nixH1 ASP 387 HB3 0.17 0.08 0.20 -0.04 2.70 3.11 3nixH1 LYS 388 H 0.12 0.32 0.09 -0.55 8.42 8.40 3nixH1 LYS 388 HA 0.07 0.10 0.23 -0.75 4.32 3.96 3nixH1 LYS 388 HB2 0.08 -0.00 -0.00 -0.04 1.87 1.90 3nixH1 LYS 388 HB3 0.06 0.02 0.08 -0.04 1.79 1.91 3nixH1 LYS 388 HG2 0.11 0.07 -0.07 -0.04 1.46 1.53 3nixH1 LYS 388 HG3 0.09 0.01 -0.00 -0.04 1.46 1.51 3nixH1 LYS 388 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.65 3nixH1 LYS 388 HD3 0.07 0.01 -0.20 -0.04 1.68 1.52 3nixH1 LYS 388 HE2 0.10 0.06 -0.08 -0.04 2.99 3.03 3nixH1 LYS 388 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 3nixH1 ASN 389 H 0.14 0.04 -0.45 -0.55 8.53 7.72 3nixH1 ASN 389 HA 0.12 0.15 0.65 -0.75 4.76 4.92 3nixH1 ASN 389 HB2 0.27 -0.02 -0.04 -0.04 2.88 3.05 3nixH1 ASN 389 HB3 0.29 0.03 -0.00 -0.04 2.79 3.07 3nixH1 ASN 389 HD21 0.06 0.00 -0.01 -0.04 7.03 7.04 3nixH1 ASN 389 HD22 0.07 0.03 -0.01 -0.04 7.74 7.78 3nixH1 ASN 390 H 0.13 0.41 -0.19 -0.55 8.53 8.34 3nixH1 ASN 390 HA -0.59 0.18 0.50 -0.75 4.76 4.09 3nixH1 ASN 390 HB2 0.16 0.01 0.05 -0.04 2.88 3.06 3nixH1 ASN 390 HB3 0.04 0.20 0.23 -0.04 2.79 3.22 3nixH1 ASN 390 HD21 -0.05 0.01 -0.13 -0.04 7.03 6.82 3nixH1 ASN 390 HD22 0.06 0.09 -0.06 -0.04 7.74 7.79 3nixH1 PRO 391 HA -0.06 0.08 0.26 -0.51 4.44 4.21 3nixH1 PRO 391 HB2 -0.12 0.03 -0.02 -0.04 2.28 2.13 3nixH1 PRO 391 HB3 -0.10 0.03 0.06 -0.04 2.02 1.98 3nixH1 PRO 391 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 3nixH1 PRO 391 HG3 -0.04 0.10 0.08 -0.04 2.03 2.13 3nixH1 PRO 391 HD2 -0.32 0.07 0.18 -0.04 3.68 3.56 3nixH1 PRO 391 HD3 -0.31 0.38 0.36 -0.04 3.65 4.04 3nixH1 PHE 392 H 0.19 0.13 -0.45 -0.55 8.34 7.65 3nixH1 PHE 392 HA -0.02 0.06 0.28 -0.75 4.62 4.18 3nixH1 PHE 392 HB2 -0.05 -0.01 -0.03 -0.04 3.15 3.02 3nixH1 PHE 392 HB3 0.16 0.02 -0.05 -0.04 3.06 3.15 3nixH1 PHE 392 HD2 0.02 -0.06 -0.03 -0.04 7.28 7.17 3nixH1 PHE 392 HE2 -0.11 -0.03 -0.04 -0.04 7.38 7.15 3nixH1 PHE 392 HZ -0.24 -0.01 -0.03 -0.04 7.32 6.99 3nixH1 VAL 393 H 0.07 0.23 -0.28 -0.55 8.24 7.71 3nixH1 VAL 393 HA 0.07 0.11 0.73 -0.75 4.13 4.28 3nixH1 VAL 393 HB 0.03 0.13 -0.02 -0.04 2.12 2.22 3nixH1 VAL 393 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.59 3nixH1 VAL 393 HG23 -0.05 -0.06 -0.02 -0.04 0.95 0.77 3nixH1 LYS 394 H 0.02 0.70 -0.01 -0.55 8.42 8.58 3nixH1 LYS 394 HA 0.02 -0.00 0.20 -0.75 4.32 3.79 3nixH1 LYS 394 HB2 0.01 0.16 -0.07 -0.04 1.87 1.93 3nixH1 LYS 394 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 3nixH1 LYS 394 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 3nixH1 LYS 394 HG3 -0.03 -0.04 -0.18 -0.04 1.46 1.17 3nixH1 LYS 394 HD2 0.00 -0.02 0.09 -0.04 1.69 1.72 3nixH1 LYS 394 HD3 0.02 0.08 0.05 -0.04 1.68 1.79 3nixH1 LYS 394 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3nixH1 LYS 394 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3nixH1 LYS 395 H -0.07 0.80 -0.28 -0.55 8.42 8.31 3nixH1 LYS 395 HA -0.15 0.18 0.79 -0.75 4.32 4.38 3nixH1 LYS 395 HB2 -0.20 0.14 0.08 -0.04 1.87 1.85 3nixH1 LYS 395 HB3 -0.17 -0.16 0.15 -0.04 1.79 1.57 3nixH1 LYS 395 HG2 -0.10 0.01 -0.07 -0.04 1.46 1.25 3nixH1 LYS 395 HG3 -0.09 -0.02 -0.24 -0.04 1.46 1.07 3nixH1 LYS 395 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.53 3nixH1 LYS 395 HD3 -0.14 0.00 -0.02 -0.04 1.68 1.48 3nixH1 LYS 395 HE2 -0.12 0.00 -0.04 -0.04 2.99 2.79 3nixH1 LYS 395 HE3 -0.14 -0.07 -0.04 -0.04 2.99 2.70 3nixH1 HIS 396 H -0.07 0.63 -0.34 -0.55 8.41 8.08 3nixH1 HIS 396 HA -0.09 0.04 0.20 -0.75 4.63 4.03 3nixH1 HIS 396 HB2 0.10 -0.06 0.15 -0.04 3.26 3.41 3nixH1 HIS 396 HB3 0.06 0.21 0.29 -0.04 3.20 3.71 3nixH1 HIS 396 HD2 -0.04 0.30 0.08 -0.04 6.97 7.26 3nixH1 HIS 396 HE1 -0.01 -0.04 -0.17 -0.04 7.75 7.49 3nixH1 ASN 397 H -0.59 0.18 -0.16 -0.55 8.53 7.41 3nixH1 ASN 397 HA -0.03 0.13 0.60 -0.75 4.76 4.70 3nixH1 ASN 397 HB2 -0.08 0.00 0.18 -0.04 2.88 2.95 3nixH1 ASN 397 HB3 -0.07 0.03 0.08 -0.04 2.79 2.79 3nixH1 ASN 397 HD21 -0.22 0.03 -0.01 -0.04 7.03 6.79 3nixH1 ASN 397 HD22 -0.17 0.01 -0.00 -0.04 7.74 7.54 3nixH1 THR 398 H -0.17 0.31 -0.44 -0.55 8.28 7.43 3nixH1 THR 398 HA -0.11 0.17 0.93 -0.75 4.39 4.62 3nixH1 THR 398 HB -0.15 0.03 -0.07 -0.04 4.32 4.10 3nixH1 THR 398 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.87 3nixH1 ILE 399 H -0.22 0.49 0.16 -0.55 8.25 8.13 3nixH1 ILE 399 HA -0.24 0.04 0.21 -0.75 4.18 3.43 3nixH1 ILE 399 HB -0.37 0.08 0.03 -0.04 1.89 1.59 3nixH1 ILE 399 HG12 -0.92 0.01 -0.10 -0.04 1.49 0.44 3nixH1 ILE 399 HG13 -0.43 -0.06 0.06 -0.04 1.21 0.74 3nixH1 ILE 399 HG23 -0.49 0.02 -0.09 -0.04 0.93 0.34 3nixH1 ILE 399 HD13 -0.72 0.00 -0.15 -0.04 0.88 -0.03 3nixH1 LEU 400 H -0.24 0.20 -0.22 -0.55 8.37 7.57 3nixH1 LEU 400 HA -0.18 0.12 0.33 -0.75 4.35 3.86 3nixH1 LEU 400 HB2 -0.19 0.02 0.02 -0.04 1.64 1.45 3nixH1 LEU 400 HB3 -0.20 -0.06 -0.08 -0.04 1.64 1.26 3nixH1 LEU 400 HG -0.40 0.03 0.03 -0.04 1.64 1.26 3nixH1 LEU 400 HD13 -0.64 0.01 -0.03 -0.04 0.93 0.23 3nixH1 LEU 400 HD23 -0.31 0.01 -0.09 -0.04 0.89 0.45 3nixH1 LYS 401 H -0.13 0.17 -0.16 -0.55 8.42 7.76 3nixH1 LYS 401 HA -0.08 0.05 0.41 -0.75 4.32 3.95 3nixH1 LYS 401 HB2 -0.08 0.10 0.08 -0.04 1.87 1.93 3nixH1 LYS 401 HB3 -0.06 0.02 -0.01 -0.04 1.79 1.70 3nixH1 LYS 401 HG2 -0.06 0.01 0.01 -0.04 1.46 1.39 3nixH1 LYS 401 HG3 -0.08 -0.08 0.01 -0.04 1.46 1.27 3nixH1 LYS 401 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 3nixH1 LYS 401 HD3 -0.06 0.08 0.04 -0.04 1.68 1.69 3nixH1 LYS 401 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 3nixH1 LYS 401 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 3nixH1 THR 402 H -0.12 0.41 -0.16 -0.55 8.28 7.87 3nixH1 THR 402 HA -0.07 0.05 0.43 -0.75 4.39 4.04 3nixH1 THR 402 HB -0.14 0.02 0.09 -0.04 4.32 4.25 3nixH1 THR 402 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.96 3nixH1 LEU 403 H -0.14 0.74 -0.04 -0.55 8.37 8.37 3nixH1 LEU 403 HA -0.07 0.01 0.45 -0.75 4.35 3.99 3nixH1 LEU 403 HB2 -0.15 0.29 0.22 -0.04 1.64 1.96 3nixH1 LEU 403 HB3 -0.05 0.00 -0.05 -0.04 1.64 1.50 3nixH1 LEU 403 HG -0.34 -0.02 0.00 -0.04 1.64 1.24 3nixH1 LEU 403 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 3nixH1 LEU 403 HD23 -0.17 -0.02 0.00 -0.04 0.89 0.66 3nixH1 ALA 404 H -0.07 0.70 -0.05 -0.55 8.40 8.44 3nixH1 ALA 404 HA -0.02 0.03 0.37 -0.75 4.34 3.98 3nixH1 ALA 404 HB3 -0.05 0.00 0.13 -0.04 1.41 1.45 3nixH1 LYS 405 H -0.04 0.49 -0.30 -0.55 8.42 8.01 3nixH1 LYS 405 HA -0.02 -0.04 0.46 -0.75 4.32 3.96 3nixH1 LYS 405 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 3nixH1 LYS 405 HB3 -0.04 0.18 0.23 -0.04 1.79 2.12 3nixH1 LYS 405 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.31 3nixH1 LYS 405 HG3 -0.02 0.04 -0.23 -0.04 1.46 1.21 3nixH1 LYS 405 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.71 3nixH1 LYS 405 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.61 3nixH1 LYS 405 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3nixH1 LYS 405 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 3nixH1 VAL 406 H -0.03 0.57 -0.02 -0.55 8.24 8.21 3nixH1 VAL 406 HA -0.00 -0.03 0.45 -0.75 4.13 3.79 3nixH1 VAL 406 HB 0.00 0.10 0.20 -0.04 2.12 2.39 3nixH1 VAL 406 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3nixH1 VAL 406 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 3nixH1 ILE 407 H 0.01 0.39 -0.37 -0.55 8.25 7.72 3nixH1 ILE 407 HA 0.03 0.01 0.34 -0.75 4.18 3.81 3nixH1 ILE 407 HB 0.02 0.13 0.17 -0.04 1.89 2.16 3nixH1 ILE 407 HG12 0.06 -0.04 -0.02 -0.04 1.49 1.45 3nixH1 ILE 407 HG13 0.04 0.17 -0.01 -0.04 1.21 1.37 3nixH1 ILE 407 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 3nixH1 ILE 407 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.69 3nixH1 GLN 408 H 0.01 0.45 -0.05 -0.55 8.47 8.33 3nixH1 GLN 408 HA 0.01 -0.03 0.34 -0.75 4.36 3.93 3nixH1 GLN 408 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 3nixH1 GLN 408 HB3 -0.00 0.17 0.19 -0.04 2.02 2.34 3nixH1 GLN 408 HG2 0.00 -0.08 0.15 -0.04 2.40 2.43 3nixH1 GLN 408 HG3 0.00 -0.05 0.07 -0.04 2.39 2.36 3nixH1 GLN 408 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.89 3nixH1 GLN 408 HE22 0.00 0.07 0.04 -0.04 7.69 7.75 3nixH1 GLY 410 HA2 0.01 -0.13 0.31 -0.51 4.01 3.69 3nixH1 GLY 410 HA3 0.02 -0.03 0.23 -0.51 4.01 3.72 3nixH1 GLU 411 H 0.01 0.40 -1.69 -0.55 8.60 6.78 3nixH1 GLU 411 HA 0.01 -0.01 0.59 -0.75 4.29 4.13 3nixH1 GLU 411 HB2 0.01 0.07 0.21 -0.04 2.09 2.35 3nixH1 GLU 411 HB3 0.01 -0.15 0.05 -0.04 1.99 1.86 3nixH1 GLU 411 HG2 0.02 -0.10 -0.01 -0.04 2.34 2.22 3nixH1 GLU 411 HG3 0.02 0.46 -0.02 -0.04 2.34 2.76 3nixH1 GLU 412 H 0.01 0.72 0.28 -0.55 8.60 9.06 3nixH1 GLU 412 HA 0.01 0.01 0.31 -0.75 4.29 3.86