============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 3 1.000 -5.329 59.521 21.404 -99.200 -91.000 PHE 5 1.000 -2.495 59.252 13.125 -99.200 -91.000 TYR 6 0.840 0.050 66.454 14.991 -99.200 -91.000 TYR 17 0.840 -12.207 68.590 4.318 -99.200 -91.000 HIS 23 0.900 5.268 70.586 3.194 -99.200 -91.000 PHE 32 1.000 6.813 71.441 15.182 -99.200 -91.000 PHE 41 1.000 17.245 56.421 11.670 -99.200 -91.000 TYR 43 0.840 12.435 51.932 -0.586 -99.200 -91.000 PHE 45 1.000 16.965 59.017 2.479 -99.200 -91.000 TRP 49 1.040 10.910 68.213 -1.569 -99.200 -91.000 TRP6 49 1.020 10.570 66.892 0.369 -99.200 -91.000 TYR 54 0.840 16.591 69.561 7.636 -99.200 -91.000 PHE 58 1.000 16.741 75.688 12.849 -99.200 -91.000 HIS 67 0.900 22.094 54.901 2.113 -99.200 -91.000 HIS 76 0.900 23.301 56.949 -10.060 -99.200 -91.000 HIS 78 0.900 27.804 57.754 -0.249 -99.200 -91.000 TYR 84 0.840 22.709 69.893 -0.874 -99.200 -91.000 PHE 98 1.000 13.344 39.655 -4.177 -99.200 -91.000 HIS 101 0.900 16.603 52.316 6.773 -99.200 -91.000 HIS 102 0.900 8.580 50.896 3.672 -99.200 -91.000 TYR 110 0.840 14.319 70.209 18.143 -99.200 -91.000 HIS 119 0.900 8.264 60.533 8.366 -99.200 -91.000 HIS 125 0.900 6.277 68.172 -4.673 -99.200 -91.000 TRP 128 1.040 6.901 64.527 2.739 -99.200 -91.000 TRP6 128 1.020 6.584 64.784 5.085 -99.200 -91.000 HIS 129 0.900 1.451 68.314 -4.850 -99.200 -91.000 TRP 136 1.040 3.863 59.603 18.399 -99.200 -91.000 TRP6 136 1.020 6.076 59.269 19.166 -99.200 -91.000 TYR 141 0.840 11.087 62.221 23.958 -99.200 -91.000 HIS 149 0.900 22.588 60.166 41.051 -99.200 -91.000 HIS 157 0.900 9.389 48.841 29.906 -99.200 -91.000 PHE 158 1.000 9.450 55.841 21.632 -99.200 -91.000 TYR 165 0.840 14.662 50.532 14.172 -99.200 -91.000 TYR 169 0.840 19.266 50.881 11.618 -99.200 -91.000 TRP 177 1.040 22.135 60.684 15.377 -99.200 -91.000 TRP6 177 1.020 20.916 62.588 16.053 -99.200 -91.000 HIS 182 0.900 22.103 55.008 26.657 -99.200 -91.000 HIS 184 0.900 18.606 64.577 24.839 -99.200 -91.000 TYR 192 0.840 3.366 49.899 25.352 -99.200 -91.000 PHE 201 1.000 15.457 38.890 14.477 -99.200 -91.000 TRP 209 1.040 13.971 42.385 16.377 -99.200 -91.000 TRP6 209 1.020 14.431 44.621 17.002 -99.200 -91.000 HIS 211 0.900 3.633 37.777 13.015 -99.200 -91.000 PHE 212 1.000 5.680 35.047 16.809 -99.200 -91.000 HIS 221 0.900 2.250 46.189 28.401 -99.200 -91.000 TRP 227 1.040 -14.594 43.823 20.347 -99.200 -91.000 TRP6 227 1.020 -13.826 45.911 21.142 -99.200 -91.000 PHE 233 1.000 -2.804 46.276 2.821 -99.200 -91.000 TRP 246 1.040 2.792 35.669 7.075 -99.200 -91.000 TRP6 246 1.020 1.941 37.850 6.680 -99.200 -91.000 PHE 251 1.000 -0.716 40.731 9.397 -99.200 -91.000 TYR 263 0.840 -14.429 44.798 7.995 -99.200 -91.000 TYR 266 0.840 -3.635 47.900 -2.902 -99.200 -91.000 TYR 279 0.840 -5.408 55.654 -14.816 -99.200 -91.000 TYR 287 0.840 -1.319 43.141 -5.250 -99.200 -91.000 TRP 297 1.040 -5.128 33.584 -1.562 -99.200 -91.000 TRP6 297 1.020 -4.748 34.641 0.517 -99.200 -91.000 HIS 299 0.900 -6.348 40.334 -5.637 -99.200 -91.000 TYR 301 0.840 -9.614 37.631 3.642 -99.200 -91.000 PHE 302 1.000 -6.551 43.628 -1.267 -99.200 -91.000 HIS 303 0.900 -13.266 45.315 3.220 -99.200 -91.000 TRP 305 1.040 -8.147 56.520 0.635 -99.200 -91.000 TRP6 305 1.020 -7.139 56.221 2.752 -99.200 -91.000 HIS 318 0.900 4.136 55.828 1.082 -99.200 -91.000 TYR 322 0.840 -0.899 47.127 9.541 -99.200 -91.000 PHE 329 1.000 -16.202 48.449 11.778 -99.200 -91.000 TRP 334 1.040 -4.955 46.467 19.178 -99.200 -91.000 TRP6 334 1.020 -4.057 46.340 16.997 -99.200 -91.000 PHE 335 1.000 -4.793 54.201 14.177 -99.200 -91.000 TRP 347 1.040 3.282 43.502 9.109 -99.200 -91.000 TRP6 347 1.020 3.268 44.460 11.260 -99.200 -91.000 TYR 362 0.840 17.452 47.732 8.849 -99.200 -91.000 PHE 368 1.000 -0.918 56.579 18.679 -99.200 -91.000 PHE 378 1.000 -6.734 54.811 22.774 -99.200 -91.000 PHE 384 1.000 -7.625 63.239 11.263 -99.200 -91.000 PHE 387 1.000 -5.663 57.047 17.209 -99.200 -91.000 TYR 391 0.840 -8.448 53.916 7.826 -99.200 -91.000 TYR 398 0.840 -11.108 46.288 -3.903 -99.200 -91.000 TRP 405 1.040 -2.190 50.931 -8.655 -99.200 -91.000 TRP6 405 1.020 -2.656 51.919 -10.747 -99.200 -91.000 TRP 407 1.040 4.069 48.342 -9.653 -99.200 -91.000 TRP6 407 1.020 5.884 49.747 -9.062 -99.200 -91.000 TYR 411 0.840 -4.734 49.926 -14.428 -99.200 -91.000 HIS 418 0.900 -4.353 65.567 -12.964 -99.200 -91.000 TRP 422 1.040 -0.255 53.022 -14.968 -99.200 -91.000 TRP6 422 1.020 1.211 54.613 -14.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nopA1 ASN 162 HA -0.11 0.02 0.28 -0.75 4.76 4.20 1nopA1 ASN 162 HB2 -0.07 0.02 0.11 -0.04 2.88 2.90 1nopA1 ASN 162 HB3 -0.05 0.01 0.14 -0.04 2.79 2.85 1nopA1 ASN 162 HD21 -0.29 0.05 0.07 -0.04 7.03 6.82 1nopA1 ASN 162 HD22 -0.16 0.07 0.05 -0.04 7.74 7.66 1nopA1 PRO 163 HA -0.12 0.14 0.48 -0.51 4.44 4.43 1nopA1 PRO 163 HB2 -0.39 0.03 0.03 -0.04 2.28 1.91 1nopA1 PRO 163 HB3 -0.22 0.02 0.10 -0.04 2.02 1.88 1nopA1 PRO 163 HG2 -1.92 -0.00 -0.05 -0.04 2.03 0.01 1nopA1 PRO 163 HG3 -0.51 0.08 0.05 -0.04 2.03 1.60 1nopA1 PRO 163 HD2 -0.33 0.04 0.19 -0.04 3.68 3.55 1nopA1 PRO 163 HD3 -0.22 0.17 0.18 -0.04 3.65 3.75 1nopA1 PHE 164 H -0.20 0.02 -0.31 -0.55 8.34 7.29 1nopA1 PHE 164 HA 0.26 0.18 0.51 -0.75 4.62 4.81 1nopA1 PHE 164 HB2 -0.33 -0.01 0.07 -0.04 3.15 2.84 1nopA1 PHE 164 HB3 -0.47 -0.00 -0.04 -0.04 3.06 2.50 1nopA1 PHE 164 HD2 -0.24 0.03 -0.09 -0.04 7.28 6.94 1nopA1 PHE 164 HE2 -0.57 0.02 -0.24 -0.04 7.38 6.55 1nopA1 PHE 164 HZ -0.49 0.01 -0.29 -0.04 7.32 6.51 1nopA1 GLN 165 H 0.04 0.07 -0.07 -0.55 8.47 7.96 1nopA1 GLN 165 HA -0.08 0.03 0.26 -0.75 4.36 3.82 1nopA1 GLN 165 HB2 0.20 0.16 -0.03 -0.04 2.15 2.44 1nopA1 GLN 165 HB3 0.09 -0.05 0.25 -0.04 2.02 2.27 1nopA1 GLN 165 HG2 0.08 0.03 -0.30 -0.04 2.40 2.17 1nopA1 GLN 165 HG3 0.01 0.03 -0.10 -0.04 2.39 2.29 1nopA1 GLN 165 HE21 0.03 -0.09 0.03 -0.04 6.97 6.90 1nopA1 GLN 165 HE22 -0.00 0.44 0.08 -0.04 7.69 8.17 1nopA1 PHE 166 H 0.02 -0.00 -0.25 -0.55 8.34 7.55 1nopA1 PHE 166 HA 0.34 0.31 0.98 -0.75 4.62 5.49 1nopA1 PHE 166 HB2 0.05 0.02 -0.06 -0.04 3.15 3.13 1nopA1 PHE 166 HB3 -0.42 -0.06 0.05 -0.04 3.06 2.59 1nopA1 PHE 166 HD2 0.02 0.05 -0.04 -0.04 7.28 7.28 1nopA1 PHE 166 HE2 0.26 0.00 -0.03 -0.04 7.38 7.57 1nopA1 PHE 166 HZ 0.33 -0.08 -0.08 -0.04 7.32 7.45 1nopA1 TYR 167 H -0.01 0.66 0.39 -0.55 8.29 8.77 1nopA1 TYR 167 HA -0.13 0.22 0.96 -0.75 4.56 4.85 1nopA1 TYR 167 HB2 0.01 -0.09 -0.08 -0.04 3.06 2.85 1nopA1 TYR 167 HB3 0.01 0.09 0.06 -0.04 2.98 3.10 1nopA1 TYR 167 HD2 0.05 0.22 -0.15 -0.04 7.15 7.23 1nopA1 TYR 167 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1nopA1 LEU 168 H 0.11 0.24 0.21 -0.55 8.37 8.38 1nopA1 LEU 168 HA -0.06 0.34 1.03 -0.75 4.35 4.90 1nopA1 LEU 168 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 1nopA1 LEU 168 HB3 -0.07 0.06 0.14 -0.04 1.64 1.72 1nopA1 LEU 168 HG -0.28 -0.04 -0.09 -0.04 1.64 1.18 1nopA1 LEU 168 HD13 -0.76 -0.00 -0.01 -0.04 0.93 0.11 1nopA1 LEU 168 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 1nopA1 THR 169 H -0.02 0.22 0.14 -0.55 8.28 8.07 1nopA1 THR 169 HA 0.13 0.33 0.73 -0.75 4.39 4.82 1nopA1 THR 169 HB 0.16 0.06 0.12 -0.04 4.32 4.62 1nopA1 THR 169 HG23 -0.33 -0.01 -0.04 -0.04 1.22 0.79 1nopA1 ARG 170 H 0.22 0.15 -0.11 -0.55 8.46 8.17 1nopA1 ARG 170 HA 0.10 0.06 0.41 -0.75 4.34 4.15 1nopA1 ARG 170 HB2 0.28 -0.06 0.02 -0.04 1.90 2.10 1nopA1 ARG 170 HB3 0.11 0.01 -0.15 -0.04 1.80 1.72 1nopA1 ARG 170 HG2 0.10 0.13 -0.11 -0.04 1.67 1.74 1nopA1 ARG 170 HG3 0.16 -0.12 -0.34 -0.04 1.67 1.33 1nopA1 ARG 170 HD2 0.03 -0.08 -0.04 -0.04 3.22 3.09 1nopA1 ARG 170 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 1nopA1 VAL 171 H 0.05 0.15 0.09 -0.55 8.24 7.98 1nopA1 VAL 171 HA -0.01 0.41 0.88 -0.75 4.13 4.65 1nopA1 VAL 171 HB 0.01 -0.04 0.02 -0.04 2.12 2.07 1nopA1 VAL 171 HG13 -0.05 -0.06 -0.24 -0.04 0.97 0.59 1nopA1 VAL 171 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.65 1nopA1 SER 172 H -0.16 0.68 0.19 -0.55 8.46 8.62 1nopA1 SER 172 HA -0.03 0.02 0.66 -0.75 4.49 4.39 1nopA1 SER 172 HB2 -0.69 0.01 0.06 -0.04 3.95 3.29 1nopA1 SER 172 HB3 -0.10 -0.03 -0.08 -0.04 3.93 3.68 1nopA1 GLY 173 H -0.00 0.17 0.18 -0.55 8.43 8.23 1nopA1 GLY 173 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 1nopA1 GLY 173 HA3 -0.01 0.15 0.60 -0.51 4.01 4.23 1nopA1 VAL 174 H 0.02 0.26 -0.12 -0.55 8.24 7.85 1nopA1 VAL 174 HA 0.06 0.17 0.76 -0.75 4.13 4.37 1nopA1 VAL 174 HB 0.16 -0.08 0.17 -0.04 2.12 2.33 1nopA1 VAL 174 HG13 -0.02 0.04 -0.09 -0.04 0.97 0.86 1nopA1 VAL 174 HG23 0.08 0.08 -0.10 -0.04 0.95 0.97 1nopA1 LYS 175 H 0.18 0.11 0.11 -0.55 8.42 8.27 1nopA1 LYS 175 HA 0.03 0.12 0.47 -0.75 4.32 4.19 1nopA1 LYS 175 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.93 1nopA1 LYS 175 HB3 -0.06 -0.03 0.10 -0.04 1.79 1.76 1nopA1 LYS 175 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 1nopA1 LYS 175 HG3 0.10 0.01 0.09 -0.04 1.46 1.62 1nopA1 LYS 175 HD2 0.05 0.02 0.03 -0.04 1.69 1.75 1nopA1 LYS 175 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1nopA1 LYS 175 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.89 1nopA1 LYS 175 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1nopA1 PRO 176 HA 0.02 0.14 0.42 -0.51 4.44 4.50 1nopA1 PRO 176 HB2 -0.02 0.06 -0.03 -0.04 2.28 2.25 1nopA1 PRO 176 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 1nopA1 PRO 176 HG2 -0.04 -0.02 0.11 -0.04 2.03 2.04 1nopA1 PRO 176 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1nopA1 PRO 176 HD2 -0.01 0.05 0.26 -0.04 3.68 3.93 1nopA1 PRO 176 HD3 0.00 0.19 0.20 -0.04 3.65 4.01 1nopA1 LYS 177 H -0.12 0.09 -0.21 -0.55 8.42 7.63 1nopA1 LYS 177 HA -0.08 0.09 0.45 -0.75 4.32 4.03 1nopA1 LYS 177 HB2 -0.21 0.06 0.06 -0.04 1.87 1.74 1nopA1 LYS 177 HB3 -0.16 -0.02 0.08 -0.04 1.79 1.65 1nopA1 LYS 177 HG2 -0.42 -0.12 -0.05 -0.04 1.46 0.83 1nopA1 LYS 177 HG3 -1.05 0.10 -0.21 -0.04 1.46 0.26 1nopA1 LYS 177 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.41 1nopA1 LYS 177 HD3 -0.24 -0.03 -0.01 -0.04 1.68 1.36 1nopA1 LYS 177 HE2 -1.18 0.04 -0.07 -0.04 2.99 1.73 1nopA1 LYS 177 HE3 -0.25 0.03 -0.04 -0.04 2.99 2.69 1nopA1 TYR 178 H -0.04 0.40 -0.43 -0.55 8.29 7.67 1nopA1 TYR 178 HA 0.04 0.14 0.56 -0.75 4.56 4.55 1nopA1 TYR 178 HB2 0.01 0.09 0.04 -0.04 3.06 3.16 1nopA1 TYR 178 HB3 0.01 0.16 0.07 -0.04 2.98 3.18 1nopA1 TYR 178 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 1nopA1 TYR 178 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1nopA1 ASN 179 H 0.08 0.29 -0.23 -0.55 8.53 8.12 1nopA1 ASN 179 HA 0.11 0.20 0.83 -0.75 4.76 5.14 1nopA1 ASN 179 HB2 0.06 0.01 0.09 -0.04 2.88 3.00 1nopA1 ASN 179 HB3 0.07 -0.03 0.12 -0.04 2.79 2.90 1nopA1 ASN 179 HD21 0.05 0.66 0.13 -0.04 7.03 7.82 1nopA1 ASN 179 HD22 0.05 -0.06 -0.04 -0.04 7.74 7.65 1nopA1 SER 180 H 0.07 0.22 -0.37 -0.55 8.46 7.83 1nopA1 SER 180 HA 0.04 0.03 0.23 -0.75 4.49 4.03 1nopA1 SER 180 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 1nopA1 SER 180 HB3 0.01 -0.02 0.13 -0.04 3.93 4.00 1nopA1 GLY 181 H 0.11 0.12 -0.12 -0.55 8.43 7.99 1nopA1 GLY 181 HA2 0.12 0.14 0.69 -0.51 4.01 4.45 1nopA1 GLY 181 HA3 0.11 0.01 0.32 -0.51 4.01 3.94 1nopA1 ALA 182 H 0.12 0.37 -0.65 -0.55 8.40 7.69 1nopA1 ALA 182 HA 0.18 0.23 0.81 -0.75 4.34 4.80 1nopA1 ALA 182 HB3 0.11 -0.01 -0.25 -0.04 1.41 1.22 1nopA1 LEU 183 H 0.11 0.58 0.25 -0.55 8.37 8.77 1nopA1 LEU 183 HA 0.06 0.16 0.99 -0.75 4.35 4.80 1nopA1 LEU 183 HB2 -0.00 -0.03 -0.08 -0.04 1.64 1.49 1nopA1 LEU 183 HB3 -0.07 0.00 -0.08 -0.04 1.64 1.46 1nopA1 LEU 183 HG -0.18 0.06 -0.37 -0.04 1.64 1.11 1nopA1 LEU 183 HD13 -0.67 -0.00 -0.17 -0.04 0.93 0.04 1nopA1 LEU 183 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.65 1nopA1 HIS 184 H 0.13 0.16 0.17 -0.55 8.41 8.32 1nopA1 HIS 184 HA 0.24 0.21 0.88 -0.75 4.63 5.21 1nopA1 HIS 184 HB2 0.06 0.10 0.10 -0.04 3.26 3.48 1nopA1 HIS 184 HB3 -0.04 -0.11 0.10 -0.04 3.20 3.11 1nopA1 HIS 184 HD2 0.21 0.19 0.13 -0.04 6.97 7.46 1nopA1 HIS 184 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1nopA1 ILE 185 H -1.06 0.20 0.12 -0.55 8.25 6.96 1nopA1 ILE 185 HA -0.57 0.11 0.42 -0.75 4.18 3.38 1nopA1 ILE 185 HB -2.56 0.04 0.05 -0.04 1.89 -0.63 1nopA1 ILE 185 HG12 -0.70 0.07 -0.26 -0.04 1.49 0.56 1nopA1 ILE 185 HG13 -0.64 0.01 -0.05 -0.04 1.21 0.49 1nopA1 ILE 185 HG23 -1.16 0.01 -0.00 -0.04 0.93 -0.27 1nopA1 ILE 185 HD13 -0.60 0.00 -0.11 -0.04 0.88 0.13 1nopA1 LYS 186 H -0.11 0.04 -0.15 -0.55 8.42 7.65 1nopA1 LYS 186 HA -0.24 0.37 0.45 -0.75 4.32 4.14 1nopA1 LYS 186 HB2 0.08 -0.12 0.04 -0.04 1.87 1.84 1nopA1 LYS 186 HB3 -0.07 0.01 -0.06 -0.04 1.79 1.63 1nopA1 LYS 186 HG2 -0.14 0.24 0.03 -0.04 1.46 1.54 1nopA1 LYS 186 HG3 -0.14 -0.10 0.05 -0.04 1.46 1.23 1nopA1 LYS 186 HD2 -0.06 -0.07 -0.01 -0.04 1.69 1.51 1nopA1 LYS 186 HD3 -0.07 0.00 -0.02 -0.04 1.68 1.55 1nopA1 LYS 186 HE2 -0.14 0.00 -0.06 -0.04 2.99 2.75 1nopA1 LYS 186 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.80 1nopA1 ASP 187 H -0.07 0.04 -0.34 -0.55 8.40 7.48 1nopA1 ASP 187 HA -0.11 0.02 0.45 -0.75 4.63 4.24 1nopA1 ASP 187 HB2 -0.11 0.16 0.14 -0.04 2.71 2.86 1nopA1 ASP 187 HB3 -0.06 0.06 0.01 -0.04 2.70 2.67 1nopA1 ILE 188 H -0.37 0.31 -0.15 -0.55 8.25 7.49 1nopA1 ILE 188 HA -1.29 0.06 0.29 -0.75 4.18 2.49 1nopA1 ILE 188 HB -0.36 0.06 0.04 -0.04 1.89 1.59 1nopA1 ILE 188 HG12 -0.24 0.02 -0.12 -0.04 1.49 1.11 1nopA1 ILE 188 HG13 -0.25 0.05 -0.09 -0.04 1.21 0.88 1nopA1 ILE 188 HG23 -0.24 -0.01 -0.15 -0.04 0.93 0.50 1nopA1 ILE 188 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.59 1nopA1 LEU 189 H -0.38 0.35 -0.37 -0.55 8.37 7.43 1nopA1 LEU 189 HA -0.18 0.10 0.47 -0.75 4.35 3.98 1nopA1 LEU 189 HB2 -0.35 0.16 0.01 -0.04 1.64 1.42 1nopA1 LEU 189 HB3 -0.35 -0.08 0.06 -0.04 1.64 1.22 1nopA1 LEU 189 HG -0.47 0.05 -0.13 -0.04 1.64 1.04 1nopA1 LEU 189 HD13 -1.13 -0.02 -0.30 -0.04 0.93 -0.56 1nopA1 LEU 189 HD23 -0.41 -0.00 -0.19 -0.04 0.89 0.25 1nopA1 SER 190 H -0.25 0.23 -0.45 -0.55 8.46 7.44 1nopA1 SER 190 HA 0.00 0.03 0.37 -0.75 4.49 4.15 1nopA1 SER 190 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 1nopA1 SER 190 HB3 -0.05 0.33 0.19 -0.04 3.93 4.36 1nopA1 PRO 191 HA 0.39 0.30 0.51 -0.51 4.44 5.13 1nopA1 PRO 191 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.25 1nopA1 PRO 191 HB3 0.07 0.01 0.10 -0.04 2.02 2.15 1nopA1 PRO 191 HG2 -0.14 -0.01 0.10 -0.04 2.03 1.93 1nopA1 PRO 191 HG3 -0.41 0.04 0.13 -0.04 2.03 1.75 1nopA1 PRO 191 HD2 -0.01 0.05 0.22 -0.04 3.68 3.89 1nopA1 PRO 191 HD3 -0.05 0.17 0.26 -0.04 3.65 3.98 1nopA1 LEU 192 H 0.09 0.08 -0.31 -0.55 8.37 7.68 1nopA1 LEU 192 HA 0.00 0.04 0.41 -0.75 4.35 4.04 1nopA1 LEU 192 HB2 0.14 0.06 -0.01 -0.04 1.64 1.79 1nopA1 LEU 192 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 1nopA1 LEU 192 HG 0.03 -0.06 0.02 -0.04 1.64 1.59 1nopA1 LEU 192 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 1nopA1 LEU 192 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1nopA1 PHE 193 H 0.27 0.51 -0.44 -0.55 8.34 8.13 1nopA1 PHE 193 HA -0.15 0.06 0.54 -0.75 4.62 4.32 1nopA1 PHE 193 HB2 -0.07 0.26 -0.04 -0.04 3.15 3.25 1nopA1 PHE 193 HB3 -0.10 -0.06 0.02 -0.04 3.06 2.88 1nopA1 PHE 193 HD2 -0.07 -0.11 -0.07 -0.04 7.28 6.99 1nopA1 PHE 193 HE2 -0.12 -0.07 -0.08 -0.04 7.38 7.07 1nopA1 PHE 193 HZ -0.18 -0.05 -0.14 -0.04 7.32 6.91 1nopA1 GLY 194 H -0.11 0.38 -0.39 -0.55 8.43 7.77 1nopA1 GLY 194 HA2 -0.32 -0.05 0.23 -0.51 4.01 3.36 1nopA1 GLY 194 HA3 -1.27 0.13 0.59 -0.51 4.01 2.95 1nopA1 THR 195 H -0.11 0.00 0.10 -0.55 8.28 7.73 1nopA1 THR 195 HA 0.10 0.17 0.72 -0.75 4.39 4.63 1nopA1 THR 195 HB 0.06 -0.20 0.28 -0.04 4.32 4.42 1nopA1 THR 195 HG23 0.16 0.04 -0.01 -0.04 1.22 1.37 1nopA1 LEU 196 H -1.08 0.23 0.13 -0.55 8.37 7.11 1nopA1 LEU 196 HA 0.09 0.11 0.24 -0.75 4.35 4.04 1nopA1 LEU 196 HB2 -0.57 0.10 0.03 -0.04 1.64 1.15 1nopA1 LEU 196 HB3 -1.19 -0.04 0.04 -0.04 1.64 0.41 1nopA1 LEU 196 HG -0.05 -0.03 -0.24 -0.04 1.64 1.27 1nopA1 LEU 196 HD13 -0.01 0.07 -0.07 -0.04 0.93 0.87 1nopA1 LEU 196 HD23 0.19 0.02 -0.12 -0.04 0.89 0.94 1nopA1 VAL 197 H -0.01 0.58 0.43 -0.55 8.24 8.69 1nopA1 VAL 197 HA 0.01 0.12 0.89 -0.75 4.13 4.40 1nopA1 VAL 197 HB 0.02 0.03 -0.10 -0.04 2.12 2.03 1nopA1 VAL 197 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1nopA1 VAL 197 HG23 0.04 0.02 -0.15 -0.04 0.95 0.81 1nopA1 SER 198 H 0.05 0.34 0.36 -0.55 8.46 8.67 1nopA1 SER 198 HA 0.11 0.32 0.62 -0.75 4.49 4.79 1nopA1 SER 198 HB2 0.02 0.03 -0.24 -0.04 3.95 3.71 1nopA1 SER 198 HB3 0.09 -0.10 -0.05 -0.04 3.93 3.82 1nopA1 SER 199 H 0.25 0.53 0.29 -0.55 8.46 8.99 1nopA1 SER 199 HA 0.12 0.28 1.04 -0.75 4.49 5.18 1nopA1 SER 199 HB2 0.08 0.05 0.10 -0.04 3.95 4.14 1nopA1 SER 199 HB3 0.16 -0.01 -0.23 -0.04 3.93 3.81 1nopA1 ALA 200 H -0.44 0.54 0.42 -0.55 8.40 8.37 1nopA1 ALA 200 HA -0.19 0.14 1.03 -0.75 4.34 4.57 1nopA1 ALA 200 HB3 -0.90 -0.03 0.06 -0.04 1.41 0.50 1nopA1 GLN 201 H -0.08 0.85 0.32 -0.55 8.47 9.01 1nopA1 GLN 201 HA 0.21 0.25 1.12 -0.75 4.36 5.19 1nopA1 GLN 201 HB2 0.22 -0.01 0.16 -0.04 2.15 2.48 1nopA1 GLN 201 HB3 0.32 -0.02 -0.01 -0.04 2.02 2.27 1nopA1 GLN 201 HG2 0.15 -0.03 -0.41 -0.04 2.40 2.07 1nopA1 GLN 201 HG3 0.24 -0.02 -0.13 -0.04 2.39 2.43 1nopA1 GLN 201 HE21 -0.03 -0.01 -0.11 -0.04 6.97 6.78 1nopA1 GLN 201 HE22 0.13 0.02 -0.14 -0.04 7.69 7.66 1nopA1 PHE 202 H 0.59 0.78 0.31 -0.55 8.34 9.46 1nopA1 PHE 202 HA 0.30 0.10 0.90 -0.75 4.62 5.16 1nopA1 PHE 202 HB2 0.16 -0.16 0.12 -0.04 3.15 3.23 1nopA1 PHE 202 HB3 0.37 0.06 -0.03 -0.04 3.06 3.42 1nopA1 PHE 202 HD2 0.18 0.11 -0.10 -0.04 7.28 7.43 1nopA1 PHE 202 HE2 -0.42 -0.01 -0.11 -0.04 7.38 6.80 1nopA1 PHE 202 HZ -0.21 -0.02 -0.09 -0.04 7.32 6.96 1nopA1 ASN 203 H 0.60 0.64 0.39 -0.55 8.53 9.62 1nopA1 ASN 203 HA 0.11 0.37 0.36 -0.75 4.76 4.85 1nopA1 ASN 203 HB2 -0.23 0.02 -0.44 -0.04 2.88 2.18 1nopA1 ASN 203 HB3 -0.96 -0.08 -0.13 -0.04 2.79 1.58 1nopA1 ASN 203 HD21 0.12 0.54 0.16 -0.04 7.03 7.81 1nopA1 ASN 203 HD22 0.15 0.00 -0.00 -0.04 7.74 7.85 1nopA1 TYR 204 H 0.05 0.05 0.14 -0.55 8.29 7.98 1nopA1 TYR 204 HA 0.25 0.21 0.97 -0.75 4.56 5.23 1nopA1 TYR 204 HB2 0.07 0.13 0.08 -0.04 3.06 3.30 1nopA1 TYR 204 HB3 0.02 -0.09 0.21 -0.04 2.98 3.07 1nopA1 TYR 204 HD2 0.20 0.02 0.04 -0.04 7.15 7.38 1nopA1 TYR 204 HE2 0.15 -0.01 -0.03 -0.04 6.85 6.92 1nopA1 CYS 205 H -0.07 0.10 0.18 -0.55 8.50 8.16 1nopA1 CYS 205 HA -0.04 0.19 0.97 -0.75 4.58 4.94 1nopA1 CYS 205 HB2 -0.11 -0.05 0.02 -0.04 2.97 2.78 1nopA1 CYS 205 HB3 -0.08 0.03 -0.06 -0.04 2.97 2.83 1nopA1 PHE 206 H 0.22 0.22 0.15 -0.55 8.34 8.38 1nopA1 PHE 206 HA 0.10 0.29 0.94 -0.75 4.62 5.19 1nopA1 PHE 206 HB2 0.02 -0.04 -0.02 -0.04 3.15 3.06 1nopA1 PHE 206 HB3 0.07 0.02 -0.10 -0.04 3.06 3.00 1nopA1 PHE 206 HD2 0.07 -0.02 -0.19 -0.04 7.28 7.11 1nopA1 PHE 206 HE2 0.15 0.13 -0.22 -0.04 7.38 7.40 1nopA1 PHE 206 HZ 0.14 0.17 -0.08 -0.04 7.32 7.51 1nopA1 ASP 207 H 0.25 0.69 0.19 -0.55 8.40 8.98 1nopA1 ASP 207 HA 0.14 0.14 0.71 -0.75 4.63 4.86 1nopA1 ASP 207 HB2 0.05 0.05 0.09 -0.04 2.71 2.86 1nopA1 ASP 207 HB3 0.15 0.03 0.28 -0.04 2.70 3.12 1nopA1 VAL 208 H 0.13 0.23 -0.01 -0.55 8.24 8.03 1nopA1 VAL 208 HA 0.09 0.09 0.11 -0.75 4.13 3.67 1nopA1 VAL 208 HB 0.08 0.07 -0.05 -0.04 2.12 2.18 1nopA1 VAL 208 HG13 -0.20 0.03 -0.08 -0.04 0.97 0.68 1nopA1 VAL 208 HG23 0.00 0.01 -0.09 -0.04 0.95 0.84 1nopA1 ASP 209 H 0.13 0.04 -0.14 -0.55 8.40 7.89 1nopA1 ASP 209 HA 0.07 0.16 0.34 -0.75 4.63 4.45 1nopA1 ASP 209 HB2 0.15 -0.10 0.05 -0.04 2.71 2.77 1nopA1 ASP 209 HB3 0.15 0.06 -0.01 -0.04 2.70 2.85 1nopA1 TRP 210 H 0.30 0.01 -0.21 -0.55 7.97 7.53 1nopA1 TRP 210 HA 0.02 0.08 0.41 -0.75 4.62 4.37 1nopA1 TRP 210 HB2 0.04 -0.06 0.07 -0.04 3.23 3.25 1nopA1 TRP 210 HB3 0.04 0.08 0.10 -0.04 3.23 3.41 1nopA1 TRP 210 HD1 0.08 0.02 -0.02 -0.04 7.22 7.26 1nopA1 TRP 210 HE1 0.21 0.06 -0.07 -0.04 10.20 10.36 1nopA1 TRP 210 HE3 0.00 0.13 -0.34 -0.04 7.59 7.33 1nopA1 TRP 210 HZ2 -0.34 0.03 -0.11 -0.04 7.44 6.98 1nopA1 TRP 210 HZ3 -0.13 0.01 -0.24 -0.04 7.13 6.73 1nopA1 TRP 210 HH2 -1.45 0.05 -0.14 -0.04 7.19 5.61 1nopA1 LEU 211 H 0.33 0.60 -0.12 -0.55 8.37 8.64 1nopA1 LEU 211 HA -0.32 -0.02 0.28 -0.75 4.35 3.55 1nopA1 LEU 211 HB2 0.34 -0.05 -0.00 -0.04 1.64 1.89 1nopA1 LEU 211 HB3 0.11 0.09 0.06 -0.04 1.64 1.86 1nopA1 LEU 211 HG 0.12 0.08 -0.34 -0.04 1.64 1.47 1nopA1 LEU 211 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.93 1nopA1 LEU 211 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.98 1nopA1 VAL 212 H -0.15 0.54 -0.17 -0.55 8.24 7.91 1nopA1 VAL 212 HA -0.17 0.07 0.26 -0.75 4.13 3.53 1nopA1 VAL 212 HB -0.40 0.03 0.12 -0.04 2.12 1.84 1nopA1 VAL 212 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.73 1nopA1 VAL 212 HG23 -0.70 0.01 0.01 -0.04 0.95 0.24 1nopA1 LYS 213 H -0.18 0.27 -0.42 -0.55 8.42 7.53 1nopA1 LYS 213 HA -0.08 0.08 0.38 -0.75 4.32 3.95 1nopA1 LYS 213 HB2 -0.22 0.10 0.08 -0.04 1.87 1.79 1nopA1 LYS 213 HB3 -0.13 -0.08 0.05 -0.04 1.79 1.60 1nopA1 LYS 213 HG2 -0.01 -0.08 -0.01 -0.04 1.46 1.32 1nopA1 LYS 213 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.33 1nopA1 LYS 213 HD2 -0.00 0.02 -0.16 -0.04 1.69 1.50 1nopA1 LYS 213 HD3 -0.05 0.07 0.01 -0.04 1.68 1.67 1nopA1 LYS 213 HE2 0.07 -0.09 -0.02 -0.04 2.99 2.90 1nopA1 LYS 213 HE3 0.10 -0.03 -0.03 -0.04 2.99 2.98 1nopA1 GLN 214 H -0.38 0.37 -0.39 -0.55 8.47 7.53 1nopA1 GLN 214 HA -0.38 -0.02 0.45 -0.75 4.36 3.65 1nopA1 GLN 214 HB2 -0.61 0.14 -0.07 -0.04 2.15 1.58 1nopA1 GLN 214 HB3 -0.67 -0.18 -0.12 -0.04 2.02 1.00 1nopA1 GLN 214 HG2 -1.58 0.20 -0.05 -0.04 2.40 0.93 1nopA1 GLN 214 HG3 -2.01 -0.14 -0.12 -0.04 2.39 0.08 1nopA1 GLN 214 HE21 -0.73 -0.10 -0.12 -0.04 6.97 5.98 1nopA1 GLN 214 HE22 -1.55 0.64 -0.01 -0.04 7.69 6.72 1nopA1 TYR 215 H 0.12 0.23 -0.36 -0.55 8.29 7.72 1nopA1 TYR 215 HA -0.06 0.07 0.48 -0.75 4.56 4.29 1nopA1 TYR 215 HB2 -0.07 0.20 -0.00 -0.04 3.06 3.15 1nopA1 TYR 215 HB3 0.05 -0.01 -0.20 -0.04 2.98 2.78 1nopA1 TYR 215 HD2 -0.04 0.08 -0.08 -0.04 7.15 7.07 1nopA1 TYR 215 HE2 -0.04 -0.06 -0.16 -0.04 6.85 6.55 1nopA1 PRO 216 HA -0.08 0.14 0.53 -0.51 4.44 4.53 1nopA1 PRO 216 HB2 -0.39 -0.17 0.04 -0.04 2.28 1.72 1nopA1 PRO 216 HB3 -0.17 -0.01 0.13 -0.04 2.02 1.93 1nopA1 PRO 216 HG2 -0.02 0.09 0.07 -0.04 2.03 2.13 1nopA1 PRO 216 HG3 -0.06 0.04 -0.01 -0.04 2.03 1.96 1nopA1 PRO 216 HD2 0.31 0.07 0.14 -0.04 3.68 4.16 1nopA1 PRO 216 HD3 -0.03 0.20 0.07 -0.04 3.65 3.85 1nopA1 PRO 217 HA -0.03 0.12 0.42 -0.51 4.44 4.44 1nopA1 PRO 217 HB2 -0.07 -0.04 0.05 -0.04 2.28 2.17 1nopA1 PRO 217 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 1nopA1 PRO 217 HG2 -0.06 0.00 0.10 -0.04 2.03 2.02 1nopA1 PRO 217 HG3 -0.04 0.07 0.10 -0.04 2.03 2.11 1nopA1 PRO 217 HD2 -0.09 0.05 0.24 -0.04 3.68 3.84 1nopA1 PRO 217 HD3 -0.06 0.30 0.19 -0.04 3.65 4.04 1nopA1 GLU 218 H -0.20 0.09 -0.19 -0.55 8.60 7.76 1nopA1 GLU 218 HA -0.06 0.06 0.46 -0.75 4.29 4.00 1nopA1 GLU 218 HB2 -0.17 0.04 0.05 -0.04 2.09 1.97 1nopA1 GLU 218 HB3 -0.16 -0.03 0.08 -0.04 1.99 1.84 1nopA1 GLU 218 HG2 -1.14 0.06 -0.03 -0.04 2.34 1.20 1nopA1 GLU 218 HG3 -0.56 0.02 0.01 -0.04 2.34 1.76 1nopA1 PHE 219 H -0.12 0.41 -0.37 -0.55 8.34 7.71 1nopA1 PHE 219 HA 0.05 0.17 0.70 -0.75 4.62 4.79 1nopA1 PHE 219 HB2 0.16 0.10 0.01 -0.04 3.15 3.38 1nopA1 PHE 219 HB3 0.17 -0.01 0.06 -0.04 3.06 3.24 1nopA1 PHE 219 HD2 0.07 0.16 -0.12 -0.04 7.28 7.35 1nopA1 PHE 219 HE2 0.04 0.07 -0.06 -0.04 7.38 7.39 1nopA1 PHE 219 HZ 0.03 0.02 0.13 -0.04 7.32 7.46 1nopA1 ARG 220 H 0.07 0.32 -0.27 -0.55 8.46 8.03 1nopA1 ARG 220 HA -0.05 0.10 0.11 -0.75 4.34 3.74 1nopA1 ARG 220 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1nopA1 ARG 220 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.71 1nopA1 ARG 220 HG2 0.04 0.16 -0.12 -0.04 1.67 1.71 1nopA1 ARG 220 HG3 0.03 0.04 -0.32 -0.04 1.67 1.37 1nopA1 ARG 220 HD2 0.00 -0.13 -0.05 -0.04 3.22 3.01 1nopA1 ARG 220 HD3 -0.01 -0.04 -0.13 -0.04 3.22 3.00 1nopA1 LYS 221 H 0.06 0.10 -0.47 -0.55 8.42 7.55 1nopA1 LYS 221 HA 0.01 0.13 0.71 -0.75 4.32 4.42 1nopA1 LYS 221 HB2 0.04 0.04 -0.01 -0.04 1.87 1.89 1nopA1 LYS 221 HB3 0.03 -0.05 0.08 -0.04 1.79 1.80 1nopA1 LYS 221 HG2 0.03 0.01 -0.10 -0.04 1.46 1.36 1nopA1 LYS 221 HG3 0.03 -0.00 -0.14 -0.04 1.46 1.30 1nopA1 LYS 221 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1nopA1 LYS 221 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1nopA1 LYS 221 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1nopA1 LYS 221 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 1nopA1 LYS 222 H 0.05 0.28 -0.24 -0.55 8.42 7.95 1nopA1 LYS 222 HA 0.03 0.03 0.52 -0.75 4.32 4.15 1nopA1 LYS 222 HB2 0.04 0.05 -0.07 -0.04 1.87 1.85 1nopA1 LYS 222 HB3 0.04 0.20 -0.08 -0.04 1.79 1.91 1nopA1 LYS 222 HG2 0.15 -0.13 0.04 -0.04 1.46 1.47 1nopA1 LYS 222 HG3 0.11 0.00 -0.07 -0.04 1.46 1.45 1nopA1 LYS 222 HD2 0.05 0.08 0.09 -0.04 1.69 1.87 1nopA1 LYS 222 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.63 1nopA1 LYS 222 HE2 0.13 -0.06 0.01 -0.04 2.99 3.03 1nopA1 LYS 222 HE3 0.23 0.04 0.02 -0.04 2.99 3.24 1nopA1 PRO 223 HA 0.01 0.28 0.52 -0.51 4.44 4.73 1nopA1 PRO 223 HB2 0.07 -0.11 0.13 -0.04 2.28 2.32 1nopA1 PRO 223 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1nopA1 PRO 223 HG2 0.01 -0.03 0.15 -0.04 2.03 2.12 1nopA1 PRO 223 HG3 0.02 0.01 0.15 -0.04 2.03 2.17 1nopA1 PRO 223 HD2 0.03 0.44 0.39 -0.04 3.68 4.50 1nopA1 PRO 223 HD3 0.02 0.07 0.32 -0.04 3.65 4.02 1nopA1 ILE 224 H -0.01 0.62 0.37 -0.55 8.25 8.69 1nopA1 ILE 224 HA 0.05 0.23 0.93 -0.75 4.18 4.64 1nopA1 ILE 224 HB -0.11 -0.06 0.03 -0.04 1.89 1.71 1nopA1 ILE 224 HG12 -0.24 -0.03 -0.14 -0.04 1.49 1.03 1nopA1 ILE 224 HG13 -0.19 0.24 -0.55 -0.04 1.21 0.67 1nopA1 ILE 224 HG23 -0.01 -0.04 -0.23 -0.04 0.93 0.60 1nopA1 ILE 224 HD13 -0.65 -0.02 -0.13 -0.04 0.88 0.03 1nopA1 LEU 225 H 0.05 0.64 0.39 -0.55 8.37 8.90 1nopA1 LEU 225 HA -0.02 0.24 0.98 -0.75 4.35 4.79 1nopA1 LEU 225 HB2 0.15 0.02 -0.01 -0.04 1.64 1.76 1nopA1 LEU 225 HB3 -0.01 -0.03 0.18 -0.04 1.64 1.74 1nopA1 LEU 225 HG -0.18 -0.02 -0.41 -0.04 1.64 0.99 1nopA1 LEU 225 HD13 -0.02 0.00 -0.33 -0.04 0.93 0.54 1nopA1 LEU 225 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 1nopA1 LEU 226 H -0.11 0.62 0.32 -0.55 8.37 8.66 1nopA1 LEU 226 HA -0.08 0.28 1.00 -0.75 4.35 4.80 1nopA1 LEU 226 HB2 -0.29 -0.09 0.19 -0.04 1.64 1.41 1nopA1 LEU 226 HB3 -0.74 -0.03 -0.03 -0.04 1.64 0.80 1nopA1 LEU 226 HG -0.16 0.16 -0.06 -0.04 1.64 1.54 1nopA1 LEU 226 HD13 -0.34 -0.03 -0.09 -0.04 0.93 0.44 1nopA1 LEU 226 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1nopA1 VAL 227 H -0.05 0.73 0.28 -0.55 8.24 8.65 1nopA1 VAL 227 HA -0.29 0.26 1.06 -0.75 4.13 4.40 1nopA1 VAL 227 HB -0.66 -0.04 0.15 -0.04 2.12 1.53 1nopA1 VAL 227 HG13 -0.50 0.00 -0.05 -0.04 0.97 0.38 1nopA1 VAL 227 HG23 -0.91 -0.00 -0.25 -0.04 0.95 -0.25 1nopA1 HIS 228 H -0.49 0.54 0.43 -0.55 8.41 8.33 1nopA1 HIS 228 HA 0.27 0.46 0.92 -0.75 4.63 5.53 1nopA1 HIS 228 HB2 0.14 -0.06 0.12 -0.04 3.26 3.42 1nopA1 HIS 228 HB3 -0.27 0.03 -0.24 -0.04 3.20 2.69 1nopA1 HIS 228 HD2 -0.27 0.14 -0.12 -0.04 6.97 6.68 1nopA1 HIS 228 HE1 0.03 0.09 -0.09 -0.04 7.75 7.74 1nopA1 GLY 229 H 0.34 0.22 0.29 -0.55 8.43 8.73 1nopA1 GLY 229 HA2 -0.05 0.25 0.97 -0.51 4.01 4.67 1nopA1 GLY 229 HA3 0.19 -0.06 0.43 -0.51 4.01 4.07 1nopA1 ASP 230 H 0.62 0.05 0.01 -0.55 8.40 8.54 1nopA1 ASP 230 HA 0.19 0.04 0.37 -0.75 4.63 4.48 1nopA1 ASP 230 HB2 0.17 0.03 -0.01 -0.04 2.71 2.85 1nopA1 ASP 230 HB3 0.11 -0.11 -0.28 -0.04 2.70 2.39 1nopA1 LYS 231 H 0.11 0.12 0.23 -0.55 8.42 8.32 1nopA1 LYS 231 HA 0.08 0.26 0.93 -0.75 4.32 4.84 1nopA1 LYS 231 HB2 0.06 -0.03 0.10 -0.04 1.87 1.96 1nopA1 LYS 231 HB3 0.04 -0.04 0.12 -0.04 1.79 1.87 1nopA1 LYS 231 HG2 0.06 0.11 -0.12 -0.04 1.46 1.47 1nopA1 LYS 231 HG3 0.08 0.16 -0.07 -0.04 1.46 1.59 1nopA1 LYS 231 HD2 0.04 -0.08 0.03 -0.04 1.69 1.64 1nopA1 LYS 231 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 1nopA1 LYS 231 HE2 0.06 0.08 0.05 -0.04 2.99 3.14 1nopA1 LYS 231 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 1nopA1 ARG 232 H 0.03 0.23 0.15 -0.55 8.46 8.32 1nopA1 ARG 232 HA -0.00 0.12 0.38 -0.75 4.34 4.09 1nopA1 ARG 232 HB2 0.02 0.03 -0.11 -0.04 1.90 1.80 1nopA1 ARG 232 HB3 0.00 0.03 0.20 -0.04 1.80 1.99 1nopA1 ARG 232 HG2 0.01 0.07 0.07 -0.04 1.67 1.78 1nopA1 ARG 232 HG3 0.02 -0.02 0.04 -0.04 1.67 1.66 1nopA1 ARG 232 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 1nopA1 ARG 232 HD3 0.01 0.05 0.02 -0.04 3.22 3.27 1nopA1 GLU 233 H -0.01 0.16 0.26 -0.55 8.60 8.46 1nopA1 GLU 233 HA -0.14 0.10 0.49 -0.75 4.29 3.99 1nopA1 GLU 233 HB2 -0.03 0.05 0.01 -0.04 2.09 2.08 1nopA1 GLU 233 HB3 -0.09 0.06 0.12 -0.04 1.99 2.04 1nopA1 GLU 233 HG2 -0.01 -0.09 0.21 -0.04 2.34 2.40 1nopA1 GLU 233 HG3 0.02 0.02 0.14 -0.04 2.34 2.48 1nopA1 ALA 234 H 0.03 0.21 0.12 -0.55 8.40 8.21 1nopA1 ALA 234 HA 0.16 0.07 0.50 -0.75 4.34 4.32 1nopA1 ALA 234 HB3 0.09 0.03 0.14 -0.04 1.41 1.63 1nopA1 LYS 235 H 0.05 0.37 -0.56 -0.55 8.42 7.72 1nopA1 LYS 235 HA 0.04 0.03 0.30 -0.75 4.32 3.94 1nopA1 LYS 235 HB2 0.10 -0.10 -0.55 -0.04 1.87 1.29 1nopA1 LYS 235 HB3 0.04 0.18 -0.19 -0.04 1.79 1.79 1nopA1 LYS 235 HG2 0.27 -0.03 -0.17 -0.04 1.46 1.49 1nopA1 LYS 235 HG3 0.30 0.09 -0.10 -0.04 1.46 1.71 1nopA1 LYS 235 HD2 0.09 0.00 -0.00 -0.04 1.69 1.74 1nopA1 LYS 235 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1nopA1 LYS 235 HE2 0.28 -0.01 -0.06 -0.04 2.99 3.17 1nopA1 LYS 235 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 1nopA1 ALA 236 H -0.05 0.38 -0.21 -0.55 8.40 7.98 1nopA1 ALA 236 HA -0.02 0.03 0.40 -0.75 4.34 3.99 1nopA1 ALA 236 HB3 -0.16 0.03 0.12 -0.04 1.41 1.36 1nopA1 HIS 237 H -0.13 0.52 -0.17 -0.55 8.41 8.08 1nopA1 HIS 237 HA 0.02 0.01 0.35 -0.75 4.63 4.26 1nopA1 HIS 237 HB2 0.02 0.09 0.19 -0.04 3.26 3.52 1nopA1 HIS 237 HB3 0.02 -0.04 0.04 -0.04 3.20 3.18 1nopA1 HIS 237 HD2 0.02 -0.08 -0.10 -0.04 6.97 6.76 1nopA1 HIS 237 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 1nopA1 LEU 238 H 0.05 0.54 -0.09 -0.55 8.37 8.32 1nopA1 LEU 238 HA -0.01 -0.01 0.51 -0.75 4.35 4.08 1nopA1 LEU 238 HB2 -0.09 -0.01 0.11 -0.04 1.64 1.61 1nopA1 LEU 238 HB3 -0.21 0.09 0.11 -0.04 1.64 1.59 1nopA1 LEU 238 HG -0.40 0.04 -0.19 -0.04 1.64 1.05 1nopA1 LEU 238 HD13 -0.16 -0.02 -0.00 -0.04 0.93 0.71 1nopA1 LEU 238 HD23 -0.80 -0.00 -0.07 -0.04 0.89 -0.02 1nopA1 HIS 239 H 0.09 0.59 -0.14 -0.55 8.41 8.40 1nopA1 HIS 239 HA -0.05 0.03 0.43 -0.75 4.63 4.28 1nopA1 HIS 239 HB2 -0.04 0.10 0.18 -0.04 3.26 3.46 1nopA1 HIS 239 HB3 -0.02 -0.02 -0.01 -0.04 3.20 3.11 1nopA1 HIS 239 HD2 -0.05 0.09 -0.09 -0.04 6.97 6.88 1nopA1 HIS 239 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1nopA1 ALA 240 H 0.10 0.69 -0.02 -0.55 8.40 8.61 1nopA1 ALA 240 HA 0.06 -0.00 0.41 -0.75 4.34 4.05 1nopA1 ALA 240 HB3 0.09 0.01 0.11 -0.04 1.41 1.57 1nopA1 GLN 241 H 0.07 0.65 -0.07 -0.55 8.47 8.57 1nopA1 GLN 241 HA 0.08 -0.04 0.39 -0.75 4.36 4.03 1nopA1 GLN 241 HB2 0.04 0.14 0.26 -0.04 2.15 2.55 1nopA1 GLN 241 HB3 0.06 -0.08 -0.04 -0.04 2.02 1.91 1nopA1 GLN 241 HG2 0.08 -0.06 0.09 -0.04 2.40 2.48 1nopA1 GLN 241 HG3 0.06 0.05 0.07 -0.04 2.39 2.53 1nopA1 GLN 241 HE21 0.08 0.16 0.06 -0.04 6.97 7.23 1nopA1 GLN 241 HE22 0.06 0.05 -0.05 -0.04 7.69 7.71 1nopA1 ALA 242 H 0.02 0.41 -0.33 -0.55 8.40 7.94 1nopA1 ALA 242 HA 0.18 -0.01 0.59 -0.75 4.34 4.35 1nopA1 ALA 242 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.34 1nopA1 LYS 243 H 0.05 0.56 0.01 -0.55 8.42 8.49 1nopA1 LYS 243 HA 0.03 -0.01 0.31 -0.75 4.32 3.91 1nopA1 LYS 243 HB2 0.04 0.09 0.17 -0.04 1.87 2.12 1nopA1 LYS 243 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 1nopA1 LYS 243 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1nopA1 LYS 243 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 1nopA1 LYS 243 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.57 1nopA1 LYS 243 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 1nopA1 LYS 243 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1nopA1 LYS 243 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1nopA1 PRO 244 HA -0.15 -0.02 0.47 -0.51 4.44 4.24 1nopA1 PRO 244 HB2 -0.97 0.04 -0.05 -0.04 2.28 1.26 1nopA1 PRO 244 HB3 -0.35 -0.07 0.07 -0.04 2.02 1.63 1nopA1 PRO 244 HG2 -0.13 0.03 0.02 -0.04 2.03 1.91 1nopA1 PRO 244 HG3 -0.11 -0.06 0.03 -0.04 2.03 1.85 1nopA1 PRO 244 HD2 0.04 0.23 -0.58 -0.04 3.68 3.33 1nopA1 PRO 244 HD3 -0.01 0.15 -0.01 -0.04 3.65 3.74 1nopA1 TYR 245 H 0.05 0.80 -0.23 -0.55 8.29 8.36 1nopA1 TYR 245 HA -0.02 0.03 0.63 -0.75 4.56 4.45 1nopA1 TYR 245 HB2 -0.03 0.09 0.22 -0.04 3.06 3.29 1nopA1 TYR 245 HB3 -0.04 -0.00 0.06 -0.04 2.98 2.96 1nopA1 TYR 245 HD2 -0.02 0.11 0.05 -0.04 7.15 7.25 1nopA1 TYR 245 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1nopA1 GLU 246 H 0.02 0.20 0.19 -0.55 8.60 8.46 1nopA1 GLU 246 HA 0.02 0.09 0.29 -0.75 4.29 3.94 1nopA1 ASN 247 H 0.05 0.04 -0.32 -0.55 8.53 7.75 1nopA1 ASN 247 HA 0.02 0.03 0.29 -0.75 4.76 4.34 1nopA1 ASN 247 HB2 -0.01 0.00 -0.24 -0.04 2.88 2.59 1nopA1 ASN 247 HB3 0.01 0.05 0.00 -0.04 2.79 2.82 1nopA1 ASN 247 HD21 -0.09 0.08 -0.01 -0.04 7.03 6.97 1nopA1 ASN 247 HD22 -0.08 0.48 -0.33 -0.04 7.74 7.77 1nopA1 ILE 248 H 0.04 0.55 -0.37 -0.55 8.25 7.92 1nopA1 ILE 248 HA -0.03 0.25 1.00 -0.75 4.18 4.65 1nopA1 ILE 248 HB 0.03 0.15 0.14 -0.04 1.89 2.16 1nopA1 ILE 248 HG12 -0.10 0.02 -0.05 -0.04 1.49 1.32 1nopA1 ILE 248 HG13 -0.04 -0.05 -0.11 -0.04 1.21 0.96 1nopA1 ILE 248 HG23 -0.08 -0.05 -0.17 -0.04 0.93 0.59 1nopA1 ILE 248 HD13 -0.18 -0.02 -0.01 -0.04 0.88 0.63 1nopA1 SER 249 H -0.01 0.61 0.45 -0.55 8.46 8.96 1nopA1 SER 249 HA -0.01 0.19 0.87 -0.75 4.49 4.78 1nopA1 SER 249 HB2 0.01 -0.08 0.03 -0.04 3.95 3.87 1nopA1 SER 249 HB3 0.01 -0.06 0.17 -0.04 3.93 4.02 1nopA1 LEU 250 H -0.02 0.23 0.22 -0.55 8.37 8.25 1nopA1 LEU 250 HA -0.10 0.20 1.01 -0.75 4.35 4.71 1nopA1 LEU 250 HB2 -0.19 -0.04 0.02 -0.04 1.64 1.39 1nopA1 LEU 250 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 1nopA1 LEU 250 HG -0.26 0.10 -0.16 -0.04 1.64 1.27 1nopA1 LEU 250 HD13 -0.25 -0.03 -0.28 -0.04 0.93 0.33 1nopA1 LEU 250 HD23 -0.70 -0.00 -0.17 -0.04 0.89 -0.03 1nopA1 CYS 251 H -0.07 0.83 0.34 -0.55 8.50 9.06 1nopA1 CYS 251 HA -0.05 0.09 0.84 -0.75 4.58 4.71 1nopA1 CYS 251 HB2 -0.08 -0.03 -0.08 -0.04 2.97 2.73 1nopA1 CYS 251 HB3 -0.20 0.04 0.03 -0.04 2.97 2.80 1nopA1 GLN 252 H -0.08 0.15 0.09 -0.55 8.47 8.08 1nopA1 GLN 252 HA -0.82 0.18 0.76 -0.75 4.36 3.73 1nopA1 GLN 252 HB2 0.00 -0.05 0.03 -0.04 2.15 2.09 1nopA1 GLN 252 HB3 -0.04 -0.04 0.12 -0.04 2.02 2.02 1nopA1 GLN 252 HG2 -0.11 0.16 -0.27 -0.04 2.40 2.14 1nopA1 GLN 252 HG3 -0.00 0.11 -0.09 -0.04 2.39 2.36 1nopA1 GLN 252 HE21 0.04 -0.13 -0.03 -0.04 6.97 6.81 1nopA1 GLN 252 HE22 0.04 0.13 -0.16 -0.04 7.69 7.66 1nopA1 ALA 253 H -0.38 0.70 0.43 -0.55 8.40 8.60 1nopA1 ALA 253 HA -0.04 0.03 0.52 -0.75 4.34 4.09 1nopA1 ALA 253 HB3 -0.47 -0.01 0.05 -0.04 1.41 0.94 1nopA1 LYS 254 H 0.04 0.20 0.21 -0.55 8.42 8.32 1nopA1 LYS 254 HA 0.03 -0.01 0.35 -0.75 4.32 3.94 1nopA1 LYS 254 HB2 0.03 -0.07 0.05 -0.04 1.87 1.83 1nopA1 LYS 254 HB3 0.03 0.04 0.14 -0.04 1.79 1.96 1nopA1 LYS 254 HG2 0.07 0.01 0.20 -0.04 1.46 1.70 1nopA1 LYS 254 HG3 0.02 -0.08 0.02 -0.04 1.46 1.38 1nopA1 LYS 254 HD2 0.02 -0.09 0.05 -0.04 1.69 1.63 1nopA1 LYS 254 HD3 0.05 0.18 0.12 -0.04 1.68 1.98 1nopA1 LYS 254 HE2 0.02 -0.10 0.00 -0.04 2.99 2.87 1nopA1 LYS 254 HE3 0.04 0.13 -0.13 -0.04 2.99 2.99 1nopA1 LEU 255 H 0.05 0.13 0.09 -0.55 8.37 8.10 1nopA1 LEU 255 HA 0.08 0.20 0.86 -0.75 4.35 4.74 1nopA1 LEU 255 HB2 0.08 -0.02 0.17 -0.04 1.64 1.82 1nopA1 LEU 255 HB3 0.07 0.03 0.10 -0.04 1.64 1.80 1nopA1 LEU 255 HG 0.20 0.16 -0.32 -0.04 1.64 1.64 1nopA1 LEU 255 HD13 0.16 0.04 -0.03 -0.04 0.93 1.06 1nopA1 LEU 255 HD23 0.22 -0.02 -0.27 -0.04 0.89 0.78 1nopA1 ASP 256 H -0.01 0.23 -0.13 -0.55 8.40 7.94 1nopA1 ASP 256 HA 0.00 0.07 0.34 -0.75 4.63 4.28 1nopA1 ASP 256 HB2 -0.04 0.05 0.03 -0.04 2.71 2.71 1nopA1 ASP 256 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.63 1nopA1 ILE 257 H -0.03 0.11 -0.13 -0.55 8.25 7.64 1nopA1 ILE 257 HA -0.00 0.08 0.75 -0.75 4.18 4.25 1nopA1 ILE 257 HB -0.03 0.08 0.08 -0.04 1.89 1.98 1nopA1 ILE 257 HG12 -0.05 -0.01 -0.10 -0.04 1.49 1.28 1nopA1 ILE 257 HG13 -0.07 -0.07 -0.07 -0.04 1.21 0.95 1nopA1 ILE 257 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 1nopA1 ILE 257 HD13 -0.09 0.02 -0.03 -0.04 0.88 0.74 1nopA1 ALA 258 H 0.05 0.07 0.14 -0.55 8.40 8.12 1nopA1 ALA 258 HA 0.07 0.12 0.44 -0.75 4.34 4.23 1nopA1 ALA 258 HB3 0.17 0.00 0.09 -0.04 1.41 1.63 1nopA1 PHE 259 H 0.00 0.13 0.17 -0.55 8.34 8.09 1nopA1 PHE 259 HA 0.02 0.02 0.30 -0.75 4.62 4.21 1nopA1 PHE 259 HB2 -0.02 0.18 -0.05 -0.04 3.15 3.21 1nopA1 PHE 259 HB3 -0.02 -0.05 0.21 -0.04 3.06 3.15 1nopA1 PHE 259 HD2 0.01 -0.05 -0.10 -0.04 7.28 7.10 1nopA1 PHE 259 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.36 1nopA1 PHE 259 HZ 0.03 -0.00 -0.00 -0.04 7.32 7.31 1nopA1 GLY 260 H 0.06 0.20 -0.26 -0.55 8.43 7.88 1nopA1 GLY 260 HA2 0.01 0.00 0.59 -0.51 4.01 4.10 1nopA1 GLY 260 HA3 0.02 0.30 0.18 -0.51 4.01 4.01 1nopA1 THR 261 H -0.00 0.18 0.10 -0.55 8.28 8.01 1nopA1 THR 261 HA 0.12 0.19 0.80 -0.75 4.39 4.75 1nopA1 THR 261 HB -0.27 0.03 -0.04 -0.04 4.32 4.00 1nopA1 THR 261 HG23 -0.07 0.01 -0.28 -0.04 1.22 0.84 1nopA1 HIS 262 H 0.32 0.15 0.10 -0.55 8.41 8.44 1nopA1 HIS 262 HA 0.29 0.07 0.98 -0.75 4.63 5.22 1nopA1 HIS 262 HB2 0.05 0.05 0.03 -0.04 3.26 3.36 1nopA1 HIS 262 HB3 0.20 -0.08 0.22 -0.04 3.20 3.50 1nopA1 HIS 262 HD2 -1.22 0.01 -0.02 -0.04 6.97 5.70 1nopA1 HIS 262 HE1 0.40 -0.05 -0.00 -0.04 7.75 8.05 1nopA1 HIS 263 H 0.04 0.43 0.12 -0.55 8.41 8.45 1nopA1 HIS 263 HA -0.08 0.07 0.30 -0.75 4.63 4.17 1nopA1 HIS 263 HB2 -0.20 -0.13 -0.10 -0.04 3.26 2.79 1nopA1 HIS 263 HB3 -0.13 0.13 0.02 -0.04 3.20 3.17 1nopA1 HIS 263 HD2 -0.52 -0.08 -0.04 -0.04 6.97 6.29 1nopA1 HIS 263 HE1 -0.10 0.19 0.12 -0.04 7.75 7.92 1nopA1 THR 264 H -0.19 0.04 -0.21 -0.55 8.28 7.37 1nopA1 THR 264 HA -0.11 -0.05 0.37 -0.75 4.39 3.85 1nopA1 THR 264 HB -0.12 -0.00 -0.14 -0.04 4.32 4.01 1nopA1 THR 264 HG23 -0.04 0.00 -0.33 -0.04 1.22 0.81 1nopA1 LYS 265 H -0.14 0.16 0.15 -0.55 8.42 8.04 1nopA1 LYS 265 HA -0.04 0.41 0.92 -0.75 4.32 4.85 1nopA1 LYS 265 HB2 -0.44 0.27 0.02 -0.04 1.87 1.68 1nopA1 LYS 265 HB3 -0.95 -0.01 -0.10 -0.04 1.79 0.69 1nopA1 LYS 265 HG2 -0.18 0.01 -0.56 -0.04 1.46 0.68 1nopA1 LYS 265 HG3 -0.16 -0.03 -0.26 -0.04 1.46 0.97 1nopA1 LYS 265 HD2 -0.30 0.04 0.06 -0.04 1.69 1.45 1nopA1 LYS 265 HD3 -0.20 0.03 0.06 -0.04 1.68 1.54 1nopA1 LYS 265 HE2 -0.70 -0.00 0.08 -0.04 2.99 2.32 1nopA1 LYS 265 HE3 -0.04 0.20 -0.08 -0.04 2.99 3.04 1nopA1 MET 266 H 0.21 0.48 0.18 -0.55 8.47 8.80 1nopA1 MET 266 HA 0.22 0.34 0.98 -0.75 4.52 5.31 1nopA1 MET 266 HB2 -0.08 -0.02 -0.14 -0.04 2.15 1.86 1nopA1 MET 266 HB3 -0.27 -0.11 -0.04 -0.04 2.03 1.57 1nopA1 MET 266 HG2 -0.09 -0.10 -0.38 -0.04 2.63 2.02 1nopA1 MET 266 HG3 0.08 0.24 0.03 -0.04 2.56 2.87 1nopA1 MET 266 HE3 -0.83 -0.02 -0.13 -0.04 2.10 1.07 1nopA1 MET 267 H 0.22 0.60 0.35 -0.55 8.47 9.10 1nopA1 MET 267 HA 0.16 0.30 1.13 -0.75 4.52 5.36 1nopA1 MET 267 HB2 0.05 -0.05 0.07 -0.04 2.15 2.18 1nopA1 MET 267 HB3 0.03 0.07 0.01 -0.04 2.03 2.10 1nopA1 MET 267 HG2 0.18 0.02 -0.14 -0.04 2.63 2.65 1nopA1 MET 267 HG3 0.14 -0.03 -0.11 -0.04 2.56 2.52 1nopA1 MET 267 HE3 -0.19 -0.02 -0.13 -0.04 2.10 1.72 1nopA1 LEU 268 H -0.08 0.50 0.31 -0.55 8.37 8.55 1nopA1 LEU 268 HA -0.05 0.27 1.07 -0.75 4.35 4.88 1nopA1 LEU 268 HB2 -1.00 -0.13 0.20 -0.04 1.64 0.67 1nopA1 LEU 268 HB3 -0.32 0.05 0.02 -0.04 1.64 1.35 1nopA1 LEU 268 HG -0.03 -0.03 -0.13 -0.04 1.64 1.41 1nopA1 LEU 268 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.64 1nopA1 LEU 268 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 1nopA1 LEU 269 H -0.08 0.75 0.26 -0.55 8.37 8.76 1nopA1 LEU 269 HA -0.10 0.22 1.04 -0.75 4.35 4.75 1nopA1 LEU 269 HB2 -0.29 -0.04 0.13 -0.04 1.64 1.40 1nopA1 LEU 269 HB3 -0.34 0.05 -0.06 -0.04 1.64 1.25 1nopA1 LEU 269 HG -0.05 -0.09 -0.41 -0.04 1.64 1.05 1nopA1 LEU 269 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 1nopA1 LEU 269 HD23 -0.04 0.03 -0.19 -0.04 0.89 0.65 1nopA1 LEU 270 H 0.11 0.68 0.36 -0.55 8.37 8.96 1nopA1 LEU 270 HA -0.13 0.15 0.94 -0.75 4.35 4.56 1nopA1 LEU 270 HB2 0.21 -0.04 0.02 -0.04 1.64 1.79 1nopA1 LEU 270 HB3 0.12 -0.04 0.20 -0.04 1.64 1.88 1nopA1 LEU 270 HG 0.02 0.02 -0.15 -0.04 1.64 1.49 1nopA1 LEU 270 HD13 0.07 0.03 -0.00 -0.04 0.93 0.99 1nopA1 LEU 270 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 1nopA1 TYR 271 H -0.02 0.93 0.42 -0.55 8.29 9.07 1nopA1 TYR 271 HA -0.03 0.24 0.85 -0.75 4.56 4.87 1nopA1 TYR 271 HB2 0.03 -0.20 -0.09 -0.04 3.06 2.76 1nopA1 TYR 271 HB3 -0.01 -0.24 0.00 -0.04 2.98 2.69 1nopA1 TYR 271 HD2 -0.05 -0.07 -0.52 -0.04 7.15 6.46 1nopA1 TYR 271 HE2 -0.02 0.03 -0.26 -0.04 6.85 6.56 1nopA1 GLU 272 H 0.15 0.41 0.25 -0.55 8.60 8.87 1nopA1 GLU 272 HA 0.09 0.10 0.47 -0.75 4.29 4.20 1nopA1 GLU 272 HB2 0.07 -0.08 0.17 -0.04 2.09 2.21 1nopA1 GLU 272 HB3 0.06 -0.01 0.10 -0.04 1.99 2.09 1nopA1 GLU 272 HG2 0.06 -0.00 0.03 -0.04 2.34 2.38 1nopA1 GLU 272 HG3 0.07 0.27 0.10 -0.04 2.34 2.74 1nopA1 GLU 273 H 0.16 -0.02 -0.17 -0.55 8.60 8.02 1nopA1 GLU 273 HA 0.08 0.13 0.47 -0.75 4.29 4.22 1nopA1 GLU 273 HB2 0.04 0.01 -0.01 -0.04 2.09 2.08 1nopA1 GLU 273 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1nopA1 GLU 273 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 1nopA1 GLU 273 HG3 0.03 0.02 -0.09 -0.04 2.34 2.27 1nopA1 GLY 274 H 0.24 0.12 -0.30 -0.55 8.43 7.94 1nopA1 GLY 274 HA2 0.32 -0.01 0.20 -0.51 4.01 4.01 1nopA1 GLY 274 HA3 0.23 0.28 0.68 -0.51 4.01 4.69 1nopA1 LEU 275 H 0.16 0.57 0.28 -0.55 8.37 8.83 1nopA1 LEU 275 HA -0.15 0.27 1.06 -0.75 4.35 4.77 1nopA1 LEU 275 HB2 -0.71 -0.02 -0.16 -0.04 1.64 0.71 1nopA1 LEU 275 HB3 -0.22 0.01 0.02 -0.04 1.64 1.41 1nopA1 LEU 275 HG 0.13 0.01 -0.30 -0.04 1.64 1.44 1nopA1 LEU 275 HD13 0.11 0.01 -0.19 -0.04 0.93 0.82 1nopA1 LEU 275 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.65 1nopA1 ARG 276 H -0.16 0.67 0.36 -0.55 8.46 8.77 1nopA1 ARG 276 HA -0.08 0.24 0.85 -0.75 4.34 4.60 1nopA1 ARG 276 HB2 0.25 0.02 -0.12 -0.04 1.90 2.01 1nopA1 ARG 276 HB3 0.07 -0.04 0.05 -0.04 1.80 1.83 1nopA1 ARG 276 HG2 -0.03 -0.06 -0.21 -0.04 1.67 1.33 1nopA1 ARG 276 HG3 -0.12 0.17 -0.05 -0.04 1.67 1.63 1nopA1 ARG 276 HD2 0.18 -0.04 -0.10 -0.04 3.22 3.22 1nopA1 ARG 276 HD3 0.06 0.03 -0.06 -0.04 3.22 3.21 1nopA1 VAL 277 H -0.01 0.25 0.18 -0.55 8.24 8.11 1nopA1 VAL 277 HA 0.12 0.26 1.05 -0.75 4.13 4.81 1nopA1 VAL 277 HB 0.47 -0.02 0.13 -0.04 2.12 2.65 1nopA1 VAL 277 HG13 0.43 -0.01 -0.14 -0.04 0.97 1.22 1nopA1 VAL 277 HG23 0.35 -0.01 -0.12 -0.04 0.95 1.13 1nopA1 VAL 278 H 0.13 0.65 0.36 -0.55 8.24 8.84 1nopA1 VAL 278 HA 0.08 0.36 1.20 -0.75 4.13 5.01 1nopA1 VAL 278 HB 0.11 -0.15 0.16 -0.04 2.12 2.19 1nopA1 VAL 278 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 1nopA1 VAL 278 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 1nopA1 ILE 279 H 0.51 0.60 0.32 -0.55 8.25 9.12 1nopA1 ILE 279 HA 0.29 0.26 1.15 -0.75 4.18 5.12 1nopA1 ILE 279 HB 0.53 -0.01 0.05 -0.04 1.89 2.42 1nopA1 ILE 279 HG12 0.13 -0.00 -0.08 -0.04 1.49 1.49 1nopA1 ILE 279 HG13 0.38 -0.07 -0.57 -0.04 1.21 0.91 1nopA1 ILE 279 HG23 0.13 0.00 -0.16 -0.04 0.93 0.86 1nopA1 ILE 279 HD13 0.31 -0.00 -0.16 -0.04 0.88 0.99 1nopA1 HIS 280 H 0.02 0.67 0.34 -0.55 8.41 8.89 1nopA1 HIS 280 HA 0.22 0.17 0.83 -0.75 4.63 5.10 1nopA1 HIS 280 HB2 0.06 0.05 0.26 -0.04 3.26 3.58 1nopA1 HIS 280 HB3 0.19 -0.00 -0.25 -0.04 3.20 3.09 1nopA1 HIS 280 HD2 0.17 0.02 -0.36 -0.04 6.97 6.75 1nopA1 HIS 280 HE1 0.33 0.17 -0.08 -0.04 7.75 8.13 1nopA1 THR 281 H 0.11 0.23 0.29 -0.55 8.28 8.36 1nopA1 THR 281 HA -0.05 0.21 1.00 -0.75 4.39 4.80 1nopA1 THR 281 HB 0.06 0.23 0.29 -0.04 4.32 4.85 1nopA1 THR 281 HG23 0.17 0.03 -0.04 -0.04 1.22 1.34 1nopA1 SER 282 H 0.10 0.06 0.06 -0.55 8.46 8.14 1nopA1 SER 282 HA -0.23 0.15 0.67 -0.75 4.49 4.33 1nopA1 SER 282 HB2 -0.68 -0.05 0.04 -0.04 3.95 3.22 1nopA1 SER 282 HB3 -1.05 0.10 -0.06 -0.04 3.93 2.88 1nopA1 ASN 283 H -0.22 0.13 0.22 -0.55 8.53 8.11 1nopA1 ASN 283 HA -0.03 0.06 0.67 -0.75 4.76 4.70 1nopA1 ASN 283 HB2 -0.15 -0.04 0.08 -0.04 2.88 2.73 1nopA1 ASN 283 HB3 -0.09 0.01 0.02 -0.04 2.79 2.68 1nopA1 ASN 283 HD21 0.22 0.07 0.08 -0.04 7.03 7.37 1nopA1 ASN 283 HD22 -0.32 0.02 0.13 -0.04 7.74 7.53 1nopA1 LEU 284 H -0.10 0.41 0.16 -0.55 8.37 8.29 1nopA1 LEU 284 HA 0.52 0.19 0.64 -0.75 4.35 4.95 1nopA1 LEU 284 HB2 0.05 -0.06 0.22 -0.04 1.64 1.81 1nopA1 LEU 284 HB3 0.42 -0.02 0.06 -0.04 1.64 2.06 1nopA1 LEU 284 HG 0.08 0.01 -0.04 -0.04 1.64 1.65 1nopA1 LEU 284 HD13 0.20 0.01 -0.12 -0.04 0.93 0.97 1nopA1 LEU 284 HD23 0.44 0.03 -0.17 -0.04 0.89 1.15 1nopA1 ILE 285 H -0.16 0.63 -0.15 -0.55 8.25 8.02 1nopA1 ILE 285 HA -0.52 0.08 0.60 -0.75 4.18 3.59 1nopA1 ILE 285 HB -0.21 -0.04 -0.02 -0.04 1.89 1.59 1nopA1 ILE 285 HG12 -0.15 0.06 -0.22 -0.04 1.49 1.14 1nopA1 ILE 285 HG13 -0.22 -0.25 -0.29 -0.04 1.21 0.40 1nopA1 ILE 285 HG23 -0.06 0.02 -0.55 -0.04 0.93 0.29 1nopA1 ILE 285 HD13 -0.09 0.04 -0.12 -0.04 0.88 0.66 1nopA1 HIS 286 H -0.84 0.16 0.09 -0.55 8.41 7.27 1nopA1 HIS 286 HA -1.18 0.14 0.23 -0.75 4.63 3.07 1nopA1 HIS 286 HB2 -0.64 0.04 0.07 -0.04 3.26 2.69 1nopA1 HIS 286 HB3 -0.36 -0.04 0.09 -0.04 3.20 2.85 1nopA1 HIS 286 HD2 0.37 0.04 -0.04 -0.04 6.97 7.30 1nopA1 HIS 286 HE1 -0.80 0.03 -0.09 -0.04 7.75 6.84 1nopA1 ALA 287 H -0.17 0.05 -0.21 -0.55 8.40 7.52 1nopA1 ALA 287 HA -0.06 0.09 0.35 -0.75 4.34 3.97 1nopA1 ALA 287 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1nopA1 ASP 288 H -0.17 0.29 -0.40 -0.55 8.40 7.58 1nopA1 ASP 288 HA -0.24 0.14 0.43 -0.75 4.63 4.20 1nopA1 ASP 288 HB2 -0.17 0.11 0.08 -0.04 2.71 2.68 1nopA1 ASP 288 HB3 -0.51 0.02 0.09 -0.04 2.70 2.26 1nopA1 TRP 289 H 0.08 0.32 -0.37 -0.55 7.97 7.45 1nopA1 TRP 289 HA -0.02 0.22 0.80 -0.75 4.62 4.86 1nopA1 TRP 289 HB2 0.05 0.04 0.04 -0.04 3.23 3.32 1nopA1 TRP 289 HB3 -0.02 -0.07 0.18 -0.04 3.23 3.28 1nopA1 TRP 289 HD1 -0.32 0.20 -0.01 -0.04 7.22 7.05 1nopA1 TRP 289 HE1 0.09 0.21 -0.03 -0.04 10.20 10.43 1nopA1 TRP 289 HE3 -0.15 0.00 0.11 -0.04 7.59 7.51 1nopA1 TRP 289 HZ2 -0.01 0.07 -0.13 -0.04 7.44 7.33 1nopA1 TRP 289 HZ3 -0.14 0.09 -0.21 -0.04 7.13 6.84 1nopA1 TRP 289 HH2 -0.33 0.05 -0.13 -0.04 7.19 6.74 1nopA1 HIS 290 H 0.05 0.14 -0.24 -0.55 8.41 7.81 1nopA1 HIS 290 HA 0.04 0.13 0.77 -0.75 4.63 4.82 1nopA1 HIS 290 HB2 -0.45 0.07 0.02 -0.04 3.26 2.86 1nopA1 HIS 290 HB3 -0.08 -0.04 0.18 -0.04 3.20 3.22 1nopA1 HIS 290 HD2 0.10 0.02 0.02 -0.04 6.97 7.07 1nopA1 HIS 290 HE1 0.09 0.01 -0.06 -0.04 7.75 7.74 1nopA1 GLN 291 H 0.00 0.16 0.05 -0.55 8.47 8.13 1nopA1 GLN 291 HA -0.12 0.21 0.87 -0.75 4.36 4.57 1nopA1 GLN 291 HB2 -0.04 -0.06 0.04 -0.04 2.15 2.06 1nopA1 GLN 291 HB3 -0.09 -0.01 0.13 -0.04 2.02 2.02 1nopA1 GLN 291 HG2 -0.46 0.17 -0.23 -0.04 2.40 1.84 1nopA1 GLN 291 HG3 -0.49 -0.13 -0.21 -0.04 2.39 1.51 1nopA1 GLN 291 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.79 1nopA1 GLN 291 HE22 -0.16 0.90 0.03 -0.04 7.69 8.42 1nopA1 LYS 292 H -0.07 0.16 -0.20 -0.55 8.42 7.75 1nopA1 LYS 292 HA -0.15 0.19 0.75 -0.75 4.32 4.36 1nopA1 LYS 292 HB2 -0.16 0.10 -0.09 -0.04 1.87 1.68 1nopA1 LYS 292 HB3 -0.15 0.07 -0.09 -0.04 1.79 1.58 1nopA1 LYS 292 HG2 -0.12 -0.08 -0.26 -0.04 1.46 0.95 1nopA1 LYS 292 HG3 -0.13 0.06 -0.01 -0.04 1.46 1.34 1nopA1 LYS 292 HD2 -0.19 -0.00 -0.04 -0.04 1.69 1.41 1nopA1 LYS 292 HD3 -0.15 0.09 -0.12 -0.04 1.68 1.46 1nopA1 LYS 292 HE2 -0.13 0.03 -0.17 -0.04 2.99 2.68 1nopA1 LYS 292 HE3 -0.14 -0.03 -0.08 -0.04 2.99 2.70 1nopA1 THR 293 H -0.20 0.61 -0.20 -0.55 8.28 7.94 1nopA1 THR 293 HA -0.03 0.15 0.79 -0.75 4.39 4.55 1nopA1 THR 293 HB -0.25 -0.14 0.07 -0.04 4.32 3.96 1nopA1 THR 293 HG23 0.27 -0.01 -0.13 -0.04 1.22 1.32 1nopA1 GLN 294 H -0.06 0.31 0.14 -0.55 8.47 8.31 1nopA1 GLN 294 HA -0.01 0.07 0.72 -0.75 4.36 4.39 1nopA1 GLN 294 HB2 -0.25 -0.02 -0.02 -0.04 2.15 1.82 1nopA1 GLN 294 HB3 -0.18 -0.06 0.00 -0.04 2.02 1.74 1nopA1 GLN 294 HG2 -0.15 -0.13 -0.80 -0.04 2.40 1.27 1nopA1 GLN 294 HG3 -0.34 0.26 -0.06 -0.04 2.39 2.22 1nopA1 GLN 294 HE21 -0.52 -0.13 0.08 -0.04 6.97 6.36 1nopA1 GLN 294 HE22 -0.43 0.58 0.21 -0.04 7.69 8.01 1nopA1 GLY 295 H 0.10 0.10 0.18 -0.55 8.43 8.27 1nopA1 GLY 295 HA2 0.07 0.40 1.03 -0.51 4.01 5.00 1nopA1 GLY 295 HA3 0.38 0.01 0.33 -0.51 4.01 4.22 1nopA1 ILE 296 H 0.16 0.58 0.36 -0.55 8.25 8.80 1nopA1 ILE 296 HA 0.37 0.10 0.91 -0.75 4.18 4.80 1nopA1 ILE 296 HB 0.22 -0.00 -0.06 -0.04 1.89 2.00 1nopA1 ILE 296 HG12 0.12 -0.04 -0.18 -0.04 1.49 1.35 1nopA1 ILE 296 HG13 0.07 -0.11 -0.77 -0.04 1.21 0.36 1nopA1 ILE 296 HG23 0.17 -0.01 -0.32 -0.04 0.93 0.73 1nopA1 ILE 296 HD13 0.12 -0.00 -0.31 -0.04 0.88 0.65 1nopA1 TRP 297 H 0.57 0.81 0.40 -0.55 7.97 9.20 1nopA1 TRP 297 HA 0.46 0.44 1.12 -0.75 4.62 5.88 1nopA1 TRP 297 HB2 0.48 -0.04 0.08 -0.04 3.23 3.71 1nopA1 TRP 297 HB3 0.29 -0.08 0.21 -0.04 3.23 3.60 1nopA1 TRP 297 HD1 0.56 0.18 -0.04 -0.04 7.22 7.87 1nopA1 TRP 297 HE1 0.17 0.06 -0.07 -0.04 10.20 10.32 1nopA1 TRP 297 HE3 0.19 -0.13 -0.09 -0.04 7.59 7.52 1nopA1 TRP 297 HZ2 -0.14 -0.06 -0.01 -0.04 7.44 7.19 1nopA1 TRP 297 HZ3 0.24 -0.08 -0.14 -0.04 7.13 7.11 1nopA1 TRP 297 HH2 -0.44 -0.06 -0.01 -0.04 7.19 6.65 1nopA1 LEU 298 H -0.16 0.62 0.25 -0.55 8.37 8.53 1nopA1 LEU 298 HA -0.36 0.08 1.04 -0.75 4.35 4.35 1nopA1 LEU 298 HB2 -0.03 -0.01 0.15 -0.04 1.64 1.72 1nopA1 LEU 298 HB3 -0.15 0.15 -0.01 -0.04 1.64 1.58 1nopA1 LEU 298 HG -0.01 -0.03 -0.16 -0.04 1.64 1.40 1nopA1 LEU 298 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1nopA1 LEU 298 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 1nopA1 SER 299 H -0.86 0.54 0.32 -0.55 8.46 7.91 1nopA1 SER 299 HA -0.96 0.04 0.59 -0.75 4.49 3.41 1nopA1 SER 299 HB2 -0.27 -0.04 0.19 -0.04 3.95 3.80 1nopA1 SER 299 HB3 -0.44 0.01 0.25 -0.04 3.93 3.70 1nopA1 PRO 300 HA -0.21 0.11 0.60 -0.51 4.44 4.43 1nopA1 PRO 300 HB2 -0.15 0.10 -0.10 -0.04 2.28 2.09 1nopA1 PRO 300 HB3 -0.09 0.05 0.09 -0.04 2.02 2.02 1nopA1 PRO 300 HG2 -0.04 -0.06 -0.08 -0.04 2.03 1.81 1nopA1 PRO 300 HG3 0.01 0.10 -0.06 -0.04 2.03 2.05 1nopA1 PRO 300 HD2 -0.19 -0.02 0.20 -0.04 3.68 3.63 1nopA1 PRO 300 HD3 -0.04 0.20 0.15 -0.04 3.65 3.91 1nopA1 LEU 301 H -0.15 0.09 0.09 -0.55 8.37 7.86 1nopA1 LEU 301 HA -0.08 0.18 0.64 -0.75 4.35 4.33 1nopA1 LEU 301 HB2 -0.06 0.06 0.06 -0.04 1.64 1.65 1nopA1 LEU 301 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.62 1nopA1 LEU 301 HG 0.07 0.01 -0.38 -0.04 1.64 1.30 1nopA1 LEU 301 HD13 0.19 0.01 -0.29 -0.04 0.93 0.80 1nopA1 LEU 301 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 1nopA1 TYR 302 H -0.02 0.71 0.31 -0.55 8.29 8.74 1nopA1 TYR 302 HA 0.08 0.14 0.66 -0.75 4.56 4.69 1nopA1 TYR 302 HB2 0.07 -0.11 0.16 -0.04 3.06 3.14 1nopA1 TYR 302 HB3 0.14 0.05 -0.11 -0.04 2.98 3.02 1nopA1 TYR 302 HD2 0.06 0.01 -0.06 -0.04 7.15 7.12 1nopA1 TYR 302 HE2 0.09 -0.10 -0.01 -0.04 6.85 6.79 1nopA1 PRO 303 HA 0.17 0.16 0.66 -0.51 4.44 4.93 1nopA1 PRO 303 HB2 0.08 0.11 0.06 -0.04 2.28 2.49 1nopA1 PRO 303 HB3 0.09 0.02 0.16 -0.04 2.02 2.25 1nopA1 PRO 303 HG2 0.11 -0.07 0.12 -0.04 2.03 2.14 1nopA1 PRO 303 HG3 0.09 0.00 0.12 -0.04 2.03 2.20 1nopA1 PRO 303 HD2 0.23 0.25 0.38 -0.04 3.68 4.50 1nopA1 PRO 303 HD3 0.14 0.29 0.31 -0.04 3.65 4.35 1nopA1 ARG 304 H 0.11 0.15 0.17 -0.55 8.46 8.34 1nopA1 ARG 304 HA -0.35 0.14 0.67 -0.75 4.34 4.04 1nopA1 ARG 304 HB2 -0.03 0.01 0.08 -0.04 1.90 1.93 1nopA1 ARG 304 HB3 -0.04 -0.08 0.00 -0.04 1.80 1.64 1nopA1 ARG 304 HG2 -0.17 0.11 -0.00 -0.04 1.67 1.57 1nopA1 ARG 304 HG3 -0.55 0.04 0.00 -0.04 1.67 1.12 1nopA1 ARG 304 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 1nopA1 ARG 304 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.05 1nopA1 ILE 305 H -0.13 0.91 0.37 -0.55 8.25 8.85 1nopA1 ILE 305 HA -0.00 -0.03 0.58 -0.75 4.18 3.97 1nopA1 ILE 305 HB -0.03 0.15 0.08 -0.04 1.89 2.05 1nopA1 ILE 305 HG12 0.03 -0.16 -0.16 -0.04 1.49 1.16 1nopA1 ILE 305 HG13 0.02 -0.05 -0.30 -0.04 1.21 0.84 1nopA1 ILE 305 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1nopA1 ILE 305 HD13 0.04 0.05 -0.33 -0.04 0.88 0.60 1nopA1 ALA 306 H -0.01 0.10 0.13 -0.55 8.40 8.07 1nopA1 ALA 306 HA -0.02 0.01 0.34 -0.75 4.34 3.91 1nopA1 ALA 306 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1nopA1 ASP 307 H -0.03 0.12 0.19 -0.55 8.40 8.14 1nopA1 ASP 307 HA -0.04 0.15 0.39 -0.75 4.63 4.38 1nopA1 GLY 308 H -0.05 -0.04 -0.71 -0.55 8.43 7.08 1nopA1 GLY 308 HA2 -0.07 0.18 0.78 -0.51 4.01 4.39 1nopA1 GLY 308 HA3 -0.06 -0.07 0.29 -0.51 4.01 3.67 1nopA1 THR 309 H -0.14 0.53 -0.09 -0.55 8.28 8.03 1nopA1 THR 309 HA -0.52 0.13 0.92 -0.75 4.39 4.18 1nopA1 THR 309 HB -0.09 -0.05 -0.34 -0.04 4.32 3.79 1nopA1 THR 309 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.02 1nopA1 HIS 310 H -0.22 0.16 0.09 -0.55 8.41 7.89 1nopA1 HIS 310 HA 0.01 0.24 0.90 -0.75 4.63 5.02 1nopA1 HIS 310 HB2 0.01 -0.02 0.15 -0.04 3.26 3.36 1nopA1 HIS 310 HB3 0.01 0.04 0.03 -0.04 3.20 3.23 1nopA1 HIS 310 HD2 0.01 0.04 -0.11 -0.04 6.97 6.86 1nopA1 HIS 310 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 1nopA1 LYS 311 H 0.05 0.44 0.11 -0.55 8.42 8.47 1nopA1 LYS 311 HA 0.07 0.10 0.58 -0.75 4.32 4.31 1nopA1 LYS 311 HB2 0.05 -0.14 0.12 -0.04 1.87 1.86 1nopA1 LYS 311 HB3 0.05 0.12 -0.08 -0.04 1.79 1.84 1nopA1 LYS 311 HG2 0.02 -0.01 -0.25 -0.04 1.46 1.18 1nopA1 LYS 311 HG3 0.03 0.09 -0.17 -0.04 1.46 1.37 1nopA1 LYS 311 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1nopA1 LYS 311 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 1nopA1 LYS 311 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1nopA1 LYS 311 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1nopA1 SER 312 H 0.06 0.11 0.17 -0.55 8.46 8.25 1nopA1 SER 312 HA 0.07 0.18 0.47 -0.75 4.49 4.47 1nopA1 SER 312 HB2 0.07 0.04 0.05 -0.04 3.95 4.07 1nopA1 SER 312 HB3 0.06 0.04 0.11 -0.04 3.93 4.10 1nopA1 GLY 313 H 0.05 0.00 0.00 -0.55 8.43 7.93 1nopA1 GLY 313 HA2 0.04 -0.03 0.32 -0.51 4.01 3.84 1nopA1 GLY 313 HA3 0.04 0.36 0.61 -0.51 4.01 4.51 1nopA1 GLU 314 H 0.05 -0.03 -0.12 -0.55 8.60 7.96 1nopA1 GLU 314 HA 0.04 0.05 0.55 -0.75 4.29 4.18 1nopA1 GLU 314 HB2 0.07 0.04 -0.05 -0.04 2.09 2.11 1nopA1 GLU 314 HB3 0.07 0.01 0.01 -0.04 1.99 2.03 1nopA1 GLU 314 HG2 0.17 0.03 -0.01 -0.04 2.34 2.49 1nopA1 GLU 314 HG3 0.10 0.28 -0.04 -0.04 2.34 2.64 1nopA1 SER 315 H 0.02 -0.09 0.16 -0.55 8.46 8.01 1nopA1 SER 315 HA -0.02 0.38 1.00 -0.75 4.49 5.10 1nopA1 SER 315 HB2 -0.04 0.47 0.23 -0.04 3.95 4.56 1nopA1 SER 315 HB3 0.00 0.08 0.16 -0.04 3.93 4.13 1nopA1 PRO 316 HA -0.21 0.06 0.55 -0.51 4.44 4.33 1nopA1 PRO 316 HB2 -0.11 0.09 0.01 -0.04 2.28 2.23 1nopA1 PRO 316 HB3 -0.06 0.00 0.15 -0.04 2.02 2.07 1nopA1 PRO 316 HG2 -0.07 0.15 0.14 -0.04 2.03 2.21 1nopA1 PRO 316 HG3 -0.03 0.04 0.13 -0.04 2.03 2.13 1nopA1 PRO 316 HD2 -0.05 0.32 0.35 -0.04 3.68 4.26 1nopA1 PRO 316 HD3 -0.04 0.11 0.23 -0.04 3.65 3.92 1nopA1 THR 317 H -0.27 0.12 -0.32 -0.55 8.28 7.26 1nopA1 THR 317 HA -0.62 0.25 0.67 -0.75 4.39 3.94 1nopA1 THR 317 HB -1.39 -0.03 -0.03 -0.04 4.32 2.83 1nopA1 THR 317 HG23 -0.63 0.02 -0.24 -0.04 1.22 0.34 1nopA1 HIS 318 H -0.29 0.42 -0.29 -0.55 8.41 7.71 1nopA1 HIS 318 HA 0.01 -0.01 0.31 -0.75 4.63 4.19 1nopA1 HIS 318 HB2 0.02 0.28 -0.03 -0.04 3.26 3.49 1nopA1 HIS 318 HB3 0.01 -0.12 0.16 -0.04 3.20 3.20 1nopA1 HIS 318 HD2 0.02 -0.09 0.01 -0.04 6.97 6.86 1nopA1 HIS 318 HE1 0.08 0.01 -0.03 -0.04 7.75 7.76 1nopA1 PHE 319 H 0.10 0.11 -0.24 -0.55 8.34 7.75 1nopA1 PHE 319 HA -0.04 0.08 0.34 -0.75 4.62 4.25 1nopA1 PHE 319 HB2 -0.10 0.17 0.09 -0.04 3.15 3.26 1nopA1 PHE 319 HB3 -0.03 -0.03 0.12 -0.04 3.06 3.08 1nopA1 PHE 319 HD2 -0.07 0.05 -0.14 -0.04 7.28 7.08 1nopA1 PHE 319 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.20 1nopA1 PHE 319 HZ 0.24 0.02 -0.10 -0.04 7.32 7.44 1nopA1 LYS 320 H 0.15 0.04 -0.06 -0.55 8.42 8.00 1nopA1 LYS 320 HA 0.05 0.09 0.39 -0.75 4.32 4.10 1nopA1 LYS 320 HB2 0.02 0.10 0.11 -0.04 1.87 2.07 1nopA1 LYS 320 HB3 0.05 -0.17 0.10 -0.04 1.79 1.73 1nopA1 LYS 320 HG2 0.00 -0.06 -0.28 -0.04 1.46 1.08 1nopA1 LYS 320 HG3 -0.03 -0.03 -0.11 -0.04 1.46 1.25 1nopA1 LYS 320 HD2 0.01 0.06 0.03 -0.04 1.69 1.75 1nopA1 LYS 320 HD3 0.04 -0.05 -0.19 -0.04 1.68 1.44 1nopA1 LYS 320 HE2 0.06 -0.15 -0.01 -0.04 2.99 2.85 1nopA1 LYS 320 HE3 -0.01 -0.07 -0.20 -0.04 2.99 2.66 1nopA1 ALA 321 H 0.05 0.05 -0.14 -0.55 8.40 7.82 1nopA1 ALA 321 HA -0.00 0.05 0.51 -0.75 4.34 4.15 1nopA1 ALA 321 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1nopA1 ASN 322 H -0.03 0.56 -0.15 -0.55 8.53 8.37 1nopA1 ASN 322 HA -0.04 0.03 0.58 -0.75 4.76 4.58 1nopA1 ASN 322 HB2 -0.16 0.02 0.17 -0.04 2.88 2.87 1nopA1 ASN 322 HB3 -0.10 -0.02 0.05 -0.04 2.79 2.68 1nopA1 ASN 322 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1nopA1 ASN 322 HD22 -0.05 -0.11 -0.18 -0.04 7.74 7.36 1nopA1 LEU 323 H -0.23 0.74 0.06 -0.55 8.37 8.40 1nopA1 LEU 323 HA -0.06 0.00 0.49 -0.75 4.35 4.03 1nopA1 LEU 323 HB2 -0.52 0.01 0.10 -0.04 1.64 1.19 1nopA1 LEU 323 HB3 -0.12 0.12 0.16 -0.04 1.64 1.76 1nopA1 LEU 323 HG 0.03 -0.03 -0.23 -0.04 1.64 1.37 1nopA1 LEU 323 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1nopA1 LEU 323 HD23 0.11 0.01 -0.06 -0.04 0.89 0.90 1nopA1 ILE 324 H -0.02 0.59 -0.07 -0.55 8.25 8.20 1nopA1 ILE 324 HA 0.06 -0.01 0.46 -0.75 4.18 3.93 1nopA1 ILE 324 HB -0.02 0.09 0.13 -0.04 1.89 2.05 1nopA1 ILE 324 HG12 -0.12 -0.05 0.06 -0.04 1.49 1.33 1nopA1 ILE 324 HG13 -0.07 0.01 0.04 -0.04 1.21 1.15 1nopA1 ILE 324 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1nopA1 ILE 324 HD13 -0.46 -0.01 -0.11 -0.04 0.88 0.26 1nopA1 SER 325 H 0.08 0.51 -0.23 -0.55 8.46 8.27 1nopA1 SER 325 HA 0.16 -0.01 0.49 -0.75 4.49 4.38 1nopA1 SER 325 HB2 0.08 0.14 0.16 -0.04 3.95 4.29 1nopA1 SER 325 HB3 0.18 -0.06 -0.01 -0.04 3.93 4.00 1nopA1 TYR 326 H 0.31 0.65 -0.12 -0.55 8.29 8.59 1nopA1 TYR 326 HA 0.46 -0.00 0.30 -0.75 4.56 4.57 1nopA1 TYR 326 HB2 0.25 0.02 0.10 -0.04 3.06 3.39 1nopA1 TYR 326 HB3 0.10 0.11 0.20 -0.04 2.98 3.35 1nopA1 TYR 326 HD2 0.10 0.01 -0.08 -0.04 7.15 7.14 1nopA1 TYR 326 HE2 0.02 0.11 0.03 -0.04 6.85 6.97 1nopA1 LEU 327 H 0.23 0.66 -0.13 -0.55 8.37 8.58 1nopA1 LEU 327 HA 0.03 -0.01 0.36 -0.75 4.35 3.97 1nopA1 LEU 327 HB2 0.13 0.11 0.07 -0.04 1.64 1.91 1nopA1 LEU 327 HB3 0.10 -0.11 -0.02 -0.04 1.64 1.56 1nopA1 LEU 327 HG 0.18 0.20 0.00 -0.04 1.64 1.98 1nopA1 LEU 327 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.88 1nopA1 LEU 327 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.79 1nopA1 THR 328 H 0.17 0.47 -0.41 -0.55 8.28 7.95 1nopA1 THR 328 HA 0.13 -0.07 0.36 -0.75 4.39 4.06 1nopA1 THR 328 HB 0.17 0.16 0.20 -0.04 4.32 4.81 1nopA1 THR 328 HG23 0.12 -0.04 -0.05 -0.04 1.22 1.21 1nopA1 ALA 329 H 0.14 0.53 -0.20 -0.55 8.40 8.33 1nopA1 ALA 329 HA 0.09 0.01 0.37 -0.75 4.34 4.06 1nopA1 ALA 329 HB3 -0.13 0.04 0.05 -0.04 1.41 1.33 1nopA1 TYR 330 H 0.30 0.33 -0.47 -0.55 8.29 7.90 1nopA1 TYR 330 HA 0.09 0.05 0.43 -0.75 4.56 4.38 1nopA1 TYR 330 HB2 0.01 0.23 0.11 -0.04 3.06 3.36 1nopA1 TYR 330 HB3 -0.02 -0.13 -0.06 -0.04 2.98 2.73 1nopA1 TYR 330 HD2 -0.20 0.07 0.04 -0.04 7.15 7.02 1nopA1 TYR 330 HE2 -0.67 0.00 -0.09 -0.04 6.85 6.05 1nopA1 ASN 331 H 0.15 0.38 -0.30 -0.55 8.53 8.21 1nopA1 ASN 331 HA 0.09 0.05 0.29 -0.75 4.76 4.43 1nopA1 ASN 331 HB2 0.06 0.09 -0.34 -0.04 2.88 2.66 1nopA1 ASN 331 HB3 0.06 -0.05 0.27 -0.04 2.79 3.03 1nopA1 ASN 331 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 1nopA1 ASN 331 HD22 0.04 -0.03 0.06 -0.04 7.74 7.76 1nopA1 ALA 332 H 0.10 0.15 -0.10 -0.55 8.40 8.00 1nopA1 ALA 332 HA 0.05 0.28 0.74 -0.75 4.34 4.66 1nopA1 ALA 332 HB3 0.04 0.01 -0.08 -0.04 1.41 1.34 1nopA1 PRO 333 HA 0.04 0.09 0.35 -0.51 4.44 4.41 1nopA1 PRO 333 HB2 0.02 0.02 0.08 -0.04 2.28 2.37 1nopA1 PRO 333 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1nopA1 PRO 333 HG2 0.02 0.06 0.13 -0.04 2.03 2.20 1nopA1 PRO 333 HG3 0.03 0.08 0.13 -0.04 2.03 2.22 1nopA1 PRO 333 HD2 0.02 0.10 0.25 -0.04 3.68 4.01 1nopA1 PRO 333 HD3 0.03 0.32 0.32 -0.04 3.65 4.28 1nopA1 SER 334 H 0.03 0.16 -0.12 -0.55 8.46 7.98 1nopA1 SER 334 HA 0.05 0.11 0.34 -0.75 4.49 4.25 1nopA1 SER 334 HB2 0.10 0.05 -0.01 -0.04 3.95 4.04 1nopA1 SER 334 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 1nopA1 LEU 335 H 0.06 0.24 -0.40 -0.55 8.37 7.72 1nopA1 LEU 335 HA 0.27 0.09 0.54 -0.75 4.35 4.51 1nopA1 LEU 335 HB2 0.02 0.12 0.07 -0.04 1.64 1.81 1nopA1 LEU 335 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 1nopA1 LEU 335 HG -0.11 -0.10 -0.10 -0.04 1.64 1.29 1nopA1 LEU 335 HD13 -0.55 0.01 -0.02 -0.04 0.93 0.33 1nopA1 LEU 335 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.66 1nopA1 LYS 336 H 0.08 0.40 -0.14 -0.55 8.42 8.21 1nopA1 LYS 336 HA 0.11 0.04 0.38 -0.75 4.32 4.09 1nopA1 LYS 336 HB2 0.07 0.02 0.07 -0.04 1.87 1.98 1nopA1 LYS 336 HB3 0.05 0.17 0.12 -0.04 1.79 2.09 1nopA1 LYS 336 HG2 0.05 0.00 -0.03 -0.04 1.46 1.43 1nopA1 LYS 336 HG3 0.05 -0.02 -0.16 -0.04 1.46 1.30 1nopA1 LYS 336 HD2 0.10 -0.05 0.04 -0.04 1.69 1.75 1nopA1 LYS 336 HD3 0.08 0.02 -0.01 -0.04 1.68 1.73 1nopA1 LYS 336 HE2 0.08 0.01 -0.03 -0.04 2.99 3.01 1nopA1 LYS 336 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 1nopA1 GLU 337 H 0.05 0.26 -0.36 -0.55 8.60 8.00 1nopA1 GLU 337 HA -0.05 0.05 0.41 -0.75 4.29 3.95 1nopA1 GLU 337 HB2 -0.21 0.13 -0.01 -0.04 2.09 1.96 1nopA1 GLU 337 HB3 -0.21 0.00 0.01 -0.04 1.99 1.75 1nopA1 GLU 337 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1nopA1 GLU 337 HG3 -0.04 0.01 0.02 -0.04 2.34 2.28 1nopA1 TRP 338 H 0.22 0.23 -0.29 -0.55 7.97 7.58 1nopA1 TRP 338 HA 0.06 0.05 0.53 -0.75 4.62 4.51 1nopA1 TRP 338 HB2 0.07 0.08 0.16 -0.04 3.23 3.50 1nopA1 TRP 338 HB3 0.10 -0.02 -0.00 -0.04 3.23 3.27 1nopA1 TRP 338 HD1 -0.00 0.17 0.00 -0.04 7.22 7.35 1nopA1 TRP 338 HE1 -0.01 0.01 -0.13 -0.04 10.20 10.03 1nopA1 TRP 338 HE3 0.05 -0.03 -0.04 -0.04 7.59 7.54 1nopA1 TRP 338 HZ2 0.01 0.05 -0.37 -0.04 7.44 7.08 1nopA1 TRP 338 HZ3 -0.02 0.00 -0.21 -0.04 7.13 6.85 1nopA1 TRP 338 HH2 -0.03 0.14 -0.38 -0.04 7.19 6.88 1nopA1 ILE 339 H 0.21 0.55 -0.13 -0.55 8.25 8.33 1nopA1 ILE 339 HA 0.13 0.01 0.38 -0.75 4.18 3.95 1nopA1 ILE 339 HB 0.14 0.08 0.18 -0.04 1.89 2.25 1nopA1 ILE 339 HG12 0.10 -0.01 0.02 -0.04 1.49 1.57 1nopA1 ILE 339 HG13 0.15 0.01 -0.07 -0.04 1.21 1.27 1nopA1 ILE 339 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 1nopA1 ILE 339 HD13 0.12 -0.04 -0.26 -0.04 0.88 0.67 1nopA1 ASP 340 H 0.11 0.47 -0.25 -0.55 8.40 8.18 1nopA1 ASP 340 HA 0.26 0.03 0.44 -0.75 4.63 4.61 1nopA1 ASP 340 HB2 0.02 0.11 0.11 -0.04 2.71 2.92 1nopA1 ASP 340 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.67 1nopA1 VAL 341 H 0.04 0.40 -0.21 -0.55 8.24 7.92 1nopA1 VAL 341 HA 0.10 0.04 0.49 -0.75 4.13 4.01 1nopA1 VAL 341 HB 0.13 0.09 0.08 -0.04 2.12 2.38 1nopA1 VAL 341 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.91 1nopA1 VAL 341 HG23 -0.40 0.08 0.01 -0.04 0.95 0.61 1nopA1 ILE 342 H 0.17 0.45 -0.27 -0.55 8.25 8.05 1nopA1 ILE 342 HA 0.17 0.02 0.29 -0.75 4.18 3.90 1nopA1 ILE 342 HB 0.06 0.11 0.15 -0.04 1.89 2.17 1nopA1 ILE 342 HG12 0.15 -0.04 -0.05 -0.04 1.49 1.50 1nopA1 ILE 342 HG13 0.25 0.06 -0.02 -0.04 1.21 1.46 1nopA1 ILE 342 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.79 1nopA1 ILE 342 HD13 0.15 -0.03 -0.13 -0.04 0.88 0.83 1nopA1 HIS 343 H 0.15 0.37 -0.22 -0.55 8.41 8.16 1nopA1 HIS 343 HA 0.07 0.00 0.34 -0.75 4.63 4.29 1nopA1 HIS 343 HB2 0.06 0.09 0.18 -0.04 3.26 3.55 1nopA1 HIS 343 HB3 0.04 -0.03 -0.02 -0.04 3.20 3.15 1nopA1 HIS 343 HD2 0.06 -0.04 -0.21 -0.04 6.97 6.74 1nopA1 HIS 343 HE1 0.05 -0.05 -0.02 -0.04 7.75 7.68 1nopA1 LYS 344 H 0.17 0.31 -0.46 -0.55 8.42 7.88 1nopA1 LYS 344 HA 0.02 0.02 0.37 -0.75 4.32 3.96 1nopA1 LYS 344 HB2 -0.02 0.18 0.09 -0.04 1.87 2.08 1nopA1 LYS 344 HB3 -0.16 -0.12 0.12 -0.04 1.79 1.59 1nopA1 LYS 344 HG2 0.06 0.12 0.07 -0.04 1.46 1.67 1nopA1 LYS 344 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 1nopA1 LYS 344 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.59 1nopA1 LYS 344 HD3 -0.02 0.02 0.03 -0.04 1.68 1.68 1nopA1 LYS 344 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1nopA1 LYS 344 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1nopA1 HIS 345 H 0.20 0.48 -0.41 -0.55 8.41 8.13 1nopA1 HIS 345 HA 0.07 0.03 1.01 -0.75 4.63 4.98 1nopA1 HIS 345 HB2 0.07 0.04 0.02 -0.04 3.26 3.34 1nopA1 HIS 345 HB3 0.10 0.01 -0.13 -0.04 3.20 3.14 1nopA1 HIS 345 HD2 0.13 0.10 -0.47 -0.04 6.97 6.68 1nopA1 HIS 345 HE1 0.05 -0.07 -0.07 -0.04 7.75 7.61 1nopA1 ASP 346 H 0.15 0.76 0.19 -0.55 8.40 8.95 1nopA1 ASP 346 HA 0.05 0.04 0.84 -0.75 4.63 4.80 1nopA1 ASP 346 HB2 0.06 -0.01 0.01 -0.04 2.71 2.74 1nopA1 ASP 346 HB3 0.11 0.10 0.21 -0.04 2.70 3.08 1nopA1 LEU 347 H -0.04 0.68 0.32 -0.55 8.37 8.79 1nopA1 LEU 347 HA -0.43 0.21 0.75 -0.75 4.35 4.12 1nopA1 LEU 347 HB2 -0.14 0.14 0.17 -0.04 1.64 1.77 1nopA1 LEU 347 HB3 -0.25 -0.16 0.23 -0.04 1.64 1.42 1nopA1 LEU 347 HG -2.04 0.03 -0.04 -0.04 1.64 -0.45 1nopA1 LEU 347 HD13 -0.17 0.02 -0.24 -0.04 0.93 0.50 1nopA1 LEU 347 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.87 1nopA1 SER 348 H 0.04 0.09 -0.37 -0.55 8.46 7.67 1nopA1 SER 348 HA 0.02 -0.03 -0.26 -0.75 4.49 3.47 1nopA1 SER 348 HB2 0.03 0.05 0.02 -0.04 3.95 4.01 1nopA1 SER 348 HB3 0.03 -0.09 -0.16 -0.04 3.93 3.67 1nopA1 GLU 349 H 0.14 0.11 -0.35 -0.55 8.60 7.95 1nopA1 GLU 349 HA 0.05 0.16 0.66 -0.75 4.29 4.41 1nopA1 GLU 349 HB2 0.13 0.02 0.02 -0.04 2.09 2.22 1nopA1 GLU 349 HB3 0.06 0.04 0.12 -0.04 1.99 2.17 1nopA1 GLU 349 HG2 0.08 -0.10 -0.05 -0.04 2.34 2.22 1nopA1 GLU 349 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1nopA1 THR 350 H 0.12 0.29 -0.24 -0.55 8.28 7.90 1nopA1 THR 350 HA 0.13 0.05 0.47 -0.75 4.39 4.28 1nopA1 THR 350 HB -0.06 -0.15 0.17 -0.04 4.32 4.23 1nopA1 THR 350 HG23 -0.59 -0.05 0.04 -0.04 1.22 0.58 1nopA1 ASN 351 H 0.08 0.15 0.23 -0.55 8.53 8.45 1nopA1 ASN 351 HA -0.07 0.16 0.93 -0.75 4.76 5.03 1nopA1 ASN 351 HB2 0.07 0.02 0.16 -0.04 2.88 3.08 1nopA1 ASN 351 HB3 0.04 0.08 0.03 -0.04 2.79 2.89 1nopA1 ASN 351 HD21 0.08 0.43 0.17 -0.04 7.03 7.66 1nopA1 ASN 351 HD22 0.04 -0.06 0.08 -0.04 7.74 7.75 1nopA1 VAL 352 H -0.22 0.02 0.02 -0.55 8.24 7.51 1nopA1 VAL 352 HA -0.14 0.30 1.10 -0.75 4.13 4.64 1nopA1 VAL 352 HB -0.65 0.01 0.03 -0.04 2.12 1.46 1nopA1 VAL 352 HG13 -0.54 0.01 -0.14 -0.04 0.97 0.26 1nopA1 VAL 352 HG23 -1.15 -0.04 -0.12 -0.04 0.95 -0.40 1nopA1 TYR 353 H 0.04 0.57 0.32 -0.55 8.29 8.67 1nopA1 TYR 353 HA 0.01 0.13 0.89 -0.75 4.56 4.83 1nopA1 TYR 353 HB2 -0.09 -0.02 0.12 -0.04 3.06 3.02 1nopA1 TYR 353 HB3 -0.07 0.08 -0.06 -0.04 2.98 2.89 1nopA1 TYR 353 HD2 -0.07 0.04 0.02 -0.04 7.15 7.10 1nopA1 TYR 353 HE2 -0.23 -0.01 -0.01 -0.04 6.85 6.56 1nopA1 LEU 354 H 0.07 0.15 0.12 -0.55 8.37 8.16 1nopA1 LEU 354 HA -0.05 0.24 0.77 -0.75 4.35 4.56 1nopA1 LEU 354 HB2 -0.48 -0.03 0.07 -0.04 1.64 1.16 1nopA1 LEU 354 HB3 -0.19 -0.02 0.09 -0.04 1.64 1.47 1nopA1 LEU 354 HG -0.18 -0.01 -0.16 -0.04 1.64 1.25 1nopA1 LEU 354 HD13 -0.22 0.05 -0.02 -0.04 0.93 0.69 1nopA1 LEU 354 HD23 -0.35 -0.00 -0.18 -0.04 0.89 0.31 1nopA1 ILE 355 H -0.05 0.64 0.22 -0.55 8.25 8.51 1nopA1 ILE 355 HA 0.01 0.19 0.78 -0.75 4.18 4.40 1nopA1 ILE 355 HB 0.03 -0.07 -0.03 -0.04 1.89 1.77 1nopA1 ILE 355 HG12 -0.02 0.10 -0.26 -0.04 1.49 1.27 1nopA1 ILE 355 HG13 -0.01 0.01 -0.46 -0.04 1.21 0.72 1nopA1 ILE 355 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.76 1nopA1 ILE 355 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.62 1nopA1 GLY 356 H 0.12 0.28 0.11 -0.55 8.43 8.39 1nopA1 GLY 356 HA2 -0.05 0.24 1.01 -0.51 4.01 4.69 1nopA1 GLY 356 HA3 0.25 0.05 0.34 -0.51 4.01 4.13 1nopA1 SER 357 H 0.04 0.70 0.43 -0.55 8.46 9.09 1nopA1 SER 357 HA 0.07 0.06 0.85 -0.75 4.49 4.73 1nopA1 SER 357 HB2 -0.11 -0.22 0.10 -0.04 3.95 3.68 1nopA1 SER 357 HB3 -0.11 0.19 0.01 -0.04 3.93 3.97 1nopA1 THR 358 H -0.33 0.25 0.11 -0.55 8.28 7.76 1nopA1 THR 358 HA -0.74 0.08 0.64 -0.75 4.39 3.62 1nopA1 THR 358 HB -1.49 -0.09 -0.45 -0.04 4.32 2.25 1nopA1 THR 358 HG23 -1.09 0.02 -0.24 -0.04 1.22 -0.13 1nopA1 PRO 359 HA -0.18 0.21 0.07 -0.51 4.44 4.03 1nopA1 PRO 359 HB2 -0.22 -0.10 -0.00 -0.04 2.28 1.91 1nopA1 PRO 359 HB3 -0.20 0.15 -0.01 -0.04 2.02 1.92 1nopA1 PRO 359 HG2 -0.52 0.12 0.06 -0.04 2.03 1.66 1nopA1 PRO 359 HG3 -0.70 -0.01 -0.14 -0.04 2.03 1.14 1nopA1 PRO 359 HD2 -0.77 0.13 0.09 -0.04 3.68 3.09 1nopA1 PRO 359 HD3 -1.80 0.07 0.05 -0.04 3.65 1.93 1nopA1 GLY 360 H -0.09 0.63 0.43 -0.55 8.43 8.86 1nopA1 GLY 360 HA2 -0.29 -0.05 0.23 -0.51 4.01 3.39 1nopA1 GLY 360 HA3 -0.68 0.15 0.65 -0.51 4.01 3.62 1nopA1 ARG 361 H -0.56 0.23 0.15 -0.55 8.46 7.73 1nopA1 ARG 361 HA -0.18 0.32 0.85 -0.75 4.34 4.57 1nopA1 ARG 361 HB2 -0.18 -0.02 0.11 -0.04 1.90 1.77 1nopA1 ARG 361 HB3 -0.12 -0.02 -0.06 -0.04 1.80 1.57 1nopA1 ARG 361 HG2 -0.07 -0.02 -0.07 -0.04 1.67 1.47 1nopA1 ARG 361 HG3 -0.12 0.04 -0.28 -0.04 1.67 1.27 1nopA1 ARG 361 HD2 -0.08 0.00 -0.05 -0.04 3.22 3.05 1nopA1 ARG 361 HD3 -0.05 -0.03 -0.07 -0.04 3.22 3.03 1nopA1 PHE 362 H 0.06 0.39 0.25 -0.55 8.34 8.48 1nopA1 PHE 362 HA 0.03 0.16 0.77 -0.75 4.62 4.82 1nopA1 PHE 362 HB2 0.03 -0.01 0.02 -0.04 3.15 3.15 1nopA1 PHE 362 HB3 0.06 0.01 -0.37 -0.04 3.06 2.73 1nopA1 PHE 362 HD2 0.13 0.03 -0.12 -0.04 7.28 7.28 1nopA1 PHE 362 HE2 0.04 0.08 -0.14 -0.04 7.38 7.32 1nopA1 PHE 362 HZ -0.38 0.14 -0.39 -0.04 7.32 6.64 1nopA1 GLN 363 H 0.12 0.21 0.18 -0.55 8.47 8.44 1nopA1 GLN 363 HA 0.00 0.41 1.00 -0.75 4.36 5.02 1nopA1 GLN 363 HB2 0.01 -0.04 -0.01 -0.04 2.15 2.08 1nopA1 GLN 363 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1nopA1 GLN 363 HG2 -0.01 0.16 -0.19 -0.04 2.40 2.32 1nopA1 GLN 363 HG3 -0.01 -0.09 -0.47 -0.04 2.39 1.78 1nopA1 GLN 363 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.82 1nopA1 GLN 363 HE22 -0.02 -0.03 -0.15 -0.04 7.69 7.44 1nopA1 GLY 364 H -0.01 0.27 0.20 -0.55 8.43 8.34 1nopA1 GLY 364 HA2 -0.00 0.10 0.37 -0.51 4.01 3.97 1nopA1 GLY 364 HA3 0.01 0.03 0.50 -0.51 4.01 4.03 1nopA1 SER 365 H -0.00 0.16 0.22 -0.55 8.46 8.29 1nopA1 SER 365 HA -0.02 0.15 0.56 -0.75 4.49 4.43 1nopA1 SER 365 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 1nopA1 SER 365 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.99 1nopA1 GLN 366 H 0.01 0.34 -0.19 -0.55 8.47 8.08 1nopA1 GLN 366 HA -0.07 0.11 0.31 -0.75 4.36 3.96 1nopA1 GLN 366 HB2 0.14 0.17 0.15 -0.04 2.15 2.56 1nopA1 GLN 366 HB3 0.24 -0.00 0.04 -0.04 2.02 2.26 1nopA1 GLN 366 HG2 0.04 0.02 -0.01 -0.04 2.40 2.41 1nopA1 GLN 366 HG3 0.05 -0.04 0.10 -0.04 2.39 2.46 1nopA1 GLN 366 HE21 0.10 0.01 0.01 -0.04 6.97 7.05 1nopA1 GLN 366 HE22 0.06 -0.03 0.02 -0.04 7.69 7.70 1nopA1 LYS 367 H -0.02 0.21 -0.64 -0.55 8.42 7.41 1nopA1 LYS 367 HA -0.09 0.01 0.34 -0.75 4.32 3.83 1nopA1 LYS 367 HB2 -0.12 0.14 -0.12 -0.04 1.87 1.73 1nopA1 LYS 367 HB3 -0.24 0.05 -0.21 -0.04 1.79 1.35 1nopA1 LYS 367 HG2 -0.68 -0.07 -0.07 -0.04 1.46 0.60 1nopA1 LYS 367 HG3 -0.22 0.08 -0.11 -0.04 1.46 1.17 1nopA1 LYS 367 HD2 -0.35 0.01 -0.10 -0.04 1.69 1.21 1nopA1 LYS 367 HD3 -0.87 -0.04 -0.12 -0.04 1.68 0.61 1nopA1 LYS 367 HE2 -0.14 0.13 -0.13 -0.04 2.99 2.81 1nopA1 LYS 367 HE3 -0.11 -0.04 -0.02 -0.04 2.99 2.77 1nopA1 ASP 368 H -0.08 0.35 -0.46 -0.55 8.40 7.67 1nopA1 ASP 368 HA 0.05 0.04 0.11 -0.75 4.63 4.07 1nopA1 ASP 368 HB2 -0.09 0.15 -0.02 -0.04 2.71 2.71 1nopA1 ASP 368 HB3 -0.07 0.01 0.00 -0.04 2.70 2.61 1nopA1 ASN 369 H -0.32 0.38 -0.58 -0.55 8.53 7.46 1nopA1 ASN 369 HA -0.56 0.10 0.36 -0.75 4.76 3.91 1nopA1 ASN 369 HB2 -0.89 0.20 0.09 -0.04 2.88 2.24 1nopA1 ASN 369 HB3 -2.12 -0.03 -0.05 -0.04 2.79 0.55 1nopA1 ASN 369 HD21 -0.17 -0.05 -0.05 -0.04 7.03 6.71 1nopA1 ASN 369 HD22 -0.24 0.00 -0.02 -0.04 7.74 7.44 1nopA1 TRP 370 H -0.22 0.25 -0.16 -0.55 7.97 7.30 1nopA1 TRP 370 HA -0.09 0.31 0.91 -0.75 4.62 5.00 1nopA1 TRP 370 HB2 -0.41 -0.04 -0.07 -0.04 3.23 2.67 1nopA1 TRP 370 HB3 -0.18 -0.06 0.07 -0.04 3.23 3.03 1nopA1 TRP 370 HD1 -2.11 -0.01 -0.12 -0.04 7.22 4.94 1nopA1 TRP 370 HE1 -0.29 -0.03 -0.11 -0.04 10.20 9.72 1nopA1 TRP 370 HE3 -0.01 0.05 -0.24 -0.04 7.59 7.35 1nopA1 TRP 370 HZ2 0.00 -0.03 -0.12 -0.04 7.44 7.26 1nopA1 TRP 370 HZ3 0.21 -0.05 -0.08 -0.04 7.13 7.17 1nopA1 TRP 370 HH2 0.07 -0.00 -0.40 -0.04 7.19 6.82 1nopA1 GLY 371 H 0.23 0.59 0.29 -0.55 8.43 9.00 1nopA1 GLY 371 HA2 0.26 0.07 0.31 -0.51 4.01 4.14 1nopA1 GLY 371 HA3 0.28 0.13 0.32 -0.51 4.01 4.22 1nopA1 HIS 372 H 0.47 0.54 0.31 -0.55 8.41 9.18 1nopA1 HIS 372 HA 0.20 0.09 0.39 -0.75 4.63 4.56 1nopA1 HIS 372 HB2 -0.30 0.04 0.08 -0.04 3.26 3.04 1nopA1 HIS 372 HB3 0.10 -0.01 0.08 -0.04 3.20 3.33 1nopA1 HIS 372 HD2 0.58 0.14 -0.13 -0.04 6.97 7.52 1nopA1 HIS 372 HE1 0.05 -0.04 -0.12 -0.04 7.75 7.61 1nopA1 PHE 373 H 0.03 0.21 -0.11 -0.55 8.34 7.91 1nopA1 PHE 373 HA -0.10 0.05 0.47 -0.75 4.62 4.28 1nopA1 PHE 373 HB2 -0.16 0.15 0.11 -0.04 3.15 3.22 1nopA1 PHE 373 HB3 -0.11 0.01 -0.21 -0.04 3.06 2.72 1nopA1 PHE 373 HD2 -0.35 -0.03 -0.12 -0.04 7.28 6.74 1nopA1 PHE 373 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.27 1nopA1 PHE 373 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 1nopA1 ARG 374 H 0.09 0.30 -0.56 -0.55 8.46 7.74 1nopA1 ARG 374 HA -0.06 0.31 0.36 -0.75 4.34 4.19 1nopA1 ARG 374 HB2 -0.07 -0.01 -0.59 -0.04 1.90 1.18 1nopA1 ARG 374 HB3 0.07 0.16 -0.22 -0.04 1.80 1.76 1nopA1 ARG 374 HG2 -0.01 -0.15 -0.01 -0.04 1.67 1.46 1nopA1 ARG 374 HG3 -0.04 -0.04 -0.36 -0.04 1.67 1.19 1nopA1 ARG 374 HD2 -0.11 -0.03 0.04 -0.04 3.22 3.07 1nopA1 ARG 374 HD3 -0.21 0.15 0.01 -0.04 3.22 3.13 1nopA1 LEU 375 H 0.04 0.25 -0.45 -0.55 8.37 7.66 1nopA1 LEU 375 HA -0.18 0.01 0.26 -0.75 4.35 3.69 1nopA1 LEU 375 HB2 0.00 -0.05 -0.04 -0.04 1.64 1.51 1nopA1 LEU 375 HB3 -0.14 0.15 0.06 -0.04 1.64 1.67 1nopA1 LEU 375 HG -0.47 0.12 -0.37 -0.04 1.64 0.88 1nopA1 LEU 375 HD13 -0.59 -0.02 -0.12 -0.04 0.93 0.16 1nopA1 LEU 375 HD23 -0.42 -0.01 -0.16 -0.04 0.89 0.26 1nopA1 LYS 376 H -0.17 0.58 -0.08 -0.55 8.42 8.19 1nopA1 LYS 376 HA -0.25 0.17 0.41 -0.75 4.32 3.90 1nopA1 LYS 376 HB2 -0.32 -0.04 0.14 -0.04 1.87 1.61 1nopA1 LYS 376 HB3 -0.30 0.04 0.22 -0.04 1.79 1.70 1nopA1 LYS 376 HG2 -0.22 -0.03 -0.21 -0.04 1.46 0.96 1nopA1 LYS 376 HG3 -0.24 0.04 -0.03 -0.04 1.46 1.19 1nopA1 LYS 376 HD2 -0.75 -0.05 -0.05 -0.04 1.69 0.80 1nopA1 LYS 376 HD3 -0.38 -0.06 -0.08 -0.04 1.68 1.12 1nopA1 LYS 376 HE2 -0.22 0.07 -0.10 -0.04 2.99 2.70 1nopA1 LYS 376 HE3 -0.31 -0.01 -0.28 -0.04 2.99 2.35 1nopA1 LYS 377 H -0.12 0.73 -0.15 -0.55 8.42 8.33 1nopA1 LYS 377 HA -0.12 -0.05 0.36 -0.75 4.32 3.76 1nopA1 LYS 377 HB2 -0.05 -0.07 0.08 -0.04 1.87 1.79 1nopA1 LYS 377 HB3 -0.08 0.24 0.16 -0.04 1.79 2.07 1nopA1 LYS 377 HG2 -0.07 0.02 -0.04 -0.04 1.46 1.32 1nopA1 LYS 377 HG3 -0.08 -0.02 -0.25 -0.04 1.46 1.07 1nopA1 LYS 377 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.57 1nopA1 LYS 377 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 1nopA1 LYS 377 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.84 1nopA1 LYS 377 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1nopA1 LEU 378 H -0.16 0.60 -0.12 -0.55 8.37 8.15 1nopA1 LEU 378 HA -0.08 -0.02 0.36 -0.75 4.35 3.86 1nopA1 LEU 378 HB2 -0.26 0.10 0.07 -0.04 1.64 1.51 1nopA1 LEU 378 HB3 -0.38 -0.07 -0.05 -0.04 1.64 1.10 1nopA1 LEU 378 HG -0.11 0.11 0.02 -0.04 1.64 1.62 1nopA1 LEU 378 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.61 1nopA1 LEU 378 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.62 1nopA1 LEU 379 H -0.28 0.69 -0.20 -0.55 8.37 8.03 1nopA1 LEU 379 HA -0.27 -0.03 0.43 -0.75 4.35 3.73 1nopA1 LEU 379 HB2 -0.30 0.12 0.01 -0.04 1.64 1.44 1nopA1 LEU 379 HB3 -0.25 0.19 -0.15 -0.04 1.64 1.39 1nopA1 LEU 379 HG -0.62 0.06 -0.05 -0.04 1.64 0.99 1nopA1 LEU 379 HD13 -0.84 0.04 -0.13 -0.04 0.93 -0.04 1nopA1 LEU 379 HD23 -0.92 -0.04 -0.11 -0.04 0.89 -0.22 1nopA1 LYS 380 H -0.19 0.47 -0.23 -0.55 8.42 7.92 1nopA1 LYS 380 HA -0.14 0.12 0.39 -0.75 4.32 3.93 1nopA1 LYS 380 HB2 -0.14 0.06 0.02 -0.04 1.87 1.77 1nopA1 LYS 380 HB3 -0.14 0.07 0.13 -0.04 1.79 1.80 1nopA1 LYS 380 HG2 -0.11 -0.07 -0.14 -0.04 1.46 1.10 1nopA1 LYS 380 HG3 -0.11 0.14 -0.01 -0.04 1.46 1.44 1nopA1 LYS 380 HD2 -0.08 -0.03 -0.05 -0.04 1.69 1.49 1nopA1 LYS 380 HD3 -0.10 0.01 -0.08 -0.04 1.68 1.47 1nopA1 LYS 380 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1nopA1 LYS 380 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1nopA1 ASP 381 H -0.23 0.48 -0.11 -0.55 8.40 8.00 1nopA1 ASP 381 HA -0.25 0.05 0.48 -0.75 4.63 4.16 1nopA1 ASP 381 HB2 -0.49 0.10 0.09 -0.04 2.71 2.38 1nopA1 ASP 381 HB3 -0.66 -0.06 0.03 -0.04 2.70 1.97 1nopA1 HIS 382 H -0.20 0.32 -0.13 -0.55 8.41 7.85 1nopA1 HIS 382 HA -0.07 0.19 1.02 -0.75 4.63 5.02 1nopA1 HIS 382 HB2 -0.30 0.08 0.04 -0.04 3.26 3.04 1nopA1 HIS 382 HB3 -0.08 -0.11 0.14 -0.04 3.20 3.10 1nopA1 HIS 382 HD2 -0.36 0.04 0.05 -0.04 6.97 6.65 1nopA1 HIS 382 HE1 0.10 -0.04 -0.04 -0.04 7.75 7.73 1nopA1 ALA 383 H -0.11 0.21 -0.04 -0.55 8.40 7.92 1nopA1 ALA 383 HA -0.03 0.16 0.84 -0.75 4.34 4.56 1nopA1 ALA 383 HB3 -0.06 0.06 0.18 -0.04 1.41 1.55 1nopA1 SER 384 H -0.09 0.27 0.20 -0.55 8.46 8.29 1nopA1 SER 384 HA -0.09 0.09 0.53 -0.75 4.49 4.26 1nopA1 SER 384 HB2 -0.09 0.07 0.07 -0.04 3.95 3.96 1nopA1 SER 384 HB3 -0.07 0.02 0.08 -0.04 3.93 3.92 1nopA1 SER 385 H -0.11 0.05 0.05 -0.55 8.46 7.91 1nopA1 SER 385 HA -0.21 0.18 0.56 -0.75 4.49 4.27 1nopA1 SER 385 HB2 -0.10 0.05 0.10 -0.04 3.95 3.95 1nopA1 SER 385 HB3 -0.11 -0.05 0.01 -0.04 3.93 3.74 1nopA1 MET 386 H -0.26 0.21 0.09 -0.55 8.47 7.96 1nopA1 MET 386 HA -0.13 0.13 0.40 -0.75 4.52 4.17 1nopA1 MET 386 HB2 -0.13 -0.04 0.07 -0.04 2.15 2.00 1nopA1 MET 386 HB3 -0.30 0.14 -0.28 -0.04 2.03 1.56 1nopA1 MET 386 HG2 -0.40 -0.02 0.09 -0.04 2.63 2.26 1nopA1 MET 386 HG3 -0.58 -0.02 0.00 -0.04 2.56 1.92 1nopA1 MET 386 HE3 -1.14 0.04 -0.01 -0.04 2.10 0.94 1nopA1 SER 391 HA 0.07 -0.01 0.16 -0.75 4.49 3.96 1nopA1 SER 391 HB2 0.06 -0.03 0.07 -0.04 3.95 4.01 1nopA1 SER 391 HB3 0.12 -0.04 0.02 -0.04 3.93 3.98 1nopA1 TRP 392 H 0.37 0.17 0.15 -0.55 7.97 8.11 1nopA1 TRP 392 HA -0.14 0.04 0.81 -0.75 4.62 4.58 1nopA1 TRP 392 HB2 -0.08 -0.04 0.16 -0.04 3.23 3.24 1nopA1 TRP 392 HB3 -0.14 0.22 -0.01 -0.04 3.23 3.26 1nopA1 TRP 392 HD1 -0.07 -0.03 0.00 -0.04 7.22 7.09 1nopA1 TRP 392 HE1 -0.06 -0.08 0.05 -0.04 10.20 10.07 1nopA1 TRP 392 HE3 -0.16 0.22 -0.32 -0.04 7.59 7.29 1nopA1 TRP 392 HZ2 -0.06 -0.06 -0.00 -0.04 7.44 7.28 1nopA1 TRP 392 HZ3 -0.12 -0.08 -0.21 -0.04 7.13 6.69 1nopA1 TRP 392 HH2 -0.06 -0.03 -0.11 -0.04 7.19 6.95 1nopA1 PRO 393 HA 0.09 0.17 0.43 -0.51 4.44 4.62 1nopA1 PRO 393 HB2 -0.05 -0.07 -0.08 -0.04 2.28 2.05 1nopA1 PRO 393 HB3 0.34 -0.01 0.04 -0.04 2.02 2.35 1nopA1 PRO 393 HG2 -0.52 -0.03 0.01 -0.04 2.03 1.45 1nopA1 PRO 393 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1nopA1 PRO 393 HD2 -0.46 0.28 -0.01 -0.04 3.68 3.44 1nopA1 PRO 393 HD3 -0.32 0.11 0.17 -0.04 3.65 3.56 1nopA1 VAL 394 H 0.11 0.54 0.34 -0.55 8.24 8.68 1nopA1 VAL 394 HA -0.07 0.25 0.92 -0.75 4.13 4.47 1nopA1 VAL 394 HB 0.04 -0.06 0.14 -0.04 2.12 2.20 1nopA1 VAL 394 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.75 1nopA1 VAL 394 HG23 0.01 0.04 -0.19 -0.04 0.95 0.77 1nopA1 VAL 395 H -0.07 0.83 0.35 -0.55 8.24 8.81 1nopA1 VAL 395 HA 0.14 0.25 1.06 -0.75 4.13 4.82 1nopA1 VAL 395 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 1nopA1 VAL 395 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.79 1nopA1 VAL 395 HG23 0.03 0.00 -0.13 -0.04 0.95 0.81 1nopA1 GLY 396 H 0.14 0.79 0.38 -0.55 8.43 9.19 1nopA1 GLY 396 HA2 -0.08 0.23 1.02 -0.51 4.01 4.66 1nopA1 GLY 396 HA3 0.29 -0.06 0.35 -0.51 4.01 4.09 1nopA1 GLN 397 H -0.42 0.64 0.35 -0.55 8.47 8.50 1nopA1 GLN 397 HA -0.50 0.19 0.97 -0.75 4.36 4.27 1nopA1 GLN 397 HB2 -0.28 -0.01 -0.20 -0.04 2.15 1.62 1nopA1 GLN 397 HB3 -0.11 -0.03 0.10 -0.04 2.02 1.93 1nopA1 GLN 397 HG2 -0.26 0.09 0.02 -0.04 2.40 2.20 1nopA1 GLN 397 HG3 -0.53 -0.05 -0.10 -0.04 2.39 1.67 1nopA1 GLN 397 HE21 -0.16 0.29 -0.26 -0.04 6.97 6.79 1nopA1 GLN 397 HE22 -0.28 0.05 -0.13 -0.04 7.69 7.30 1nopA1 PHE 398 H -0.80 0.57 0.36 -0.55 8.34 7.92 1nopA1 PHE 398 HA -0.05 0.22 0.82 -0.75 4.62 4.86 1nopA1 PHE 398 HB2 0.03 -0.27 0.17 -0.04 3.15 3.04 1nopA1 PHE 398 HB3 0.09 0.14 -0.17 -0.04 3.06 3.07 1nopA1 PHE 398 HD2 -0.02 -0.02 -0.43 -0.04 7.28 6.78 1nopA1 PHE 398 HE2 -0.20 0.01 -0.20 -0.04 7.38 6.95 1nopA1 PHE 398 HZ -0.19 -0.01 -0.20 -0.04 7.32 6.88 1nopA1 SER 399 H 0.15 -0.02 0.21 -0.55 8.46 8.25 1nopA1 SER 399 HA 0.06 0.21 1.02 -0.75 4.49 5.03 1nopA1 SER 399 HB2 -0.08 0.08 0.25 -0.04 3.95 4.17 1nopA1 SER 399 HB3 -0.19 0.21 -0.07 -0.04 3.93 3.84 1nopA1 SER 400 H 0.16 -0.00 0.20 -0.55 8.46 8.27 1nopA1 SER 400 HA 0.03 0.20 0.51 -0.75 4.49 4.48 1nopA1 SER 400 HB2 -0.07 0.18 -0.09 -0.04 3.95 3.93 1nopA1 SER 400 HB3 -0.09 -0.09 -0.01 -0.04 3.93 3.70 1nopA1 VAL 401 H -0.15 0.29 0.01 -0.55 8.24 7.83 1nopA1 VAL 401 HA -0.34 0.25 0.90 -0.75 4.13 4.18 1nopA1 VAL 401 HB -1.01 -0.08 0.11 -0.04 2.12 1.09 1nopA1 VAL 401 HG13 -0.44 0.06 -0.08 -0.04 0.97 0.47 1nopA1 VAL 401 HG23 -0.75 0.02 -0.27 -0.04 0.95 -0.09 1nopA1 GLY 402 H -0.23 0.76 0.27 -0.55 8.43 8.68 1nopA1 GLY 402 HA2 -0.10 0.06 0.49 -0.51 4.01 3.95 1nopA1 GLY 402 HA3 -0.20 -0.17 0.40 -0.51 4.01 3.53 1nopA1 SER 403 H -0.10 0.09 0.14 -0.55 8.46 8.04 1nopA1 SER 403 HA -0.01 0.16 0.71 -0.75 4.49 4.59 1nopA1 SER 403 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 1nopA1 SER 403 HB3 -0.09 -0.02 0.19 -0.04 3.93 3.97 1nopA1 LEU 404 H 0.01 0.24 0.09 -0.55 8.37 8.17 1nopA1 LEU 404 HA -0.11 0.11 0.47 -0.75 4.35 4.07 1nopA1 LEU 404 HB2 0.22 0.08 -0.00 -0.04 1.64 1.89 1nopA1 LEU 404 HB3 0.38 -0.10 0.03 -0.04 1.64 1.91 1nopA1 LEU 404 HG -0.10 0.18 -0.08 -0.04 1.64 1.59 1nopA1 LEU 404 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1nopA1 LEU 404 HD23 -0.26 -0.01 -0.41 -0.04 0.89 0.17 1nopA1 GLY 405 H 0.15 0.04 -0.14 -0.55 8.43 7.93 1nopA1 GLY 405 HA2 0.10 0.03 0.30 -0.51 4.01 3.94 1nopA1 GLY 405 HA3 0.15 0.16 0.84 -0.51 4.01 4.66 1nopA1 ALA 406 H 0.07 0.12 0.17 -0.55 8.40 8.21 1nopA1 ALA 406 HA 0.22 0.25 0.41 -0.75 4.34 4.47 1nopA1 ALA 406 HB3 0.02 0.00 0.14 -0.04 1.41 1.53 1nopA1 ASP 407 H -0.23 0.09 -0.15 -0.55 8.40 7.57 1nopA1 ASP 407 HA -2.10 0.18 0.35 -0.75 4.63 2.30 1nopA1 ASP 407 HB2 -0.55 -0.02 0.17 -0.04 2.71 2.26 1nopA1 ASP 407 HB3 -0.37 0.20 0.02 -0.04 2.70 2.51 1nopA1 GLU 408 H -1.19 0.26 0.10 -0.55 8.60 7.22 1nopA1 GLU 408 HA -0.81 0.08 0.31 -0.75 4.29 3.12 1nopA1 GLU 408 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 1nopA1 GLU 408 HB3 -0.22 0.09 0.09 -0.04 1.99 1.90 1nopA1 GLU 408 HG2 -0.23 -0.10 -0.01 -0.04 2.34 1.95 1nopA1 GLU 408 HG3 -0.09 0.01 -0.25 -0.04 2.34 1.96 1nopA1 SER 409 H -0.32 0.08 -0.48 -0.55 8.46 7.20 1nopA1 SER 409 HA -0.09 0.13 0.48 -0.75 4.49 4.26 1nopA1 SER 409 HB2 -0.14 -0.04 -0.00 -0.04 3.95 3.74 1nopA1 SER 409 HB3 -0.07 0.07 -0.01 -0.04 3.93 3.87 1nopA1 LYS 410 H -0.12 0.31 -0.16 -0.55 8.42 7.89 1nopA1 LYS 410 HA 0.03 0.11 0.49 -0.75 4.32 4.20 1nopA1 LYS 410 HB2 0.07 0.17 0.20 -0.04 1.87 2.28 1nopA1 LYS 410 HB3 0.09 0.04 0.12 -0.04 1.79 2.00 1nopA1 LYS 410 HG2 -0.07 -0.07 0.05 -0.04 1.46 1.33 1nopA1 LYS 410 HG3 -0.00 -0.23 0.14 -0.04 1.46 1.32 1nopA1 LYS 410 HD2 0.02 0.02 0.07 -0.04 1.69 1.76 1nopA1 LYS 410 HD3 0.01 0.08 0.05 -0.04 1.68 1.77 1nopA1 LYS 410 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.93 1nopA1 LYS 410 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1nopA1 TRP 411 H 0.13 0.01 -0.32 -0.55 7.97 7.24 1nopA1 TRP 411 HA 0.02 0.04 0.68 -0.75 4.62 4.61 1nopA1 TRP 411 HB2 0.03 0.12 -0.24 -0.04 3.23 3.10 1nopA1 TRP 411 HB3 0.04 0.11 0.01 -0.04 3.23 3.35 1nopA1 TRP 411 HD1 0.09 -0.03 0.15 -0.04 7.22 7.38 1nopA1 TRP 411 HE1 0.20 0.43 0.18 -0.04 10.20 10.97 1nopA1 TRP 411 HE3 -0.05 -0.01 -0.17 -0.04 7.59 7.31 1nopA1 TRP 411 HZ2 0.11 0.09 -0.12 -0.04 7.44 7.48 1nopA1 TRP 411 HZ3 -0.54 0.04 -0.21 -0.04 7.13 6.38 1nopA1 TRP 411 HH2 -0.84 0.06 -0.21 -0.04 7.19 6.16 1nopA1 LEU 412 H 0.32 0.14 0.10 -0.55 8.37 8.38 1nopA1 LEU 412 HA -0.18 0.07 0.26 -0.75 4.35 3.74 1nopA1 LEU 412 HB2 0.47 -0.02 0.10 -0.04 1.64 2.15 1nopA1 LEU 412 HB3 0.20 -0.04 0.19 -0.04 1.64 1.96 1nopA1 LEU 412 HG -0.01 0.08 -0.23 -0.04 1.64 1.44 1nopA1 LEU 412 HD13 0.10 0.01 -0.06 -0.04 0.93 0.93 1nopA1 LEU 412 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1nopA1 CYS 413 H -0.06 0.59 0.15 -0.55 8.50 8.63 1nopA1 CYS 413 HA -0.11 0.17 0.65 -0.75 4.58 4.54 1nopA1 CYS 413 HB2 -0.06 -0.06 -0.08 -0.04 2.97 2.73 1nopA1 CYS 413 HB3 -0.05 0.09 0.00 -0.04 2.97 2.98 1nopA1 SER 414 H -0.11 -0.04 -0.38 -0.55 8.46 7.38 1nopA1 SER 414 HA -0.09 0.16 0.50 -0.75 4.49 4.31 1nopA1 SER 414 HB2 -0.04 0.02 0.05 -0.04 3.95 3.93 1nopA1 SER 414 HB3 -0.05 0.04 0.06 -0.04 3.93 3.94 1nopA1 GLU 415 H -0.19 0.10 0.07 -0.55 8.60 8.03 1nopA1 GLU 415 HA -0.16 0.14 0.28 -0.75 4.29 3.79 1nopA1 GLU 415 HB2 0.16 0.03 0.03 -0.04 2.09 2.26 1nopA1 GLU 415 HB3 0.08 -0.02 0.08 -0.04 1.99 2.09 1nopA1 GLU 415 HG2 -0.10 -0.02 0.21 -0.04 2.34 2.39 1nopA1 GLU 415 HG3 -0.60 0.09 0.06 -0.04 2.34 1.84 1nopA1 PHE 416 H -0.79 0.50 -0.08 -0.55 8.34 7.43 1nopA1 PHE 416 HA -1.22 0.03 0.29 -0.75 4.62 2.96 1nopA1 PHE 416 HB2 -2.70 -0.09 -0.02 -0.04 3.15 0.29 1nopA1 PHE 416 HB3 -1.22 0.16 0.14 -0.04 3.06 2.10 1nopA1 PHE 416 HD2 -0.67 0.02 -0.08 -0.04 7.28 6.51 1nopA1 PHE 416 HE2 -1.22 0.01 -0.12 -0.04 7.38 6.02 1nopA1 PHE 416 HZ -0.36 0.04 -0.12 -0.04 7.32 6.84 1nopA1 LYS 417 H -0.35 0.52 0.00 -0.55 8.42 8.04 1nopA1 LYS 417 HA -0.48 0.04 0.48 -0.75 4.32 3.61 1nopA1 LYS 417 HB2 -0.15 -0.00 0.11 -0.04 1.87 1.79 1nopA1 LYS 417 HB3 -0.17 0.11 0.10 -0.04 1.79 1.79 1nopA1 LYS 417 HG2 -0.11 0.05 -0.14 -0.04 1.46 1.22 1nopA1 LYS 417 HG3 -0.12 -0.01 -0.02 -0.04 1.46 1.26 1nopA1 LYS 417 HD2 -0.00 0.06 -0.11 -0.04 1.69 1.60 1nopA1 LYS 417 HD3 -0.05 -0.14 -0.04 -0.04 1.68 1.42 1nopA1 LYS 417 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.85 1nopA1 LYS 417 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.94 1nopA1 GLU 418 H -0.29 0.29 -0.45 -0.55 8.60 7.60 1nopA1 GLU 418 HA -0.17 0.04 0.35 -0.75 4.29 3.76 1nopA1 GLU 418 HB2 -0.23 0.06 0.11 -0.04 2.09 1.99 1nopA1 GLU 418 HB3 -0.19 -0.07 -0.12 -0.04 1.99 1.57 1nopA1 GLU 418 HG2 -0.13 0.33 0.11 -0.04 2.34 2.61 1nopA1 GLU 418 HG3 -0.11 -0.15 -0.03 -0.04 2.34 2.01 1nopA1 SER 419 H -0.39 0.45 -0.19 -0.55 8.46 7.79 1nopA1 SER 419 HA -0.29 -0.02 0.45 -0.75 4.49 3.87 1nopA1 SER 419 HB2 -0.48 0.14 0.14 -0.04 3.95 3.71 1nopA1 SER 419 HB3 -0.26 0.03 -0.01 -0.04 3.93 3.64 1nopA1 MET 420 H -0.51 0.36 -0.24 -0.55 8.47 7.54 1nopA1 MET 420 HA -0.19 -0.01 0.18 -0.75 4.52 3.75 1nopA1 MET 420 HB2 -0.35 0.07 0.05 -0.04 2.15 1.88 1nopA1 MET 420 HB3 -0.04 -0.02 -0.03 -0.04 2.03 1.89 1nopA1 MET 420 HG2 -0.93 -0.04 -0.02 -0.04 2.63 1.60 1nopA1 MET 420 HG3 -1.26 -0.07 -0.11 -0.04 2.56 1.09 1nopA1 MET 420 HE3 -0.90 -0.02 -0.11 -0.04 2.10 1.03 1nopA1 LEU 421 H -0.16 0.35 -0.43 -0.55 8.37 7.59 1nopA1 LEU 421 HA 0.04 0.16 0.59 -0.75 4.35 4.39 1nopA1 LEU 421 HB2 -0.03 -0.05 -0.39 -0.04 1.64 1.13 1nopA1 LEU 421 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.42 1nopA1 LEU 421 HG -0.13 0.19 0.09 -0.04 1.64 1.75 1nopA1 LEU 421 HD13 -0.08 -0.04 0.06 -0.04 0.93 0.84 1nopA1 LEU 421 HD23 -0.07 -0.04 -0.08 -0.04 0.89 0.65 1nopA1 THR 422 H -0.12 0.31 -0.32 -0.55 8.28 7.61 1nopA1 THR 422 HA -0.10 -0.05 0.44 -0.75 4.39 3.92 1nopA1 THR 422 HB -0.18 0.03 0.03 -0.04 4.32 4.16 1nopA1 THR 422 HG23 -0.14 -0.03 -0.16 -0.04 1.22 0.85 1nopA1 LEU 423 H -0.09 0.20 0.10 -0.55 8.37 8.03 1nopA1 LEU 423 HA -0.09 0.15 0.27 -0.75 4.35 3.92 1nopA1 LEU 423 HB2 -0.12 -0.10 -0.02 -0.04 1.64 1.36 1nopA1 LEU 423 HB3 -0.12 0.03 -0.37 -0.04 1.64 1.14 1nopA1 LEU 423 HG 0.02 0.20 -0.43 -0.04 1.64 1.39 1nopA1 LEU 423 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.61 1nopA1 LEU 423 HD23 0.08 -0.01 0.05 -0.04 0.89 0.97 1nopA1 GLY 424 H -0.11 0.40 -0.10 -0.55 8.43 8.07 1nopA1 GLY 424 HA2 -0.10 0.39 0.26 -0.51 4.01 4.05 1nopA1 GLY 424 HA3 -0.09 -0.16 0.17 -0.51 4.01 3.42 1nopA1 VAL 435 HA 0.05 0.04 0.13 -0.75 4.13 3.59 1nopA1 VAL 435 HB 0.01 -0.12 0.03 -0.04 2.12 1.99 1nopA1 VAL 435 HG13 0.04 0.04 -0.24 -0.04 0.97 0.77 1nopA1 VAL 435 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 1nopA1 PRO 436 HA 0.05 -0.01 0.50 -0.51 4.44 4.48 1nopA1 PRO 436 HB2 0.21 0.00 0.00 -0.04 2.28 2.46 1nopA1 PRO 436 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 1nopA1 PRO 436 HG2 0.11 0.08 0.02 -0.04 2.03 2.20 1nopA1 PRO 436 HG3 0.06 -0.02 0.03 -0.04 2.03 2.07 1nopA1 PRO 436 HD2 0.08 0.13 -0.13 -0.04 3.68 3.72 1nopA1 PRO 436 HD3 0.06 0.14 0.05 -0.04 3.65 3.86 1nopA1 LEU 437 H 0.12 0.12 0.21 -0.55 8.37 8.28 1nopA1 LEU 437 HA 0.15 0.27 0.95 -0.75 4.35 4.96 1nopA1 LEU 437 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 1nopA1 LEU 437 HB3 0.18 -0.09 0.16 -0.04 1.64 1.86 1nopA1 LEU 437 HG 0.14 0.02 -0.35 -0.04 1.64 1.41 1nopA1 LEU 437 HD13 0.10 0.03 -0.10 -0.04 0.93 0.92 1nopA1 LEU 437 HD23 -0.20 -0.04 -0.10 -0.04 0.89 0.51 1nopA1 TYR 438 H 0.31 0.79 0.34 -0.55 8.29 9.18 1nopA1 TYR 438 HA 0.05 0.18 0.94 -0.75 4.56 4.97 1nopA1 TYR 438 HB2 -0.03 0.00 0.21 -0.04 3.06 3.20 1nopA1 TYR 438 HB3 -0.34 -0.03 -0.04 -0.04 2.98 2.53 1nopA1 TYR 438 HD2 -0.47 0.06 -0.13 -0.04 7.15 6.56 1nopA1 TYR 438 HE2 0.08 0.04 -0.05 -0.04 6.85 6.88 1nopA1 LEU 439 H 0.38 0.58 0.24 -0.55 8.37 9.02 1nopA1 LEU 439 HA 0.19 0.40 1.12 -0.75 4.35 5.30 1nopA1 LEU 439 HB2 0.47 0.04 -0.04 -0.04 1.64 2.07 1nopA1 LEU 439 HB3 0.45 -0.05 -0.06 -0.04 1.64 1.94 1nopA1 LEU 439 HG 0.30 0.02 -0.28 -0.04 1.64 1.63 1nopA1 LEU 439 HD13 0.32 -0.04 -0.11 -0.04 0.93 1.06 1nopA1 LEU 439 HD23 0.36 0.03 -0.12 -0.04 0.89 1.11 1nopA1 ILE 440 H -0.24 0.62 0.40 -0.55 8.25 8.48 1nopA1 ILE 440 HA -0.10 0.24 0.96 -0.75 4.18 4.53 1nopA1 ILE 440 HB -0.32 -0.06 0.14 -0.04 1.89 1.61 1nopA1 ILE 440 HG12 -0.08 0.05 -0.17 -0.04 1.49 1.24 1nopA1 ILE 440 HG13 -0.10 -0.05 -0.36 -0.04 1.21 0.66 1nopA1 ILE 440 HG23 -0.08 0.02 -0.27 -0.04 0.93 0.56 1nopA1 ILE 440 HD13 -0.37 -0.01 -0.12 -0.04 0.88 0.34 1nopA1 TYR 441 H -0.16 0.65 0.25 -0.55 8.29 8.48 1nopA1 TYR 441 HA -0.46 0.26 0.78 -0.75 4.56 4.38 1nopA1 TYR 441 HB2 -1.00 0.02 -0.25 -0.04 3.06 1.78 1nopA1 TYR 441 HB3 -1.10 -0.07 -0.06 -0.04 2.98 1.71 1nopA1 TYR 441 HD2 -0.01 0.01 -0.13 -0.04 7.15 6.99 1nopA1 TYR 441 HE2 0.23 -0.02 -0.10 -0.04 6.85 6.91 1nopA1 PRO 442 HA -0.05 -0.14 0.49 -0.51 4.44 4.23 1nopA1 PRO 442 HB2 -0.37 0.00 0.04 -0.04 2.28 1.91 1nopA1 PRO 442 HB3 -0.26 -0.01 0.11 -0.04 2.02 1.82 1nopA1 PRO 442 HG2 -0.55 0.11 0.12 -0.04 2.03 1.67 1nopA1 PRO 442 HG3 -0.51 0.05 0.13 -0.04 2.03 1.67 1nopA1 PRO 442 HD2 -1.46 0.11 0.24 -0.04 3.68 2.53 1nopA1 PRO 442 HD3 -0.59 0.28 0.28 -0.04 3.65 3.58 1nopA1 SER 443 H -0.00 0.01 0.27 -0.55 8.46 8.19 1nopA1 SER 443 HA 0.03 0.30 0.87 -0.75 4.49 4.94 1nopA1 SER 443 HB2 -0.31 -0.01 0.21 -0.04 3.95 3.79 1nopA1 SER 443 HB3 -0.48 0.13 0.11 -0.04 3.93 3.65 1nopA1 VAL 444 H 0.06 0.57 0.11 -0.55 8.24 8.43 1nopA1 VAL 444 HA 0.27 0.08 0.46 -0.75 4.13 4.19 1nopA1 VAL 444 HB 0.04 -0.08 0.14 -0.04 2.12 2.17 1nopA1 VAL 444 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 1nopA1 VAL 444 HG23 0.10 0.05 -0.02 -0.04 0.95 1.04 1nopA1 GLU 445 H -0.03 0.09 -0.12 -0.55 8.60 8.00 1nopA1 GLU 445 HA -0.03 0.09 0.38 -0.75 4.29 3.97 1nopA1 GLU 445 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.08 1nopA1 GLU 445 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 1nopA1 GLU 445 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 1nopA1 GLU 445 HG3 -0.03 0.05 -0.05 -0.04 2.34 2.27 1nopA1 ASN 446 H -0.06 -0.02 -0.13 -0.55 8.53 7.78 1nopA1 ASN 446 HA -0.04 0.10 0.50 -0.75 4.76 4.57 1nopA1 ASN 446 HB2 -0.08 0.06 0.19 -0.04 2.88 3.01 1nopA1 ASN 446 HB3 -0.02 0.12 0.06 -0.04 2.79 2.91 1nopA1 ASN 446 HD21 0.02 0.02 0.06 -0.04 7.03 7.09 1nopA1 ASN 446 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 1nopA1 VAL 447 H -0.15 0.47 -0.25 -0.55 8.24 7.76 1nopA1 VAL 447 HA -0.35 0.04 0.35 -0.75 4.13 3.42 1nopA1 VAL 447 HB -0.30 0.11 0.15 -0.04 2.12 2.04 1nopA1 VAL 447 HG13 -1.16 -0.02 -0.21 -0.04 0.97 -0.46 1nopA1 VAL 447 HG23 -0.66 0.00 -0.08 -0.04 0.95 0.17 1nopA1 ARG 448 H -0.16 0.70 0.05 -0.55 8.46 8.49 1nopA1 ARG 448 HA -0.71 -0.10 0.36 -0.75 4.34 3.14 1nopA1 ARG 448 HB2 -0.05 -0.02 0.03 -0.04 1.90 1.81 1nopA1 ARG 448 HB3 -0.11 0.05 0.11 -0.04 1.80 1.81 1nopA1 ARG 448 HG2 -0.21 0.01 -0.26 -0.04 1.67 1.18 1nopA1 ARG 448 HG3 -0.47 -0.08 -0.11 -0.04 1.67 0.98 1nopA1 ARG 448 HD2 0.05 0.14 -0.26 -0.04 3.22 3.11 1nopA1 ARG 448 HD3 0.10 -0.09 -0.11 -0.04 3.22 3.07 1nopA1 THR 449 H -0.16 0.45 -0.30 -0.55 8.28 7.72 1nopA1 THR 449 HA -0.17 0.07 0.76 -0.75 4.39 4.30 1nopA1 THR 449 HB -0.09 -0.03 0.16 -0.04 4.32 4.32 1nopA1 THR 449 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.04 1nopA1 SER 450 H -0.21 0.22 -0.41 -0.55 8.46 7.51 1nopA1 SER 450 HA -0.10 0.09 0.65 -0.75 4.49 4.37 1nopA1 SER 450 HB2 -0.15 0.07 0.26 -0.04 3.95 4.09 1nopA1 SER 450 HB3 -0.19 0.22 0.25 -0.04 3.93 4.16 1nopA1 LEU 451 H -0.08 0.80 0.38 -0.55 8.37 8.93 1nopA1 LEU 451 HA -0.06 0.09 0.55 -0.75 4.35 4.17 1nopA1 LEU 451 HB2 -0.05 0.05 0.19 -0.04 1.64 1.79 1nopA1 LEU 451 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.60 1nopA1 LEU 451 HG -0.05 -0.07 -0.03 -0.04 1.64 1.44 1nopA1 LEU 451 HD13 -0.05 0.04 -0.15 -0.04 0.93 0.73 1nopA1 LEU 451 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 1nopA1 GLU 452 H -0.07 0.10 -0.03 -0.55 8.60 8.05 1nopA1 GLU 452 HA 0.16 0.19 0.79 -0.75 4.29 4.68 1nopA1 GLU 452 HB2 -0.09 0.02 0.02 -0.04 2.09 2.00 1nopA1 GLU 452 HB3 0.00 -0.07 -0.07 -0.04 1.99 1.81 1nopA1 GLU 452 HG2 0.05 -0.01 -0.05 -0.04 2.34 2.29 1nopA1 GLU 452 HG3 -0.03 0.04 -0.00 -0.04 2.34 2.30 1nopA1 GLY 453 H -0.13 0.10 -0.32 -0.55 8.43 7.53 1nopA1 GLY 453 HA2 -0.28 0.24 0.37 -0.51 4.01 3.83 1nopA1 GLY 453 HA3 -0.10 -0.06 0.68 -0.51 4.01 4.02 1nopA1 TYR 454 H -0.19 0.09 0.15 -0.55 8.29 7.78 1nopA1 TYR 454 HA -0.59 0.04 0.18 -0.75 4.56 3.43 1nopA1 TYR 454 HB2 0.23 0.06 0.02 -0.04 3.06 3.33 1nopA1 TYR 454 HB3 -0.16 -0.01 -0.04 -0.04 2.98 2.73 1nopA1 TYR 454 HD2 0.01 0.01 -0.16 -0.04 7.15 6.96 1nopA1 TYR 454 HE2 0.06 0.08 0.09 -0.04 6.85 7.03 1nopA1 PRO 455 HA 0.07 0.02 0.47 -0.51 4.44 4.49 1nopA1 PRO 455 HB2 0.08 0.09 -0.10 -0.04 2.28 2.30 1nopA1 PRO 455 HB3 0.21 -0.01 0.07 -0.04 2.02 2.25 1nopA1 PRO 455 HG2 0.17 0.10 0.03 -0.04 2.03 2.29 1nopA1 PRO 455 HG3 0.39 0.00 0.02 -0.04 2.03 2.40 1nopA1 PRO 455 HD2 0.08 0.43 -0.32 -0.04 3.68 3.82 1nopA1 PRO 455 HD3 0.27 -0.03 0.06 -0.04 3.65 3.91 1nopA1 ALA 456 H -0.25 0.59 -0.46 -0.55 8.40 7.74 1nopA1 ALA 456 HA -0.18 0.05 0.55 -0.75 4.34 4.01 1nopA1 ALA 456 HB3 -0.36 -0.00 0.07 -0.04 1.41 1.08 1nopA1 GLY 457 H -0.83 0.67 -0.17 -0.55 8.43 7.55 1nopA1 GLY 457 HA2 -0.84 0.08 0.37 -0.51 4.01 3.11 1nopA1 GLY 457 HA3 -1.18 0.08 0.29 -0.51 4.01 2.69 1nopA1 GLY 458 H 0.01 0.28 -0.42 -0.55 8.43 7.75 1nopA1 GLY 458 HA2 0.77 0.03 0.52 -0.51 4.01 4.82 1nopA1 GLY 458 HA3 0.39 0.02 0.26 -0.51 4.01 4.16 1nopA1 SER 459 H 0.03 0.46 -0.52 -0.55 8.46 7.89 1nopA1 SER 459 HA 0.12 0.11 0.83 -0.75 4.49 4.80 1nopA1 SER 459 HB2 -0.04 0.17 0.05 -0.04 3.95 4.09 1nopA1 SER 459 HB3 0.10 0.00 0.16 -0.04 3.93 4.15 1nopA1 LEU 460 H 0.15 0.32 -0.39 -0.55 8.37 7.91 1nopA1 LEU 460 HA 0.05 0.44 0.92 -0.75 4.35 5.00 1nopA1 LEU 460 HB2 -0.02 -0.11 0.19 -0.04 1.64 1.65 1nopA1 LEU 460 HB3 0.25 -0.01 0.14 -0.04 1.64 1.98 1nopA1 LEU 460 HG -0.20 0.03 -0.31 -0.04 1.64 1.11 1nopA1 LEU 460 HD13 -0.57 -0.05 -0.11 -0.04 0.93 0.15 1nopA1 LEU 460 HD23 -0.28 0.04 0.13 -0.04 0.89 0.73 1nopA1 PRO 461 HA -1.87 0.08 0.30 -0.51 4.44 2.44 1nopA1 PRO 461 HB2 -0.85 -0.09 0.17 -0.04 2.28 1.47 1nopA1 PRO 461 HB3 -2.04 0.05 0.00 -0.04 2.02 -0.01 1nopA1 PRO 461 HG2 -0.25 -0.08 0.06 -0.04 2.03 1.71 1nopA1 PRO 461 HG3 -0.28 0.06 -0.04 -0.04 2.03 1.72 1nopA1 PRO 461 HD2 -0.08 0.20 0.12 -0.04 3.68 3.88 1nopA1 PRO 461 HD3 -0.09 0.30 -0.34 -0.04 3.65 3.48 1nopA1 TYR 462 H 0.12 0.57 0.24 -0.55 8.29 8.67 1nopA1 TYR 462 HA -0.05 0.11 0.88 -0.75 4.56 4.74 1nopA1 TYR 462 HB2 0.09 0.06 0.01 -0.04 3.06 3.18 1nopA1 TYR 462 HB3 0.13 0.17 0.28 -0.04 2.98 3.52 1nopA1 TYR 462 HD2 -0.00 0.06 0.03 -0.04 7.15 7.20 1nopA1 TYR 462 HE2 -0.06 -0.01 -0.13 -0.04 6.85 6.61 1nopA1 SER 463 H 0.21 0.19 0.10 -0.55 8.46 8.42 1nopA1 SER 463 HA 0.40 0.10 0.60 -0.75 4.49 4.83 1nopA1 SER 463 HB2 0.28 0.04 0.09 -0.04 3.95 4.32 1nopA1 SER 463 HB3 0.36 0.15 0.04 -0.04 3.93 4.43 1nopA1 ILE 464 H 0.05 0.21 0.12 -0.55 8.25 8.08 1nopA1 ILE 464 HA -0.13 0.13 0.42 -0.75 4.18 3.86 1nopA1 ILE 464 HB -0.06 0.05 0.04 -0.04 1.89 1.88 1nopA1 ILE 464 HG12 -0.05 0.07 -0.01 -0.04 1.49 1.46 1nopA1 ILE 464 HG13 -0.04 -0.03 -0.09 -0.04 1.21 1.01 1nopA1 ILE 464 HG23 -0.02 0.02 0.00 -0.04 0.93 0.89 1nopA1 ILE 464 HD13 -0.07 0.01 0.02 -0.04 0.88 0.80 1nopA1 GLN 465 H 0.03 0.07 -0.17 -0.55 8.47 7.85 1nopA1 GLN 465 HA 0.00 0.11 0.30 -0.75 4.36 4.02 1nopA1 GLN 465 HB2 0.07 -0.06 0.02 -0.04 2.15 2.13 1nopA1 GLN 465 HB3 0.04 0.06 -0.06 -0.04 2.02 2.02 1nopA1 GLN 465 HG2 0.05 0.05 0.01 -0.04 2.40 2.46 1nopA1 GLN 465 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1nopA1 GLN 465 HE21 0.02 0.05 0.03 -0.04 6.97 7.03 1nopA1 GLN 465 HE22 0.02 0.04 0.01 -0.04 7.69 7.73 1nopA1 THR 466 H 0.03 0.08 -0.32 -0.55 8.28 7.52 1nopA1 THR 466 HA 0.03 0.09 0.54 -0.75 4.39 4.30 1nopA1 THR 466 HB 0.13 0.03 0.11 -0.04 4.32 4.55 1nopA1 THR 466 HG23 0.14 0.02 -0.20 -0.04 1.22 1.14 1nopA1 ALA 467 H -0.19 0.49 -0.05 -0.55 8.40 8.10 1nopA1 ALA 467 HA -0.00 0.06 0.30 -0.75 4.34 3.94 1nopA1 ALA 467 HB3 -0.52 0.01 0.01 -0.04 1.41 0.88 1nopA1 GLU 468 H -0.05 0.63 -0.17 -0.55 8.60 8.45 1nopA1 GLU 468 HA -0.02 0.03 0.29 -0.75 4.29 3.84 1nopA1 GLU 468 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1nopA1 GLU 468 HB3 -0.03 0.05 0.10 -0.04 1.99 2.07 1nopA1 GLU 468 HG2 -0.01 0.14 -0.03 -0.04 2.34 2.41 1nopA1 GLU 468 HG3 -0.00 -0.04 -0.20 -0.04 2.34 2.07 1nopA1 LYS 469 H -0.01 0.28 -0.54 -0.55 8.42 7.60 1nopA1 LYS 469 HA 0.03 0.05 0.54 -0.75 4.32 4.19 1nopA1 LYS 469 HB2 0.02 0.26 0.11 -0.04 1.87 2.22 1nopA1 LYS 469 HB3 0.05 -0.13 0.01 -0.04 1.79 1.69 1nopA1 LYS 469 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1nopA1 LYS 469 HG3 0.01 0.29 0.13 -0.04 1.46 1.85 1nopA1 LYS 469 HD2 0.02 -0.06 0.02 -0.04 1.69 1.62 1nopA1 LYS 469 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1nopA1 LYS 469 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1nopA1 LYS 469 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 1nopA1 GLN 470 H -0.09 0.55 -0.33 -0.55 8.47 8.05 1nopA1 GLN 470 HA 0.06 0.19 0.88 -0.75 4.36 4.73 1nopA1 GLN 470 HB2 -0.76 -0.12 0.18 -0.04 2.15 1.40 1nopA1 GLN 470 HB3 0.03 0.03 -0.11 -0.04 2.02 1.92 1nopA1 GLN 470 HG2 -0.04 0.34 0.04 -0.04 2.40 2.70 1nopA1 GLN 470 HG3 -0.18 0.02 0.02 -0.04 2.39 2.20 1nopA1 GLN 470 HE21 -0.03 0.28 -0.03 -0.04 6.97 7.15 1nopA1 GLN 470 HE22 0.23 -0.01 -0.10 -0.04 7.69 7.77 1nopA1 ASN 471 H -0.11 0.26 -0.05 -0.55 8.53 8.08 1nopA1 ASN 471 HA -0.67 0.09 0.34 -0.75 4.76 3.76 1nopA1 ASN 471 HB2 -0.04 0.05 0.12 -0.04 2.88 2.96 1nopA1 ASN 471 HB3 -0.05 0.02 -0.05 -0.04 2.79 2.67 1nopA1 ASN 471 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 1nopA1 ASN 471 HD22 -0.01 0.08 0.06 -0.04 7.74 7.82 1nopA1 TRP 472 H 0.05 0.10 -0.34 -0.55 7.97 7.23 1nopA1 TRP 472 HA -0.06 0.08 0.41 -0.75 4.62 4.31 1nopA1 TRP 472 HB2 0.02 -0.01 0.03 -0.04 3.23 3.23 1nopA1 TRP 472 HB3 -0.02 0.04 0.10 -0.04 3.23 3.31 1nopA1 TRP 472 HD1 -0.04 0.06 -0.00 -0.04 7.22 7.20 1nopA1 TRP 472 HE1 -0.01 0.38 -0.04 -0.04 10.20 10.49 1nopA1 TRP 472 HE3 0.22 0.07 -0.32 -0.04 7.59 7.51 1nopA1 TRP 472 HZ2 0.03 0.08 -0.33 -0.04 7.44 7.18 1nopA1 TRP 472 HZ3 -0.02 0.07 -0.07 -0.04 7.13 7.07 1nopA1 TRP 472 HH2 0.05 -0.04 -0.12 -0.04 7.19 7.03 1nopA1 LEU 473 H -1.51 0.50 -0.21 -0.55 8.37 6.60 1nopA1 LEU 473 HA -0.36 -0.00 0.27 -0.75 4.35 3.50 1nopA1 LEU 473 HB2 -1.68 -0.08 0.08 -0.04 1.64 -0.08 1nopA1 LEU 473 HB3 -0.92 0.14 0.11 -0.04 1.64 0.92 1nopA1 LEU 473 HG -0.57 0.03 -0.26 -0.04 1.64 0.81 1nopA1 LEU 473 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 1nopA1 LEU 473 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.55 1nopA1 HIS 474 H -0.70 0.28 -0.26 -0.55 8.41 7.19 1nopA1 HIS 474 HA -1.12 0.03 0.20 -0.75 4.63 2.97 1nopA1 HIS 474 HB2 -0.14 0.12 0.07 -0.04 3.26 3.28 1nopA1 HIS 474 HB3 -0.10 -0.01 0.10 -0.04 3.20 3.15 1nopA1 HIS 474 HD2 -0.89 -0.03 -0.13 -0.04 6.97 5.87 1nopA1 HIS 474 HE1 -0.11 -0.06 -0.09 -0.04 7.75 7.46 1nopA1 SER 475 H -0.08 0.33 -0.34 -0.55 8.46 7.83 1nopA1 SER 475 HA -0.06 0.14 0.79 -0.75 4.49 4.61 1nopA1 SER 475 HB2 -0.11 -0.01 0.17 -0.04 3.95 3.96 1nopA1 SER 475 HB3 -0.04 -0.05 0.10 -0.04 3.93 3.91 1nopA1 TYR 476 H 0.13 0.61 -0.03 -0.55 8.29 8.45 1nopA1 TYR 476 HA 0.10 0.17 0.88 -0.75 4.56 4.96 1nopA1 TYR 476 HB2 0.20 0.10 0.11 -0.04 3.06 3.44 1nopA1 TYR 476 HB3 0.25 -0.05 0.14 -0.04 2.98 3.28 1nopA1 TYR 476 HD2 0.12 0.20 0.12 -0.04 7.15 7.55 1nopA1 TYR 476 HE2 0.27 -0.06 -0.01 -0.04 6.85 7.01 1nopA1 PHE 477 H 0.01 0.30 -0.44 -0.55 8.34 7.67 1nopA1 PHE 477 HA -0.01 0.23 0.41 -0.75 4.62 4.49 1nopA1 PHE 477 HB2 -0.55 0.26 0.17 -0.04 3.15 3.00 1nopA1 PHE 477 HB3 -1.23 -0.03 -0.07 -0.04 3.06 1.69 1nopA1 PHE 477 HD2 0.15 -0.02 -0.29 -0.04 7.28 7.08 1nopA1 PHE 477 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.12 1nopA1 PHE 477 HZ -0.20 -0.05 -0.15 -0.04 7.32 6.87 1nopA1 HIS 478 H 0.01 0.54 0.50 -0.55 8.41 8.92 1nopA1 HIS 478 HA 0.07 0.07 0.90 -0.75 4.63 4.92 1nopA1 HIS 478 HB2 0.03 0.03 -0.10 -0.04 3.26 3.18 1nopA1 HIS 478 HB3 0.06 -0.03 -0.15 -0.04 3.20 3.03 1nopA1 HIS 478 HD2 0.16 -0.07 -0.84 -0.04 6.97 6.18 1nopA1 HIS 478 HE1 -0.07 0.07 -0.03 -0.04 7.75 7.67 1nopA1 LYS 479 H 0.23 0.58 0.17 -0.55 8.42 8.85 1nopA1 LYS 479 HA 0.29 -0.01 0.36 -0.75 4.32 4.21 1nopA1 LYS 479 HB2 0.07 -0.01 -0.09 -0.04 1.87 1.81 1nopA1 LYS 479 HB3 0.08 -0.03 0.02 -0.04 1.79 1.81 1nopA1 LYS 479 HG2 0.14 -0.13 0.00 -0.04 1.46 1.44 1nopA1 LYS 479 HG3 0.20 0.27 -0.14 -0.04 1.46 1.75 1nopA1 LYS 479 HD2 0.04 0.02 -0.05 -0.04 1.69 1.65 1nopA1 LYS 479 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 1nopA1 LYS 479 HE2 0.03 -0.22 0.07 -0.04 2.99 2.83 1nopA1 LYS 479 HE3 0.07 0.33 -0.01 -0.04 2.99 3.34 1nopA1 TRP 480 H 0.20 0.01 0.13 -0.55 7.97 7.76 1nopA1 TRP 480 HA -0.15 0.16 0.71 -0.75 4.62 4.57 1nopA1 TRP 480 HB2 -0.20 0.04 0.05 -0.04 3.23 3.08 1nopA1 TRP 480 HB3 -0.14 -0.09 0.18 -0.04 3.23 3.14 1nopA1 TRP 480 HD1 -0.13 0.13 -0.09 -0.04 7.22 7.10 1nopA1 TRP 480 HE1 -0.11 0.48 -0.08 -0.04 10.20 10.44 1nopA1 TRP 480 HE3 -0.31 0.00 -0.06 -0.04 7.59 7.18 1nopA1 TRP 480 HZ2 -0.06 0.05 -0.11 -0.04 7.44 7.28 1nopA1 TRP 480 HZ3 -0.29 0.01 -0.12 -0.04 7.13 6.68 1nopA1 TRP 480 HH2 0.10 -0.01 -0.17 -0.04 7.19 7.07 1nopA1 SER 481 H -0.52 0.37 0.16 -0.55 8.46 7.92 1nopA1 SER 481 HA -0.39 0.10 0.64 -0.75 4.49 4.09 1nopA1 SER 481 HB2 -0.15 0.06 -0.13 -0.04 3.95 3.68 1nopA1 SER 481 HB3 -0.23 0.07 0.06 -0.04 3.93 3.79 1nopA1 ALA 482 H -0.41 0.11 -0.01 -0.55 8.40 7.55 1nopA1 ALA 482 HA -0.36 0.11 0.74 -0.75 4.34 4.07 1nopA1 ALA 482 HB3 -0.55 0.11 -0.13 -0.04 1.41 0.79 1nopA1 GLU 483 H -0.20 0.22 0.04 -0.55 8.60 8.11 1nopA1 GLU 483 HA -0.17 0.02 0.56 -0.75 4.29 3.95 1nopA1 GLU 483 HB2 -0.10 0.06 0.07 -0.04 2.09 2.08 1nopA1 GLU 483 HB3 -0.07 0.08 0.02 -0.04 1.99 1.98 1nopA1 GLU 483 HG2 -0.13 -0.08 0.07 -0.04 2.34 2.17 1nopA1 GLU 483 HG3 -0.08 0.09 0.03 -0.04 2.34 2.34 1nopA1 THR 484 H -0.12 0.09 -0.16 -0.55 8.28 7.53 1nopA1 THR 484 HA -0.01 0.08 0.40 -0.75 4.39 4.10 1nopA1 THR 484 HB -0.06 0.04 0.04 -0.04 4.32 4.31 1nopA1 THR 484 HG23 -0.10 0.05 -0.38 -0.04 1.22 0.75 1nopA1 SER 485 H -0.17 0.10 -0.52 -0.55 8.46 7.32 1nopA1 SER 485 HA 0.01 0.17 0.82 -0.75 4.49 4.73 1nopA1 SER 485 HB2 -0.43 0.02 0.12 -0.04 3.95 3.62 1nopA1 SER 485 HB3 -0.49 0.00 -0.05 -0.04 3.93 3.36 1nopA1 GLY 486 H -0.30 0.20 -0.15 -0.55 8.43 7.64 1nopA1 GLY 486 HA2 -0.57 -0.08 0.36 -0.51 4.01 3.22 1nopA1 GLY 486 HA3 -1.53 0.04 0.36 -0.51 4.01 2.37 1nopA1 ARG 487 H -0.20 0.51 0.00 -0.55 8.46 8.21 1nopA1 ARG 487 HA -0.05 0.17 0.78 -0.75 4.34 4.48 1nopA1 ARG 487 HB2 -0.05 0.05 -0.14 -0.04 1.90 1.72 1nopA1 ARG 487 HB3 0.19 0.03 0.08 -0.04 1.80 2.06 1nopA1 ARG 487 HG2 -0.01 -0.05 -0.10 -0.04 1.67 1.47 1nopA1 ARG 487 HG3 -0.09 0.15 -0.36 -0.04 1.67 1.34 1nopA1 ARG 487 HD2 -0.15 0.06 -0.06 -0.04 3.22 3.03 1nopA1 ARG 487 HD3 -0.00 -0.09 -0.03 -0.04 3.22 3.05 1nopA1 SER 488 H -0.11 0.13 -0.14 -0.55 8.46 7.79 1nopA1 SER 488 HA -0.13 0.03 0.30 -0.75 4.49 3.94 1nopA1 SER 488 HB2 -0.07 0.07 -0.05 -0.04 3.95 3.86 1nopA1 SER 488 HB3 -0.07 0.13 0.03 -0.04 3.93 3.97 1nopA1 ASN 489 H 0.01 0.04 -0.45 -0.55 8.53 7.59 1nopA1 ASN 489 HA 0.00 0.24 0.75 -0.75 4.76 5.00 1nopA1 ASN 489 HB2 -0.04 0.04 -0.03 -0.04 2.88 2.82 1nopA1 ASN 489 HB3 -0.05 -0.05 0.15 -0.04 2.79 2.79 1nopA1 ASN 489 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.87 1nopA1 ASN 489 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.65 1nopA1 ALA 490 H 0.09 0.23 -0.42 -0.55 8.40 7.76 1nopA1 ALA 490 HA -0.08 0.21 0.91 -0.75 4.34 4.63 1nopA1 ALA 490 HB3 -0.01 -0.01 -0.19 -0.04 1.41 1.16 1nopA1 MET 491 H -0.20 0.11 0.07 -0.55 8.47 7.90 1nopA1 MET 491 HA -0.64 0.09 0.29 -0.75 4.52 3.50 1nopA1 MET 491 HB2 -0.30 -0.05 0.10 -0.04 2.15 1.87 1nopA1 MET 491 HB3 -0.42 0.13 -0.02 -0.04 2.03 1.68 1nopA1 MET 491 HG2 -0.27 -0.04 0.05 -0.04 2.63 2.34 1nopA1 MET 491 HG3 -0.39 -0.06 -0.01 -0.04 2.56 2.06 1nopA1 MET 491 HE3 -0.10 0.02 -0.19 -0.04 2.10 1.79 1nopA1 PRO 492 HA -0.63 0.11 0.69 -0.51 4.44 4.11 1nopA1 PRO 492 HB2 -0.66 0.15 -0.03 -0.04 2.28 1.70 1nopA1 PRO 492 HB3 -2.04 -0.00 0.08 -0.04 2.02 0.01 1nopA1 PRO 492 HG2 -0.71 0.06 0.17 -0.04 2.03 1.51 1nopA1 PRO 492 HG3 -1.08 -0.02 0.07 -0.04 2.03 0.96 1nopA1 PRO 492 HD2 -0.88 0.00 0.21 -0.04 3.68 2.97 1nopA1 PRO 492 HD3 -2.57 0.16 0.15 -0.04 3.65 1.34 1nopA1 HIS 493 H -0.15 0.60 0.37 -0.55 8.41 8.68 1nopA1 HIS 493 HA -0.15 0.16 0.57 -0.75 4.63 4.46 1nopA1 HIS 493 HB2 -0.17 -0.01 0.06 -0.04 3.26 3.10 1nopA1 HIS 493 HB3 -0.17 -0.02 0.06 -0.04 3.20 3.04 1nopA1 HIS 493 HD2 -0.05 0.18 0.16 -0.04 6.97 7.20 1nopA1 HIS 493 HE1 -0.04 -0.01 0.17 -0.04 7.75 7.83 1nopA1 ILE 494 H -0.11 0.17 0.23 -0.55 8.25 7.99 1nopA1 ILE 494 HA 0.07 0.03 0.69 -0.75 4.18 4.21 1nopA1 ILE 494 HB 0.09 -0.07 -0.08 -0.04 1.89 1.78 1nopA1 ILE 494 HG12 0.28 0.11 -0.07 -0.04 1.49 1.76 1nopA1 ILE 494 HG13 0.26 -0.14 0.09 -0.04 1.21 1.38 1nopA1 ILE 494 HG23 0.14 0.00 -0.21 -0.04 0.93 0.82 1nopA1 ILE 494 HD13 0.50 0.02 -0.20 -0.04 0.88 1.16 1nopA1 LYS 495 H 0.15 0.25 0.21 -0.55 8.42 8.48 1nopA1 LYS 495 HA 0.05 0.30 0.80 -0.75 4.32 4.71 1nopA1 LYS 495 HB2 0.23 0.15 0.02 -0.04 1.87 2.23 1nopA1 LYS 495 HB3 0.31 0.10 0.03 -0.04 1.79 2.19 1nopA1 LYS 495 HG2 0.14 -0.12 -0.41 -0.04 1.46 1.03 1nopA1 LYS 495 HG3 0.04 -0.02 -0.23 -0.04 1.46 1.21 1nopA1 LYS 495 HD2 -0.01 -0.06 -0.12 -0.04 1.69 1.46 1nopA1 LYS 495 HD3 0.08 0.06 0.10 -0.04 1.68 1.88 1nopA1 LYS 495 HE2 -0.11 0.03 0.15 -0.04 2.99 3.03 1nopA1 LYS 495 HE3 0.13 0.04 0.02 -0.04 2.99 3.13 1nopA1 THR 496 H -0.13 0.59 0.33 -0.55 8.28 8.52 1nopA1 THR 496 HA 0.09 0.36 0.96 -0.75 4.39 5.05 1nopA1 THR 496 HB -0.35 0.05 0.09 -0.04 4.32 4.06 1nopA1 THR 496 HG23 0.39 -0.04 -0.23 -0.04 1.22 1.30 1nopA1 TYR 497 H 0.02 0.53 0.39 -0.55 8.29 8.68 1nopA1 TYR 497 HA 0.08 0.31 0.93 -0.75 4.56 5.14 1nopA1 TYR 497 HB2 0.35 -0.06 0.02 -0.04 3.06 3.34 1nopA1 TYR 497 HB3 0.23 0.07 0.11 -0.04 2.98 3.35 1nopA1 TYR 497 HD2 0.29 0.02 -0.17 -0.04 7.15 7.25 1nopA1 TYR 497 HE2 0.43 -0.02 -0.18 -0.04 6.85 7.04 1nopA1 MET 498 H -0.13 0.71 0.41 -0.55 8.47 8.92 1nopA1 MET 498 HA -1.07 0.10 0.52 -0.75 4.52 3.32 1nopA1 MET 498 HB2 -0.21 0.18 0.27 -0.04 2.15 2.35 1nopA1 MET 498 HB3 -0.37 -0.04 -0.26 -0.04 2.03 1.32 1nopA1 MET 498 HG2 -0.05 -0.04 -0.14 -0.04 2.63 2.36 1nopA1 MET 498 HG3 -0.15 0.05 -0.36 -0.04 2.56 2.05 1nopA1 MET 498 HE3 0.13 -0.01 -0.16 -0.04 2.10 2.02 1nopA1 ARG 499 H -0.81 0.23 0.18 -0.55 8.46 7.51 1nopA1 ARG 499 HA -0.32 0.44 1.00 -0.75 4.34 4.71 1nopA1 ARG 499 HB2 -1.33 0.03 -0.04 -0.04 1.90 0.51 1nopA1 ARG 499 HB3 -0.71 -0.30 0.30 -0.04 1.80 1.05 1nopA1 ARG 499 HG2 -0.01 -0.09 0.00 -0.04 1.67 1.53 1nopA1 ARG 499 HG3 0.10 0.15 -0.07 -0.04 1.67 1.80 1nopA1 ARG 499 HD2 -0.08 -0.05 0.00 -0.04 3.22 3.05 1nopA1 ARG 499 HD3 0.16 0.10 -0.02 -0.04 3.22 3.42 1nopA1 PRO 500 HA -0.20 0.13 0.87 -0.51 4.44 4.73 1nopA1 PRO 500 HB2 -0.76 0.14 0.05 -0.04 2.28 1.68 1nopA1 PRO 500 HB3 -0.16 -0.01 0.14 -0.04 2.02 1.95 1nopA1 PRO 500 HG2 -0.03 0.02 -0.04 -0.04 2.03 1.93 1nopA1 PRO 500 HG3 -0.03 -0.03 -0.06 -0.04 2.03 1.87 1nopA1 PRO 500 HD2 -0.18 0.29 -0.00 -0.04 3.68 3.75 1nopA1 PRO 500 HD3 -0.18 0.09 -0.20 -0.04 3.65 3.32 1nopA1 SER 501 H -0.66 0.47 0.26 -0.55 8.46 7.99 1nopA1 SER 501 HA -2.96 0.18 0.65 -0.75 4.49 1.60 1nopA1 SER 501 HB2 -0.93 -0.01 0.14 -0.04 3.95 3.11 1nopA1 SER 501 HB3 -1.44 0.07 0.09 -0.04 3.93 2.60 1nopA1 PRO 502 HA -0.48 0.24 0.46 -0.51 4.44 4.15 1nopA1 PRO 502 HB2 -0.22 -0.08 0.05 -0.04 2.28 1.99 1nopA1 PRO 502 HB3 -0.17 0.08 0.14 -0.04 2.02 2.03 1nopA1 PRO 502 HG2 -0.18 -0.02 0.05 -0.04 2.03 1.84 1nopA1 PRO 502 HG3 -0.31 0.29 -0.03 -0.04 2.03 1.94 1nopA1 PRO 502 HD2 -0.59 -0.00 0.19 -0.04 3.68 3.23 1nopA1 PRO 502 HD3 -1.69 0.14 0.24 -0.04 3.65 2.30 1nopA1 ASP 503 H -0.36 0.01 -0.23 -0.55 8.40 7.27 1nopA1 ASP 503 HA -0.00 0.29 0.94 -0.75 4.63 5.10 1nopA1 ASP 503 HB2 -0.03 0.04 0.15 -0.04 2.71 2.83 1nopA1 ASP 503 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 1nopA1 PHE 504 H -0.56 0.46 -0.34 -0.55 8.34 7.35 1nopA1 PHE 504 HA -0.22 0.12 0.32 -0.75 4.62 4.08 1nopA1 PHE 504 HB2 -0.14 0.14 -0.20 -0.04 3.15 2.91 1nopA1 PHE 504 HB3 -0.15 -0.03 0.11 -0.04 3.06 2.95 1nopA1 PHE 504 HD2 -0.18 -0.03 -0.18 -0.04 7.28 6.85 1nopA1 PHE 504 HE2 -0.32 0.01 -0.02 -0.04 7.38 7.02 1nopA1 PHE 504 HZ -0.81 0.00 -0.01 -0.04 7.32 6.46 1nopA1 SER 505 H -0.13 -0.05 -0.47 -0.55 8.46 7.27 1nopA1 SER 505 HA -0.02 0.17 0.57 -0.75 4.49 4.46 1nopA1 SER 505 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1nopA1 SER 505 HB3 -0.04 0.06 0.02 -0.04 3.93 3.93 1nopA1 LYS 506 H -0.20 -0.02 -0.03 -0.55 8.42 7.62 1nopA1 LYS 506 HA 0.01 0.17 0.66 -0.75 4.32 4.40 1nopA1 LYS 506 HB2 0.07 0.18 0.17 -0.04 1.87 2.25 1nopA1 LYS 506 HB3 0.02 0.01 0.01 -0.04 1.79 1.80 1nopA1 LYS 506 HG2 -0.18 -0.20 -0.04 -0.04 1.46 1.01 1nopA1 LYS 506 HG3 -0.02 0.04 -0.11 -0.04 1.46 1.33 1nopA1 LYS 506 HD2 0.13 0.04 -0.10 -0.04 1.69 1.72 1nopA1 LYS 506 HD3 0.03 0.03 -0.11 -0.04 1.68 1.59 1nopA1 LYS 506 HE2 0.02 0.00 -0.06 -0.04 2.99 2.92 1nopA1 LYS 506 HE3 -0.08 -0.10 -0.05 -0.04 2.99 2.73 1nopA1 ILE 507 H 0.10 0.63 0.30 -0.55 8.25 8.73 1nopA1 ILE 507 HA 0.04 0.23 0.87 -0.75 4.18 4.56 1nopA1 ILE 507 HB -0.05 0.04 0.01 -0.04 1.89 1.85 1nopA1 ILE 507 HG12 0.13 -0.01 -0.15 -0.04 1.49 1.42 1nopA1 ILE 507 HG13 0.23 -0.05 -0.16 -0.04 1.21 1.19 1nopA1 ILE 507 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.57 1nopA1 ILE 507 HD13 -0.08 0.02 -0.22 -0.04 0.88 0.56 1nopA1 ALA 508 H 0.10 0.75 0.36 -0.55 8.40 9.07 1nopA1 ALA 508 HA 0.03 0.10 0.81 -0.75 4.34 4.52 1nopA1 ALA 508 HB3 -0.06 0.01 0.15 -0.04 1.41 1.48 1nopA1 TRP 509 H -0.21 0.12 0.14 -0.55 7.97 7.47 1nopA1 TRP 509 HA 0.13 0.17 0.36 -0.75 4.62 4.53 1nopA1 TRP 509 HB2 0.08 -0.03 0.13 -0.04 3.23 3.38 1nopA1 TRP 509 HB3 0.01 0.15 0.22 -0.04 3.23 3.58 1nopA1 TRP 509 HD1 -0.06 0.04 -0.23 -0.04 7.22 6.93 1nopA1 TRP 509 HE1 -0.07 0.21 -0.07 -0.04 10.20 10.22 1nopA1 TRP 509 HE3 0.02 -0.02 -0.42 -0.04 7.59 7.13 1nopA1 TRP 509 HZ2 -0.11 0.46 -0.00 -0.04 7.44 7.75 1nopA1 TRP 509 HZ3 0.03 -0.02 -0.40 -0.04 7.13 6.69 1nopA1 TRP 509 HH2 -0.08 -0.05 -0.15 -0.04 7.19 6.86 1nopA1 PHE 510 H 0.59 0.52 0.33 -0.55 8.34 9.22 1nopA1 PHE 510 HA 0.08 0.20 0.85 -0.75 4.62 5.00 1nopA1 PHE 510 HB2 -0.62 -0.00 -0.21 -0.04 3.15 2.27 1nopA1 PHE 510 HB3 -0.59 -0.04 0.00 -0.04 3.06 2.39 1nopA1 PHE 510 HD2 -0.15 -0.02 -0.20 -0.04 7.28 6.87 1nopA1 PHE 510 HE2 -0.19 -0.03 -0.15 -0.04 7.38 6.97 1nopA1 PHE 510 HZ 0.07 -0.03 -0.09 -0.04 7.32 7.23 1nopA1 LEU 511 H -0.44 0.48 0.34 -0.55 8.37 8.20 1nopA1 LEU 511 HA 0.25 0.31 1.13 -0.75 4.35 5.28 1nopA1 LEU 511 HB2 0.28 0.00 -0.14 -0.04 1.64 1.74 1nopA1 LEU 511 HB3 0.41 0.01 0.13 -0.04 1.64 2.16 1nopA1 LEU 511 HG 0.34 -0.05 -0.45 -0.04 1.64 1.43 1nopA1 LEU 511 HD13 0.11 0.08 -0.24 -0.04 0.93 0.84 1nopA1 LEU 511 HD23 0.31 -0.02 -0.19 -0.04 0.89 0.95 1nopA1 VAL 512 H 0.28 0.51 0.35 -0.55 8.24 8.83 1nopA1 VAL 512 HA 0.26 0.31 1.10 -0.75 4.13 5.05 1nopA1 VAL 512 HB 0.46 -0.00 0.03 -0.04 2.12 2.57 1nopA1 VAL 512 HG13 0.50 0.00 0.03 -0.04 0.97 1.46 1nopA1 VAL 512 HG23 0.51 -0.00 -0.06 -0.04 0.95 1.36 1nopA1 THR 513 H 0.25 0.63 0.33 -0.55 8.28 8.94 1nopA1 THR 513 HA 0.11 0.18 0.96 -0.75 4.39 4.88 1nopA1 THR 513 HB 0.14 0.07 -0.37 -0.04 4.32 4.12 1nopA1 THR 513 HG23 0.38 0.03 -0.29 -0.04 1.22 1.30 1nopA1 SER 514 H 0.00 0.46 0.32 -0.55 8.46 8.69 1nopA1 SER 514 HA 0.04 0.23 0.87 -0.75 4.49 4.87 1nopA1 SER 514 HB2 -0.14 0.12 0.12 -0.04 3.95 4.01 1nopA1 SER 514 HB3 -0.09 0.07 0.27 -0.04 3.93 4.14 1nopA1 ALA 515 H -0.04 0.05 -0.23 -0.55 8.40 7.64 1nopA1 ALA 515 HA -0.18 -0.06 0.30 -0.75 4.34 3.65 1nopA1 ALA 515 HB3 -0.91 0.01 -0.11 -0.04 1.41 0.36 1nopA1 ASN 516 H -0.12 0.03 0.15 -0.55 8.53 8.05 1nopA1 ASN 516 HA 0.23 0.16 0.58 -0.75 4.76 4.97 1nopA1 ASN 516 HB2 -0.15 -0.10 0.00 -0.04 2.88 2.59 1nopA1 ASN 516 HB3 -0.04 0.20 0.14 -0.04 2.79 3.05 1nopA1 ASN 516 HD21 -0.08 0.12 0.01 -0.04 7.03 7.04 1nopA1 ASN 516 HD22 -0.41 -0.10 0.02 -0.04 7.74 7.21 1nopA1 LEU 517 H -0.23 0.40 0.15 -0.55 8.37 8.15 1nopA1 LEU 517 HA 0.05 0.19 0.65 -0.75 4.35 4.48 1nopA1 LEU 517 HB2 -1.32 0.08 -0.01 -0.04 1.64 0.34 1nopA1 LEU 517 HB3 -1.12 0.01 0.20 -0.04 1.64 0.68 1nopA1 LEU 517 HG -0.25 -0.11 -0.14 -0.04 1.64 1.10 1nopA1 LEU 517 HD13 -0.27 0.02 -0.11 -0.04 0.93 0.53 1nopA1 LEU 517 HD23 -0.35 0.00 -0.08 -0.04 0.89 0.43 1nopA1 SER 518 H 0.12 0.56 0.00 -0.55 8.46 8.60 1nopA1 SER 518 HA -0.33 0.12 0.58 -0.75 4.49 4.10 1nopA1 SER 518 HB2 -0.19 -0.08 0.09 -0.04 3.95 3.72 1nopA1 SER 518 HB3 -0.17 0.11 -0.33 -0.04 3.93 3.49 1nopA1 LYS 519 H -0.54 0.20 0.08 -0.55 8.42 7.60 1nopA1 LYS 519 HA -0.47 0.23 0.45 -0.75 4.32 3.78 1nopA1 LYS 519 HB2 -0.45 -0.02 0.09 -0.04 1.87 1.44 1nopA1 LYS 519 HB3 -0.32 0.05 -0.13 -0.04 1.79 1.36 1nopA1 LYS 519 HG2 -1.10 0.04 -0.05 -0.04 1.46 0.32 1nopA1 LYS 519 HG3 -2.58 -0.01 -0.07 -0.04 1.46 -1.24 1nopA1 LYS 519 HD2 -0.77 0.03 -0.03 -0.04 1.69 0.88 1nopA1 LYS 519 HD3 -0.55 0.08 0.03 -0.04 1.68 1.21 1nopA1 LYS 519 HE2 -0.23 -0.02 -0.03 -0.04 2.99 2.68 1nopA1 LYS 519 HE3 -0.26 -0.02 -0.03 -0.04 2.99 2.64 1nopA1 ALA 520 H -0.19 0.06 -0.05 -0.55 8.40 7.67 1nopA1 ALA 520 HA -0.07 0.06 0.40 -0.75 4.34 3.98 1nopA1 ALA 520 HB3 -0.09 0.03 0.02 -0.04 1.41 1.34 1nopA1 ALA 521 H -0.11 0.02 -0.58 -0.55 8.40 7.18 1nopA1 ALA 521 HA -0.17 0.08 0.37 -0.75 4.34 3.87 1nopA1 ALA 521 HB3 -0.30 0.03 -0.06 -0.04 1.41 1.04 1nopA1 TRP 522 H 0.20 0.28 -0.04 -0.55 7.97 7.87 1nopA1 TRP 522 HA 0.19 0.11 0.66 -0.75 4.62 4.82 1nopA1 TRP 522 HB2 0.38 0.12 0.12 -0.04 3.23 3.80 1nopA1 TRP 522 HB3 0.63 -0.03 0.01 -0.04 3.23 3.80 1nopA1 TRP 522 HD1 -0.01 -0.14 0.06 -0.04 7.22 7.10 1nopA1 TRP 522 HE1 0.02 0.13 -0.24 -0.04 10.20 10.07 1nopA1 TRP 522 HE3 0.23 -0.18 -0.15 -0.04 7.59 7.44 1nopA1 TRP 522 HZ2 -1.00 0.08 -0.18 -0.04 7.44 6.30 1nopA1 TRP 522 HZ3 0.01 0.07 -0.34 -0.04 7.13 6.83 1nopA1 TRP 522 HH2 -0.17 0.03 -0.20 -0.04 7.19 6.81 1nopA1 GLY 523 H 0.26 0.57 0.05 -0.55 8.43 8.76 1nopA1 GLY 523 HA2 0.20 0.30 0.36 -0.51 4.01 4.36 1nopA1 GLY 523 HA3 0.32 0.07 0.57 -0.51 4.01 4.45 1nopA1 ALA 524 H 0.18 0.48 0.29 -0.55 8.40 8.81 1nopA1 ALA 524 HA 0.58 0.15 0.80 -0.75 4.34 5.12 1nopA1 ALA 524 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 1nopA1 LEU 525 H 0.33 0.14 0.18 -0.55 8.37 8.46 1nopA1 LEU 525 HA 0.10 0.34 0.70 -0.75 4.35 4.74 1nopA1 LEU 525 HB2 0.19 -0.02 0.20 -0.04 1.64 1.97 1nopA1 LEU 525 HB3 0.11 -0.16 0.03 -0.04 1.64 1.57 1nopA1 LEU 525 HG 0.32 -0.04 -0.01 -0.04 1.64 1.87 1nopA1 LEU 525 HD13 0.27 0.00 0.01 -0.04 0.93 1.17 1nopA1 LEU 525 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.71 1nopA1 GLU 526 H 0.04 0.90 0.37 -0.55 8.60 9.36 1nopA1 GLU 526 HA 0.03 0.16 0.85 -0.75 4.29 4.58 1nopA1 GLU 526 HB2 0.01 0.03 -0.06 -0.04 2.09 2.03 1nopA1 GLU 526 HB3 0.00 -0.07 0.02 -0.04 1.99 1.90 1nopA1 GLU 526 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1nopA1 GLU 526 HG3 0.03 0.08 -0.23 -0.04 2.34 2.17 1nopA1 LYS 527 H 0.01 0.14 0.11 -0.55 8.42 8.13 1nopA1 LYS 527 HA 0.01 0.01 0.31 -0.75 4.32 3.89 1nopA1 LYS 527 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 1nopA1 LYS 527 HB3 -0.00 0.05 0.13 -0.04 1.79 1.93 1nopA1 LYS 527 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.38 1nopA1 LYS 527 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 1nopA1 LYS 527 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1nopA1 LYS 527 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1nopA1 LYS 527 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1nopA1 LYS 527 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1nopA1 ASN 528 H 0.02 0.05 -0.07 -0.55 8.53 7.98 1nopA1 ASN 528 HA 0.04 -0.03 -0.36 -0.75 4.76 3.66 1nopA1 ASN 528 HB2 0.02 -0.04 0.09 -0.04 2.88 2.91 1nopA1 ASN 528 HB3 0.03 0.06 -0.04 -0.04 2.79 2.80 1nopA1 ASN 528 HD21 0.06 0.05 0.01 -0.04 7.03 7.11 1nopA1 ASN 528 HD22 0.04 0.01 -0.04 -0.04 7.74 7.71 1nopA1 GLY 529 H 0.05 0.11 -0.16 -0.55 8.43 7.87 1nopA1 GLY 529 HA2 0.06 0.00 0.33 -0.51 4.01 3.89 1nopA1 GLY 529 HA3 0.03 0.19 0.76 -0.51 4.01 4.48 1nopA1 THR 530 H 0.01 0.48 -0.31 -0.55 8.28 7.91 1nopA1 THR 530 HA -0.01 0.08 0.26 -0.75 4.39 3.96 1nopA1 THR 530 HB -0.01 -0.11 0.10 -0.04 4.32 4.26 1nopA1 THR 530 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 1nopA1 GLN 531 H -0.01 0.30 -0.09 -0.55 8.47 8.13 1nopA1 GLN 531 HA -0.02 0.44 0.97 -0.75 4.36 5.00 1nopA1 GLN 531 HB2 -0.01 -0.01 -0.26 -0.04 2.15 1.83 1nopA1 GLN 531 HB3 -0.00 -0.14 -0.18 -0.04 2.02 1.66 1nopA1 GLN 531 HG2 -0.04 -0.06 -0.21 -0.04 2.40 2.06 1nopA1 GLN 531 HG3 -0.02 0.09 -0.28 -0.04 2.39 2.14 1nopA1 GLN 531 HE21 -0.03 -0.01 -0.10 -0.04 6.97 6.79 1nopA1 GLN 531 HE22 -0.03 -0.03 -0.15 -0.04 7.69 7.44 1nopA1 LEU 532 H 0.03 0.53 0.31 -0.55 8.37 8.69 1nopA1 LEU 532 HA 0.04 0.18 0.88 -0.75 4.35 4.69 1nopA1 LEU 532 HB2 -0.24 0.04 -0.01 -0.04 1.64 1.39 1nopA1 LEU 532 HB3 0.11 -0.02 0.14 -0.04 1.64 1.82 1nopA1 LEU 532 HG 0.14 -0.03 -0.26 -0.04 1.64 1.44 1nopA1 LEU 532 HD13 0.13 0.01 -0.26 -0.04 0.93 0.77 1nopA1 LEU 532 HD23 -0.13 0.01 0.01 -0.04 0.89 0.74 1nopA1 MET 533 H 0.10 0.75 0.27 -0.55 8.47 9.04 1nopA1 MET 533 HA 0.04 0.40 1.17 -0.75 4.52 5.37 1nopA1 MET 533 HB2 0.02 -0.06 0.01 -0.04 2.15 2.08 1nopA1 MET 533 HB3 0.03 -0.07 0.15 -0.04 2.03 2.10 1nopA1 MET 533 HG2 -0.04 0.16 -0.01 -0.04 2.63 2.71 1nopA1 MET 533 HG3 -0.02 -0.08 -0.06 -0.04 2.56 2.36 1nopA1 MET 533 HE3 -0.03 -0.03 -0.10 -0.04 2.10 1.91 1nopA1 ILE 534 H 0.12 0.61 0.30 -0.55 8.25 8.73 1nopA1 ILE 534 HA 0.06 0.12 0.88 -0.75 4.18 4.48 1nopA1 ILE 534 HB 0.16 0.19 0.10 -0.04 1.89 2.30 1nopA1 ILE 534 HG12 0.15 0.02 -0.40 -0.04 1.49 1.23 1nopA1 ILE 534 HG13 0.20 -0.14 -0.43 -0.04 1.21 0.80 1nopA1 ILE 534 HG23 -0.06 -0.05 -0.20 -0.04 0.93 0.58 1nopA1 ILE 534 HD13 0.12 0.01 -0.21 -0.04 0.88 0.76 1nopA1 ARG 535 H -0.03 0.38 0.23 -0.55 8.46 8.49 1nopA1 ARG 535 HA -0.05 0.08 0.71 -0.75 4.34 4.33 1nopA1 ARG 535 HB2 -0.04 -0.07 0.13 -0.04 1.90 1.88 1nopA1 ARG 535 HB3 -0.01 0.00 -0.21 -0.04 1.80 1.55 1nopA1 ARG 535 HG2 -0.00 0.01 -0.14 -0.04 1.67 1.50 1nopA1 ARG 535 HG3 -0.03 -0.05 -0.16 -0.04 1.67 1.39 1nopA1 ARG 535 HD2 -0.01 -0.12 -0.04 -0.04 3.22 3.01 1nopA1 ARG 535 HD3 0.07 0.26 -0.07 -0.04 3.22 3.44 1nopA1 SER 536 H -0.10 0.33 0.03 -0.55 8.46 8.17 1nopA1 SER 536 HA -0.10 0.25 0.97 -0.75 4.49 4.86 1nopA1 SER 536 HB2 -0.10 -0.00 -0.19 -0.04 3.95 3.61 1nopA1 SER 536 HB3 -0.02 0.27 0.20 -0.04 3.93 4.33 1nopA1 TYR 537 H 0.15 0.41 0.33 -0.55 8.29 8.63 1nopA1 TYR 537 HA -0.07 0.39 0.73 -0.75 4.56 4.86 1nopA1 TYR 537 HB2 -0.16 -0.25 0.28 -0.04 3.06 2.88 1nopA1 TYR 537 HB3 0.01 0.06 0.05 -0.04 2.98 3.06 1nopA1 TYR 537 HD2 -0.21 0.03 0.05 -0.04 7.15 6.97 1nopA1 TYR 537 HE2 -0.61 0.09 -0.09 -0.04 6.85 6.20 1nopA1 GLU 538 H 0.05 0.50 0.29 -0.55 8.60 8.90 1nopA1 GLU 538 HA -0.03 0.09 0.57 -0.75 4.29 4.16 1nopA1 GLU 538 HB2 -0.20 0.05 -0.08 -0.04 2.09 1.81 1nopA1 GLU 538 HB3 -0.20 -0.06 -0.04 -0.04 1.99 1.65 1nopA1 GLU 538 HG2 -0.11 -0.10 -0.88 -0.04 2.34 1.21 1nopA1 GLU 538 HG3 -0.28 0.10 -0.14 -0.04 2.34 1.98 1nopA1 LEU 539 H -0.10 0.16 0.22 -0.55 8.37 8.11 1nopA1 LEU 539 HA -0.18 0.30 0.99 -0.75 4.35 4.71 1nopA1 LEU 539 HB2 -0.35 -0.06 -0.35 -0.04 1.64 0.84 1nopA1 LEU 539 HB3 -0.16 -0.01 -0.04 -0.04 1.64 1.40 1nopA1 LEU 539 HG -0.20 0.08 -0.05 -0.04 1.64 1.43 1nopA1 LEU 539 HD13 -0.69 0.02 -0.03 -0.04 0.93 0.19 1nopA1 LEU 539 HD23 -0.39 -0.00 -0.11 -0.04 0.89 0.35 1nopA1 GLY 540 H -0.08 0.48 0.37 -0.55 8.43 8.65 1nopA1 GLY 540 HA2 0.05 0.15 0.88 -0.51 4.01 4.58 1nopA1 GLY 540 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 1nopA1 VAL 541 H 0.02 0.68 0.40 -0.55 8.24 8.79 1nopA1 VAL 541 HA -0.17 0.31 0.95 -0.75 4.13 4.46 1nopA1 VAL 541 HB -0.83 0.01 -0.01 -0.04 2.12 1.25 1nopA1 VAL 541 HG13 -0.42 -0.02 -0.20 -0.04 0.97 0.28 1nopA1 VAL 541 HG23 -0.35 0.01 0.02 -0.04 0.95 0.58 1nopA1 LEU 542 H -0.13 0.61 0.33 -0.55 8.37 8.62 1nopA1 LEU 542 HA 0.08 0.25 1.04 -0.75 4.35 4.97 1nopA1 LEU 542 HB2 -0.03 -0.03 -0.08 -0.04 1.64 1.46 1nopA1 LEU 542 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 1nopA1 LEU 542 HG 0.04 -0.00 -0.37 -0.04 1.64 1.27 1nopA1 LEU 542 HD13 -0.09 0.05 -0.15 -0.04 0.93 0.69 1nopA1 LEU 542 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.40 1nopA1 PHE 543 H 0.43 0.99 0.41 -0.55 8.34 9.62 1nopA1 PHE 543 HA 0.29 0.14 0.89 -0.75 4.62 5.18 1nopA1 PHE 543 HB2 0.18 -0.08 0.15 -0.04 3.15 3.36 1nopA1 PHE 543 HB3 0.39 0.03 -0.06 -0.04 3.06 3.38 1nopA1 PHE 543 HD2 0.36 0.05 -0.11 -0.04 7.28 7.54 1nopA1 PHE 543 HE2 0.37 0.14 -0.04 -0.04 7.38 7.80 1nopA1 PHE 543 HZ 0.53 0.04 -0.10 -0.04 7.32 7.75 1nopA1 LEU 544 H 0.43 0.29 0.16 -0.55 8.37 8.71 1nopA1 LEU 544 HA 0.25 0.31 0.97 -0.75 4.35 5.12 1nopA1 LEU 544 HB2 0.27 -0.02 0.10 -0.04 1.64 1.95 1nopA1 LEU 544 HB3 0.11 -0.02 0.06 -0.04 1.64 1.75 1nopA1 LEU 544 HG 0.03 -0.08 -0.32 -0.04 1.64 1.23 1nopA1 LEU 544 HD13 -0.44 0.01 -0.14 -0.04 0.93 0.32 1nopA1 LEU 544 HD23 0.01 0.05 0.03 -0.04 0.89 0.93 1nopA1 PRO 545 HA -0.19 0.05 0.33 -0.51 4.44 4.11 1nopA1 PRO 545 HB2 -0.18 0.20 -0.28 -0.04 2.28 1.98 1nopA1 PRO 545 HB3 -0.40 -0.11 -0.46 -0.04 2.02 1.01 1nopA1 PRO 545 HG2 -0.35 0.21 -0.03 -0.04 2.03 1.83 1nopA1 PRO 545 HG3 -1.64 -0.07 -0.21 -0.04 2.03 0.07 1nopA1 PRO 545 HD2 -0.04 0.23 0.32 -0.04 3.68 4.15 1nopA1 PRO 545 HD3 -0.09 0.16 0.14 -0.04 3.65 3.82 1nopA1 SER 546 H 0.03 0.22 -0.19 -0.55 8.46 7.97 1nopA1 SER 546 HA 0.05 0.10 0.42 -0.75 4.49 4.30 1nopA1 SER 546 HB2 0.08 -0.05 0.08 -0.04 3.95 4.02 1nopA1 SER 546 HB3 0.04 0.07 0.14 -0.04 3.93 4.14 1nopA1 ALA 547 H 0.18 0.30 -0.28 -0.55 8.40 8.05 1nopA1 ALA 547 HA 0.08 0.04 0.51 -0.75 4.34 4.22 1nopA1 ALA 547 HB3 0.16 0.02 0.14 -0.04 1.41 1.69 1nopA1 LEU 548 H 0.18 0.33 -0.33 -0.55 8.37 8.01 1nopA1 LEU 548 HA 0.09 0.18 0.90 -0.75 4.35 4.77 1nopA1 LEU 548 HB2 0.29 0.03 0.07 -0.04 1.64 2.00 1nopA1 LEU 548 HB3 0.13 -0.05 0.14 -0.04 1.64 1.83 1nopA1 LEU 548 HG 0.36 0.03 -0.11 -0.04 1.64 1.87 1nopA1 LEU 548 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 1nopA1 LEU 548 HD23 0.05 0.05 -0.06 -0.04 0.89 0.90 1nopA1 GLY 549 H 0.08 0.26 -0.23 -0.55 8.43 8.00 1nopA1 GLY 549 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 1nopA1 GLY 549 HA3 0.05 0.04 0.61 -0.51 4.01 4.20 1nopA1 LEU 550 H 0.06 0.62 -0.02 -0.55 8.37 8.49 1nopA1 LEU 550 HA 0.04 0.13 0.80 -0.75 4.35 4.57 1nopA1 LEU 550 HB2 0.06 0.00 -0.02 -0.04 1.64 1.65 1nopA1 LEU 550 HB3 0.05 -0.05 0.14 -0.04 1.64 1.74 1nopA1 LEU 550 HG 0.12 0.08 -0.36 -0.04 1.64 1.45 1nopA1 LEU 550 HD13 0.31 0.02 0.02 -0.04 0.93 1.23 1nopA1 LEU 550 HD23 0.08 0.00 0.01 -0.04 0.89 0.94 1nopA1 ASP 551 H 0.01 0.10 0.17 -0.55 8.40 8.13 1nopA1 ASP 551 HA -0.04 0.20 0.85 -0.75 4.63 4.89 1nopA1 ASP 551 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1nopA1 ASP 551 HB3 -0.02 0.02 0.03 -0.04 2.70 2.68 1nopA1 SER 552 H -0.03 0.18 0.19 -0.55 8.46 8.26 1nopA1 SER 552 HA -0.17 0.24 0.64 -0.75 4.49 4.45 1nopA1 SER 552 HB2 0.13 0.07 0.07 -0.04 3.95 4.17 1nopA1 SER 552 HB3 0.09 0.08 -0.15 -0.04 3.93 3.91 1nopA1 PHE 553 H 0.01 0.61 0.30 -0.55 8.34 8.71 1nopA1 PHE 553 HA 0.13 0.28 0.96 -0.75 4.62 5.24 1nopA1 PHE 553 HB2 0.03 -0.06 0.01 -0.04 3.15 3.09 1nopA1 PHE 553 HB3 0.09 -0.03 0.03 -0.04 3.06 3.10 1nopA1 PHE 553 HD2 0.11 0.06 -0.15 -0.04 7.28 7.26 1nopA1 PHE 553 HE2 0.28 0.07 -0.29 -0.04 7.38 7.40 1nopA1 PHE 553 HZ 0.41 0.04 -0.64 -0.04 7.32 7.09 1nopA1 LYS 554 H 0.21 0.40 0.30 -0.55 8.42 8.79 1nopA1 LYS 554 HA 0.07 0.16 0.90 -0.75 4.32 4.69 1nopA1 LYS 554 HB2 0.07 -0.04 0.10 -0.04 1.87 1.95 1nopA1 LYS 554 HB3 0.08 0.02 0.12 -0.04 1.79 1.97 1nopA1 LYS 554 HG2 0.02 -0.01 -0.25 -0.04 1.46 1.18 1nopA1 LYS 554 HG3 0.02 0.13 0.10 -0.04 1.46 1.67 1nopA1 LYS 554 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1nopA1 LYS 554 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1nopA1 LYS 554 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1nopA1 LYS 554 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1nopA1 VAL 555 H 0.02 0.62 0.19 -0.55 8.24 8.52 1nopA1 VAL 555 HA -0.00 0.12 0.67 -0.75 4.13 4.16 1nopA1 VAL 555 HB -0.01 0.02 0.06 -0.04 2.12 2.15 1nopA1 VAL 555 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 1nopA1 VAL 555 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.60 1nopA1 LYS 556 H -0.09 0.63 0.08 -0.55 8.42 8.48 1nopA1 LYS 556 HA -0.06 -0.03 0.53 -0.75 4.32 4.00 1nopA1 LYS 556 HB2 -0.17 0.10 -0.21 -0.04 1.87 1.55 1nopA1 LYS 556 HB3 -0.18 -0.04 -0.03 -0.04 1.79 1.50 1nopA1 LYS 556 HG2 -0.10 -0.10 -0.23 -0.04 1.46 0.99 1nopA1 LYS 556 HG3 -0.12 -0.04 -0.01 -0.04 1.46 1.25 1nopA1 LYS 556 HD2 -0.36 -0.04 -0.06 -0.04 1.69 1.18 1nopA1 LYS 556 HD3 -0.26 0.15 -0.09 -0.04 1.68 1.45 1nopA1 LYS 556 HE2 -0.15 -0.09 -0.01 -0.04 2.99 2.70 1nopA1 LYS 556 HE3 -0.23 0.01 0.32 -0.04 2.99 3.05 1nopA1 GLN 557 H -0.04 0.11 0.14 -0.55 8.47 8.13 1nopA1 GLN 557 HA -0.03 0.11 0.19 -0.75 4.36 3.87 1nopA1 GLN 557 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.17 1nopA1 GLN 557 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 1nopA1 GLN 557 HG2 -0.02 0.04 0.07 -0.04 2.40 2.45 1nopA1 GLN 557 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.30 1nopA1 GLN 557 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 1nopA1 GLN 557 HE22 -0.04 -0.07 0.04 -0.04 7.69 7.59 1nopA1 LYS 558 H -0.03 0.09 -0.16 -0.55 8.42 7.77 1nopA1 LYS 558 HA 0.02 0.14 0.88 -0.75 4.32 4.61 1nopA1 PHE 559 H 0.14 0.17 -0.15 -0.55 8.34 7.94 1nopA1 PHE 559 HA -0.08 0.07 -0.02 -0.75 4.62 3.83 1nopA1 PHE 559 HB2 -0.07 0.05 -0.24 -0.04 3.15 2.85 1nopA1 PHE 559 HB3 -0.03 0.07 -0.18 -0.04 3.06 2.88 1nopA1 PHE 559 HD2 -0.05 0.05 -0.33 -0.04 7.28 6.90 1nopA1 PHE 559 HE2 -0.05 0.13 -0.10 -0.04 7.38 7.32 1nopA1 PHE 559 HZ -0.25 -0.02 -0.08 -0.04 7.32 6.92 1nopA1 ALA 568 HA 0.18 0.00 0.19 -0.75 4.34 3.96 1nopA1 ALA 568 HB3 0.09 -0.02 0.06 -0.04 1.41 1.49 1nopA1 THR 569 H 0.15 0.30 0.16 -0.55 8.28 8.35 1nopA1 THR 569 HA 0.10 0.11 1.05 -0.75 4.39 4.90 1nopA1 THR 569 HB 0.02 0.03 -0.18 -0.04 4.32 4.14 1nopA1 THR 569 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1nopA1 PHE 570 H -0.03 0.37 0.17 -0.55 8.34 8.30 1nopA1 PHE 570 HA -1.19 0.14 0.28 -0.75 4.62 3.10 1nopA1 PHE 570 HB2 -0.88 -0.01 -0.05 -0.04 3.15 2.17 1nopA1 PHE 570 HB3 -0.44 -0.05 -0.06 -0.04 3.06 2.46 1nopA1 PHE 570 HD2 -1.62 -0.06 -0.38 -0.04 7.28 5.19 1nopA1 PHE 570 HE2 -2.27 0.02 -0.20 -0.04 7.38 4.89 1nopA1 PHE 570 HZ -1.64 -0.01 -0.14 -0.04 7.32 5.48 1nopA1 PRO 571 HA -0.33 0.13 0.55 -0.51 4.44 4.27 1nopA1 PRO 571 HB2 -0.66 0.02 0.05 -0.04 2.28 1.65 1nopA1 PRO 571 HB3 -0.73 0.07 0.05 -0.04 2.02 1.37 1nopA1 PRO 571 HG2 -0.51 -0.00 0.06 -0.04 2.03 1.53 1nopA1 PRO 571 HG3 -0.60 0.06 0.06 -0.04 2.03 1.51 1nopA1 PRO 571 HD2 -3.20 0.04 0.05 -0.04 3.68 0.53 1nopA1 PRO 571 HD3 -1.14 0.20 0.09 -0.04 3.65 2.76 1nopA1 VAL 572 H -0.07 0.30 0.05 -0.55 8.24 7.96 1nopA1 VAL 572 HA -0.07 0.07 0.46 -0.75 4.13 3.83 1nopA1 VAL 572 HB -0.08 0.05 0.08 -0.04 2.12 2.13 1nopA1 VAL 572 HG13 -0.37 0.02 -0.18 -0.04 0.97 0.40 1nopA1 VAL 572 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1nopA1 PRO 573 HA -0.22 0.09 0.17 -0.51 4.44 3.98 1nopA1 PRO 573 HB2 -0.02 -0.04 -0.08 -0.04 2.28 2.10 1nopA1 PRO 573 HB3 -0.22 0.08 -0.04 -0.04 2.02 1.81 1nopA1 PRO 573 HG2 0.36 -0.03 -0.10 -0.04 2.03 2.22 1nopA1 PRO 573 HG3 0.55 0.05 -0.04 -0.04 2.03 2.54 1nopA1 PRO 573 HD2 -0.23 0.03 0.06 -0.04 3.68 3.51 1nopA1 PRO 573 HD3 0.23 0.23 0.22 -0.04 3.65 4.29 1nopA1 TYR 574 H -0.70 0.16 -0.24 -0.55 8.29 6.96 1nopA1 TYR 574 HA -0.41 -0.01 0.84 -0.75 4.56 4.23 1nopA1 TYR 574 HB2 -0.61 0.16 0.18 -0.04 3.06 2.74 1nopA1 TYR 574 HB3 -1.00 -0.04 -0.04 -0.04 2.98 1.86 1nopA1 TYR 574 HD2 0.01 0.11 -0.27 -0.04 7.15 6.96 1nopA1 TYR 574 HE2 0.10 0.01 -0.17 -0.04 6.85 6.75 1nopA1 ASP 575 H -0.21 0.56 0.24 -0.55 8.40 8.44 1nopA1 ASP 575 HA -0.12 0.11 0.34 -0.75 4.63 4.20 1nopA1 ASP 575 HB2 -0.17 0.01 -0.05 -0.04 2.71 2.46 1nopA1 ASP 575 HB3 -0.13 0.15 -0.04 -0.04 2.70 2.64 1nopA1 LEU 576 H -0.14 0.19 0.15 -0.55 8.37 8.03 1nopA1 LEU 576 HA -0.35 0.05 0.50 -0.75 4.35 3.81 1nopA1 LEU 576 HB2 -0.14 0.02 0.04 -0.04 1.64 1.53 1nopA1 LEU 576 HB3 -0.47 0.01 0.06 -0.04 1.64 1.20 1nopA1 LEU 576 HG -0.09 0.02 -0.47 -0.04 1.64 1.06 1nopA1 LEU 576 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 1nopA1 LEU 576 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1nopA1 PRO 577 HA -1.28 0.11 0.33 -0.51 4.44 3.09 1nopA1 PRO 577 HB2 -0.58 0.15 -0.02 -0.04 2.28 1.79 1nopA1 PRO 577 HB3 -1.33 0.04 0.05 -0.04 2.02 0.74 1nopA1 PRO 577 HG2 -0.19 -0.01 -0.06 -0.04 2.03 1.73 1nopA1 PRO 577 HG3 -0.17 0.01 0.03 -0.04 2.03 1.86 1nopA1 PRO 577 HD2 -0.18 0.06 0.42 -0.04 3.68 3.95 1nopA1 PRO 577 HD3 -0.22 0.09 0.06 -0.04 3.65 3.54 1nopA1 PRO 578 HA -0.12 0.07 0.51 -0.51 4.44 4.39 1nopA1 PRO 578 HB2 -0.19 -0.00 -0.12 -0.04 2.28 1.93 1nopA1 PRO 578 HB3 -0.10 0.05 -0.02 -0.04 2.02 1.90 1nopA1 PRO 578 HG2 -0.41 0.03 -0.01 -0.04 2.03 1.60 1nopA1 PRO 578 HG3 -0.21 0.09 0.01 -0.04 2.03 1.88 1nopA1 PRO 578 HD2 -1.06 0.11 0.14 -0.04 3.68 2.83 1nopA1 PRO 578 HD3 -0.85 0.10 0.16 -0.04 3.65 3.02 1nopA1 GLU 579 H 0.04 0.13 0.12 -0.55 8.60 8.34 1nopA1 GLU 579 HA 0.13 0.13 0.73 -0.75 4.29 4.53 1nopA1 GLU 579 HB2 0.01 0.06 -0.01 -0.04 2.09 2.10 1nopA1 GLU 579 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 1nopA1 GLU 579 HG2 0.07 0.25 -0.22 -0.04 2.34 2.39 1nopA1 GLU 579 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1nopA1 LEU 580 H 0.13 0.10 0.12 -0.55 8.37 8.18 1nopA1 LEU 580 HA -0.38 0.19 0.43 -0.75 4.35 3.83 1nopA1 LEU 580 HB2 0.01 -0.00 0.12 -0.04 1.64 1.73 1nopA1 LEU 580 HB3 0.02 -0.08 0.01 -0.04 1.64 1.55 1nopA1 LEU 580 HG -0.05 0.15 0.08 -0.04 1.64 1.78 1nopA1 LEU 580 HD13 -0.36 0.07 0.05 -0.04 0.93 0.66 1nopA1 LEU 580 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.82 1nopA1 TYR 581 H 0.01 0.49 0.27 -0.55 8.29 8.51 1nopA1 TYR 581 HA 0.03 -0.11 0.59 -0.75 4.56 4.31 1nopA1 TYR 581 HB2 0.03 0.09 0.16 -0.04 3.06 3.30 1nopA1 TYR 581 HB3 0.05 0.12 -0.03 -0.04 2.98 3.07 1nopA1 TYR 581 HD2 0.09 0.01 -0.15 -0.04 7.15 7.06 1nopA1 TYR 581 HE2 0.20 -0.00 -0.32 -0.04 6.85 6.68 1nopA1 GLY 582 H 0.06 0.01 0.17 -0.55 8.43 8.13 1nopA1 GLY 582 HA2 0.05 0.14 0.56 -0.51 4.01 4.24 1nopA1 GLY 582 HA3 0.03 -0.05 0.34 -0.51 4.01 3.82 1nopA1 SER 583 H 0.03 0.12 0.15 -0.55 8.46 8.21 1nopA1 SER 583 HA 0.05 0.21 0.38 -0.75 4.49 4.38 1nopA1 SER 583 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 1nopA1 SER 583 HB3 0.03 0.03 0.13 -0.04 3.93 4.07 1nopA1 LYS 584 H 0.02 -0.03 -0.25 -0.55 8.42 7.61 1nopA1 LYS 584 HA 0.03 0.27 0.89 -0.75 4.32 4.76 1nopA1 LYS 584 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1nopA1 LYS 584 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 1nopA1 LYS 584 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.31 1nopA1 LYS 584 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.28 1nopA1 LYS 584 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1nopA1 LYS 584 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1nopA1 LYS 584 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1nopA1 LYS 584 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1nopA1 ASP 585 H 0.00 0.40 -0.40 -0.55 8.40 7.85 1nopA1 ASP 585 HA -0.09 -0.02 0.59 -0.75 4.63 4.35 1nopA1 ASP 585 HB2 -0.13 0.23 0.09 -0.04 2.71 2.86 1nopA1 ASP 585 HB3 -0.63 0.01 0.02 -0.04 2.70 2.06 1nopA1 ARG 586 H -0.11 0.02 0.26 -0.55 8.46 8.07 1nopA1 ARG 586 HA 0.07 0.28 0.78 -0.75 4.34 4.72 1nopA1 ARG 586 HB2 0.07 -0.14 0.00 -0.04 1.90 1.80 1nopA1 ARG 586 HB3 0.06 0.10 0.07 -0.04 1.80 1.99 1nopA1 ARG 586 HG2 0.05 0.06 -0.06 -0.04 1.67 1.68 1nopA1 ARG 586 HG3 0.04 0.02 -0.44 -0.04 1.67 1.25 1nopA1 ARG 586 HD2 0.08 0.00 -0.01 -0.04 3.22 3.26 1nopA1 ARG 586 HD3 0.06 0.00 -0.03 -0.04 3.22 3.21 1nopA1 PRO 587 HA 0.59 0.16 0.53 -0.51 4.44 5.21 1nopA1 PRO 587 HB2 0.47 0.11 -0.12 -0.04 2.28 2.70 1nopA1 PRO 587 HB3 0.58 0.06 0.03 -0.04 2.02 2.65 1nopA1 PRO 587 HG2 -0.14 -0.02 0.01 -0.04 2.03 1.84 1nopA1 PRO 587 HG3 -1.00 0.03 0.02 -0.04 2.03 1.04 1nopA1 PRO 587 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 1nopA1 PRO 587 HD3 0.18 0.20 0.12 -0.04 3.65 4.11 1nopA1 TRP 588 H 0.50 0.66 0.26 -0.55 7.97 8.85 1nopA1 TRP 588 HA 0.05 -0.06 0.49 -0.75 4.62 4.35 1nopA1 TRP 588 HB2 -0.11 -0.04 -0.22 -0.04 3.23 2.82 1nopA1 TRP 588 HB3 -0.05 0.11 0.08 -0.04 3.23 3.32 1nopA1 TRP 588 HD1 0.16 0.07 -0.02 -0.04 7.22 7.39 1nopA1 TRP 588 HE1 0.23 0.23 0.06 -0.04 10.20 10.68 1nopA1 TRP 588 HE3 -0.38 -0.10 0.03 -0.04 7.59 7.10 1nopA1 TRP 588 HZ2 -0.52 0.01 -0.06 -0.04 7.44 6.83 1nopA1 TRP 588 HZ3 -0.87 -0.06 0.01 -0.04 7.13 6.18 1nopA1 TRP 588 HH2 -1.67 -0.04 0.00 -0.04 7.19 5.44 1nopA1 ILE 589 H -0.58 0.18 0.19 -0.55 8.25 7.50 1nopA1 ILE 589 HA -0.11 0.28 0.90 -0.75 4.18 4.49 1nopA1 ILE 589 HB -0.13 0.01 0.09 -0.04 1.89 1.82 1nopA1 ILE 589 HG12 -0.43 -0.02 -0.25 -0.04 1.49 0.74 1nopA1 ILE 589 HG13 -0.09 0.12 -0.56 -0.04 1.21 0.65 1nopA1 ILE 589 HG23 -0.08 -0.05 -0.17 -0.04 0.93 0.59 1nopA1 ILE 589 HD13 -0.18 -0.03 -0.10 -0.04 0.88 0.53 1nopA1 TRP 590 H 0.36 0.51 0.27 -0.55 7.97 8.57 1nopA1 TRP 590 HA -0.18 0.13 0.17 -0.75 4.62 3.99 1nopA1 TRP 590 HB2 0.61 0.05 0.02 -0.04 3.23 3.87 1nopA1 TRP 590 HB3 0.55 0.31 0.14 -0.04 3.23 4.19 1nopA1 TRP 590 HD1 0.11 -0.03 -0.15 -0.04 7.22 7.11 1nopA1 TRP 590 HE1 0.13 -0.10 -0.16 -0.04 10.20 10.04 1nopA1 TRP 590 HE3 0.37 0.12 -0.03 -0.04 7.59 8.02 1nopA1 TRP 590 HZ2 0.14 -0.05 -0.05 -0.04 7.44 7.45 1nopA1 TRP 590 HZ3 0.21 0.12 0.02 -0.04 7.13 7.43 1nopA1 TRP 590 HH2 0.16 -0.03 -0.02 -0.04 7.19 7.26 1nopA1 ASN 591 H 0.15 0.02 -0.19 -0.55 8.53 7.96 1nopA1 ASN 591 HA -0.10 0.27 0.84 -0.75 4.76 5.01 1nopA1 ASN 591 HB2 -0.15 0.03 0.16 -0.04 2.88 2.88 1nopA1 ASN 591 HB3 -0.45 0.04 -0.08 -0.04 2.79 2.26 1nopA1 ASN 591 HD21 0.12 -0.26 0.10 -0.04 7.03 6.95 1nopA1 ASN 591 HD22 0.04 0.12 0.04 -0.04 7.74 7.90 1nopA1 ILE 592 H -0.04 0.35 -0.10 -0.55 8.25 7.91 1nopA1 ILE 592 HA -0.15 0.16 0.61 -0.75 4.18 4.05 1nopA1 ILE 592 HB -0.23 0.07 0.16 -0.04 1.89 1.85 1nopA1 ILE 592 HG12 -0.21 -0.10 -0.01 -0.04 1.49 1.13 1nopA1 ILE 592 HG13 -0.67 0.11 -0.12 -0.04 1.21 0.48 1nopA1 ILE 592 HG23 -0.10 -0.05 -0.09 -0.04 0.93 0.64 1nopA1 ILE 592 HD13 -0.19 -0.01 0.01 -0.04 0.88 0.65 1nopA1 PRO 593 HA -0.07 0.34 0.78 -0.51 4.44 4.97 1nopA1 PRO 593 HB2 -0.10 -0.05 -0.03 -0.04 2.28 2.06 1nopA1 PRO 593 HB3 -0.13 0.02 0.17 -0.04 2.02 2.03 1nopA1 PRO 593 HG2 -0.14 -0.02 0.08 -0.04 2.03 1.92 1nopA1 PRO 593 HG3 -0.12 0.04 0.08 -0.04 2.03 1.99 1nopA1 PRO 593 HD2 -0.20 0.06 0.24 -0.04 3.68 3.74 1nopA1 PRO 593 HD3 -0.15 0.15 0.18 -0.04 3.65 3.79 1nopA1 TYR 594 H 0.11 0.66 0.32 -0.55 8.29 8.83 1nopA1 TYR 594 HA 0.00 0.07 0.82 -0.75 4.56 4.71 1nopA1 TYR 594 HB2 -0.53 -0.04 0.27 -0.04 3.06 2.72 1nopA1 TYR 594 HB3 -0.03 -0.01 0.14 -0.04 2.98 3.03 1nopA1 TYR 594 HD2 0.09 -0.04 0.05 -0.04 7.15 7.20 1nopA1 TYR 594 HE2 -0.49 0.07 0.04 -0.04 6.85 6.43 1nopA1 VAL 595 H 0.06 0.14 0.09 -0.55 8.24 7.98 1nopA1 VAL 595 HA 0.11 0.20 0.90 -0.75 4.13 4.58 1nopA1 VAL 595 HB 0.04 0.03 0.10 -0.04 2.12 2.25 1nopA1 VAL 595 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1nopA1 VAL 595 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 1nopA1 LYS 596 H 0.12 0.02 0.11 -0.55 8.42 8.12 1nopA1 LYS 596 HA 0.07 0.19 0.71 -0.75 4.32 4.53 1nopA1 ALA 597 H 0.19 0.05 -0.09 -0.55 8.40 8.01 1nopA1 ALA 597 HA 0.10 0.23 0.80 -0.75 4.34 4.72 1nopA1 ALA 597 HB3 0.11 0.01 -0.08 -0.04 1.41 1.42 1nopA1 PRO 598 HA 0.23 0.27 0.50 -0.51 4.44 4.93 1nopA1 PRO 598 HB2 0.06 0.01 -0.05 -0.04 2.28 2.26 1nopA1 PRO 598 HB3 0.10 0.04 -0.11 -0.04 2.02 2.00 1nopA1 PRO 598 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 1nopA1 PRO 598 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 1nopA1 PRO 598 HD2 0.06 0.08 0.19 -0.04 3.68 3.97 1nopA1 PRO 598 HD3 0.08 0.15 0.07 -0.04 3.65 3.91 1nopA1 ASP 599 H 0.06 0.37 0.30 -0.55 8.40 8.58 1nopA1 ASP 599 HA -0.30 0.26 0.74 -0.75 4.63 4.58 1nopA1 ASP 599 HB2 -0.47 0.18 0.45 -0.04 2.71 2.83 1nopA1 ASP 599 HB3 -1.12 0.02 0.22 -0.04 2.70 1.78 1nopA1 THR 600 H -0.26 0.54 0.35 -0.55 8.28 8.36 1nopA1 THR 600 HA -0.19 0.06 0.50 -0.75 4.39 4.00 1nopA1 THR 600 HB -0.50 -0.11 0.00 -0.04 4.32 3.67 1nopA1 THR 600 HG23 -0.43 0.00 -0.05 -0.04 1.22 0.71 1nopA1 HIS 601 H -0.07 -0.04 -0.36 -0.55 8.41 7.39 1nopA1 HIS 601 HA 0.01 0.25 0.68 -0.75 4.63 4.82 1nopA1 HIS 601 HB2 0.03 -0.08 0.04 -0.04 3.26 3.22 1nopA1 HIS 601 HB3 0.03 0.01 0.13 -0.04 3.20 3.32 1nopA1 HIS 601 HD2 -0.01 0.09 -0.15 -0.04 6.97 6.86 1nopA1 HIS 601 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 1nopA1 GLY 602 H 0.01 0.64 -0.37 -0.55 8.43 8.17 1nopA1 GLY 602 HA2 0.05 0.07 0.26 -0.51 4.01 3.88 1nopA1 GLY 602 HA3 0.06 0.06 0.47 -0.51 4.01 4.09 1nopA1 ASN 603 H 0.13 -0.07 -0.12 -0.55 8.53 7.93 1nopA1 ASN 603 HA 0.14 0.23 0.90 -0.75 4.76 5.27 1nopA1 ASN 603 HB2 0.24 -0.10 0.04 -0.04 2.88 3.02 1nopA1 ASN 603 HB3 0.21 0.10 0.15 -0.04 2.79 3.22 1nopA1 ASN 603 HD21 0.10 0.04 -0.03 -0.04 7.03 7.10 1nopA1 ASN 603 HD22 0.17 -0.05 -0.02 -0.04 7.74 7.80 1nopA1 MET 604 H 0.19 0.13 0.17 -0.55 8.47 8.41 1nopA1 MET 604 HA 0.37 0.24 0.85 -0.75 4.52 5.22 1nopA1 MET 604 HB2 0.11 -0.04 0.02 -0.04 2.15 2.20 1nopA1 MET 604 HB3 0.12 0.05 0.12 -0.04 2.03 2.28 1nopA1 MET 604 HG2 0.11 -0.01 -0.08 -0.04 2.63 2.62 1nopA1 MET 604 HG3 0.09 0.02 -0.00 -0.04 2.56 2.62 1nopA1 MET 604 HE3 0.10 0.02 -0.31 -0.04 2.10 1.87 1nopA1 TRP 605 H 0.15 0.65 0.28 -0.55 7.97 8.51 1nopA1 TRP 605 HA 0.08 0.14 0.90 -0.75 4.62 4.99 1nopA1 TRP 605 HB2 -0.27 -0.03 -0.03 -0.04 3.23 2.86 1nopA1 TRP 605 HB3 -0.15 -0.06 0.28 -0.04 3.23 3.25 1nopA1 TRP 605 HD1 0.23 0.11 0.06 -0.04 7.22 7.58 1nopA1 TRP 605 HE1 0.20 0.31 -0.00 -0.04 10.20 10.67 1nopA1 TRP 605 HE3 0.24 0.01 -0.10 -0.04 7.59 7.69 1nopA1 TRP 605 HZ2 0.31 0.09 -0.06 -0.04 7.44 7.73 1nopA1 TRP 605 HZ3 0.15 -0.03 -0.11 -0.04 7.13 7.10 1nopA1 TRP 605 HH2 0.20 -0.03 -0.06 -0.04 7.19 7.26 1nopA1 VAL 606 H -0.34 0.21 -0.03 -0.55 8.24 7.53 1nopA1 VAL 606 HA -0.24 0.19 0.93 -0.75 4.13 4.25 1nopA1 VAL 606 HB -0.15 -0.01 0.08 -0.04 2.12 2.00 1nopA1 VAL 606 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.70 1nopA1 VAL 606 HG23 -0.05 -0.02 -0.24 -0.04 0.95 0.60 1nopA1 PRO 607 HA -0.50 0.02 0.37 -0.51 4.44 3.82 1nopA1 PRO 607 HB2 -0.24 -0.01 -0.10 -0.04 2.28 1.89 1nopA1 PRO 607 HB3 -0.32 0.07 0.07 -0.04 2.02 1.79 1nopA1 PRO 607 HG2 -0.10 -0.12 -0.38 -0.04 2.03 1.39 1nopA1 PRO 607 HG3 -0.24 0.18 -0.08 -0.04 2.03 1.85 1nopA1 PRO 607 HD2 -0.23 0.06 -0.13 -0.04 3.68 3.34 1nopA1 PRO 607 HD3 -0.35 0.21 -0.23 -0.04 3.65 3.24 1nopA1 SER 608 H -0.25 0.09 0.08 -0.55 8.46 7.83 1nopA1 SER 608 HA -0.14 0.02 0.09 -0.75 4.49 3.71 1nopA1 SER 608 HB2 -0.11 -0.03 0.15 -0.04 3.95 3.92 1nopA1 SER 608 HB3 -0.14 0.37 0.33 -0.04 3.93 4.45