============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 6 1.000 -2.148 32.447 19.635 -99.200 -91.000 PHE 18 1.000 -4.584 22.009 10.462 -99.200 -91.000 TYR 22 0.840 3.845 17.088 12.833 -99.200 -91.000 HIS 24 0.900 10.147 16.096 9.395 -99.200 -91.000 PHE 30 1.000 1.919 27.342 18.878 -99.200 -91.000 PHE 44 1.000 -5.891 20.895 21.191 -99.200 -91.000 PHE 47 1.000 -3.247 15.922 19.237 -99.200 -91.000 HIS 51 0.900 0.362 6.472 16.918 -99.200 -91.000 TYR 55 0.840 9.568 7.778 18.239 -99.200 -91.000 TRP 57 1.040 6.424 16.568 23.725 -99.200 -91.000 TRP6 57 1.020 8.467 15.443 23.365 -99.200 -91.000 TRP 61 1.040 3.769 23.133 29.440 -99.200 -91.000 TRP6 61 1.020 5.066 21.770 30.861 -99.200 -91.000 HIS 66 0.900 9.505 22.296 29.714 -99.200 -91.000 TYR 74 0.840 -3.385 15.977 25.884 -99.200 -91.000 PHE 94 1.000 3.634 20.591 16.814 -99.200 -91.000 HIS 95 0.900 10.594 17.923 20.840 -99.200 -91.000 PHE 105 1.000 -1.432 22.373 17.523 -99.200 -91.000 TYR 109 0.840 -7.265 32.465 22.153 -99.200 -91.000 TYR 110 0.840 -14.325 29.986 21.306 -99.200 -91.000 HIS 113 0.900 -16.710 34.279 34.004 -99.200 -91.000 TYR 137 0.840 -19.153 -8.103 34.456 -99.200 -91.000 TRP 142 1.040 -22.601 -3.325 33.833 -99.200 -91.000 TRP6 142 1.020 -24.253 -2.571 35.340 -99.200 -91.000 HIS 150 0.900 -30.484 12.471 38.545 -99.200 -91.000 TRP 156 1.040 -16.488 1.803 37.143 -99.200 -91.000 TRP6 156 1.020 -15.950 1.504 39.429 -99.200 -91.000 TYR 166 0.840 -8.255 3.553 41.471 -99.200 -91.000 PHE 173 1.000 -7.312 23.738 34.242 -99.200 -91.000 TYR 194 0.840 -26.705 -5.500 39.985 -99.200 -91.000 TYR 195 0.840 -28.492 -0.435 47.325 -99.200 -91.000 TYR 199 0.840 -18.859 7.663 48.832 -99.200 -91.000 TRP 210 1.040 -2.851 8.739 44.393 -99.200 -91.000 TRP6 210 1.020 -4.752 9.565 43.250 -99.200 -91.000 TYR 213 0.840 -12.435 14.321 53.798 -99.200 -91.000 HIS 215 0.900 -15.713 13.453 60.795 -99.200 -91.000 HIS 219 0.900 -8.156 5.240 55.777 -99.200 -91.000 PHE 222 1.000 -17.203 10.919 52.436 -99.200 -91.000 HIS 237 0.900 -14.343 16.269 58.265 -99.200 -91.000 PHE 244 1.000 -4.833 13.463 38.641 -99.200 -91.000 TRP 252 1.040 -20.772 -5.062 46.938 -99.200 -91.000 TRP6 252 1.020 -18.512 -4.768 47.577 -99.200 -91.000 HIS 253 0.900 -29.280 -5.257 47.754 -99.200 -91.000 PHE 263 1.000 -23.248 18.382 43.904 -99.200 -91.000 TYR 296 0.840 26.537 20.913 48.789 -99.200 -91.000 TRP 298 1.040 17.184 27.464 46.787 -99.200 -91.000 TRP6 298 1.020 14.960 26.999 47.429 -99.200 -91.000 TRP 312 1.040 12.630 27.110 52.139 -99.200 -91.000 TRP6 312 1.020 11.618 27.675 54.195 -99.200 -91.000 PHE 313 1.000 12.671 19.643 51.821 -99.200 -91.000 TRP 325 1.040 12.794 34.961 57.036 -99.200 -91.000 TRP6 325 1.020 13.520 35.680 54.895 -99.200 -91.000 PHE 353 1.000 2.533 16.915 57.776 -99.200 -91.000 PHE 357 1.000 0.631 29.379 57.764 -99.200 -91.000 TYR 361 0.840 0.973 43.131 56.345 -99.200 -91.000 TRP 368 1.040 9.941 42.781 56.240 -99.200 -91.000 TRP6 368 1.020 9.008 41.344 54.615 -99.200 -91.000 TYR 370 0.840 5.892 38.529 62.548 -99.200 -91.000 PHE 382 1.000 -2.894 33.119 59.464 -99.200 -91.000 HIS 387 0.900 -1.143 13.582 52.347 -99.200 -91.000 TYR 388 0.840 3.228 13.213 50.808 -99.200 -91.000 PHE 396 1.000 -3.598 36.641 55.078 -99.200 -91.000 TYR 403 0.840 9.161 43.054 48.618 -99.200 -91.000 TYR 407 0.840 8.806 35.163 59.660 -99.200 -91.000 TRP 411 1.040 9.358 21.499 62.558 -99.200 -91.000 TRP6 411 1.020 9.831 23.707 63.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qqoB1 ASP 148 HA -0.00 -0.03 0.16 -0.75 4.63 4.00 2qqoB1 ASP 148 HB2 -0.02 -0.09 0.20 -0.04 2.71 2.76 2qqoB1 ASP 148 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 2qqoB1 CYS 149 H -0.02 0.06 0.15 -0.55 8.50 8.15 2qqoB1 CYS 149 HA 0.04 0.11 0.55 -0.75 4.58 4.53 2qqoB1 CYS 149 HB2 -0.00 -0.01 0.12 -0.04 2.97 3.04 2qqoB1 CYS 149 HB3 -0.05 -0.02 0.08 -0.04 2.97 2.95 2qqoB1 SER 150 H -0.06 -0.01 0.05 -0.55 8.46 7.89 2qqoB1 SER 150 HA -0.33 0.08 0.41 -0.75 4.49 3.89 2qqoB1 SER 150 HB2 -0.07 -0.00 0.12 -0.04 3.95 3.96 2qqoB1 SER 150 HB3 -0.10 0.14 0.12 -0.04 3.93 4.05 2qqoB1 LYS 151 H -0.08 0.45 0.45 -0.55 8.42 8.69 2qqoB1 LYS 151 HA -0.07 0.12 0.90 -0.75 4.32 4.52 2qqoB1 LYS 151 HB2 0.37 -0.07 0.11 -0.04 1.87 2.24 2qqoB1 LYS 151 HB3 -0.35 0.02 0.10 -0.04 1.79 1.52 2qqoB1 LYS 151 HG2 0.01 0.13 -0.09 -0.04 1.46 1.47 2qqoB1 LYS 151 HG3 0.21 0.12 -0.25 -0.04 1.46 1.51 2qqoB1 LYS 151 HD2 0.25 -0.04 0.03 -0.04 1.69 1.88 2qqoB1 LYS 151 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 2qqoB1 LYS 151 HE2 0.05 0.06 -0.00 -0.04 2.99 3.06 2qqoB1 LYS 151 HE3 0.15 0.05 0.02 -0.04 2.99 3.17 2qqoB1 ASN 152 H -0.19 0.17 0.22 -0.55 8.53 8.18 2qqoB1 ASN 152 HA 0.01 0.18 1.02 -0.75 4.76 5.21 2qqoB1 ASN 152 HB2 -0.09 -0.03 0.09 -0.04 2.88 2.81 2qqoB1 ASN 152 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 2qqoB1 ASN 152 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.92 2qqoB1 ASN 152 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 2qqoB1 PHE 153 H 0.11 0.66 0.34 -0.55 8.34 8.90 2qqoB1 PHE 153 HA 0.04 0.06 0.96 -0.75 4.62 4.93 2qqoB1 PHE 153 HB2 -0.31 0.01 0.07 -0.04 3.15 2.88 2qqoB1 PHE 153 HB3 -0.15 0.01 -0.08 -0.04 3.06 2.80 2qqoB1 PHE 153 HD2 0.11 -0.01 -0.17 -0.04 7.28 7.17 2qqoB1 PHE 153 HE2 0.19 0.02 -0.01 -0.04 7.38 7.54 2qqoB1 PHE 153 HZ 0.04 0.01 0.05 -0.04 7.32 7.37 2qqoB1 THR 154 H 0.12 0.03 0.20 -0.55 8.28 8.08 2qqoB1 THR 154 HA 0.09 0.38 0.99 -0.75 4.39 5.09 2qqoB1 THR 154 HB 0.05 0.01 0.08 -0.04 4.32 4.42 2qqoB1 THR 154 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 2qqoB1 SER 155 H 0.20 -0.09 0.12 -0.55 8.46 8.15 2qqoB1 SER 155 HA 0.08 0.08 0.42 -0.75 4.49 4.32 2qqoB1 SER 155 HB2 0.10 -0.06 0.17 -0.04 3.95 4.11 2qqoB1 SER 155 HB3 0.14 0.06 0.05 -0.04 3.93 4.14 2qqoB1 PRO 156 HA 0.06 0.09 0.45 -0.51 4.44 4.54 2qqoB1 PRO 156 HB2 0.01 -0.03 0.11 -0.04 2.28 2.32 2qqoB1 PRO 156 HB3 0.03 0.06 0.16 -0.04 2.02 2.23 2qqoB1 PRO 156 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 2qqoB1 PRO 156 HG3 0.03 0.07 0.15 -0.04 2.03 2.24 2qqoB1 PRO 156 HD2 0.02 0.06 0.24 -0.04 3.68 3.97 2qqoB1 PRO 156 HD3 0.04 0.12 0.26 -0.04 3.65 4.03 2qqoB1 ASN 157 H -0.10 0.15 -0.05 -0.55 8.53 7.98 2qqoB1 ASN 157 HA -0.54 0.34 0.90 -0.75 4.76 4.71 2qqoB1 ASN 157 HB2 -0.12 -0.07 0.04 -0.04 2.88 2.69 2qqoB1 ASN 157 HB3 -0.27 0.03 0.10 -0.04 2.79 2.61 2qqoB1 ASN 157 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.02 2qqoB1 ASN 157 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2qqoB1 GLY 158 H -0.99 0.51 0.33 -0.55 8.43 7.74 2qqoB1 GLY 158 HA2 -0.21 0.08 0.55 -0.51 4.01 3.91 2qqoB1 GLY 158 HA3 -0.28 0.04 0.30 -0.51 4.01 3.57 2qqoB1 THR 159 H -0.03 0.26 0.20 -0.55 8.28 8.17 2qqoB1 THR 159 HA -0.22 0.28 1.10 -0.75 4.39 4.79 2qqoB1 THR 159 HB -0.07 -0.03 0.08 -0.04 4.32 4.26 2qqoB1 THR 159 HG23 -0.16 0.02 -0.12 -0.04 1.22 0.92 2qqoB1 ILE 160 H -0.30 0.70 0.27 -0.55 8.25 8.37 2qqoB1 ILE 160 HA -0.38 0.15 0.80 -0.75 4.18 3.99 2qqoB1 ILE 160 HB -0.33 -0.05 -0.01 -0.04 1.89 1.46 2qqoB1 ILE 160 HG12 -1.44 0.10 -0.27 -0.04 1.49 -0.16 2qqoB1 ILE 160 HG13 -0.47 -0.08 -0.42 -0.04 1.21 0.20 2qqoB1 ILE 160 HG23 -0.47 0.01 -0.13 -0.04 0.93 0.30 2qqoB1 ILE 160 HD13 -0.51 0.00 -0.22 -0.04 0.88 0.11 2qqoB1 GLU 161 H -0.48 0.30 0.15 -0.55 8.60 8.02 2qqoB1 GLU 161 HA -1.29 0.12 0.61 -0.75 4.29 2.98 2qqoB1 GLU 161 HB2 -0.70 0.14 0.31 -0.04 2.09 1.80 2qqoB1 GLU 161 HB3 -0.56 -0.10 0.09 -0.04 1.99 1.37 2qqoB1 GLU 161 HG2 -0.21 -0.10 -0.08 -0.04 2.34 1.91 2qqoB1 GLU 161 HG3 -0.17 0.12 -0.11 -0.04 2.34 2.15 2qqoB1 SER 162 H -1.30 0.38 0.30 -0.55 8.46 7.29 2qqoB1 SER 162 HA -0.32 0.10 0.58 -0.75 4.49 4.10 2qqoB1 SER 162 HB2 0.07 0.13 0.09 -0.04 3.95 4.20 2qqoB1 SER 162 HB3 -0.72 -0.06 0.15 -0.04 3.93 3.27 2qqoB1 PRO 163 HA 0.09 0.03 0.52 -0.51 4.44 4.57 2qqoB1 PRO 163 HB2 0.14 0.02 0.09 -0.04 2.28 2.48 2qqoB1 PRO 163 HB3 0.12 0.05 0.12 -0.04 2.02 2.27 2qqoB1 PRO 163 HG2 0.22 0.00 0.11 -0.04 2.03 2.31 2qqoB1 PRO 163 HG3 0.26 0.12 0.14 -0.04 2.03 2.50 2qqoB1 PRO 163 HD2 0.47 0.06 0.22 -0.04 3.68 4.39 2qqoB1 PRO 163 HD3 0.44 0.13 0.24 -0.04 3.65 4.43 2qqoB1 GLY 164 H 0.06 0.13 0.19 -0.55 8.43 8.26 2qqoB1 GLY 164 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 2qqoB1 GLY 164 HA3 0.04 0.15 0.45 -0.51 4.01 4.15 2qqoB1 PHE 165 H 0.14 0.39 -0.28 -0.55 8.34 8.03 2qqoB1 PHE 165 HA -0.04 0.18 0.30 -0.75 4.62 4.31 2qqoB1 PHE 165 HB2 -0.17 0.08 0.11 -0.04 3.15 3.13 2qqoB1 PHE 165 HB3 -0.13 -0.08 0.05 -0.04 3.06 2.86 2qqoB1 PHE 165 HD2 -0.08 0.07 -0.14 -0.04 7.28 7.09 2qqoB1 PHE 165 HE2 -0.02 -0.03 -0.27 -0.04 7.38 7.01 2qqoB1 PHE 165 HZ -0.01 -0.05 -0.14 -0.04 7.32 7.08 2qqoB1 PRO 166 HA -1.90 0.09 0.26 -0.51 4.44 2.38 2qqoB1 PRO 166 HB2 -0.45 -0.02 0.11 -0.04 2.28 1.88 2qqoB1 PRO 166 HB3 -0.78 -0.02 0.07 -0.04 2.02 1.25 2qqoB1 PRO 166 HG2 -0.20 0.01 -0.02 -0.04 2.03 1.78 2qqoB1 PRO 166 HG3 -0.18 -0.02 0.05 -0.04 2.03 1.84 2qqoB1 PRO 166 HD2 -0.11 0.12 0.35 -0.04 3.68 4.00 2qqoB1 PRO 166 HD3 -0.08 0.05 0.11 -0.04 3.65 3.69 2qqoB1 GLU 167 H -0.15 0.59 0.11 -0.55 8.60 8.61 2qqoB1 GLU 167 HA -0.13 -0.02 0.66 -0.75 4.29 4.04 2qqoB1 GLU 167 HB2 -0.04 0.12 -0.02 -0.04 2.09 2.11 2qqoB1 GLU 167 HB3 -0.06 -0.06 0.07 -0.04 1.99 1.91 2qqoB1 GLU 167 HG2 -0.08 0.04 0.01 -0.04 2.34 2.27 2qqoB1 GLU 167 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.24 2qqoB1 LYS 168 H -0.09 -0.01 0.06 -0.55 8.42 7.82 2qqoB1 LYS 168 HA -0.11 0.28 0.53 -0.75 4.32 4.27 2qqoB1 LYS 168 HB2 -0.12 -0.08 0.02 -0.04 1.87 1.65 2qqoB1 LYS 168 HB3 -0.22 0.02 -0.14 -0.04 1.79 1.42 2qqoB1 LYS 168 HG2 -0.14 -0.01 -0.26 -0.04 1.46 1.01 2qqoB1 LYS 168 HG3 -0.10 -0.04 -0.03 -0.04 1.46 1.25 2qqoB1 LYS 168 HD2 -0.08 -0.04 -0.03 -0.04 1.69 1.50 2qqoB1 LYS 168 HD3 -0.12 -0.01 -0.09 -0.04 1.68 1.42 2qqoB1 LYS 168 HE2 -0.10 0.01 -0.07 -0.04 2.99 2.79 2qqoB1 LYS 168 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 2qqoB1 TYR 169 H -0.27 0.17 0.10 -0.55 8.29 7.75 2qqoB1 TYR 169 HA 0.04 0.32 0.38 -0.75 4.56 4.55 2qqoB1 TYR 169 HB2 0.25 0.08 0.06 -0.04 3.06 3.41 2qqoB1 TYR 169 HB3 0.21 -0.02 0.02 -0.04 2.98 3.15 2qqoB1 TYR 169 HD2 0.08 0.19 -0.25 -0.04 7.15 7.12 2qqoB1 TYR 169 HE2 0.07 0.10 0.09 -0.04 6.85 7.07 2qqoB1 PRO 170 HA -0.20 0.03 0.57 -0.51 4.44 4.32 2qqoB1 PRO 170 HB2 0.01 0.07 -0.13 -0.04 2.28 2.18 2qqoB1 PRO 170 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2qqoB1 PRO 170 HG2 0.07 -0.01 0.02 -0.04 2.03 2.07 2qqoB1 PRO 170 HG3 0.03 0.03 0.00 -0.04 2.03 2.05 2qqoB1 PRO 170 HD2 0.22 0.01 0.19 -0.04 3.68 4.07 2qqoB1 PRO 170 HD3 0.13 0.40 0.17 -0.04 3.65 4.31 2qqoB1 HIS 171 H -0.21 0.06 0.09 -0.55 8.41 7.81 2qqoB1 HIS 171 HA -0.00 0.11 0.51 -0.75 4.63 4.50 2qqoB1 HIS 171 HB2 -0.02 -0.05 -0.04 -0.04 3.26 3.11 2qqoB1 HIS 171 HB3 -0.03 0.25 -0.03 -0.04 3.20 3.35 2qqoB1 HIS 171 HD2 0.03 0.15 -0.41 -0.04 6.97 6.69 2qqoB1 HIS 171 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.61 2qqoB1 ASN 172 H -0.03 0.32 -0.18 -0.55 8.53 8.09 2qqoB1 ASN 172 HA -0.13 0.13 0.32 -0.75 4.76 4.33 2qqoB1 ASN 172 HB2 -0.01 0.15 -0.10 -0.04 2.88 2.88 2qqoB1 ASN 172 HB3 -0.03 -0.04 0.14 -0.04 2.79 2.81 2qqoB1 ASN 172 HD21 0.02 0.02 -0.07 -0.04 7.03 6.95 2qqoB1 ASN 172 HD22 0.05 0.05 -0.27 -0.04 7.74 7.53 2qqoB1 LEU 173 H -0.25 0.06 -0.16 -0.55 8.37 7.47 2qqoB1 LEU 173 HA -0.12 0.12 0.77 -0.75 4.35 4.37 2qqoB1 LEU 173 HB2 -0.44 -0.06 0.01 -0.04 1.64 1.11 2qqoB1 LEU 173 HB3 -0.16 -0.04 -0.02 -0.04 1.64 1.38 2qqoB1 LEU 173 HG -0.07 0.11 -0.35 -0.04 1.64 1.29 2qqoB1 LEU 173 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2qqoB1 LEU 173 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2qqoB1 ASP 174 H -0.09 0.18 0.04 -0.55 8.40 7.98 2qqoB1 ASP 174 HA -0.09 0.27 0.52 -0.75 4.63 4.57 2qqoB1 ASP 174 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.75 2qqoB1 ASP 174 HB3 0.03 -0.03 0.10 -0.04 2.70 2.77 2qqoB1 CYS 175 H -0.00 0.48 0.19 -0.55 8.50 8.62 2qqoB1 CYS 175 HA -0.11 0.13 1.04 -0.75 4.58 4.89 2qqoB1 CYS 175 HB2 -0.53 0.01 -0.17 -0.04 2.97 2.24 2qqoB1 CYS 175 HB3 -0.29 0.03 -0.24 -0.04 2.97 2.43 2qqoB1 THR 176 H -0.20 0.14 0.21 -0.55 8.28 7.88 2qqoB1 THR 176 HA -0.01 0.31 1.03 -0.75 4.39 4.97 2qqoB1 THR 176 HB -0.06 -0.05 0.11 -0.04 4.32 4.28 2qqoB1 THR 176 HG23 0.02 0.00 -0.16 -0.04 1.22 1.05 2qqoB1 PHE 177 H 0.19 0.78 0.39 -0.55 8.34 9.15 2qqoB1 PHE 177 HA 0.22 0.40 1.03 -0.75 4.62 5.51 2qqoB1 PHE 177 HB2 0.16 -0.08 0.16 -0.04 3.15 3.35 2qqoB1 PHE 177 HB3 0.29 0.02 0.04 -0.04 3.06 3.37 2qqoB1 PHE 177 HD2 0.32 0.01 -0.01 -0.04 7.28 7.56 2qqoB1 PHE 177 HE2 0.27 0.02 -0.04 -0.04 7.38 7.59 2qqoB1 PHE 177 HZ 0.18 0.01 0.01 -0.04 7.32 7.48 2qqoB1 THR 178 H 0.26 0.54 0.33 -0.55 8.28 8.86 2qqoB1 THR 178 HA 0.13 0.21 1.14 -0.75 4.39 5.12 2qqoB1 THR 178 HB 0.06 -0.08 0.11 -0.04 4.32 4.37 2qqoB1 THR 178 HG23 0.04 0.01 -0.23 -0.04 1.22 1.00 2qqoB1 ILE 179 H 0.03 0.83 0.36 -0.55 8.25 8.92 2qqoB1 ILE 179 HA -0.06 0.23 0.99 -0.75 4.18 4.58 2qqoB1 ILE 179 HB -0.12 -0.08 0.13 -0.04 1.89 1.79 2qqoB1 ILE 179 HG12 -0.77 0.01 -0.15 -0.04 1.49 0.54 2qqoB1 ILE 179 HG13 -0.21 -0.01 -0.17 -0.04 1.21 0.78 2qqoB1 ILE 179 HG23 -0.33 0.01 -0.24 -0.04 0.93 0.33 2qqoB1 ILE 179 HD13 -0.38 -0.01 -0.18 -0.04 0.88 0.27 2qqoB1 LEU 180 H 0.00 0.68 0.27 -0.55 8.37 8.77 2qqoB1 LEU 180 HA 0.00 0.24 1.00 -0.75 4.35 4.84 2qqoB1 LEU 180 HB2 0.02 -0.04 0.07 -0.04 1.64 1.64 2qqoB1 LEU 180 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 2qqoB1 LEU 180 HG 0.02 -0.10 -0.51 -0.04 1.64 1.00 2qqoB1 LEU 180 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2qqoB1 LEU 180 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2qqoB1 ALA 181 H -0.00 0.75 0.19 -0.55 8.40 8.80 2qqoB1 ALA 181 HA 0.02 0.16 0.85 -0.75 4.34 4.62 2qqoB1 ALA 181 HB3 0.00 -0.03 -0.19 -0.04 1.41 1.16 2qqoB1 LYS 182 H 0.01 0.10 0.09 -0.55 8.42 8.07 2qqoB1 LYS 182 HA -0.00 0.11 0.51 -0.75 4.32 4.18 2qqoB1 LYS 182 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 2qqoB1 LYS 182 HB3 0.00 0.05 0.12 -0.04 1.79 1.91 2qqoB1 LYS 182 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 2qqoB1 LYS 182 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 2qqoB1 LYS 182 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2qqoB1 LYS 182 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2qqoB1 LYS 182 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 2qqoB1 LYS 182 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 2qqoB1 PRO 183 HA -0.03 0.06 0.50 -0.51 4.44 4.46 2qqoB1 PRO 183 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 2qqoB1 PRO 183 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 2qqoB1 PRO 183 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 2qqoB1 PRO 183 HG3 -0.01 0.09 0.12 -0.04 2.03 2.18 2qqoB1 PRO 183 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2qqoB1 PRO 183 HD3 -0.01 0.17 0.22 -0.04 3.65 4.00 2qqoB1 LYS 184 H -0.04 0.13 0.17 -0.55 8.42 8.13 2qqoB1 LYS 184 HA -0.06 0.01 0.32 -0.75 4.32 3.84 2qqoB1 LYS 184 HB2 0.02 0.20 0.04 -0.04 1.87 2.09 2qqoB1 LYS 184 HB3 0.05 -0.02 0.17 -0.04 1.79 1.96 2qqoB1 LYS 184 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 2qqoB1 LYS 184 HG3 -0.01 -0.13 -0.17 -0.04 1.46 1.12 2qqoB1 LYS 184 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2qqoB1 LYS 184 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2qqoB1 LYS 184 HE2 0.00 -0.09 -0.11 -0.04 2.99 2.75 2qqoB1 LYS 184 HE3 0.01 0.18 -0.15 -0.04 2.99 2.99 2qqoB1 MET 185 H -0.05 0.37 -0.45 -0.55 8.47 7.79 2qqoB1 MET 185 HA -0.06 0.26 0.81 -0.75 4.52 4.77 2qqoB1 MET 185 HB2 -0.02 0.06 -0.06 -0.04 2.15 2.10 2qqoB1 MET 185 HB3 0.00 -0.06 -0.11 -0.04 2.03 1.83 2qqoB1 MET 185 HG2 0.01 0.08 -0.29 -0.04 2.63 2.39 2qqoB1 MET 185 HG3 0.02 -0.17 -0.07 -0.04 2.56 2.30 2qqoB1 MET 185 HE3 0.08 0.05 -0.26 -0.04 2.10 1.93 2qqoB1 GLU 186 H -0.10 0.59 0.28 -0.55 8.60 8.82 2qqoB1 GLU 186 HA -0.14 0.22 0.90 -0.75 4.29 4.52 2qqoB1 GLU 186 HB2 -0.32 0.00 -0.06 -0.04 2.09 1.66 2qqoB1 GLU 186 HB3 -0.08 -0.04 0.10 -0.04 1.99 1.93 2qqoB1 GLU 186 HG2 -0.05 -0.03 -0.34 -0.04 2.34 1.87 2qqoB1 GLU 186 HG3 -0.14 0.05 -0.25 -0.04 2.34 1.96 2qqoB1 ILE 187 H -0.07 0.56 0.25 -0.55 8.25 8.44 2qqoB1 ILE 187 HA 0.06 0.34 0.89 -0.75 4.18 4.71 2qqoB1 ILE 187 HB -0.02 -0.14 0.12 -0.04 1.89 1.81 2qqoB1 ILE 187 HG12 0.01 0.09 -0.25 -0.04 1.49 1.29 2qqoB1 ILE 187 HG13 -0.03 -0.01 -0.16 -0.04 1.21 0.97 2qqoB1 ILE 187 HG23 0.01 0.01 -0.23 -0.04 0.93 0.67 2qqoB1 ILE 187 HD13 -0.02 -0.01 -0.34 -0.04 0.88 0.46 2qqoB1 ILE 188 H 0.12 0.63 0.33 -0.55 8.25 8.77 2qqoB1 ILE 188 HA 0.06 0.31 1.08 -0.75 4.18 4.87 2qqoB1 ILE 188 HB 0.22 -0.09 0.19 -0.04 1.89 2.17 2qqoB1 ILE 188 HG12 0.03 0.02 -0.14 -0.04 1.49 1.36 2qqoB1 ILE 188 HG13 0.07 0.07 -0.12 -0.04 1.21 1.18 2qqoB1 ILE 188 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 2qqoB1 ILE 188 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.77 2qqoB1 LEU 189 H 0.06 0.75 0.32 -0.55 8.37 8.95 2qqoB1 LEU 189 HA -0.01 0.23 1.01 -0.75 4.35 4.83 2qqoB1 LEU 189 HB2 -0.01 -0.03 -0.08 -0.04 1.64 1.48 2qqoB1 LEU 189 HB3 0.03 -0.04 0.14 -0.04 1.64 1.74 2qqoB1 LEU 189 HG -0.23 0.00 -0.38 -0.04 1.64 0.99 2qqoB1 LEU 189 HD13 -0.24 0.02 -0.21 -0.04 0.93 0.47 2qqoB1 LEU 189 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 2qqoB1 GLN 190 H -0.07 0.75 0.34 -0.55 8.47 8.94 2qqoB1 GLN 190 HA 0.04 0.13 0.88 -0.75 4.36 4.65 2qqoB1 GLN 190 HB2 0.05 -0.04 0.06 -0.04 2.15 2.19 2qqoB1 GLN 190 HB3 0.04 0.05 0.00 -0.04 2.02 2.07 2qqoB1 GLN 190 HG2 0.06 0.03 -0.17 -0.04 2.40 2.28 2qqoB1 GLN 190 HG3 0.13 -0.04 -0.37 -0.04 2.39 2.07 2qqoB1 GLN 190 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 2qqoB1 GLN 190 HE22 0.02 0.01 -0.10 -0.04 7.69 7.58 2qqoB1 PHE 191 H 0.17 0.26 0.08 -0.55 8.34 8.29 2qqoB1 PHE 191 HA -0.02 0.05 0.88 -0.75 4.62 4.78 2qqoB1 PHE 191 HB2 -0.11 0.19 0.06 -0.04 3.15 3.25 2qqoB1 PHE 191 HB3 -0.01 -0.00 -0.16 -0.04 3.06 2.84 2qqoB1 PHE 191 HD2 -0.02 0.09 -0.16 -0.04 7.28 7.15 2qqoB1 PHE 191 HE2 -0.27 -0.02 -0.18 -0.04 7.38 6.87 2qqoB1 PHE 191 HZ -0.27 -0.01 -0.17 -0.04 7.32 6.82 2qqoB1 LEU 192 H 0.02 0.55 0.47 -0.55 8.37 8.87 2qqoB1 LEU 192 HA 0.06 0.10 0.70 -0.75 4.35 4.45 2qqoB1 LEU 192 HB2 -0.03 0.10 0.09 -0.04 1.64 1.75 2qqoB1 LEU 192 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.54 2qqoB1 LEU 192 HG 0.02 -0.00 -0.00 -0.04 1.64 1.61 2qqoB1 LEU 192 HD13 -0.01 -0.00 -0.17 -0.04 0.93 0.71 2qqoB1 LEU 192 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2qqoB1 ILE 193 H 0.08 0.39 0.34 -0.55 8.25 8.51 2qqoB1 ILE 193 HA 0.16 0.19 0.81 -0.75 4.18 4.59 2qqoB1 ILE 193 HB 0.04 -0.11 0.06 -0.04 1.89 1.84 2qqoB1 ILE 193 HG12 0.13 -0.05 -0.41 -0.04 1.49 1.12 2qqoB1 ILE 193 HG13 0.33 -0.00 -0.09 -0.04 1.21 1.40 2qqoB1 ILE 193 HG23 0.28 0.03 -0.22 -0.04 0.93 0.97 2qqoB1 ILE 193 HD13 0.13 0.02 0.02 -0.04 0.88 1.02 2qqoB1 PHE 194 H 0.23 0.27 0.04 -0.55 8.34 8.32 2qqoB1 PHE 194 HA 0.14 0.10 0.49 -0.75 4.62 4.60 2qqoB1 PHE 194 HB2 -0.03 0.00 -0.25 -0.04 3.15 2.83 2qqoB1 PHE 194 HB3 -0.02 0.00 -0.23 -0.04 3.06 2.77 2qqoB1 PHE 194 HD2 -0.12 -0.02 -0.36 -0.04 7.28 6.74 2qqoB1 PHE 194 HE2 -0.14 -0.03 -0.33 -0.04 7.38 6.84 2qqoB1 PHE 194 HZ 0.04 -0.00 -0.46 -0.04 7.32 6.87 2qqoB1 ASP 195 H -0.32 0.32 -0.10 -0.55 8.40 7.75 2qqoB1 ASP 195 HA 0.04 0.24 0.61 -0.75 4.63 4.77 2qqoB1 ASP 195 HB2 0.10 0.05 -0.28 -0.04 2.71 2.54 2qqoB1 ASP 195 HB3 0.08 -0.30 0.17 -0.04 2.70 2.62 2qqoB1 LEU 196 H -0.04 0.82 0.15 -0.55 8.37 8.75 2qqoB1 LEU 196 HA 0.28 0.05 0.82 -0.75 4.35 4.75 2qqoB1 LEU 196 HB2 -0.09 0.04 0.00 -0.04 1.64 1.55 2qqoB1 LEU 196 HB3 0.17 0.17 0.02 -0.04 1.64 1.96 2qqoB1 LEU 196 HG 0.08 -0.01 -0.02 -0.04 1.64 1.66 2qqoB1 LEU 196 HD13 -0.38 0.03 -0.31 -0.04 0.93 0.23 2qqoB1 LEU 196 HD23 0.22 0.04 -0.26 -0.04 0.89 0.85 2qqoB1 GLU 197 H 0.30 0.14 0.12 -0.55 8.60 8.61 2qqoB1 GLU 197 HA -0.04 0.02 0.52 -0.75 4.29 4.04 2qqoB1 GLU 197 HB2 0.11 0.06 0.02 -0.04 2.09 2.24 2qqoB1 GLU 197 HB3 0.21 0.01 0.14 -0.04 1.99 2.30 2qqoB1 GLU 197 HG2 0.16 -0.09 -0.19 -0.04 2.34 2.18 2qqoB1 GLU 197 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2qqoB1 HIS 198 H -0.38 0.13 0.14 -0.55 8.41 7.76 2qqoB1 HIS 198 HA 0.23 0.20 0.50 -0.75 4.63 4.81 2qqoB1 HIS 198 HB2 0.13 0.12 0.15 -0.04 3.26 3.63 2qqoB1 HIS 198 HB3 0.16 0.02 0.04 -0.04 3.20 3.38 2qqoB1 HIS 198 HD2 0.11 0.01 0.07 -0.04 6.97 7.12 2qqoB1 HIS 198 HE1 0.08 0.00 0.04 -0.04 7.75 7.83 2qqoB1 ASP 207 HA -0.08 -0.02 0.17 -0.75 4.63 3.94 2qqoB1 ASP 207 HB2 -0.09 -0.06 -0.05 -0.04 2.71 2.47 2qqoB1 ASP 207 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 2qqoB1 CYS 208 H -0.11 0.14 -0.15 -0.55 8.50 7.83 2qqoB1 CYS 208 HA 0.12 0.12 0.67 -0.75 4.58 4.73 2qqoB1 CYS 208 HB2 -0.07 -0.02 -0.05 -0.04 2.97 2.78 2qqoB1 CYS 208 HB3 0.24 0.06 -0.04 -0.04 2.97 3.19 2qqoB1 LYS 209 H -0.08 0.18 -0.13 -0.55 8.42 7.83 2qqoB1 LYS 209 HA -0.02 0.23 0.64 -0.75 4.32 4.43 2qqoB1 LYS 209 HB2 -0.27 0.00 -0.03 -0.04 1.87 1.52 2qqoB1 LYS 209 HB3 -0.07 0.03 0.09 -0.04 1.79 1.80 2qqoB1 LYS 209 HG2 -0.16 0.05 -0.15 -0.04 1.46 1.16 2qqoB1 LYS 209 HG3 -0.14 -0.09 -0.18 -0.04 1.46 1.00 2qqoB1 LYS 209 HD2 -0.13 -0.00 -0.05 -0.04 1.69 1.47 2qqoB1 LYS 209 HD3 -0.09 0.02 -0.04 -0.04 1.68 1.52 2qqoB1 LYS 209 HE2 -0.08 0.02 -0.05 -0.04 2.99 2.84 2qqoB1 LYS 209 HE3 -0.10 0.00 -0.09 -0.04 2.99 2.76 2qqoB1 TYR 210 H 0.27 0.04 -0.23 -0.55 8.29 7.82 2qqoB1 TYR 210 HA 0.23 0.18 0.91 -0.75 4.56 5.13 2qqoB1 TYR 210 HB2 0.18 -0.05 0.09 -0.04 3.06 3.25 2qqoB1 TYR 210 HB3 0.13 0.04 0.02 -0.04 2.98 3.13 2qqoB1 TYR 210 HD2 0.12 0.01 -0.03 -0.04 7.15 7.21 2qqoB1 TYR 210 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 2qqoB1 ASP 211 H 0.39 0.17 0.11 -0.55 8.40 8.52 2qqoB1 ASP 211 HA -0.07 0.29 0.97 -0.75 4.63 5.07 2qqoB1 ASP 211 HB2 0.22 -0.05 0.22 -0.04 2.71 3.06 2qqoB1 ASP 211 HB3 0.02 0.09 0.16 -0.04 2.70 2.92 2qqoB1 TRP 212 H -0.33 0.51 0.35 -0.55 7.97 7.95 2qqoB1 TRP 212 HA 0.20 0.28 0.80 -0.75 4.62 5.14 2qqoB1 TRP 212 HB2 0.09 -0.05 0.04 -0.04 3.23 3.26 2qqoB1 TRP 212 HB3 0.09 0.08 -0.23 -0.04 3.23 3.13 2qqoB1 TRP 212 HD1 0.11 -0.05 -0.26 -0.04 7.22 6.98 2qqoB1 TRP 212 HE1 0.14 -0.02 -0.08 -0.04 10.20 10.19 2qqoB1 TRP 212 HE3 0.08 -0.10 -0.68 -0.04 7.59 6.85 2qqoB1 TRP 212 HZ2 -0.28 -0.02 -0.07 -0.04 7.44 7.03 2qqoB1 TRP 212 HZ3 -0.01 0.07 -0.41 -0.04 7.13 6.74 2qqoB1 TRP 212 HH2 -0.39 -0.02 -0.08 -0.04 7.19 6.67 2qqoB1 LEU 213 H 0.45 0.65 0.34 -0.55 8.37 9.26 2qqoB1 LEU 213 HA 0.35 0.26 0.79 -0.75 4.35 4.99 2qqoB1 LEU 213 HB2 0.12 -0.03 -0.02 -0.04 1.64 1.67 2qqoB1 LEU 213 HB3 0.25 -0.03 0.10 -0.04 1.64 1.92 2qqoB1 LEU 213 HG 0.08 0.10 -0.27 -0.04 1.64 1.50 2qqoB1 LEU 213 HD13 -0.06 0.00 -0.22 -0.04 0.93 0.62 2qqoB1 LEU 213 HD23 -0.36 -0.02 -0.15 -0.04 0.89 0.33 2qqoB1 ASP 214 H 0.38 0.60 0.27 -0.55 8.40 9.10 2qqoB1 ASP 214 HA -0.12 0.20 1.02 -0.75 4.63 4.98 2qqoB1 ASP 214 HB2 0.35 -0.02 0.20 -0.04 2.71 3.20 2qqoB1 ASP 214 HB3 -0.81 0.02 -0.00 -0.04 2.70 1.87 2qqoB1 ILE 215 H -0.28 0.78 0.43 -0.55 8.25 8.62 2qqoB1 ILE 215 HA 0.02 0.29 1.03 -0.75 4.18 4.77 2qqoB1 ILE 215 HB 0.01 -0.11 0.14 -0.04 1.89 1.90 2qqoB1 ILE 215 HG12 0.10 0.03 -0.13 -0.04 1.49 1.45 2qqoB1 ILE 215 HG13 0.15 0.02 -0.29 -0.04 1.21 1.04 2qqoB1 ILE 215 HG23 0.08 0.01 -0.06 -0.04 0.93 0.93 2qqoB1 ILE 215 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.66 2qqoB1 TRP 216 H 0.23 0.76 0.33 -0.55 7.97 8.74 2qqoB1 TRP 216 HA -0.01 0.18 0.99 -0.75 4.62 5.02 2qqoB1 TRP 216 HB2 0.01 0.05 -0.11 -0.04 3.23 3.14 2qqoB1 TRP 216 HB3 -0.01 0.11 -0.42 -0.04 3.23 2.87 2qqoB1 TRP 216 HD1 0.03 0.05 -0.35 -0.04 7.22 6.91 2qqoB1 TRP 216 HE1 -0.03 -0.01 -0.10 -0.04 10.20 10.03 2qqoB1 TRP 216 HE3 -0.06 0.36 -0.42 -0.04 7.59 7.43 2qqoB1 TRP 216 HZ2 -0.42 0.04 -0.06 -0.04 7.44 6.96 2qqoB1 TRP 216 HZ3 -0.06 0.14 -0.10 -0.04 7.13 7.07 2qqoB1 TRP 216 HH2 -0.12 0.06 -0.03 -0.04 7.19 7.06 2qqoB1 ASP 217 H 0.19 0.84 0.10 -0.55 8.40 8.99 2qqoB1 ASP 217 HA 0.22 0.05 0.68 -0.75 4.63 4.82 2qqoB1 ASP 217 HB2 0.06 0.04 0.07 -0.04 2.71 2.83 2qqoB1 ASP 217 HB3 0.11 0.05 0.21 -0.04 2.70 3.03 2qqoB1 GLY 218 H 0.18 0.43 -0.28 -0.55 8.43 8.21 2qqoB1 GLY 218 HA2 0.07 -0.01 0.18 -0.51 4.01 3.74 2qqoB1 GLY 218 HA3 0.07 0.17 0.81 -0.51 4.01 4.55 2qqoB1 ILE 219 H -0.01 0.78 0.22 -0.55 8.25 8.70 2qqoB1 ILE 219 HA -0.07 0.10 0.46 -0.75 4.18 3.91 2qqoB1 ILE 219 HB -0.08 0.04 0.11 -0.04 1.89 1.92 2qqoB1 ILE 219 HG12 -0.03 -0.04 -0.15 -0.04 1.49 1.23 2qqoB1 ILE 219 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.02 2qqoB1 ILE 219 HG23 -0.11 0.03 -0.11 -0.04 0.93 0.70 2qqoB1 ILE 219 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.68 2qqoB1 PRO 220 HA -2.32 0.03 0.29 -0.51 4.44 1.93 2qqoB1 PRO 220 HB2 -0.38 0.03 -0.03 -0.04 2.28 1.86 2qqoB1 PRO 220 HB3 -0.95 0.01 -0.03 -0.04 2.02 1.01 2qqoB1 PRO 220 HG2 -0.13 0.02 -0.03 -0.04 2.03 1.86 2qqoB1 PRO 220 HG3 -0.22 0.04 -0.07 -0.04 2.03 1.74 2qqoB1 PRO 220 HD2 -0.18 0.10 0.11 -0.04 3.68 3.66 2qqoB1 PRO 220 HD3 -0.12 0.14 0.16 -0.04 3.65 3.80 2qqoB1 HIS 221 H -3.37 0.14 0.07 -0.55 8.41 4.71 2qqoB1 HIS 221 HA -0.52 0.03 0.26 -0.75 4.63 3.64 2qqoB1 HIS 221 HB2 -0.30 0.18 -0.04 -0.04 3.26 3.07 2qqoB1 HIS 221 HB3 -0.17 -0.02 0.12 -0.04 3.20 3.09 2qqoB1 HIS 221 HD2 -0.23 0.05 -0.28 -0.04 6.97 6.46 2qqoB1 HIS 221 HE1 0.32 0.00 -0.06 -0.04 7.75 7.97 2qqoB1 VAL 222 H -0.39 0.27 -0.67 -0.55 8.24 6.90 2qqoB1 VAL 222 HA -0.06 0.12 0.82 -0.75 4.13 4.25 2qqoB1 VAL 222 HB -0.11 -0.02 -0.07 -0.04 2.12 1.88 2qqoB1 VAL 222 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 2qqoB1 VAL 222 HG23 -0.10 0.02 -0.22 -0.04 0.95 0.62 2qqoB1 GLY 223 H -0.07 0.48 0.05 -0.55 8.43 8.35 2qqoB1 GLY 223 HA2 0.06 0.44 0.65 -0.51 4.01 4.64 2qqoB1 GLY 223 HA3 0.09 -0.03 0.14 -0.51 4.01 3.70 2qqoB1 PRO 224 HA 0.13 0.09 0.36 -0.51 4.44 4.52 2qqoB1 PRO 224 HB2 0.03 -0.05 -0.07 -0.04 2.28 2.16 2qqoB1 PRO 224 HB3 0.03 0.10 0.01 -0.04 2.02 2.12 2qqoB1 PRO 224 HG2 0.05 -0.05 0.05 -0.04 2.03 2.04 2qqoB1 PRO 224 HG3 0.05 0.06 0.00 -0.04 2.03 2.10 2qqoB1 PRO 224 HD2 0.10 0.20 0.18 -0.04 3.68 4.12 2qqoB1 PRO 224 HD3 0.07 0.31 0.19 -0.04 3.65 4.18 2qqoB1 LEU 225 H 0.04 0.17 0.13 -0.55 8.37 8.16 2qqoB1 LEU 225 HA -0.44 0.08 0.78 -0.75 4.35 4.01 2qqoB1 LEU 225 HB2 -0.38 0.00 0.07 -0.04 1.64 1.28 2qqoB1 LEU 225 HB3 -0.21 0.02 0.09 -0.04 1.64 1.50 2qqoB1 LEU 225 HG -0.46 -0.02 -0.36 -0.04 1.64 0.75 2qqoB1 LEU 225 HD13 -1.36 0.03 -0.06 -0.04 0.93 -0.50 2qqoB1 LEU 225 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 2qqoB1 ILE 226 H -0.26 0.54 0.33 -0.55 8.25 8.31 2qqoB1 ILE 226 HA -0.23 0.14 0.68 -0.75 4.18 4.02 2qqoB1 ILE 226 HB -0.14 -0.03 0.04 -0.04 1.89 1.72 2qqoB1 ILE 226 HG12 -0.40 0.15 -0.04 -0.04 1.49 1.16 2qqoB1 ILE 226 HG13 -0.11 -0.06 -0.14 -0.04 1.21 0.86 2qqoB1 ILE 226 HG23 -0.26 -0.00 -0.09 -0.04 0.93 0.53 2qqoB1 ILE 226 HD13 -0.08 -0.03 -0.18 -0.04 0.88 0.55 2qqoB1 GLY 227 H -0.28 0.31 0.28 -0.55 8.43 8.19 2qqoB1 GLY 227 HA2 -0.38 0.12 0.47 -0.51 4.01 3.71 2qqoB1 GLY 227 HA3 -0.49 0.06 0.27 -0.51 4.01 3.35 2qqoB1 LYS 228 H -0.54 0.25 0.16 -0.55 8.42 7.74 2qqoB1 LYS 228 HA -0.22 0.18 0.89 -0.75 4.32 4.42 2qqoB1 LYS 228 HB2 -0.36 -0.01 0.02 -0.04 1.87 1.47 2qqoB1 LYS 228 HB3 -0.33 -0.00 0.12 -0.04 1.79 1.54 2qqoB1 LYS 228 HG2 -0.12 0.02 -0.33 -0.04 1.46 0.99 2qqoB1 LYS 228 HG3 -0.23 -0.03 -0.09 -0.04 1.46 1.07 2qqoB1 LYS 228 HD2 -0.35 -0.04 -0.06 -0.04 1.69 1.21 2qqoB1 LYS 228 HD3 -0.51 0.12 -0.06 -0.04 1.68 1.20 2qqoB1 LYS 228 HE2 -0.48 -0.02 -0.05 -0.04 2.99 2.39 2qqoB1 LYS 228 HE3 -0.62 -0.01 -0.06 -0.04 2.99 2.26 2qqoB1 TYR 229 H 0.17 0.56 0.28 -0.55 8.29 8.75 2qqoB1 TYR 229 HA -0.02 0.20 1.03 -0.75 4.56 5.02 2qqoB1 TYR 229 HB2 -0.12 -0.02 0.05 -0.04 3.06 2.93 2qqoB1 TYR 229 HB3 -0.38 0.07 -0.01 -0.04 2.98 2.62 2qqoB1 TYR 229 HD2 -0.23 0.12 -0.11 -0.04 7.15 6.89 2qqoB1 TYR 229 HE2 -0.20 -0.01 -0.11 -0.04 6.85 6.49 2qqoB1 CYS 230 H 0.27 0.34 0.22 -0.55 8.50 8.78 2qqoB1 CYS 230 HA 0.45 0.02 0.33 -0.75 4.58 4.63 2qqoB1 CYS 230 HB2 0.31 0.15 0.28 -0.04 2.97 3.67 2qqoB1 CYS 230 HB3 0.35 0.13 0.14 -0.04 2.97 3.56 2qqoB1 GLY 231 H 0.31 0.25 -0.18 -0.55 8.43 8.26 2qqoB1 GLY 231 HA2 0.54 0.07 0.32 -0.51 4.01 4.42 2qqoB1 GLY 231 HA3 0.36 0.03 0.63 -0.51 4.01 4.52 2qqoB1 THR 232 H 0.23 0.10 0.21 -0.55 8.28 8.27 2qqoB1 THR 232 HA 0.23 0.21 0.50 -0.75 4.39 4.57 2qqoB1 THR 232 HB 0.21 -0.08 0.04 -0.04 4.32 4.45 2qqoB1 THR 232 HG23 0.11 -0.01 -0.12 -0.04 1.22 1.16 2qqoB1 LYS 233 H 0.18 0.10 -0.01 -0.55 8.42 8.14 2qqoB1 LYS 233 HA 0.06 0.08 0.65 -0.75 4.32 4.35 2qqoB1 LYS 233 HB2 0.05 -0.09 0.09 -0.04 1.87 1.88 2qqoB1 LYS 233 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 2qqoB1 LYS 233 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2qqoB1 LYS 233 HG3 -0.02 0.11 -0.02 -0.04 1.46 1.49 2qqoB1 LYS 233 HD2 0.03 0.03 0.06 -0.04 1.69 1.76 2qqoB1 LYS 233 HD3 0.04 -0.07 -0.03 -0.04 1.68 1.58 2qqoB1 LYS 233 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2qqoB1 LYS 233 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2qqoB1 THR 234 H 0.01 0.10 0.13 -0.55 8.28 7.97 2qqoB1 THR 234 HA -0.24 0.07 0.42 -0.75 4.39 3.88 2qqoB1 THR 234 HB -0.03 -0.07 0.06 -0.04 4.32 4.24 2qqoB1 THR 234 HG23 0.03 0.09 -0.18 -0.04 1.22 1.12 2qqoB1 PRO 235 HA -0.55 0.02 0.51 -0.51 4.44 3.90 2qqoB1 PRO 235 HB2 -1.01 0.03 -0.09 -0.04 2.28 1.17 2qqoB1 PRO 235 HB3 -1.67 0.03 -0.00 -0.04 2.02 0.33 2qqoB1 PRO 235 HG2 -2.15 -0.01 -0.04 -0.04 2.03 -0.22 2qqoB1 PRO 235 HG3 -1.84 0.05 -0.02 -0.04 2.03 0.17 2qqoB1 PRO 235 HD2 -1.20 0.02 0.08 -0.04 3.68 2.55 2qqoB1 PRO 235 HD3 -1.84 0.23 0.15 -0.04 3.65 2.15 2qqoB1 SER 236 H -0.18 0.06 0.10 -0.55 8.46 7.89 2qqoB1 SER 236 HA -0.05 0.10 0.49 -0.75 4.49 4.27 2qqoB1 SER 236 HB2 -0.03 -0.04 0.16 -0.04 3.95 4.00 2qqoB1 SER 236 HB3 -0.05 -0.04 0.10 -0.04 3.93 3.90 2qqoB1 GLU 237 H 0.00 0.03 0.17 -0.55 8.60 8.26 2qqoB1 GLU 237 HA 0.06 0.19 0.48 -0.75 4.29 4.26 2qqoB1 GLU 237 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 2qqoB1 GLU 237 HB3 0.02 -0.04 0.15 -0.04 1.99 2.08 2qqoB1 GLU 237 HG2 0.04 0.01 -0.37 -0.04 2.34 1.98 2qqoB1 GLU 237 HG3 0.05 0.04 -0.10 -0.04 2.34 2.28 2qqoB1 LEU 238 H 0.07 0.54 0.37 -0.55 8.37 8.80 2qqoB1 LEU 238 HA 0.14 0.19 0.93 -0.75 4.35 4.86 2qqoB1 LEU 238 HB2 0.12 -0.05 0.10 -0.04 1.64 1.76 2qqoB1 LEU 238 HB3 0.28 -0.03 -0.05 -0.04 1.64 1.80 2qqoB1 LEU 238 HG 0.04 0.16 -0.31 -0.04 1.64 1.50 2qqoB1 LEU 238 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.83 2qqoB1 LEU 238 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 2qqoB1 ARG 239 H 0.18 0.27 0.09 -0.55 8.46 8.45 2qqoB1 ARG 239 HA -0.01 0.34 0.95 -0.75 4.34 4.86 2qqoB1 ARG 239 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 2qqoB1 ARG 239 HB3 -0.06 -0.02 -0.05 -0.04 1.80 1.64 2qqoB1 ARG 239 HG2 0.01 0.01 -0.08 -0.04 1.67 1.58 2qqoB1 ARG 239 HG3 0.03 -0.02 -0.32 -0.04 1.67 1.31 2qqoB1 ARG 239 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 2qqoB1 ARG 239 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2qqoB1 SER 240 H -0.12 0.63 0.25 -0.55 8.46 8.67 2qqoB1 SER 240 HA -1.00 0.19 0.91 -0.75 4.49 3.83 2qqoB1 SER 240 HB2 -0.14 0.08 -0.02 -0.04 3.95 3.82 2qqoB1 SER 240 HB3 -0.10 0.03 0.09 -0.04 3.93 3.91 2qqoB1 SER 241 H -0.40 0.21 0.16 -0.55 8.46 7.89 2qqoB1 SER 241 HA -0.16 0.32 0.88 -0.75 4.49 4.77 2qqoB1 SER 241 HB2 -0.14 0.04 0.17 -0.04 3.95 3.97 2qqoB1 SER 241 HB3 -0.18 0.05 -0.04 -0.04 3.93 3.72 2qqoB1 THR 242 H -0.14 0.08 -0.08 -0.55 8.28 7.59 2qqoB1 THR 242 HA -0.04 0.12 0.61 -0.75 4.39 4.32 2qqoB1 THR 242 HB 0.01 0.09 0.07 -0.04 4.32 4.45 2qqoB1 THR 242 HG23 0.04 0.02 0.04 -0.04 1.22 1.27 2qqoB1 GLY 243 H -0.05 0.06 -0.23 -0.55 8.43 7.66 2qqoB1 GLY 243 HA2 -0.03 0.13 0.22 -0.51 4.01 3.82 2qqoB1 GLY 243 HA3 -0.02 0.18 0.65 -0.51 4.01 4.32 2qqoB1 ILE 244 H 0.00 0.07 -0.35 -0.55 8.25 7.42 2qqoB1 ILE 244 HA 0.01 0.39 0.79 -0.75 4.18 4.61 2qqoB1 ILE 244 HB 0.01 0.09 -0.22 -0.04 1.89 1.74 2qqoB1 ILE 244 HG12 0.05 -0.00 -0.37 -0.04 1.49 1.12 2qqoB1 ILE 244 HG13 0.03 0.12 -0.06 -0.04 1.21 1.25 2qqoB1 ILE 244 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2qqoB1 ILE 244 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.60 2qqoB1 LEU 245 H 0.02 0.62 0.28 -0.55 8.37 8.75 2qqoB1 LEU 245 HA 0.12 0.21 0.87 -0.75 4.35 4.79 2qqoB1 LEU 245 HB2 0.06 -0.07 -0.07 -0.04 1.64 1.52 2qqoB1 LEU 245 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2qqoB1 LEU 245 HG 0.09 0.03 -0.17 -0.04 1.64 1.55 2qqoB1 LEU 245 HD13 0.19 0.06 0.04 -0.04 0.93 1.18 2qqoB1 LEU 245 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.78 2qqoB1 SER 246 H 0.20 0.50 0.36 -0.55 8.46 8.97 2qqoB1 SER 246 HA 0.16 0.27 1.23 -0.75 4.49 5.40 2qqoB1 SER 246 HB2 0.26 0.01 0.08 -0.04 3.95 4.25 2qqoB1 SER 246 HB3 0.18 -0.03 0.01 -0.04 3.93 4.05 2qqoB1 LEU 247 H 0.28 0.73 0.43 -0.55 8.37 9.26 2qqoB1 LEU 247 HA 0.28 0.35 1.05 -0.75 4.35 5.28 2qqoB1 LEU 247 HB2 0.42 -0.09 0.11 -0.04 1.64 2.04 2qqoB1 LEU 247 HB3 0.22 0.04 0.00 -0.04 1.64 1.86 2qqoB1 LEU 247 HG 0.13 -0.02 -0.17 -0.04 1.64 1.54 2qqoB1 LEU 247 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 2qqoB1 LEU 247 HD23 0.13 0.05 -0.21 -0.04 0.89 0.82 2qqoB1 THR 248 H 0.43 0.39 0.22 -0.55 8.28 8.77 2qqoB1 THR 248 HA 0.26 0.37 1.20 -0.75 4.39 5.47 2qqoB1 THR 248 HB 0.33 0.05 -0.07 -0.04 4.32 4.59 2qqoB1 THR 248 HG23 0.20 -0.01 -0.10 -0.04 1.22 1.26 2qqoB1 PHE 249 H 0.32 0.57 0.22 -0.55 8.34 8.90 2qqoB1 PHE 249 HA 0.07 0.21 0.88 -0.75 4.62 5.03 2qqoB1 PHE 249 HB2 0.42 -0.02 -0.00 -0.04 3.15 3.51 2qqoB1 PHE 249 HB3 0.23 -0.08 0.17 -0.04 3.06 3.34 2qqoB1 PHE 249 HD2 0.11 0.09 0.03 -0.04 7.28 7.46 2qqoB1 PHE 249 HE2 -0.18 -0.00 -0.03 -0.04 7.38 7.12 2qqoB1 PHE 249 HZ -1.10 -0.04 -0.02 -0.04 7.32 6.12 2qqoB1 HIS 250 H -0.28 0.76 0.39 -0.55 8.41 8.74 2qqoB1 HIS 250 HA -0.48 0.30 1.03 -0.75 4.63 4.72 2qqoB1 HIS 250 HB2 -0.73 -0.03 -0.02 -0.04 3.26 2.44 2qqoB1 HIS 250 HB3 -2.41 -0.10 0.15 -0.04 3.20 0.79 2qqoB1 HIS 250 HD2 -1.03 0.13 -0.20 -0.04 6.97 5.82 2qqoB1 HIS 250 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.57 2qqoB1 THR 251 H -0.83 0.62 0.30 -0.55 8.28 7.82 2qqoB1 THR 251 HA -0.40 0.12 0.79 -0.75 4.39 4.15 2qqoB1 THR 251 HB -0.06 0.03 0.16 -0.04 4.32 4.40 2qqoB1 THR 251 HG23 -1.07 0.01 -0.14 -0.04 1.22 -0.01 2qqoB1 ASP 252 H -0.06 0.16 0.10 -0.55 8.40 8.05 2qqoB1 ASP 252 HA -0.09 0.20 0.78 -0.75 4.63 4.76 2qqoB1 ASP 252 HB2 0.11 -0.11 0.24 -0.04 2.71 2.91 2qqoB1 ASP 252 HB3 0.16 0.26 0.13 -0.04 2.70 3.22 2qqoB1 MET 253 H 0.01 0.15 0.18 -0.55 8.47 8.25 2qqoB1 MET 253 HA -0.05 0.06 0.29 -0.75 4.52 4.07 2qqoB1 MET 253 HB2 -0.07 0.01 0.01 -0.04 2.15 2.06 2qqoB1 MET 253 HB3 -0.02 0.02 0.14 -0.04 2.03 2.13 2qqoB1 MET 253 HG2 -0.03 -0.07 0.13 -0.04 2.63 2.62 2qqoB1 MET 253 HG3 -0.03 0.01 0.02 -0.04 2.56 2.51 2qqoB1 MET 253 HE3 0.06 -0.01 0.13 -0.04 2.10 2.24 2qqoB1 ALA 254 H -0.13 0.16 -0.17 -0.55 8.40 7.72 2qqoB1 ALA 254 HA -0.76 0.15 0.79 -0.75 4.34 3.77 2qqoB1 ALA 254 HB3 -0.18 -0.00 -0.08 -0.04 1.41 1.10 2qqoB1 VAL 255 H -0.20 0.09 0.09 -0.55 8.24 7.67 2qqoB1 VAL 255 HA 0.00 -0.02 0.43 -0.75 4.13 3.79 2qqoB1 VAL 255 HB -0.07 0.12 0.22 -0.04 2.12 2.35 2qqoB1 VAL 255 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.79 2qqoB1 VAL 255 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.61 2qqoB1 ALA 256 H -0.02 0.20 0.19 -0.55 8.40 8.23 2qqoB1 ALA 256 HA -0.47 0.13 0.81 -0.75 4.34 4.05 2qqoB1 ALA 256 HB3 -0.49 0.02 -0.06 -0.04 1.41 0.85 2qqoB1 LYS 257 H -1.26 0.16 0.15 -0.55 8.42 6.92 2qqoB1 LYS 257 HA -0.13 0.19 0.75 -0.75 4.32 4.37 2qqoB1 LYS 257 HB2 0.15 0.15 -0.02 -0.04 1.87 2.11 2qqoB1 LYS 257 HB3 0.03 -0.08 0.05 -0.04 1.79 1.75 2qqoB1 LYS 257 HG2 -0.02 -0.10 -0.55 -0.04 1.46 0.75 2qqoB1 LYS 257 HG3 0.04 -0.01 -0.51 -0.04 1.46 0.93 2qqoB1 LYS 257 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2qqoB1 LYS 257 HD3 -0.05 0.15 0.00 -0.04 1.68 1.74 2qqoB1 LYS 257 HE2 -0.06 -0.08 -0.14 -0.04 2.99 2.68 2qqoB1 LYS 257 HE3 -0.07 -0.01 -0.09 -0.04 2.99 2.79 2qqoB1 ASP 258 H 0.04 0.14 0.13 -0.55 8.40 8.16 2qqoB1 ASP 258 HA -0.01 0.11 0.27 -0.75 4.63 4.26 2qqoB1 ASP 258 HB2 0.10 0.00 0.05 -0.04 2.71 2.83 2qqoB1 ASP 258 HB3 0.10 0.04 -0.07 -0.04 2.70 2.72 2qqoB1 GLY 259 H 0.27 0.40 -0.02 -0.55 8.43 8.54 2qqoB1 GLY 259 HA2 0.29 -0.01 0.24 -0.51 4.01 4.02 2qqoB1 GLY 259 HA3 0.33 0.13 0.62 -0.51 4.01 4.58 2qqoB1 PHE 260 H -0.28 0.16 0.21 -0.55 8.34 7.88 2qqoB1 PHE 260 HA -0.12 0.22 0.72 -0.75 4.62 4.69 2qqoB1 PHE 260 HB2 0.23 0.17 0.06 -0.04 3.15 3.57 2qqoB1 PHE 260 HB3 -0.20 -0.09 -0.28 -0.04 3.06 2.45 2qqoB1 PHE 260 HD2 -0.38 -0.00 -0.21 -0.04 7.28 6.64 2qqoB1 PHE 260 HE2 -0.78 0.01 -0.26 -0.04 7.38 6.32 2qqoB1 PHE 260 HZ -0.45 0.05 -0.29 -0.04 7.32 6.58 2qqoB1 SER 261 H -0.09 0.47 0.33 -0.55 8.46 8.62 2qqoB1 SER 261 HA -0.61 0.24 0.84 -0.75 4.49 4.20 2qqoB1 SER 261 HB2 -1.44 0.02 -0.07 -0.04 3.95 2.42 2qqoB1 SER 261 HB3 -0.31 -0.11 0.11 -0.04 3.93 3.58 2qqoB1 ALA 262 H -0.30 0.81 0.41 -0.55 8.40 8.78 2qqoB1 ALA 262 HA -0.28 0.04 1.09 -0.75 4.34 4.44 2qqoB1 ALA 262 HB3 -0.82 0.01 -0.06 -0.04 1.41 0.50 2qqoB1 ARG 263 H -0.22 0.72 0.41 -0.55 8.46 8.82 2qqoB1 ARG 263 HA -0.30 0.26 1.08 -0.75 4.34 4.63 2qqoB1 ARG 263 HB2 -0.10 -0.04 0.13 -0.04 1.90 1.85 2qqoB1 ARG 263 HB3 -0.41 0.05 0.08 -0.04 1.80 1.48 2qqoB1 ARG 263 HG2 -0.11 -0.09 -0.18 -0.04 1.67 1.25 2qqoB1 ARG 263 HG3 -0.04 -0.01 -0.04 -0.04 1.67 1.53 2qqoB1 ARG 263 HD2 -0.18 0.02 -0.00 -0.04 3.22 3.02 2qqoB1 ARG 263 HD3 -0.19 0.10 0.02 -0.04 3.22 3.11 2qqoB1 TYR 264 H -0.51 0.44 0.24 -0.55 8.29 7.91 2qqoB1 TYR 264 HA -0.25 0.38 1.13 -0.75 4.56 5.06 2qqoB1 TYR 264 HB2 -0.15 0.05 -0.05 -0.04 3.06 2.86 2qqoB1 TYR 264 HB3 -0.28 -0.07 -0.16 -0.04 2.98 2.43 2qqoB1 TYR 264 HD2 -0.26 0.02 -0.42 -0.04 7.15 6.45 2qqoB1 TYR 264 HE2 -0.12 0.10 -0.29 -0.04 6.85 6.50 2qqoB1 TYR 265 H 0.12 0.63 0.40 -0.55 8.29 8.89 2qqoB1 TYR 265 HA -0.15 0.25 1.08 -0.75 4.56 4.99 2qqoB1 TYR 265 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.05 2qqoB1 TYR 265 HB3 -0.04 0.01 0.07 -0.04 2.98 2.97 2qqoB1 TYR 265 HD2 -0.07 0.05 -0.03 -0.04 7.15 7.07 2qqoB1 TYR 265 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 2qqoB1 LEU 266 H 0.09 0.63 0.32 -0.55 8.37 8.87 2qqoB1 LEU 266 HA 0.10 0.24 0.96 -0.75 4.35 4.90 2qqoB1 LEU 266 HB2 0.09 -0.05 0.27 -0.04 1.64 1.90 2qqoB1 LEU 266 HB3 0.08 -0.06 0.01 -0.04 1.64 1.63 2qqoB1 LEU 266 HG 0.28 0.08 -0.24 -0.04 1.64 1.73 2qqoB1 LEU 266 HD13 0.16 -0.05 -0.27 -0.04 0.93 0.72 2qqoB1 LEU 266 HD23 0.14 0.01 -0.26 -0.04 0.89 0.74 2qqoB1 VAL 267 H 0.06 0.58 0.26 -0.55 8.24 8.59 2qqoB1 VAL 267 HA 0.08 0.11 0.80 -0.75 4.13 4.37 2qqoB1 VAL 267 HB 0.09 0.04 0.08 -0.04 2.12 2.28 2qqoB1 VAL 267 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.93 2qqoB1 VAL 267 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 2qqoB1 HIS 268 H 0.10 0.11 0.12 -0.55 8.41 8.19 2qqoB1 HIS 268 HA -0.01 0.02 0.01 -0.75 4.63 3.90 2qqoB1 HIS 268 HB2 -0.00 0.20 0.68 -0.04 3.26 4.10 2qqoB1 HIS 268 HB3 -0.01 0.00 0.20 -0.04 3.20 3.35 2qqoB1 HIS 268 HD2 -0.01 -0.11 -0.29 -0.04 6.97 6.51 2qqoB1 HIS 268 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 2qqoB1 GLN 276 HA 0.02 -0.02 0.19 -0.75 4.36 3.79 2qqoB1 GLN 276 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 2qqoB1 GLN 276 HB3 0.01 0.00 -0.03 -0.04 2.02 1.97 2qqoB1 GLN 276 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 2qqoB1 GLN 276 HG3 0.01 -0.01 0.03 -0.04 2.39 2.39 2qqoB1 GLN 276 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2qqoB1 GLN 276 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2qqoB1 CYS 277 H 0.02 0.17 -0.02 -0.55 8.50 8.11 2qqoB1 CYS 277 HA 0.03 0.15 0.62 -0.75 4.58 4.62 2qqoB1 CYS 277 HB2 0.02 0.01 -0.02 -0.04 2.97 2.94 2qqoB1 CYS 277 HB3 0.02 0.02 0.12 -0.04 2.97 3.09 2qqoB1 ASN 278 H 0.05 0.38 -0.13 -0.55 8.53 8.28 2qqoB1 ASN 278 HA 0.10 0.12 0.72 -0.75 4.76 4.94 2qqoB1 ASN 278 HB2 0.00 -0.04 0.01 -0.04 2.88 2.81 2qqoB1 ASN 278 HB3 0.02 0.02 -0.39 -0.04 2.79 2.40 2qqoB1 ASN 278 HD21 0.02 -0.00 -0.09 -0.04 7.03 6.91 2qqoB1 ASN 278 HD22 0.00 -0.03 -0.10 -0.04 7.74 7.57 2qqoB1 VAL 279 H 0.09 0.43 0.18 -0.55 8.24 8.39 2qqoB1 VAL 279 HA 0.11 0.10 0.49 -0.75 4.13 4.08 2qqoB1 VAL 279 HB 0.03 0.10 0.17 -0.04 2.12 2.38 2qqoB1 VAL 279 HG13 0.01 0.04 -0.03 -0.04 0.97 0.96 2qqoB1 VAL 279 HG23 0.04 -0.01 0.09 -0.04 0.95 1.02 2qqoB1 PRO 280 HA -0.62 0.25 0.76 -0.51 4.44 4.33 2qqoB1 PRO 280 HB2 -0.15 -0.09 0.05 -0.04 2.28 2.06 2qqoB1 PRO 280 HB3 -0.44 -0.04 0.14 -0.04 2.02 1.64 2qqoB1 PRO 280 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2qqoB1 PRO 280 HG3 0.18 0.07 0.09 -0.04 2.03 2.33 2qqoB1 PRO 280 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 2qqoB1 PRO 280 HD3 0.16 0.23 0.28 -0.04 3.65 4.28 2qqoB1 LEU 281 H -0.28 0.50 0.35 -0.55 8.37 8.39 2qqoB1 LEU 281 HA -0.07 0.18 0.22 -0.75 4.35 3.93 2qqoB1 LEU 281 HB2 -0.12 -0.12 0.00 -0.04 1.64 1.36 2qqoB1 LEU 281 HB3 -0.07 0.06 -0.03 -0.04 1.64 1.56 2qqoB1 LEU 281 HG -0.09 0.02 -0.35 -0.04 1.64 1.18 2qqoB1 LEU 281 HD13 -0.04 0.02 -0.22 -0.04 0.93 0.66 2qqoB1 LEU 281 HD23 -0.03 0.00 -0.34 -0.04 0.89 0.49 2qqoB1 GLY 282 H -0.15 -0.18 0.05 -0.55 8.43 7.62 2qqoB1 GLY 282 HA2 -0.07 0.00 0.09 -0.51 4.01 3.53 2qqoB1 GLY 282 HA3 -0.05 0.24 0.77 -0.51 4.01 4.46 2qqoB1 MET 283 H -0.12 -0.07 0.19 -0.55 8.47 7.92 2qqoB1 MET 283 HA -0.06 0.26 0.63 -0.75 4.52 4.60 2qqoB1 MET 283 HB2 -0.10 -0.15 0.39 -0.04 2.15 2.25 2qqoB1 MET 283 HB3 -0.06 0.09 0.20 -0.04 2.03 2.22 2qqoB1 MET 283 HG2 -0.11 -0.18 0.03 -0.04 2.63 2.33 2qqoB1 MET 283 HG3 -0.09 0.06 -0.15 -0.04 2.56 2.33 2qqoB1 MET 283 HE3 -0.06 0.03 -0.16 -0.04 2.10 1.88 2qqoB1 GLU 284 H -0.06 -0.02 0.09 -0.55 8.60 8.06 2qqoB1 GLU 284 HA 0.00 0.24 0.45 -0.75 4.29 4.23 2qqoB1 GLU 284 HB2 0.03 -0.06 0.08 -0.04 2.09 2.09 2qqoB1 GLU 284 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2qqoB1 GLU 284 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.19 2qqoB1 GLU 284 HG3 0.07 0.24 -0.00 -0.04 2.34 2.60 2qqoB1 SER 285 H -0.03 -0.10 -0.23 -0.55 8.46 7.54 2qqoB1 SER 285 HA -0.01 0.15 0.31 -0.75 4.49 4.19 2qqoB1 SER 285 HB2 -0.02 0.08 0.04 -0.04 3.95 4.00 2qqoB1 SER 285 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 2qqoB1 GLY 286 H -0.03 0.26 -0.47 -0.55 8.43 7.65 2qqoB1 GLY 286 HA2 -0.02 0.15 0.26 -0.51 4.01 3.89 2qqoB1 GLY 286 HA3 -0.02 0.09 0.54 -0.51 4.01 4.12 2qqoB1 ARG 287 H -0.03 -0.08 -0.42 -0.55 8.46 7.38 2qqoB1 ARG 287 HA -0.01 0.06 0.45 -0.75 4.34 4.08 2qqoB1 ARG 287 HB2 -0.02 -0.05 -0.00 -0.04 1.90 1.78 2qqoB1 ARG 287 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 2qqoB1 ARG 287 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.64 2qqoB1 ARG 287 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.59 2qqoB1 ARG 287 HD2 -0.02 -0.06 -0.06 -0.04 3.22 3.05 2qqoB1 ARG 287 HD3 -0.03 0.09 -0.11 -0.04 3.22 3.13 2qqoB1 ILE 288 H -0.04 0.34 -0.10 -0.55 8.25 7.90 2qqoB1 ILE 288 HA -0.03 0.13 0.77 -0.75 4.18 4.30 2qqoB1 ILE 288 HB -0.05 -0.05 -0.23 -0.04 1.89 1.52 2qqoB1 ILE 288 HG12 -0.05 0.10 -0.12 -0.04 1.49 1.38 2qqoB1 ILE 288 HG13 -0.05 0.14 -0.28 -0.04 1.21 0.98 2qqoB1 ILE 288 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.62 2qqoB1 ILE 288 HD13 -0.08 -0.08 -0.31 -0.04 0.88 0.37 2qqoB1 ALA 289 H -0.03 0.15 0.02 -0.55 8.40 8.01 2qqoB1 ALA 289 HA -0.02 0.22 0.47 -0.75 4.34 4.25 2qqoB1 ALA 289 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 2qqoB1 ASN 290 H -0.02 0.18 0.20 -0.55 8.53 8.34 2qqoB1 ASN 290 HA -0.02 0.12 0.41 -0.75 4.76 4.51 2qqoB1 ASN 290 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.95 2qqoB1 ASN 290 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 2qqoB1 ASN 290 HD21 -0.01 0.03 0.06 -0.04 7.03 7.08 2qqoB1 ASN 290 HD22 -0.01 -0.01 0.07 -0.04 7.74 7.75 2qqoB1 GLU 291 H -0.02 0.02 -0.24 -0.55 8.60 7.81 2qqoB1 GLU 291 HA -0.01 0.13 0.40 -0.75 4.29 4.05 2qqoB1 GLU 291 HB2 -0.03 -0.05 0.03 -0.04 2.09 2.00 2qqoB1 GLU 291 HB3 -0.01 0.06 0.05 -0.04 1.99 2.04 2qqoB1 GLU 291 HG2 -0.04 0.07 0.02 -0.04 2.34 2.35 2qqoB1 GLU 291 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 2qqoB1 GLN 292 H -0.03 0.26 -0.43 -0.55 8.47 7.72 2qqoB1 GLN 292 HA -0.04 0.10 0.66 -0.75 4.36 4.32 2qqoB1 GLN 292 HB2 -0.05 0.13 0.01 -0.04 2.15 2.21 2qqoB1 GLN 292 HB3 -0.07 0.06 0.14 -0.04 2.02 2.10 2qqoB1 GLN 292 HG2 -0.09 0.05 0.03 -0.04 2.40 2.35 2qqoB1 GLN 292 HG3 -0.05 -0.16 -0.04 -0.04 2.39 2.10 2qqoB1 GLN 292 HE21 -0.04 -0.02 0.07 -0.04 6.97 6.93 2qqoB1 GLN 292 HE22 -0.09 0.74 0.30 -0.04 7.69 8.60 2qqoB1 ILE 293 H -0.03 0.33 -0.30 -0.55 8.25 7.70 2qqoB1 ILE 293 HA -0.06 0.20 0.91 -0.75 4.18 4.48 2qqoB1 ILE 293 HB -0.04 0.00 0.04 -0.04 1.89 1.85 2qqoB1 ILE 293 HG12 -0.06 -0.05 -0.19 -0.04 1.49 1.15 2qqoB1 ILE 293 HG13 -0.04 0.17 -0.13 -0.04 1.21 1.17 2qqoB1 ILE 293 HG23 -0.10 0.00 -0.10 -0.04 0.93 0.69 2qqoB1 ILE 293 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 2qqoB1 SER 294 H -0.08 0.76 0.40 -0.55 8.46 9.00 2qqoB1 SER 294 HA -0.06 0.07 0.54 -0.75 4.49 4.28 2qqoB1 SER 294 HB2 -0.01 -0.06 0.17 -0.04 3.95 4.01 2qqoB1 SER 294 HB3 -0.00 0.13 -0.15 -0.04 3.93 3.87 2qqoB1 ALA 295 H -0.08 0.33 0.23 -0.55 8.40 8.33 2qqoB1 ALA 295 HA -0.34 0.08 0.70 -0.75 4.34 4.02 2qqoB1 ALA 295 HB3 -0.34 0.01 0.13 -0.04 1.41 1.17 2qqoB1 SER 296 H -0.67 0.50 0.34 -0.55 8.46 8.09 2qqoB1 SER 296 HA -0.39 0.10 0.58 -0.75 4.49 4.03 2qqoB1 SER 296 HB2 -0.34 0.03 0.09 -0.04 3.95 3.69 2qqoB1 SER 296 HB3 -1.51 0.06 0.18 -0.04 3.93 2.62 2qqoB1 SER 297 H 0.09 0.28 0.02 -0.55 8.46 8.30 2qqoB1 SER 297 HA 0.03 0.17 0.40 -0.75 4.49 4.34 2qqoB1 SER 297 HB2 -0.01 0.05 0.18 -0.04 3.95 4.13 2qqoB1 SER 297 HB3 -0.03 0.17 -0.18 -0.04 3.93 3.85 2qqoB1 THR 298 H 0.05 0.29 0.14 -0.55 8.28 8.21 2qqoB1 THR 298 HA 0.07 0.38 0.64 -0.75 4.39 4.73 2qqoB1 THR 298 HB 0.28 0.01 -0.09 -0.04 4.32 4.48 2qqoB1 THR 298 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 2qqoB1 TYR 299 H 0.02 0.48 0.00 -0.55 8.29 8.24 2qqoB1 TYR 299 HA -0.14 0.09 0.27 -0.75 4.56 4.03 2qqoB1 TYR 299 HB2 -0.32 0.22 0.02 -0.04 3.06 2.93 2qqoB1 TYR 299 HB3 -0.03 -0.19 0.03 -0.04 2.98 2.75 2qqoB1 TYR 299 HD2 -0.12 0.12 0.04 -0.04 7.15 7.14 2qqoB1 TYR 299 HE2 -0.12 0.03 0.03 -0.04 6.85 6.75 2qqoB1 SER 300 H -0.74 0.18 0.20 -0.55 8.46 7.56 2qqoB1 SER 300 HA -0.15 0.15 0.30 -0.75 4.49 4.04 2qqoB1 SER 300 HB2 -0.19 0.03 0.09 -0.04 3.95 3.84 2qqoB1 SER 300 HB3 -0.24 0.03 0.16 -0.04 3.93 3.84 2qqoB1 ASP 301 H -0.35 0.03 -0.29 -0.55 8.40 7.25 2qqoB1 ASP 301 HA -0.04 0.21 0.61 -0.75 4.63 4.66 2qqoB1 ASP 301 HB2 0.08 0.06 0.12 -0.04 2.71 2.93 2qqoB1 ASP 301 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2qqoB1 GLY 302 H 0.05 0.42 -0.34 -0.55 8.43 8.02 2qqoB1 GLY 302 HA2 0.07 0.05 0.21 -0.51 4.01 3.83 2qqoB1 GLY 302 HA3 0.04 0.10 0.24 -0.51 4.01 3.88 2qqoB1 ARG 303 H 0.24 -0.01 -0.37 -0.55 8.46 7.76 2qqoB1 ARG 303 HA -0.05 0.23 0.73 -0.75 4.34 4.50 2qqoB1 ARG 303 HB2 0.26 -0.07 -0.09 -0.04 1.90 1.95 2qqoB1 ARG 303 HB3 -0.16 -0.02 0.08 -0.04 1.80 1.66 2qqoB1 ARG 303 HG2 0.09 0.39 -0.23 -0.04 1.67 1.87 2qqoB1 ARG 303 HG3 0.10 -0.07 -0.05 -0.04 1.67 1.62 2qqoB1 ARG 303 HD2 -0.01 0.09 -0.12 -0.04 3.22 3.14 2qqoB1 ARG 303 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 2qqoB1 TRP 304 H 0.28 0.03 -0.17 -0.55 7.97 7.56 2qqoB1 TRP 304 HA -0.01 0.42 0.88 -0.75 4.62 5.15 2qqoB1 TRP 304 HB2 -0.10 -0.10 0.16 -0.04 3.23 3.15 2qqoB1 TRP 304 HB3 -0.21 -0.01 0.17 -0.04 3.23 3.13 2qqoB1 TRP 304 HD1 0.06 -0.18 -0.25 -0.04 7.22 6.81 2qqoB1 TRP 304 HE1 -0.06 -0.04 -0.10 -0.04 10.20 9.97 2qqoB1 TRP 304 HE3 -0.15 0.08 -0.33 -0.04 7.59 7.14 2qqoB1 TRP 304 HZ2 -0.02 -0.10 -0.04 -0.04 7.44 7.24 2qqoB1 TRP 304 HZ3 -0.02 0.02 -0.24 -0.04 7.13 6.85 2qqoB1 TRP 304 HH2 0.13 -0.03 -0.21 -0.04 7.19 7.04 2qqoB1 THR 305 H 0.08 0.17 -0.20 -0.55 8.28 7.79 2qqoB1 THR 305 HA 0.24 0.11 0.31 -0.75 4.39 4.30 2qqoB1 THR 305 HB 0.10 0.02 0.07 -0.04 4.32 4.46 2qqoB1 THR 305 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 2qqoB1 PRO 306 HA 0.03 0.08 0.45 -0.51 4.44 4.50 2qqoB1 PRO 306 HB2 -0.03 0.14 -0.18 -0.04 2.28 2.17 2qqoB1 PRO 306 HB3 -0.21 0.12 -0.18 -0.04 2.02 1.71 2qqoB1 PRO 306 HG2 0.02 0.06 -0.02 -0.04 2.03 2.04 2qqoB1 PRO 306 HG3 0.00 0.07 -0.06 -0.04 2.03 1.99 2qqoB1 PRO 306 HD2 0.13 0.10 0.16 -0.04 3.68 4.04 2qqoB1 PRO 306 HD3 0.33 0.15 0.16 -0.04 3.65 4.24 2qqoB1 GLN 307 H 0.06 0.09 -0.32 -0.55 8.47 7.75 2qqoB1 GLN 307 HA -0.00 0.16 0.50 -0.75 4.36 4.27 2qqoB1 GLN 307 HB2 0.02 -0.03 0.00 -0.04 2.15 2.10 2qqoB1 GLN 307 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2qqoB1 GLN 307 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 2qqoB1 GLN 307 HG3 -0.01 0.04 0.10 -0.04 2.39 2.49 2qqoB1 GLN 307 HE21 -0.01 0.03 0.05 -0.04 6.97 7.01 2qqoB1 GLN 307 HE22 -0.01 0.46 0.18 -0.04 7.69 8.28 2qqoB1 GLN 308 H 0.08 0.40 -0.56 -0.55 8.47 7.85 2qqoB1 GLN 308 HA 0.01 0.12 0.71 -0.75 4.36 4.45 2qqoB1 GLN 308 HB2 0.04 0.17 -0.17 -0.04 2.15 2.15 2qqoB1 GLN 308 HB3 -0.05 0.17 0.01 -0.04 2.02 2.11 2qqoB1 GLN 308 HG2 -0.06 0.00 -0.01 -0.04 2.40 2.30 2qqoB1 GLN 308 HG3 -0.01 -0.16 -0.23 -0.04 2.39 1.95 2qqoB1 GLN 308 HE21 -0.36 0.31 0.04 -0.04 6.97 6.92 2qqoB1 GLN 308 HE22 -0.24 0.68 0.09 -0.04 7.69 8.17 2qqoB1 SER 309 H 0.05 0.30 -0.41 -0.55 8.46 7.85 2qqoB1 SER 309 HA 0.11 0.30 0.74 -0.75 4.49 4.89 2qqoB1 SER 309 HB2 0.06 -0.09 0.09 -0.04 3.95 3.97 2qqoB1 SER 309 HB3 0.12 -0.03 0.10 -0.04 3.93 4.08 2qqoB1 ARG 310 H 0.01 0.13 -0.47 -0.55 8.46 7.58 2qqoB1 ARG 310 HA -0.02 0.08 0.56 -0.75 4.34 4.20 2qqoB1 ARG 310 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.81 2qqoB1 ARG 310 HB3 -0.01 0.09 -0.20 -0.04 1.80 1.63 2qqoB1 ARG 310 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 2qqoB1 ARG 310 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.48 2qqoB1 ARG 310 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 2qqoB1 ARG 310 HD3 -0.01 0.19 0.08 -0.04 3.22 3.44 2qqoB1 LEU 311 H -0.03 0.29 0.16 -0.55 8.37 8.24 2qqoB1 LEU 311 HA -0.07 -0.01 0.19 -0.75 4.35 3.70 2qqoB1 LEU 311 HB2 -0.05 0.08 -0.25 -0.04 1.64 1.37 2qqoB1 LEU 311 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 2qqoB1 LEU 311 HG -0.46 0.02 -0.13 -0.04 1.64 1.02 2qqoB1 LEU 311 HD13 -0.07 0.00 -0.36 -0.04 0.93 0.45 2qqoB1 LEU 311 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.74 2qqoB1 HIS 312 H -0.22 0.11 0.08 -0.55 8.41 7.84 2qqoB1 HIS 312 HA 0.02 0.05 0.28 -0.75 4.63 4.23 2qqoB1 HIS 312 HB2 0.01 0.16 -0.06 -0.04 3.26 3.33 2qqoB1 HIS 312 HB3 0.01 -0.01 0.18 -0.04 3.20 3.33 2qqoB1 HIS 312 HD2 0.03 -0.02 -0.18 -0.04 6.97 6.76 2qqoB1 HIS 312 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 2qqoB1 GLY 313 H 0.03 0.22 -0.27 -0.55 8.43 7.87 2qqoB1 GLY 313 HA2 0.03 0.01 0.41 -0.51 4.01 3.94 2qqoB1 GLY 313 HA3 0.01 0.12 0.20 -0.51 4.01 3.83 2qqoB1 ASP 314 H -0.00 0.10 0.16 -0.55 8.40 8.11 2qqoB1 ASP 314 HA 0.00 0.15 0.33 -0.75 4.63 4.36 2qqoB1 ASP 314 HB2 -0.01 -0.03 0.12 -0.04 2.71 2.75 2qqoB1 ASP 314 HB3 0.00 0.04 0.11 -0.04 2.70 2.80 2qqoB1 ASP 315 H -0.05 0.13 -0.25 -0.55 8.40 7.68 2qqoB1 ASP 315 HA -0.11 0.11 0.83 -0.75 4.63 4.70 2qqoB1 ASP 315 HB2 -0.07 -0.04 -0.04 -0.04 2.71 2.53 2qqoB1 ASP 315 HB3 -0.08 0.02 0.15 -0.04 2.70 2.74 2qqoB1 ASN 316 H -0.17 0.18 0.07 -0.55 8.53 8.07 2qqoB1 ASN 316 HA -0.33 -0.04 0.23 -0.75 4.76 3.88 2qqoB1 ASN 316 HB2 -0.77 0.28 -0.12 -0.04 2.88 2.23 2qqoB1 ASN 316 HB3 -1.97 -0.11 0.21 -0.04 2.79 0.87 2qqoB1 ASN 316 HD21 -0.43 -0.18 0.05 -0.04 7.03 6.43 2qqoB1 ASN 316 HD22 -1.10 0.37 0.05 -0.04 7.74 7.02 2qqoB1 GLY 317 H -0.42 0.22 0.22 -0.55 8.43 7.91 2qqoB1 GLY 317 HA2 0.08 0.47 0.37 -0.51 4.01 4.42 2qqoB1 GLY 317 HA3 0.20 -0.09 0.15 -0.51 4.01 3.76 2qqoB1 TRP 318 H 0.33 0.62 0.16 -0.55 7.97 8.54 2qqoB1 TRP 318 HA 0.14 0.28 0.58 -0.75 4.62 4.86 2qqoB1 TRP 318 HB2 0.03 0.02 -0.05 -0.04 3.23 3.18 2qqoB1 TRP 318 HB3 0.02 -0.01 0.08 -0.04 3.23 3.28 2qqoB1 TRP 318 HD1 0.03 -0.09 -0.25 -0.04 7.22 6.88 2qqoB1 TRP 318 HE1 -0.04 0.27 0.11 -0.04 10.20 10.50 2qqoB1 TRP 318 HE3 -0.02 -0.02 -0.16 -0.04 7.59 7.34 2qqoB1 TRP 318 HZ2 -0.14 -0.07 -0.01 -0.04 7.44 7.18 2qqoB1 TRP 318 HZ3 -0.06 0.00 -0.17 -0.04 7.13 6.86 2qqoB1 TRP 318 HH2 -0.11 -0.09 -0.23 -0.04 7.19 6.71 2qqoB1 THR 319 H -0.43 0.62 0.25 -0.55 8.28 8.16 2qqoB1 THR 319 HA -1.11 0.18 0.54 -0.75 4.39 3.25 2qqoB1 THR 319 HB -0.52 -0.15 0.09 -0.04 4.32 3.71 2qqoB1 THR 319 HG23 -0.84 0.06 -0.06 -0.04 1.22 0.33 2qqoB1 PRO 320 HA -0.22 0.22 0.25 -0.51 4.44 4.18 2qqoB1 PRO 320 HB2 -0.19 -0.04 -0.04 -0.04 2.28 1.97 2qqoB1 PRO 320 HB3 -0.14 0.03 0.00 -0.04 2.02 1.88 2qqoB1 PRO 320 HG2 -0.49 -0.01 -0.40 -0.04 2.03 1.09 2qqoB1 PRO 320 HG3 -0.47 0.04 -0.05 -0.04 2.03 1.51 2qqoB1 PRO 320 HD2 -0.88 0.17 0.09 -0.04 3.68 3.02 2qqoB1 PRO 320 HD3 -1.54 0.15 -0.05 -0.04 3.65 2.17 2qqoB1 ASN 321 H -0.07 0.10 -0.13 -0.55 8.53 7.88 2qqoB1 ASN 321 HA -0.03 0.02 0.23 -0.75 4.76 4.22 2qqoB1 ASN 321 HB2 -0.04 0.03 0.05 -0.04 2.88 2.88 2qqoB1 ASN 321 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.74 2qqoB1 ASN 321 HD21 -0.05 0.00 -0.03 -0.04 7.03 6.91 2qqoB1 ASN 321 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.66 2qqoB1 LEU 322 H -0.11 0.15 -0.06 -0.55 8.37 7.80 2qqoB1 LEU 322 HA -0.11 0.17 0.72 -0.75 4.35 4.37 2qqoB1 LEU 322 HB2 -0.06 -0.05 -0.04 -0.04 1.64 1.45 2qqoB1 LEU 322 HB3 -0.06 0.05 -0.22 -0.04 1.64 1.37 2qqoB1 LEU 322 HG -0.04 0.05 -0.11 -0.04 1.64 1.49 2qqoB1 LEU 322 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.80 2qqoB1 LEU 322 HD23 -0.04 0.00 -0.00 -0.04 0.89 0.81 2qqoB1 ASP 323 H -0.21 0.17 0.04 -0.55 8.40 7.85 2qqoB1 ASP 323 HA -0.55 0.07 0.44 -0.75 4.63 3.84 2qqoB1 ASP 323 HB2 -0.18 0.01 0.15 -0.04 2.71 2.65 2qqoB1 ASP 323 HB3 -0.77 0.03 -0.06 -0.04 2.70 1.87 2qqoB1 SER 324 H -0.26 0.26 0.26 -0.55 8.46 8.17 2qqoB1 SER 324 HA 0.33 0.17 0.48 -0.75 4.49 4.72 2qqoB1 SER 324 HB2 0.10 -0.04 0.16 -0.04 3.95 4.13 2qqoB1 SER 324 HB3 0.04 0.09 -0.15 -0.04 3.93 3.88 2qqoB1 ASN 325 H 0.21 0.15 0.13 -0.55 8.53 8.47 2qqoB1 ASN 325 HA 0.28 0.50 0.91 -0.75 4.76 5.70 2qqoB1 ASN 325 HB2 0.18 0.04 0.27 -0.04 2.88 3.33 2qqoB1 ASN 325 HB3 0.24 0.07 0.16 -0.04 2.79 3.21 2qqoB1 ASN 325 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.03 2qqoB1 ASN 325 HD22 0.11 0.02 0.04 -0.04 7.74 7.86 2qqoB1 LYS 326 H 0.09 -0.03 -0.33 -0.55 8.42 7.59 2qqoB1 LYS 326 HA 0.09 0.22 0.67 -0.75 4.32 4.55 2qqoB1 LYS 326 HB2 0.04 -0.03 -0.04 -0.04 1.87 1.80 2qqoB1 LYS 326 HB3 0.05 0.04 0.09 -0.04 1.79 1.93 2qqoB1 LYS 326 HG2 0.06 0.07 -0.07 -0.04 1.46 1.48 2qqoB1 LYS 326 HG3 0.08 -0.15 -0.10 -0.04 1.46 1.25 2qqoB1 LYS 326 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2qqoB1 LYS 326 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2qqoB1 LYS 326 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 2qqoB1 LYS 326 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 2qqoB1 GLU 327 H 0.08 0.13 -0.22 -0.55 8.60 8.05 2qqoB1 GLU 327 HA -0.02 0.14 0.75 -0.75 4.29 4.40 2qqoB1 GLU 327 HB2 0.12 0.08 0.02 -0.04 2.09 2.26 2qqoB1 GLU 327 HB3 0.24 -0.04 0.09 -0.04 1.99 2.23 2qqoB1 GLU 327 HG2 -0.03 -0.12 -0.06 -0.04 2.34 2.09 2qqoB1 GLU 327 HG3 -0.10 0.04 0.02 -0.04 2.34 2.26 2qqoB1 TYR 328 H -0.25 0.10 0.26 -0.55 8.29 7.85 2qqoB1 TYR 328 HA -0.04 0.37 0.74 -0.75 4.56 4.87 2qqoB1 TYR 328 HB2 -0.17 0.02 -0.10 -0.04 3.06 2.77 2qqoB1 TYR 328 HB3 -0.10 0.11 -0.25 -0.04 2.98 2.71 2qqoB1 TYR 328 HD2 -0.17 0.06 -0.37 -0.04 7.15 6.63 2qqoB1 TYR 328 HE2 -0.16 0.04 -0.14 -0.04 6.85 6.56 2qqoB1 LEU 329 H -0.27 0.54 0.34 -0.55 8.37 8.44 2qqoB1 LEU 329 HA -0.81 0.16 1.01 -0.75 4.35 3.95 2qqoB1 LEU 329 HB2 -1.55 -0.02 0.12 -0.04 1.64 0.15 2qqoB1 LEU 329 HB3 -0.43 -0.04 0.21 -0.04 1.64 1.34 2qqoB1 LEU 329 HG -0.33 0.05 -0.18 -0.04 1.64 1.14 2qqoB1 LEU 329 HD13 -0.77 0.07 0.11 -0.04 0.93 0.30 2qqoB1 LEU 329 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 2qqoB1 GLN 330 H -0.20 0.70 0.24 -0.55 8.47 8.67 2qqoB1 GLN 330 HA -0.01 0.34 1.09 -0.75 4.36 5.03 2qqoB1 GLN 330 HB2 0.13 -0.07 -0.21 -0.04 2.15 1.97 2qqoB1 GLN 330 HB3 0.08 -0.05 -0.13 -0.04 2.02 1.88 2qqoB1 GLN 330 HG2 0.19 0.01 -0.45 -0.04 2.40 2.11 2qqoB1 GLN 330 HG3 0.22 0.06 -0.16 -0.04 2.39 2.47 2qqoB1 GLN 330 HE21 0.22 0.03 -0.13 -0.04 6.97 7.05 2qqoB1 GLN 330 HE22 0.32 0.03 -0.20 -0.04 7.69 7.79 2qqoB1 VAL 331 H 0.02 0.68 0.38 -0.55 8.24 8.77 2qqoB1 VAL 331 HA -0.03 0.38 1.03 -0.75 4.13 4.76 2qqoB1 VAL 331 HB -0.05 -0.09 0.09 -0.04 2.12 2.03 2qqoB1 VAL 331 HG13 -0.07 -0.01 -0.30 -0.04 0.97 0.55 2qqoB1 VAL 331 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.63 2qqoB1 ASP 332 H -0.06 0.81 0.26 -0.55 8.40 8.86 2qqoB1 ASP 332 HA -0.49 0.09 0.94 -0.75 4.63 4.41 2qqoB1 ASP 332 HB2 -0.10 0.00 0.06 -0.04 2.71 2.63 2qqoB1 ASP 332 HB3 -0.15 0.05 0.24 -0.04 2.70 2.80 2qqoB1 LEU 333 H -0.28 0.77 0.25 -0.55 8.37 8.56 2qqoB1 LEU 333 HA -0.10 0.08 0.59 -0.75 4.35 4.16 2qqoB1 LEU 333 HB2 -0.12 0.16 0.18 -0.04 1.64 1.82 2qqoB1 LEU 333 HB3 -0.04 -0.05 0.15 -0.04 1.64 1.66 2qqoB1 LEU 333 HG -0.10 0.04 -0.06 -0.04 1.64 1.49 2qqoB1 LEU 333 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 2qqoB1 LEU 333 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.64 2qqoB1 ARG 334 H -0.41 0.03 -0.34 -0.55 8.46 7.19 2qqoB1 ARG 334 HA -0.42 0.03 0.27 -0.75 4.34 3.47 2qqoB1 ARG 334 HB2 -0.35 0.16 0.12 -0.04 1.90 1.78 2qqoB1 ARG 334 HB3 -0.67 -0.06 -0.00 -0.04 1.80 1.02 2qqoB1 ARG 334 HG2 -0.17 0.07 -0.43 -0.04 1.67 1.11 2qqoB1 ARG 334 HG3 -0.11 0.01 -0.11 -0.04 1.67 1.42 2qqoB1 ARG 334 HD2 -0.22 -0.02 -0.06 -0.04 3.22 2.87 2qqoB1 ARG 334 HD3 -0.23 -0.01 -0.06 -0.04 3.22 2.88 2qqoB1 PHE 335 H -0.01 0.53 -0.57 -0.55 8.34 7.73 2qqoB1 PHE 335 HA -0.06 0.14 0.83 -0.75 4.62 4.77 2qqoB1 PHE 335 HB2 -0.05 0.05 0.01 -0.04 3.15 3.12 2qqoB1 PHE 335 HB3 -0.04 -0.07 0.12 -0.04 3.06 3.03 2qqoB1 PHE 335 HD2 -0.04 0.07 0.06 -0.04 7.28 7.34 2qqoB1 PHE 335 HE2 -0.02 -0.06 -0.04 -0.04 7.38 7.23 2qqoB1 PHE 335 HZ -0.01 -0.04 -0.17 -0.04 7.32 7.06 2qqoB1 LEU 336 H 0.10 0.09 0.10 -0.55 8.37 8.12 2qqoB1 LEU 336 HA -0.00 0.19 0.40 -0.75 4.35 4.19 2qqoB1 LEU 336 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 2qqoB1 LEU 336 HB3 0.03 -0.07 0.10 -0.04 1.64 1.65 2qqoB1 LEU 336 HG 0.00 -0.01 -0.16 -0.04 1.64 1.43 2qqoB1 LEU 336 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.73 2qqoB1 LEU 336 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2qqoB1 THR 337 H -0.01 0.80 0.48 -0.55 8.28 9.00 2qqoB1 THR 337 HA 0.00 0.02 0.96 -0.75 4.39 4.61 2qqoB1 THR 337 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 2qqoB1 THR 337 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 2qqoB1 MET 338 H -0.00 0.45 0.30 -0.55 8.47 8.67 2qqoB1 MET 338 HA -0.00 0.20 0.82 -0.75 4.52 4.78 2qqoB1 MET 338 HB2 0.01 -0.12 0.15 -0.04 2.15 2.15 2qqoB1 MET 338 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 2qqoB1 MET 338 HG2 0.00 -0.08 -0.15 -0.04 2.63 2.36 2qqoB1 MET 338 HG3 0.00 0.02 -0.15 -0.04 2.56 2.40 2qqoB1 MET 338 HE3 0.01 0.03 -0.17 -0.04 2.10 1.93 2qqoB1 LEU 339 H -0.01 0.70 0.43 -0.55 8.37 8.94 2qqoB1 LEU 339 HA 0.00 0.22 0.95 -0.75 4.35 4.77 2qqoB1 LEU 339 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.56 2qqoB1 LEU 339 HB3 -0.05 -0.00 0.19 -0.04 1.64 1.74 2qqoB1 LEU 339 HG -0.05 -0.04 -0.15 -0.04 1.64 1.35 2qqoB1 LEU 339 HD13 -0.02 0.04 0.10 -0.04 0.93 1.01 2qqoB1 LEU 339 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.68 2qqoB1 THR 340 H 0.05 0.83 0.46 -0.55 8.28 9.06 2qqoB1 THR 340 HA 0.01 0.14 1.03 -0.75 4.39 4.81 2qqoB1 THR 340 HB 0.03 -0.02 0.13 -0.04 4.32 4.41 2qqoB1 THR 340 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.06 2qqoB1 ALA 341 H 0.08 0.26 0.31 -0.55 8.40 8.51 2qqoB1 ALA 341 HA 0.05 0.17 0.77 -0.75 4.34 4.58 2qqoB1 ALA 341 HB3 -0.02 0.02 -0.14 -0.04 1.41 1.24 2qqoB1 ILE 342 H 0.07 0.71 0.37 -0.55 8.25 8.85 2qqoB1 ILE 342 HA 0.11 0.23 1.01 -0.75 4.18 4.77 2qqoB1 ILE 342 HB -0.05 -0.01 0.09 -0.04 1.89 1.88 2qqoB1 ILE 342 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.36 2qqoB1 ILE 342 HG13 -0.07 -0.12 -0.56 -0.04 1.21 0.42 2qqoB1 ILE 342 HG23 -0.14 0.00 -0.07 -0.04 0.93 0.68 2qqoB1 ILE 342 HD13 -0.29 0.00 -0.11 -0.04 0.88 0.44 2qqoB1 ALA 343 H 0.14 0.59 0.39 -0.55 8.40 8.97 2qqoB1 ALA 343 HA 0.11 0.37 1.04 -0.75 4.34 5.10 2qqoB1 ALA 343 HB3 0.22 -0.04 -0.05 -0.04 1.41 1.50 2qqoB1 THR 344 H 0.08 0.53 0.34 -0.55 8.28 8.68 2qqoB1 THR 344 HA 0.00 0.28 1.15 -0.75 4.39 5.06 2qqoB1 THR 344 HB 0.04 0.10 0.22 -0.04 4.32 4.63 2qqoB1 THR 344 HG23 -0.19 -0.02 -0.16 -0.04 1.22 0.80 2qqoB1 GLN 345 H 0.04 0.59 0.40 -0.55 8.47 8.94 2qqoB1 GLN 345 HA 0.04 0.22 0.65 -0.75 4.36 4.51 2qqoB1 GLN 345 HB2 0.00 -0.09 -0.00 -0.04 2.15 2.01 2qqoB1 GLN 345 HB3 0.03 0.22 -0.05 -0.04 2.02 2.18 2qqoB1 GLN 345 HG2 -0.04 0.09 -0.50 -0.04 2.40 1.92 2qqoB1 GLN 345 HG3 -0.08 -0.12 -0.45 -0.04 2.39 1.69 2qqoB1 GLN 345 HE21 -0.18 -0.06 0.02 -0.04 6.97 6.71 2qqoB1 GLN 345 HE22 -0.08 0.09 -0.02 -0.04 7.69 7.64 2qqoB1 GLY 346 H 0.09 0.07 0.02 -0.55 8.43 8.06 2qqoB1 GLY 346 HA2 0.22 0.23 0.91 -0.51 4.01 4.86 2qqoB1 GLY 346 HA3 0.26 0.02 0.63 -0.51 4.01 4.40 2qqoB1 ALA 347 H 0.28 0.78 0.39 -0.55 8.40 9.31 2qqoB1 ALA 347 HA 0.15 0.23 0.61 -0.75 4.34 4.57 2qqoB1 ALA 347 HB3 0.32 -0.01 -0.34 -0.04 1.41 1.34 2qqoB1 ILE 348 H 0.12 0.30 0.07 -0.55 8.25 8.20 2qqoB1 ILE 348 HA 0.15 0.19 0.89 -0.75 4.18 4.65 2qqoB1 ILE 348 HB 0.06 0.02 0.04 -0.04 1.89 1.97 2qqoB1 ILE 348 HG12 0.06 -0.05 -0.16 -0.04 1.49 1.30 2qqoB1 ILE 348 HG13 0.07 0.05 -0.27 -0.04 1.21 1.03 2qqoB1 ILE 348 HG23 0.05 0.05 -0.27 -0.04 0.93 0.71 2qqoB1 ILE 348 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.76 2qqoB1 SER 349 H 0.30 0.51 0.10 -0.55 8.46 8.82 2qqoB1 SER 349 HA 0.18 0.07 0.48 -0.75 4.49 4.46 2qqoB1 SER 349 HB2 0.62 0.16 0.11 -0.04 3.95 4.79 2qqoB1 SER 349 HB3 0.25 -0.18 0.15 -0.04 3.93 4.11 2qqoB1 ARG 350 H -0.02 0.17 0.26 -0.55 8.46 8.32 2qqoB1 ARG 350 HA 0.02 0.17 0.59 -0.75 4.34 4.37 2qqoB1 ARG 350 HB2 -0.04 -0.05 0.12 -0.04 1.90 1.90 2qqoB1 ARG 350 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 2qqoB1 ARG 350 HG2 -0.03 0.07 0.14 -0.04 1.67 1.81 2qqoB1 ARG 350 HG3 -0.06 0.01 0.20 -0.04 1.67 1.78 2qqoB1 ARG 350 HD2 -0.08 0.17 0.23 -0.04 3.22 3.49 2qqoB1 ARG 350 HD3 -0.13 -0.06 0.11 -0.04 3.22 3.10 2qqoB1 GLU 351 H 0.07 -0.02 -0.06 -0.55 8.60 8.04 2qqoB1 GLU 351 HA 0.04 0.17 0.50 -0.75 4.29 4.25 2qqoB1 GLU 351 HB2 0.13 -0.06 0.06 -0.04 2.09 2.18 2qqoB1 GLU 351 HB3 0.08 0.05 0.02 -0.04 1.99 2.10 2qqoB1 GLU 351 HG2 0.07 0.04 0.01 -0.04 2.34 2.43 2qqoB1 GLU 351 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 2qqoB1 THR 352 H 0.12 -0.09 -0.20 -0.55 8.28 7.56 2qqoB1 THR 352 HA 0.06 0.31 0.83 -0.75 4.39 4.83 2qqoB1 THR 352 HB 0.07 0.05 0.07 -0.04 4.32 4.47 2qqoB1 THR 352 HG23 0.11 0.00 -0.12 -0.04 1.22 1.18 2qqoB1 GLN 353 H 0.07 0.33 -0.09 -0.55 8.47 8.24 2qqoB1 GLN 353 HA 0.04 0.17 0.25 -0.75 4.36 4.07 2qqoB1 GLN 353 HB2 0.02 0.12 0.10 -0.04 2.15 2.35 2qqoB1 GLN 353 HB3 0.02 -0.05 0.12 -0.04 2.02 2.07 2qqoB1 GLN 353 HG2 0.03 -0.02 -0.54 -0.04 2.40 1.83 2qqoB1 GLN 353 HG3 0.02 -0.03 -0.11 -0.04 2.39 2.23 2qqoB1 GLN 353 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2qqoB1 GLN 353 HE22 0.02 0.01 -0.15 -0.04 7.69 7.53 2qqoB1 ASN 354 H 0.03 -0.04 -0.63 -0.55 8.53 7.35 2qqoB1 ASN 354 HA -0.10 0.10 0.66 -0.75 4.76 4.67 2qqoB1 ASN 354 HB2 -0.11 -0.09 0.01 -0.04 2.88 2.65 2qqoB1 ASN 354 HB3 -0.38 0.06 -0.05 -0.04 2.79 2.39 2qqoB1 ASN 354 HD21 0.03 0.03 -0.01 -0.04 7.03 7.03 2qqoB1 ASN 354 HD22 0.07 -0.07 -0.03 -0.04 7.74 7.67 2qqoB1 GLY 355 H -0.16 0.15 0.17 -0.55 8.43 8.05 2qqoB1 GLY 355 HA2 -0.03 0.20 0.83 -0.51 4.01 4.50 2qqoB1 GLY 355 HA3 0.00 -0.05 0.28 -0.51 4.01 3.73 2qqoB1 TYR 356 H 0.20 0.80 0.39 -0.55 8.29 9.13 2qqoB1 TYR 356 HA 0.07 0.27 0.90 -0.75 4.56 5.05 2qqoB1 TYR 356 HB2 0.06 -0.05 0.01 -0.04 3.06 3.03 2qqoB1 TYR 356 HB3 -0.08 0.18 -0.17 -0.04 2.98 2.87 2qqoB1 TYR 356 HD2 0.02 0.01 -0.21 -0.04 7.15 6.93 2qqoB1 TYR 356 HE2 -0.04 -0.03 -0.16 -0.04 6.85 6.58 2qqoB1 TYR 357 H -0.05 0.36 0.35 -0.55 8.29 8.40 2qqoB1 TYR 357 HA 0.16 0.23 0.75 -0.75 4.56 4.95 2qqoB1 TYR 357 HB2 0.14 0.10 0.04 -0.04 3.06 3.30 2qqoB1 TYR 357 HB3 0.12 0.00 -0.06 -0.04 2.98 3.00 2qqoB1 TYR 357 HD2 0.10 0.08 -0.62 -0.04 7.15 6.68 2qqoB1 TYR 357 HE2 -0.09 0.07 -0.20 -0.04 6.85 6.60 2qqoB1 VAL 358 H 0.29 0.29 0.25 -0.55 8.24 8.53 2qqoB1 VAL 358 HA 0.33 0.13 0.95 -0.75 4.13 4.78 2qqoB1 VAL 358 HB 0.25 0.02 0.15 -0.04 2.12 2.49 2qqoB1 VAL 358 HG13 0.35 -0.01 -0.06 -0.04 0.97 1.21 2qqoB1 VAL 358 HG23 0.18 0.03 0.01 -0.04 0.95 1.13 2qqoB1 LYS 359 H 0.28 0.55 0.21 -0.55 8.42 8.91 2qqoB1 LYS 359 HA 0.30 0.31 0.83 -0.75 4.32 5.00 2qqoB1 LYS 359 HB2 0.12 -0.10 -0.28 -0.04 1.87 1.57 2qqoB1 LYS 359 HB3 0.14 0.01 -0.08 -0.04 1.79 1.82 2qqoB1 LYS 359 HG2 0.40 0.25 -0.06 -0.04 1.46 2.00 2qqoB1 LYS 359 HG3 0.17 -0.13 -0.30 -0.04 1.46 1.17 2qqoB1 LYS 359 HD2 0.10 -0.02 -0.23 -0.04 1.69 1.50 2qqoB1 LYS 359 HD3 0.01 -0.03 -0.26 -0.04 1.68 1.36 2qqoB1 LYS 359 HE2 0.08 -0.01 -0.09 -0.04 2.99 2.92 2qqoB1 LYS 359 HE3 0.17 0.05 -0.04 -0.04 2.99 3.12 2qqoB1 SER 360 H 0.25 0.28 0.26 -0.55 8.46 8.70 2qqoB1 SER 360 HA 0.13 0.30 0.40 -0.75 4.49 4.57 2qqoB1 SER 360 HB2 0.06 0.10 0.02 -0.04 3.95 4.10 2qqoB1 SER 360 HB3 0.08 0.11 0.02 -0.04 3.93 4.10 2qqoB1 TYR 361 H -0.11 0.65 0.28 -0.55 8.29 8.56 2qqoB1 TYR 361 HA 0.19 0.10 0.74 -0.75 4.56 4.83 2qqoB1 TYR 361 HB2 0.14 0.06 -0.09 -0.04 3.06 3.13 2qqoB1 TYR 361 HB3 0.17 -0.05 -0.18 -0.04 2.98 2.88 2qqoB1 TYR 361 HD2 0.09 0.04 -0.33 -0.04 7.15 6.92 2qqoB1 TYR 361 HE2 -0.29 0.01 -0.20 -0.04 6.85 6.33 2qqoB1 LYS 362 H 0.30 0.70 0.34 -0.55 8.42 9.20 2qqoB1 LYS 362 HA 0.33 0.29 0.91 -0.75 4.32 5.10 2qqoB1 LYS 362 HB2 0.13 0.02 0.10 -0.04 1.87 2.08 2qqoB1 LYS 362 HB3 0.10 -0.02 0.15 -0.04 1.79 1.98 2qqoB1 LYS 362 HG2 0.14 0.22 0.03 -0.04 1.46 1.81 2qqoB1 LYS 362 HG3 0.15 -0.08 -0.12 -0.04 1.46 1.36 2qqoB1 LYS 362 HD2 0.08 0.02 -0.02 -0.04 1.69 1.72 2qqoB1 LYS 362 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 2qqoB1 LYS 362 HE2 0.21 0.02 -0.13 -0.04 2.99 3.05 2qqoB1 LYS 362 HE3 0.15 -0.03 -0.07 -0.04 2.99 3.00 2qqoB1 LEU 363 H 0.28 0.28 0.25 -0.55 8.37 8.64 2qqoB1 LEU 363 HA 0.12 0.35 1.09 -0.75 4.35 5.15 2qqoB1 LEU 363 HB2 0.11 0.01 -0.06 -0.04 1.64 1.67 2qqoB1 LEU 363 HB3 0.36 -0.04 0.17 -0.04 1.64 2.09 2qqoB1 LEU 363 HG 0.04 -0.03 -0.25 -0.04 1.64 1.37 2qqoB1 LEU 363 HD13 -0.03 0.04 0.00 -0.04 0.93 0.89 2qqoB1 LEU 363 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.48 2qqoB1 GLU 364 H 0.04 0.56 0.34 -0.55 8.60 8.99 2qqoB1 GLU 364 HA 0.09 0.34 1.06 -0.75 4.29 5.03 2qqoB1 GLU 364 HB2 -0.07 -0.02 -0.12 -0.04 2.09 1.84 2qqoB1 GLU 364 HB3 -0.16 -0.03 -0.00 -0.04 1.99 1.75 2qqoB1 GLU 364 HG2 0.29 -0.01 -0.19 -0.04 2.34 2.39 2qqoB1 GLU 364 HG3 0.06 -0.04 -0.39 -0.04 2.34 1.93 2qqoB1 VAL 365 H 0.20 0.49 0.39 -0.55 8.24 8.77 2qqoB1 VAL 365 HA 0.24 0.39 1.03 -0.75 4.13 5.03 2qqoB1 VAL 365 HB 0.02 -0.02 0.08 -0.04 2.12 2.15 2qqoB1 VAL 365 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 2qqoB1 VAL 365 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2qqoB1 SER 366 H -0.07 0.43 0.36 -0.55 8.46 8.64 2qqoB1 SER 366 HA -0.32 0.18 0.74 -0.75 4.49 4.34 2qqoB1 SER 366 HB2 -1.83 0.16 -0.18 -0.04 3.95 2.06 2qqoB1 SER 366 HB3 -1.44 -0.03 -0.00 -0.04 3.93 2.42 2qqoB1 THR 367 H -0.19 0.28 0.16 -0.55 8.28 7.98 2qqoB1 THR 367 HA -0.04 -0.01 0.69 -0.75 4.39 4.27 2qqoB1 THR 367 HB -0.04 0.03 0.12 -0.04 4.32 4.39 2qqoB1 THR 367 HG23 -0.05 0.01 0.04 -0.04 1.22 1.17 2qqoB1 ASN 368 H -0.30 -0.16 -0.21 -0.55 8.53 7.30 2qqoB1 ASN 368 HA 0.04 0.32 0.89 -0.75 4.76 5.25 2qqoB1 ASN 368 HB2 -0.09 0.11 0.08 -0.04 2.88 2.94 2qqoB1 ASN 368 HB3 -0.07 0.16 -0.27 -0.04 2.79 2.57 2qqoB1 ASN 368 HD21 -0.07 -0.04 -0.01 -0.04 7.03 6.87 2qqoB1 ASN 368 HD22 -0.06 0.24 -0.03 -0.04 7.74 7.85 2qqoB1 GLY 369 H -0.91 -0.04 -0.03 -0.55 8.43 6.91 2qqoB1 GLY 369 HA2 -1.40 0.01 0.22 -0.51 4.01 2.34 2qqoB1 GLY 369 HA3 -0.84 0.24 0.52 -0.51 4.01 3.43 2qqoB1 GLU 370 H -0.46 -0.10 -0.38 -0.55 8.60 7.11 2qqoB1 GLU 370 HA 0.02 0.23 0.83 -0.75 4.29 4.61 2qqoB1 GLU 370 HB2 -0.11 -0.04 -0.04 -0.04 2.09 1.86 2qqoB1 GLU 370 HB3 -0.02 0.01 -0.08 -0.04 1.99 1.86 2qqoB1 GLU 370 HG2 -0.04 0.03 -0.14 -0.04 2.34 2.15 2qqoB1 GLU 370 HG3 -0.13 0.07 -0.27 -0.04 2.34 1.96 2qqoB1 ASP 371 H -0.37 -0.04 0.05 -0.55 8.40 7.50 2qqoB1 ASP 371 HA 0.08 0.19 0.74 -0.75 4.63 4.89 2qqoB1 ASP 371 HB2 -0.19 -0.09 0.14 -0.04 2.71 2.53 2qqoB1 ASP 371 HB3 -0.17 0.02 -0.02 -0.04 2.70 2.49 2qqoB1 TRP 372 H 0.27 0.24 0.16 -0.55 7.97 8.08 2qqoB1 TRP 372 HA -0.07 0.32 0.98 -0.75 4.62 5.10 2qqoB1 TRP 372 HB2 -0.02 0.00 -0.05 -0.04 3.23 3.12 2qqoB1 TRP 372 HB3 -0.07 -0.02 -0.11 -0.04 3.23 2.98 2qqoB1 TRP 372 HD1 -0.05 0.14 -0.25 -0.04 7.22 7.02 2qqoB1 TRP 372 HE1 -0.16 0.23 -0.26 -0.04 10.20 9.96 2qqoB1 TRP 372 HE3 -0.11 -0.00 -0.52 -0.04 7.59 6.92 2qqoB1 TRP 372 HZ2 -0.36 0.14 -0.14 -0.04 7.44 7.05 2qqoB1 TRP 372 HZ3 -0.07 0.08 -0.43 -0.04 7.13 6.67 2qqoB1 TRP 372 HH2 -0.15 0.01 -0.23 -0.04 7.19 6.78 2qqoB1 MET 373 H 0.09 0.61 0.37 -0.55 8.47 9.00 2qqoB1 MET 373 HA -0.10 0.16 0.82 -0.75 4.52 4.64 2qqoB1 MET 373 HB2 -1.02 -0.08 0.00 -0.04 2.15 1.01 2qqoB1 MET 373 HB3 -0.21 -0.02 0.09 -0.04 2.03 1.86 2qqoB1 MET 373 HG2 -0.07 0.14 -0.47 -0.04 2.63 2.19 2qqoB1 MET 373 HG3 -0.36 0.02 0.03 -0.04 2.56 2.20 2qqoB1 MET 373 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.04 2qqoB1 VAL 374 H 0.04 0.18 0.12 -0.55 8.24 8.02 2qqoB1 VAL 374 HA 0.02 0.18 0.96 -0.75 4.13 4.54 2qqoB1 VAL 374 HB -0.21 -0.02 0.13 -0.04 2.12 1.98 2qqoB1 VAL 374 HG13 -0.45 0.03 -0.01 -0.04 0.97 0.50 2qqoB1 VAL 374 HG23 -0.10 -0.01 -0.02 -0.04 0.95 0.78 2qqoB1 TYR 375 H 0.22 0.76 0.42 -0.55 8.29 9.14 2qqoB1 TYR 375 HA 0.06 0.01 0.40 -0.75 4.56 4.28 2qqoB1 TYR 375 HB2 0.13 0.01 0.13 -0.04 3.06 3.28 2qqoB1 TYR 375 HB3 0.22 -0.08 0.20 -0.04 2.98 3.29 2qqoB1 TYR 375 HD2 0.17 -0.05 -0.03 -0.04 7.15 7.20 2qqoB1 TYR 375 HE2 0.05 0.01 0.02 -0.04 6.85 6.89 2qqoB1 ARG 376 H -0.22 0.16 0.23 -0.55 8.46 8.08 2qqoB1 ARG 376 HA 0.03 0.02 0.93 -0.75 4.34 4.57 2qqoB1 ARG 376 HB2 -0.01 -0.06 0.04 -0.04 1.90 1.83 2qqoB1 ARG 376 HB3 0.02 0.19 -0.22 -0.04 1.80 1.74 2qqoB1 ARG 376 HG2 0.18 -0.08 -0.50 -0.04 1.67 1.23 2qqoB1 ARG 376 HG3 0.15 0.13 -0.21 -0.04 1.67 1.69 2qqoB1 ARG 376 HD2 0.08 -0.04 -0.04 -0.04 3.22 3.19 2qqoB1 ARG 376 HD3 0.06 0.18 -0.16 -0.04 3.22 3.26 2qqoB1 HIS 377 H 0.01 0.67 -0.03 -0.55 8.41 8.51 2qqoB1 HIS 377 HA -0.32 0.11 0.61 -0.75 4.63 4.28 2qqoB1 HIS 377 HB2 -0.25 -0.03 0.02 -0.04 3.26 2.96 2qqoB1 HIS 377 HB3 -0.19 0.00 0.16 -0.04 3.20 3.13 2qqoB1 HIS 377 HD2 -0.37 -0.00 -0.15 -0.04 6.97 6.40 2qqoB1 HIS 377 HE1 -0.16 0.01 0.03 -0.04 7.75 7.59 2qqoB1 GLY 378 H 0.04 0.18 -0.02 -0.55 8.43 8.09 2qqoB1 GLY 378 HA2 0.03 0.05 0.31 -0.51 4.01 3.88 2qqoB1 GLY 378 HA3 -0.02 0.06 0.78 -0.51 4.01 4.32 2qqoB1 LYS 379 H -0.02 0.10 0.17 -0.55 8.42 8.13 2qqoB1 LYS 379 HA 0.02 0.16 0.56 -0.75 4.32 4.30 2qqoB1 LYS 379 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 2qqoB1 LYS 379 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 2qqoB1 LYS 379 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 2qqoB1 LYS 379 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.38 2qqoB1 LYS 379 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.66 2qqoB1 LYS 379 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2qqoB1 LYS 379 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2qqoB1 LYS 379 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2qqoB1 ASN 380 H -0.03 0.08 -0.08 -0.55 8.53 7.95 2qqoB1 ASN 380 HA -0.10 0.15 0.73 -0.75 4.76 4.79 2qqoB1 ASN 380 HB2 -0.04 0.04 0.04 -0.04 2.88 2.88 2qqoB1 ASN 380 HB3 -0.05 0.07 0.06 -0.04 2.79 2.83 2qqoB1 ASN 380 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.94 2qqoB1 ASN 380 HD22 -0.05 0.04 0.03 -0.04 7.74 7.72 2qqoB1 HIS 381 H -0.18 0.08 0.12 -0.55 8.41 7.88 2qqoB1 HIS 381 HA 0.03 0.18 0.47 -0.75 4.63 4.56 2qqoB1 HIS 381 HB2 0.04 -0.08 0.02 -0.04 3.26 3.21 2qqoB1 HIS 381 HB3 0.07 0.12 -0.04 -0.04 3.20 3.31 2qqoB1 HIS 381 HD2 0.06 0.10 -0.10 -0.04 6.97 6.99 2qqoB1 HIS 381 HE1 0.06 -0.01 0.01 -0.04 7.75 7.76 2qqoB1 LYS 382 H 0.10 0.59 0.32 -0.55 8.42 8.88 2qqoB1 LYS 382 HA -0.05 0.04 0.59 -0.75 4.32 4.16 2qqoB1 LYS 382 HB2 -0.08 -0.00 -0.26 -0.04 1.87 1.49 2qqoB1 LYS 382 HB3 0.11 0.04 -0.06 -0.04 1.79 1.84 2qqoB1 LYS 382 HG2 -0.61 -0.03 -0.14 -0.04 1.46 0.63 2qqoB1 LYS 382 HG3 -1.10 -0.03 -0.43 -0.04 1.46 -0.14 2qqoB1 LYS 382 HD2 -0.19 0.02 -0.02 -0.04 1.69 1.46 2qqoB1 LYS 382 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 2qqoB1 LYS 382 HE2 -0.68 -0.04 -0.09 -0.04 2.99 2.15 2qqoB1 LYS 382 HE3 -0.69 0.03 -0.25 -0.04 2.99 2.04 2qqoB1 VAL 383 H -0.07 0.20 0.13 -0.55 8.24 7.96 2qqoB1 VAL 383 HA 0.05 0.24 0.81 -0.75 4.13 4.47 2qqoB1 VAL 383 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 2qqoB1 VAL 383 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2qqoB1 VAL 383 HG23 0.05 0.03 -0.12 -0.04 0.95 0.88 2qqoB1 PHE 384 H 0.04 0.80 0.22 -0.55 8.34 8.86 2qqoB1 PHE 384 HA -0.10 0.08 0.63 -0.75 4.62 4.47 2qqoB1 PHE 384 HB2 -1.30 -0.01 0.08 -0.04 3.15 1.88 2qqoB1 PHE 384 HB3 -0.63 0.08 -0.13 -0.04 3.06 2.34 2qqoB1 PHE 384 HD2 -0.03 0.08 -0.11 -0.04 7.28 7.18 2qqoB1 PHE 384 HE2 0.18 -0.00 -0.16 -0.04 7.38 7.35 2qqoB1 PHE 384 HZ 0.09 -0.01 -0.11 -0.04 7.32 7.25 2qqoB1 GLN 385 H 0.03 0.15 0.16 -0.55 8.47 8.26 2qqoB1 GLN 385 HA 0.06 0.11 0.72 -0.75 4.36 4.49 2qqoB1 GLN 385 HB2 0.06 -0.03 0.13 -0.04 2.15 2.27 2qqoB1 GLN 385 HB3 0.06 0.07 0.04 -0.04 2.02 2.15 2qqoB1 GLN 385 HG2 0.01 0.02 0.06 -0.04 2.40 2.44 2qqoB1 GLN 385 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 2qqoB1 GLN 385 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.83 2qqoB1 GLN 385 HE22 -0.00 0.05 -0.09 -0.04 7.69 7.61 2qqoB1 ALA 386 H 0.15 0.60 -0.04 -0.55 8.40 8.56 2qqoB1 ALA 386 HA 0.23 0.17 0.71 -0.75 4.34 4.70 2qqoB1 ALA 386 HB3 0.37 -0.04 -0.25 -0.04 1.41 1.45 2qqoB1 ASN 387 H 0.24 0.46 0.25 -0.55 8.53 8.94 2qqoB1 ASN 387 HA 0.03 0.09 0.39 -0.75 4.76 4.51 2qqoB1 ASN 387 HB2 0.23 0.08 0.10 -0.04 2.88 3.25 2qqoB1 ASN 387 HB3 -0.13 -0.00 0.17 -0.04 2.79 2.79 2qqoB1 ASN 387 HD21 0.05 0.29 0.06 -0.04 7.03 7.39 2qqoB1 ASN 387 HD22 0.01 -0.09 -0.01 -0.04 7.74 7.61 2qqoB1 ASN 388 H -0.19 0.05 0.20 -0.55 8.53 8.03 2qqoB1 ASN 388 HA -0.11 0.17 0.66 -0.75 4.76 4.72 2qqoB1 ASN 388 HB2 -0.09 -0.02 0.03 -0.04 2.88 2.76 2qqoB1 ASN 388 HB3 -0.05 -0.02 0.15 -0.04 2.79 2.82 2qqoB1 ASN 388 HD21 0.07 0.01 -0.08 -0.04 7.03 6.99 2qqoB1 ASN 388 HD22 0.09 -0.05 0.05 -0.04 7.74 7.79 2qqoB1 ASP 389 H -0.53 0.15 0.20 -0.55 8.40 7.67 2qqoB1 ASP 389 HA -0.56 0.20 0.35 -0.75 4.63 3.86 2qqoB1 ASP 389 HB2 -0.13 -0.09 0.16 -0.04 2.71 2.61 2qqoB1 ASP 389 HB3 -0.18 0.19 0.08 -0.04 2.70 2.76 2qqoB1 ALA 390 H -0.05 0.19 0.04 -0.55 8.40 8.04 2qqoB1 ALA 390 HA 0.13 0.15 0.53 -0.75 4.34 4.39 2qqoB1 ALA 390 HB3 0.16 0.03 -0.15 -0.04 1.41 1.41 2qqoB1 THR 391 H -0.03 -0.11 -0.25 -0.55 8.28 7.34 2qqoB1 THR 391 HA 0.04 0.32 0.86 -0.75 4.39 4.86 2qqoB1 THR 391 HB 0.03 0.05 -0.07 -0.04 4.32 4.29 2qqoB1 THR 391 HG23 0.03 0.00 -0.19 -0.04 1.22 1.02 2qqoB1 GLU 392 H -0.03 -0.10 -0.01 -0.55 8.60 7.91 2qqoB1 GLU 392 HA 0.02 0.14 0.48 -0.75 4.29 4.18 2qqoB1 GLU 392 HB2 -0.03 -0.07 0.01 -0.04 2.09 1.96 2qqoB1 GLU 392 HB3 0.00 0.14 0.00 -0.04 1.99 2.09 2qqoB1 GLU 392 HG2 -0.01 -0.13 -0.02 -0.04 2.34 2.13 2qqoB1 GLU 392 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 2qqoB1 VAL 393 H 0.03 0.10 0.16 -0.55 8.24 7.98 2qqoB1 VAL 393 HA -0.00 0.31 0.58 -0.75 4.13 4.27 2qqoB1 VAL 393 HB 0.05 -0.03 0.11 -0.04 2.12 2.21 2qqoB1 VAL 393 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 2qqoB1 VAL 393 HG23 -0.08 0.00 -0.03 -0.04 0.95 0.80 2qqoB1 VAL 394 H 0.05 0.59 0.33 -0.55 8.24 8.65 2qqoB1 VAL 394 HA 0.04 0.15 0.79 -0.75 4.13 4.36 2qqoB1 VAL 394 HB 0.10 -0.06 0.05 -0.04 2.12 2.16 2qqoB1 VAL 394 HG13 0.09 0.04 -0.20 -0.04 0.97 0.86 2qqoB1 VAL 394 HG23 0.03 0.04 -0.14 -0.04 0.95 0.84 2qqoB1 LEU 395 H 0.04 0.19 0.08 -0.55 8.37 8.13 2qqoB1 LEU 395 HA 0.06 0.22 1.05 -0.75 4.35 4.93 2qqoB1 LEU 395 HB2 -0.03 -0.06 -0.05 -0.04 1.64 1.46 2qqoB1 LEU 395 HB3 -0.04 -0.00 0.07 -0.04 1.64 1.63 2qqoB1 LEU 395 HG -0.12 0.07 -0.20 -0.04 1.64 1.35 2qqoB1 LEU 395 HD13 -0.53 -0.01 -0.15 -0.04 0.93 0.20 2qqoB1 LEU 395 HD23 -0.11 -0.01 -0.39 -0.04 0.89 0.34 2qqoB1 ASN 396 H 0.10 0.89 0.42 -0.55 8.53 9.38 2qqoB1 ASN 396 HA 0.12 0.13 0.91 -0.75 4.76 5.16 2qqoB1 ASN 396 HB2 0.18 -0.01 0.14 -0.04 2.88 3.15 2qqoB1 ASN 396 HB3 0.40 0.00 -0.06 -0.04 2.79 3.10 2qqoB1 ASN 396 HD21 0.18 0.74 -0.02 -0.04 7.03 7.90 2qqoB1 ASN 396 HD22 0.27 -0.11 -0.13 -0.04 7.74 7.74 2qqoB1 LYS 397 H 0.10 0.18 0.12 -0.55 8.42 8.26 2qqoB1 LYS 397 HA 0.06 0.16 0.97 -0.75 4.32 4.76 2qqoB1 LYS 397 HB2 0.01 -0.05 0.04 -0.04 1.87 1.82 2qqoB1 LYS 397 HB3 0.06 -0.06 0.11 -0.04 1.79 1.86 2qqoB1 LYS 397 HG2 0.06 0.29 -0.21 -0.04 1.46 1.55 2qqoB1 LYS 397 HG3 0.02 0.04 0.06 -0.04 1.46 1.54 2qqoB1 LYS 397 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.57 2qqoB1 LYS 397 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.58 2qqoB1 LYS 397 HE2 0.03 0.12 -0.01 -0.04 2.99 3.09 2qqoB1 LYS 397 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2qqoB1 LEU 398 H 0.08 0.51 0.15 -0.55 8.37 8.56 2qqoB1 LEU 398 HA 0.29 -0.02 0.36 -0.75 4.35 4.22 2qqoB1 LEU 398 HB2 0.01 0.09 -0.03 -0.04 1.64 1.66 2qqoB1 LEU 398 HB3 -0.00 0.03 -0.28 -0.04 1.64 1.34 2qqoB1 LEU 398 HG -0.15 -0.02 -0.07 -0.04 1.64 1.36 2qqoB1 LEU 398 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.59 2qqoB1 LEU 398 HD23 -0.26 0.04 -0.14 -0.04 0.89 0.49 2qqoB1 HIS 399 H 0.25 0.10 0.17 -0.55 8.41 8.38 2qqoB1 HIS 399 HA 0.02 0.09 0.54 -0.75 4.63 4.53 2qqoB1 HIS 399 HB2 -0.13 -0.01 0.11 -0.04 3.26 3.19 2qqoB1 HIS 399 HB3 -0.16 -0.00 0.15 -0.04 3.20 3.14 2qqoB1 HIS 399 HD2 -0.19 -0.04 0.09 -0.04 6.97 6.79 2qqoB1 HIS 399 HE1 -0.21 -0.03 0.04 -0.04 7.75 7.51 2qqoB1 ALA 400 H -0.38 0.07 -0.21 -0.55 8.40 7.33 2qqoB1 ALA 400 HA -0.05 0.20 0.76 -0.75 4.34 4.50 2qqoB1 ALA 400 HB3 -0.16 -0.00 0.04 -0.04 1.41 1.24 2qqoB1 PRO 401 HA -0.03 0.10 0.45 -0.51 4.44 4.46 2qqoB1 PRO 401 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.19 2qqoB1 PRO 401 HB3 0.01 0.02 0.14 -0.04 2.02 2.14 2qqoB1 PRO 401 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 2qqoB1 PRO 401 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 2qqoB1 PRO 401 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2qqoB1 PRO 401 HD3 0.01 0.22 0.04 -0.04 3.65 3.88 2qqoB1 LEU 402 H -0.03 0.51 0.39 -0.55 8.37 8.70 2qqoB1 LEU 402 HA 0.02 0.21 0.89 -0.75 4.35 4.71 2qqoB1 LEU 402 HB2 -0.08 -0.03 0.14 -0.04 1.64 1.62 2qqoB1 LEU 402 HB3 -0.03 -0.01 -0.16 -0.04 1.64 1.40 2qqoB1 LEU 402 HG -0.05 0.15 -0.14 -0.04 1.64 1.56 2qqoB1 LEU 402 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.61 2qqoB1 LEU 402 HD23 0.12 0.01 -0.01 -0.04 0.89 0.96 2qqoB1 LEU 403 H 0.01 0.31 0.18 -0.55 8.37 8.32 2qqoB1 LEU 403 HA -0.00 0.21 0.83 -0.75 4.35 4.63 2qqoB1 LEU 403 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.56 2qqoB1 LEU 403 HB3 0.01 0.11 0.09 -0.04 1.64 1.81 2qqoB1 LEU 403 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 2qqoB1 LEU 403 HD13 0.00 0.01 -0.24 -0.04 0.93 0.66 2qqoB1 LEU 403 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 2qqoB1 THR 404 H -0.02 0.66 0.30 -0.55 8.28 8.68 2qqoB1 THR 404 HA -0.03 0.08 0.61 -0.75 4.39 4.30 2qqoB1 THR 404 HB -0.02 0.02 -0.40 -0.04 4.32 3.87 2qqoB1 THR 404 HG23 -0.02 0.02 -0.28 -0.04 1.22 0.90 2qqoB1 ARG 405 H -0.03 0.20 0.17 -0.55 8.46 8.25 2qqoB1 ARG 405 HA -0.11 0.31 0.80 -0.75 4.34 4.59 2qqoB1 ARG 405 HB2 -0.09 0.00 -0.18 -0.04 1.90 1.60 2qqoB1 ARG 405 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 2qqoB1 ARG 405 HG2 -0.86 -0.08 -0.40 -0.04 1.67 0.29 2qqoB1 ARG 405 HG3 -0.33 -0.06 -0.31 -0.04 1.67 0.93 2qqoB1 ARG 405 HD2 -0.18 0.06 -0.27 -0.04 3.22 2.78 2qqoB1 ARG 405 HD3 -0.04 0.12 -0.19 -0.04 3.22 3.06 2qqoB1 PHE 406 H 0.12 0.49 0.36 -0.55 8.34 8.75 2qqoB1 PHE 406 HA -0.01 0.35 1.10 -0.75 4.62 5.30 2qqoB1 PHE 406 HB2 -0.35 -0.14 0.13 -0.04 3.15 2.76 2qqoB1 PHE 406 HB3 0.23 0.07 -0.10 -0.04 3.06 3.21 2qqoB1 PHE 406 HD2 -0.08 0.02 -0.18 -0.04 7.28 7.00 2qqoB1 PHE 406 HE2 -0.09 0.08 -0.22 -0.04 7.38 7.11 2qqoB1 PHE 406 HZ -0.11 0.13 -0.12 -0.04 7.32 7.18 2qqoB1 VAL 407 H 0.13 0.69 0.35 -0.55 8.24 8.86 2qqoB1 VAL 407 HA 0.12 0.17 0.93 -0.75 4.13 4.59 2qqoB1 VAL 407 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 2qqoB1 VAL 407 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 2qqoB1 VAL 407 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.65 2qqoB1 ARG 408 H 0.08 0.68 0.37 -0.55 8.46 9.04 2qqoB1 ARG 408 HA -0.05 0.32 1.00 -0.75 4.34 4.85 2qqoB1 ARG 408 HB2 -0.19 0.00 0.13 -0.04 1.90 1.80 2qqoB1 ARG 408 HB3 -0.24 0.00 -0.14 -0.04 1.80 1.38 2qqoB1 ARG 408 HG2 -0.40 -0.00 -0.18 -0.04 1.67 1.05 2qqoB1 ARG 408 HG3 -0.27 -0.03 -0.33 -0.04 1.67 1.00 2qqoB1 ARG 408 HD2 -1.28 -0.04 -0.20 -0.04 3.22 1.67 2qqoB1 ARG 408 HD3 -1.47 0.00 -0.18 -0.04 3.22 1.53 2qqoB1 ILE 409 H -0.08 0.75 0.33 -0.55 8.25 8.70 2qqoB1 ILE 409 HA -0.01 0.22 1.00 -0.75 4.18 4.64 2qqoB1 ILE 409 HB -0.14 -0.05 0.20 -0.04 1.89 1.86 2qqoB1 ILE 409 HG12 -0.14 0.03 -0.08 -0.04 1.49 1.26 2qqoB1 ILE 409 HG13 -0.26 -0.01 -0.04 -0.04 1.21 0.86 2qqoB1 ILE 409 HG23 -0.32 -0.00 -0.12 -0.04 0.93 0.44 2qqoB1 ILE 409 HD13 -0.14 0.02 -0.19 -0.04 0.88 0.53 2qqoB1 ARG 410 H 0.16 0.70 0.23 -0.55 8.46 9.00 2qqoB1 ARG 410 HA 0.16 0.33 1.02 -0.75 4.34 5.10 2qqoB1 ARG 410 HB2 0.12 -0.13 0.06 -0.04 1.90 1.92 2qqoB1 ARG 410 HB3 0.13 0.12 -0.01 -0.04 1.80 2.00 2qqoB1 ARG 410 HG2 0.12 0.19 -0.18 -0.04 1.67 1.76 2qqoB1 ARG 410 HG3 0.01 -0.12 -0.41 -0.04 1.67 1.11 2qqoB1 ARG 410 HD2 -0.03 -0.08 -0.21 -0.04 3.22 2.86 2qqoB1 ARG 410 HD3 0.02 0.05 -0.11 -0.04 3.22 3.13 2qqoB1 PRO 411 HA 0.34 0.06 0.61 -0.51 4.44 4.93 2qqoB1 PRO 411 HB2 0.19 0.03 -0.00 -0.04 2.28 2.46 2qqoB1 PRO 411 HB3 0.27 -0.01 0.08 -0.04 2.02 2.32 2qqoB1 PRO 411 HG2 0.23 -0.01 -0.03 -0.04 2.03 2.18 2qqoB1 PRO 411 HG3 0.26 0.02 -0.03 -0.04 2.03 2.24 2qqoB1 PRO 411 HD2 0.22 0.16 0.07 -0.04 3.68 4.09 2qqoB1 PRO 411 HD3 0.22 0.26 0.08 -0.04 3.65 4.17 2qqoB1 GLN 412 H 0.31 0.60 0.45 -0.55 8.47 9.28 2qqoB1 GLN 412 HA 0.26 0.18 0.95 -0.75 4.36 5.01 2qqoB1 GLN 412 HB2 0.15 -0.05 -0.06 -0.04 2.15 2.14 2qqoB1 GLN 412 HB3 0.11 -0.03 0.01 -0.04 2.02 2.08 2qqoB1 GLN 412 HG2 0.21 0.03 -0.11 -0.04 2.40 2.49 2qqoB1 GLN 412 HG3 0.15 -0.01 -0.16 -0.04 2.39 2.32 2qqoB1 GLN 412 HE21 0.13 0.07 -0.03 -0.04 6.97 7.10 2qqoB1 GLN 412 HE22 0.17 0.13 -0.14 -0.04 7.69 7.81 2qqoB1 THR 413 H 0.26 0.25 0.32 -0.55 8.28 8.55 2qqoB1 THR 413 HA -0.64 0.19 0.65 -0.75 4.39 3.85 2qqoB1 THR 413 HB -0.25 0.02 0.09 -0.04 4.32 4.13 2qqoB1 THR 413 HG23 -0.12 0.01 -0.23 -0.04 1.22 0.84 2qqoB1 TRP 414 H -0.67 0.33 0.17 -0.55 7.97 7.25 2qqoB1 TRP 414 HA -0.01 -0.01 0.75 -0.75 4.62 4.60 2qqoB1 TRP 414 HB2 -0.07 0.27 -0.20 -0.04 3.23 3.19 2qqoB1 TRP 414 HB3 -0.00 0.02 -0.20 -0.04 3.23 3.01 2qqoB1 TRP 414 HD1 -0.12 -0.05 -0.67 -0.04 7.22 6.34 2qqoB1 TRP 414 HE1 -0.10 0.05 -0.22 -0.04 10.20 9.90 2qqoB1 TRP 414 HE3 0.03 0.00 -0.63 -0.04 7.59 6.95 2qqoB1 TRP 414 HZ2 -0.05 0.09 -0.23 -0.04 7.44 7.21 2qqoB1 TRP 414 HZ3 0.03 0.17 -0.63 -0.04 7.13 6.66 2qqoB1 TRP 414 HH2 -0.01 -0.12 -0.41 -0.04 7.19 6.61 2qqoB1 HIS 415 H -0.15 0.58 0.22 -0.55 8.41 8.51 2qqoB1 HIS 415 HA -0.14 0.14 0.97 -0.75 4.63 4.85 2qqoB1 HIS 415 HB2 -0.68 0.03 0.00 -0.04 3.26 2.58 2qqoB1 HIS 415 HB3 -1.37 -0.06 0.15 -0.04 3.20 1.88 2qqoB1 HIS 415 HD2 -0.02 0.01 0.02 -0.04 6.97 6.93 2qqoB1 HIS 415 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2qqoB1 SER 416 H -0.22 0.19 0.04 -0.55 8.46 7.92 2qqoB1 SER 416 HA -0.06 0.00 0.37 -0.75 4.49 4.04 2qqoB1 SER 416 HB2 -0.25 -0.05 -0.22 -0.04 3.95 3.39 2qqoB1 SER 416 HB3 0.12 0.23 0.07 -0.04 3.93 4.31 2qqoB1 GLY 417 H 0.21 0.69 -0.37 -0.55 8.43 8.42 2qqoB1 GLY 417 HA2 -0.31 -0.01 0.13 -0.51 4.01 3.31 2qqoB1 GLY 417 HA3 -0.39 0.09 0.32 -0.51 4.01 3.52 2qqoB1 ILE 418 H -0.91 0.10 -0.01 -0.55 8.25 6.88 2qqoB1 ILE 418 HA -0.24 0.07 0.46 -0.75 4.18 3.72 2qqoB1 ILE 418 HB -0.75 -0.04 0.09 -0.04 1.89 1.15 2qqoB1 ILE 418 HG12 -0.57 0.04 -0.12 -0.04 1.49 0.80 2qqoB1 ILE 418 HG13 -1.96 -0.11 -0.10 -0.04 1.21 -1.00 2qqoB1 ILE 418 HG23 -0.29 0.03 -0.20 -0.04 0.93 0.43 2qqoB1 ILE 418 HD13 -0.86 0.03 -0.01 -0.04 0.88 -0.00 2qqoB1 ALA 419 H -0.01 0.23 0.01 -0.55 8.40 8.08 2qqoB1 ALA 419 HA -0.08 0.36 0.33 -0.75 4.34 4.21 2qqoB1 ALA 419 HB3 0.17 0.00 -0.17 -0.04 1.41 1.37 2qqoB1 LEU 420 H 0.22 0.29 0.13 -0.55 8.37 8.45 2qqoB1 LEU 420 HA 0.16 0.34 1.12 -0.75 4.35 5.22 2qqoB1 LEU 420 HB2 0.28 -0.07 -0.25 -0.04 1.64 1.55 2qqoB1 LEU 420 HB3 0.46 -0.04 0.04 -0.04 1.64 2.05 2qqoB1 LEU 420 HG 0.08 0.09 -0.17 -0.04 1.64 1.60 2qqoB1 LEU 420 HD13 0.06 0.01 0.08 -0.04 0.93 1.04 2qqoB1 LEU 420 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 2qqoB1 ARG 421 H 0.09 0.50 0.35 -0.55 8.46 8.85 2qqoB1 ARG 421 HA 0.06 0.22 0.49 -0.75 4.34 4.36 2qqoB1 ARG 421 HB2 0.03 -0.05 -0.01 -0.04 1.90 1.83 2qqoB1 ARG 421 HB3 0.00 -0.11 -0.33 -0.04 1.80 1.32 2qqoB1 ARG 421 HG2 0.05 0.16 0.01 -0.04 1.67 1.85 2qqoB1 ARG 421 HG3 0.09 -0.09 -0.29 -0.04 1.67 1.34 2qqoB1 ARG 421 HD2 0.02 -0.33 0.03 -0.04 3.22 2.90 2qqoB1 ARG 421 HD3 0.03 0.25 0.02 -0.04 3.22 3.47 2qqoB1 LEU 422 H -0.02 0.33 0.12 -0.55 8.37 8.26 2qqoB1 LEU 422 HA -0.04 0.30 1.07 -0.75 4.35 4.92 2qqoB1 LEU 422 HB2 -0.05 -0.01 -0.29 -0.04 1.64 1.25 2qqoB1 LEU 422 HB3 -0.05 0.15 0.05 -0.04 1.64 1.74 2qqoB1 LEU 422 HG -0.09 -0.10 -0.29 -0.04 1.64 1.13 2qqoB1 LEU 422 HD13 -0.14 0.02 -0.02 -0.04 0.93 0.75 2qqoB1 LEU 422 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 2qqoB1 GLU 423 H -0.02 0.70 0.42 -0.55 8.60 9.15 2qqoB1 GLU 423 HA -0.14 0.01 0.55 -0.75 4.29 3.95 2qqoB1 GLU 423 HB2 -0.08 -0.00 0.09 -0.04 2.09 2.06 2qqoB1 GLU 423 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2qqoB1 GLU 423 HG2 -0.41 0.07 0.04 -0.04 2.34 1.99 2qqoB1 GLU 423 HG3 -0.93 0.19 -0.03 -0.04 2.34 1.52 2qqoB1 LEU 424 H -0.27 -0.01 0.24 -0.55 8.37 7.79 2qqoB1 LEU 424 HA -0.04 0.33 1.09 -0.75 4.35 4.98 2qqoB1 LEU 424 HB2 -0.12 -0.09 0.07 -0.04 1.64 1.46 2qqoB1 LEU 424 HB3 -0.07 0.11 0.11 -0.04 1.64 1.76 2qqoB1 LEU 424 HG -0.10 -0.12 -0.19 -0.04 1.64 1.19 2qqoB1 LEU 424 HD13 -0.07 0.02 -0.09 -0.04 0.93 0.75 2qqoB1 LEU 424 HD23 -0.08 0.04 -0.06 -0.04 0.89 0.75 2qqoB1 PHE 425 H 0.13 0.59 0.37 -0.55 8.34 8.88 2qqoB1 PHE 425 HA -0.01 0.29 0.93 -0.75 4.62 5.08 2qqoB1 PHE 425 HB2 -0.01 -0.09 -0.04 -0.04 3.15 2.97 2qqoB1 PHE 425 HB3 -0.00 0.09 -0.24 -0.04 3.06 2.86 2qqoB1 PHE 425 HD2 -0.00 0.14 -0.49 -0.04 7.28 6.89 2qqoB1 PHE 425 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.18 2qqoB1 PHE 425 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.16 2qqoB1 GLY 426 H 0.10 0.74 0.16 -0.55 8.43 8.88 2qqoB1 GLY 426 HA2 0.06 0.10 0.19 -0.51 4.01 3.85 2qqoB1 GLY 426 HA3 0.03 0.39 0.57 -0.51 4.01 4.49 2qqoB1 CYS 427 H 0.01 0.52 0.27 -0.55 8.50 8.76 2qqoB1 CYS 427 HA 0.01 0.09 0.54 -0.75 4.58 4.46 2qqoB1 CYS 427 HB2 0.01 -0.02 0.13 -0.04 2.97 3.04 2qqoB1 CYS 427 HB3 0.02 0.07 -0.12 -0.04 2.97 2.91 2qqoB1 ARG 428 H -0.01 0.15 0.14 -0.55 8.46 8.19 2qqoB1 ARG 428 HA -0.02 0.17 0.80 -0.75 4.34 4.54 2qqoB1 ARG 428 HB2 -0.03 -0.00 0.02 -0.04 1.90 1.85 2qqoB1 ARG 428 HB3 -0.05 -0.07 0.08 -0.04 1.80 1.72 2qqoB1 ARG 428 HG2 -0.07 0.07 0.04 -0.04 1.67 1.67 2qqoB1 ARG 428 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 2qqoB1 ARG 428 HD2 -0.08 -0.01 -0.06 -0.04 3.22 3.03 2qqoB1 ARG 428 HD3 -0.09 0.05 -0.06 -0.04 3.22 3.08 2qqoB1 VAL 429 H -0.02 0.24 0.19 -0.55 8.24 8.10 2qqoB1 VAL 429 HA -0.01 0.09 0.43 -0.75 4.13 3.88 2qqoB1 VAL 429 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 2qqoB1 VAL 429 HG13 -0.02 0.06 -0.10 -0.04 0.97 0.87 2qqoB1 VAL 429 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 2qqoB1 THR 430 H -0.03 -0.00 -0.18 -0.55 8.28 7.52 2qqoB1 THR 430 HA -0.02 0.30 0.28 -0.75 4.39 4.19 2qqoB1 THR 430 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 2qqoB1 THR 430 HG23 -0.04 0.03 0.10 -0.04 1.22 1.27 2qqoB1 ASP 431 H -0.01 0.23 -0.69 -0.55 8.40 7.38 2qqoB1 ASP 431 HA 0.01 0.07 0.53 -0.75 4.63 4.48 2qqoB1 ASP 431 HB2 0.00 0.20 0.02 -0.04 2.71 2.89 2qqoB1 ASP 431 HB3 0.01 0.01 -0.10 -0.04 2.70 2.58 2qqoB1 ALA 432 H -0.01 0.19 -0.18 -0.55 8.40 7.86 2qqoB1 ALA 432 HA 0.00 0.05 0.54 -0.75 4.34 4.18 2qqoB1 ALA 432 HB3 -0.01 0.02 0.01 -0.04 1.41 1.40 2qqoB1 PRO 433 HA -0.00 0.05 0.51 -0.51 4.44 4.49 2qqoB1 PRO 433 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.21 2qqoB1 PRO 433 HB3 0.00 0.02 0.07 -0.04 2.02 2.06 2qqoB1 PRO 433 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 2qqoB1 PRO 433 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2qqoB1 PRO 433 HD2 -0.00 0.08 0.15 -0.04 3.68 3.86 2qqoB1 PRO 433 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2qqoB1 CYS 434 H -0.01 0.09 0.10 -0.55 8.50 8.13 2qqoB1 CYS 434 HA -0.02 -0.05 0.23 -0.75 4.58 3.99 2qqoB1 CYS 434 HB2 -0.01 -0.05 -0.08 -0.04 2.97 2.79 2qqoB1 CYS 434 HB3 -0.02 0.17 0.01 -0.04 2.97 3.08 2qqoB1 SER 435 H -0.02 0.11 -0.15 -0.55 8.46 7.85 2qqoB1 SER 435 HA -0.04 0.12 0.65 -0.75 4.49 4.47 2qqoB1 SER 435 HB2 -0.03 0.07 -0.69 -0.04 3.95 3.27 2qqoB1 SER 435 HB3 -0.02 0.09 -0.05 -0.04 3.93 3.90 2qqoB1 ASN 436 H -0.03 0.49 0.10 -0.55 8.53 8.55 2qqoB1 ASN 436 HA -0.03 0.05 0.67 -0.75 4.76 4.70 2qqoB1 ASN 436 HB2 -0.02 0.10 0.08 -0.04 2.88 3.00 2qqoB1 ASN 436 HB3 -0.02 0.08 0.04 -0.04 2.79 2.85 2qqoB1 ASN 436 HD21 -0.02 -0.06 0.11 -0.04 7.03 7.02 2qqoB1 ASN 436 HD22 -0.02 0.01 0.20 -0.04 7.74 7.88 2qqoB1 MET 437 H -0.02 0.14 0.19 -0.55 8.47 8.23 2qqoB1 MET 437 HA -0.01 0.19 0.82 -0.75 4.52 4.76 2qqoB1 MET 437 HB2 -0.01 0.05 0.23 -0.04 2.15 2.39 2qqoB1 MET 437 HB3 -0.00 -0.17 0.11 -0.04 2.03 1.92 2qqoB1 MET 437 HG2 -0.01 0.03 -0.03 -0.04 2.63 2.58 2qqoB1 MET 437 HG3 -0.01 0.04 0.03 -0.04 2.56 2.58 2qqoB1 MET 437 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2qqoB1 LEU 438 H -0.01 0.49 0.29 -0.55 8.37 8.59 2qqoB1 LEU 438 HA -0.01 0.16 0.21 -0.75 4.35 3.96 2qqoB1 LEU 438 HB2 -0.01 -0.08 0.05 -0.04 1.64 1.57 2qqoB1 LEU 438 HB3 -0.02 0.06 0.05 -0.04 1.64 1.70 2qqoB1 LEU 438 HG -0.02 0.12 -0.15 -0.04 1.64 1.56 2qqoB1 LEU 438 HD13 -0.01 0.00 -0.25 -0.04 0.93 0.63 2qqoB1 LEU 438 HD23 -0.02 -0.01 -0.35 -0.04 0.89 0.47 2qqoB1 GLY 439 H -0.00 -0.10 -0.07 -0.55 8.43 7.71 2qqoB1 GLY 439 HA2 -0.00 0.01 0.16 -0.51 4.01 3.67 2qqoB1 GLY 439 HA3 -0.01 0.27 0.76 -0.51 4.01 4.52 2qqoB1 MET 440 H -0.00 -0.01 0.15 -0.55 8.47 8.06 2qqoB1 MET 440 HA -0.00 0.25 0.63 -0.75 4.52 4.64 2qqoB1 MET 440 HB2 0.00 -0.19 0.42 -0.04 2.15 2.34 2qqoB1 MET 440 HB3 0.00 0.12 0.23 -0.04 2.03 2.34 2qqoB1 MET 440 HG2 0.00 -0.13 0.02 -0.04 2.63 2.48 2qqoB1 MET 440 HG3 0.00 0.02 -0.07 -0.04 2.56 2.47 2qqoB1 MET 440 HE3 0.00 0.04 -0.12 -0.04 2.10 1.98 2qqoB1 LEU 441 H 0.01 -0.06 0.07 -0.55 8.37 7.84 2qqoB1 LEU 441 HA 0.02 0.26 0.40 -0.75 4.35 4.27 2qqoB1 LEU 441 HB2 0.02 -0.02 0.13 -0.04 1.64 1.72 2qqoB1 LEU 441 HB3 0.02 -0.15 0.18 -0.04 1.64 1.65 2qqoB1 LEU 441 HG 0.04 0.11 0.08 -0.04 1.64 1.83 2qqoB1 LEU 441 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2qqoB1 LEU 441 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 2qqoB1 SER 442 H 0.02 -0.12 -0.19 -0.55 8.46 7.61 2qqoB1 SER 442 HA 0.04 0.29 0.40 -0.75 4.49 4.47 2qqoB1 SER 442 HB2 0.03 -0.03 0.10 -0.04 3.95 4.01 2qqoB1 SER 442 HB3 0.03 0.04 0.11 -0.04 3.93 4.07 2qqoB1 GLY 443 H -0.00 0.34 -0.32 -0.55 8.43 7.90 2qqoB1 GLY 443 HA2 -0.02 0.18 0.22 -0.51 4.01 3.88 2qqoB1 GLY 443 HA3 -0.03 0.05 0.63 -0.51 4.01 4.15 2qqoB1 LEU 444 H -0.01 -0.04 -0.14 -0.55 8.37 7.63 2qqoB1 LEU 444 HA -0.02 0.07 0.43 -0.75 4.35 4.09 2qqoB1 LEU 444 HB2 -0.01 -0.07 0.04 -0.04 1.64 1.56 2qqoB1 LEU 444 HB3 -0.01 0.06 0.03 -0.04 1.64 1.67 2qqoB1 LEU 444 HG -0.00 -0.07 -0.14 -0.04 1.64 1.39 2qqoB1 LEU 444 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 2qqoB1 LEU 444 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2qqoB1 ILE 445 H -0.01 0.23 -0.13 -0.55 8.25 7.79 2qqoB1 ILE 445 HA -0.02 0.11 0.72 -0.75 4.18 4.24 2qqoB1 ILE 445 HB -0.01 -0.09 -0.32 -0.04 1.89 1.44 2qqoB1 ILE 445 HG12 -0.02 0.14 -0.02 -0.04 1.49 1.55 2qqoB1 ILE 445 HG13 -0.02 0.08 -0.08 -0.04 1.21 1.15 2qqoB1 ILE 445 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 2qqoB1 ILE 445 HD13 -0.01 -0.08 -0.25 -0.04 0.88 0.50 2qqoB1 ALA 446 H -0.02 0.14 -0.02 -0.55 8.40 7.96 2qqoB1 ALA 446 HA -0.03 0.19 0.47 -0.75 4.34 4.22 2qqoB1 ALA 446 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 2qqoB1 ASP 447 H -0.04 0.16 0.13 -0.55 8.40 8.11 2qqoB1 ASP 447 HA -0.04 0.13 0.34 -0.75 4.63 4.30 2qqoB1 ASP 447 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.73 2qqoB1 ASP 447 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 2qqoB1 SER 448 H -0.00 0.05 -0.17 -0.55 8.46 7.79 2qqoB1 SER 448 HA 0.03 0.10 0.41 -0.75 4.49 4.28 2qqoB1 SER 448 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 2qqoB1 SER 448 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 2qqoB1 GLN 449 H 0.02 0.27 -0.56 -0.55 8.47 7.65 2qqoB1 GLN 449 HA 0.06 0.05 0.47 -0.75 4.36 4.18 2qqoB1 GLN 449 HB2 0.00 0.23 -0.00 -0.04 2.15 2.34 2qqoB1 GLN 449 HB3 0.00 0.17 0.20 -0.04 2.02 2.35 2qqoB1 GLN 449 HG2 -0.00 -0.04 -0.05 -0.04 2.40 2.27 2qqoB1 GLN 449 HG3 0.00 -0.14 -0.09 -0.04 2.39 2.12 2qqoB1 GLN 449 HE21 -0.03 0.07 -0.15 -0.04 6.97 6.81 2qqoB1 GLN 449 HE22 -0.04 0.38 -0.09 -0.04 7.69 7.89 2qqoB1 ILE 450 H 0.05 0.49 -0.38 -0.55 8.25 7.86 2qqoB1 ILE 450 HA 0.07 0.22 0.96 -0.75 4.18 4.67 2qqoB1 ILE 450 HB 0.05 -0.01 0.15 -0.04 1.89 2.03 2qqoB1 ILE 450 HG12 0.02 -0.02 -0.12 -0.04 1.49 1.32 2qqoB1 ILE 450 HG13 0.01 0.03 -0.25 -0.04 1.21 0.95 2qqoB1 ILE 450 HG23 0.09 0.02 -0.07 -0.04 0.93 0.93 2qqoB1 ILE 450 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 2qqoB1 SER 451 H 0.09 0.60 0.32 -0.55 8.46 8.92 2qqoB1 SER 451 HA 0.13 0.15 0.76 -0.75 4.49 4.77 2qqoB1 SER 451 HB2 0.15 -0.03 0.07 -0.04 3.95 4.10 2qqoB1 SER 451 HB3 0.14 0.09 -0.14 -0.04 3.93 3.98 2qqoB1 ALA 452 H -0.16 0.32 0.17 -0.55 8.40 8.18 2qqoB1 ALA 452 HA -0.64 0.11 0.77 -0.75 4.34 3.83 2qqoB1 ALA 452 HB3 -0.67 0.02 -0.04 -0.04 1.41 0.68 2qqoB1 SER 453 H -1.44 0.52 0.35 -0.55 8.46 7.34 2qqoB1 SER 453 HA -1.43 0.08 0.57 -0.75 4.49 2.96 2qqoB1 SER 453 HB2 -0.65 0.10 0.13 -0.04 3.95 3.49 2qqoB1 SER 453 HB3 -2.55 0.03 0.22 -0.04 3.93 1.59 2qqoB1 SER 454 H -0.24 0.20 0.10 -0.55 8.46 7.97 2qqoB1 SER 454 HA -0.24 0.18 0.35 -0.75 4.49 4.03 2qqoB1 SER 454 HB2 -0.18 0.02 0.14 -0.04 3.95 3.89 2qqoB1 SER 454 HB3 -0.18 0.17 0.02 -0.04 3.93 3.90 2qqoB1 THR 455 H -0.25 0.29 0.13 -0.55 8.28 7.91 2qqoB1 THR 455 HA -0.40 0.30 0.84 -0.75 4.39 4.37 2qqoB1 THR 455 HB -1.28 0.02 0.03 -0.04 4.32 3.05 2qqoB1 THR 455 HG23 -1.04 -0.01 -0.29 -0.04 1.22 -0.17 2qqoB1 GLN 456 H -0.22 0.22 0.08 -0.55 8.47 8.01 2qqoB1 GLN 456 HA -0.10 0.06 0.46 -0.75 4.36 4.02 2qqoB1 GLN 456 HB2 0.03 -0.03 0.06 -0.04 2.15 2.18 2qqoB1 GLN 456 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 2qqoB1 GLN 456 HG2 0.23 -0.09 0.08 -0.04 2.40 2.57 2qqoB1 GLN 456 HG3 0.23 0.02 -0.21 -0.04 2.39 2.39 2qqoB1 GLN 456 HE21 0.13 -0.03 -0.03 -0.04 6.97 6.99 2qqoB1 GLN 456 HE22 0.14 0.36 0.02 -0.04 7.69 8.18 2qqoB1 GLU 457 H -0.03 0.11 0.20 -0.55 8.60 8.33 2qqoB1 GLU 457 HA -0.17 0.11 0.37 -0.75 4.29 3.86 2qqoB1 GLU 457 HB2 -0.09 0.03 0.15 -0.04 2.09 2.13 2qqoB1 GLU 457 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.03 2qqoB1 GLU 457 HG2 -0.85 -0.02 -0.08 -0.04 2.34 1.35 2qqoB1 GLU 457 HG3 -0.28 0.01 0.10 -0.04 2.34 2.12 2qqoB1 TYR 458 H 0.16 0.11 -0.04 -0.55 8.29 7.97 2qqoB1 TYR 458 HA 0.05 0.18 0.92 -0.75 4.56 4.95 2qqoB1 TYR 458 HB2 0.01 0.01 0.03 -0.04 3.06 3.06 2qqoB1 TYR 458 HB3 0.02 0.01 0.06 -0.04 2.98 3.03 2qqoB1 TYR 458 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.08 2qqoB1 TYR 458 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2qqoB1 LEU 459 H 0.15 0.16 0.09 -0.55 8.37 8.22 2qqoB1 LEU 459 HA 0.10 0.03 0.25 -0.75 4.35 3.98 2qqoB1 LEU 459 HB2 0.12 0.17 -0.10 -0.04 1.64 1.79 2qqoB1 LEU 459 HB3 0.08 0.01 0.10 -0.04 1.64 1.79 2qqoB1 LEU 459 HG 0.16 -0.17 -0.30 -0.04 1.64 1.28 2qqoB1 LEU 459 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 2qqoB1 LEU 459 HD23 0.06 0.01 -0.01 -0.04 0.89 0.90 2qqoB1 TRP 460 H 0.28 0.08 -0.35 -0.55 7.97 7.43 2qqoB1 TRP 460 HA 0.07 0.09 0.62 -0.75 4.62 4.64 2qqoB1 TRP 460 HB2 0.05 0.07 -0.03 -0.04 3.23 3.27 2qqoB1 TRP 460 HB3 0.01 0.00 -0.02 -0.04 3.23 3.19 2qqoB1 TRP 460 HD1 0.01 -0.01 -0.14 -0.04 7.22 7.04 2qqoB1 TRP 460 HE1 0.01 0.04 -0.13 -0.04 10.20 10.09 2qqoB1 TRP 460 HE3 0.14 0.03 0.06 -0.04 7.59 7.78 2qqoB1 TRP 460 HZ2 -0.01 0.06 -0.15 -0.04 7.44 7.29 2qqoB1 TRP 460 HZ3 0.24 0.03 -0.03 -0.04 7.13 7.34 2qqoB1 TRP 460 HH2 0.07 0.02 -0.06 -0.04 7.19 7.17 2qqoB1 SER 461 H -0.42 0.26 0.22 -0.55 8.46 7.98 2qqoB1 SER 461 HA -0.58 0.23 0.50 -0.75 4.49 3.89 2qqoB1 SER 461 HB2 -0.21 0.09 0.08 -0.04 3.95 3.87 2qqoB1 SER 461 HB3 -0.25 0.02 0.09 -0.04 3.93 3.75 2qqoB1 PRO 462 HA -0.94 0.09 0.33 -0.51 4.44 3.41 2qqoB1 PRO 462 HB2 -0.14 -0.06 0.10 -0.04 2.28 2.13 2qqoB1 PRO 462 HB3 0.00 0.21 0.15 -0.04 2.02 2.33 2qqoB1 PRO 462 HG2 -0.07 0.04 0.03 -0.04 2.03 1.99 2qqoB1 PRO 462 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 2qqoB1 PRO 462 HD2 -0.29 0.06 0.17 -0.04 3.68 3.58 2qqoB1 PRO 462 HD3 -0.45 0.18 0.11 -0.04 3.65 3.45 2qqoB1 SER 463 H -0.31 0.09 -0.31 -0.55 8.46 7.39 2qqoB1 SER 463 HA -0.11 0.13 0.45 -0.75 4.49 4.21 2qqoB1 SER 463 HB2 -0.14 -0.04 0.02 -0.04 3.95 3.75 2qqoB1 SER 463 HB3 -0.08 0.10 0.04 -0.04 3.93 3.96 2qqoB1 ALA 464 H -0.41 0.57 -0.33 -0.55 8.40 7.69 2qqoB1 ALA 464 HA -0.02 -0.05 0.39 -0.75 4.34 3.91 2qqoB1 ALA 464 HB3 -0.01 0.00 0.10 -0.04 1.41 1.45 2qqoB1 ALA 465 H -0.03 0.41 -0.43 -0.55 8.40 7.80 2qqoB1 ALA 465 HA 0.16 0.11 0.54 -0.75 4.34 4.40 2qqoB1 ALA 465 HB3 0.19 0.02 0.06 -0.04 1.41 1.64 2qqoB1 ARG 466 H 0.01 0.41 -0.36 -0.55 8.46 7.96 2qqoB1 ARG 466 HA 0.01 0.06 0.54 -0.75 4.34 4.20 2qqoB1 ARG 466 HB2 -0.00 0.01 0.09 -0.04 1.90 1.96 2qqoB1 ARG 466 HB3 0.00 0.10 -0.12 -0.04 1.80 1.75 2qqoB1 ARG 466 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 2qqoB1 ARG 466 HG3 -0.03 -0.11 0.04 -0.04 1.67 1.53 2qqoB1 ARG 466 HD2 -0.03 0.01 0.07 -0.04 3.22 3.23 2qqoB1 ARG 466 HD3 -0.01 0.25 0.05 -0.04 3.22 3.47 2qqoB1 LEU 467 H 0.01 0.38 0.16 -0.55 8.37 8.37 2qqoB1 LEU 467 HA 0.01 0.04 0.35 -0.75 4.35 4.00 2qqoB1 LEU 467 HB2 0.01 0.01 -0.27 -0.04 1.64 1.34 2qqoB1 LEU 467 HB3 0.01 -0.13 0.04 -0.04 1.64 1.52 2qqoB1 LEU 467 HG 0.01 0.05 -0.31 -0.04 1.64 1.35 2qqoB1 LEU 467 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 2qqoB1 LEU 467 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.75 2qqoB1 VAL 468 H 0.01 0.19 0.11 -0.55 8.24 8.00 2qqoB1 VAL 468 HA -0.00 0.02 0.36 -0.75 4.13 3.75 2qqoB1 VAL 468 HB 0.01 0.10 -0.22 -0.04 2.12 1.97 2qqoB1 VAL 468 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2qqoB1 VAL 468 HG23 -0.00 -0.04 -0.08 -0.04 0.95 0.79 2qqoB1 SER 469 H 0.02 0.63 -0.04 -0.55 8.46 8.53 2qqoB1 SER 469 HA 0.05 -0.05 0.29 -0.75 4.49 4.02 2qqoB1 SER 469 HB2 0.02 -0.07 0.00 -0.04 3.95 3.86 2qqoB1 SER 469 HB3 0.04 0.16 -0.04 -0.04 3.93 4.05 2qqoB1 SER 470 H 0.02 0.31 -0.24 -0.55 8.46 8.00 2qqoB1 SER 470 HA 0.02 -0.01 0.41 -0.75 4.49 4.15 2qqoB1 SER 470 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 2qqoB1 SER 470 HB3 0.03 0.09 -0.06 -0.04 3.93 3.95 2qqoB1 ARG 471 H 0.03 0.09 0.12 -0.55 8.46 8.15 2qqoB1 ARG 471 HA 0.04 0.16 0.62 -0.75 4.34 4.40 2qqoB1 ARG 471 HB2 0.04 -0.04 0.06 -0.04 1.90 1.92 2qqoB1 ARG 471 HB3 0.04 -0.03 0.14 -0.04 1.80 1.90 2qqoB1 ARG 471 HG2 0.03 -0.01 0.00 -0.04 1.67 1.64 2qqoB1 ARG 471 HG3 0.03 0.15 -0.02 -0.04 1.67 1.80 2qqoB1 ARG 471 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 2qqoB1 ARG 471 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 2qqoB1 SER 472 H 0.07 0.05 -0.41 -0.55 8.46 7.63 2qqoB1 SER 472 HA 0.16 0.27 0.51 -0.75 4.49 4.67 2qqoB1 SER 472 HB2 0.36 0.06 0.10 -0.04 3.95 4.43 2qqoB1 SER 472 HB3 0.15 0.04 -0.11 -0.04 3.93 3.97 2qqoB1 GLY 473 H 0.15 0.24 0.20 -0.55 8.43 8.48 2qqoB1 GLY 473 HA2 0.02 0.27 0.29 -0.51 4.01 4.07 2qqoB1 GLY 473 HA3 -0.24 -0.00 0.39 -0.51 4.01 3.66 2qqoB1 TRP 474 H 0.12 0.82 0.26 -0.55 7.97 8.62 2qqoB1 TRP 474 HA 0.20 0.05 0.79 -0.75 4.62 4.90 2qqoB1 TRP 474 HB2 0.17 -0.03 0.05 -0.04 3.23 3.39 2qqoB1 TRP 474 HB3 -0.07 0.09 0.15 -0.04 3.23 3.35 2qqoB1 TRP 474 HD1 -0.86 -0.05 -0.01 -0.04 7.22 6.26 2qqoB1 TRP 474 HE1 -0.56 0.39 0.08 -0.04 10.20 10.07 2qqoB1 TRP 474 HE3 -0.13 0.01 -0.15 -0.04 7.59 7.28 2qqoB1 TRP 474 HZ2 -0.41 -0.15 0.03 -0.04 7.44 6.87 2qqoB1 TRP 474 HZ3 -0.11 0.00 -0.17 -0.04 7.13 6.81 2qqoB1 TRP 474 HH2 -0.23 -0.10 -0.24 -0.04 7.19 6.58 2qqoB1 PHE 475 H -0.27 0.19 0.13 -0.55 8.34 7.84 2qqoB1 PHE 475 HA -0.77 0.28 0.62 -0.75 4.62 3.99 2qqoB1 PHE 475 HB2 -0.27 -0.12 0.06 -0.04 3.15 2.77 2qqoB1 PHE 475 HB3 -0.35 0.10 0.02 -0.04 3.06 2.80 2qqoB1 PHE 475 HD2 -0.11 0.14 -0.01 -0.04 7.28 7.26 2qqoB1 PHE 475 HE2 -0.01 -0.03 -0.10 -0.04 7.38 7.21 2qqoB1 PHE 475 HZ 0.01 0.10 -0.18 -0.04 7.32 7.21 2qqoB1 PRO 476 HA -0.51 0.25 0.32 -0.51 4.44 3.99 2qqoB1 PRO 476 HB2 -0.35 -0.03 -0.25 -0.04 2.28 1.61 2qqoB1 PRO 476 HB3 -0.39 -0.02 -0.01 -0.04 2.02 1.56 2qqoB1 PRO 476 HG2 -0.55 0.11 -0.14 -0.04 2.03 1.41 2qqoB1 PRO 476 HG3 -0.72 0.00 -0.04 -0.04 2.03 1.23 2qqoB1 PRO 476 HD2 -0.64 0.23 0.12 -0.04 3.68 3.35 2qqoB1 PRO 476 HD3 -1.53 0.12 -0.08 -0.04 3.65 2.12 2qqoB1 ARG 477 H -0.23 0.05 -0.20 -0.55 8.46 7.53 2qqoB1 ARG 477 HA -0.16 0.07 0.11 -0.75 4.34 3.61 2qqoB1 ARG 477 HB2 -0.16 0.05 0.06 -0.04 1.90 1.81 2qqoB1 ARG 477 HB3 -0.14 -0.07 0.03 -0.04 1.80 1.58 2qqoB1 ARG 477 HG2 -0.09 0.01 -0.17 -0.04 1.67 1.37 2qqoB1 ARG 477 HG3 -0.10 0.00 0.04 -0.04 1.67 1.58 2qqoB1 ARG 477 HD2 -0.08 0.00 0.00 -0.04 3.22 3.11 2qqoB1 ARG 477 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 2qqoB1 ILE 478 H -0.18 0.04 -0.27 -0.55 8.25 7.30 2qqoB1 ILE 478 HA -0.13 0.22 0.70 -0.75 4.18 4.22 2qqoB1 ILE 478 HB -0.11 -0.08 0.01 -0.04 1.89 1.67 2qqoB1 ILE 478 HG12 -0.07 0.06 -0.03 -0.04 1.49 1.41 2qqoB1 ILE 478 HG13 -0.08 -0.07 -0.23 -0.04 1.21 0.79 2qqoB1 ILE 478 HG23 -0.08 -0.02 -0.28 -0.04 0.93 0.52 2qqoB1 ILE 478 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 2qqoB1 PRO 479 HA -0.41 0.02 0.36 -0.51 4.44 3.89 2qqoB1 PRO 479 HB2 -0.18 0.10 -0.01 -0.04 2.28 2.15 2qqoB1 PRO 479 HB3 -0.18 0.20 0.08 -0.04 2.02 2.08 2qqoB1 PRO 479 HG2 -0.19 0.03 0.01 -0.04 2.03 1.83 2qqoB1 PRO 479 HG3 -0.20 0.13 -0.06 -0.04 2.03 1.87 2qqoB1 PRO 479 HD2 -0.15 0.03 0.08 -0.04 3.68 3.60 2qqoB1 PRO 479 HD3 -0.17 0.37 -0.21 -0.04 3.65 3.60 2qqoB1 GLN 480 H -0.15 0.11 -0.34 -0.55 8.47 7.55 2qqoB1 GLN 480 HA -0.07 0.09 0.70 -0.75 4.36 4.32 2qqoB1 GLN 480 HB2 -0.02 -0.06 0.09 -0.04 2.15 2.12 2qqoB1 GLN 480 HB3 0.09 0.02 0.09 -0.04 2.02 2.17 2qqoB1 GLN 480 HG2 -0.01 0.03 -0.15 -0.04 2.40 2.24 2qqoB1 GLN 480 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.33 2qqoB1 GLN 480 HE21 0.23 -0.06 -0.01 -0.04 6.97 7.09 2qqoB1 GLN 480 HE22 0.10 0.19 -0.09 -0.04 7.69 7.85 2qqoB1 ALA 481 H -0.53 0.16 -0.20 -0.55 8.40 7.29 2qqoB1 ALA 481 HA -0.06 0.08 0.22 -0.75 4.34 3.82 2qqoB1 ALA 481 HB3 -0.28 0.01 0.01 -0.04 1.41 1.11 2qqoB1 GLN 482 H 0.07 0.08 0.10 -0.55 8.47 8.16 2qqoB1 GLN 482 HA 0.23 0.26 0.89 -0.75 4.36 4.98 2qqoB1 GLN 482 HB2 0.10 -0.09 0.09 -0.04 2.15 2.21 2qqoB1 GLN 482 HB3 0.11 0.10 -0.02 -0.04 2.02 2.17 2qqoB1 GLN 482 HG2 0.06 -0.04 -0.08 -0.04 2.40 2.30 2qqoB1 GLN 482 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.38 2qqoB1 GLN 482 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.95 2qqoB1 GLN 482 HE22 0.08 0.00 -0.17 -0.04 7.69 7.56 2qqoB1 PRO 483 HA 0.48 0.10 0.41 -0.51 4.44 4.93 2qqoB1 PRO 483 HB2 0.09 -0.04 0.13 -0.04 2.28 2.42 2qqoB1 PRO 483 HB3 0.09 0.16 0.20 -0.04 2.02 2.43 2qqoB1 PRO 483 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.08 2qqoB1 PRO 483 HG3 -0.11 0.14 0.12 -0.04 2.03 2.14 2qqoB1 PRO 483 HD2 0.12 0.04 0.19 -0.04 3.68 3.99 2qqoB1 PRO 483 HD3 0.23 0.22 0.20 -0.04 3.65 4.27 2qqoB1 GLY 484 H 0.35 0.35 0.28 -0.55 8.43 8.86 2qqoB1 GLY 484 HA2 0.35 0.01 0.27 -0.51 4.01 4.13 2qqoB1 GLY 484 HA3 0.18 0.10 0.44 -0.51 4.01 4.23 2qqoB1 GLU 485 H 0.22 0.46 -0.08 -0.55 8.60 8.66 2qqoB1 GLU 485 HA 0.24 0.14 0.66 -0.75 4.29 4.58 2qqoB1 GLU 485 HB2 0.09 -0.01 0.09 -0.04 2.09 2.22 2qqoB1 GLU 485 HB3 0.08 -0.05 0.02 -0.04 1.99 2.00 2qqoB1 GLU 485 HG2 0.12 0.02 -0.10 -0.04 2.34 2.34 2qqoB1 GLU 485 HG3 0.12 0.09 -0.16 -0.04 2.34 2.35 2qqoB1 GLU 486 H 0.18 0.09 0.06 -0.55 8.60 8.39 2qqoB1 GLU 486 HA -0.15 0.10 0.77 -0.75 4.29 4.25 2qqoB1 GLU 486 HB2 0.07 0.04 0.08 -0.04 2.09 2.23 2qqoB1 GLU 486 HB3 0.15 0.00 0.05 -0.04 1.99 2.15 2qqoB1 GLU 486 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.20 2qqoB1 GLU 486 HG3 -0.21 0.06 -0.02 -0.04 2.34 2.13 2qqoB1 TRP 487 H -0.59 0.07 0.28 -0.55 7.97 7.18 2qqoB1 TRP 487 HA -0.35 0.38 0.70 -0.75 4.62 4.61 2qqoB1 TRP 487 HB2 -0.80 -0.01 -0.16 -0.04 3.23 2.21 2qqoB1 TRP 487 HB3 -1.73 0.09 -0.20 -0.04 3.23 1.35 2qqoB1 TRP 487 HD1 -0.17 0.14 -0.38 -0.04 7.22 6.77 2qqoB1 TRP 487 HE1 -0.11 0.05 -0.04 -0.04 10.20 10.06 2qqoB1 TRP 487 HE3 -0.39 0.03 -0.60 -0.04 7.59 6.59 2qqoB1 TRP 487 HZ2 -0.14 0.03 -0.08 -0.04 7.44 7.22 2qqoB1 TRP 487 HZ3 -0.17 -0.01 -0.40 -0.04 7.13 6.51 2qqoB1 TRP 487 HH2 -0.11 0.04 -0.20 -0.04 7.19 6.88 2qqoB1 LEU 488 H -0.28 0.55 0.33 -0.55 8.37 8.42 2qqoB1 LEU 488 HA -0.82 0.16 1.02 -0.75 4.35 3.96 2qqoB1 LEU 488 HB2 -1.43 -0.01 0.05 -0.04 1.64 0.21 2qqoB1 LEU 488 HB3 -0.37 -0.05 0.16 -0.04 1.64 1.34 2qqoB1 LEU 488 HG -0.27 0.06 -0.17 -0.04 1.64 1.22 2qqoB1 LEU 488 HD13 -0.79 0.02 0.03 -0.04 0.93 0.15 2qqoB1 LEU 488 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.65 2qqoB1 GLN 489 H -0.04 0.84 0.30 -0.55 8.47 9.02 2qqoB1 GLN 489 HA 0.07 0.34 1.15 -0.75 4.36 5.16 2qqoB1 GLN 489 HB2 0.10 -0.06 -0.25 -0.04 2.15 1.90 2qqoB1 GLN 489 HB3 0.35 -0.04 -0.15 -0.04 2.02 2.13 2qqoB1 GLN 489 HG2 0.26 0.02 -0.53 -0.04 2.40 2.10 2qqoB1 GLN 489 HG3 0.28 -0.00 -0.20 -0.04 2.39 2.43 2qqoB1 GLN 489 HE21 0.22 0.02 -0.15 -0.04 6.97 7.02 2qqoB1 GLN 489 HE22 0.34 0.02 -0.24 -0.04 7.69 7.78 2qqoB1 VAL 490 H 0.13 0.54 0.32 -0.55 8.24 8.67 2qqoB1 VAL 490 HA 0.06 0.28 0.97 -0.75 4.13 4.69 2qqoB1 VAL 490 HB 0.05 -0.06 0.09 -0.04 2.12 2.16 2qqoB1 VAL 490 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 2qqoB1 VAL 490 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.64 2qqoB1 ASP 491 H 0.06 0.81 0.27 -0.55 8.40 8.99 2qqoB1 ASP 491 HA -0.28 0.10 0.86 -0.75 4.63 4.55 2qqoB1 ASP 491 HB2 0.13 -0.02 0.05 -0.04 2.71 2.83 2qqoB1 ASP 491 HB3 0.02 0.09 0.23 -0.04 2.70 3.00 2qqoB1 LEU 492 H -0.23 0.85 0.25 -0.55 8.37 8.69 2qqoB1 LEU 492 HA -0.06 0.05 0.44 -0.75 4.35 4.03 2qqoB1 LEU 492 HB2 -0.11 0.11 0.13 -0.04 1.64 1.74 2qqoB1 LEU 492 HB3 -0.06 -0.02 0.10 -0.04 1.64 1.62 2qqoB1 LEU 492 HG -0.04 0.09 -0.13 -0.04 1.64 1.52 2qqoB1 LEU 492 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2qqoB1 LEU 492 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 2qqoB1 GLY 493 H -0.20 0.02 -0.33 -0.55 8.43 7.37 2qqoB1 GLY 493 HA2 -0.08 -0.03 0.27 -0.51 4.01 3.66 2qqoB1 GLY 493 HA3 -0.06 0.17 0.59 -0.51 4.01 4.20 2qqoB1 THR 494 H -0.07 0.42 -0.21 -0.55 8.28 7.87 2qqoB1 THR 494 HA -0.06 0.10 0.30 -0.75 4.39 3.97 2qqoB1 THR 494 HB -0.03 0.06 0.13 -0.04 4.32 4.43 2qqoB1 THR 494 HG23 -0.03 0.00 0.05 -0.04 1.22 1.20 2qqoB1 PRO 495 HA -0.05 0.11 0.45 -0.51 4.44 4.44 2qqoB1 PRO 495 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 2qqoB1 PRO 495 HB3 -0.02 -0.03 -0.05 -0.04 2.02 1.89 2qqoB1 PRO 495 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 2qqoB1 PRO 495 HG3 -0.03 0.02 0.03 -0.04 2.03 2.02 2qqoB1 PRO 495 HD2 -0.03 0.09 0.18 -0.04 3.68 3.89 2qqoB1 PRO 495 HD3 -0.04 0.12 0.16 -0.04 3.65 3.85 2qqoB1 LYS 496 H -0.02 0.69 0.42 -0.55 8.42 8.95 2qqoB1 LYS 496 HA -0.02 0.15 0.92 -0.75 4.32 4.62 2qqoB1 LYS 496 HB2 -0.01 -0.04 -0.09 -0.04 1.87 1.68 2qqoB1 LYS 496 HB3 -0.02 0.08 0.09 -0.04 1.79 1.90 2qqoB1 LYS 496 HG2 -0.04 0.15 -0.32 -0.04 1.46 1.21 2qqoB1 LYS 496 HG3 -0.03 -0.07 -0.08 -0.04 1.46 1.24 2qqoB1 LYS 496 HD2 -0.02 -0.09 -0.17 -0.04 1.69 1.37 2qqoB1 LYS 496 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 2qqoB1 LYS 496 HE2 -0.03 -0.01 -0.12 -0.04 2.99 2.79 2qqoB1 LYS 496 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.95 2qqoB1 THR 497 H -0.01 0.60 0.34 -0.55 8.28 8.66 2qqoB1 THR 497 HA -0.01 0.20 0.90 -0.75 4.39 4.73 2qqoB1 THR 497 HB -0.01 -0.07 0.18 -0.04 4.32 4.38 2qqoB1 THR 497 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 2qqoB1 VAL 498 H 0.00 0.84 0.36 -0.55 8.24 8.89 2qqoB1 VAL 498 HA -0.00 0.17 0.98 -0.75 4.13 4.52 2qqoB1 VAL 498 HB 0.05 0.00 0.09 -0.04 2.12 2.23 2qqoB1 VAL 498 HG13 0.20 -0.00 -0.10 -0.04 0.97 1.03 2qqoB1 VAL 498 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.73 2qqoB1 LYS 499 H -0.09 0.77 0.49 -0.55 8.42 9.03 2qqoB1 LYS 499 HA -0.19 0.22 0.94 -0.75 4.32 4.53 2qqoB1 LYS 499 HB2 -0.07 -0.08 -0.08 -0.04 1.87 1.60 2qqoB1 LYS 499 HB3 -0.13 0.10 0.03 -0.04 1.79 1.75 2qqoB1 LYS 499 HG2 -0.12 -0.07 0.16 -0.04 1.46 1.39 2qqoB1 LYS 499 HG3 -0.06 0.06 0.13 -0.04 1.46 1.55 2qqoB1 LYS 499 HD2 -0.03 -0.11 -0.01 -0.04 1.69 1.50 2qqoB1 LYS 499 HD3 -0.04 0.21 0.02 -0.04 1.68 1.82 2qqoB1 LYS 499 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 2qqoB1 LYS 499 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 2qqoB1 GLY 500 H -0.30 0.29 0.32 -0.55 8.43 8.19 2qqoB1 GLY 500 HA2 -1.19 0.10 0.47 -0.51 4.01 2.88 2qqoB1 GLY 500 HA3 -0.37 0.07 0.52 -0.51 4.01 3.72 2qqoB1 VAL 501 H -0.04 0.58 0.38 -0.55 8.24 8.61 2qqoB1 VAL 501 HA 0.00 0.08 0.77 -0.75 4.13 4.22 2qqoB1 VAL 501 HB -0.01 0.08 0.12 -0.04 2.12 2.27 2qqoB1 VAL 501 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.97 2qqoB1 VAL 501 HG23 0.07 -0.00 -0.06 -0.04 0.95 0.92 2qqoB1 ILE 502 H -0.01 0.54 0.23 -0.55 8.25 8.47 2qqoB1 ILE 502 HA 0.02 0.30 0.92 -0.75 4.18 4.67 2qqoB1 ILE 502 HB 0.00 -0.13 0.10 -0.04 1.89 1.82 2qqoB1 ILE 502 HG12 -0.00 0.07 -0.13 -0.04 1.49 1.40 2qqoB1 ILE 502 HG13 -0.01 -0.07 -0.28 -0.04 1.21 0.81 2qqoB1 ILE 502 HG23 0.01 0.01 -0.24 -0.04 0.93 0.67 2qqoB1 ILE 502 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 2qqoB1 ILE 503 H 0.03 0.64 0.26 -0.55 8.25 8.63 2qqoB1 ILE 503 HA -0.05 0.23 1.05 -0.75 4.18 4.66 2qqoB1 ILE 503 HB -0.25 -0.05 -0.02 -0.04 1.89 1.53 2qqoB1 ILE 503 HG12 0.01 0.02 -0.05 -0.04 1.49 1.44 2qqoB1 ILE 503 HG13 -0.10 0.09 0.18 -0.04 1.21 1.34 2qqoB1 ILE 503 HG23 0.10 0.02 -0.05 -0.04 0.93 0.97 2qqoB1 ILE 503 HD13 -0.31 -0.03 -0.06 -0.04 0.88 0.44 2qqoB1 GLN 504 H 0.01 0.63 0.43 -0.55 8.47 8.99 2qqoB1 GLN 504 HA 0.03 0.12 0.69 -0.75 4.36 4.44 2qqoB1 GLN 504 HB2 0.01 -0.12 -0.22 -0.04 2.15 1.78 2qqoB1 GLN 504 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 2qqoB1 GLN 504 HG2 0.01 0.28 0.02 -0.04 2.40 2.67 2qqoB1 GLN 504 HG3 -0.00 0.03 -0.16 -0.04 2.39 2.22 2qqoB1 GLN 504 HE21 -0.03 -0.14 0.09 -0.04 6.97 6.85 2qqoB1 GLN 504 HE22 -0.04 0.73 0.21 -0.04 7.69 8.54 2qqoB1 GLY 505 H 0.04 0.16 0.01 -0.55 8.43 8.09 2qqoB1 GLY 505 HA2 0.17 0.06 0.75 -0.51 4.01 4.48 2qqoB1 GLY 505 HA3 0.19 -0.02 0.51 -0.51 4.01 4.19 2qqoB1 ALA 506 H 0.17 0.70 0.28 -0.55 8.40 9.00 2qqoB1 ALA 506 HA 0.05 0.27 0.83 -0.75 4.34 4.74 2qqoB1 ALA 506 HB3 -0.08 -0.06 -0.09 -0.04 1.41 1.14 2qqoB1 ARG 507 H 0.14 0.58 0.12 -0.55 8.46 8.75 2qqoB1 ARG 507 HA 0.24 0.08 0.79 -0.75 4.34 4.70 2qqoB1 ARG 507 HB2 0.25 -0.18 0.09 -0.04 1.90 2.02 2qqoB1 ARG 507 HB3 0.24 0.00 -0.13 -0.04 1.80 1.87 2qqoB1 ARG 507 HG2 0.09 0.13 -0.14 -0.04 1.67 1.71 2qqoB1 ARG 507 HG3 0.11 0.18 -0.50 -0.04 1.67 1.41 2qqoB1 ARG 507 HD2 0.07 0.01 -0.02 -0.04 3.22 3.24 2qqoB1 ARG 507 HD3 0.08 -0.17 -0.03 -0.04 3.22 3.06 2qqoB1 GLY 508 H 0.09 0.03 0.07 -0.55 8.43 8.07 2qqoB1 GLY 508 HA2 0.06 -0.00 0.28 -0.51 4.01 3.84 2qqoB1 GLY 508 HA3 0.09 0.27 0.18 -0.51 4.01 4.04 2qqoB1 GLY 509 H -0.01 0.05 -0.15 -0.55 8.43 7.78 2qqoB1 GLY 509 HA2 -0.01 0.21 0.91 -0.51 4.01 4.62 2qqoB1 GLY 509 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.82 2qqoB1 ASP 510 H -0.05 0.22 0.13 -0.55 8.40 8.15 2qqoB1 ASP 510 HA -0.02 0.14 0.75 -0.75 4.63 4.75 2qqoB1 ASP 510 HB2 -0.03 0.01 0.05 -0.04 2.71 2.69 2qqoB1 ASP 510 HB3 -0.03 0.04 -0.03 -0.04 2.70 2.64 2qqoB1 SER 511 H -0.02 0.12 0.06 -0.55 8.46 8.08 2qqoB1 SER 511 HA -0.09 0.20 0.44 -0.75 4.49 4.29 2qqoB1 SER 511 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2qqoB1 SER 511 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2qqoB1 ALA 517 HA -0.02 -0.04 0.19 -0.75 4.34 3.71 2qqoB1 ALA 517 HB3 -0.03 -0.02 0.15 -0.04 1.41 1.47 2qqoB1 ARG 518 H 0.01 0.18 -0.11 -0.55 8.46 7.99 2qqoB1 ARG 518 HA -0.04 0.11 0.52 -0.75 4.34 4.17 2qqoB1 ARG 518 HB2 0.16 -0.02 0.10 -0.04 1.90 2.10 2qqoB1 ARG 518 HB3 0.27 -0.04 -0.08 -0.04 1.80 1.90 2qqoB1 ARG 518 HG2 -0.54 -0.04 -0.03 -0.04 1.67 1.02 2qqoB1 ARG 518 HG3 -0.16 0.08 -0.19 -0.04 1.67 1.35 2qqoB1 ARG 518 HD2 0.06 0.07 0.06 -0.04 3.22 3.37 2qqoB1 ARG 518 HD3 0.14 -0.08 0.03 -0.04 3.22 3.26 2qqoB1 ALA 519 H 0.10 0.26 0.11 -0.55 8.40 8.33 2qqoB1 ALA 519 HA 0.01 0.13 0.72 -0.75 4.34 4.46 2qqoB1 ALA 519 HB3 0.18 0.03 -0.18 -0.04 1.41 1.39 2qqoB1 PHE 520 H -0.17 0.23 0.20 -0.55 8.34 8.05 2qqoB1 PHE 520 HA 0.08 0.30 0.50 -0.75 4.62 4.75 2qqoB1 PHE 520 HB2 0.12 0.04 0.01 -0.04 3.15 3.28 2qqoB1 PHE 520 HB3 0.12 0.04 0.03 -0.04 3.06 3.21 2qqoB1 PHE 520 HD2 0.13 0.06 -0.53 -0.04 7.28 6.90 2qqoB1 PHE 520 HE2 0.10 0.06 -0.17 -0.04 7.38 7.33 2qqoB1 PHE 520 HZ 0.11 0.04 -0.13 -0.04 7.32 7.29 2qqoB1 VAL 521 H 0.28 0.27 0.21 -0.55 8.24 8.45 2qqoB1 VAL 521 HA 0.32 0.10 0.93 -0.75 4.13 4.73 2qqoB1 VAL 521 HB 0.21 0.01 0.13 -0.04 2.12 2.42 2qqoB1 VAL 521 HG13 0.38 0.00 -0.01 -0.04 0.97 1.30 2qqoB1 VAL 521 HG23 0.18 0.05 -0.01 -0.04 0.95 1.13 2qqoB1 ARG 522 H 0.28 0.46 0.23 -0.55 8.46 8.88 2qqoB1 ARG 522 HA 0.32 0.24 0.80 -0.75 4.34 4.94 2qqoB1 ARG 522 HB2 0.11 -0.08 -0.23 -0.04 1.90 1.66 2qqoB1 ARG 522 HB3 0.16 -0.00 -0.03 -0.04 1.80 1.89 2qqoB1 ARG 522 HG2 0.41 0.22 -0.16 -0.04 1.67 2.11 2qqoB1 ARG 522 HG3 0.08 -0.07 -0.26 -0.04 1.67 1.38 2qqoB1 ARG 522 HD2 0.17 0.01 -0.11 -0.04 3.22 3.25 2qqoB1 ARG 522 HD3 -0.02 0.06 -0.30 -0.04 3.22 2.92 2qqoB1 LYS 523 H 0.29 0.32 0.26 -0.55 8.42 8.73 2qqoB1 LYS 523 HA 0.22 0.39 0.70 -0.75 4.32 4.88 2qqoB1 LYS 523 HB2 0.11 -0.22 0.06 -0.04 1.87 1.77 2qqoB1 LYS 523 HB3 0.09 0.07 0.02 -0.04 1.79 1.94 2qqoB1 LYS 523 HG2 0.09 -0.02 -0.55 -0.04 1.46 0.94 2qqoB1 LYS 523 HG3 0.03 -0.02 -0.11 -0.04 1.46 1.31 2qqoB1 LYS 523 HD2 0.03 -0.03 -0.09 -0.04 1.69 1.56 2qqoB1 LYS 523 HD3 0.08 0.12 0.10 -0.04 1.68 1.94 2qqoB1 LYS 523 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.93 2qqoB1 LYS 523 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.89 2qqoB1 PHE 524 H -0.00 0.58 0.30 -0.55 8.34 8.67 2qqoB1 PHE 524 HA 0.26 0.10 0.89 -0.75 4.62 5.11 2qqoB1 PHE 524 HB2 0.26 0.08 -0.06 -0.04 3.15 3.38 2qqoB1 PHE 524 HB3 0.25 -0.04 -0.30 -0.04 3.06 2.93 2qqoB1 PHE 524 HD2 0.19 0.02 -0.39 -0.04 7.28 7.06 2qqoB1 PHE 524 HE2 -0.02 0.11 -0.19 -0.04 7.38 7.24 2qqoB1 PHE 524 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 2qqoB1 LYS 525 H 0.48 0.61 0.37 -0.55 8.42 9.32 2qqoB1 LYS 525 HA 0.32 0.31 0.91 -0.75 4.32 5.11 2qqoB1 LYS 525 HB2 0.32 -0.04 0.06 -0.04 1.87 2.17 2qqoB1 LYS 525 HB3 0.27 0.01 0.10 -0.04 1.79 2.12 2qqoB1 LYS 525 HG2 0.09 0.16 -0.13 -0.04 1.46 1.53 2qqoB1 LYS 525 HG3 0.17 -0.07 -0.14 -0.04 1.46 1.38 2qqoB1 LYS 525 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.49 2qqoB1 LYS 525 HD3 -0.16 -0.00 -0.08 -0.04 1.68 1.40 2qqoB1 LYS 525 HE2 -0.02 0.02 -0.15 -0.04 2.99 2.80 2qqoB1 LYS 525 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.83 2qqoB1 VAL 526 H 0.37 0.26 0.23 -0.55 8.24 8.55 2qqoB1 VAL 526 HA 0.31 0.36 1.14 -0.75 4.13 5.19 2qqoB1 VAL 526 HB -0.00 -0.07 0.10 -0.04 2.12 2.11 2qqoB1 VAL 526 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 2qqoB1 VAL 526 HG23 0.12 -0.00 -0.19 -0.04 0.95 0.84 2qqoB1 SER 527 H 0.19 0.54 0.33 -0.55 8.46 8.97 2qqoB1 SER 527 HA 0.02 0.21 0.99 -0.75 4.49 4.96 2qqoB1 SER 527 HB2 -0.39 0.04 -0.09 -0.04 3.95 3.47 2qqoB1 SER 527 HB3 -1.13 -0.03 -0.10 -0.04 3.93 2.63 2qqoB1 TYR 528 H -0.05 0.59 0.41 -0.55 8.29 8.69 2qqoB1 TYR 528 HA 0.26 0.22 0.86 -0.75 4.56 5.15 2qqoB1 TYR 528 HB2 0.04 0.01 0.13 -0.04 3.06 3.21 2qqoB1 TYR 528 HB3 0.07 0.04 -0.17 -0.04 2.98 2.87 2qqoB1 TYR 528 HD2 -0.01 -0.02 -0.21 -0.04 7.15 6.86 2qqoB1 TYR 528 HE2 0.00 0.02 -0.20 -0.04 6.85 6.63 2qqoB1 SER 529 H -0.03 0.59 0.41 -0.55 8.46 8.89 2qqoB1 SER 529 HA -0.43 0.22 0.87 -0.75 4.49 4.39 2qqoB1 SER 529 HB2 -2.25 0.12 -0.38 -0.04 3.95 1.39 2qqoB1 SER 529 HB3 -1.56 0.01 -0.08 -0.04 3.93 2.26 2qqoB1 LEU 530 H -0.19 0.24 0.27 -0.55 8.37 8.15 2qqoB1 LEU 530 HA 0.01 0.03 0.90 -0.75 4.35 4.54 2qqoB1 LEU 530 HB2 -0.05 0.01 0.12 -0.04 1.64 1.68 2qqoB1 LEU 530 HB3 -0.02 0.06 0.07 -0.04 1.64 1.71 2qqoB1 LEU 530 HG 0.03 0.05 -0.14 -0.04 1.64 1.53 2qqoB1 LEU 530 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2qqoB1 LEU 530 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.63 2qqoB1 ASN 531 H -0.27 0.06 0.20 -0.55 8.53 7.98 2qqoB1 ASN 531 HA -0.08 0.24 0.55 -0.75 4.76 4.71 2qqoB1 ASN 531 HB2 -0.29 -0.08 0.25 -0.04 2.88 2.71 2qqoB1 ASN 531 HB3 -0.19 0.01 0.02 -0.04 2.79 2.58 2qqoB1 ASN 531 HD21 -0.07 0.08 0.01 -0.04 7.03 7.00 2qqoB1 ASN 531 HD22 -0.12 -0.14 0.06 -0.04 7.74 7.49 2qqoB1 GLY 532 H -0.69 0.01 -0.21 -0.55 8.43 7.00 2qqoB1 GLY 532 HA2 -1.38 0.03 0.15 -0.51 4.01 2.29 2qqoB1 GLY 532 HA3 -0.97 0.20 0.50 -0.51 4.01 3.23 2qqoB1 LYS 533 H -0.42 -0.23 -0.44 -0.55 8.42 6.78 2qqoB1 LYS 533 HA 0.06 0.25 0.77 -0.75 4.32 4.65 2qqoB1 LYS 533 HB2 -0.11 -0.09 -0.02 -0.04 1.87 1.60 2qqoB1 LYS 533 HB3 -0.03 0.02 -0.07 -0.04 1.79 1.68 2qqoB1 LYS 533 HG2 -0.03 0.05 -0.12 -0.04 1.46 1.32 2qqoB1 LYS 533 HG3 -0.11 0.06 -0.40 -0.04 1.46 0.96 2qqoB1 LYS 533 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.55 2qqoB1 LYS 533 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 2qqoB1 LYS 533 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2qqoB1 LYS 533 HE3 -0.03 0.05 -0.05 -0.04 2.99 2.92 2qqoB1 ASP 534 H -0.33 -0.10 0.09 -0.55 8.40 7.52 2qqoB1 ASP 534 HA -0.03 0.22 0.87 -0.75 4.63 4.93 2qqoB1 ASP 534 HB2 -0.18 -0.10 0.18 -0.04 2.71 2.57 2qqoB1 ASP 534 HB3 -0.09 0.10 0.03 -0.04 2.70 2.70 2qqoB1 TRP 535 H 0.11 0.24 0.17 -0.55 7.97 7.94 2qqoB1 TRP 535 HA -0.25 0.25 0.68 -0.75 4.62 4.54 2qqoB1 TRP 535 HB2 -0.21 0.01 -0.03 -0.04 3.23 2.96 2qqoB1 TRP 535 HB3 -0.31 0.03 -0.13 -0.04 3.23 2.78 2qqoB1 TRP 535 HD1 -0.18 0.22 -0.25 -0.04 7.22 6.97 2qqoB1 TRP 535 HE1 -0.26 0.18 -0.42 -0.04 10.20 9.66 2qqoB1 TRP 535 HE3 -0.21 0.02 -0.40 -0.04 7.59 6.96 2qqoB1 TRP 535 HZ2 -0.39 0.14 -0.23 -0.04 7.44 6.92 2qqoB1 TRP 535 HZ3 -0.06 0.02 -0.52 -0.04 7.13 6.53 2qqoB1 TRP 535 HH2 -0.10 0.01 -0.32 -0.04 7.19 6.74 2qqoB1 GLU 536 H -0.36 0.63 0.42 -0.55 8.60 8.75 2qqoB1 GLU 536 HA -0.07 0.13 0.79 -0.75 4.29 4.39 2qqoB1 GLU 536 HB2 -0.79 -0.00 0.09 -0.04 2.09 1.34 2qqoB1 GLU 536 HB3 -0.22 0.13 -0.00 -0.04 1.99 1.86 2qqoB1 GLU 536 HG2 -0.06 0.02 0.11 -0.04 2.34 2.37 2qqoB1 GLU 536 HG3 -0.16 -0.04 -0.17 -0.04 2.34 1.93 2qqoB1 TYR 537 H 0.16 0.14 0.15 -0.55 8.29 8.19 2qqoB1 TYR 537 HA 0.06 0.19 1.03 -0.75 4.56 5.08 2qqoB1 TYR 537 HB2 -0.02 -0.05 0.11 -0.04 3.06 3.06 2qqoB1 TYR 537 HB3 0.01 0.11 0.06 -0.04 2.98 3.11 2qqoB1 TYR 537 HD2 -0.06 0.01 -0.06 -0.04 7.15 7.01 2qqoB1 TYR 537 HE2 -0.38 -0.00 -0.11 -0.04 6.85 6.31 2qqoB1 ILE 538 H 0.24 0.63 0.34 -0.55 8.25 8.91 2qqoB1 ILE 538 HA 0.19 0.07 0.70 -0.75 4.18 4.38 2qqoB1 ILE 538 HB 0.19 -0.03 0.18 -0.04 1.89 2.18 2qqoB1 ILE 538 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.37 2qqoB1 ILE 538 HG13 -0.02 0.03 -0.06 -0.04 1.21 1.12 2qqoB1 ILE 538 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 2qqoB1 ILE 538 HD13 -1.13 0.00 -0.09 -0.04 0.88 -0.38 2qqoB1 GLN 539 H 0.09 0.16 0.14 -0.55 8.47 8.32 2qqoB1 GLN 539 HA 0.02 0.13 0.42 -0.75 4.36 4.18 2qqoB1 GLN 539 HB2 0.04 -0.03 -0.11 -0.04 2.15 2.00 2qqoB1 GLN 539 HB3 0.01 0.04 -0.27 -0.04 2.02 1.76 2qqoB1 GLN 539 HG2 0.09 0.09 -0.07 -0.04 2.40 2.47 2qqoB1 GLN 539 HG3 0.05 -0.00 -0.10 -0.04 2.39 2.30 2qqoB1 GLN 539 HE21 0.06 -0.05 -0.07 -0.04 6.97 6.86 2qqoB1 GLN 539 HE22 0.11 0.30 -0.07 -0.04 7.69 8.00 2qqoB1 ASP 540 H -0.04 0.79 0.18 -0.55 8.40 8.79 2qqoB1 ASP 540 HA -0.06 0.19 0.79 -0.75 4.63 4.80 2qqoB1 ASP 540 HB2 -0.11 0.04 0.17 -0.04 2.71 2.78 2qqoB1 ASP 540 HB3 -0.06 -0.12 0.18 -0.04 2.70 2.66 2qqoB1 PRO 541 HA 0.00 0.10 0.40 -0.51 4.44 4.44 2qqoB1 PRO 541 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 2qqoB1 PRO 541 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2qqoB1 PRO 541 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 2qqoB1 PRO 541 HG3 0.02 0.08 0.05 -0.04 2.03 2.13 2qqoB1 PRO 541 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 2qqoB1 PRO 541 HD3 -0.00 0.35 0.24 -0.04 3.65 4.19 2qqoB1 ARG 542 H -0.02 0.06 -0.26 -0.55 8.46 7.69 2qqoB1 ARG 542 HA -0.01 0.14 0.43 -0.75 4.34 4.15 2qqoB1 ARG 542 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.88 2qqoB1 ARG 542 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.78 2qqoB1 ARG 542 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2qqoB1 ARG 542 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 2qqoB1 ARG 542 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2qqoB1 ARG 542 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2qqoB1 THR 543 H -0.03 0.05 -0.04 -0.55 8.28 7.71 2qqoB1 THR 543 HA -0.02 0.14 0.60 -0.75 4.39 4.35 2qqoB1 THR 543 HB -0.03 0.04 0.09 -0.04 4.32 4.37 2qqoB1 THR 543 HG23 -0.04 -0.01 0.02 -0.04 1.22 1.15 2qqoB1 GLN 544 H -0.02 0.10 -0.66 -0.55 8.47 7.35 2qqoB1 GLN 544 HA -0.01 0.03 0.21 -0.75 4.36 3.83 2qqoB1 GLN 544 HB2 -0.01 0.08 -0.27 -0.04 2.15 1.91 2qqoB1 GLN 544 HB3 -0.01 -0.05 0.24 -0.04 2.02 2.16 2qqoB1 GLN 544 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.39 2qqoB1 GLN 544 HG3 -0.01 0.10 -0.03 -0.04 2.39 2.42 2qqoB1 GLN 544 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 2qqoB1 GLN 544 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2qqoB1 GLN 545 H -0.03 0.21 -0.09 -0.55 8.47 8.01 2qqoB1 GLN 545 HA -0.04 0.15 0.70 -0.75 4.36 4.42 2qqoB1 GLN 545 HB2 -0.05 -0.07 -0.22 -0.04 2.15 1.77 2qqoB1 GLN 545 HB3 -0.07 0.05 -0.01 -0.04 2.02 1.94 2qqoB1 GLN 545 HG2 -0.04 0.02 0.03 -0.04 2.40 2.36 2qqoB1 GLN 545 HG3 -0.03 0.18 -0.44 -0.04 2.39 2.05 2qqoB1 GLN 545 HE21 -0.04 -0.06 -0.01 -0.04 6.97 6.82 2qqoB1 GLN 545 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2qqoB1 PRO 546 HA 0.00 0.25 0.50 -0.51 4.44 4.67 2qqoB1 PRO 546 HB2 -0.20 0.00 0.05 -0.04 2.28 2.09 2qqoB1 PRO 546 HB3 -0.30 0.04 0.08 -0.04 2.02 1.80 2qqoB1 PRO 546 HG2 -0.38 0.04 0.06 -0.04 2.03 1.71 2qqoB1 PRO 546 HG3 -0.44 0.01 0.07 -0.04 2.03 1.62 2qqoB1 PRO 546 HD2 -0.12 0.11 0.19 -0.04 3.68 3.83 2qqoB1 PRO 546 HD3 -0.08 0.12 0.09 -0.04 3.65 3.74 2qqoB1 LYS 547 H -0.00 0.67 0.40 -0.55 8.42 8.94 2qqoB1 LYS 547 HA -0.14 -0.01 0.60 -0.75 4.32 4.01 2qqoB1 LYS 547 HB2 -0.17 -0.04 -0.33 -0.04 1.87 1.29 2qqoB1 LYS 547 HB3 -0.24 0.02 -0.09 -0.04 1.79 1.44 2qqoB1 LYS 547 HG2 -1.17 0.02 -0.42 -0.04 1.46 -0.15 2qqoB1 LYS 547 HG3 -0.39 -0.07 0.04 -0.04 1.46 1.00 2qqoB1 LYS 547 HD2 -0.25 -0.06 0.00 -0.04 1.69 1.35 2qqoB1 LYS 547 HD3 -0.57 0.01 -0.09 -0.04 1.68 0.99 2qqoB1 LYS 547 HE2 -0.20 -0.02 0.04 -0.04 2.99 2.77 2qqoB1 LYS 547 HE3 -0.76 0.02 -0.03 -0.04 2.99 2.18 2qqoB1 LEU 548 H -0.20 0.11 0.18 -0.55 8.37 7.91 2qqoB1 LEU 548 HA -0.05 0.24 0.80 -0.75 4.35 4.58 2qqoB1 LEU 548 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 2qqoB1 LEU 548 HB3 -0.08 -0.04 0.12 -0.04 1.64 1.60 2qqoB1 LEU 548 HG -0.01 0.00 -0.10 -0.04 1.64 1.50 2qqoB1 LEU 548 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 2qqoB1 LEU 548 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2qqoB1 PHE 549 H -0.11 0.81 0.35 -0.55 8.34 8.83 2qqoB1 PHE 549 HA -0.15 0.07 0.74 -0.75 4.62 4.53 2qqoB1 PHE 549 HB2 -1.64 0.00 0.04 -0.04 3.15 1.51 2qqoB1 PHE 549 HB3 -0.61 0.13 -0.01 -0.04 3.06 2.53 2qqoB1 PHE 549 HD2 -0.10 0.07 -0.06 -0.04 7.28 7.15 2qqoB1 PHE 549 HE2 0.12 0.08 -0.08 -0.04 7.38 7.45 2qqoB1 PHE 549 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.18 2qqoB1 GLU 550 H 0.08 0.11 0.18 -0.55 8.60 8.42 2qqoB1 GLU 550 HA 0.12 0.11 0.71 -0.75 4.29 4.48 2qqoB1 GLU 550 HB2 0.08 -0.04 0.14 -0.04 2.09 2.23 2qqoB1 GLU 550 HB3 0.12 -0.03 0.18 -0.04 1.99 2.22 2qqoB1 GLU 550 HG2 0.11 -0.06 0.01 -0.04 2.34 2.36 2qqoB1 GLU 550 HG3 0.16 0.24 -0.17 -0.04 2.34 2.53 2qqoB1 GLY 551 H 0.25 0.55 0.02 -0.55 8.43 8.70 2qqoB1 GLY 551 HA2 0.50 0.08 0.51 -0.51 4.01 4.59 2qqoB1 GLY 551 HA3 0.38 -0.03 0.04 -0.51 4.01 3.90 2qqoB1 ASN 552 H 0.28 0.62 0.26 -0.55 8.53 9.14 2qqoB1 ASN 552 HA 0.11 0.15 0.77 -0.75 4.76 5.03 2qqoB1 ASN 552 HB2 0.16 -0.03 -0.01 -0.04 2.88 2.96 2qqoB1 ASN 552 HB3 -0.06 0.03 0.15 -0.04 2.79 2.86 2qqoB1 ASN 552 HD21 0.07 0.24 -0.18 -0.04 7.03 7.11 2qqoB1 ASN 552 HD22 0.07 0.02 -0.07 -0.04 7.74 7.72 2qqoB1 MET 553 H -0.02 0.15 0.16 -0.55 8.47 8.21 2qqoB1 MET 553 HA 0.08 0.19 0.77 -0.75 4.52 4.81 2qqoB1 MET 553 HB2 0.03 -0.00 0.02 -0.04 2.15 2.16 2qqoB1 MET 553 HB3 0.06 -0.01 0.12 -0.04 2.03 2.16 2qqoB1 MET 553 HG2 0.09 0.03 -0.15 -0.04 2.63 2.56 2qqoB1 MET 553 HG3 0.07 -0.01 -0.01 -0.04 2.56 2.57 2qqoB1 MET 553 HE3 0.11 0.00 -0.07 -0.04 2.10 2.10 2qqoB1 HIS 554 H -0.29 0.23 0.14 -0.55 8.41 7.93 2qqoB1 HIS 554 HA -0.38 0.19 0.69 -0.75 4.63 4.38 2qqoB1 HIS 554 HB2 -0.10 0.10 -0.14 -0.04 3.26 3.09 2qqoB1 HIS 554 HB3 -0.16 -0.01 0.03 -0.04 3.20 3.02 2qqoB1 HIS 554 HD2 0.07 0.11 0.12 -0.04 6.97 7.23 2qqoB1 HIS 554 HE1 -0.44 0.03 -0.20 -0.04 7.75 7.10 2qqoB1 TYR 555 H -0.65 0.16 0.08 -0.55 8.29 7.34 2qqoB1 TYR 555 HA -0.06 0.10 0.46 -0.75 4.56 4.31 2qqoB1 TYR 555 HB2 0.05 0.37 0.03 -0.04 3.06 3.47 2qqoB1 TYR 555 HB3 0.04 -0.05 -0.03 -0.04 2.98 2.90 2qqoB1 TYR 555 HD2 -0.28 0.07 -0.13 -0.04 7.15 6.77 2qqoB1 TYR 555 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2qqoB1 ASP 556 H -0.46 -0.07 -0.17 -0.55 8.40 7.15 2qqoB1 ASP 556 HA -0.18 0.33 0.85 -0.75 4.63 4.87 2qqoB1 ASP 556 HB2 -0.56 0.02 -0.10 -0.04 2.71 2.03 2qqoB1 ASP 556 HB3 -0.22 -0.03 -0.07 -0.04 2.70 2.34 2qqoB1 THR 557 H 0.18 -0.06 -0.06 -0.55 8.28 7.79 2qqoB1 THR 557 HA -0.04 0.13 0.52 -0.75 4.39 4.25 2qqoB1 THR 557 HB -0.04 -0.10 0.12 -0.04 4.32 4.26 2qqoB1 THR 557 HG23 0.00 0.07 -0.02 -0.04 1.22 1.23 2qqoB1 PRO 558 HA 0.02 0.25 0.73 -0.51 4.44 4.93 2qqoB1 PRO 558 HB2 0.01 -0.06 -0.11 -0.04 2.28 2.08 2qqoB1 PRO 558 HB3 0.01 0.00 -0.04 -0.04 2.02 1.95 2qqoB1 PRO 558 HG2 -0.00 -0.04 -0.02 -0.04 2.03 1.93 2qqoB1 PRO 558 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 2qqoB1 PRO 558 HD2 -0.01 0.30 0.32 -0.04 3.68 4.25 2qqoB1 PRO 558 HD3 -0.03 0.23 0.40 -0.04 3.65 4.21 2qqoB1 ASP 559 H 0.04 0.59 0.31 -0.55 8.40 8.80 2qqoB1 ASP 559 HA 0.05 0.11 0.90 -0.75 4.63 4.93 2qqoB1 ASP 559 HB2 0.11 -0.02 -0.01 -0.04 2.71 2.74 2qqoB1 ASP 559 HB3 0.12 0.08 -0.09 -0.04 2.70 2.77 2qqoB1 ILE 560 H 0.05 0.16 0.15 -0.55 8.25 8.06 2qqoB1 ILE 560 HA 0.04 0.17 0.90 -0.75 4.18 4.53 2qqoB1 ILE 560 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 2qqoB1 ILE 560 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.36 2qqoB1 ILE 560 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.11 2qqoB1 ILE 560 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 2qqoB1 ILE 560 HD13 0.00 0.00 -0.07 -0.04 0.88 0.77 2qqoB1 ARG 561 H 0.06 0.69 0.36 -0.55 8.46 9.01 2qqoB1 ARG 561 HA 0.15 0.13 0.91 -0.75 4.34 4.77 2qqoB1 ARG 561 HB2 0.20 -0.10 0.17 -0.04 1.90 2.13 2qqoB1 ARG 561 HB3 0.31 0.02 0.07 -0.04 1.80 2.15 2qqoB1 ARG 561 HG2 0.25 -0.06 -0.40 -0.04 1.67 1.42 2qqoB1 ARG 561 HG3 0.48 0.06 -0.05 -0.04 1.67 2.12 2qqoB1 ARG 561 HD2 0.28 -0.11 0.08 -0.04 3.22 3.43 2qqoB1 ARG 561 HD3 0.19 0.19 0.04 -0.04 3.22 3.60 2qqoB1 ARG 562 H 0.08 0.14 0.14 -0.55 8.46 8.26 2qqoB1 ARG 562 HA -0.37 0.22 1.12 -0.75 4.34 4.56 2qqoB1 ARG 562 HB2 0.01 -0.08 0.08 -0.04 1.90 1.86 2qqoB1 ARG 562 HB3 -0.10 0.15 0.17 -0.04 1.80 1.99 2qqoB1 ARG 562 HG2 -0.12 0.03 -0.11 -0.04 1.67 1.43 2qqoB1 ARG 562 HG3 -0.03 -0.10 -0.13 -0.04 1.67 1.38 2qqoB1 ARG 562 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 2qqoB1 ARG 562 HD3 -0.05 0.08 -0.01 -0.04 3.22 3.20 2qqoB1 PHE 563 H -0.44 0.69 0.27 -0.55 8.34 8.30 2qqoB1 PHE 563 HA 0.14 0.04 0.52 -0.75 4.62 4.57 2qqoB1 PHE 563 HB2 0.18 -0.04 0.09 -0.04 3.15 3.34 2qqoB1 PHE 563 HB3 0.41 0.05 -0.03 -0.04 3.06 3.45 2qqoB1 PHE 563 HD2 -0.05 0.18 -0.36 -0.04 7.28 7.01 2qqoB1 PHE 563 HE2 -0.12 0.02 -0.25 -0.04 7.38 6.99 2qqoB1 PHE 563 HZ -0.02 -0.01 -0.24 -0.04 7.32 7.02 2qqoB1 ASP 564 H 0.26 0.06 0.13 -0.55 8.40 8.30 2qqoB1 ASP 564 HA 0.09 0.07 0.48 -0.75 4.63 4.51 2qqoB1 ASP 564 HB2 0.11 -0.04 0.14 -0.04 2.71 2.88 2qqoB1 ASP 564 HB3 0.07 0.08 0.07 -0.04 2.70 2.88 2qqoB1 PRO 565 HA 0.06 0.35 0.49 -0.51 4.44 4.83 2qqoB1 PRO 565 HB2 0.01 -0.03 -0.04 -0.04 2.28 2.17 2qqoB1 PRO 565 HB3 0.00 0.04 0.03 -0.04 2.02 2.04 2qqoB1 PRO 565 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 2qqoB1 PRO 565 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2qqoB1 PRO 565 HD2 0.04 -0.01 0.26 -0.04 3.68 3.93 2qqoB1 PRO 565 HD3 0.03 0.21 0.26 -0.04 3.65 4.11 2qqoB1 ILE 566 H 0.01 0.45 0.36 -0.55 8.25 8.53 2qqoB1 ILE 566 HA -0.05 0.15 0.81 -0.75 4.18 4.34 2qqoB1 ILE 566 HB -0.51 0.03 0.00 -0.04 1.89 1.37 2qqoB1 ILE 566 HG12 -0.03 0.21 0.14 -0.04 1.49 1.77 2qqoB1 ILE 566 HG13 -0.24 -0.10 -0.22 -0.04 1.21 0.61 2qqoB1 ILE 566 HG23 -0.27 0.06 -0.16 -0.04 0.93 0.52 2qqoB1 ILE 566 HD13 -0.92 -0.02 -0.13 -0.04 0.88 -0.22 2qqoB1 PRO 567 HA -0.00 0.38 1.01 -0.51 4.44 5.32 2qqoB1 PRO 567 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 2qqoB1 PRO 567 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2qqoB1 PRO 567 HG2 0.05 -0.02 0.12 -0.04 2.03 2.14 2qqoB1 PRO 567 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2qqoB1 PRO 567 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 2qqoB1 PRO 567 HD3 0.01 0.15 0.12 -0.04 3.65 3.89 2qqoB1 ALA 568 H 0.00 0.73 0.36 -0.55 8.40 8.95 2qqoB1 ALA 568 HA 0.07 0.01 0.45 -0.75 4.34 4.11 2qqoB1 ALA 568 HB3 0.10 0.04 -0.08 -0.04 1.41 1.44 2qqoB1 GLN 569 H 0.01 0.41 0.45 -0.55 8.47 8.80 2qqoB1 GLN 569 HA -0.12 0.25 0.86 -0.75 4.36 4.59 2qqoB1 GLN 569 HB2 -0.10 -0.01 -0.06 -0.04 2.15 1.94 2qqoB1 GLN 569 HB3 -0.10 0.02 0.05 -0.04 2.02 1.95 2qqoB1 GLN 569 HG2 -1.07 -0.04 -0.30 -0.04 2.40 0.94 2qqoB1 GLN 569 HG3 -0.32 -0.02 -0.20 -0.04 2.39 1.81 2qqoB1 GLN 569 HE21 -0.09 0.10 -0.14 -0.04 6.97 6.80 2qqoB1 GLN 569 HE22 -0.40 -0.13 -0.17 -0.04 7.69 6.96 2qqoB1 TYR 570 H 0.09 0.46 0.35 -0.55 8.29 8.64 2qqoB1 TYR 570 HA 0.06 0.40 1.11 -0.75 4.56 5.38 2qqoB1 TYR 570 HB2 -0.45 -0.16 0.01 -0.04 3.06 2.43 2qqoB1 TYR 570 HB3 0.25 0.08 -0.08 -0.04 2.98 3.20 2qqoB1 TYR 570 HD2 -0.07 0.00 -0.22 -0.04 7.15 6.82 2qqoB1 TYR 570 HE2 -0.04 0.11 -0.27 -0.04 6.85 6.61 2qqoB1 VAL 571 H 0.23 0.60 0.32 -0.55 8.24 8.84 2qqoB1 VAL 571 HA 0.33 0.23 1.05 -0.75 4.13 4.99 2qqoB1 VAL 571 HB 0.12 -0.05 0.08 -0.04 2.12 2.24 2qqoB1 VAL 571 HG13 0.16 0.02 -0.12 -0.04 0.97 0.98 2qqoB1 VAL 571 HG23 0.13 -0.00 -0.24 -0.04 0.95 0.79 2qqoB1 ARG 572 H 0.24 0.68 0.26 -0.55 8.46 9.08 2qqoB1 ARG 572 HA -0.01 0.39 1.08 -0.75 4.34 5.04 2qqoB1 ARG 572 HB2 -0.18 -0.08 -0.03 -0.04 1.90 1.56 2qqoB1 ARG 572 HB3 -0.41 0.02 -0.22 -0.04 1.80 1.15 2qqoB1 ARG 572 HG2 -0.47 0.02 -0.30 -0.04 1.67 0.87 2qqoB1 ARG 572 HG3 -0.45 -0.06 -0.37 -0.04 1.67 0.75 2qqoB1 ARG 572 HD2 -1.88 -0.05 -0.24 -0.04 3.22 1.01 2qqoB1 ARG 572 HD3 -1.83 0.03 -0.22 -0.04 3.22 1.16 2qqoB1 VAL 573 H -0.03 0.54 0.30 -0.55 8.24 8.51 2qqoB1 VAL 573 HA 0.27 0.29 1.01 -0.75 4.13 4.95 2qqoB1 VAL 573 HB -0.05 -0.02 0.15 -0.04 2.12 2.16 2qqoB1 VAL 573 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.68 2qqoB1 VAL 573 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 2qqoB1 TYR 574 H 0.56 0.72 0.27 -0.55 8.29 9.29 2qqoB1 TYR 574 HA 0.29 0.35 0.94 -0.75 4.56 5.39 2qqoB1 TYR 574 HB2 0.31 -0.13 0.15 -0.04 3.06 3.35 2qqoB1 TYR 574 HB3 0.28 0.03 -0.00 -0.04 2.98 3.25 2qqoB1 TYR 574 HD2 0.21 0.09 -0.27 -0.04 7.15 7.14 2qqoB1 TYR 574 HE2 -0.12 -0.01 -0.19 -0.04 6.85 6.50 2qqoB1 PRO 575 HA 0.46 0.13 0.78 -0.51 4.44 5.29 2qqoB1 PRO 575 HB2 0.33 -0.02 -0.02 -0.04 2.28 2.53 2qqoB1 PRO 575 HB3 0.39 0.04 0.07 -0.04 2.02 2.47 2qqoB1 PRO 575 HG2 0.21 0.01 -0.04 -0.04 2.03 2.17 2qqoB1 PRO 575 HG3 0.31 0.05 -0.05 -0.04 2.03 2.30 2qqoB1 PRO 575 HD2 0.30 0.09 0.11 -0.04 3.68 4.14 2qqoB1 PRO 575 HD3 0.30 0.25 0.08 -0.04 3.65 4.24 2qqoB1 GLU 576 H 0.39 0.70 0.44 -0.55 8.60 9.58 2qqoB1 GLU 576 HA 0.28 0.08 0.88 -0.75 4.29 4.77 2qqoB1 GLU 576 HB2 0.19 -0.02 -0.20 -0.04 2.09 2.01 2qqoB1 GLU 576 HB3 0.07 -0.00 -0.17 -0.04 1.99 1.84 2qqoB1 GLU 576 HG2 0.20 0.02 -0.18 -0.04 2.34 2.33 2qqoB1 GLU 576 HG3 0.09 0.01 -0.15 -0.04 2.34 2.25 2qqoB1 ARG 577 H 0.19 0.25 0.33 -0.55 8.46 8.67 2qqoB1 ARG 577 HA -0.69 0.23 0.74 -0.75 4.34 3.87 2qqoB1 ARG 577 HB2 0.02 -0.09 -0.01 -0.04 1.90 1.78 2qqoB1 ARG 577 HB3 -0.14 0.07 0.03 -0.04 1.80 1.71 2qqoB1 ARG 577 HG2 -0.14 0.05 -0.32 -0.04 1.67 1.23 2qqoB1 ARG 577 HG3 -0.05 -0.00 -0.10 -0.04 1.67 1.48 2qqoB1 ARG 577 HD2 -0.17 0.01 0.02 -0.04 3.22 3.03 2qqoB1 ARG 577 HD3 -0.30 0.06 0.07 -0.04 3.22 3.01 2qqoB1 TRP 578 H -0.57 0.37 0.20 -0.55 7.97 7.43 2qqoB1 TRP 578 HA -0.01 -0.05 0.86 -0.75 4.62 4.67 2qqoB1 TRP 578 HB2 -0.06 0.17 -0.12 -0.04 3.23 3.17 2qqoB1 TRP 578 HB3 0.02 -0.02 -0.17 -0.04 3.23 3.02 2qqoB1 TRP 578 HD1 -0.06 0.39 -0.22 -0.04 7.22 7.28 2qqoB1 TRP 578 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.11 2qqoB1 TRP 578 HE3 0.07 -0.02 -0.54 -0.04 7.59 7.06 2qqoB1 TRP 578 HZ2 -0.00 0.21 -0.12 -0.04 7.44 7.48 2qqoB1 TRP 578 HZ3 0.09 0.10 -0.46 -0.04 7.13 6.82 2qqoB1 TRP 578 HH2 0.03 -0.05 -0.51 -0.04 7.19 6.61 2qqoB1 SER 579 H -0.12 0.58 0.30 -0.55 8.46 8.68 2qqoB1 SER 579 HA -0.21 0.08 0.55 -0.75 4.49 4.16 2qqoB1 SER 579 HB2 -0.42 0.03 0.20 -0.04 3.95 3.72 2qqoB1 SER 579 HB3 -1.58 -0.01 0.12 -0.04 3.93 2.42 2qqoB1 PRO 580 HA 0.05 0.07 0.43 -0.51 4.44 4.48 2qqoB1 PRO 580 HB2 0.00 0.06 0.03 -0.04 2.28 2.34 2qqoB1 PRO 580 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2qqoB1 PRO 580 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 2qqoB1 PRO 580 HG3 -0.01 0.02 0.12 -0.04 2.03 2.12 2qqoB1 PRO 580 HD2 -0.08 0.13 0.25 -0.04 3.68 3.94 2qqoB1 PRO 580 HD3 -0.06 0.12 0.24 -0.04 3.65 3.91 2qqoB1 ALA 581 H -0.01 0.17 -0.30 -0.55 8.40 7.71 2qqoB1 ALA 581 HA -0.00 0.03 0.34 -0.75 4.34 3.95 2qqoB1 ALA 581 HB3 -0.01 0.03 -0.37 -0.04 1.41 1.02 2qqoB1 GLY 582 H 0.12 0.47 -0.51 -0.55 8.43 7.97 2qqoB1 GLY 582 HA2 -0.14 0.01 0.14 -0.51 4.01 3.51 2qqoB1 GLY 582 HA3 -0.17 0.10 0.48 -0.51 4.01 3.91 2qqoB1 ILE 583 H -0.75 0.61 0.21 -0.55 8.25 7.77 2qqoB1 ILE 583 HA -0.23 -0.04 0.33 -0.75 4.18 3.48 2qqoB1 ILE 583 HB -0.67 -0.00 0.18 -0.04 1.89 1.36 2qqoB1 ILE 583 HG12 -0.47 -0.04 -0.05 -0.04 1.49 0.89 2qqoB1 ILE 583 HG13 -1.75 0.04 0.04 -0.04 1.21 -0.50 2qqoB1 ILE 583 HG23 -0.46 0.00 -0.23 -0.04 0.93 0.21 2qqoB1 ILE 583 HD13 -0.67 -0.01 -0.04 -0.04 0.88 0.12 2qqoB1 GLY 584 H -0.06 0.19 0.04 -0.55 8.43 8.06 2qqoB1 GLY 584 HA2 -0.59 0.31 0.43 -0.51 4.01 3.65 2qqoB1 GLY 584 HA3 -0.12 0.01 0.22 -0.51 4.01 3.62 2qqoB1 MET 585 H -0.23 0.36 0.15 -0.55 8.47 8.21 2qqoB1 MET 585 HA 0.05 0.33 0.87 -0.75 4.52 5.02 2qqoB1 MET 585 HB2 0.14 -0.07 -0.36 -0.04 2.15 1.82 2qqoB1 MET 585 HB3 0.35 -0.06 -0.04 -0.04 2.03 2.25 2qqoB1 MET 585 HG2 0.07 0.02 -0.20 -0.04 2.63 2.48 2qqoB1 MET 585 HG3 0.05 0.10 0.18 -0.04 2.56 2.86 2qqoB1 MET 585 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.98 2qqoB1 ARG 586 H 0.04 0.57 0.20 -0.55 8.46 8.73 2qqoB1 ARG 586 HA 0.06 0.24 0.59 -0.75 4.34 4.47 2qqoB1 ARG 586 HB2 0.03 -0.03 -0.04 -0.04 1.90 1.82 2qqoB1 ARG 586 HB3 0.03 -0.09 -0.54 -0.04 1.80 1.15 2qqoB1 ARG 586 HG2 0.05 0.08 -0.15 -0.04 1.67 1.61 2qqoB1 ARG 586 HG3 0.02 -0.09 -0.32 -0.04 1.67 1.25 2qqoB1 ARG 586 HD2 0.03 -0.10 -0.09 -0.04 3.22 3.02 2qqoB1 ARG 586 HD3 0.04 -0.02 -0.25 -0.04 3.22 2.96 2qqoB1 LEU 587 H 0.02 0.42 0.27 -0.55 8.37 8.54 2qqoB1 LEU 587 HA -0.01 0.31 1.10 -0.75 4.35 4.99 2qqoB1 LEU 587 HB2 -0.02 0.01 -0.33 -0.04 1.64 1.25 2qqoB1 LEU 587 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 2qqoB1 LEU 587 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 2qqoB1 LEU 587 HD13 -0.09 0.03 -0.01 -0.04 0.93 0.82 2qqoB1 LEU 587 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.65 2qqoB1 GLU 588 H -0.01 0.65 0.42 -0.55 8.60 9.12 2qqoB1 GLU 588 HA 0.00 0.02 0.60 -0.75 4.29 4.16 2qqoB1 GLU 588 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 2qqoB1 GLU 588 HB3 -0.00 0.05 0.12 -0.04 1.99 2.12 2qqoB1 GLU 588 HG2 -0.00 0.05 0.05 -0.04 2.34 2.40 2qqoB1 GLU 588 HG3 -0.01 0.18 -0.08 -0.04 2.34 2.39 2qqoB1 VAL 589 H 0.00 0.04 0.20 -0.55 8.24 7.92 2qqoB1 VAL 589 HA 0.01 0.26 1.03 -0.75 4.13 4.68 2qqoB1 VAL 589 HB 0.01 -0.08 0.06 -0.04 2.12 2.07 2qqoB1 VAL 589 HG13 0.05 0.05 -0.03 -0.04 0.97 1.01 2qqoB1 VAL 589 HG23 0.04 0.01 -0.12 -0.04 0.95 0.83 2qqoB1 LEU 590 H -0.04 0.69 0.15 -0.55 8.37 8.62 2qqoB1 LEU 590 HA -0.03 0.35 1.04 -0.75 4.35 4.95 2qqoB1 LEU 590 HB2 -0.11 -0.07 -0.06 -0.04 1.64 1.36 2qqoB1 LEU 590 HB3 -0.06 0.09 -0.12 -0.04 1.64 1.51 2qqoB1 LEU 590 HG -0.04 -0.15 -0.46 -0.04 1.64 0.95 2qqoB1 LEU 590 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.61 2qqoB1 LEU 590 HD23 -0.03 0.03 -0.32 -0.04 0.89 0.53 2qqoB1 GLY 591 H -0.03 0.54 0.19 -0.55 8.43 8.58 2qqoB1 GLY 591 HA2 -0.04 0.20 0.25 -0.51 4.01 3.91 2qqoB1 GLY 591 HA3 -0.03 0.27 0.84 -0.51 4.01 4.58 2qqoB1 CYS 592 H -0.02 0.67 0.39 -0.55 8.50 9.00 2qqoB1 CYS 592 HA -0.02 0.07 0.65 -0.75 4.58 4.53 2qqoB1 CYS 592 HB2 -0.01 -0.09 0.14 -0.04 2.97 2.97 2qqoB1 CYS 592 HB3 -0.02 0.00 -0.16 -0.04 2.97 2.76 2qqoB1 ASP 593 H -0.01 0.10 0.10 -0.55 8.40 8.04 2qqoB1 ASP 593 HA -0.01 0.24 0.71 -0.75 4.63 4.81 2qqoB1 ASP 593 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 2qqoB1 ASP 593 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77