REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o7h_1_A DATA FIRST_RESID 0 DATA SEQUENCE SRMKQLEDKV EELLSKNYHL ENRVARLEKL VGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.002 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 R N 2.055 122.556 120.500 0.002 0.000 2.081 1 R HA -0.083 4.257 4.340 0.001 0.000 0.235 1 R C 2.119 178.421 176.300 0.002 0.000 1.131 1 R CA 2.115 58.216 56.100 0.002 0.000 0.960 1 R CB -0.342 29.960 30.300 0.002 0.000 0.856 1 R HN 0.711 nan 8.270 nan 0.000 0.436 2 M N 1.258 120.860 119.600 0.002 0.000 2.117 2 M HA -0.165 4.315 4.480 0.001 0.000 0.262 2 M C 2.046 178.347 176.300 0.002 0.000 1.065 2 M CA 1.775 57.076 55.300 0.002 0.000 1.114 2 M CB -0.260 32.341 32.600 0.001 0.000 1.361 2 M HN -0.028 nan 8.290 nan 0.000 0.408 3 K N -0.598 119.804 120.400 0.002 0.000 2.057 3 K HA -0.221 4.100 4.320 0.001 0.000 0.207 3 K C 2.005 178.607 176.600 0.003 0.000 1.049 3 K CA 1.833 58.122 56.287 0.002 0.000 0.931 3 K CB -0.177 32.324 32.500 0.002 0.000 0.714 3 K HN 0.550 nan 8.250 nan 0.000 0.440 4 Q N 0.342 120.144 119.800 0.003 0.000 2.084 4 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 4 Q C 2.141 178.144 176.000 0.005 0.000 0.978 4 Q CA 1.305 57.110 55.803 0.004 0.000 0.844 4 Q CB -0.094 28.647 28.738 0.004 0.000 0.898 4 Q HN 0.211 nan 8.270 nan 0.000 0.426 5 L N 1.236 122.462 121.223 0.004 0.000 2.017 5 L HA -0.179 4.161 4.340 0.001 0.000 0.208 5 L C 1.784 178.657 176.870 0.005 0.000 1.073 5 L CA 1.852 56.695 54.840 0.005 0.000 0.745 5 L CB -0.335 41.727 42.059 0.004 0.000 0.894 5 L HN 0.152 nan 8.230 nan 0.000 0.432 6 E N -0.654 119.549 120.200 0.004 0.000 2.118 6 E HA -0.233 4.118 4.350 0.001 0.000 0.195 6 E C 1.767 178.371 176.600 0.005 0.000 0.992 6 E CA 1.305 57.708 56.400 0.004 0.000 0.804 6 E CB -0.158 29.544 29.700 0.002 0.000 0.741 6 E HN 0.540 nan 8.360 nan 0.000 0.458 7 D N 0.761 121.165 120.400 0.006 0.000 2.097 7 D HA -0.130 4.510 4.640 0.001 0.000 0.195 7 D C 1.724 178.030 176.300 0.011 0.000 0.989 7 D CA 1.107 55.112 54.000 0.008 0.000 0.827 7 D CB -0.087 40.717 40.800 0.007 0.000 0.966 7 D HN 0.087 nan 8.370 nan 0.000 0.456 8 K N 0.258 120.665 120.400 0.010 0.000 2.097 8 K HA -0.067 4.253 4.320 0.001 0.000 0.206 8 K C 2.153 178.762 176.600 0.015 0.000 1.049 8 K CA 0.547 56.841 56.287 0.013 0.000 0.933 8 K CB -0.035 32.472 32.500 0.011 0.000 0.717 8 K HN -0.000 nan 8.250 nan 0.000 0.442 9 V N 1.741 121.662 119.914 0.012 0.000 2.358 9 V HA -0.196 3.924 4.120 0.001 0.000 0.246 9 V C 2.157 178.260 176.094 0.014 0.000 1.047 9 V CA 1.642 63.949 62.300 0.012 0.000 1.035 9 V CB -0.326 31.501 31.823 0.008 0.000 0.658 9 V HN 0.268 nan 8.190 nan 0.000 0.452 10 E N 0.156 120.364 120.200 0.012 0.000 2.077 10 E HA -0.226 4.125 4.350 0.001 0.000 0.193 10 E C 2.187 178.802 176.600 0.025 0.000 0.989 10 E CA 1.224 57.632 56.400 0.013 0.000 0.800 10 E CB -0.239 29.467 29.700 0.009 0.000 0.746 10 E HN 0.694 nan 8.360 nan 0.000 0.452 11 E N 0.511 120.728 120.200 0.028 0.000 2.058 11 E HA -0.162 4.189 4.350 0.001 0.000 0.194 11 E C 2.301 178.931 176.600 0.049 0.000 0.997 11 E CA 0.887 57.311 56.400 0.039 0.000 0.801 11 E CB -0.159 29.560 29.700 0.031 0.000 0.746 11 E HN 0.171 nan 8.360 nan 0.000 0.450 12 L N 0.474 121.719 121.223 0.038 0.000 2.093 12 L HA -0.191 4.150 4.340 0.001 0.000 0.208 12 L C 2.395 179.294 176.870 0.048 0.000 1.085 12 L CA 0.735 55.598 54.840 0.040 0.000 0.755 12 L CB -0.249 41.827 42.059 0.028 0.000 0.904 12 L HN 0.168 nan 8.230 nan 0.000 0.435 13 L N -1.262 119.985 121.223 0.039 0.000 2.017 13 L HA -0.221 4.119 4.340 0.001 0.000 0.208 13 L C 2.846 179.752 176.870 0.061 0.000 1.073 13 L CA 1.390 56.252 54.840 0.038 0.000 0.745 13 L CB -0.511 41.556 42.059 0.014 0.000 0.894 13 L HN 0.235 nan 8.230 nan 0.000 0.432 14 S N -0.188 115.554 115.700 0.070 0.000 2.356 14 S HA -0.214 4.256 4.470 0.001 0.000 0.223 14 S C 2.038 176.769 174.600 0.219 0.000 1.032 14 S CA 1.446 59.722 58.200 0.127 0.000 1.005 14 S CB -0.033 63.258 63.200 0.151 0.000 0.867 14 S HN 0.292 nan 8.310 nan 0.000 0.449 15 K N 0.658 121.159 120.400 0.167 0.000 2.057 15 K HA -0.106 4.214 4.320 0.001 0.000 0.207 15 K C 2.173 178.847 176.600 0.123 0.000 1.049 15 K CA 1.620 58.002 56.287 0.158 0.000 0.931 15 K CB -0.340 32.216 32.500 0.093 0.000 0.714 15 K HN 0.458 nan 8.250 nan 0.000 0.440 16 N N 0.400 119.154 118.700 0.089 0.000 2.120 16 N HA -0.230 4.510 4.740 0.001 0.000 0.188 16 N C 1.802 177.338 175.510 0.044 0.000 1.024 16 N CA 1.098 54.182 53.050 0.057 0.000 0.852 16 N CB -0.225 38.290 38.487 0.047 0.000 1.003 16 N HN 0.203 nan 8.380 nan 0.000 0.424 17 Y N 0.779 121.041 120.300 -0.064 0.000 2.081 17 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 17 Y C 2.289 178.104 175.900 -0.142 0.000 1.163 17 Y CA 2.205 60.218 58.100 -0.146 0.000 1.135 17 Y CB -0.807 37.486 38.460 -0.279 0.000 0.970 17 Y HN 0.306 nan 8.280 nan 0.000 0.498 18 H N -0.802 118.208 119.070 -0.100 0.000 2.389 18 H HA -0.129 4.427 4.556 0.001 0.000 0.299 18 H C 2.267 177.497 175.328 -0.163 0.000 1.081 18 H CA 1.693 57.633 56.048 -0.179 0.000 1.345 18 H CB -0.517 29.258 29.762 0.020 0.000 1.393 18 H HN 0.412 nan 8.280 nan 0.000 0.520 19 L N 1.322 122.559 121.223 0.023 0.000 2.093 19 L HA -0.091 4.250 4.340 0.001 0.000 0.208 19 L C 2.464 179.300 176.870 -0.056 0.000 1.085 19 L CA 1.575 56.412 54.840 -0.005 0.000 0.755 19 L CB -0.489 41.578 42.059 0.013 0.000 0.904 19 L HN 0.182 nan 8.230 nan 0.000 0.435 20 E N -0.798 119.346 120.200 -0.094 0.000 2.118 20 E HA -0.258 4.093 4.350 0.001 0.000 0.195 20 E C 1.787 178.303 176.600 -0.141 0.000 0.992 20 E CA 1.300 57.637 56.400 -0.105 0.000 0.804 20 E CB 0.004 29.642 29.700 -0.103 0.000 0.741 20 E HN 0.530 nan 8.360 nan 0.000 0.458 21 N N 0.639 119.196 118.700 -0.239 0.000 2.120 21 N HA -0.149 4.591 4.740 0.001 0.000 0.188 21 N C 1.763 177.211 175.510 -0.103 0.000 1.024 21 N CA 1.063 53.989 53.050 -0.207 0.000 0.852 21 N CB -0.285 38.015 38.487 -0.313 0.000 1.003 21 N HN 0.185 nan 8.380 nan 0.000 0.424 22 R N 0.193 120.648 120.500 -0.075 0.000 2.096 22 R HA -0.015 4.326 4.340 0.001 0.000 0.235 22 R C 2.092 178.371 176.300 -0.036 0.000 1.127 22 R CA 0.800 56.875 56.100 -0.041 0.000 0.968 22 R CB -0.276 30.009 30.300 -0.025 0.000 0.861 22 R HN 0.048 nan 8.270 nan 0.000 0.440 23 V N 0.705 120.594 119.914 -0.041 0.000 2.358 23 V HA -0.199 3.922 4.120 0.001 0.000 0.246 23 V C 2.392 178.467 176.094 -0.031 0.000 1.047 23 V CA 1.870 64.152 62.300 -0.031 0.000 1.035 23 V CB -0.658 31.148 31.823 -0.029 0.000 0.658 23 V HN 0.401 nan 8.190 nan 0.000 0.452 24 A N 0.325 123.120 122.820 -0.042 0.000 1.908 24 A HA -0.291 4.030 4.320 0.001 0.000 0.218 24 A C 2.381 179.948 177.584 -0.028 0.000 1.181 24 A CA 2.274 54.290 52.037 -0.036 0.000 0.627 24 A CB -0.586 18.386 19.000 -0.047 0.000 0.818 24 A HN 0.526 nan 8.150 nan 0.000 0.445 25 R N -0.292 120.190 120.500 -0.030 0.000 2.073 25 R HA -0.084 4.256 4.340 0.001 0.000 0.234 25 R C 1.998 178.288 176.300 -0.016 0.000 1.134 25 R CA 1.710 57.797 56.100 -0.021 0.000 0.952 25 R CB -0.492 29.795 30.300 -0.021 0.000 0.850 25 R HN 0.494 nan 8.270 nan 0.000 0.433 26 L N 0.571 121.784 121.223 -0.017 0.000 2.042 26 L HA -0.207 4.133 4.340 0.001 0.000 0.210 26 L C 2.406 179.269 176.870 -0.011 0.000 1.076 26 L CA 1.786 56.618 54.840 -0.013 0.000 0.749 26 L CB -0.447 41.605 42.059 -0.013 0.000 0.893 26 L HN 0.363 nan 8.230 nan 0.000 0.432 27 E N -0.000 120.192 120.200 -0.013 0.000 2.110 27 E HA -0.233 4.117 4.350 0.001 0.000 0.193 27 E C 2.192 178.786 176.600 -0.009 0.000 0.988 27 E CA 1.138 57.531 56.400 -0.011 0.000 0.804 27 E CB 0.025 29.718 29.700 -0.012 0.000 0.745 27 E HN 0.415 nan 8.360 nan 0.000 0.458 28 K N 0.529 120.923 120.400 -0.010 0.000 2.057 28 K HA -0.115 4.206 4.320 0.001 0.000 0.207 28 K C 2.131 178.727 176.600 -0.006 0.000 1.049 28 K CA 0.989 57.272 56.287 -0.008 0.000 0.931 28 K CB -0.074 32.421 32.500 -0.008 0.000 0.714 28 K HN 0.075 nan 8.250 nan 0.000 0.440 29 L N 0.330 121.549 121.223 -0.007 0.000 2.056 29 L HA -0.156 4.184 4.340 0.001 0.000 0.207 29 L C 2.225 179.092 176.870 -0.005 0.000 1.078 29 L CA 0.817 55.654 54.840 -0.006 0.000 0.749 29 L CB -0.398 41.658 42.059 -0.006 0.000 0.901 29 L HN -0.007 nan 8.230 nan 0.000 0.433 30 V N -0.088 119.823 119.914 -0.006 0.000 2.759 30 V HA -0.082 4.038 4.120 0.001 0.000 0.256 30 V C 1.929 178.020 176.094 -0.004 0.000 1.080 30 V CA 1.526 63.823 62.300 -0.005 0.000 1.101 30 V CB -0.691 31.129 31.823 -0.005 0.000 0.698 30 V HN 0.761 nan 8.190 nan 0.000 0.477 31 G N -0.242 108.556 108.800 -0.004 0.000 2.234 31 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 31 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 31 G C 0.202 175.100 174.900 -0.004 0.000 0.987 31 G CA 0.537 45.635 45.100 -0.004 0.000 0.625 31 G HN 0.531 nan 8.290 nan 0.000 0.532 32 E N 0.000 120.198 120.200 -0.004 0.000 2.725 32 E HA 0.000 4.350 4.350 0.001 0.000 0.291 32 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 32 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 32 E HN 0.000 nan 8.360 nan 0.000 0.440