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 1pd7_1_B DATA FIRST_RESID 198 DATA SEQUENCE VRMNIQMLLE AADYLERRER EAEH 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 198 V HA 0.000 4.112 4.120 -0.014 0.000 0.244 198 V C 0.000 176.086 176.094 -0.013 0.000 1.182 198 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 198 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 199 R N 3.882 124.372 120.500 -0.016 0.000 2.865 199 R HA 0.178 4.510 4.340 -0.013 0.000 0.370 199 R C -0.813 175.477 176.300 -0.017 0.000 1.168 199 R CA -0.565 55.526 56.100 -0.016 0.000 1.058 199 R CB 0.429 30.718 30.300 -0.019 0.000 1.419 199 R HN 0.034 8.293 8.270 -0.019 0.000 0.580 200 M N 1.610 121.201 119.600 -0.015 0.000 3.011 200 M HA -0.031 4.439 4.480 -0.018 0.000 0.292 200 M C -1.096 175.197 176.300 -0.012 0.000 1.440 200 M CA 0.195 55.486 55.300 -0.015 0.000 1.552 200 M CB -0.904 31.688 32.600 -0.014 0.000 1.187 200 M HN -0.205 8.025 8.290 -0.014 0.052 0.520 201 N N 3.423 122.116 118.700 -0.012 0.000 2.545 201 N HA 0.355 5.090 4.740 -0.008 0.000 0.289 201 N C 0.332 175.837 175.510 -0.009 0.000 1.279 201 N CA -1.220 51.824 53.050 -0.009 0.000 0.824 201 N CB 3.475 41.957 38.487 -0.008 0.000 1.395 201 N HN -0.388 7.950 8.380 -0.014 0.033 0.526 202 I N 1.795 122.361 120.570 -0.006 0.000 2.567 202 I HA -0.404 3.763 4.170 -0.005 0.000 0.257 202 I C 1.029 177.143 176.117 -0.005 0.000 1.184 202 I CA 2.587 63.884 61.300 -0.005 0.000 1.451 202 I CB -0.094 37.904 38.000 -0.003 0.000 1.089 202 I HN 0.465 8.672 8.210 -0.005 0.000 0.441 203 Q N 0.759 120.555 119.800 -0.006 0.000 2.242 203 Q HA -0.392 3.946 4.340 -0.003 0.000 0.211 203 Q C 1.879 177.874 176.000 -0.009 0.000 0.992 203 Q CA 2.671 58.470 55.803 -0.006 0.000 0.889 203 Q CB -0.976 27.757 28.738 -0.007 0.000 0.913 203 Q HN 0.096 8.341 8.270 -0.006 0.022 0.422 204 M N -2.005 117.586 119.600 -0.015 0.000 2.279 204 M HA -0.244 4.218 4.480 -0.031 0.000 0.264 204 M C 2.032 178.323 176.300 -0.015 0.000 1.062 204 M CA 1.405 56.691 55.300 -0.023 0.000 1.099 204 M CB -0.513 32.071 32.600 -0.028 0.000 1.394 204 M HN -0.326 7.820 8.290 -0.014 0.136 0.426 205 L N -1.414 119.806 121.223 -0.005 0.000 2.156 205 L HA -0.231 4.112 4.340 0.004 0.000 0.208 205 L C 2.077 178.954 176.870 0.011 0.000 1.095 205 L CA 2.846 57.688 54.840 0.003 0.000 0.770 205 L CB -0.554 41.508 42.059 0.004 0.000 0.914 205 L HN 0.111 8.195 8.230 -0.005 0.143 0.439 206 L N -4.050 117.179 121.223 0.010 0.000 2.341 206 L HA -0.143 4.209 4.340 0.019 0.000 0.214 206 L C 2.395 179.279 176.870 0.023 0.000 1.115 206 L CA 1.086 55.935 54.840 0.015 0.000 0.820 206 L CB -2.015 40.050 42.059 0.010 0.000 0.944 206 L HN -0.552 7.680 8.230 0.005 0.000 0.452 207 E N 1.395 121.603 120.200 0.015 0.000 2.042 207 E HA -0.244 4.125 4.350 0.031 0.000 0.189 207 E C 1.825 178.450 176.600 0.041 0.000 0.974 207 E CA 3.091 59.500 56.400 0.016 0.000 0.806 207 E CB 0.028 29.718 29.700 -0.018 0.000 0.769 207 E HN -0.510 7.693 8.360 0.003 0.159 0.451 208 A N -0.955 121.875 122.820 0.017 0.000 1.940 208 A HA -0.392 3.950 4.320 0.036 0.000 0.219 208 A C 1.606 179.274 177.584 0.140 0.000 1.176 208 A CA 3.245 55.316 52.037 0.058 0.000 0.631 208 A CB -0.611 18.397 19.000 0.014 0.000 0.814 208 A HN 0.420 8.455 8.150 -0.008 0.111 0.446 209 A N -2.063 120.807 122.820 0.084 0.000 1.858 209 A HA -0.329 4.032 4.320 0.069 0.000 0.216 209 A C 1.838 179.467 177.584 0.075 0.000 1.190 209 A CA 3.306 55.385 52.037 0.070 0.000 0.617 209 A CB -0.568 18.456 19.000 0.040 0.000 0.827 209 A HN -0.195 7.988 8.150 0.055 0.000 0.443 210 D N -0.987 119.460 120.400 0.078 0.000 2.178 210 D HA -0.232 4.431 4.640 0.038 0.000 0.202 210 D C 1.934 178.289 176.300 0.091 0.000 0.974 210 D CA 3.936 57.975 54.000 0.066 0.000 0.841 210 D CB 0.040 40.873 40.800 0.055 0.000 0.953 210 D HN -0.721 7.693 8.370 0.073 0.000 0.478 211 Y N 1.304 121.601 120.300 -0.005 0.000 2.081 211 Y HA -0.448 4.099 4.550 -0.005 0.000 0.280 211 Y C 1.363 177.259 175.900 -0.007 0.000 1.163 211 Y CA 3.800 61.897 58.100 -0.005 0.000 1.135 211 Y CB 0.186 38.644 38.460 -0.003 0.000 0.970 211 Y HN -0.079 8.354 8.280 0.254 0.000 0.498 212 L N -3.272 117.971 121.223 0.033 0.000 2.141 212 L HA -0.470 3.726 4.340 -0.241 0.000 0.209 212 L C 2.196 179.014 176.870 -0.088 0.000 1.094 212 L CA 2.686 57.483 54.840 -0.071 0.000 0.763 212 L CB -0.400 41.695 42.059 0.060 0.000 0.908 212 L HN 0.034 8.399 8.230 0.224 0.000 0.437 213 E N -1.264 118.909 120.200 -0.044 0.000 2.058 213 E HA -0.401 3.925 4.350 -0.041 0.000 0.194 213 E C 2.608 179.162 176.600 -0.076 0.000 0.997 213 E CA 3.322 59.695 56.400 -0.046 0.000 0.801 213 E CB -0.472 29.216 29.700 -0.020 0.000 0.746 213 E HN -0.159 8.198 8.360 -0.005 0.000 0.450 214 R N -1.214 119.228 120.500 -0.096 0.000 2.115 214 R HA -0.256 4.034 4.340 -0.084 0.000 0.226 214 R C 2.487 178.687 176.300 -0.166 0.000 1.100 214 R CA 2.545 58.578 56.100 -0.111 0.000 0.980 214 R CB -0.040 30.209 30.300 -0.085 0.000 0.875 214 R HN -0.545 7.675 8.270 -0.083 0.000 0.445 215 R N -1.238 119.109 120.500 -0.255 0.000 2.096 215 R HA -0.290 3.889 4.340 -0.268 0.000 0.235 215 R C 2.531 178.724 176.300 -0.178 0.000 1.127 215 R CA 2.829 58.764 56.100 -0.275 0.000 0.968 215 R CB -0.769 29.292 30.300 -0.398 0.000 0.861 215 R HN 0.018 8.108 8.270 -0.301 0.000 0.440 216 E N -1.476 118.642 120.200 -0.137 0.000 2.110 216 E HA -0.267 4.024 4.350 -0.098 0.000 0.193 216 E C 2.572 179.103 176.600 -0.115 0.000 0.988 216 E CA 2.694 59.031 56.400 -0.105 0.000 0.804 216 E CB -0.555 29.100 29.700 -0.075 0.000 0.745 216 E HN -0.691 7.588 8.360 -0.135 0.000 0.458 217 R N -1.817 118.614 120.500 -0.115 0.000 2.148 217 R HA -0.158 4.118 4.340 -0.106 0.000 0.223 217 R C 2.268 178.471 176.300 -0.161 0.000 1.088 217 R CA 1.603 57.634 56.100 -0.116 0.000 0.985 217 R CB -0.154 30.095 30.300 -0.086 0.000 0.880 217 R HN -0.740 7.465 8.270 -0.109 0.000 0.451 218 E N -0.479 119.614 120.200 -0.178 0.000 2.072 218 E HA -0.207 4.022 4.350 -0.202 0.000 0.191 218 E C 1.516 177.863 176.600 -0.423 0.000 0.985 218 E CA 2.531 58.796 56.400 -0.224 0.000 0.801 218 E CB -0.055 29.553 29.700 -0.153 0.000 0.750 218 E HN -0.586 7.582 8.360 -0.160 0.096 0.452 219 A N -2.155 120.474 122.820 -0.318 0.000 2.015 219 A HA -0.134 4.042 4.320 -0.240 0.000 0.219 219 A C 1.587 178.949 177.584 -0.370 0.000 1.163 219 A CA 1.991 53.852 52.037 -0.293 0.000 0.646 219 A CB -0.181 18.750 19.000 -0.115 0.000 0.806 219 A HN -0.456 7.566 8.150 -0.213 0.000 0.448 220 E N -2.807 117.194 120.200 -0.332 0.000 2.046 220 E HA -0.222 4.085 4.350 -0.071 0.000 0.190 220 E C -0.424 176.106 176.600 -0.117 0.000 0.982 220 E CA 0.731 57.030 56.400 -0.168 0.000 0.800 220 E CB 0.493 30.129 29.700 -0.106 0.000 0.756 220 E HN 0.020 8.175 8.360 -0.294 0.028 0.449 221 H N 0.000 119.061 119.070 -0.015 0.000 2.539 221 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 221 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 221 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 221 H HN 0.000 7.990 8.280 -0.484 0.000 0.496