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 2kbr_1_B DATA FIRST_RESID 100 DATA SEQUENCE DDDRYLREAI QEYDNIAK 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 100 D HA 0.000 4.916 4.640 0.460 0.000 0.175 100 D C 0.000 176.385 176.300 0.142 0.000 2.045 100 D CA 0.000 54.122 54.000 0.203 0.000 0.868 100 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 101 D N -0.558 119.934 120.400 0.153 0.000 2.857 101 D HA 0.031 4.736 4.640 0.108 0.000 0.227 101 D C -0.414 175.949 176.300 0.104 0.000 1.192 101 D CA -0.291 53.773 54.000 0.107 0.000 0.857 101 D CB 1.624 42.456 40.800 0.053 0.000 1.645 101 D HN -0.504 7.956 8.370 0.149 0.000 0.482 102 D N 0.310 120.765 120.400 0.092 0.000 2.716 102 D HA -0.194 4.481 4.640 0.058 0.000 0.239 102 D C -0.607 175.727 176.300 0.057 0.000 1.125 102 D CA 1.657 55.695 54.000 0.064 0.000 0.681 102 D CB 0.100 40.924 40.800 0.040 0.000 1.070 102 D HN 0.390 8.815 8.370 0.092 0.000 0.432 103 R N -3.162 117.388 120.500 0.085 0.000 3.359 103 R HA -0.062 4.262 4.340 -0.026 0.000 0.098 103 R C -0.034 176.235 176.300 -0.052 0.000 0.779 103 R CA 1.002 57.095 56.100 -0.011 0.000 1.967 103 R CB 0.234 30.489 30.300 -0.075 0.000 1.617 103 R HN -0.328 8.032 8.270 0.151 0.000 0.469 104 Y N 0.079 120.382 120.300 0.005 0.000 2.314 104 Y HA -0.135 4.419 4.550 0.006 0.000 0.293 104 Y C 1.862 177.766 175.900 0.006 0.000 1.129 104 Y CA 2.538 60.642 58.100 0.005 0.000 1.201 104 Y CB -0.607 37.855 38.460 0.003 0.000 0.999 104 Y HN -0.182 8.351 8.280 0.421 0.000 0.541 105 L N 0.339 121.656 121.223 0.157 0.000 1.989 105 L HA -0.314 4.079 4.340 0.088 0.000 0.211 105 L C 1.873 178.779 176.870 0.060 0.000 1.071 105 L CA 3.638 58.532 54.840 0.089 0.000 0.749 105 L CB -0.334 41.765 42.059 0.066 0.000 0.890 105 L HN -0.130 8.186 8.230 0.175 0.020 0.431 106 R N -2.397 118.128 120.500 0.042 0.000 2.120 106 R HA -0.354 4.005 4.340 0.032 0.000 0.234 106 R C 2.575 178.887 176.300 0.021 0.000 1.123 106 R CA 3.517 59.633 56.100 0.026 0.000 0.975 106 R CB -0.591 29.715 30.300 0.010 0.000 0.866 106 R HN 0.261 8.557 8.270 0.043 0.000 0.446 107 E N -0.205 120.001 120.200 0.010 0.000 2.023 107 E HA -0.303 4.039 4.350 -0.014 0.000 0.196 107 E C 2.209 178.829 176.600 0.034 0.000 1.003 107 E CA 2.909 59.309 56.400 0.000 0.000 0.809 107 E CB -0.448 29.231 29.700 -0.034 0.000 0.755 107 E HN -0.666 7.587 8.360 0.009 0.113 0.449 108 A N -1.113 121.740 122.820 0.055 0.000 1.897 108 A HA -0.191 4.167 4.320 0.063 0.000 0.215 108 A C 2.224 179.853 177.584 0.075 0.000 1.181 108 A CA 2.931 55.006 52.037 0.063 0.000 0.620 108 A CB -0.393 18.641 19.000 0.057 0.000 0.821 108 A HN -0.481 7.708 8.150 0.065 0.000 0.443 109 I N -1.126 119.483 120.570 0.066 0.000 2.099 109 I HA -0.640 3.581 4.170 0.086 0.000 0.239 109 I C 2.080 178.258 176.117 0.101 0.000 1.066 109 I CA 4.370 65.717 61.300 0.079 0.000 1.324 109 I CB -0.146 37.888 38.000 0.057 0.000 1.037 109 I HN 0.330 8.574 8.210 0.057 0.000 0.401 110 Q N -1.345 118.495 119.800 0.066 0.000 2.167 110 Q HA -0.384 3.986 4.340 0.049 0.000 0.202 110 Q C 2.243 178.276 176.000 0.055 0.000 0.970 110 Q CA 3.298 59.131 55.803 0.050 0.000 0.855 110 Q CB -0.117 28.636 28.738 0.025 0.000 0.911 110 Q HN 0.207 8.383 8.270 0.051 0.125 0.438 111 E N 0.514 120.756 120.200 0.069 0.000 2.085 111 E HA -0.337 4.038 4.350 0.042 0.000 0.194 111 E C 2.155 178.819 176.600 0.106 0.000 0.994 111 E CA 3.131 59.574 56.400 0.072 0.000 0.801 111 E CB -0.501 29.244 29.700 0.075 0.000 0.743 111 E HN -0.496 7.803 8.360 0.067 0.102 0.453 112 Y N -1.098 119.206 120.300 0.006 0.000 2.314 112 Y HA -0.306 4.247 4.550 0.005 0.000 0.293 112 Y C 1.508 177.410 175.900 0.004 0.000 1.129 112 Y CA 2.782 60.885 58.100 0.005 0.000 1.201 112 Y CB 0.141 38.605 38.460 0.007 0.000 0.999 112 Y HN -0.430 7.987 8.280 0.235 0.004 0.541 113 D N -0.601 119.813 120.400 0.023 0.000 2.221 113 D HA -0.288 4.295 4.640 -0.094 0.000 0.204 113 D C 1.648 177.892 176.300 -0.093 0.000 0.982 113 D CA 2.777 56.747 54.000 -0.051 0.000 0.857 113 D CB -0.263 40.543 40.800 0.009 0.000 0.934 113 D HN -0.341 7.985 8.370 0.115 0.113 0.475 114 N N -2.073 116.589 118.700 -0.064 0.000 2.290 114 N HA -0.106 4.601 4.740 -0.055 0.000 0.179 114 N C 1.593 177.047 175.510 -0.093 0.000 1.016 114 N CA 2.188 55.202 53.050 -0.060 0.000 0.871 114 N CB 0.502 38.974 38.487 -0.025 0.000 0.987 114 N HN -0.334 7.890 8.380 -0.027 0.139 0.431 115 I N -1.545 118.948 120.570 -0.128 0.000 2.315 115 I HA -0.353 3.767 4.170 -0.083 0.000 0.248 115 I C 0.142 176.124 176.117 -0.227 0.000 1.117 115 I CA 2.113 63.325 61.300 -0.147 0.000 1.404 115 I CB 0.319 38.251 38.000 -0.112 0.000 1.071 115 I HN -0.583 7.464 8.210 -0.115 0.094 0.419 116 A N -4.865 117.735 122.820 -0.368 0.000 2.822 116 A HA -0.419 3.671 4.320 -0.383 0.000 0.287 116 A C -0.778 176.628 177.584 -0.297 0.000 1.479 116 A CA 1.023 52.865 52.037 -0.325 0.000 0.779 116 A CB -1.654 17.246 19.000 -0.167 0.000 1.022 116 A HN -0.109 7.777 8.150 -0.441 0.000 0.532 117 K N 0.000 120.138 120.400 -0.436 0.000 0.000 117 K HA 0.000 4.269 4.320 -0.084 0.000 0.000 117 K CA 0.000 56.198 56.287 -0.149 0.000 0.000 117 K CB 0.000 32.510 32.500 0.016 0.000 0.000 117 K HN 0.000 7.763 8.250 -0.785 0.015 0.000