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 3fm7_1_C DATA FIRST_RESID 109 DATA SEQUENCE NLSVYNVQAT NIPPKETLVY TKQTQTT 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 109 N HA 0.000 nan 4.740 nan 0.000 0.220 109 N C 0.000 175.505 175.510 -0.007 0.000 1.280 109 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 109 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 110 L N 1.234 122.455 121.223 -0.003 0.000 2.292 110 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 110 L C -0.119 176.754 176.870 0.005 0.000 1.065 110 L CA 0.240 55.079 54.840 -0.002 0.000 0.806 110 L CB 1.357 43.416 42.059 0.000 0.000 1.175 110 L HN 0.575 nan 8.230 nan 0.000 0.431 111 S N 1.065 116.771 115.700 0.010 0.000 2.776 111 S HA 0.830 5.300 4.470 -0.000 0.000 0.292 111 S C -0.774 173.853 174.600 0.044 0.000 1.187 111 S CA -0.971 57.243 58.200 0.024 0.000 0.834 111 S CB 1.563 64.777 63.200 0.023 0.000 1.199 111 S HN 0.175 nan 8.310 nan 0.000 0.514 112 V N 0.697 120.650 119.914 0.065 0.000 2.994 112 V HA 0.782 4.902 4.120 -0.000 0.000 0.318 112 V C -0.994 175.207 176.094 0.177 0.000 1.085 112 V CA -0.564 61.792 62.300 0.094 0.000 0.998 112 V CB 1.344 33.203 31.823 0.060 0.000 1.063 112 V HN 0.900 nan 8.190 nan 0.000 0.447 113 Y N 1.351 121.651 120.300 0.000 0.000 2.829 113 Y HA 0.554 5.105 4.550 0.000 0.000 0.322 113 Y C -0.916 174.984 175.900 0.000 0.000 1.357 113 Y CA -1.537 56.563 58.100 0.000 0.000 1.081 113 Y CB 1.814 40.274 38.460 0.000 0.000 1.339 113 Y HN 0.811 nan 8.280 nan 0.000 0.469 114 N N 0.432 118.543 118.700 -0.982 0.000 2.421 114 N HA 0.373 5.113 4.740 -0.000 0.000 0.285 114 N C -0.251 174.982 175.510 -0.461 0.000 1.027 114 N CA 0.057 52.724 53.050 -0.638 0.000 0.918 114 N CB 1.759 39.870 38.487 -0.627 0.000 1.152 114 N HN 0.679 nan 8.380 nan 0.000 0.485 115 V N -0.386 119.404 119.914 -0.207 0.000 3.129 115 V HA -0.283 3.837 4.120 -0.000 0.000 0.179 115 V C -0.039 175.968 176.094 -0.146 0.000 0.447 115 V CA 1.803 64.008 62.300 -0.160 0.000 1.137 115 V CB -2.962 28.757 31.823 -0.174 0.000 1.301 115 V HN 0.950 nan 8.190 nan 0.000 1.146 116 Q N -0.579 119.135 119.800 -0.143 0.000 2.834 116 Q HA 0.778 5.118 4.340 -0.000 0.000 0.271 116 Q C 0.465 176.439 176.000 -0.044 0.000 1.196 116 Q CA 0.301 56.053 55.803 -0.084 0.000 1.063 116 Q CB 1.424 30.116 28.738 -0.076 0.000 1.265 116 Q HN 1.267 nan 8.270 nan 0.000 0.526 117 A N 0.436 123.233 122.820 -0.037 0.000 3.145 117 A HA -0.121 4.199 4.320 -0.000 0.000 0.202 117 A C 0.811 178.380 177.584 -0.025 0.000 1.857 117 A CA 0.213 52.226 52.037 -0.039 0.000 2.054 117 A CB -1.462 17.513 19.000 -0.042 0.000 0.331 117 A HN 0.736 nan 8.150 nan 0.000 0.551 118 T N 0.588 115.132 114.554 -0.017 0.000 2.932 118 T HA 0.436 4.785 4.350 -0.000 0.000 0.312 118 T C -0.131 174.562 174.700 -0.011 0.000 1.071 118 T CA 0.785 62.877 62.100 -0.012 0.000 1.128 118 T CB 0.741 69.605 68.868 -0.007 0.000 0.984 118 T HN 1.004 nan 8.240 nan 0.000 0.549 119 N N 2.921 121.616 118.700 -0.010 0.000 2.571 119 N HA 0.232 4.972 4.740 -0.000 0.000 0.286 119 N C -1.161 174.346 175.510 -0.006 0.000 1.138 119 N CA -0.761 52.284 53.050 -0.008 0.000 0.859 119 N CB 1.366 39.847 38.487 -0.010 0.000 1.414 119 N HN 0.896 nan 8.380 nan 0.000 0.529 120 I N 1.649 122.216 120.570 -0.005 0.000 2.495 120 I HA 0.567 4.737 4.170 -0.000 0.000 0.277 120 I C -2.250 173.865 176.117 -0.003 0.000 1.045 120 I CA -1.478 59.820 61.300 -0.003 0.000 1.135 120 I CB 1.278 39.276 38.000 -0.003 0.000 1.241 120 I HN 0.202 nan 8.210 nan 0.000 0.469 121 P HA 0.531 nan 4.420 nan 0.000 0.289 121 P C -2.522 174.778 177.300 -0.000 0.000 1.299 121 P CA -0.832 62.267 63.100 -0.001 0.000 0.766 121 P CB -0.128 31.571 31.700 -0.001 0.000 1.226 122 P HA 0.134 nan 4.420 nan 0.000 0.302 122 P C 0.028 177.329 177.300 0.002 0.000 1.301 122 P CA 0.211 63.312 63.100 0.001 0.000 0.745 122 P CB 0.501 32.202 31.700 0.002 0.000 1.331 123 K N -3.076 117.326 120.400 0.003 0.000 2.706 123 K HA 0.071 4.391 4.320 -0.000 0.000 0.179 123 K C -0.129 176.474 176.600 0.005 0.000 1.768 123 K CA 0.210 56.499 56.287 0.003 0.000 1.281 123 K CB -0.870 31.631 32.500 0.001 0.000 1.819 123 K HN 0.175 nan 8.250 nan 0.000 0.602 124 E N 3.898 124.101 120.200 0.005 0.000 1.484 124 E HA -0.149 4.201 4.350 -0.000 0.000 0.248 124 E C -0.509 176.097 176.600 0.009 0.000 1.281 124 E CA 1.592 57.997 56.400 0.008 0.000 0.833 124 E CB -1.777 27.929 29.700 0.010 0.000 0.898 124 E HN 0.563 nan 8.360 nan 0.000 0.297 125 T N 0.331 114.888 114.554 0.005 0.000 2.781 125 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 125 T C 1.458 176.165 174.700 0.010 0.000 1.022 125 T CA -0.304 61.797 62.100 0.002 0.000 1.144 125 T CB 0.548 69.413 68.868 -0.005 0.000 1.039 125 T HN 0.338 nan 8.240 nan 0.000 0.494 126 L N 2.038 123.267 121.223 0.011 0.000 2.356 126 L HA 0.407 4.747 4.340 -0.000 0.000 0.241 126 L C 0.692 177.589 176.870 0.046 0.000 1.242 126 L CA -0.273 54.589 54.840 0.037 0.000 0.820 126 L CB -0.325 41.756 42.059 0.036 0.000 1.124 126 L HN 0.856 nan 8.230 nan 0.000 0.584 127 V N -3.439 116.545 119.914 0.116 0.000 3.036 127 V HA 0.430 4.550 4.120 -0.000 0.000 0.288 127 V C -1.552 174.762 176.094 0.365 0.000 1.407 127 V CA -1.152 61.233 62.300 0.142 0.000 0.983 127 V CB 1.473 33.349 31.823 0.088 0.000 1.128 127 V HN 0.438 nan 8.190 nan 0.000 0.439 128 Y N 0.513 120.812 120.300 -0.001 0.000 2.602 128 Y HA 0.881 5.431 4.550 -0.000 0.000 0.330 128 Y C 0.619 176.518 175.900 -0.000 0.000 1.114 128 Y CA -1.359 56.741 58.100 -0.001 0.000 1.182 128 Y CB 2.481 40.941 38.460 -0.001 0.000 1.305 128 Y HN 0.812 nan 8.280 nan 0.000 0.502 129 T N 2.299 116.914 114.554 0.102 0.000 2.963 129 T HA 0.431 4.781 4.350 -0.000 0.000 0.328 129 T C -0.619 174.102 174.700 0.035 0.000 1.048 129 T CA -0.846 61.283 62.100 0.048 0.000 1.033 129 T CB 0.418 69.290 68.868 0.006 0.000 1.010 129 T HN 0.306 nan 8.240 nan 0.000 0.469 130 K N 2.554 122.984 120.400 0.051 0.000 2.259 130 K HA 0.562 4.881 4.320 -0.000 0.000 0.249 130 K C -0.388 176.227 176.600 0.025 0.000 0.942 130 K CA -0.917 55.394 56.287 0.040 0.000 0.816 130 K CB 1.811 34.347 32.500 0.059 0.000 1.155 130 K HN 0.640 nan 8.250 nan 0.000 0.428 131 Q N 0.071 119.881 119.800 0.017 0.000 2.375 131 Q HA 0.587 4.927 4.340 -0.000 0.000 0.271 131 Q C -1.095 174.912 176.000 0.011 0.000 1.074 131 Q CA -0.948 54.862 55.803 0.012 0.000 0.808 131 Q CB 2.176 30.918 28.738 0.006 0.000 1.327 131 Q HN 0.551 nan 8.270 nan 0.000 0.441 132 T N -0.247 114.313 114.554 0.010 0.000 2.909 132 T HA 0.516 4.866 4.350 -0.000 0.000 0.299 132 T C -0.869 173.835 174.700 0.006 0.000 1.073 132 T CA -0.550 61.555 62.100 0.009 0.000 0.999 132 T CB 2.282 71.156 68.868 0.010 0.000 1.098 132 T HN 0.649 nan 8.240 nan 0.000 0.477 133 Q N 0.673 120.476 119.800 0.006 0.000 2.544 133 Q HA 0.601 4.940 4.340 -0.000 0.000 0.291 133 Q C -0.908 175.095 176.000 0.004 0.000 1.068 133 Q CA -0.789 55.017 55.803 0.004 0.000 0.785 133 Q CB 2.616 31.356 28.738 0.003 0.000 1.481 133 Q HN 1.019 nan 8.270 nan 0.000 0.430 134 T N -1.535 113.021 114.554 0.003 0.000 2.918 134 T HA 0.624 4.974 4.350 -0.000 0.000 0.286 134 T C 0.289 174.990 174.700 0.003 0.000 1.026 134 T CA -0.585 61.517 62.100 0.003 0.000 1.031 134 T CB 1.387 70.257 68.868 0.003 0.000 1.046 134 T HN 0.601 nan 8.240 nan 0.000 0.479 135 T N 0.000 114.555 114.554 0.002 0.000 3.816 135 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 135 T CA 0.000 62.101 62.100 0.002 0.000 1.349 135 T CB 0.000 68.869 68.868 0.002 0.000 0.612 135 T HN 0.000 nan 8.240 nan 0.000 0.658