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 1cfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRYLRIHPQS WVHQIALRME VL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.533 174.700 -0.278 0.000 1.109 1 T CA 0.000 62.019 62.100 -0.134 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 R N 0.531 120.698 120.500 -0.555 0.000 2.357 2 R HA 0.120 4.584 4.340 0.207 0.000 0.202 2 R C -0.293 175.720 176.300 -0.479 0.000 1.047 2 R CA 0.603 56.392 56.100 -0.519 0.000 1.034 2 R CB -0.285 29.735 30.300 -0.467 0.000 0.875 2 R HN 0.602 nan 8.270 nan 0.000 0.473 3 Y N 0.919 121.134 120.300 -0.141 0.000 2.827 3 Y HA 0.160 4.826 4.550 0.194 0.000 0.373 3 Y C 0.851 176.663 175.900 -0.148 0.000 1.198 3 Y CA -1.147 56.726 58.100 -0.378 0.000 1.589 3 Y CB -0.365 37.880 38.460 -0.358 0.000 1.682 3 Y HN -0.158 nan 8.280 nan 0.000 0.506 4 L N -0.466 120.850 121.223 0.154 0.000 2.132 4 L HA -0.087 4.377 4.340 0.207 0.000 0.165 4 L C 2.181 179.266 176.870 0.358 0.000 0.732 4 L CA 0.361 55.325 54.840 0.207 0.000 1.319 4 L CB -0.318 41.832 42.059 0.151 0.000 1.395 4 L HN 0.321 nan 8.230 nan 0.000 0.421 5 R N 0.339 121.003 120.500 0.273 0.000 2.092 5 R HA -0.007 4.457 4.340 0.207 0.000 0.226 5 R C 0.612 176.931 176.300 0.031 0.000 1.140 5 R CA 1.288 57.499 56.100 0.185 0.000 0.910 5 R CB -0.608 29.741 30.300 0.082 0.000 0.822 5 R HN 0.665 nan 8.270 nan 0.000 0.433 6 I N -0.612 119.861 120.570 -0.162 0.000 2.389 6 I HA 0.276 4.570 4.170 0.207 0.000 0.288 6 I C -0.548 175.395 176.117 -0.289 0.000 0.999 6 I CA -0.557 60.530 61.300 -0.355 0.000 1.129 6 I CB 1.924 39.917 38.000 -0.011 0.000 1.288 6 I HN 0.144 nan 8.210 nan 0.000 0.444 7 H N 5.724 124.860 119.070 0.110 0.000 2.429 7 H HA 0.321 4.995 4.556 0.197 0.000 0.237 7 H C -2.317 172.725 175.328 -0.476 0.000 1.378 7 H CA -2.276 53.750 56.048 -0.038 0.000 1.170 7 H CB -0.090 29.781 29.762 0.182 0.000 1.671 7 H HN 0.552 nan 8.280 nan 0.000 0.541 8 P HA -0.216 nan 4.420 nan 0.000 0.219 8 P C 1.633 178.285 177.300 -1.080 0.000 1.144 8 P CA 1.039 63.103 63.100 -1.727 0.000 0.806 8 P CB 0.589 31.618 31.700 -1.117 0.000 0.771 9 Q N -0.308 119.191 119.800 -0.501 0.000 2.172 9 Q HA -0.063 4.401 4.340 0.207 0.000 0.200 9 Q C 2.330 178.287 176.000 -0.071 0.000 0.964 9 Q CA 1.164 56.835 55.803 -0.221 0.000 0.855 9 Q CB -0.544 28.111 28.738 -0.138 0.000 0.918 9 Q HN 0.184 nan 8.270 nan 0.000 0.444 10 S N -0.400 115.296 115.700 -0.008 0.000 2.357 10 S HA -0.087 4.507 4.470 0.207 0.000 0.221 10 S C 1.431 176.200 174.600 0.283 0.000 1.031 10 S CA 0.860 59.167 58.200 0.178 0.000 0.982 10 S CB -0.148 63.228 63.200 0.293 0.000 0.853 10 S HN 0.461 nan 8.310 nan 0.000 0.458 11 W N 1.067 122.443 121.300 0.127 0.000 2.363 11 W HA 0.034 4.703 4.660 0.016 0.000 0.296 11 W C 2.290 178.850 176.519 0.067 0.000 1.212 11 W CA -0.009 57.385 57.345 0.081 0.000 1.260 11 W CB -1.816 27.677 29.460 0.055 0.000 1.131 11 W HN 0.130 nan 8.180 nan 0.000 0.530 12 V N 0.393 120.476 119.914 0.282 0.000 2.295 12 V HA -0.332 3.912 4.120 0.207 0.000 0.246 12 V C 2.477 178.666 176.094 0.158 0.000 1.049 12 V CA 2.653 65.062 62.300 0.182 0.000 1.024 12 V CB -0.857 31.021 31.823 0.091 0.000 0.648 12 V HN 0.160 nan 8.190 nan 0.000 0.447 13 H N 0.160 119.285 119.070 0.091 0.000 2.293 13 H HA -0.197 4.488 4.556 0.214 0.000 0.300 13 H C 2.166 177.539 175.328 0.074 0.000 1.082 13 H CA 2.382 58.472 56.048 0.071 0.000 1.308 13 H CB -0.222 29.579 29.762 0.065 0.000 1.375 13 H HN 0.472 nan 8.280 nan 0.000 0.495 14 Q N 0.021 119.752 119.800 -0.115 0.000 2.364 14 Q HA -0.050 4.414 4.340 0.207 0.000 0.209 14 Q C 1.863 177.845 176.000 -0.031 0.000 0.977 14 Q CA 1.385 57.147 55.803 -0.069 0.000 0.885 14 Q CB -0.336 28.438 28.738 0.060 0.000 0.941 14 Q HN 0.634 nan 8.270 nan 0.000 0.464 15 I N -0.393 120.182 120.570 0.008 0.000 2.296 15 I HA -0.112 4.182 4.170 0.207 0.000 0.242 15 I C 2.087 178.202 176.117 -0.003 0.000 1.087 15 I CA 0.951 62.269 61.300 0.030 0.000 1.393 15 I CB -0.829 37.219 38.000 0.079 0.000 1.093 15 I HN 0.378 nan 8.210 nan 0.000 0.421 16 A N 1.122 123.930 122.820 -0.020 0.000 1.858 16 A HA -0.235 4.209 4.320 0.207 0.000 0.216 16 A C 2.197 179.741 177.584 -0.066 0.000 1.190 16 A CA 1.563 53.581 52.037 -0.033 0.000 0.617 16 A CB -0.935 18.045 19.000 -0.032 0.000 0.827 16 A HN 0.400 nan 8.150 nan 0.000 0.443 17 L N -0.281 120.861 121.223 -0.135 0.000 2.093 17 L HA -0.040 4.424 4.340 0.207 0.000 0.208 17 L C 2.177 179.001 176.870 -0.077 0.000 1.085 17 L CA 1.790 56.539 54.840 -0.150 0.000 0.755 17 L CB -1.081 40.800 42.059 -0.295 0.000 0.904 17 L HN 0.349 nan 8.230 nan 0.000 0.435 18 R N -1.325 119.139 120.500 -0.061 0.000 2.096 18 R HA -0.106 4.358 4.340 0.207 0.000 0.235 18 R C 2.079 178.365 176.300 -0.024 0.000 1.127 18 R CA 1.447 57.526 56.100 -0.034 0.000 0.968 18 R CB -0.195 30.090 30.300 -0.025 0.000 0.861 18 R HN 0.359 nan 8.270 nan 0.000 0.440 19 M N 0.128 119.714 119.600 -0.023 0.000 2.200 19 M HA -0.102 4.503 4.480 0.207 0.000 0.265 19 M C 1.658 177.951 176.300 -0.012 0.000 1.066 19 M CA 1.329 56.621 55.300 -0.013 0.000 1.127 19 M CB -0.514 32.081 32.600 -0.007 0.000 1.379 19 M HN -0.019 nan 8.290 nan 0.000 0.420 20 E N -0.536 119.654 120.200 -0.017 0.000 2.463 20 E HA -0.083 4.391 4.350 0.207 0.000 0.201 20 E C 1.438 178.034 176.600 -0.006 0.000 1.045 20 E CA 0.549 56.942 56.400 -0.012 0.000 0.872 20 E CB 0.305 29.992 29.700 -0.020 0.000 0.797 20 E HN 0.244 nan 8.360 nan 0.000 0.538 21 V N -0.571 119.339 119.914 -0.006 0.000 3.240 21 V HA 0.293 4.537 4.120 0.207 0.000 0.218 21 V C 0.388 176.480 176.094 -0.003 0.000 1.190 21 V CA 0.595 62.893 62.300 -0.004 0.000 1.280 21 V CB -0.006 31.814 31.823 -0.006 0.000 1.244 21 V HN 0.488 nan 8.190 nan 0.000 0.512 22 L N 0.000 121.221 121.223 -0.004 0.000 2.949 22 L HA 0.000 4.464 4.340 0.207 0.000 0.249 22 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 22 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 22 L HN 0.000 nan 8.230 nan 0.000 0.502