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 1t0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQcGRQAGGK LcPNNLccSQ WGWcGSTDEY cS 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 E HA 0.000 3.463 4.350 -1.478 0.000 0.291 1 E C 0.000 176.130 176.600 -0.784 0.000 1.382 1 E CA 0.000 55.761 56.400 -1.066 0.000 0.976 1 E CB 0.000 28.911 29.700 -1.315 0.000 0.812 2 Q N -0.665 118.661 119.800 -0.791 0.000 2.349 2 Q HA 0.050 4.280 4.340 -0.183 0.000 0.209 2 Q C -0.488 175.428 176.000 -0.140 0.000 0.920 2 Q CA 1.581 57.232 55.803 -0.253 0.000 0.901 2 Q CB 2.565 31.319 28.738 0.027 0.000 1.021 2 Q HN 0.405 7.987 8.270 -1.146 0.000 0.519 3 c N -7.401 111.109 118.600 -0.150 0.000 3.285 3 c HA 0.249 4.845 4.570 -0.057 -0.059 0.320 3 c C -1.120 172.919 174.090 -0.086 0.000 1.411 3 c CA -2.175 54.114 56.329 -0.066 0.000 1.429 3 c CB 3.605 46.123 42.510 0.012 0.000 1.812 3 c HN -0.180 7.781 8.230 -0.250 0.119 0.454 4 G N -0.266 108.502 108.800 -0.053 0.000 2.697 4 G HA2 -0.372 3.561 3.960 -0.045 0.000 0.240 4 G HA3 -0.372 3.552 3.960 -0.059 0.000 0.240 4 G C 0.738 175.585 174.900 -0.087 0.000 1.346 4 G CA 0.435 45.499 45.100 -0.060 0.000 0.887 4 G HN 0.577 8.748 8.290 -0.033 0.099 0.569 5 R N 2.213 122.654 120.500 -0.099 0.000 2.096 5 R HA -0.367 3.921 4.340 -0.086 0.000 0.240 5 R C 2.057 178.285 176.300 -0.120 0.000 1.139 5 R CA 2.857 58.892 56.100 -0.108 0.000 0.952 5 R CB -0.580 29.644 30.300 -0.126 0.000 0.854 5 R HN 0.572 8.784 8.270 -0.096 0.000 0.436 6 Q N -2.558 117.151 119.800 -0.152 0.000 2.515 6 Q HA -0.053 4.221 4.340 -0.110 0.000 0.214 6 Q C -0.015 175.902 176.000 -0.139 0.000 0.971 6 Q CA 1.765 57.488 55.803 -0.134 0.000 0.952 6 Q CB -0.882 27.781 28.738 -0.125 0.000 0.999 6 Q HN 0.140 8.306 8.270 -0.174 0.000 0.524 7 A N -3.161 119.574 122.820 -0.142 0.000 2.545 7 A HA 0.336 4.574 4.320 -0.135 0.000 0.263 7 A C -1.119 176.414 177.584 -0.085 0.000 1.202 7 A CA -0.812 51.145 52.037 -0.132 0.000 0.959 7 A CB 1.063 19.966 19.000 -0.161 0.000 1.124 7 A HN 0.134 8.008 8.150 -0.128 0.200 0.543 8 G N -2.191 106.564 108.800 -0.074 0.000 2.272 8 G HA2 -0.394 3.534 3.960 -0.054 0.000 0.280 8 G HA3 -0.394 3.538 3.960 -0.047 0.000 0.280 8 G C -0.078 174.793 174.900 -0.048 0.000 1.067 8 G CA 0.114 45.181 45.100 -0.055 0.000 0.902 8 G HN 0.247 8.358 8.290 -0.084 0.129 0.500 9 G N -4.182 104.587 108.800 -0.052 0.000 2.141 9 G HA2 -0.445 3.491 3.960 -0.041 0.000 0.242 9 G HA3 -0.445 3.495 3.960 -0.034 0.000 0.242 9 G C -0.311 174.571 174.900 -0.030 0.000 0.982 9 G CA -0.112 44.964 45.100 -0.039 0.000 0.662 9 G HN 0.380 8.522 8.290 -0.064 0.110 0.527 10 K N -0.473 119.907 120.400 -0.035 0.000 2.180 10 K HA -0.031 4.280 4.320 -0.015 0.000 0.251 10 K C -0.754 175.840 176.600 -0.011 0.000 1.014 10 K CA 0.060 56.334 56.287 -0.022 0.000 0.913 10 K CB 0.822 33.306 32.500 -0.026 0.000 1.008 10 K HN -0.446 7.775 8.250 -0.048 0.000 0.490 11 L N -2.012 119.213 121.223 0.003 0.000 2.267 11 L HA 0.549 4.901 4.340 0.019 0.000 0.264 11 L C -0.006 176.881 176.870 0.030 0.000 1.021 11 L CA -1.343 53.507 54.840 0.016 0.000 0.861 11 L CB 3.025 45.092 42.059 0.013 0.000 1.443 11 L HN -0.004 8.227 8.230 0.002 0.000 0.475 12 c N -0.442 118.182 118.600 0.040 0.000 2.486 12 c HA 0.540 5.144 4.570 0.057 0.000 0.348 12 c C -2.108 172.004 174.090 0.037 0.000 1.203 12 c CA -2.387 53.973 56.329 0.051 0.000 1.911 12 c CB -0.451 42.101 42.510 0.070 0.000 2.340 12 c HN 0.351 8.603 8.230 0.037 0.000 0.511 13 P HA 0.195 4.628 4.420 0.022 0.000 0.278 13 P C -0.705 176.606 177.300 0.019 0.000 1.258 13 P CA -0.505 62.610 63.100 0.025 0.000 0.811 13 P CB 0.914 32.629 31.700 0.025 0.000 1.063 14 N N -0.301 118.407 118.700 0.014 0.000 3.453 14 N HA -0.429 4.316 4.740 0.009 0.000 0.211 14 N C -0.460 175.056 175.510 0.011 0.000 0.161 14 N CA 2.556 55.612 53.050 0.010 0.000 3.223 14 N CB -0.399 38.092 38.487 0.007 0.000 1.140 14 N HN 0.546 8.934 8.380 0.014 0.000 0.327 15 N N -2.850 115.858 118.700 0.012 0.000 2.002 15 N HA -0.011 4.738 4.740 0.015 0.000 0.222 15 N C -0.840 174.681 175.510 0.019 0.000 1.396 15 N CA 0.187 53.245 53.050 0.014 0.000 0.725 15 N CB 1.565 40.058 38.487 0.010 0.000 1.183 15 N HN 0.200 8.529 8.380 0.012 0.058 0.540 16 L N 1.309 122.545 121.223 0.022 0.000 2.456 16 L HA 0.173 4.525 4.340 0.021 0.000 0.257 16 L C -0.776 176.125 176.870 0.051 0.000 1.162 16 L CA -0.141 54.715 54.840 0.027 0.000 0.808 16 L CB 1.220 43.289 42.059 0.016 0.000 1.136 16 L HN -0.321 7.922 8.230 0.022 0.000 0.466 17 c N -1.045 117.598 118.600 0.071 0.000 2.553 17 c HA 0.283 4.902 4.570 0.080 0.000 0.345 17 c C -0.614 173.568 174.090 0.153 0.000 1.369 17 c CA -0.338 56.053 56.329 0.104 0.000 2.447 17 c CB 0.753 43.337 42.510 0.123 0.000 2.358 17 c HN 0.104 8.477 8.230 0.062 -0.106 0.676 18 c N 2.573 121.266 118.600 0.156 0.000 2.346 18 c HA 0.637 5.534 4.570 0.241 -0.183 0.326 18 c C -0.427 173.764 174.090 0.168 0.000 1.224 18 c CA -2.096 54.339 56.329 0.175 0.000 1.408 18 c CB 0.463 43.031 42.510 0.097 0.000 2.089 18 c HN 0.317 8.623 8.230 0.127 0.000 0.456 19 S N 8.803 124.638 115.700 0.225 0.000 2.573 19 S HA -0.003 4.591 4.470 0.059 -0.088 0.277 19 S C 1.176 175.814 174.600 0.063 0.000 1.346 19 S CA 0.110 58.367 58.200 0.095 0.000 1.034 19 S CB 1.884 65.055 63.200 -0.047 0.000 0.879 19 S HN 0.729 9.141 8.310 0.360 0.114 0.528 20 Q N 2.494 122.302 119.800 0.013 0.000 2.217 20 Q HA -0.314 3.985 4.340 -0.067 0.000 0.209 20 Q C 0.546 176.480 176.000 -0.110 0.000 0.988 20 Q CA 2.250 58.022 55.803 -0.052 0.000 0.878 20 Q CB -0.934 27.767 28.738 -0.062 0.000 0.909 20 Q HN 0.659 8.930 8.270 0.002 0.000 0.424 21 W N -1.345 119.958 121.300 0.005 0.000 2.518 21 W HA -0.173 4.497 4.660 0.016 0.000 0.273 21 W C 0.276 176.785 176.519 -0.016 0.000 1.247 21 W CA -0.008 57.367 57.345 0.049 0.000 1.288 21 W CB 0.826 30.372 29.460 0.143 0.000 1.107 21 W HN -0.231 8.070 8.180 0.213 0.007 0.586 22 G N -3.315 105.591 108.800 0.177 0.000 2.245 22 G HA2 -0.160 3.883 3.960 -0.038 0.000 0.116 22 G HA3 -0.160 3.685 3.960 -0.232 -0.023 0.116 22 G C -1.727 173.067 174.900 -0.176 0.000 1.054 22 G CA -0.407 44.640 45.100 -0.088 0.000 0.728 22 G HN -0.315 7.994 8.290 0.233 0.120 0.483 23 W N -1.898 119.511 121.300 0.183 0.000 2.975 23 W HA 0.396 5.161 4.660 0.175 0.000 0.342 23 W C -1.510 175.206 176.519 0.327 0.000 1.168 23 W CA -1.415 56.072 57.345 0.238 0.000 1.141 23 W CB 3.108 32.739 29.460 0.286 0.000 1.445 23 W HN 0.067 8.519 8.180 0.454 0.000 0.560 24 c N -0.934 117.960 118.600 0.490 0.000 2.405 24 c HA 0.814 5.744 4.570 0.289 -0.186 0.365 24 c C 0.563 174.689 174.090 0.060 0.000 1.233 24 c CA -0.562 55.930 56.329 0.273 0.000 2.230 24 c CB 0.777 43.380 42.510 0.155 0.000 2.443 24 c HN 0.544 9.064 8.230 0.484 0.000 0.556 25 G N 1.992 110.776 108.800 -0.026 0.000 3.302 25 G HA2 0.022 3.630 3.960 -0.588 0.000 0.137 25 G HA3 0.022 3.624 3.960 -0.598 0.000 0.137 25 G C -1.254 173.568 174.900 -0.130 0.000 1.353 25 G CA 0.298 45.178 45.100 -0.367 0.000 0.965 25 G HN 0.711 8.960 8.290 0.107 0.105 0.564 26 S N -2.411 113.300 115.700 0.018 0.000 2.541 26 S HA -0.223 4.320 4.470 0.060 -0.037 0.262 26 S C -1.081 173.547 174.600 0.047 0.000 1.321 26 S CA 1.401 59.621 58.200 0.033 0.000 1.243 26 S CB -1.297 61.903 63.200 0.000 0.000 1.531 26 S HN 0.248 8.632 8.310 0.122 0.000 0.656 27 T N -3.125 111.476 114.554 0.077 0.000 2.923 27 T HA 0.263 4.655 4.350 0.071 0.000 0.281 27 T C -0.026 174.782 174.700 0.179 0.000 0.995 27 T CA -2.390 59.776 62.100 0.110 0.000 0.985 27 T CB 2.126 71.049 68.868 0.091 0.000 1.114 27 T HN -0.837 7.386 8.240 0.073 0.060 0.548 28 D N 0.727 121.210 120.400 0.138 0.000 2.097 28 D HA -0.339 4.356 4.640 0.092 0.000 0.197 28 D C 1.677 178.047 176.300 0.117 0.000 0.984 28 D CA 4.051 58.115 54.000 0.107 0.000 0.826 28 D CB -0.307 40.536 40.800 0.072 0.000 0.973 28 D HN 0.342 8.792 8.370 0.134 0.000 0.460 29 E N -3.642 116.640 120.200 0.137 0.000 2.284 29 E HA -0.268 4.084 4.350 0.003 0.000 0.200 29 E C 0.953 177.505 176.600 -0.079 0.000 1.008 29 E CA 2.338 58.765 56.400 0.046 0.000 0.829 29 E CB -1.077 28.655 29.700 0.053 0.000 0.744 29 E HN 0.654 9.110 8.360 0.160 0.000 0.491 30 Y N -5.492 114.851 120.300 0.072 0.000 2.453 30 Y HA 0.213 4.834 4.550 0.117 0.000 0.247 30 Y C -0.337 175.604 175.900 0.069 0.000 1.124 30 Y CA 1.355 59.508 58.100 0.088 0.000 1.243 30 Y CB 1.552 40.065 38.460 0.087 0.000 1.213 30 Y HN -0.417 7.887 8.280 0.381 0.204 0.523 31 c N -3.530 115.175 118.600 0.175 0.000 2.791 31 c HA 0.025 4.659 4.570 0.107 0.000 0.288 31 c C 0.550 174.679 174.090 0.066 0.000 1.271 31 c CA -0.104 56.290 56.329 0.107 0.000 1.726 31 c CB 0.268 42.832 42.510 0.090 0.000 2.145 31 c HN -0.183 8.029 8.230 0.177 0.124 0.572 32 S N 0.000 115.733 115.700 0.055 0.000 0.000 32 S HA 0.000 4.485 4.470 0.025 0.000 0.000 32 S CA 0.000 58.218 58.200 0.030 0.000 0.000 32 S CB 0.000 63.217 63.200 0.028 0.000 0.000 32 S HN 0.000 8.247 8.310 0.069 0.105 0.000