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 1ixt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScNNScQSHS DcASHcIcTF RGcGAVN 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 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 c N 4.886 123.474 118.600 -0.020 0.000 2.281 2 c HA 0.083 4.639 4.570 -0.022 0.000 0.336 2 c C -1.100 172.962 174.090 -0.046 0.000 1.217 2 c CA -0.611 55.700 56.329 -0.030 0.000 1.730 2 c CB -1.403 41.086 42.510 -0.036 0.000 2.338 2 c HN -0.052 8.164 8.230 -0.023 0.000 0.521 3 N N 6.811 125.487 118.700 -0.041 0.000 2.571 3 N HA 0.218 5.016 4.740 -0.058 -0.093 0.286 3 N C -2.065 173.421 175.510 -0.040 0.000 1.138 3 N CA 0.772 53.795 53.050 -0.044 0.000 0.859 3 N CB 2.280 40.749 38.487 -0.030 0.000 1.414 3 N HN 0.356 8.717 8.380 -0.033 0.000 0.529 4 N N 4.320 122.990 118.700 -0.050 0.000 3.575 4 N HA 0.180 4.901 4.740 -0.033 0.000 0.343 4 N C -2.502 172.980 175.510 -0.047 0.000 1.574 4 N CA -0.440 52.584 53.050 -0.043 0.000 0.832 4 N CB 2.578 41.039 38.487 -0.044 0.000 2.151 4 N HN -0.136 8.205 8.380 -0.064 0.000 0.552 5 S N 0.230 115.905 115.700 -0.042 0.000 2.609 5 S HA 0.382 4.723 4.470 -0.047 0.101 0.250 5 S C -1.272 173.304 174.600 -0.039 0.000 1.112 5 S CA -0.623 57.554 58.200 -0.039 0.000 1.102 5 S CB 0.828 64.014 63.200 -0.023 0.000 1.124 5 S HN -0.023 8.263 8.310 -0.039 0.000 0.460 6 c N 3.325 121.894 118.600 -0.052 0.000 2.520 6 c HA 0.222 4.963 4.570 -0.044 -0.198 0.376 6 c C 0.321 174.395 174.090 -0.028 0.000 1.268 6 c CA -1.976 54.323 56.329 -0.050 0.000 2.414 6 c CB 2.183 44.642 42.510 -0.086 0.000 2.521 6 c HN -0.224 7.857 8.230 -0.064 0.111 0.618 7 Q N 2.114 121.905 119.800 -0.016 0.000 2.245 7 Q HA 0.127 4.466 4.340 -0.001 0.000 0.236 7 Q C -0.641 175.365 176.000 0.011 0.000 0.842 7 Q CA 1.352 57.154 55.803 -0.002 0.000 0.945 7 Q CB 1.191 29.929 28.738 -0.001 0.000 1.122 7 Q HN 0.517 8.894 8.270 -0.018 -0.117 0.506 8 S N -1.621 114.089 115.700 0.017 0.000 4.585 8 S HA 0.116 4.617 4.470 0.052 0.000 0.155 8 S C -0.508 174.153 174.600 0.102 0.000 0.954 8 S CA 0.225 58.456 58.200 0.052 0.000 1.213 8 S CB 0.353 63.583 63.200 0.051 0.000 1.901 8 S HN 0.036 8.347 8.310 0.001 0.000 0.805 9 H N -0.161 118.902 119.070 -0.011 0.000 2.040 9 H HA 0.326 4.874 4.556 -0.013 0.000 0.152 9 H C -0.423 174.893 175.328 -0.020 0.000 0.955 9 H CA 1.271 57.311 56.048 -0.013 0.000 0.849 9 H CB 2.622 32.378 29.762 -0.009 0.000 0.800 9 H HN 0.184 8.521 8.280 0.094 0.000 0.375 10 S N -0.506 115.256 115.700 0.102 0.000 2.671 10 S HA 0.053 4.542 4.470 0.032 0.000 0.220 10 S C 0.004 174.599 174.600 -0.008 0.000 0.951 10 S CA 1.024 59.247 58.200 0.038 0.000 0.932 10 S CB 0.169 63.393 63.200 0.040 0.000 0.777 10 S HN -0.106 8.281 8.310 0.128 0.000 0.508 11 D N 1.219 121.606 120.400 -0.020 0.000 2.519 11 D HA 0.043 4.670 4.640 -0.021 0.000 0.238 11 D C -1.442 174.828 176.300 -0.049 0.000 1.192 11 D CA 0.364 54.347 54.000 -0.029 0.000 0.835 11 D CB 0.120 40.907 40.800 -0.021 0.000 0.975 11 D HN 0.157 8.482 8.370 -0.017 0.034 0.490 12 c N -3.677 114.887 118.600 -0.061 0.000 2.711 12 c HA 0.344 4.874 4.570 -0.067 0.000 0.410 12 c C 0.623 174.680 174.090 -0.055 0.000 1.553 12 c CA -1.881 54.407 56.329 -0.069 0.000 1.759 12 c CB 2.644 45.097 42.510 -0.095 0.000 2.077 12 c HN -0.384 7.687 8.230 -0.056 0.125 0.483 13 A N 0.416 123.206 122.820 -0.051 0.000 1.835 13 A HA -0.049 4.249 4.320 -0.037 0.000 0.213 13 A C 0.057 177.609 177.584 -0.053 0.000 1.210 13 A CA 2.393 54.405 52.037 -0.041 0.000 0.605 13 A CB 0.487 19.471 19.000 -0.027 0.000 0.860 13 A HN 0.436 8.554 8.150 -0.054 0.000 0.447 14 S N -3.879 111.785 115.700 -0.059 0.000 4.002 14 S HA -0.006 4.367 4.470 -0.162 0.000 0.167 14 S C 0.223 174.694 174.600 -0.214 0.000 0.914 14 S CA 0.562 58.683 58.200 -0.130 0.000 1.110 14 S CB 0.773 63.949 63.200 -0.041 0.000 1.714 14 S HN -0.734 7.554 8.310 -0.037 0.000 0.858 15 H N -0.332 118.728 119.070 -0.017 0.000 2.568 15 H HA 0.333 4.888 4.556 -0.002 0.000 0.302 15 H C -1.304 174.006 175.328 -0.029 0.000 1.065 15 H CA -1.054 54.987 56.048 -0.013 0.000 1.140 15 H CB -0.002 29.756 29.762 -0.007 0.000 1.474 15 H HN 0.265 8.632 8.280 0.145 0.000 0.545 16 c N -1.018 117.592 118.600 0.016 0.000 2.539 16 c HA -0.051 4.610 4.570 -0.022 -0.105 0.392 16 c C -0.252 173.778 174.090 -0.101 0.000 1.269 16 c CA -0.479 55.827 56.329 -0.038 0.000 2.250 16 c CB -0.471 42.002 42.510 -0.061 0.000 2.584 16 c HN -0.449 7.660 8.230 -0.016 0.111 0.589 17 I N -3.612 116.877 120.570 -0.136 0.000 2.982 17 I HA 0.533 4.448 4.170 -0.424 0.000 0.312 17 I C -0.440 175.518 176.117 -0.265 0.000 1.041 17 I CA -2.949 58.195 61.300 -0.260 0.000 1.053 17 I CB 3.052 40.968 38.000 -0.140 0.000 1.248 17 I HN 0.588 8.602 8.210 -0.106 0.133 0.471 18 c N 2.793 121.184 118.600 -0.347 0.000 2.627 18 c HA 0.402 5.021 4.570 -0.181 -0.158 0.404 18 c C 0.463 174.481 174.090 -0.121 0.000 1.340 18 c CA 1.287 57.496 56.329 -0.200 0.000 1.758 18 c CB -2.316 40.103 42.510 -0.153 0.000 2.501 18 c HN 0.613 8.494 8.230 -0.581 0.000 0.588 19 T N 4.373 118.845 114.554 -0.136 0.000 2.754 19 T HA 0.282 4.604 4.350 -0.045 0.000 0.296 19 T C 0.323 174.936 174.700 -0.145 0.000 1.205 19 T CA -1.924 60.081 62.100 -0.158 0.000 1.009 19 T CB 2.287 70.959 68.868 -0.328 0.000 1.368 19 T HN -0.248 7.903 8.240 -0.148 0.000 0.509 20 F N 0.378 120.322 119.950 -0.010 0.000 2.494 20 F HA 0.038 4.560 4.527 -0.007 0.000 0.298 20 F C -0.120 175.675 175.800 -0.009 0.000 1.106 20 F CA 1.364 59.359 58.000 -0.007 0.000 1.452 20 F CB -0.295 38.703 39.000 -0.004 0.000 1.085 20 F HN 0.149 8.419 8.300 -0.051 0.000 0.569 21 R N -1.450 118.788 120.500 -0.436 0.000 2.586 21 R HA 0.146 4.455 4.340 -0.051 0.000 0.306 21 R C 0.842 177.050 176.300 -0.153 0.000 1.079 21 R CA -0.944 55.012 56.100 -0.240 0.000 1.083 21 R CB -0.839 29.246 30.300 -0.358 0.000 1.306 21 R HN -0.514 7.233 8.270 -0.765 0.064 0.567 22 G N 1.319 110.052 108.800 -0.112 0.000 5.452 22 G HA2 -0.464 3.463 3.960 -0.056 0.000 0.310 22 G HA3 -0.464 3.721 3.960 -0.066 -0.265 0.310 22 G C -1.697 173.136 174.900 -0.113 0.000 1.392 22 G CA 1.168 46.218 45.100 -0.082 0.000 0.942 22 G HN 0.037 8.174 8.290 -0.093 0.098 0.776 23 c N 5.368 123.894 118.600 -0.122 0.000 2.481 23 c HA 0.710 5.377 4.570 -0.145 -0.184 0.324 23 c C -1.370 172.641 174.090 -0.132 0.000 1.170 23 c CA -0.404 55.850 56.329 -0.126 0.000 1.361 23 c CB 2.372 44.825 42.510 -0.095 0.000 1.977 23 c HN -0.126 7.999 8.230 -0.114 0.037 0.459 24 G N 2.455 111.169 108.800 -0.144 0.000 2.753 24 G HA2 0.240 4.142 3.960 -0.098 0.000 0.297 24 G HA3 0.240 4.100 3.960 -0.168 0.000 0.297 24 G C -2.749 172.097 174.900 -0.090 0.000 1.430 24 G CA -0.553 44.471 45.100 -0.127 0.000 1.040 24 G HN 0.479 8.677 8.290 -0.154 0.000 0.530 25 A N 2.833 125.623 122.820 -0.050 0.000 2.450 25 A HA 0.151 4.644 4.320 -0.001 -0.173 0.255 25 A C -0.640 176.931 177.584 -0.021 0.000 1.096 25 A CA 0.559 52.587 52.037 -0.014 0.000 0.778 25 A CB 0.052 19.059 19.000 0.011 0.000 1.031 25 A HN 0.434 8.557 8.150 -0.046 0.000 0.494 26 V N 2.693 122.605 119.914 -0.005 0.000 2.548 26 V HA -0.240 3.875 4.120 -0.009 0.000 0.249 26 V C -0.439 175.655 176.094 0.001 0.000 1.055 26 V CA 1.697 63.997 62.300 0.000 0.000 1.065 26 V CB 0.776 32.610 31.823 0.019 0.000 0.681 26 V HN 0.596 8.792 8.190 0.010 0.000 0.462 27 N N 0.000 118.699 118.700 -0.002 0.000 1.763 27 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 27 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 27 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 27 N HN 0.000 8.360 8.380 0.005 0.023 0.667