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 3e4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGETcTLGTc YTAGcScSWP VcTRNGVPI 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.086 174.090 -0.007 0.000 1.270 1 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 1 c CB 0.000 42.504 42.510 -0.009 0.000 2.134 2 G N 2.067 110.859 108.800 -0.013 0.000 2.258 2 G HA2 -0.253 3.709 3.960 0.003 0.000 0.274 2 G HA3 -0.253 3.709 3.960 0.003 0.000 0.274 2 G C -0.338 174.554 174.900 -0.013 0.000 1.021 2 G CA 1.187 46.279 45.100 -0.014 0.000 0.798 2 G HN 0.818 nan 8.290 nan 0.000 0.507 3 E N 0.182 120.372 120.200 -0.016 0.000 2.256 3 E HA 0.596 4.948 4.350 0.003 0.000 0.268 3 E C 0.399 176.978 176.600 -0.036 0.000 0.877 3 E CA -0.189 56.204 56.400 -0.011 0.000 0.757 3 E CB 1.341 31.050 29.700 0.014 0.000 1.183 3 E HN 0.315 nan 8.360 nan 0.000 0.418 4 T N -0.343 114.183 114.554 -0.046 0.000 2.934 4 T HA 0.467 4.819 4.350 0.003 0.000 0.283 4 T C 0.459 175.114 174.700 -0.074 0.000 1.005 4 T CA -0.747 61.293 62.100 -0.099 0.000 1.041 4 T CB 0.900 69.695 68.868 -0.122 0.000 1.042 4 T HN 0.597 nan 8.240 nan 0.000 0.505 5 c N 0.556 119.071 118.600 -0.142 0.000 3.465 5 c HA 0.491 5.063 4.570 0.003 0.000 0.193 5 c C 1.824 175.868 174.090 -0.078 0.000 1.515 5 c CA -0.227 56.067 56.329 -0.058 0.000 1.340 5 c CB -1.757 40.735 42.510 -0.032 0.000 1.928 5 c HN 1.047 nan 8.230 nan 0.000 0.510 6 T N -1.267 113.251 114.554 -0.061 0.000 2.881 6 T HA -0.097 4.255 4.350 0.003 0.000 0.270 6 T C 1.141 176.108 174.700 0.444 0.000 1.068 6 T CA 1.132 63.301 62.100 0.115 0.000 1.131 6 T CB -0.193 68.727 68.868 0.086 0.000 0.871 6 T HN 0.666 nan 8.240 nan 0.000 0.479 7 L N 0.653 122.034 121.223 0.264 0.000 2.685 7 L HA 0.399 4.741 4.340 0.003 0.000 0.233 7 L C 1.896 178.898 176.870 0.220 0.000 1.173 7 L CA 0.326 55.306 54.840 0.234 0.000 0.961 7 L CB -0.284 41.874 42.059 0.165 0.000 1.217 7 L HN 0.645 nan 8.230 nan 0.000 0.478 8 G N -0.168 108.807 108.800 0.291 0.000 2.176 8 G HA2 -0.246 3.716 3.960 0.003 0.000 0.253 8 G HA3 -0.246 3.716 3.960 0.003 0.000 0.253 8 G C 0.280 175.236 174.900 0.094 0.000 0.979 8 G CA 0.308 45.544 45.100 0.227 0.000 0.641 8 G HN 0.320 nan 8.290 nan 0.000 0.530 9 T N -0.038 114.539 114.554 0.040 0.000 2.893 9 T HA 0.564 4.916 4.350 0.003 0.000 0.293 9 T C -0.278 174.263 174.700 -0.266 0.000 1.027 9 T CA -0.070 61.943 62.100 -0.146 0.000 0.988 9 T CB 2.318 71.043 68.868 -0.237 0.000 1.043 9 T HN 0.433 nan 8.240 nan 0.000 0.461 10 c N 1.988 120.369 118.600 -0.365 0.000 2.391 10 c HA 0.527 5.099 4.570 0.003 0.000 0.339 10 c C 0.411 174.187 174.090 -0.523 0.000 1.205 10 c CA -0.563 55.598 56.329 -0.279 0.000 1.937 10 c CB -0.216 42.219 42.510 -0.124 0.000 2.341 10 c HN 1.046 nan 8.230 nan 0.000 0.516 11 Y N -0.344 119.957 120.300 0.002 0.000 2.426 11 Y HA 0.143 4.700 4.550 0.012 0.000 0.249 11 Y C 1.537 177.437 175.900 -0.000 0.000 1.103 11 Y CA -0.043 58.059 58.100 0.002 0.000 1.256 11 Y CB -0.091 38.371 38.460 0.003 0.000 1.208 11 Y HN 0.567 nan 8.280 nan 0.000 0.519 12 T N 2.120 116.731 114.554 0.096 0.000 2.901 12 T HA 0.374 4.726 4.350 0.003 0.000 0.301 12 T C 0.501 175.216 174.700 0.026 0.000 1.012 12 T CA -0.312 61.821 62.100 0.056 0.000 1.135 12 T CB 0.626 69.515 68.868 0.034 0.000 0.936 12 T HN 0.321 nan 8.240 nan 0.000 0.539 13 A N 2.603 125.438 122.820 0.026 0.000 2.566 13 A HA 0.458 4.780 4.320 0.003 0.000 0.245 13 A C 1.661 179.247 177.584 0.002 0.000 1.056 13 A CA 0.283 52.328 52.037 0.013 0.000 0.757 13 A CB -0.923 18.086 19.000 0.015 0.000 0.979 13 A HN 1.620 nan 8.150 nan 0.000 0.508 14 G N 0.936 109.733 108.800 -0.006 0.000 2.184 14 G HA2 -0.267 3.694 3.960 0.003 0.000 0.264 14 G HA3 -0.267 3.694 3.960 0.003 0.000 0.264 14 G C 0.341 175.232 174.900 -0.015 0.000 0.975 14 G CA 0.358 45.452 45.100 -0.009 0.000 0.642 14 G HN 1.170 nan 8.290 nan 0.000 0.536 15 c N 0.942 119.529 118.600 -0.021 0.000 2.370 15 c HA 0.843 5.415 4.570 0.003 0.000 0.354 15 c C 0.730 174.793 174.090 -0.044 0.000 1.218 15 c CA -0.195 56.118 56.329 -0.027 0.000 2.154 15 c CB 1.485 43.982 42.510 -0.022 0.000 2.391 15 c HN 0.512 nan 8.230 nan 0.000 0.540 16 S N 0.103 115.780 115.700 -0.037 0.000 2.568 16 S HA 0.443 4.915 4.470 0.003 0.000 0.293 16 S C -0.693 173.889 174.600 -0.030 0.000 1.089 16 S CA -0.451 57.725 58.200 -0.040 0.000 0.945 16 S CB 1.408 64.593 63.200 -0.024 0.000 1.077 16 S HN 0.906 nan 8.310 nan 0.000 0.485 17 c N 2.620 121.206 118.600 -0.023 0.000 2.482 17 c HA 0.591 5.163 4.570 0.003 0.000 0.378 17 c C 0.407 174.521 174.090 0.038 0.000 1.284 17 c CA -0.183 56.148 56.329 0.003 0.000 1.826 17 c CB -0.932 41.596 42.510 0.030 0.000 2.473 17 c HN 0.777 nan 8.230 nan 0.000 0.562 18 S N 5.919 121.637 115.700 0.031 0.000 2.150 18 S HA 0.154 4.626 4.470 0.003 0.000 0.171 18 S C -0.592 174.056 174.600 0.080 0.000 1.620 18 S CA -0.378 57.857 58.200 0.058 0.000 1.190 18 S CB -0.094 63.120 63.200 0.024 0.000 1.102 18 S HN 0.887 nan 8.310 nan 0.000 0.464 19 W N 5.425 126.720 121.300 -0.008 0.000 2.601 19 W HA -0.044 4.611 4.660 -0.008 0.000 0.333 19 W C -1.600 174.918 176.519 -0.001 0.000 1.080 19 W CA -0.297 57.046 57.345 -0.003 0.000 1.212 19 W CB 0.653 30.111 29.460 -0.003 0.000 1.127 19 W HN 0.363 nan 8.180 nan 0.000 0.558 20 P HA 0.072 nan 4.420 nan 0.000 0.269 20 P C -0.672 176.305 177.300 -0.539 0.000 1.478 20 P CA 0.190 62.552 63.100 -1.229 0.000 1.045 20 P CB -0.116 30.512 31.700 -1.785 0.000 1.512 21 V N -2.308 117.438 119.914 -0.280 0.000 2.667 21 V HA 0.567 4.688 4.120 0.003 0.000 0.308 21 V C -0.146 175.890 176.094 -0.096 0.000 1.048 21 V CA -1.033 61.169 62.300 -0.165 0.000 0.928 21 V CB 1.103 32.856 31.823 -0.118 0.000 1.004 21 V HN -0.065 nan 8.190 nan 0.000 0.444 22 c N 4.016 122.572 118.600 -0.074 0.000 2.452 22 c HA 0.780 5.352 4.570 0.003 0.000 0.379 22 c C 0.944 175.013 174.090 -0.035 0.000 1.275 22 c CA 0.394 56.694 56.329 -0.047 0.000 2.056 22 c CB 0.183 42.671 42.510 -0.037 0.000 2.506 22 c HN 1.189 nan 8.230 nan 0.000 0.560 23 T N 1.394 115.933 114.554 -0.026 0.000 2.906 23 T HA 0.686 5.038 4.350 0.003 0.000 0.295 23 T C -0.914 173.776 174.700 -0.016 0.000 1.061 23 T CA -0.829 61.260 62.100 -0.019 0.000 1.000 23 T CB 1.583 70.442 68.868 -0.014 0.000 1.103 23 T HN 0.820 nan 8.240 nan 0.000 0.486 24 R N 1.442 121.935 120.500 -0.012 0.000 2.538 24 R HA 0.382 4.724 4.340 0.003 0.000 0.292 24 R C -0.563 175.732 176.300 -0.008 0.000 1.008 24 R CA -0.456 55.638 56.100 -0.010 0.000 0.896 24 R CB 0.658 30.953 30.300 -0.009 0.000 1.187 24 R HN 0.864 nan 8.270 nan 0.000 0.440 25 N N 2.623 121.319 118.700 -0.006 0.000 2.725 25 N HA -0.203 4.539 4.740 0.003 0.000 0.249 25 N C 0.548 176.055 175.510 -0.004 0.000 1.103 25 N CA 1.597 54.644 53.050 -0.005 0.000 0.707 25 N CB -1.004 37.481 38.487 -0.004 0.000 1.043 25 N HN 1.104 nan 8.380 nan 0.000 0.553 26 G N -2.238 106.559 108.800 -0.005 0.000 2.184 26 G HA2 -0.297 3.665 3.960 0.003 0.000 0.264 26 G HA3 -0.297 3.665 3.960 0.003 0.000 0.264 26 G C 0.117 175.014 174.900 -0.005 0.000 0.975 26 G CA 0.996 46.094 45.100 -0.004 0.000 0.642 26 G HN 1.296 nan 8.290 nan 0.000 0.536 27 V N -3.062 116.847 119.914 -0.007 0.000 2.823 27 V HA 0.870 4.991 4.120 0.003 0.000 0.312 27 V C -2.333 173.753 176.094 -0.013 0.000 1.072 27 V CA -2.300 59.995 62.300 -0.009 0.000 0.937 27 V CB 2.338 34.156 31.823 -0.008 0.000 1.013 27 V HN 0.073 nan 8.190 nan 0.000 0.430 28 P HA 0.307 nan 4.420 nan 0.000 0.237 28 P C -0.173 177.116 177.300 -0.019 0.000 1.788 28 P CA 0.130 63.217 63.100 -0.022 0.000 1.061 28 P CB -0.297 31.386 31.700 -0.029 0.000 1.967 29 I N 0.000 120.561 120.570 -0.015 0.000 0.000 29 I HA 0.000 4.172 4.170 0.003 0.000 0.000 29 I CA 0.000 61.293 61.300 -0.011 0.000 0.000 29 I CB 0.000 37.995 38.000 -0.009 0.000 0.000 29 I HN 0.000 nan 8.210 nan 0.000 0.000