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 1evr_1_K DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.944 174.900 0.074 0.000 0.946 1 G CA 0.000 45.145 45.100 0.076 0.000 0.502 2 I N 0.174 120.763 120.570 0.031 0.000 2.361 2 I HA -0.114 4.064 4.170 0.013 0.000 0.251 2 I C 2.397 178.449 176.117 -0.107 0.000 1.133 2 I CA 1.373 62.585 61.300 -0.147 0.000 1.413 2 I CB -0.044 37.669 38.000 -0.478 0.000 1.073 2 I HN 0.242 nan 8.210 nan 0.000 0.424 3 V N 1.014 120.891 119.914 -0.063 0.000 2.307 3 V HA -0.260 3.868 4.120 0.013 0.000 0.245 3 V C 2.353 178.434 176.094 -0.021 0.000 1.045 3 V CA 1.993 64.266 62.300 -0.045 0.000 1.024 3 V CB -0.738 31.067 31.823 -0.030 0.000 0.651 3 V HN 0.400 nan 8.190 nan 0.000 0.449 4 E N -0.099 120.099 120.200 -0.003 0.000 2.110 4 E HA -0.198 4.159 4.350 0.013 0.000 0.193 4 E C 2.334 178.942 176.600 0.014 0.000 0.988 4 E CA 1.131 57.535 56.400 0.008 0.000 0.804 4 E CB -0.267 29.444 29.700 0.018 0.000 0.745 4 E HN 0.548 nan 8.360 nan 0.000 0.458 5 Q N -1.037 118.777 119.800 0.023 0.000 2.137 5 Q HA 0.016 4.363 4.340 0.013 0.000 0.198 5 Q C 1.765 177.775 176.000 0.017 0.000 0.960 5 Q CA 1.024 56.849 55.803 0.037 0.000 0.847 5 Q CB 0.087 28.877 28.738 0.088 0.000 0.915 5 Q HN 0.357 nan 8.270 nan 0.000 0.448 6 c N -1.116 117.475 118.600 -0.015 0.000 3.038 6 c HA 0.211 4.789 4.570 0.013 0.000 0.279 6 c C 2.012 176.087 174.090 -0.025 0.000 1.276 6 c CA -0.652 55.662 56.329 -0.026 0.000 1.697 6 c CB -0.477 41.992 42.510 -0.068 0.000 2.032 6 c HN 0.468 nan 8.230 nan 0.000 0.636 7 C N 1.377 120.664 119.300 -0.022 0.000 2.906 7 C HA 0.078 4.546 4.460 0.013 0.000 0.274 7 C C 2.546 177.531 174.990 -0.008 0.000 1.257 7 C CA 1.017 60.024 59.018 -0.018 0.000 1.695 7 C CB -1.576 26.152 27.740 -0.021 0.000 1.958 7 C HN 0.819 nan 8.230 nan 0.000 0.619 8 T N -2.916 111.636 114.554 -0.003 0.000 3.044 8 T HA 0.123 4.480 4.350 0.013 0.000 0.237 8 T C 0.695 175.397 174.700 0.004 0.000 1.001 8 T CA 0.475 62.576 62.100 0.001 0.000 1.160 8 T CB 0.034 68.905 68.868 0.005 0.000 0.889 8 T HN 0.231 nan 8.240 nan 0.000 0.442 9 S N 0.460 116.164 115.700 0.007 0.000 2.566 9 S HA 0.653 5.131 4.470 0.013 0.000 0.298 9 S C -0.411 174.195 174.600 0.010 0.000 1.083 9 S CA -0.827 57.379 58.200 0.010 0.000 0.978 9 S CB 1.425 64.634 63.200 0.015 0.000 1.073 9 S HN 0.398 nan 8.310 nan 0.000 0.491 10 I N 1.920 122.497 120.570 0.012 0.000 2.587 10 I HA 0.076 4.254 4.170 0.013 0.000 0.284 10 I C -0.191 175.941 176.117 0.025 0.000 1.134 10 I CA -0.055 61.254 61.300 0.014 0.000 1.410 10 I CB -0.066 37.944 38.000 0.015 0.000 1.392 10 I HN 0.454 nan 8.210 nan 0.000 0.545 11 c N 5.817 124.432 118.600 0.025 0.000 2.369 11 c HA 0.325 4.903 4.570 0.013 0.000 0.358 11 c C 1.014 175.138 174.090 0.057 0.000 1.274 11 c CA -0.664 55.692 56.329 0.045 0.000 1.935 11 c CB 0.230 42.764 42.510 0.040 0.000 2.431 11 c HN 0.884 nan 8.230 nan 0.000 0.545 12 S N 3.475 119.228 115.700 0.089 0.000 2.624 12 S HA 0.298 4.776 4.470 0.013 0.000 0.263 12 S C 0.931 175.604 174.600 0.122 0.000 1.287 12 S CA -0.562 57.712 58.200 0.124 0.000 0.990 12 S CB 0.355 63.666 63.200 0.186 0.000 0.950 12 S HN 0.649 nan 8.310 nan 0.000 0.561 13 L N 0.052 121.333 121.223 0.097 0.000 2.265 13 L HA -0.092 4.256 4.340 0.013 0.000 0.215 13 L C 1.963 178.793 176.870 -0.067 0.000 1.117 13 L CA 1.201 56.031 54.840 -0.017 0.000 0.782 13 L CB -0.681 41.314 42.059 -0.107 0.000 0.914 13 L HN 0.731 nan 8.230 nan 0.000 0.441 14 Y N 0.295 120.614 120.300 0.031 0.000 2.200 14 Y HA -0.224 4.325 4.550 -0.001 0.000 0.290 14 Y C 2.795 178.723 175.900 0.047 0.000 1.137 14 Y CA 1.164 59.283 58.100 0.032 0.000 1.163 14 Y CB -0.420 38.053 38.460 0.022 0.000 0.988 14 Y HN 0.199 nan 8.280 nan 0.000 0.518 15 Q N -0.039 119.888 119.800 0.213 0.000 2.084 15 Q HA -0.162 4.185 4.340 0.013 0.000 0.202 15 Q C 2.238 178.364 176.000 0.211 0.000 0.978 15 Q CA 1.606 57.513 55.803 0.174 0.000 0.844 15 Q CB -0.451 28.381 28.738 0.157 0.000 0.898 15 Q HN 0.487 nan 8.270 nan 0.000 0.426 16 L N 0.793 122.125 121.223 0.181 0.000 2.127 16 L HA -0.211 4.136 4.340 0.013 0.000 0.211 16 L C 2.400 179.407 176.870 0.228 0.000 1.089 16 L CA 1.139 56.107 54.840 0.213 0.000 0.757 16 L CB -0.408 41.690 42.059 0.065 0.000 0.899 16 L HN 0.314 nan 8.230 nan 0.000 0.434 17 E N 0.498 120.761 120.200 0.106 0.000 2.219 17 E HA -0.236 4.122 4.350 0.013 0.000 0.198 17 E C 1.650 178.285 176.600 0.058 0.000 0.998 17 E CA 1.087 57.519 56.400 0.053 0.000 0.818 17 E CB 0.112 29.807 29.700 -0.007 0.000 0.741 17 E HN 0.486 nan 8.360 nan 0.000 0.477 18 N N -0.330 118.401 118.700 0.051 0.000 2.520 18 N HA -0.150 4.598 4.740 0.013 0.000 0.185 18 N C 0.375 175.761 175.510 -0.207 0.000 1.068 18 N CA 0.873 53.862 53.050 -0.101 0.000 0.911 18 N CB -0.076 38.288 38.487 -0.205 0.000 0.961 18 N HN 0.381 nan 8.380 nan 0.000 0.446 19 Y N -0.094 120.206 120.300 0.000 0.000 2.468 19 Y HA 0.229 4.787 4.550 0.014 0.000 0.268 19 Y C 1.028 176.925 175.900 -0.005 0.000 1.177 19 Y CA -0.805 57.295 58.100 -0.001 0.000 1.265 19 Y CB -0.124 38.335 38.460 -0.001 0.000 1.103 19 Y HN -0.086 nan 8.280 nan 0.000 0.522 20 C N 1.145 120.505 119.300 0.100 0.000 2.580 20 C HA 0.153 4.621 4.460 0.013 0.000 0.371 20 C C 1.035 176.044 174.990 0.031 0.000 1.308 20 C CA -1.050 58.003 59.018 0.058 0.000 2.428 20 C CB -0.003 27.756 27.740 0.032 0.000 2.529 20 C HN 0.384 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.748 4.740 0.013 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667