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_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.840 175.800 0.067 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 V N 0.720 120.671 119.914 0.060 0.000 2.427 2 V HA -0.202 3.921 4.120 0.006 0.000 0.248 2 V C 2.261 178.425 176.094 0.117 0.000 1.051 2 V CA 2.385 64.743 62.300 0.096 0.000 1.048 2 V CB -0.548 31.314 31.823 0.066 0.000 0.666 2 V HN 0.699 nan 8.190 nan 0.000 0.456 3 N N 0.321 119.067 118.700 0.077 0.000 2.104 3 N HA -0.214 4.529 4.740 0.006 0.000 0.190 3 N C 1.929 177.485 175.510 0.078 0.000 1.024 3 N CA 1.551 54.640 53.050 0.064 0.000 0.853 3 N CB -0.313 38.199 38.487 0.042 0.000 1.008 3 N HN 0.594 nan 8.380 nan 0.000 0.424 4 Q N -0.547 119.306 119.800 0.089 0.000 2.119 4 Q HA -0.158 4.186 4.340 0.006 0.000 0.201 4 Q C 1.782 177.863 176.000 0.135 0.000 0.972 4 Q CA 1.081 56.943 55.803 0.099 0.000 0.847 4 Q CB -0.183 28.611 28.738 0.094 0.000 0.903 4 Q HN 0.536 nan 8.270 nan 0.000 0.433 5 H N 0.844 119.947 119.070 0.055 0.000 2.353 5 H HA -0.053 4.505 4.556 0.003 0.000 0.300 5 H C 1.791 177.150 175.328 0.052 0.000 1.090 5 H CA 1.404 57.485 56.048 0.054 0.000 1.327 5 H CB -0.104 29.682 29.762 0.039 0.000 1.383 5 H HN 0.105 nan 8.280 nan 0.000 0.508 6 L N -1.015 120.219 121.223 0.018 0.000 2.056 6 L HA -0.167 4.176 4.340 0.006 0.000 0.207 6 L C 2.936 179.847 176.870 0.068 0.000 1.078 6 L CA 1.068 55.905 54.840 -0.006 0.000 0.749 6 L CB -0.667 41.436 42.059 0.073 0.000 0.901 6 L HN 0.468 nan 8.230 nan 0.000 0.433 7 C N 0.652 119.992 119.300 0.067 0.000 2.432 7 C HA -0.103 4.361 4.460 0.006 0.000 0.277 7 C C 2.893 177.916 174.990 0.054 0.000 1.249 7 C CA 1.045 60.108 59.018 0.076 0.000 1.725 7 C CB -1.227 26.543 27.740 0.050 0.000 2.028 7 C HN 0.636 nan 8.230 nan 0.000 0.477 8 G N -0.716 108.093 108.800 0.016 0.000 2.448 8 G HA2 -0.204 3.760 3.960 0.006 0.000 0.219 8 G HA3 -0.204 3.760 3.960 0.006 0.000 0.219 8 G C 1.918 176.698 174.900 -0.200 0.000 1.127 8 G CA 1.196 46.279 45.100 -0.029 0.000 0.766 8 G HN 0.608 nan 8.290 nan 0.000 0.552 9 S N -0.380 115.185 115.700 -0.226 0.000 2.368 9 S HA -0.137 4.336 4.470 0.006 0.000 0.225 9 S C 2.133 176.526 174.600 -0.345 0.000 1.030 9 S CA 1.276 59.281 58.200 -0.326 0.000 0.999 9 S CB -0.405 62.564 63.200 -0.384 0.000 0.844 9 S HN 0.592 nan 8.310 nan 0.000 0.459 10 H N 0.435 119.414 119.070 -0.152 0.000 2.436 10 H HA 0.139 4.695 4.556 -0.000 0.000 0.294 10 H C 2.199 177.443 175.328 -0.141 0.000 1.048 10 H CA 1.102 57.076 56.048 -0.123 0.000 1.353 10 H CB -0.260 29.450 29.762 -0.087 0.000 1.414 10 H HN 0.352 nan 8.280 nan 0.000 0.536 11 L N 0.944 122.140 121.223 -0.045 0.000 2.012 11 L HA -0.168 4.175 4.340 0.006 0.000 0.210 11 L C 2.786 179.508 176.870 -0.246 0.000 1.073 11 L CA 1.333 56.108 54.840 -0.108 0.000 0.748 11 L CB -0.327 41.697 42.059 -0.058 0.000 0.891 11 L HN 0.168 nan 8.230 nan 0.000 0.431 12 V N -3.299 116.404 119.914 -0.353 0.000 2.515 12 V HA -0.181 3.942 4.120 0.006 0.000 0.250 12 V C 2.300 178.217 176.094 -0.295 0.000 1.058 12 V CA 1.724 63.778 62.300 -0.411 0.000 1.064 12 V CB -0.565 31.037 31.823 -0.369 0.000 0.675 12 V HN 0.338 nan 8.190 nan 0.000 0.461 13 E N 1.590 121.669 120.200 -0.202 0.000 2.106 13 E HA -0.013 4.341 4.350 0.006 0.000 0.192 13 E C 2.114 178.673 176.600 -0.068 0.000 0.984 13 E CA 1.745 58.081 56.400 -0.108 0.000 0.806 13 E CB -0.581 29.051 29.700 -0.113 0.000 0.750 13 E HN 0.678 nan 8.360 nan 0.000 0.458 14 A N 0.316 123.068 122.820 -0.114 0.000 1.898 14 A HA -0.076 4.247 4.320 0.006 0.000 0.216 14 A C 2.290 179.761 177.584 -0.189 0.000 1.181 14 A CA 1.182 53.156 52.037 -0.105 0.000 0.620 14 A CB -0.673 18.274 19.000 -0.087 0.000 0.819 14 A HN 0.318 nan 8.150 nan 0.000 0.442 15 L N -1.990 119.016 121.223 -0.362 0.000 2.046 15 L HA -0.212 4.131 4.340 0.006 0.000 0.208 15 L C 2.582 179.134 176.870 -0.531 0.000 1.077 15 L CA 1.802 56.285 54.840 -0.595 0.000 0.747 15 L CB -0.667 40.682 42.059 -1.183 0.000 0.896 15 L HN 0.594 nan 8.230 nan 0.000 0.432 16 Y N 0.682 120.660 120.300 -0.537 0.000 2.128 16 Y HA -0.264 4.290 4.550 0.007 0.000 0.284 16 Y C 2.295 178.164 175.900 -0.052 0.000 1.154 16 Y CA 1.601 59.632 58.100 -0.115 0.000 1.149 16 Y CB -0.180 38.282 38.460 0.003 0.000 0.976 16 Y HN 0.000 nan 8.280 nan 0.000 0.505 17 L N -1.455 119.719 121.223 -0.082 0.000 2.027 17 L HA -0.189 4.154 4.340 0.006 0.000 0.206 17 L C 2.358 179.141 176.870 -0.146 0.000 1.074 17 L CA 1.086 55.846 54.840 -0.133 0.000 0.745 17 L CB -0.766 41.276 42.059 -0.028 0.000 0.898 17 L HN 0.077 nan 8.230 nan 0.000 0.433 18 V N -0.921 118.919 119.914 -0.123 0.000 2.343 18 V HA -0.292 3.832 4.120 0.006 0.000 0.247 18 V C 2.418 178.460 176.094 -0.086 0.000 1.051 18 V CA 1.778 64.019 62.300 -0.098 0.000 1.036 18 V CB -0.454 31.313 31.823 -0.094 0.000 0.654 18 V HN 0.568 nan 8.190 nan 0.000 0.451 19 C N -0.375 118.871 119.300 -0.089 0.000 2.468 19 C HA 0.376 4.839 4.460 0.006 0.000 0.277 19 C C 2.090 177.058 174.990 -0.037 0.000 1.400 19 C CA -0.042 58.964 59.018 -0.020 0.000 1.770 19 C CB -1.370 26.420 27.740 0.083 0.000 1.905 19 C HN 0.805 nan 8.230 nan 0.000 0.519 20 G N 1.330 110.052 108.800 -0.131 0.000 2.651 20 G HA2 -0.349 3.614 3.960 0.006 0.000 0.315 20 G HA3 -0.349 3.614 3.960 0.006 0.000 0.315 20 G C 0.806 175.654 174.900 -0.086 0.000 1.258 20 G CA 0.829 45.833 45.100 -0.160 0.000 1.002 20 G HN 0.480 nan 8.290 nan 0.000 0.551 21 E N 0.824 120.996 120.200 -0.047 0.000 2.265 21 E HA -0.109 4.244 4.350 0.006 0.000 0.196 21 E C 2.751 179.361 176.600 0.017 0.000 0.996 21 E CA 1.092 57.485 56.400 -0.012 0.000 0.832 21 E CB -0.085 29.610 29.700 -0.007 0.000 0.756 21 E HN 0.557 nan 8.360 nan 0.000 0.491 22 R N 0.345 120.863 120.500 0.029 0.000 2.096 22 R HA -0.027 4.316 4.340 0.006 0.000 0.235 22 R C 1.320 177.672 176.300 0.087 0.000 1.127 22 R CA 0.696 56.831 56.100 0.058 0.000 0.968 22 R CB -0.280 30.060 30.300 0.067 0.000 0.861 22 R HN 0.167 nan 8.270 nan 0.000 0.440 23 G N 0.349 109.221 108.800 0.120 0.000 2.760 23 G HA2 -0.190 3.774 3.960 0.006 0.000 0.246 23 G HA3 -0.190 3.774 3.960 0.006 0.000 0.246 23 G C -0.440 174.625 174.900 0.275 0.000 1.359 23 G CA -0.211 44.979 45.100 0.150 0.000 0.861 23 G HN 0.351 nan 8.290 nan 0.000 0.541 24 F N -2.641 117.364 119.950 0.093 0.000 2.773 24 F HA 0.794 5.325 4.527 0.006 0.000 0.314 24 F C -0.729 175.156 175.800 0.142 0.000 1.160 24 F CA -1.984 56.059 58.000 0.071 0.000 0.920 24 F CB 0.843 39.812 39.000 -0.052 0.000 1.323 24 F HN 1.191 nan 8.300 nan 0.000 0.457 25 F N 0.951 121.042 119.950 0.234 0.000 2.482 25 F HA 0.714 5.245 4.527 0.007 0.000 0.331 25 F C -1.779 174.223 175.800 0.337 0.000 1.115 25 F CA -1.683 56.398 58.000 0.136 0.000 0.955 25 F CB 1.219 40.267 39.000 0.080 0.000 1.136 25 F HN 0.661 nan 8.300 nan 0.000 0.452 26 Y N 3.450 123.856 120.300 0.176 0.000 2.345 26 Y HA 0.568 5.122 4.550 0.007 0.000 0.331 26 Y C -0.597 175.405 175.900 0.169 0.000 0.959 26 Y CA -0.955 57.236 58.100 0.151 0.000 1.204 26 Y CB 1.552 40.147 38.460 0.225 0.000 1.135 26 Y HN 0.864 nan 8.280 nan 0.000 0.477 27 T N 5.184 119.574 114.554 -0.275 0.000 3.009 27 T HA 0.309 4.662 4.350 0.006 0.000 0.346 27 T C -2.049 172.434 174.700 -0.363 0.000 1.092 27 T CA -1.626 60.360 62.100 -0.189 0.000 1.080 27 T CB 1.240 70.142 68.868 0.057 0.000 1.037 27 T HN 0.568 nan 8.240 nan 0.000 0.487 28 P HA 0.122 nan 4.420 nan 0.000 0.239 28 P C 0.846 178.077 177.300 -0.116 0.000 1.184 28 P CA 0.289 63.200 63.100 -0.315 0.000 0.760 28 P CB -0.308 31.280 31.700 -0.187 0.000 0.884 29 K N 0.000 120.351 120.400 -0.082 0.000 0.000 29 K HA 0.000 4.324 4.320 0.006 0.000 0.000 29 K CA 0.000 56.268 56.287 -0.032 0.000 0.000 29 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000