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_H 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 0.000 175.839 175.800 0.065 0.000 0.967 1 F CA 0.000 58.023 58.000 0.039 0.000 1.383 1 F CB 0.000 39.026 39.000 0.044 0.000 1.145 2 V N 1.743 121.780 119.914 0.204 0.000 2.407 2 V HA -0.303 4.219 4.120 0.670 0.000 0.248 2 V C 2.189 178.411 176.094 0.213 0.000 1.055 2 V CA 2.363 64.774 62.300 0.185 0.000 1.049 2 V CB -0.443 31.455 31.823 0.125 0.000 0.662 2 V HN 0.865 nan 8.190 nan 0.000 0.455 3 N N 0.824 119.637 118.700 0.189 0.000 2.166 3 N HA -0.260 4.882 4.740 0.670 0.000 0.186 3 N C 1.731 177.327 175.510 0.143 0.000 1.019 3 N CA 1.768 54.900 53.050 0.137 0.000 0.856 3 N CB -0.617 37.923 38.487 0.089 0.000 0.993 3 N HN 0.571 nan 8.380 nan 0.000 0.426 4 Q N -0.925 118.985 119.800 0.183 0.000 2.119 4 Q HA -0.133 4.610 4.340 0.670 0.000 0.201 4 Q C 1.848 177.969 176.000 0.203 0.000 0.972 4 Q CA 1.307 57.215 55.803 0.174 0.000 0.847 4 Q CB -0.250 28.610 28.738 0.202 0.000 0.903 4 Q HN 0.607 nan 8.270 nan 0.000 0.433 5 H N 0.647 119.794 119.070 0.129 0.000 2.321 5 H HA -0.085 4.528 4.556 0.094 0.000 0.300 5 H C 1.698 177.075 175.328 0.082 0.000 1.087 5 H CA 1.600 57.709 56.048 0.103 0.000 1.319 5 H CB -0.102 29.709 29.762 0.082 0.000 1.379 5 H HN 0.126 nan 8.280 nan 0.000 0.501 6 L N -0.986 120.273 121.223 0.060 0.000 2.056 6 L HA -0.183 4.559 4.340 0.670 0.000 0.207 6 L C 2.987 179.905 176.870 0.080 0.000 1.078 6 L CA 1.148 55.999 54.840 0.019 0.000 0.749 6 L CB -0.812 41.310 42.059 0.105 0.000 0.901 6 L HN 0.467 nan 8.230 nan 0.000 0.433 7 C N 0.821 120.182 119.300 0.101 0.000 2.413 7 C HA -0.122 4.740 4.460 0.670 0.000 0.276 7 C C 2.910 177.948 174.990 0.080 0.000 1.236 7 C CA 1.077 60.160 59.018 0.109 0.000 1.735 7 C CB -1.270 26.519 27.740 0.082 0.000 2.031 7 C HN 0.643 nan 8.230 nan 0.000 0.474 8 G N -0.742 108.089 108.800 0.052 0.000 2.432 8 G HA2 -0.216 4.146 3.960 0.670 0.000 0.219 8 G HA3 -0.216 4.146 3.960 0.670 0.000 0.219 8 G C 1.924 176.734 174.900 -0.151 0.000 1.135 8 G CA 1.223 46.336 45.100 0.021 0.000 0.767 8 G HN 0.624 nan 8.290 nan 0.000 0.550 9 S N -0.405 115.172 115.700 -0.206 0.000 2.382 9 S HA -0.134 4.739 4.470 0.670 0.000 0.228 9 S C 2.131 176.540 174.600 -0.317 0.000 1.027 9 S CA 1.263 59.276 58.200 -0.312 0.000 0.991 9 S CB -0.417 62.549 63.200 -0.389 0.000 0.823 9 S HN 0.574 nan 8.310 nan 0.000 0.469 10 H N 0.512 119.516 119.070 -0.111 0.000 2.436 10 H HA 0.154 5.114 4.556 0.673 0.000 0.294 10 H C 2.161 177.433 175.328 -0.093 0.000 1.048 10 H CA 1.111 57.109 56.048 -0.083 0.000 1.353 10 H CB -0.251 29.478 29.762 -0.054 0.000 1.414 10 H HN 0.361 nan 8.280 nan 0.000 0.536 11 L N 0.878 122.100 121.223 -0.002 0.000 2.046 11 L HA -0.159 4.583 4.340 0.670 0.000 0.208 11 L C 2.729 179.497 176.870 -0.170 0.000 1.077 11 L CA 1.237 56.046 54.840 -0.052 0.000 0.747 11 L CB -0.316 41.742 42.059 -0.002 0.000 0.896 11 L HN 0.159 nan 8.230 nan 0.000 0.432 12 V N -3.549 116.201 119.914 -0.273 0.000 2.626 12 V HA -0.168 4.354 4.120 0.670 0.000 0.252 12 V C 1.962 177.962 176.094 -0.157 0.000 1.067 12 V CA 1.382 63.495 62.300 -0.311 0.000 1.081 12 V CB -0.613 31.011 31.823 -0.332 0.000 0.686 12 V HN 0.456 nan 8.190 nan 0.000 0.468 13 E N 1.283 121.419 120.200 -0.107 0.000 2.107 13 E HA 0.000 4.752 4.350 0.670 0.000 0.191 13 E C 2.401 179.016 176.600 0.024 0.000 0.982 13 E CA 1.171 57.561 56.400 -0.017 0.000 0.809 13 E CB -0.253 29.425 29.700 -0.037 0.000 0.756 13 E HN 0.713 nan 8.360 nan 0.000 0.459 14 A N 1.414 124.214 122.820 -0.033 0.000 1.898 14 A HA -0.117 4.605 4.320 0.670 0.000 0.216 14 A C 2.205 179.725 177.584 -0.107 0.000 1.181 14 A CA 0.833 52.846 52.037 -0.039 0.000 0.620 14 A CB -0.591 18.387 19.000 -0.037 0.000 0.819 14 A HN 0.109 nan 8.150 nan 0.000 0.442 15 L N -1.924 119.150 121.223 -0.249 0.000 2.042 15 L HA -0.221 4.522 4.340 0.670 0.000 0.210 15 L C 2.599 179.260 176.870 -0.348 0.000 1.076 15 L CA 1.896 56.452 54.840 -0.474 0.000 0.749 15 L CB -0.644 40.762 42.059 -1.087 0.000 0.893 15 L HN 0.621 nan 8.230 nan 0.000 0.432 16 Y N 0.637 120.778 120.300 -0.267 0.000 2.165 16 Y HA -0.260 4.693 4.550 0.672 0.000 0.286 16 Y C 2.288 178.212 175.900 0.039 0.000 1.155 16 Y CA 1.591 59.741 58.100 0.085 0.000 1.164 16 Y CB -0.194 38.343 38.460 0.127 0.000 0.978 16 Y HN 0.010 nan 8.280 nan 0.000 0.513 17 L N -1.333 119.860 121.223 -0.049 0.000 2.072 17 L HA -0.172 4.571 4.340 0.670 0.000 0.205 17 L C 2.292 179.087 176.870 -0.124 0.000 1.079 17 L CA 0.976 55.745 54.840 -0.119 0.000 0.752 17 L CB -0.622 41.437 42.059 0.000 0.000 0.906 17 L HN 0.115 nan 8.230 nan 0.000 0.436 18 V N -1.233 118.626 119.914 -0.092 0.000 2.407 18 V HA -0.233 4.289 4.120 0.670 0.000 0.245 18 V C 2.412 178.469 176.094 -0.060 0.000 1.041 18 V CA 1.506 63.764 62.300 -0.071 0.000 1.040 18 V CB -0.218 31.568 31.823 -0.061 0.000 0.671 18 V HN 0.535 nan 8.190 nan 0.000 0.455 19 C N -0.290 118.978 119.300 -0.052 0.000 2.467 19 C HA 0.366 5.229 4.460 0.670 0.000 0.279 19 C C 2.129 177.111 174.990 -0.012 0.000 1.347 19 C CA 0.105 59.133 59.018 0.016 0.000 1.748 19 C CB -1.246 26.583 27.740 0.149 0.000 1.977 19 C HN 0.788 nan 8.230 nan 0.000 0.501 20 G N 1.065 109.800 108.800 -0.109 0.000 2.651 20 G HA2 -0.387 3.976 3.960 0.670 0.000 0.315 20 G HA3 -0.387 3.976 3.960 0.670 0.000 0.315 20 G C 0.713 175.568 174.900 -0.075 0.000 1.258 20 G CA 0.900 45.906 45.100 -0.157 0.000 1.002 20 G HN 0.476 nan 8.290 nan 0.000 0.551 21 E N 0.544 120.717 120.200 -0.046 0.000 2.209 21 E HA -0.123 4.629 4.350 0.670 0.000 0.196 21 E C 2.782 179.385 176.600 0.006 0.000 0.993 21 E CA 1.214 57.605 56.400 -0.016 0.000 0.819 21 E CB -0.109 29.584 29.700 -0.012 0.000 0.745 21 E HN 0.512 nan 8.360 nan 0.000 0.477 22 R N 0.090 120.604 120.500 0.023 0.000 2.096 22 R HA -0.031 4.711 4.340 0.670 0.000 0.235 22 R C 1.246 177.587 176.300 0.067 0.000 1.127 22 R CA 0.612 56.742 56.100 0.050 0.000 0.968 22 R CB -0.403 29.935 30.300 0.065 0.000 0.861 22 R HN 0.200 nan 8.270 nan 0.000 0.440 23 G N 0.312 109.169 108.800 0.094 0.000 2.796 23 G HA2 -0.216 4.147 3.960 0.670 0.000 0.226 23 G HA3 -0.216 4.147 3.960 0.670 0.000 0.226 23 G C -0.360 174.669 174.900 0.215 0.000 1.381 23 G CA -0.113 45.028 45.100 0.067 0.000 0.867 23 G HN 0.372 nan 8.290 nan 0.000 0.552 24 F N -3.781 116.172 119.950 0.004 0.000 2.741 24 F HA 0.776 5.697 4.527 0.658 0.000 0.311 24 F C -1.186 174.618 175.800 0.006 0.000 1.149 24 F CA -2.175 55.870 58.000 0.074 0.000 0.930 24 F CB 0.783 39.851 39.000 0.112 0.000 1.312 24 F HN 0.547 nan 8.300 nan 0.000 0.450 25 F N 1.909 122.025 119.950 0.276 0.000 2.436 25 F HA 0.487 5.413 4.527 0.665 0.000 0.340 25 F C -0.964 175.056 175.800 0.367 0.000 1.113 25 F CA -0.779 57.332 58.000 0.185 0.000 1.022 25 F CB 1.567 40.630 39.000 0.104 0.000 1.128 25 F HN 0.565 nan 8.300 nan 0.000 0.466 26 Y N 3.206 123.718 120.300 0.354 0.000 2.356 26 Y HA 0.476 5.391 4.550 0.609 0.000 0.334 26 Y C -0.360 175.674 175.900 0.222 0.000 0.958 26 Y CA -1.052 57.239 58.100 0.320 0.000 1.196 26 Y CB 1.117 39.776 38.460 0.332 0.000 1.137 26 Y HN 0.576 nan 8.280 nan 0.000 0.485 27 T N 4.983 119.317 114.554 -0.367 0.000 2.930 27 T HA 0.379 5.131 4.350 0.670 0.000 0.313 27 T C -1.961 172.479 174.700 -0.433 0.000 1.019 27 T CA -1.709 60.218 62.100 -0.288 0.000 1.004 27 T CB 1.459 70.285 68.868 -0.071 0.000 0.987 27 T HN 0.413 nan 8.240 nan 0.000 0.456 28 P HA 0.024 nan 4.420 nan 0.000 0.213 28 P C 0.823 178.062 177.300 -0.103 0.000 1.176 28 P CA 1.719 64.679 63.100 -0.234 0.000 0.919 28 P CB -0.053 31.614 31.700 -0.055 0.000 0.791 29 K N 0.000 120.366 120.400 -0.057 0.000 0.000 29 K HA 0.000 4.722 4.320 0.670 0.000 0.000 29 K CA 0.000 56.273 56.287 -0.024 0.000 0.000 29 K CB 0.000 32.501 32.500 0.002 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000