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 1ev6_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 0.000 175.853 175.800 0.088 0.000 0.967 1 F CA 0.000 58.033 58.000 0.056 0.000 1.383 1 F CB 0.000 39.024 39.000 0.040 0.000 1.145 2 V N 0.811 120.893 119.914 0.280 0.000 2.380 2 V HA -0.280 3.847 4.120 0.011 0.000 0.251 2 V C 1.883 178.107 176.094 0.217 0.000 1.063 2 V CA 2.435 64.863 62.300 0.214 0.000 1.055 2 V CB -0.598 31.311 31.823 0.143 0.000 0.657 2 V HN 0.699 nan 8.190 nan 0.000 0.455 3 N N 0.173 118.984 118.700 0.185 0.000 2.120 3 N HA -0.168 4.578 4.740 0.011 0.000 0.188 3 N C 1.921 177.515 175.510 0.140 0.000 1.024 3 N CA 1.378 54.507 53.050 0.132 0.000 0.852 3 N CB -0.347 38.196 38.487 0.092 0.000 1.003 3 N HN 0.564 nan 8.380 nan 0.000 0.424 4 Q N -0.166 119.741 119.800 0.180 0.000 2.119 4 Q HA -0.152 4.195 4.340 0.011 0.000 0.201 4 Q C 1.815 177.905 176.000 0.149 0.000 0.972 4 Q CA 1.138 57.036 55.803 0.158 0.000 0.847 4 Q CB -0.705 28.139 28.738 0.177 0.000 0.903 4 Q HN 0.608 nan 8.270 nan 0.000 0.433 5 H N 1.198 120.334 119.070 0.110 0.000 2.321 5 H HA 0.000 4.561 4.556 0.007 0.000 0.300 5 H C 2.061 177.446 175.328 0.096 0.000 1.087 5 H CA 1.398 57.503 56.048 0.096 0.000 1.319 5 H CB -0.130 29.678 29.762 0.077 0.000 1.379 5 H HN 0.078 nan 8.280 nan 0.000 0.501 6 L N -0.857 120.418 121.223 0.087 0.000 2.017 6 L HA -0.219 4.128 4.340 0.011 0.000 0.208 6 L C 2.970 179.896 176.870 0.094 0.000 1.073 6 L CA 1.256 56.146 54.840 0.083 0.000 0.745 6 L CB -0.802 41.332 42.059 0.124 0.000 0.894 6 L HN 0.492 nan 8.230 nan 0.000 0.432 7 C N 0.732 120.073 119.300 0.069 0.000 2.398 7 C HA -0.158 4.308 4.460 0.011 0.000 0.276 7 C C 2.906 177.936 174.990 0.066 0.000 1.222 7 C CA 1.113 60.169 59.018 0.063 0.000 1.746 7 C CB -1.325 26.446 27.740 0.052 0.000 2.039 7 C HN 0.657 nan 8.230 nan 0.000 0.470 8 G N -0.632 108.183 108.800 0.026 0.000 2.442 8 G HA2 -0.252 3.715 3.960 0.011 0.000 0.219 8 G HA3 -0.252 3.715 3.960 0.011 0.000 0.219 8 G C 1.927 176.731 174.900 -0.160 0.000 1.141 8 G CA 1.327 46.423 45.100 -0.005 0.000 0.763 8 G HN 0.669 nan 8.290 nan 0.000 0.554 9 S N -0.405 115.187 115.700 -0.180 0.000 2.382 9 S HA -0.140 4.337 4.470 0.011 0.000 0.228 9 S C 2.097 176.568 174.600 -0.214 0.000 1.027 9 S CA 1.403 59.467 58.200 -0.227 0.000 0.991 9 S CB -0.495 62.571 63.200 -0.223 0.000 0.823 9 S HN 0.598 nan 8.310 nan 0.000 0.469 10 H N 0.431 119.432 119.070 -0.114 0.000 2.403 10 H HA 0.139 4.698 4.556 0.005 0.000 0.298 10 H C 2.175 177.446 175.328 -0.096 0.000 1.059 10 H CA 1.297 57.295 56.048 -0.083 0.000 1.363 10 H CB -0.175 29.556 29.762 -0.052 0.000 1.410 10 H HN 0.363 nan 8.280 nan 0.000 0.528 11 L N 0.937 122.168 121.223 0.014 0.000 2.042 11 L HA -0.169 4.177 4.340 0.011 0.000 0.210 11 L C 2.819 179.590 176.870 -0.165 0.000 1.076 11 L CA 1.244 56.058 54.840 -0.042 0.000 0.749 11 L CB -0.332 41.737 42.059 0.018 0.000 0.893 11 L HN 0.170 nan 8.230 nan 0.000 0.432 12 V N -3.637 116.119 119.914 -0.264 0.000 2.515 12 V HA -0.142 3.984 4.120 0.011 0.000 0.250 12 V C 2.248 178.219 176.094 -0.204 0.000 1.058 12 V CA 1.309 63.424 62.300 -0.310 0.000 1.064 12 V CB -0.530 31.107 31.823 -0.311 0.000 0.675 12 V HN 0.354 nan 8.190 nan 0.000 0.461 13 E N 1.289 121.404 120.200 -0.141 0.000 2.107 13 E HA -0.011 4.345 4.350 0.011 0.000 0.191 13 E C 2.395 178.983 176.600 -0.021 0.000 0.982 13 E CA 1.581 57.945 56.400 -0.059 0.000 0.809 13 E CB -0.506 29.134 29.700 -0.099 0.000 0.756 13 E HN 0.718 nan 8.360 nan 0.000 0.459 14 A N 1.190 123.966 122.820 -0.074 0.000 1.898 14 A HA -0.104 4.223 4.320 0.011 0.000 0.216 14 A C 2.371 179.864 177.584 -0.152 0.000 1.181 14 A CA 0.895 52.889 52.037 -0.071 0.000 0.620 14 A CB -0.673 18.295 19.000 -0.053 0.000 0.819 14 A HN 0.173 nan 8.150 nan 0.000 0.442 15 L N -1.941 119.092 121.223 -0.316 0.000 2.083 15 L HA -0.216 4.130 4.340 0.011 0.000 0.209 15 L C 2.590 179.157 176.870 -0.506 0.000 1.083 15 L CA 1.809 56.308 54.840 -0.568 0.000 0.752 15 L CB -0.689 40.661 42.059 -1.182 0.000 0.899 15 L HN 0.598 nan 8.230 nan 0.000 0.433 16 Y N 0.893 120.919 120.300 -0.457 0.000 2.128 16 Y HA -0.279 4.278 4.550 0.012 0.000 0.284 16 Y C 2.305 178.198 175.900 -0.012 0.000 1.154 16 Y CA 1.670 59.760 58.100 -0.017 0.000 1.149 16 Y CB -0.283 38.216 38.460 0.065 0.000 0.976 16 Y HN 0.001 nan 8.280 nan 0.000 0.505 17 L N -1.470 119.681 121.223 -0.120 0.000 2.072 17 L HA -0.174 4.172 4.340 0.011 0.000 0.205 17 L C 2.347 179.129 176.870 -0.147 0.000 1.079 17 L CA 1.035 55.776 54.840 -0.165 0.000 0.752 17 L CB -0.756 41.278 42.059 -0.042 0.000 0.906 17 L HN 0.081 nan 8.230 nan 0.000 0.436 18 V N -1.048 118.795 119.914 -0.118 0.000 2.453 18 V HA -0.247 3.879 4.120 0.011 0.000 0.247 18 V C 2.391 178.441 176.094 -0.072 0.000 1.048 18 V CA 1.572 63.820 62.300 -0.086 0.000 1.049 18 V CB -0.240 31.536 31.823 -0.077 0.000 0.672 18 V HN 0.555 nan 8.190 nan 0.000 0.457 19 C N -0.434 118.823 119.300 -0.072 0.000 2.485 19 C HA 0.395 4.862 4.460 0.011 0.000 0.277 19 C C 2.058 177.039 174.990 -0.015 0.000 1.376 19 C CA 0.005 59.023 59.018 0.000 0.000 1.759 19 C CB -1.247 26.558 27.740 0.109 0.000 1.970 19 C HN 0.782 nan 8.230 nan 0.000 0.509 20 G N 1.301 110.042 108.800 -0.098 0.000 2.634 20 G HA2 -0.326 3.640 3.960 0.011 0.000 0.309 20 G HA3 -0.326 3.640 3.960 0.011 0.000 0.309 20 G C 0.781 175.645 174.900 -0.061 0.000 1.265 20 G CA 0.783 45.805 45.100 -0.129 0.000 0.998 20 G HN 0.380 nan 8.290 nan 0.000 0.551 21 E N 0.941 121.118 120.200 -0.038 0.000 2.333 21 E HA -0.078 4.278 4.350 0.011 0.000 0.198 21 E C 2.724 179.332 176.600 0.014 0.000 1.007 21 E CA 1.063 57.457 56.400 -0.011 0.000 0.845 21 E CB -0.171 29.523 29.700 -0.009 0.000 0.766 21 E HN 0.604 nan 8.360 nan 0.000 0.507 22 R N 0.096 120.613 120.500 0.029 0.000 2.115 22 R HA 0.013 4.360 4.340 0.011 0.000 0.230 22 R C 1.298 177.645 176.300 0.078 0.000 1.111 22 R CA 0.710 56.842 56.100 0.054 0.000 0.976 22 R CB -0.223 30.116 30.300 0.065 0.000 0.870 22 R HN 0.168 nan 8.270 nan 0.000 0.445 23 G N 0.564 109.429 108.800 0.108 0.000 2.782 23 G HA2 -0.214 3.753 3.960 0.011 0.000 0.228 23 G HA3 -0.214 3.753 3.960 0.011 0.000 0.228 23 G C -0.437 174.621 174.900 0.264 0.000 1.372 23 G CA -0.163 45.008 45.100 0.117 0.000 0.862 23 G HN 0.350 nan 8.290 nan 0.000 0.547 24 F N -3.440 116.518 119.950 0.014 0.000 2.741 24 F HA 0.797 5.330 4.527 0.010 0.000 0.311 24 F C -1.259 174.552 175.800 0.019 0.000 1.149 24 F CA -2.255 55.793 58.000 0.080 0.000 0.930 24 F CB 0.836 39.899 39.000 0.105 0.000 1.312 24 F HN 0.573 nan 8.300 nan 0.000 0.450 25 F N 1.973 122.047 119.950 0.208 0.000 2.458 25 F HA 0.515 5.048 4.527 0.011 0.000 0.336 25 F C -1.080 174.909 175.800 0.316 0.000 1.114 25 F CA -0.833 57.239 58.000 0.120 0.000 0.987 25 F CB 1.703 40.748 39.000 0.075 0.000 1.130 25 F HN 0.593 nan 8.300 nan 0.000 0.458 26 Y N 2.969 123.441 120.300 0.287 0.000 2.334 26 Y HA 0.434 4.991 4.550 0.012 0.000 0.336 26 Y C -0.249 175.770 175.900 0.198 0.000 0.960 26 Y CA -1.054 57.215 58.100 0.281 0.000 1.164 26 Y CB 1.225 39.854 38.460 0.282 0.000 1.155 26 Y HN 0.559 nan 8.280 nan 0.000 0.478 27 T N 5.747 120.078 114.554 -0.371 0.000 2.912 27 T HA 0.307 4.663 4.350 0.011 0.000 0.326 27 T C -1.800 172.585 174.700 -0.526 0.000 1.080 27 T CA -1.896 60.023 62.100 -0.303 0.000 1.000 27 T CB 1.291 70.094 68.868 -0.108 0.000 1.008 27 T HN 0.568 nan 8.240 nan 0.000 0.473 28 P HA 0.019 nan 4.420 nan 0.000 0.222 28 P C 0.532 177.737 177.300 -0.158 0.000 1.142 28 P CA 1.182 64.075 63.100 -0.345 0.000 0.788 28 P CB -0.015 31.634 31.700 -0.086 0.000 0.767 29 K N 0.000 120.323 120.400 -0.128 0.000 0.000 29 K HA 0.000 4.327 4.320 0.011 0.000 0.000 29 K CA 0.000 56.245 56.287 -0.070 0.000 0.000 29 K CB 0.000 32.473 32.500 -0.045 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000