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_B 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 0.000 175.833 175.800 0.054 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.023 39.000 0.039 0.000 1.145 2 V N 1.735 121.760 119.914 0.184 0.000 2.427 2 V HA -0.294 3.828 4.120 0.002 0.000 0.248 2 V C 2.174 178.390 176.094 0.204 0.000 1.051 2 V CA 2.332 64.730 62.300 0.163 0.000 1.048 2 V CB -0.468 31.414 31.823 0.099 0.000 0.666 2 V HN 0.871 nan 8.190 nan 0.000 0.456 3 N N 0.795 119.605 118.700 0.183 0.000 2.166 3 N HA -0.257 4.484 4.740 0.002 0.000 0.186 3 N C 1.711 177.304 175.510 0.138 0.000 1.019 3 N CA 1.772 54.901 53.050 0.133 0.000 0.856 3 N CB -0.598 37.941 38.487 0.086 0.000 0.993 3 N HN 0.582 nan 8.380 nan 0.000 0.426 4 Q N -0.924 118.981 119.800 0.176 0.000 2.123 4 Q HA -0.134 4.208 4.340 0.002 0.000 0.199 4 Q C 1.835 177.950 176.000 0.191 0.000 0.966 4 Q CA 1.288 57.188 55.803 0.163 0.000 0.845 4 Q CB -0.268 28.583 28.738 0.188 0.000 0.907 4 Q HN 0.622 nan 8.270 nan 0.000 0.439 5 H N 0.805 119.948 119.070 0.121 0.000 2.353 5 H HA -0.079 4.479 4.556 0.003 0.000 0.300 5 H C 1.770 177.143 175.328 0.075 0.000 1.090 5 H CA 1.522 57.627 56.048 0.096 0.000 1.327 5 H CB -0.051 29.757 29.762 0.078 0.000 1.383 5 H HN 0.109 nan 8.280 nan 0.000 0.508 6 L N -1.022 120.272 121.223 0.118 0.000 2.056 6 L HA -0.165 4.177 4.340 0.002 0.000 0.207 6 L C 2.933 179.865 176.870 0.103 0.000 1.078 6 L CA 1.038 55.919 54.840 0.069 0.000 0.749 6 L CB -0.762 41.376 42.059 0.132 0.000 0.901 6 L HN 0.473 nan 8.230 nan 0.000 0.433 7 C N 0.831 120.190 119.300 0.098 0.000 2.429 7 C HA -0.105 4.356 4.460 0.002 0.000 0.277 7 C C 2.919 177.945 174.990 0.060 0.000 1.262 7 C CA 1.011 60.085 59.018 0.094 0.000 1.733 7 C CB -1.228 26.551 27.740 0.065 0.000 2.010 7 C HN 0.638 nan 8.230 nan 0.000 0.483 8 G N -0.613 108.201 108.800 0.023 0.000 2.442 8 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 8 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 8 G C 1.936 176.707 174.900 -0.214 0.000 1.141 8 G CA 1.277 46.357 45.100 -0.032 0.000 0.763 8 G HN 0.617 nan 8.290 nan 0.000 0.554 9 S N -0.369 115.188 115.700 -0.239 0.000 2.370 9 S HA -0.159 4.312 4.470 0.002 0.000 0.226 9 S C 2.161 176.551 174.600 -0.349 0.000 1.033 9 S CA 1.475 59.476 58.200 -0.332 0.000 1.011 9 S CB -0.454 62.529 63.200 -0.362 0.000 0.852 9 S HN 0.590 nan 8.310 nan 0.000 0.457 10 H N 0.585 119.572 119.070 -0.139 0.000 2.395 10 H HA 0.105 4.661 4.556 0.000 0.000 0.299 10 H C 2.233 177.483 175.328 -0.130 0.000 1.070 10 H CA 1.312 57.294 56.048 -0.110 0.000 1.356 10 H CB -0.343 29.375 29.762 -0.074 0.000 1.401 10 H HN 0.360 nan 8.280 nan 0.000 0.524 11 L N 0.897 122.097 121.223 -0.038 0.000 2.012 11 L HA -0.178 4.163 4.340 0.002 0.000 0.210 11 L C 2.807 179.538 176.870 -0.232 0.000 1.073 11 L CA 1.332 56.113 54.840 -0.099 0.000 0.748 11 L CB -0.417 41.613 42.059 -0.048 0.000 0.891 11 L HN 0.166 nan 8.230 nan 0.000 0.431 12 V N -3.723 115.989 119.914 -0.336 0.000 2.515 12 V HA -0.164 3.957 4.120 0.002 0.000 0.250 12 V C 2.301 178.243 176.094 -0.254 0.000 1.058 12 V CA 1.355 63.418 62.300 -0.395 0.000 1.064 12 V CB -0.597 30.998 31.823 -0.380 0.000 0.675 12 V HN 0.356 nan 8.190 nan 0.000 0.461 13 E N 1.308 121.403 120.200 -0.176 0.000 2.072 13 E HA -0.053 4.299 4.350 0.002 0.000 0.191 13 E C 2.431 179.012 176.600 -0.031 0.000 0.985 13 E CA 1.684 58.038 56.400 -0.078 0.000 0.801 13 E CB -0.631 29.013 29.700 -0.093 0.000 0.750 13 E HN 0.691 nan 8.360 nan 0.000 0.452 14 A N 1.188 123.959 122.820 -0.082 0.000 1.902 14 A HA -0.137 4.184 4.320 0.002 0.000 0.217 14 A C 2.402 179.896 177.584 -0.150 0.000 1.181 14 A CA 1.093 53.083 52.037 -0.078 0.000 0.623 14 A CB -0.735 18.221 19.000 -0.074 0.000 0.818 14 A HN 0.189 nan 8.150 nan 0.000 0.443 15 L N -2.086 118.946 121.223 -0.318 0.000 2.046 15 L HA -0.211 4.131 4.340 0.002 0.000 0.208 15 L C 2.595 179.234 176.870 -0.385 0.000 1.077 15 L CA 1.837 56.353 54.840 -0.540 0.000 0.747 15 L CB -0.662 40.684 42.059 -1.189 0.000 0.896 15 L HN 0.611 nan 8.230 nan 0.000 0.432 16 Y N 0.691 120.791 120.300 -0.334 0.000 2.128 16 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 16 Y C 2.300 178.219 175.900 0.032 0.000 1.154 16 Y CA 1.636 59.776 58.100 0.067 0.000 1.149 16 Y CB -0.188 38.337 38.460 0.108 0.000 0.976 16 Y HN 0.004 nan 8.280 nan 0.000 0.505 17 L N -0.636 120.574 121.223 -0.021 0.000 2.044 17 L HA -0.149 4.192 4.340 0.002 0.000 0.205 17 L C 2.592 179.396 176.870 -0.109 0.000 1.075 17 L CA 1.324 56.108 54.840 -0.092 0.000 0.747 17 L CB -0.852 41.213 42.059 0.010 0.000 0.903 17 L HN 0.326 nan 8.230 nan 0.000 0.435 18 V N -4.148 115.714 119.914 -0.086 0.000 2.453 18 V HA -0.201 3.921 4.120 0.002 0.000 0.247 18 V C 2.226 178.285 176.094 -0.059 0.000 1.048 18 V CA 1.395 63.654 62.300 -0.069 0.000 1.049 18 V CB -0.937 30.847 31.823 -0.065 0.000 0.672 18 V HN 0.467 nan 8.190 nan 0.000 0.457 19 C N 0.975 120.242 119.300 -0.054 0.000 2.464 19 C HA 0.436 4.898 4.460 0.002 0.000 0.278 19 C C 2.258 177.236 174.990 -0.019 0.000 1.375 19 C CA 0.312 59.335 59.018 0.008 0.000 1.761 19 C CB -1.527 26.289 27.740 0.126 0.000 1.944 19 C HN 1.059 nan 8.230 nan 0.000 0.509 20 G N 1.129 109.861 108.800 -0.113 0.000 2.614 20 G HA2 -0.409 3.552 3.960 0.002 0.000 0.303 20 G HA3 -0.409 3.552 3.960 0.002 0.000 0.303 20 G C 1.083 175.930 174.900 -0.089 0.000 1.270 20 G CA 1.672 46.680 45.100 -0.153 0.000 0.988 20 G HN 0.584 nan 8.290 nan 0.000 0.551 21 E N -0.352 119.815 120.200 -0.054 0.000 2.219 21 E HA -0.216 4.135 4.350 0.002 0.000 0.198 21 E C 2.469 179.072 176.600 0.005 0.000 0.998 21 E CA 2.311 58.698 56.400 -0.021 0.000 0.818 21 E CB -0.489 29.203 29.700 -0.013 0.000 0.741 21 E HN 0.817 nan 8.360 nan 0.000 0.477 22 R N -1.147 119.365 120.500 0.021 0.000 2.148 22 R HA 0.291 4.633 4.340 0.002 0.000 0.227 22 R C 1.688 178.033 176.300 0.074 0.000 1.103 22 R CA 0.580 56.710 56.100 0.050 0.000 0.983 22 R CB -0.325 30.013 30.300 0.063 0.000 0.874 22 R HN 0.662 nan 8.270 nan 0.000 0.451 23 G N 0.171 109.028 108.800 0.094 0.000 2.782 23 G HA2 -0.179 3.783 3.960 0.002 0.000 0.228 23 G HA3 -0.179 3.783 3.960 0.002 0.000 0.228 23 G C -0.377 174.656 174.900 0.222 0.000 1.372 23 G CA -0.198 44.953 45.100 0.084 0.000 0.862 23 G HN 0.357 nan 8.290 nan 0.000 0.547 24 F N -2.892 117.125 119.950 0.110 0.000 2.858 24 F HA 0.772 5.300 4.527 0.001 0.000 0.319 24 F C -0.830 175.083 175.800 0.188 0.000 1.166 24 F CA -1.829 56.240 58.000 0.116 0.000 0.899 24 F CB 0.707 39.690 39.000 -0.029 0.000 1.332 24 F HN 1.238 nan 8.300 nan 0.000 0.461 25 F N 0.854 120.996 119.950 0.320 0.000 2.482 25 F HA 0.718 5.247 4.527 0.004 0.000 0.331 25 F C -1.765 174.275 175.800 0.401 0.000 1.115 25 F CA -1.798 56.330 58.000 0.214 0.000 0.955 25 F CB 1.200 40.269 39.000 0.114 0.000 1.136 25 F HN 0.662 nan 8.300 nan 0.000 0.452 26 Y N 3.120 123.560 120.300 0.234 0.000 2.345 26 Y HA 0.568 5.121 4.550 0.005 0.000 0.331 26 Y C -0.620 175.377 175.900 0.162 0.000 0.959 26 Y CA -0.973 57.222 58.100 0.160 0.000 1.204 26 Y CB 1.604 40.198 38.460 0.223 0.000 1.135 26 Y HN 0.829 nan 8.280 nan 0.000 0.477 27 T N 5.338 119.704 114.554 -0.315 0.000 3.226 27 T HA 0.239 4.590 4.350 0.002 0.000 0.378 27 T C -1.760 172.744 174.700 -0.328 0.000 1.380 27 T CA -1.361 60.622 62.100 -0.196 0.000 1.396 27 T CB 0.900 69.799 68.868 0.052 0.000 1.044 27 T HN 0.535 nan 8.240 nan 0.000 0.586 28 P HA -0.057 nan 4.420 nan 0.000 0.218 28 P C 0.863 178.100 177.300 -0.104 0.000 1.146 28 P CA 1.204 64.120 63.100 -0.307 0.000 0.813 28 P CB -0.037 31.564 31.700 -0.165 0.000 0.778 29 K N 0.000 120.362 120.400 -0.063 0.000 0.000 29 K HA 0.000 4.321 4.320 0.002 0.000 0.000 29 K CA 0.000 56.279 56.287 -0.013 0.000 0.000 29 K CB 0.000 32.502 32.500 0.003 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000