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 2ws7_1_J DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG E 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 0.000 175.815 175.800 0.024 0.000 0.967 1 F CA 0.000 58.010 58.000 0.016 0.000 1.383 1 F CB 0.000 39.011 39.000 0.018 0.000 1.145 2 V N 1.743 121.290 119.914 -0.612 0.000 3.350 2 V HA 0.187 4.306 4.120 -0.002 0.000 0.354 2 V C 1.224 177.241 176.094 -0.130 0.000 1.257 2 V CA 0.331 62.430 62.300 -0.335 0.000 1.323 2 V CB -0.876 30.720 31.823 -0.379 0.000 1.201 2 V HN 0.766 nan 8.190 nan 0.000 0.447 3 N N 1.424 120.170 118.700 0.075 0.000 2.132 3 N HA -0.277 4.461 4.740 -0.002 0.000 0.191 3 N C 1.695 177.279 175.510 0.123 0.000 1.015 3 N CA 2.282 55.453 53.050 0.202 0.000 0.864 3 N CB -0.057 38.584 38.487 0.258 0.000 1.006 3 N HN 0.785 nan 8.380 nan 0.000 0.430 4 Q N -0.190 119.666 119.800 0.093 0.000 2.046 4 Q HA -0.161 4.177 4.340 -0.002 0.000 0.200 4 Q C 2.012 178.052 176.000 0.068 0.000 0.975 4 Q CA 1.359 57.206 55.803 0.073 0.000 0.836 4 Q CB -0.131 28.644 28.738 0.062 0.000 0.896 4 Q HN 0.469 nan 8.270 nan 0.000 0.428 5 H N -0.092 118.973 119.070 -0.008 0.000 2.319 5 H HA -0.157 4.397 4.556 -0.003 0.000 0.297 5 H C 1.710 177.039 175.328 0.002 0.000 1.097 5 H CA 2.181 58.217 56.048 -0.021 0.000 1.285 5 H CB -0.141 29.586 29.762 -0.059 0.000 1.368 5 H HN 0.245 nan 8.280 nan 0.000 0.495 6 L N -1.106 120.152 121.223 0.057 0.000 2.056 6 L HA -0.186 4.152 4.340 -0.002 0.000 0.207 6 L C 2.985 179.935 176.870 0.133 0.000 1.078 6 L CA 1.146 56.035 54.840 0.081 0.000 0.749 6 L CB -0.690 41.470 42.059 0.169 0.000 0.901 6 L HN 0.489 nan 8.230 nan 0.000 0.433 7 C N 0.568 119.936 119.300 0.115 0.000 2.446 7 C HA -0.044 4.415 4.460 -0.002 0.000 0.277 7 C C 2.923 177.953 174.990 0.067 0.000 1.275 7 C CA 0.763 59.850 59.018 0.116 0.000 1.727 7 C CB -1.227 26.554 27.740 0.069 0.000 2.010 7 C HN 0.637 nan 8.230 nan 0.000 0.486 8 G N -0.245 108.550 108.800 -0.008 0.000 2.469 8 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.219 8 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.219 8 G C 1.945 176.792 174.900 -0.089 0.000 1.150 8 G CA 1.407 46.475 45.100 -0.054 0.000 0.763 8 G HN 0.647 nan 8.290 nan 0.000 0.561 9 S N -0.372 115.229 115.700 -0.165 0.000 2.399 9 S HA -0.152 4.317 4.470 -0.002 0.000 0.231 9 S C 2.096 176.594 174.600 -0.171 0.000 1.022 9 S CA 1.480 59.552 58.200 -0.215 0.000 0.983 9 S CB -0.497 62.524 63.200 -0.298 0.000 0.803 9 S HN 0.599 nan 8.310 nan 0.000 0.480 10 H N 0.279 119.321 119.070 -0.046 0.000 2.482 10 H HA 0.183 4.739 4.556 -0.001 0.000 0.286 10 H C 2.084 177.409 175.328 -0.005 0.000 1.017 10 H CA 1.061 57.100 56.048 -0.015 0.000 1.322 10 H CB -0.049 29.712 29.762 -0.003 0.000 1.426 10 H HN 0.377 nan 8.280 nan 0.000 0.546 11 L N 0.637 121.917 121.223 0.095 0.000 2.005 11 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 11 L C 2.871 179.765 176.870 0.041 0.000 1.072 11 L CA 1.102 55.977 54.840 0.058 0.000 0.744 11 L CB -0.356 41.724 42.059 0.035 0.000 0.895 11 L HN 0.136 nan 8.230 nan 0.000 0.433 12 V N -1.617 118.305 119.914 0.012 0.000 2.332 12 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 12 V C 2.207 178.329 176.094 0.048 0.000 1.055 12 V CA 2.253 64.562 62.300 0.014 0.000 1.038 12 V CB -0.651 31.157 31.823 -0.026 0.000 0.651 12 V HN 0.618 nan 8.190 nan 0.000 0.450 13 E N 0.905 121.122 120.200 0.028 0.000 2.058 13 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 13 E C 2.203 178.872 176.600 0.115 0.000 0.997 13 E CA 1.736 58.177 56.400 0.068 0.000 0.801 13 E CB -0.497 29.215 29.700 0.019 0.000 0.746 13 E HN 0.735 nan 8.360 nan 0.000 0.450 14 A N 0.935 123.807 122.820 0.087 0.000 1.969 14 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 14 A C 2.218 179.838 177.584 0.059 0.000 1.169 14 A CA 0.950 53.030 52.037 0.071 0.000 0.635 14 A CB -0.561 18.476 19.000 0.062 0.000 0.810 14 A HN 0.343 nan 8.150 nan 0.000 0.445 15 L N -2.074 119.189 121.223 0.067 0.000 2.141 15 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 15 L C 2.545 179.461 176.870 0.075 0.000 1.094 15 L CA 1.528 56.402 54.840 0.057 0.000 0.763 15 L CB -0.469 41.623 42.059 0.055 0.000 0.908 15 L HN 0.625 nan 8.230 nan 0.000 0.437 16 Y N 0.342 120.640 120.300 -0.003 0.000 2.263 16 Y HA -0.239 4.311 4.550 -0.001 0.000 0.292 16 Y C 2.259 178.158 175.900 -0.002 0.000 1.130 16 Y CA 1.360 59.458 58.100 -0.004 0.000 1.179 16 Y CB -0.084 38.371 38.460 -0.008 0.000 0.998 16 Y HN 0.064 nan 8.280 nan 0.000 0.532 17 L N -0.812 120.364 121.223 -0.078 0.000 2.141 17 L HA -0.096 4.243 4.340 -0.002 0.000 0.209 17 L C 1.812 178.594 176.870 -0.146 0.000 1.094 17 L CA 1.494 56.251 54.840 -0.138 0.000 0.763 17 L CB -0.403 41.650 42.059 -0.010 0.000 0.908 17 L HN 0.135 nan 8.230 nan 0.000 0.437 18 V N -2.300 117.557 119.914 -0.095 0.000 2.795 18 V HA -0.118 4.001 4.120 -0.002 0.000 0.243 18 V C 2.021 178.064 176.094 -0.086 0.000 1.069 18 V CA 1.276 63.533 62.300 -0.071 0.000 1.089 18 V CB 0.215 32.019 31.823 -0.031 0.000 0.756 18 V HN 0.535 nan 8.190 nan 0.000 0.471 19 C N -0.193 119.054 119.300 -0.088 0.000 2.865 19 C HA 0.561 5.019 4.460 -0.002 0.000 0.280 19 C C 1.850 176.780 174.990 -0.100 0.000 1.255 19 C CA -0.234 58.745 59.018 -0.065 0.000 1.705 19 C CB -0.873 26.857 27.740 -0.017 0.000 2.080 19 C HN 0.732 nan 8.230 nan 0.000 0.591 20 G N 1.873 110.534 108.800 -0.232 0.000 2.582 20 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.300 20 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.300 20 G C -0.179 174.726 174.900 0.007 0.000 1.300 20 G CA 0.744 45.672 45.100 -0.287 0.000 0.959 20 G HN 0.569 nan 8.290 nan 0.000 0.548 21 E N 0.000 120.248 120.200 0.080 0.000 2.725 21 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 21 E CA 0.000 56.468 56.400 0.113 0.000 0.976 21 E CB 0.000 29.757 29.700 0.095 0.000 0.812 21 E HN 0.000 nan 8.360 nan 0.000 0.440