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 2vjz_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.807 175.800 0.011 0.000 0.967 1 F CA 0.000 58.006 58.000 0.010 0.000 1.383 1 F CB 0.000 39.007 39.000 0.012 0.000 1.145 2 V N -0.116 119.899 119.914 0.168 0.000 2.628 2 V HA 0.568 4.766 4.120 0.130 0.000 0.306 2 V C -0.039 176.118 176.094 0.106 0.000 1.045 2 V CA -0.844 61.515 62.300 0.099 0.000 0.905 2 V CB 1.882 33.733 31.823 0.048 0.000 0.997 2 V HN 0.869 nan 8.190 nan 0.000 0.436 3 N N 2.861 121.613 118.700 0.087 0.000 2.374 3 N HA -0.079 4.739 4.740 0.130 0.000 0.269 3 N C 0.859 176.432 175.510 0.105 0.000 1.310 3 N CA 0.828 53.934 53.050 0.094 0.000 0.877 3 N CB 1.072 39.612 38.487 0.088 0.000 1.096 3 N HN 1.017 nan 8.380 nan 0.000 0.484 4 Q N 2.667 122.539 119.800 0.121 0.000 2.119 4 Q HA -0.233 4.185 4.340 0.130 0.000 0.201 4 Q C 1.443 177.538 176.000 0.157 0.000 0.972 4 Q CA 1.397 57.279 55.803 0.132 0.000 0.847 4 Q CB -0.077 28.739 28.738 0.131 0.000 0.903 4 Q HN 0.786 nan 8.270 nan 0.000 0.433 5 H N -0.079 119.035 119.070 0.074 0.000 2.387 5 H HA -0.064 4.568 4.556 0.126 0.000 0.299 5 H C 1.691 177.055 175.328 0.061 0.000 1.090 5 H CA 1.718 57.809 56.048 0.071 0.000 1.332 5 H CB -0.047 29.747 29.762 0.053 0.000 1.386 5 H HN 0.242 nan 8.280 nan 0.000 0.516 6 L N -1.141 120.097 121.223 0.026 0.000 2.109 6 L HA -0.160 4.258 4.340 0.130 0.000 0.207 6 L C 2.850 179.710 176.870 -0.017 0.000 1.086 6 L CA 0.969 55.791 54.840 -0.031 0.000 0.760 6 L CB -0.555 41.521 42.059 0.028 0.000 0.910 6 L HN 0.472 nan 8.230 nan 0.000 0.437 7 C N 0.485 119.801 119.300 0.027 0.000 2.432 7 C HA -0.115 4.423 4.460 0.130 0.000 0.277 7 C C 2.914 177.945 174.990 0.069 0.000 1.249 7 C CA 1.068 60.121 59.018 0.058 0.000 1.725 7 C CB -1.175 26.610 27.740 0.075 0.000 2.028 7 C HN 0.649 nan 8.230 nan 0.000 0.477 8 G N -0.609 108.220 108.800 0.049 0.000 2.469 8 G HA2 -0.292 3.745 3.960 0.130 0.000 0.219 8 G HA3 -0.292 3.745 3.960 0.130 0.000 0.219 8 G C 1.935 176.723 174.900 -0.187 0.000 1.150 8 G CA 1.354 46.455 45.100 0.002 0.000 0.763 8 G HN 0.616 nan 8.290 nan 0.000 0.561 9 S N -0.094 115.488 115.700 -0.197 0.000 2.374 9 S HA -0.258 4.290 4.470 0.130 0.000 0.227 9 S C 2.166 176.701 174.600 -0.109 0.000 1.037 9 S CA 2.049 60.135 58.200 -0.190 0.000 1.024 9 S CB -0.469 62.621 63.200 -0.183 0.000 0.861 9 S HN 0.685 nan 8.310 nan 0.000 0.456 10 H N 0.625 119.624 119.070 -0.118 0.000 2.326 10 H HA 0.142 4.779 4.556 0.134 0.000 0.301 10 H C 1.993 177.267 175.328 -0.090 0.000 1.081 10 H CA 1.925 57.924 56.048 -0.082 0.000 1.334 10 H CB -0.383 29.347 29.762 -0.052 0.000 1.385 10 H HN 0.357 nan 8.280 nan 0.000 0.504 11 L N 0.273 121.446 121.223 -0.084 0.000 2.083 11 L HA -0.140 4.278 4.340 0.130 0.000 0.209 11 L C 2.647 179.367 176.870 -0.249 0.000 1.083 11 L CA 1.264 56.035 54.840 -0.115 0.000 0.752 11 L CB -0.470 41.610 42.059 0.035 0.000 0.899 11 L HN 0.388 nan 8.230 nan 0.000 0.433 12 V N -3.011 116.723 119.914 -0.300 0.000 2.427 12 V HA -0.202 3.996 4.120 0.130 0.000 0.248 12 V C 2.028 178.029 176.094 -0.155 0.000 1.051 12 V CA 1.488 63.635 62.300 -0.254 0.000 1.048 12 V CB -0.664 31.034 31.823 -0.209 0.000 0.666 12 V HN 0.442 nan 8.190 nan 0.000 0.456 13 E N 1.284 121.378 120.200 -0.177 0.000 2.072 13 E HA -0.086 4.342 4.350 0.130 0.000 0.191 13 E C 2.431 178.962 176.600 -0.115 0.000 0.985 13 E CA 1.328 57.657 56.400 -0.118 0.000 0.801 13 E CB -0.383 29.217 29.700 -0.167 0.000 0.750 13 E HN 0.720 nan 8.360 nan 0.000 0.452 14 A N 1.407 124.066 122.820 -0.269 0.000 1.877 14 A HA -0.158 4.240 4.320 0.130 0.000 0.216 14 A C 2.212 179.668 177.584 -0.212 0.000 1.186 14 A CA 1.004 52.903 52.037 -0.230 0.000 0.620 14 A CB -0.672 18.165 19.000 -0.272 0.000 0.822 14 A HN 0.131 nan 8.150 nan 0.000 0.443 15 L N -1.914 119.101 121.223 -0.346 0.000 2.042 15 L HA -0.227 4.191 4.340 0.130 0.000 0.210 15 L C 2.600 179.206 176.870 -0.440 0.000 1.076 15 L CA 1.951 56.451 54.840 -0.568 0.000 0.749 15 L CB -0.666 40.672 42.059 -1.203 0.000 0.893 15 L HN 0.645 nan 8.230 nan 0.000 0.432 16 Y N 0.812 120.923 120.300 -0.316 0.000 2.081 16 Y HA -0.302 4.325 4.550 0.129 0.000 0.280 16 Y C 2.333 178.227 175.900 -0.011 0.000 1.163 16 Y CA 1.744 59.861 58.100 0.028 0.000 1.135 16 Y CB -0.327 38.183 38.460 0.084 0.000 0.970 16 Y HN -0.004 nan 8.280 nan 0.000 0.498 17 L N -1.138 120.000 121.223 -0.142 0.000 2.017 17 L HA -0.229 4.189 4.340 0.130 0.000 0.208 17 L C 2.398 179.151 176.870 -0.195 0.000 1.073 17 L CA 1.367 56.091 54.840 -0.194 0.000 0.745 17 L CB -0.900 41.132 42.059 -0.044 0.000 0.894 17 L HN 0.140 nan 8.230 nan 0.000 0.432 18 V N -0.987 118.835 119.914 -0.152 0.000 2.307 18 V HA -0.282 3.916 4.120 0.130 0.000 0.245 18 V C 2.479 178.508 176.094 -0.108 0.000 1.045 18 V CA 1.822 64.053 62.300 -0.116 0.000 1.024 18 V CB -0.405 31.355 31.823 -0.105 0.000 0.651 18 V HN 0.563 nan 8.190 nan 0.000 0.449 19 C N -0.397 118.833 119.300 -0.116 0.000 2.467 19 C HA 0.333 4.871 4.460 0.130 0.000 0.279 19 C C 2.139 177.098 174.990 -0.050 0.000 1.347 19 C CA 0.038 59.035 59.018 -0.036 0.000 1.748 19 C CB -1.373 26.414 27.740 0.079 0.000 1.977 19 C HN 0.808 nan 8.230 nan 0.000 0.501 20 G N 2.011 110.715 108.800 -0.160 0.000 2.672 20 G HA2 -0.413 3.625 3.960 0.130 0.000 0.324 20 G HA3 -0.413 3.625 3.960 0.130 0.000 0.324 20 G C 0.869 175.725 174.900 -0.072 0.000 1.286 20 G CA 0.985 45.971 45.100 -0.189 0.000 1.004 20 G HN 0.672 nan 8.290 nan 0.000 0.548 21 E N 0.731 120.908 120.200 -0.038 0.000 2.418 21 E HA 0.037 4.465 4.350 0.130 0.000 0.197 21 E C 2.326 178.944 176.600 0.031 0.000 1.026 21 E CA 0.867 57.269 56.400 0.003 0.000 0.862 21 E CB -0.139 29.563 29.700 0.002 0.000 0.799 21 E HN 0.621 nan 8.360 nan 0.000 0.518 22 R N 1.094 121.617 120.500 0.038 0.000 2.105 22 R HA -0.016 4.402 4.340 0.130 0.000 0.239 22 R C 1.229 177.599 176.300 0.116 0.000 1.135 22 R CA 0.864 57.006 56.100 0.069 0.000 0.967 22 R CB -0.607 29.733 30.300 0.067 0.000 0.861 22 R HN 0.329 nan 8.270 nan 0.000 0.442 23 G N 0.283 109.173 108.800 0.149 0.000 2.750 23 G HA2 -0.226 3.812 3.960 0.130 0.000 0.228 23 G HA3 -0.226 3.812 3.960 0.130 0.000 0.228 23 G C -0.380 174.748 174.900 0.382 0.000 1.367 23 G CA -0.085 45.135 45.100 0.199 0.000 0.871 23 G HN 0.393 nan 8.290 nan 0.000 0.560 24 F N -3.546 116.488 119.950 0.140 0.000 2.744 24 F HA 0.751 5.356 4.527 0.130 0.000 0.311 24 F C -1.052 174.905 175.800 0.262 0.000 1.144 24 F CA -2.303 55.834 58.000 0.230 0.000 0.938 24 F CB 0.620 39.721 39.000 0.169 0.000 1.292 24 F HN 0.574 nan 8.300 nan 0.000 0.444 25 F N 1.906 121.973 119.950 0.195 0.000 2.422 25 F HA 0.603 5.207 4.527 0.129 0.000 0.333 25 F C -0.900 175.095 175.800 0.326 0.000 1.095 25 F CA -0.926 57.146 58.000 0.120 0.000 1.038 25 F CB 1.724 40.771 39.000 0.079 0.000 1.156 25 F HN 0.648 nan 8.300 nan 0.000 0.483 26 Y N 1.329 121.772 120.300 0.239 0.000 2.457 26 Y HA 0.533 5.159 4.550 0.127 0.000 0.343 26 Y C -1.038 174.953 175.900 0.152 0.000 0.994 26 Y CA -0.526 57.725 58.100 0.251 0.000 1.031 26 Y CB 2.076 40.730 38.460 0.324 0.000 1.246 26 Y HN 0.523 nan 8.280 nan 0.000 0.449 27 T N 7.283 121.631 114.554 -0.344 0.000 2.921 27 T HA 0.434 4.862 4.350 0.130 0.000 0.297 27 T C -2.523 171.984 174.700 -0.321 0.000 1.013 27 T CA -1.053 60.958 62.100 -0.148 0.000 0.990 27 T CB 1.560 70.403 68.868 -0.042 0.000 1.023 27 T HN 0.448 nan 8.240 nan 0.000 0.447 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 63.140 63.100 0.067 0.000 0.800 28 P CB 0.000 31.825 31.700 0.209 0.000 0.726