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 3a0h_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 1.870 122.068 120.200 -0.002 0.000 2.174 2 E HA 0.552 4.901 4.350 -0.001 0.000 0.282 2 E C -2.056 174.543 176.600 -0.002 0.000 0.992 2 E CA -1.429 54.970 56.400 -0.002 0.000 0.803 2 E CB 1.198 30.897 29.700 -0.002 0.000 1.090 2 E HN 0.129 nan 8.360 nan 0.000 0.396 3 P HA -0.025 nan 4.420 nan 0.000 0.262 3 P C -0.229 177.070 177.300 -0.002 0.000 1.182 3 P CA 0.110 63.209 63.100 -0.002 0.000 0.761 3 P CB 0.348 32.047 31.700 -0.002 0.000 0.795 4 N N 4.073 122.771 118.700 -0.002 0.000 2.530 4 N HA 0.098 4.837 4.740 -0.001 0.000 0.273 4 N C -1.035 174.474 175.510 -0.002 0.000 1.173 4 N CA -1.559 51.489 53.050 -0.002 0.000 0.967 4 N CB 0.485 38.971 38.487 -0.003 0.000 1.109 4 N HN 0.204 nan 8.380 nan 0.000 0.453 5 P HA -0.112 nan 4.420 nan 0.000 0.214 5 P C -0.603 176.696 177.300 -0.002 0.000 1.162 5 P CA 0.966 64.065 63.100 -0.002 0.000 0.874 5 P CB -0.094 31.605 31.700 -0.002 0.000 0.784 6 N N 1.936 120.635 118.700 -0.002 0.000 2.718 6 N HA -0.075 4.665 4.740 -0.001 0.000 0.315 6 N C 0.612 176.121 175.510 -0.003 0.000 1.191 6 N CA 0.477 53.526 53.050 -0.002 0.000 1.172 6 N CB -0.335 38.151 38.487 -0.003 0.000 1.441 6 N HN 0.286 nan 8.380 nan 0.000 0.519 7 R N 0.818 121.316 120.500 -0.003 0.000 2.613 7 R HA 0.089 4.428 4.340 -0.001 0.000 0.361 7 R C -0.085 176.212 176.300 -0.003 0.000 1.072 7 R CA -0.444 55.654 56.100 -0.003 0.000 1.089 7 R CB 0.397 30.695 30.300 -0.003 0.000 1.343 7 R HN 0.374 nan 8.270 nan 0.000 0.571 8 Q N 1.532 121.330 119.800 -0.003 0.000 2.348 8 Q HA -0.039 4.301 4.340 -0.001 0.000 0.331 8 Q C -1.950 174.048 176.000 -0.004 0.000 1.099 8 Q CA 0.192 55.993 55.803 -0.003 0.000 1.021 8 Q CB -0.197 28.539 28.738 -0.003 0.000 1.166 8 Q HN 0.061 nan 8.270 nan 0.000 0.393 9 P HA 0.157 nan 4.420 nan 0.000 0.282 9 P C -1.064 176.233 177.300 -0.005 0.000 1.286 9 P CA -0.472 62.625 63.100 -0.005 0.000 0.777 9 P CB 0.620 32.317 31.700 -0.004 0.000 1.184 10 V N -0.960 118.950 119.914 -0.007 0.000 2.864 10 V HA 0.482 4.601 4.120 -0.001 0.000 0.314 10 V C -0.224 175.865 176.094 -0.008 0.000 1.073 10 V CA -0.572 61.724 62.300 -0.008 0.000 0.956 10 V CB 1.878 33.696 31.823 -0.009 0.000 1.023 10 V HN 0.461 nan 8.190 nan 0.000 0.435 11 E N 2.629 122.824 120.200 -0.008 0.000 2.246 11 E HA 0.634 4.984 4.350 -0.001 0.000 0.266 11 E C -1.942 174.652 176.600 -0.010 0.000 0.880 11 E CA -0.584 55.812 56.400 -0.008 0.000 0.762 11 E CB 2.432 32.130 29.700 -0.004 0.000 1.180 11 E HN 0.671 nan 8.360 nan 0.000 0.416 12 L N 5.731 126.946 121.223 -0.013 0.000 2.680 12 L HA 0.246 4.586 4.340 -0.001 0.000 0.260 12 L C -0.880 175.976 176.870 -0.023 0.000 0.975 12 L CA -0.684 54.146 54.840 -0.018 0.000 0.920 12 L CB 0.959 43.002 42.059 -0.026 0.000 1.234 12 L HN 0.526 nan 8.230 nan 0.000 0.429 13 N N 3.494 122.187 118.700 -0.012 0.000 2.445 13 N HA 0.115 4.854 4.740 -0.001 0.000 0.264 13 N C 0.785 176.286 175.510 -0.015 0.000 1.227 13 N CA -0.567 52.479 53.050 -0.007 0.000 0.963 13 N CB 0.988 39.481 38.487 0.012 0.000 1.188 13 N HN 0.674 nan 8.380 nan 0.000 0.491 14 R N -0.119 120.377 120.500 -0.006 0.000 2.228 14 R HA -0.207 4.132 4.340 -0.001 0.000 0.259 14 R C 0.728 177.065 176.300 0.062 0.000 1.183 14 R CA 2.215 58.312 56.100 -0.006 0.000 1.002 14 R CB -0.152 30.192 30.300 0.073 0.000 0.879 14 R HN 0.734 nan 8.270 nan 0.000 0.467 15 T N -1.391 113.240 114.554 0.129 0.000 2.980 15 T HA -0.039 4.311 4.350 -0.001 0.000 0.239 15 T C 1.558 176.346 174.700 0.146 0.000 1.011 15 T CA 0.861 63.113 62.100 0.253 0.000 1.171 15 T CB -0.089 68.879 68.868 0.166 0.000 0.873 15 T HN 0.334 nan 8.240 nan 0.000 0.431 16 S N 1.622 117.362 115.700 0.066 0.000 2.421 16 S HA -0.198 4.271 4.470 -0.001 0.000 0.239 16 S C 2.082 176.690 174.600 0.012 0.000 1.054 16 S CA 1.685 59.907 58.200 0.037 0.000 1.035 16 S CB -0.554 62.654 63.200 0.014 0.000 0.840 16 S HN 0.381 nan 8.310 nan 0.000 0.475 17 L N 0.084 121.279 121.223 -0.046 0.000 2.093 17 L HA 0.078 4.417 4.340 -0.001 0.000 0.208 17 L C 1.942 178.744 176.870 -0.114 0.000 1.085 17 L CA 1.827 56.595 54.840 -0.120 0.000 0.755 17 L CB -1.041 40.882 42.059 -0.228 0.000 0.904 17 L HN 0.322 nan 8.230 nan 0.000 0.435 18 Y N -0.132 120.171 120.300 0.005 0.000 2.224 18 Y HA -0.160 4.390 4.550 -0.001 0.000 0.289 18 Y C 2.318 178.223 175.900 0.008 0.000 1.146 18 Y CA 1.704 59.808 58.100 0.007 0.000 1.182 18 Y CB -0.449 38.015 38.460 0.007 0.000 0.983 18 Y HN 0.170 nan 8.280 nan 0.000 0.524 19 L N -1.703 119.615 121.223 0.157 0.000 2.023 19 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 19 L C 2.725 179.631 176.870 0.059 0.000 1.073 19 L CA 1.226 56.122 54.840 0.094 0.000 0.745 19 L CB -1.473 40.627 42.059 0.070 0.000 0.900 19 L HN 0.262 nan 8.230 nan 0.000 0.435 20 G N 0.886 109.707 108.800 0.035 0.000 2.547 20 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.221 20 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.221 20 G C 1.650 176.561 174.900 0.018 0.000 1.140 20 G CA 0.997 46.106 45.100 0.014 0.000 0.760 20 G HN 0.230 nan 8.290 nan 0.000 0.583 21 L N -0.486 120.751 121.223 0.024 0.000 2.072 21 L HA 0.044 4.384 4.340 -0.001 0.000 0.205 21 L C 2.670 179.572 176.870 0.053 0.000 1.079 21 L CA 0.513 55.372 54.840 0.031 0.000 0.752 21 L CB -0.437 41.641 42.059 0.031 0.000 0.906 21 L HN 0.260 nan 8.230 nan 0.000 0.436 22 L N 0.004 121.270 121.223 0.071 0.000 2.201 22 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 22 L C 2.209 179.111 176.870 0.054 0.000 1.105 22 L CA 1.430 56.311 54.840 0.068 0.000 0.775 22 L CB -0.421 41.682 42.059 0.073 0.000 0.913 22 L HN 0.145 nan 8.230 nan 0.000 0.440 23 L N -0.625 120.625 121.223 0.045 0.000 2.027 23 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 23 L C 2.263 179.152 176.870 0.033 0.000 1.074 23 L CA 1.885 56.746 54.840 0.035 0.000 0.745 23 L CB -0.442 41.632 42.059 0.024 0.000 0.898 23 L HN 0.275 nan 8.230 nan 0.000 0.433 24 I N -0.987 119.599 120.570 0.027 0.000 2.162 24 I HA -0.273 3.897 4.170 -0.001 0.000 0.238 24 I C 2.436 178.580 176.117 0.045 0.000 1.076 24 I CA 1.173 62.487 61.300 0.024 0.000 1.353 24 I CB -0.482 37.527 38.000 0.014 0.000 1.063 24 I HN 0.201 nan 8.210 nan 0.000 0.408 25 L N 0.398 121.651 121.223 0.049 0.000 2.211 25 L HA -0.273 4.067 4.340 -0.001 0.000 0.216 25 L C 2.487 179.402 176.870 0.076 0.000 1.092 25 L CA 1.125 56.002 54.840 0.061 0.000 0.767 25 L CB -0.548 41.546 42.059 0.058 0.000 0.894 25 L HN 0.182 nan 8.230 nan 0.000 0.437 26 V N -0.084 119.875 119.914 0.075 0.000 2.256 26 V HA -0.223 3.896 4.120 -0.001 0.000 0.240 26 V C 2.280 178.451 176.094 0.128 0.000 1.036 26 V CA 1.422 63.776 62.300 0.091 0.000 1.008 26 V CB -0.128 31.742 31.823 0.078 0.000 0.648 26 V HN 0.293 nan 8.190 nan 0.000 0.453 27 L N 0.521 121.817 121.223 0.123 0.000 2.021 27 L HA -0.246 4.094 4.340 -0.001 0.000 0.215 27 L C 2.733 179.745 176.870 0.236 0.000 1.074 27 L CA 1.944 56.892 54.840 0.180 0.000 0.760 27 L CB -1.283 40.782 42.059 0.011 0.000 0.889 27 L HN 0.392 nan 8.230 nan 0.000 0.433 28 A N 0.420 123.334 122.820 0.155 0.000 1.903 28 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 28 A C 2.344 180.059 177.584 0.219 0.000 1.191 28 A CA 2.072 54.221 52.037 0.186 0.000 0.638 28 A CB -0.858 18.214 19.000 0.120 0.000 0.823 28 A HN 0.418 nan 8.150 nan 0.000 0.451 29 L N -0.508 120.818 121.223 0.172 0.000 2.131 29 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 29 L C 2.221 179.194 176.870 0.171 0.000 1.092 29 L CA 2.121 57.053 54.840 0.153 0.000 0.759 29 L CB -0.796 41.329 42.059 0.111 0.000 0.903 29 L HN 0.576 nan 8.230 nan 0.000 0.435 30 L N -1.218 120.138 121.223 0.222 0.000 1.993 30 L HA -0.190 4.149 4.340 -0.001 0.000 0.206 30 L C 2.505 179.525 176.870 0.249 0.000 1.074 30 L CA 1.341 56.315 54.840 0.224 0.000 0.746 30 L CB -0.437 41.785 42.059 0.272 0.000 0.896 30 L HN 0.063 nan 8.230 nan 0.000 0.435 31 F N 0.808 120.824 119.950 0.111 0.000 2.293 31 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 31 F C 2.917 178.757 175.800 0.066 0.000 1.086 31 F CA 1.056 59.074 58.000 0.030 0.000 1.375 31 F CB -1.046 37.772 39.000 -0.303 0.000 1.045 31 F HN 0.328 nan 8.300 nan 0.000 0.516 32 S N -0.184 115.739 115.700 0.373 0.000 2.401 32 S HA -0.355 4.115 4.470 -0.001 0.000 0.236 32 S C 2.270 177.053 174.600 0.306 0.000 1.058 32 S CA 2.069 60.481 58.200 0.353 0.000 1.151 32 S CB -1.302 62.093 63.200 0.324 0.000 1.049 32 S HN 0.339 nan 8.310 nan 0.000 0.432 33 S N 1.580 117.385 115.700 0.175 0.000 2.378 33 S HA -0.167 4.303 4.470 -0.001 0.000 0.229 33 S C 1.689 176.248 174.600 -0.067 0.000 1.052 33 S CA 2.002 60.209 58.200 0.012 0.000 1.084 33 S CB -0.858 62.147 63.200 -0.325 0.000 0.950 33 S HN 0.737 nan 8.310 nan 0.000 0.440 34 Y N -0.401 119.894 120.300 -0.008 0.000 2.509 34 Y HA 0.182 4.731 4.550 -0.001 0.000 0.293 34 Y C 1.649 177.541 175.900 -0.013 0.000 1.133 34 Y CA 0.052 58.099 58.100 -0.088 0.000 1.283 34 Y CB -0.517 37.760 38.460 -0.304 0.000 1.001 34 Y HN 0.266 nan 8.280 nan 0.000 0.555 35 F N -2.408 117.605 119.950 0.105 0.000 2.797 35 F HA -0.014 4.513 4.527 -0.000 0.000 0.302 35 F C 0.997 176.657 175.800 -0.234 0.000 1.130 35 F CA 0.096 58.055 58.000 -0.067 0.000 1.387 35 F CB 0.066 38.969 39.000 -0.161 0.000 1.107 35 F HN 0.033 nan 8.300 nan 0.000 0.577 36 F N -0.662 119.417 119.950 0.215 0.000 2.717 36 F HA 0.159 4.686 4.527 -0.001 0.000 0.297 36 F C 1.094 176.941 175.800 0.078 0.000 1.113 36 F CA -0.052 58.017 58.000 0.114 0.000 1.319 36 F CB -0.277 38.760 39.000 0.062 0.000 1.097 36 F HN -0.158 nan 8.300 nan 0.000 0.595 37 N N 0.000 118.837 118.700 0.229 0.000 1.763 37 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 37 N CA 0.000 53.141 53.050 0.151 0.000 0.885 37 N CB 0.000 38.568 38.487 0.135 0.000 1.341 37 N HN 0.000 nan 8.380 nan 0.000 0.667