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 1oqd_1_R DATA FIRST_RESID 1 DATA SEQUENCE cSQNEYFDSL LHAcIPcQLR cSSNTPPLTc QRYcNASVT 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.099 174.090 0.014 0.000 1.270 1 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 1 c CB 0.000 42.519 42.510 0.014 0.000 2.134 2 S N -0.716 115.005 115.700 0.035 0.000 4.209 2 S HA 0.440 4.910 4.470 -0.000 0.000 0.225 2 S C -1.195 173.450 174.600 0.074 0.000 1.128 2 S CA 0.319 58.552 58.200 0.055 0.000 1.240 2 S CB -0.448 62.776 63.200 0.040 0.000 1.892 2 S HN 2.066 nan 8.310 nan 0.000 0.639 3 Q N 1.774 121.618 119.800 0.073 0.000 2.443 3 Q HA -0.250 4.090 4.340 -0.000 0.000 0.337 3 Q C -1.020 175.070 176.000 0.149 0.000 1.401 3 Q CA 1.182 57.040 55.803 0.092 0.000 0.943 3 Q CB -2.809 25.975 28.738 0.077 0.000 1.177 3 Q HN 0.725 nan 8.270 nan 0.000 0.394 4 N N -0.707 118.097 118.700 0.173 0.000 2.708 4 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 4 N C -0.406 175.218 175.510 0.190 0.000 1.097 4 N CA 1.910 55.125 53.050 0.276 0.000 0.710 4 N CB -0.491 38.328 38.487 0.554 0.000 1.032 4 N HN 0.859 nan 8.380 nan 0.000 0.551 5 E N -1.088 119.201 120.200 0.147 0.000 2.808 5 E HA 0.683 5.033 4.350 -0.000 0.000 0.213 5 E C -0.428 176.318 176.600 0.243 0.000 0.784 5 E CA -0.833 55.648 56.400 0.135 0.000 1.154 5 E CB 1.011 30.754 29.700 0.072 0.000 1.693 5 E HN 0.292 nan 8.360 nan 0.000 0.422 6 Y N -1.516 118.813 120.300 0.048 0.000 2.620 6 Y HA 0.443 4.993 4.550 -0.000 0.000 0.331 6 Y C -1.942 174.041 175.900 0.138 0.000 1.173 6 Y CA -1.330 56.815 58.100 0.076 0.000 1.076 6 Y CB 0.569 39.044 38.460 0.026 0.000 1.336 6 Y HN 0.377 nan 8.280 nan 0.000 0.459 7 F N 4.586 124.538 119.950 0.003 0.000 2.375 7 F HA 0.331 4.858 4.527 0.000 0.000 0.362 7 F C 0.051 175.831 175.800 -0.033 0.000 1.129 7 F CA -0.774 57.173 58.000 -0.088 0.000 1.154 7 F CB 0.346 39.343 39.000 -0.005 0.000 1.205 7 F HN 0.682 nan 8.300 nan 0.000 0.513 8 D N 3.893 123.877 120.400 -0.693 0.000 2.338 8 D HA 0.032 4.672 4.640 -0.000 0.000 0.255 8 D C 0.646 176.601 176.300 -0.574 0.000 1.237 8 D CA 0.295 54.035 54.000 -0.433 0.000 0.883 8 D CB 1.404 41.955 40.800 -0.414 0.000 1.087 8 D HN 0.580 nan 8.370 nan 0.000 0.485 9 S N 3.070 118.608 115.700 -0.269 0.000 2.481 9 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 9 S C 1.592 176.196 174.600 0.006 0.000 0.996 9 S CA -0.076 58.058 58.200 -0.110 0.000 0.942 9 S CB 0.140 63.358 63.200 0.030 0.000 0.768 9 S HN 0.519 nan 8.310 nan 0.000 0.520 10 L N 1.067 122.231 121.223 -0.099 0.000 2.131 10 L HA 0.230 4.570 4.340 -0.000 0.000 0.206 10 L C 1.459 178.158 176.870 -0.286 0.000 1.087 10 L CA 1.664 56.419 54.840 -0.142 0.000 0.767 10 L CB -0.230 41.777 42.059 -0.088 0.000 0.917 10 L HN 0.263 nan 8.230 nan 0.000 0.441 11 L N -2.046 119.015 121.223 -0.271 0.000 2.616 11 L HA 0.172 4.512 4.340 -0.000 0.000 0.229 11 L C 0.157 176.886 176.870 -0.235 0.000 1.110 11 L CA -0.082 54.593 54.840 -0.275 0.000 0.884 11 L CB -0.412 41.530 42.059 -0.195 0.000 1.115 11 L HN 0.320 nan 8.230 nan 0.000 0.481 12 H N -0.366 118.497 119.070 -0.345 0.000 2.692 12 H HA -0.120 4.436 4.556 0.000 0.000 0.316 12 H C 0.231 175.458 175.328 -0.168 0.000 1.176 12 H CA -0.082 55.771 56.048 -0.324 0.000 1.142 12 H CB -0.990 28.766 29.762 -0.009 0.000 1.475 12 H HN 0.576 nan 8.280 nan 0.000 0.423 13 A N -0.446 122.192 122.820 -0.303 0.000 2.567 13 A HA 0.642 4.962 4.320 -0.000 0.000 0.289 13 A C -0.699 176.858 177.584 -0.045 0.000 1.177 13 A CA -0.245 51.802 52.037 0.016 0.000 0.694 13 A CB 1.408 20.388 19.000 -0.033 0.000 1.292 13 A HN 0.279 nan 8.150 nan 0.000 0.425 14 c N 1.415 120.043 118.600 0.047 0.000 2.295 14 c HA 0.702 5.272 4.570 -0.000 0.000 0.331 14 c C -0.336 173.649 174.090 -0.176 0.000 1.280 14 c CA -0.483 55.827 56.329 -0.031 0.000 1.746 14 c CB -0.712 41.835 42.510 0.061 0.000 2.328 14 c HN 0.483 nan 8.230 nan 0.000 0.521 15 I N 4.325 124.658 120.570 -0.395 0.000 2.509 15 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 15 I C -2.402 173.639 176.117 -0.127 0.000 1.020 15 I CA -2.968 58.136 61.300 -0.327 0.000 1.088 15 I CB 1.546 39.248 38.000 -0.497 0.000 1.267 15 I HN 0.245 nan 8.210 nan 0.000 0.430 16 P HA 0.089 nan 4.420 nan 0.000 0.261 16 P C 0.890 178.182 177.300 -0.013 0.000 1.203 16 P CA 0.093 63.188 63.100 -0.009 0.000 0.767 16 P CB 0.354 32.043 31.700 -0.017 0.000 0.785 17 c N 2.768 121.318 118.600 -0.084 0.000 2.391 17 c HA -0.263 4.307 4.570 -0.000 0.000 0.276 17 c C 2.510 176.402 174.090 -0.331 0.000 1.191 17 c CA 1.224 57.441 56.329 -0.187 0.000 1.808 17 c CB -1.267 41.031 42.510 -0.353 0.000 2.095 17 c HN 0.686 nan 8.230 nan 0.000 0.478 18 Q N 0.074 119.556 119.800 -0.529 0.000 2.012 18 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 18 Q C 2.171 178.095 176.000 -0.127 0.000 1.009 18 Q CA 1.919 57.532 55.803 -0.318 0.000 0.866 18 Q CB -0.524 28.108 28.738 -0.176 0.000 0.945 18 Q HN 0.668 nan 8.270 nan 0.000 0.414 19 L N 0.160 121.347 121.223 -0.060 0.000 2.085 19 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 19 L C 2.652 179.505 176.870 -0.029 0.000 1.080 19 L CA 1.369 56.203 54.840 -0.010 0.000 0.776 19 L CB -0.625 41.460 42.059 0.044 0.000 0.891 19 L HN 0.269 nan 8.230 nan 0.000 0.437 20 R N -0.705 119.754 120.500 -0.068 0.000 2.062 20 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 20 R C 2.336 178.573 176.300 -0.105 0.000 1.128 20 R CA 1.449 57.472 56.100 -0.128 0.000 0.960 20 R CB -1.345 28.779 30.300 -0.292 0.000 0.855 20 R HN 0.418 nan 8.270 nan 0.000 0.432 21 c N 0.764 119.298 118.600 -0.110 0.000 2.375 21 c HA -0.132 4.438 4.570 -0.000 0.000 0.274 21 c C 2.179 176.247 174.090 -0.037 0.000 1.190 21 c CA 0.926 57.215 56.329 -0.066 0.000 1.775 21 c CB -1.120 41.360 42.510 -0.049 0.000 2.067 21 c HN 0.467 nan 8.230 nan 0.000 0.463 22 S N 1.052 116.731 115.700 -0.033 0.000 3.369 22 S HA -0.084 4.386 4.470 -0.000 0.000 0.197 22 S C 0.997 175.589 174.600 -0.014 0.000 0.763 22 S CA 0.939 59.129 58.200 -0.016 0.000 1.378 22 S CB -1.007 62.183 63.200 -0.016 0.000 1.358 22 S HN 1.316 nan 8.310 nan 0.000 0.507 23 S N -0.582 115.110 115.700 -0.013 0.000 3.586 23 S HA -0.161 4.309 4.470 -0.000 0.000 0.309 23 S C -0.334 174.254 174.600 -0.019 0.000 1.195 23 S CA 0.835 59.028 58.200 -0.012 0.000 0.895 23 S CB -2.320 60.876 63.200 -0.007 0.000 0.983 23 S HN 0.708 nan 8.310 nan 0.000 0.563 24 N N 0.060 118.743 118.700 -0.029 0.000 2.509 24 N HA 0.517 5.257 4.740 -0.000 0.000 0.280 24 N C -0.958 174.523 175.510 -0.048 0.000 1.306 24 N CA -0.447 52.581 53.050 -0.037 0.000 0.782 24 N CB 1.135 39.597 38.487 -0.041 0.000 1.493 24 N HN 0.202 nan 8.380 nan 0.000 0.498 25 T N 2.820 117.342 114.554 -0.053 0.000 2.752 25 T HA 0.270 4.620 4.350 -0.000 0.000 0.295 25 T C -2.156 172.488 174.700 -0.094 0.000 0.923 25 T CA -0.485 61.579 62.100 -0.060 0.000 1.112 25 T CB 0.265 69.104 68.868 -0.050 0.000 0.884 25 T HN 0.237 nan 8.240 nan 0.000 0.525 26 P HA 0.302 nan 4.420 nan 0.000 0.270 26 P C -2.297 174.921 177.300 -0.136 0.000 1.223 26 P CA -0.934 62.092 63.100 -0.123 0.000 0.785 26 P CB 0.155 31.809 31.700 -0.077 0.000 0.923 27 P HA 0.407 nan 4.420 nan 0.000 0.349 27 P C -0.856 176.389 177.300 -0.092 0.000 1.211 27 P CA -0.614 62.387 63.100 -0.165 0.000 0.787 27 P CB 0.543 32.053 31.700 -0.317 0.000 1.483 28 L N -1.012 120.180 121.223 -0.052 0.000 2.490 28 L HA 0.287 4.627 4.340 -0.000 0.000 0.245 28 L C 1.290 178.168 176.870 0.014 0.000 1.185 28 L CA 0.537 55.375 54.840 -0.003 0.000 0.813 28 L CB -0.997 41.077 42.059 0.026 0.000 1.233 28 L HN 0.514 nan 8.230 nan 0.000 0.489 29 T N -1.304 113.274 114.554 0.041 0.000 3.390 29 T HA -0.266 4.084 4.350 -0.000 0.000 0.385 29 T C 0.733 175.474 174.700 0.068 0.000 0.768 29 T CA 1.201 63.340 62.100 0.065 0.000 1.948 29 T CB -0.838 68.083 68.868 0.088 0.000 1.746 29 T HN 0.718 nan 8.240 nan 0.000 0.630 30 c N -0.747 117.872 118.600 0.032 0.000 4.498 30 c HA 0.214 4.784 4.570 -0.000 0.000 0.505 30 c C 2.229 176.330 174.090 0.018 0.000 1.553 30 c CA 0.154 56.485 56.329 0.002 0.000 2.306 30 c CB 0.112 42.557 42.510 -0.108 0.000 3.422 30 c HN 0.724 nan 8.230 nan 0.000 0.612 31 Q N 1.073 120.885 119.800 0.020 0.000 2.049 31 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 31 Q C 2.132 178.177 176.000 0.074 0.000 0.971 31 Q CA 1.154 56.976 55.803 0.031 0.000 0.833 31 Q CB -0.058 28.687 28.738 0.012 0.000 0.896 31 Q HN 0.585 nan 8.270 nan 0.000 0.434 32 R N 0.135 120.681 120.500 0.078 0.000 2.143 32 R HA -0.270 4.070 4.340 -0.000 0.000 0.239 32 R C 2.177 178.552 176.300 0.124 0.000 1.126 32 R CA 2.187 58.334 56.100 0.079 0.000 0.927 32 R CB -0.867 29.476 30.300 0.071 0.000 0.860 32 R HN 0.354 nan 8.270 nan 0.000 0.433 33 Y N 1.047 121.354 120.300 0.011 0.000 2.069 33 Y HA -0.415 4.135 4.550 -0.000 0.000 0.278 33 Y C 2.662 178.567 175.900 0.009 0.000 1.175 33 Y CA 1.692 59.800 58.100 0.014 0.000 1.134 33 Y CB -0.279 38.195 38.460 0.023 0.000 0.965 33 Y HN 0.206 nan 8.280 nan 0.000 0.498 34 c N 0.166 118.943 118.600 0.295 0.000 2.403 34 c HA -0.224 4.346 4.570 -0.000 0.000 0.279 34 c C 2.310 176.470 174.090 0.116 0.000 1.269 34 c CA 1.503 57.936 56.329 0.173 0.000 1.774 34 c CB -1.891 40.660 42.510 0.067 0.000 1.993 34 c HN 0.645 nan 8.230 nan 0.000 0.496 35 N N 0.732 119.484 118.700 0.087 0.000 2.063 35 N HA -0.024 4.716 4.740 -0.000 0.000 0.192 35 N C 1.978 177.504 175.510 0.028 0.000 1.071 35 N CA 1.369 54.446 53.050 0.046 0.000 0.858 35 N CB -0.352 38.155 38.487 0.034 0.000 1.050 35 N HN 0.320 nan 8.380 nan 0.000 0.434 36 A N 0.352 123.178 122.820 0.011 0.000 1.954 36 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 36 A C 2.225 179.786 177.584 -0.038 0.000 1.199 36 A CA 2.827 54.846 52.037 -0.030 0.000 0.657 36 A CB -1.394 17.562 19.000 -0.074 0.000 0.823 36 A HN 0.573 nan 8.150 nan 0.000 0.463 37 S N -0.749 114.935 115.700 -0.028 0.000 2.348 37 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 37 S C 1.756 176.369 174.600 0.021 0.000 1.033 37 S CA 1.347 59.544 58.200 -0.003 0.000 1.010 37 S CB -1.182 62.075 63.200 0.094 0.000 0.891 37 S HN 0.320 nan 8.310 nan 0.000 0.442 38 V N 2.448 122.385 119.914 0.039 0.000 2.380 38 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 38 V C 1.795 177.897 176.094 0.014 0.000 1.063 38 V CA 1.844 64.161 62.300 0.029 0.000 1.055 38 V CB -1.511 30.331 31.823 0.031 0.000 0.657 38 V HN 0.610 nan 8.190 nan 0.000 0.455 39 T N 0.000 114.558 114.554 0.007 0.000 3.816 39 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 39 T CA 0.000 62.100 62.100 0.000 0.000 1.349 39 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 39 T HN 0.000 nan 8.240 nan 0.000 0.658