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_P 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 0.000 174.090 174.090 0.000 0.000 1.270 1 c CA 0.000 56.313 56.329 -0.026 0.000 1.963 1 c CB 0.000 42.510 42.510 0.000 0.000 2.134 2 S N -0.712 114.998 115.700 0.017 0.000 4.209 2 S HA 0.435 4.905 4.470 -0.000 0.000 0.225 2 S C -1.188 173.435 174.600 0.040 0.000 1.128 2 S CA 0.323 58.543 58.200 0.033 0.000 1.240 2 S CB -0.456 62.760 63.200 0.026 0.000 1.892 2 S HN 2.065 nan 8.310 nan 0.000 0.639 3 Q N 1.787 121.614 119.800 0.045 0.000 2.443 3 Q HA -0.251 4.089 4.340 -0.000 0.000 0.337 3 Q C -1.028 175.013 176.000 0.069 0.000 1.401 3 Q CA 1.184 57.021 55.803 0.057 0.000 0.943 3 Q CB -2.812 25.953 28.738 0.044 0.000 1.177 3 Q HN 0.724 nan 8.270 nan 0.000 0.394 4 N N -0.705 118.049 118.700 0.089 0.000 2.708 4 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 4 N C -0.411 175.075 175.510 -0.040 0.000 1.097 4 N CA 1.908 55.010 53.050 0.087 0.000 0.710 4 N CB -0.503 38.143 38.487 0.265 0.000 1.032 4 N HN 0.860 nan 8.380 nan 0.000 0.551 5 E N -1.087 119.128 120.200 0.026 0.000 2.808 5 E HA 0.686 5.036 4.350 -0.000 0.000 0.213 5 E C -0.444 176.272 176.600 0.193 0.000 0.784 5 E CA -0.843 55.587 56.400 0.050 0.000 1.154 5 E CB 1.026 30.731 29.700 0.008 0.000 1.693 5 E HN 0.290 nan 8.360 nan 0.000 0.422 6 Y N -1.489 118.820 120.300 0.015 0.000 2.620 6 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 6 Y C -1.942 174.031 175.900 0.123 0.000 1.173 6 Y CA -1.332 56.801 58.100 0.055 0.000 1.076 6 Y CB 0.567 39.034 38.460 0.012 0.000 1.336 6 Y HN 0.378 nan 8.280 nan 0.000 0.459 7 F N 4.605 124.554 119.950 -0.001 0.000 2.375 7 F HA 0.332 4.859 4.527 0.000 0.000 0.362 7 F C 0.046 175.823 175.800 -0.037 0.000 1.129 7 F CA -0.765 57.179 58.000 -0.093 0.000 1.154 7 F CB 0.348 39.341 39.000 -0.011 0.000 1.205 7 F HN 0.682 nan 8.300 nan 0.000 0.513 8 D N 3.912 123.888 120.400 -0.706 0.000 2.338 8 D HA 0.036 4.675 4.640 -0.000 0.000 0.255 8 D C 0.655 176.605 176.300 -0.583 0.000 1.237 8 D CA 0.287 54.023 54.000 -0.440 0.000 0.883 8 D CB 1.413 41.963 40.800 -0.416 0.000 1.087 8 D HN 0.583 nan 8.370 nan 0.000 0.485 9 S N 3.063 118.599 115.700 -0.275 0.000 2.481 9 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 9 S C 1.600 176.204 174.600 0.006 0.000 0.996 9 S CA -0.050 58.084 58.200 -0.109 0.000 0.942 9 S CB 0.134 63.353 63.200 0.031 0.000 0.768 9 S HN 0.520 nan 8.310 nan 0.000 0.520 10 L N 1.060 122.224 121.223 -0.099 0.000 2.131 10 L HA 0.226 4.566 4.340 -0.000 0.000 0.206 10 L C 1.472 178.171 176.870 -0.286 0.000 1.087 10 L CA 1.657 56.412 54.840 -0.141 0.000 0.767 10 L CB -0.230 41.777 42.059 -0.087 0.000 0.917 10 L HN 0.264 nan 8.230 nan 0.000 0.441 11 L N -2.098 118.962 121.223 -0.272 0.000 2.616 11 L HA 0.171 4.511 4.340 -0.000 0.000 0.229 11 L C 0.163 176.891 176.870 -0.238 0.000 1.110 11 L CA -0.073 54.602 54.840 -0.275 0.000 0.884 11 L CB -0.385 41.556 42.059 -0.196 0.000 1.115 11 L HN 0.317 nan 8.230 nan 0.000 0.481 12 H N -0.394 118.469 119.070 -0.345 0.000 2.756 12 H HA -0.114 4.442 4.556 -0.000 0.000 0.315 12 H C 0.207 175.437 175.328 -0.164 0.000 1.210 12 H CA -0.082 55.774 56.048 -0.320 0.000 1.150 12 H CB -1.000 28.759 29.762 -0.006 0.000 1.463 12 H HN 0.572 nan 8.280 nan 0.000 0.427 13 A N -0.445 122.192 122.820 -0.305 0.000 2.567 13 A HA 0.642 4.962 4.320 -0.000 0.000 0.289 13 A C -0.700 176.849 177.584 -0.058 0.000 1.177 13 A CA -0.241 51.803 52.037 0.011 0.000 0.694 13 A CB 1.412 20.388 19.000 -0.040 0.000 1.292 13 A HN 0.277 nan 8.150 nan 0.000 0.425 14 c N 1.408 120.026 118.600 0.031 0.000 2.295 14 c HA 0.703 5.273 4.570 -0.000 0.000 0.331 14 c C -0.328 173.645 174.090 -0.195 0.000 1.280 14 c CA -0.479 55.819 56.329 -0.050 0.000 1.746 14 c CB -0.684 41.851 42.510 0.041 0.000 2.328 14 c HN 0.485 nan 8.230 nan 0.000 0.521 15 I N 4.292 124.613 120.570 -0.416 0.000 2.569 15 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 15 I C -2.402 173.623 176.117 -0.153 0.000 1.028 15 I CA -2.963 58.129 61.300 -0.346 0.000 1.082 15 I CB 1.540 39.235 38.000 -0.508 0.000 1.264 15 I HN 0.242 nan 8.210 nan 0.000 0.429 16 P HA 0.091 nan 4.420 nan 0.000 0.261 16 P C 0.877 178.167 177.300 -0.016 0.000 1.203 16 P CA 0.097 63.164 63.100 -0.055 0.000 0.767 16 P CB 0.376 32.039 31.700 -0.060 0.000 0.785 17 c N 2.770 121.312 118.600 -0.098 0.000 2.392 17 c HA -0.258 4.312 4.570 -0.000 0.000 0.276 17 c C 2.511 176.485 174.090 -0.193 0.000 1.212 17 c CA 1.210 57.457 56.329 -0.137 0.000 1.791 17 c CB -1.257 41.056 42.510 -0.328 0.000 2.063 17 c HN 0.688 nan 8.230 nan 0.000 0.481 18 Q N 0.081 119.690 119.800 -0.318 0.000 2.028 18 Q HA -0.286 4.054 4.340 -0.000 0.000 0.213 18 Q C 2.164 178.153 176.000 -0.018 0.000 1.017 18 Q CA 1.937 57.675 55.803 -0.108 0.000 0.875 18 Q CB -0.534 28.179 28.738 -0.040 0.000 0.962 18 Q HN 0.666 nan 8.270 nan 0.000 0.413 19 L N 0.157 121.382 121.223 0.004 0.000 2.085 19 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 19 L C 2.655 179.532 176.870 0.012 0.000 1.080 19 L CA 1.379 56.237 54.840 0.030 0.000 0.776 19 L CB -0.629 41.470 42.059 0.067 0.000 0.891 19 L HN 0.270 nan 8.230 nan 0.000 0.437 20 R N -0.675 119.813 120.500 -0.020 0.000 2.062 20 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 20 R C 2.325 178.591 176.300 -0.056 0.000 1.128 20 R CA 1.465 57.513 56.100 -0.087 0.000 0.960 20 R CB -1.379 28.769 30.300 -0.253 0.000 0.855 20 R HN 0.420 nan 8.270 nan 0.000 0.432 21 c N 1.663 120.242 118.600 -0.036 0.000 2.385 21 c HA -0.126 4.444 4.570 -0.000 0.000 0.275 21 c C 1.401 175.498 174.090 0.012 0.000 1.199 21 c CA 1.045 57.379 56.329 0.008 0.000 1.782 21 c CB -1.215 41.338 42.510 0.071 0.000 2.068 21 c HN 0.474 nan 8.230 nan 0.000 0.471 22 S N 0.543 116.250 115.700 0.012 0.000 2.466 22 S HA 0.301 4.771 4.470 -0.000 0.000 0.286 22 S C 0.710 175.311 174.600 0.001 0.000 1.221 22 S CA 0.561 58.768 58.200 0.012 0.000 1.091 22 S CB 0.866 64.076 63.200 0.017 0.000 0.956 22 S HN 0.659 nan 8.310 nan 0.000 0.501 23 S N 1.670 117.371 115.700 0.002 0.000 2.754 23 S HA -0.287 4.183 4.470 -0.000 0.000 0.270 23 S C 0.353 174.947 174.600 -0.010 0.000 1.319 23 S CA 1.710 59.908 58.200 -0.003 0.000 1.426 23 S CB -1.642 61.557 63.200 -0.001 0.000 1.804 23 S HN 1.035 nan 8.310 nan 0.000 0.712 24 N N 0.737 119.427 118.700 -0.017 0.000 2.400 24 N HA 0.230 4.970 4.740 -0.000 0.000 0.288 24 N C -0.779 174.708 175.510 -0.038 0.000 1.024 24 N CA 0.190 53.224 53.050 -0.028 0.000 0.894 24 N CB 1.320 39.786 38.487 -0.035 0.000 1.173 24 N HN 0.197 nan 8.380 nan 0.000 0.487 25 T N 4.826 119.359 114.554 -0.035 0.000 2.571 25 T HA 0.035 4.384 4.350 -0.000 0.000 0.239 25 T C -2.239 172.424 174.700 -0.060 0.000 1.092 25 T CA -0.316 61.762 62.100 -0.037 0.000 1.546 25 T CB -0.585 68.265 68.868 -0.030 0.000 1.090 25 T HN 0.501 nan 8.240 nan 0.000 0.510 26 P HA 0.172 nan 4.420 nan 0.000 0.266 26 P C -1.905 175.333 177.300 -0.102 0.000 1.195 26 P CA -1.058 61.981 63.100 -0.101 0.000 0.768 26 P CB -0.011 31.647 31.700 -0.070 0.000 0.838 27 P HA 0.116 nan 4.420 nan 0.000 0.312 27 P C 0.188 177.445 177.300 -0.072 0.000 1.307 27 P CA -0.410 62.620 63.100 -0.115 0.000 0.738 27 P CB 0.116 31.710 31.700 -0.176 0.000 1.422 28 L N -2.613 118.586 121.223 -0.039 0.000 2.718 28 L HA 0.175 4.515 4.340 -0.000 0.000 0.152 28 L C 1.114 177.984 176.870 -0.001 0.000 1.375 28 L CA 0.232 55.066 54.840 -0.009 0.000 2.008 28 L CB -2.579 39.485 42.059 0.008 0.000 2.549 28 L HN 0.455 nan 8.230 nan 0.000 0.557 29 T N -1.276 113.294 114.554 0.026 0.000 3.274 29 T HA -0.235 4.115 4.350 -0.000 0.000 0.381 29 T C 0.804 175.533 174.700 0.048 0.000 0.769 29 T CA 1.234 63.363 62.100 0.048 0.000 2.120 29 T CB -0.926 67.984 68.868 0.071 0.000 1.710 29 T HN 0.662 nan 8.240 nan 0.000 0.595 30 c N -1.333 117.286 118.600 0.032 0.000 4.822 30 c HA 0.158 4.728 4.570 -0.000 0.000 0.440 30 c C 2.117 176.253 174.090 0.076 0.000 1.635 30 c CA 0.010 56.359 56.329 0.033 0.000 2.123 30 c CB 0.005 42.477 42.510 -0.064 0.000 3.091 30 c HN 0.683 nan 8.230 nan 0.000 0.603 31 Q N 1.315 121.146 119.800 0.051 0.000 2.046 31 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 31 Q C 2.131 178.178 176.000 0.079 0.000 0.975 31 Q CA 1.231 57.066 55.803 0.052 0.000 0.836 31 Q CB -0.242 28.512 28.738 0.026 0.000 0.896 31 Q HN 0.567 nan 8.270 nan 0.000 0.428 32 R N -0.267 120.280 120.500 0.078 0.000 2.294 32 R HA -0.247 4.093 4.340 -0.000 0.000 0.250 32 R C 1.354 177.716 176.300 0.104 0.000 1.181 32 R CA 1.384 57.528 56.100 0.074 0.000 1.016 32 R CB -0.044 30.302 30.300 0.077 0.000 0.869 32 R HN 0.380 nan 8.270 nan 0.000 0.476 33 Y N -1.262 119.043 120.300 0.009 0.000 2.331 33 Y HA -0.038 4.512 4.550 -0.000 0.000 0.282 33 Y C 2.464 178.367 175.900 0.006 0.000 1.140 33 Y CA 0.863 58.970 58.100 0.012 0.000 1.198 33 Y CB -0.371 38.101 38.460 0.021 0.000 1.159 33 Y HN 0.019 nan 8.280 nan 0.000 0.512 34 c N 1.728 120.506 118.600 0.298 0.000 2.369 34 c HA -0.293 4.277 4.570 -0.000 0.000 0.273 34 c C 2.385 176.519 174.090 0.074 0.000 1.172 34 c CA 1.686 58.115 56.329 0.166 0.000 1.791 34 c CB -1.385 41.178 42.510 0.089 0.000 2.086 34 c HN 0.655 nan 8.230 nan 0.000 0.459 35 N N 1.422 120.153 118.700 0.051 0.000 2.084 35 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 35 N C 1.897 177.400 175.510 -0.012 0.000 1.030 35 N CA 1.752 54.812 53.050 0.016 0.000 0.849 35 N CB -0.847 37.648 38.487 0.015 0.000 1.012 35 N HN 0.563 nan 8.380 nan 0.000 0.423 36 A N 0.811 123.606 122.820 -0.041 0.000 2.093 36 A HA -0.159 4.161 4.320 -0.000 0.000 0.222 36 A C 2.259 179.777 177.584 -0.109 0.000 1.162 36 A CA 1.582 53.554 52.037 -0.107 0.000 0.655 36 A CB -0.840 18.025 19.000 -0.224 0.000 0.805 36 A HN 0.281 nan 8.150 nan 0.000 0.461 37 S N -0.783 114.875 115.700 -0.069 0.000 2.461 37 S HA -0.148 4.322 4.470 -0.000 0.000 0.249 37 S C 1.508 176.087 174.600 -0.035 0.000 1.012 37 S CA 1.290 59.466 58.200 -0.040 0.000 0.982 37 S CB -0.611 62.594 63.200 0.009 0.000 0.764 37 S HN 0.458 nan 8.310 nan 0.000 0.506 38 V N 0.182 120.075 119.914 -0.035 0.000 2.503 38 V HA 0.102 4.222 4.120 -0.000 0.000 0.163 38 V C 1.228 177.300 176.094 -0.036 0.000 1.062 38 V CA 0.319 62.603 62.300 -0.027 0.000 1.362 38 V CB -1.349 30.462 31.823 -0.020 0.000 0.864 38 V HN 0.458 nan 8.190 nan 0.000 0.451 39 T N 0.000 114.534 114.554 -0.034 0.000 3.816 39 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 39 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 39 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 39 T HN 0.000 nan 8.240 nan 0.000 0.658