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 2j01_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 12 E C 0.000 176.600 176.600 0.001 0.000 1.382 12 E CA 0.000 56.400 56.400 0.001 0.000 0.976 12 E CB 0.000 29.700 29.700 0.000 0.000 0.812 13 A N 1.760 124.580 122.820 0.001 0.000 2.121 13 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 13 A C 2.069 179.653 177.584 0.001 0.000 1.154 13 A CA 1.334 53.371 52.037 0.001 0.000 0.679 13 A CB -0.667 18.334 19.000 0.001 0.000 0.795 13 A HN 0.269 8.419 8.150 -0.000 0.000 0.458 14 R N 1.353 121.854 120.500 0.001 0.000 2.177 14 R HA -0.180 4.160 4.340 -0.000 0.000 0.221 14 R C 0.802 177.103 176.300 0.001 0.000 1.110 14 R CA 1.958 58.059 56.100 0.001 0.000 0.875 14 R CB -0.518 29.783 30.300 0.001 0.000 0.810 14 R HN 0.503 8.773 8.270 -0.000 0.000 0.437 15 K N 1.679 122.080 120.400 0.001 0.000 2.320 15 K HA -0.032 4.288 4.320 -0.000 0.000 0.273 15 K C 0.144 176.744 176.600 0.001 0.000 1.146 15 K CA 0.591 56.879 56.287 0.001 0.000 1.144 15 K CB 0.588 33.089 32.500 0.001 0.000 0.878 15 K HN 0.428 8.678 8.250 -0.000 0.000 0.458 16 L N 1.751 122.975 121.223 0.001 0.000 1.227 16 L HA -0.174 4.166 4.340 -0.000 0.000 0.059 16 L C 1.582 178.452 176.870 0.001 0.000 1.492 16 L CA 1.479 56.320 54.840 0.000 0.000 1.140 16 L CB -1.186 40.873 42.059 0.000 0.000 2.319 16 L HN 0.592 8.822 8.230 -0.000 0.000 0.445 17 S N 0.625 116.326 115.700 0.001 0.000 2.365 17 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 17 S C -0.760 173.841 174.600 0.002 0.000 1.039 17 S CA 2.317 60.519 58.200 0.002 0.000 1.033 17 S CB -0.792 62.409 63.200 0.003 0.000 0.887 17 S HN 0.481 8.791 8.310 -0.000 0.000 0.447 18 P HA -0.020 4.400 4.420 -0.000 0.000 0.212 18 P C 1.695 178.996 177.300 0.001 0.000 1.180 18 P CA 0.930 64.031 63.100 0.002 0.000 0.906 18 P CB -0.248 31.453 31.700 0.003 0.000 0.782 19 V N 0.208 120.122 119.914 -0.000 0.000 2.357 19 V HA -0.329 3.791 4.120 -0.000 0.000 0.257 19 V C 2.209 178.302 176.094 -0.003 0.000 1.082 19 V CA 1.994 64.293 62.300 -0.002 0.000 1.078 19 V CB -1.193 30.629 31.823 -0.002 0.000 0.663 19 V HN 0.231 8.421 8.190 -0.000 0.000 0.455 20 E N -0.214 119.985 120.200 -0.001 0.000 2.004 20 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 20 E C 2.212 178.811 176.600 -0.002 0.000 0.987 20 E CA 1.222 57.621 56.400 -0.002 0.000 0.822 20 E CB -0.325 29.375 29.700 0.000 0.000 0.779 20 E HN 0.448 8.808 8.360 -0.000 0.000 0.458 21 L N 1.290 122.513 121.223 0.000 0.000 2.064 21 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 21 L C 2.556 179.425 176.870 -0.002 0.000 1.077 21 L CA 1.538 56.378 54.840 0.002 0.000 0.766 21 L CB -0.504 41.559 42.059 0.006 0.000 0.890 21 L HN 0.158 8.388 8.230 -0.000 0.000 0.435 22 E N 0.496 120.695 120.200 -0.003 0.000 2.033 22 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 22 E C 2.137 178.730 176.600 -0.012 0.000 1.011 22 E CA 1.861 58.257 56.400 -0.006 0.000 0.815 22 E CB -0.089 29.608 29.700 -0.005 0.000 0.755 22 E HN 0.286 8.646 8.360 -0.000 0.000 0.451 23 K N -0.113 120.280 120.400 -0.012 0.000 2.074 23 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 23 K C 2.011 178.598 176.600 -0.022 0.000 1.048 23 K CA 1.438 57.716 56.287 -0.016 0.000 0.926 23 K CB -0.549 31.944 32.500 -0.013 0.000 0.713 23 K HN 0.176 8.426 8.250 -0.000 0.000 0.444 24 L N 0.493 121.706 121.223 -0.017 0.000 1.963 24 L HA -0.204 4.136 4.340 -0.000 0.000 0.220 24 L C 2.291 179.139 176.870 -0.035 0.000 1.076 24 L CA 2.082 56.910 54.840 -0.019 0.000 0.772 24 L CB -1.112 40.943 42.059 -0.008 0.000 0.892 24 L HN 0.251 8.481 8.230 -0.000 0.000 0.435 25 V N -0.453 119.442 119.914 -0.031 0.000 2.295 25 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 25 V C 2.160 178.216 176.094 -0.062 0.000 1.049 25 V CA 1.411 63.684 62.300 -0.047 0.000 1.024 25 V CB -0.449 31.358 31.823 -0.027 0.000 0.648 25 V HN 0.521 8.711 8.190 -0.000 0.000 0.447 26 R N 0.409 120.882 120.500 -0.045 0.000 2.845 26 R HA 0.104 4.444 4.340 -0.000 0.000 0.220 26 R C 1.349 177.617 176.300 -0.053 0.000 1.528 26 R CA 0.942 57.015 56.100 -0.046 0.000 1.374 26 R CB -0.730 29.552 30.300 -0.031 0.000 1.104 26 R HN 0.824 9.094 8.270 -0.000 0.000 0.510 27 E N -1.755 118.402 120.200 -0.072 0.000 3.001 27 E HA -0.005 4.345 4.350 -0.000 0.000 0.211 27 E C 0.977 177.498 176.600 -0.131 0.000 1.026 27 E CA -0.114 56.239 56.400 -0.078 0.000 1.614 27 E CB 0.146 29.812 29.700 -0.056 0.000 1.672 27 E HN -0.074 8.286 8.360 -0.000 0.000 0.869 28 K N 1.857 122.160 120.400 -0.162 0.000 2.280 28 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 28 K C 1.730 178.114 176.600 -0.361 0.000 1.047 28 K CA 1.013 57.117 56.287 -0.304 0.000 0.942 28 K CB 0.072 32.417 32.500 -0.258 0.000 0.739 28 K HN 0.027 8.277 8.250 -0.000 0.000 0.457 29 K N 0.375 120.650 120.400 -0.209 0.000 1.971 29 K HA -0.167 4.153 4.320 -0.000 0.000 0.221 29 K C 1.762 178.265 176.600 -0.162 0.000 1.050 29 K CA 1.872 58.061 56.287 -0.164 0.000 0.967 29 K CB -0.261 32.181 32.500 -0.096 0.000 0.733 29 K HN 0.181 8.431 8.250 -0.000 0.000 0.445 30 R N 1.374 121.802 120.500 -0.119 0.000 2.285 30 R HA -0.102 4.238 4.340 -0.000 0.000 0.213 30 R C 1.661 177.896 176.300 -0.109 0.000 1.068 30 R CA 1.158 57.205 56.100 -0.089 0.000 1.004 30 R CB -0.435 29.830 30.300 -0.059 0.000 0.873 30 R HN 0.280 8.550 8.270 -0.000 0.000 0.467 31 E N 1.074 121.161 120.200 -0.188 0.000 2.209 31 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 31 E C 0.949 177.446 176.600 -0.172 0.000 0.993 31 E CA 0.672 56.946 56.400 -0.210 0.000 0.819 31 E CB -0.015 29.439 29.700 -0.410 0.000 0.745 31 E HN 0.338 8.698 8.360 -0.000 0.000 0.477 32 L N -1.894 119.202 121.223 -0.210 0.000 2.674 32 L HA 0.299 4.639 4.340 -0.000 0.000 0.182 32 L C 0.824 177.680 176.870 -0.024 0.000 1.867 32 L CA 0.247 55.053 54.840 -0.057 0.000 2.994 32 L CB -0.059 41.966 42.059 -0.057 0.000 2.945 32 L HN 0.237 8.467 8.230 -0.000 0.000 0.729 33 M N -1.190 118.403 119.600 -0.011 0.000 7.319 33 M HA -0.203 4.277 4.480 -0.000 0.000 0.134 33 M C -0.138 176.169 176.300 0.012 0.000 0.480 33 M CA 2.102 57.399 55.300 -0.006 0.000 1.311 33 M CB -2.036 30.554 32.600 -0.017 0.000 0.421 33 M HN 0.733 9.023 8.290 -0.000 0.000 0.252 34 E N 4.958 125.167 120.200 0.015 0.000 2.166 34 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 34 E C 0.234 176.860 176.600 0.043 0.000 1.095 34 E CA -0.133 56.281 56.400 0.023 0.000 0.888 34 E CB -0.301 29.411 29.700 0.019 0.000 1.041 34 E HN 0.884 9.244 8.360 -0.000 0.000 0.414 35 L N 2.042 123.292 121.223 0.045 0.000 4.631 35 L HA -0.009 4.331 4.340 -0.000 0.000 0.307 35 L C 0.350 177.262 176.870 0.069 0.000 1.515 35 L CA 0.576 55.452 54.840 0.061 0.000 1.093 35 L CB -0.606 41.477 42.059 0.041 0.000 1.475 35 L HN 0.379 8.609 8.230 -0.000 0.000 0.395 36 R N 3.763 124.326 120.500 0.105 0.000 2.687 36 R HA 0.298 4.638 4.340 -0.000 0.000 0.264 36 R C -1.690 174.736 176.300 0.210 0.000 1.715 36 R CA -0.512 55.653 56.100 0.107 0.000 1.633 36 R CB 0.705 31.049 30.300 0.073 0.000 1.353 36 R HN 0.599 8.869 8.270 -0.000 0.000 0.653 37 F N 1.779 121.729 119.950 -0.000 0.000 3.539 37 F HA 0.132 4.659 4.527 -0.000 0.000 0.349 37 F C -0.501 175.299 175.800 0.000 0.000 1.030 37 F CA -0.280 57.720 58.000 0.000 0.000 1.498 37 F CB 0.718 39.718 39.000 -0.000 0.000 1.862 37 F HN 0.245 8.545 8.300 -0.000 0.000 0.837 38 Q N 3.625 123.169 119.800 -0.427 0.000 2.466 38 Q HA 0.281 4.621 4.340 -0.000 0.000 0.210 38 Q C 1.243 176.930 176.000 -0.521 0.000 0.961 38 Q CA 0.667 56.238 55.803 -0.387 0.000 0.953 38 Q CB 0.507 29.127 28.738 -0.197 0.000 1.011 38 Q HN 0.609 8.879 8.270 -0.000 0.000 0.516 39 A N 0.463 122.683 122.820 -1.000 0.000 2.577 39 A HA 0.144 4.464 4.320 -0.000 0.000 0.280 39 A C 1.639 178.940 177.584 -0.471 0.000 1.331 39 A CA 0.265 51.922 52.037 -0.634 0.000 0.935 39 A CB -0.196 18.527 19.000 -0.461 0.000 1.082 39 A HN 0.361 8.511 8.150 -0.000 0.000 0.525 40 S N 1.131 116.586 115.700 -0.408 0.000 2.264 40 S HA -0.362 4.108 4.470 -0.000 0.000 0.361 40 S C 1.684 176.391 174.600 0.178 0.000 1.089 40 S CA 1.876 60.142 58.200 0.111 0.000 1.906 40 S CB -1.018 62.212 63.200 0.050 0.000 1.538 40 S HN 0.382 8.692 8.310 -0.000 0.000 0.491 41 I N 2.872 123.482 120.570 0.067 0.000 2.043 41 I HA -0.083 4.087 4.170 -0.000 0.000 0.223 41 I C 2.888 179.065 176.117 0.100 0.000 1.026 41 I CA 1.732 63.076 61.300 0.072 0.000 1.326 41 I CB -2.633 35.390 38.000 0.038 0.000 1.060 41 I HN 0.705 8.915 8.210 -0.000 0.000 0.386 42 G N 1.630 110.465 108.800 0.059 0.000 3.809 42 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.276 42 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.276 42 G C 0.867 175.843 174.900 0.125 0.000 0.867 42 G CA 1.026 46.168 45.100 0.069 0.000 0.724 42 G HN 0.596 8.886 8.290 -0.000 0.000 1.380 43 Q N 0.236 120.153 119.800 0.196 0.000 2.594 43 Q HA 0.094 4.434 4.340 -0.000 0.000 0.215 43 Q C 1.455 177.562 176.000 0.178 0.000 0.962 43 Q CA 0.498 56.433 55.803 0.220 0.000 1.003 43 Q CB -0.037 28.894 28.738 0.322 0.000 1.000 43 Q HN 0.420 8.690 8.270 -0.000 0.000 0.571 44 L N -1.714 119.603 121.223 0.156 0.000 2.658 44 L HA 0.143 4.483 4.340 -0.000 0.000 0.201 44 L C 1.668 178.573 176.870 0.058 0.000 1.050 44 L CA 0.751 55.641 54.840 0.084 0.000 0.893 44 L CB -0.767 41.354 42.059 0.103 0.000 1.503 44 L HN -0.053 8.177 8.230 -0.000 0.000 0.485 45 S N 0.267 116.008 115.700 0.069 0.000 2.595 45 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 45 S C 1.669 176.335 174.600 0.109 0.000 0.974 45 S CA 0.710 58.942 58.200 0.054 0.000 0.942 45 S CB -0.231 63.007 63.200 0.063 0.000 0.766 45 S HN 0.420 8.730 8.310 -0.000 0.000 0.536 46 Q N 3.223 123.077 119.800 0.089 0.000 2.012 46 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 46 Q C 1.673 177.724 176.000 0.085 0.000 1.009 46 Q CA 2.682 58.533 55.803 0.081 0.000 0.866 46 Q CB -1.213 27.563 28.738 0.064 0.000 0.945 46 Q HN 0.950 9.220 8.270 -0.000 0.000 0.414 47 N N -0.971 117.769 118.700 0.067 0.000 2.322 47 N HA -0.265 4.475 4.740 -0.000 0.000 0.189 47 N C 1.657 177.236 175.510 0.115 0.000 1.012 47 N CA 1.212 54.301 53.050 0.065 0.000 0.880 47 N CB -0.879 37.630 38.487 0.037 0.000 0.967 47 N HN 0.483 8.863 8.380 -0.000 0.000 0.439 48 H N -0.053 119.023 119.070 0.011 0.000 2.549 48 H HA -0.069 4.487 4.556 -0.000 0.000 0.294 48 H C 0.541 175.874 175.328 0.008 0.000 1.082 48 H CA 0.469 56.523 56.048 0.010 0.000 1.209 48 H CB 0.243 30.012 29.762 0.013 0.000 1.342 48 H HN 0.275 8.555 8.280 -0.000 0.000 0.615 49 K N -0.620 119.835 120.400 0.092 0.000 3.061 49 K HA 0.046 4.366 4.320 -0.000 0.000 0.274 49 K C 0.093 176.710 176.600 0.028 0.000 2.613 49 K CA -0.044 56.257 56.287 0.022 0.000 1.510 49 K CB -0.041 32.455 32.500 -0.007 0.000 2.856 49 K HN 0.058 8.308 8.250 -0.000 0.000 0.406 50 I N 3.781 124.368 120.570 0.029 0.000 2.821 50 I HA 0.116 4.286 4.170 -0.000 0.000 0.294 50 I C 0.578 176.710 176.117 0.026 0.000 1.210 50 I CA 0.407 61.721 61.300 0.023 0.000 1.430 50 I CB -0.756 37.258 38.000 0.023 0.000 1.356 50 I HN 0.444 8.654 8.210 -0.000 0.000 0.563 51 R N 4.823 125.334 120.500 0.019 0.000 1.955 51 R HA -0.170 4.170 4.340 -0.000 0.000 0.380 51 R C -0.428 175.887 176.300 0.025 0.000 1.164 51 R CA 1.177 57.287 56.100 0.017 0.000 0.888 51 R CB -0.995 29.314 30.300 0.015 0.000 2.758 51 R HN 1.186 9.456 8.270 -0.000 0.000 0.488 52 D N 1.304 121.716 120.400 0.021 0.000 4.684 52 D HA -0.192 4.448 4.640 -0.000 0.000 0.147 52 D C -0.334 175.976 176.300 0.016 0.000 0.809 52 D CA 0.373 54.389 54.000 0.025 0.000 0.956 52 D CB -0.859 39.968 40.800 0.045 0.000 0.658 52 D HN 0.658 9.028 8.370 -0.000 0.000 0.638 53 L N 2.113 123.344 121.223 0.012 0.000 3.184 53 L HA -0.129 4.211 4.340 -0.000 0.000 0.355 53 L C 0.369 177.241 176.870 0.002 0.000 1.167 53 L CA 1.940 56.780 54.840 -0.000 0.000 0.816 53 L CB -0.266 41.786 42.059 -0.012 0.000 1.165 53 L HN 0.570 8.800 8.230 -0.000 0.000 0.603 54 K N 3.501 123.901 120.400 0.000 0.000 3.181 54 K HA -0.230 4.090 4.320 -0.000 0.000 0.269 54 K C 0.481 177.083 176.600 0.004 0.000 1.097 54 K CA 1.080 57.368 56.287 0.001 0.000 0.783 54 K CB -0.988 31.513 32.500 0.001 0.000 1.267 54 K HN 0.846 9.096 8.250 -0.000 0.000 0.484 55 R N 0.573 121.076 120.500 0.004 0.000 2.433 55 R HA -0.011 4.329 4.340 -0.000 0.000 0.322 55 R C -0.639 175.664 176.300 0.005 0.000 0.808 55 R CA -0.107 55.996 56.100 0.005 0.000 1.046 55 R CB 0.466 30.771 30.300 0.008 0.000 1.740 55 R HN 0.108 8.378 8.270 -0.000 0.000 0.490 56 Q N 1.641 121.443 119.800 0.003 0.000 3.008 56 Q HA 0.178 4.518 4.340 -0.000 0.000 0.307 56 Q C -0.394 175.606 176.000 0.001 0.000 1.273 56 Q CA -0.330 55.474 55.803 0.002 0.000 1.091 56 Q CB 0.621 29.360 28.738 0.001 0.000 1.393 56 Q HN 0.187 8.457 8.270 -0.000 0.000 0.521 57 I N 1.223 121.794 120.570 0.002 0.000 2.322 57 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 57 I C -0.511 175.606 176.117 0.001 0.000 1.060 57 I CA -1.060 60.241 61.300 0.001 0.000 1.309 57 I CB 0.724 38.725 38.000 0.001 0.000 1.415 57 I HN 0.360 8.570 8.210 -0.000 0.000 0.492 58 A N 7.380 130.200 122.820 0.000 0.000 2.310 58 A HA 0.440 4.760 4.320 -0.000 0.000 0.300 58 A C 0.395 177.979 177.584 0.000 0.000 1.269 58 A CA -0.649 51.388 52.037 0.000 0.000 0.909 58 A CB -0.228 18.772 19.000 -0.000 0.000 1.144 58 A HN 0.669 8.819 8.150 -0.000 0.000 0.540 59 R N 1.877 122.378 120.500 0.001 0.000 2.637 59 R HA 0.039 4.379 4.340 -0.000 0.000 0.331 59 R C -0.035 176.265 176.300 0.000 0.000 1.166 59 R CA -0.217 55.883 56.100 0.000 0.000 0.993 59 R CB -0.905 29.395 30.300 0.001 0.000 1.012 59 R HN 0.663 8.933 8.270 -0.000 0.000 0.461 60 L N 4.978 126.201 121.223 0.000 0.000 2.737 60 L HA -0.099 4.241 4.340 -0.000 0.000 0.275 60 L C 0.019 176.889 176.870 0.000 0.000 1.179 60 L CA 1.092 55.932 54.840 0.000 0.000 0.970 60 L CB -0.324 41.735 42.059 -0.000 0.000 1.268 60 L HN 0.768 8.998 8.230 -0.000 0.000 0.485 61 L N 3.199 124.422 121.223 0.000 0.000 3.658 61 L HA -0.073 4.267 4.340 -0.000 0.000 0.418 61 L C 0.045 176.916 176.870 0.000 0.000 1.212 61 L CA 0.453 55.293 54.840 0.000 0.000 0.847 61 L CB -2.772 39.287 42.059 0.000 0.000 2.008 61 L HN 1.043 9.273 8.230 -0.000 0.000 0.626 62 T N 0.000 114.554 114.554 0.000 0.000 3.816 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 62 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 62 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 62 T HN 0.000 8.240 8.240 -0.000 0.000 0.658