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 3bg4_1_D DATA FIRST_RESID 12 DATA SEQUENCE cGEKTcSPAQ VcLNNEcAcT AIRcMIFcPN GFKVDENGcE YPcTcA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 12 c C 0.000 174.085 174.090 -0.009 0.000 1.270 12 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 12 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 13 G N 0.317 109.111 108.800 -0.010 0.000 3.182 13 G HA2 0.430 4.390 3.960 -0.000 0.000 0.167 13 G HA3 0.430 4.390 3.960 -0.000 0.000 0.167 13 G C -0.253 174.642 174.900 -0.008 0.000 1.537 13 G CA 0.518 45.613 45.100 -0.009 0.000 1.046 13 G HN 0.933 nan 8.290 nan 0.000 0.580 14 E N 0.427 120.623 120.200 -0.008 0.000 2.368 14 E HA 0.379 4.729 4.350 -0.000 0.000 0.283 14 E C -0.149 176.447 176.600 -0.007 0.000 1.476 14 E CA -0.439 55.957 56.400 -0.007 0.000 1.786 14 E CB -0.539 29.157 29.700 -0.006 0.000 1.518 14 E HN 0.564 nan 8.360 nan 0.000 0.456 15 K N -1.344 119.051 120.400 -0.008 0.000 3.138 15 K HA 0.222 4.542 4.320 -0.000 0.000 0.309 15 K C -1.461 175.133 176.600 -0.010 0.000 1.090 15 K CA -0.928 55.354 56.287 -0.009 0.000 0.816 15 K CB 0.589 33.082 32.500 -0.010 0.000 1.476 15 K HN -0.054 nan 8.250 nan 0.000 0.380 16 T N 1.139 115.687 114.554 -0.010 0.000 2.797 16 T HA 0.450 4.800 4.350 -0.000 0.000 0.279 16 T C -0.275 174.415 174.700 -0.016 0.000 0.991 16 T CA -0.503 61.591 62.100 -0.011 0.000 0.979 16 T CB 0.683 69.546 68.868 -0.008 0.000 0.943 16 T HN 0.567 nan 8.240 nan 0.000 0.444 17 c N 3.306 121.894 118.600 -0.019 0.000 2.604 17 c HA 0.563 5.133 4.570 -0.000 0.000 0.396 17 c C 1.476 175.547 174.090 -0.032 0.000 1.282 17 c CA -0.832 55.479 56.329 -0.029 0.000 2.292 17 c CB -0.064 42.428 42.510 -0.032 0.000 2.633 17 c HN 1.027 nan 8.230 nan 0.000 0.620 18 S N 1.950 117.621 115.700 -0.048 0.000 2.669 18 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 18 S C -1.950 172.605 174.600 -0.076 0.000 1.225 18 S CA -0.799 57.367 58.200 -0.057 0.000 0.991 18 S CB 0.166 63.320 63.200 -0.077 0.000 0.987 18 S HN 0.556 nan 8.310 nan 0.000 0.552 19 P HA -0.127 nan 4.420 nan 0.000 0.217 19 P C 0.868 178.084 177.300 -0.140 0.000 1.158 19 P CA 2.131 65.208 63.100 -0.038 0.000 0.887 19 P CB -0.184 31.578 31.700 0.104 0.000 0.792 20 A N -1.478 121.111 122.820 -0.385 0.000 2.411 20 A HA 0.091 4.411 4.320 -0.000 0.000 0.251 20 A C 0.623 178.083 177.584 -0.207 0.000 1.317 20 A CA 0.154 51.967 52.037 -0.373 0.000 0.904 20 A CB -0.692 17.900 19.000 -0.681 0.000 0.993 20 A HN 0.216 nan 8.150 nan 0.000 0.504 21 Q N -0.199 119.516 119.800 -0.141 0.000 2.301 21 Q HA 0.565 4.905 4.340 -0.000 0.000 0.267 21 Q C -0.748 175.214 176.000 -0.063 0.000 1.035 21 Q CA -0.811 54.935 55.803 -0.096 0.000 0.856 21 Q CB 2.623 31.312 28.738 -0.083 0.000 1.337 21 Q HN 0.366 nan 8.270 nan 0.000 0.450 22 V N -2.079 117.804 119.914 -0.053 0.000 2.815 22 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 22 V C -0.690 175.385 176.094 -0.032 0.000 1.064 22 V CA -1.058 61.219 62.300 -0.038 0.000 0.952 22 V CB 1.715 33.516 31.823 -0.036 0.000 1.020 22 V HN 0.953 nan 8.190 nan 0.000 0.439 23 c N 5.767 124.352 118.600 -0.024 0.000 2.239 23 c HA 0.809 5.379 4.570 -0.000 0.000 0.325 23 c C -0.644 173.435 174.090 -0.018 0.000 1.231 23 c CA -0.267 56.050 56.329 -0.020 0.000 1.652 23 c CB -0.556 41.944 42.510 -0.017 0.000 2.284 23 c HN 0.923 nan 8.230 nan 0.000 0.499 24 L N 6.825 128.038 121.223 -0.018 0.000 2.439 24 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 24 L C 0.134 176.996 176.870 -0.014 0.000 0.972 24 L CA 0.396 55.227 54.840 -0.015 0.000 0.836 24 L CB 0.979 43.028 42.059 -0.017 0.000 1.255 24 L HN 0.875 nan 8.230 nan 0.000 0.404 25 N N 3.947 122.640 118.700 -0.011 0.000 2.869 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 25 N C -0.373 175.132 175.510 -0.010 0.000 1.104 25 N CA 1.077 54.121 53.050 -0.010 0.000 0.760 25 N CB -1.233 37.248 38.487 -0.010 0.000 1.108 25 N HN 0.776 nan 8.380 nan 0.000 0.555 26 N N -0.650 118.044 118.700 -0.010 0.000 2.758 26 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 26 N C -1.275 174.228 175.510 -0.011 0.000 1.076 26 N CA 1.640 54.684 53.050 -0.010 0.000 0.696 26 N CB -1.157 37.325 38.487 -0.008 0.000 0.979 26 N HN 0.803 nan 8.380 nan 0.000 0.550 27 E N -0.858 119.334 120.200 -0.014 0.000 2.335 27 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 27 E C -0.610 175.979 176.600 -0.019 0.000 0.918 27 E CA -0.682 55.709 56.400 -0.015 0.000 0.765 27 E CB 1.571 31.262 29.700 -0.015 0.000 1.218 27 E HN 0.171 nan 8.360 nan 0.000 0.425 28 c N 1.902 120.489 118.600 -0.022 0.000 2.657 28 c HA 0.781 5.351 4.570 -0.000 0.000 0.404 28 c C 0.405 174.477 174.090 -0.031 0.000 1.291 28 c CA -0.056 56.256 56.329 -0.028 0.000 2.218 28 c CB -0.311 42.180 42.510 -0.031 0.000 2.687 28 c HN 0.717 nan 8.230 nan 0.000 0.634 29 A N 1.180 123.977 122.820 -0.039 0.000 2.594 29 A HA 0.581 4.901 4.320 -0.000 0.000 0.296 29 A C -0.695 176.857 177.584 -0.053 0.000 1.056 29 A CA -0.458 51.554 52.037 -0.040 0.000 0.693 29 A CB -0.033 18.947 19.000 -0.033 0.000 1.278 29 A HN 0.904 nan 8.150 nan 0.000 0.408 30 c N 0.975 119.540 118.600 -0.058 0.000 2.703 30 c HA 0.505 5.075 4.570 -0.000 0.000 0.411 30 c C 1.582 175.630 174.090 -0.070 0.000 1.290 30 c CA 0.470 56.754 56.329 -0.075 0.000 2.054 30 c CB 0.187 42.654 42.510 -0.072 0.000 2.732 30 c HN 0.911 nan 8.230 nan 0.000 0.650 31 T N 0.775 115.278 114.554 -0.085 0.000 2.913 31 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 31 T C 0.731 175.383 174.700 -0.079 0.000 1.029 31 T CA 0.123 62.178 62.100 -0.076 0.000 1.104 31 T CB 0.694 69.514 68.868 -0.081 0.000 0.964 31 T HN 0.819 nan 8.240 nan 0.000 0.532 32 A N 5.062 127.844 122.820 -0.063 0.000 2.307 32 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 32 A C 0.576 178.118 177.584 -0.068 0.000 1.228 32 A CA -0.159 51.844 52.037 -0.058 0.000 0.857 32 A CB -0.192 18.785 19.000 -0.038 0.000 0.897 32 A HN 0.672 nan 8.150 nan 0.000 0.495 33 I N 0.633 121.152 120.570 -0.085 0.000 2.488 33 I HA 0.527 4.697 4.170 -0.000 0.000 0.299 33 I C -0.072 175.948 176.117 -0.162 0.000 0.984 33 I CA -0.314 60.931 61.300 -0.091 0.000 1.250 33 I CB 0.968 38.928 38.000 -0.067 0.000 1.389 33 I HN 0.135 nan 8.210 nan 0.000 0.488 34 R N 3.243 123.650 120.500 -0.154 0.000 2.566 34 R HA 0.323 4.663 4.340 -0.000 0.000 0.271 34 R C -1.586 174.666 176.300 -0.080 0.000 1.071 34 R CA -0.477 55.468 56.100 -0.259 0.000 0.915 34 R CB 1.673 31.764 30.300 -0.347 0.000 1.228 34 R HN 0.564 nan 8.270 nan 0.000 0.449 35 c N 3.463 122.050 118.600 -0.021 0.000 2.527 35 c HA 0.239 4.809 4.570 -0.000 0.000 0.396 35 c C 1.668 175.872 174.090 0.190 0.000 1.289 35 c CA -0.436 55.947 56.329 0.091 0.000 2.047 35 c CB 0.060 42.641 42.510 0.117 0.000 2.568 35 c HN 0.646 nan 8.230 nan 0.000 0.573 36 M N 4.158 123.844 119.600 0.143 0.000 2.964 36 M HA 0.126 4.606 4.480 -0.000 0.000 0.195 36 M C 0.151 176.557 176.300 0.176 0.000 1.214 36 M CA 0.546 55.943 55.300 0.163 0.000 1.151 36 M CB -1.642 31.021 32.600 0.105 0.000 1.747 36 M HN 0.583 nan 8.290 nan 0.000 0.438 37 I N -0.172 120.525 120.570 0.212 0.000 2.499 37 I HA 0.236 4.406 4.170 -0.000 0.000 0.296 37 I C -0.811 175.373 176.117 0.111 0.000 0.992 37 I CA -0.645 60.746 61.300 0.152 0.000 1.297 37 I CB 1.152 39.224 38.000 0.121 0.000 1.410 37 I HN 0.058 nan 8.210 nan 0.000 0.507 38 F N 7.517 127.437 119.950 -0.049 0.000 2.411 38 F HA 0.393 4.920 4.527 -0.000 0.000 0.355 38 F C -0.591 175.109 175.800 -0.167 0.000 1.117 38 F CA -0.705 57.229 58.000 -0.110 0.000 1.139 38 F CB 0.477 39.439 39.000 -0.063 0.000 1.120 38 F HN 0.339 nan 8.300 nan 0.000 0.493 39 c N 9.466 127.446 118.600 -1.034 0.000 2.271 39 c HA 0.293 4.863 4.570 -0.000 0.000 0.323 39 c C -1.014 172.462 174.090 -1.025 0.000 1.245 39 c CA -0.853 54.967 56.329 -0.848 0.000 1.548 39 c CB 0.944 42.998 42.510 -0.760 0.000 2.214 39 c HN 0.713 nan 8.230 nan 0.000 0.477 40 P HA -0.115 nan 4.420 nan 0.000 0.216 40 P C 0.969 178.090 177.300 -0.299 0.000 1.150 40 P CA 1.483 64.325 63.100 -0.429 0.000 0.843 40 P CB 0.154 31.764 31.700 -0.150 0.000 0.787 41 N N -1.328 117.209 118.700 -0.271 0.000 2.203 41 N HA 0.195 4.935 4.740 -0.000 0.000 0.207 41 N C 0.804 176.196 175.510 -0.195 0.000 1.130 41 N CA 0.798 53.742 53.050 -0.178 0.000 0.861 41 N CB 0.610 39.028 38.487 -0.115 0.000 1.005 41 N HN 0.086 nan 8.380 nan 0.000 0.507 42 G N 0.881 109.482 108.800 -0.332 0.000 2.795 42 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.664 42 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.664 42 G C -0.658 174.062 174.900 -0.299 0.000 1.381 42 G CA -0.904 43.997 45.100 -0.331 0.000 0.853 42 G HN 0.131 nan 8.290 nan 0.000 0.545 43 F N 1.150 121.072 119.950 -0.046 0.000 2.518 43 F HA 0.355 4.882 4.527 -0.000 0.000 0.359 43 F C 1.429 177.251 175.800 0.036 0.000 1.118 43 F CA 0.693 58.692 58.000 -0.002 0.000 1.287 43 F CB 0.854 39.870 39.000 0.027 0.000 1.132 43 F HN 0.630 nan 8.300 nan 0.000 0.587 44 K N 2.233 122.783 120.400 0.251 0.000 2.469 44 K HA 0.236 4.556 4.320 -0.000 0.000 0.274 44 K C -1.030 175.772 176.600 0.336 0.000 0.983 44 K CA -0.295 56.121 56.287 0.217 0.000 0.974 44 K CB 0.524 33.100 32.500 0.126 0.000 0.913 44 K HN 0.462 nan 8.250 nan 0.000 0.493 45 V N 3.878 123.937 119.914 0.241 0.000 2.547 45 V HA 0.142 4.262 4.120 -0.000 0.000 0.299 45 V C 0.067 176.259 176.094 0.164 0.000 1.040 45 V CA -0.959 61.434 62.300 0.155 0.000 0.913 45 V CB 1.400 33.271 31.823 0.080 0.000 0.992 45 V HN 1.009 nan 8.190 nan 0.000 0.449 46 D N 1.957 122.326 120.400 -0.051 0.000 2.432 46 D HA 0.100 4.740 4.640 -0.000 0.000 0.258 46 D C 0.955 177.236 176.300 -0.032 0.000 1.146 46 D CA -0.629 53.309 54.000 -0.102 0.000 1.015 46 D CB 1.143 41.637 40.800 -0.510 0.000 1.107 46 D HN 0.663 nan 8.370 nan 0.000 0.529 47 E N -0.035 120.159 120.200 -0.008 0.000 2.233 47 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 47 E C 0.698 177.286 176.600 -0.020 0.000 1.004 47 E CA 1.165 57.565 56.400 -0.001 0.000 0.819 47 E CB -0.121 29.582 29.700 0.006 0.000 0.738 47 E HN 0.503 nan 8.360 nan 0.000 0.478 48 N N -1.587 117.085 118.700 -0.047 0.000 2.235 48 N HA 0.106 4.846 4.740 -0.000 0.000 0.209 48 N C 0.444 175.928 175.510 -0.044 0.000 1.122 48 N CA 0.246 53.270 53.050 -0.044 0.000 0.845 48 N CB 0.974 39.429 38.487 -0.054 0.000 1.004 48 N HN 0.260 nan 8.380 nan 0.000 0.499 49 G N 0.231 109.007 108.800 -0.040 0.000 2.176 49 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 49 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 49 G C 0.150 175.023 174.900 -0.045 0.000 0.979 49 G CA -0.257 44.826 45.100 -0.029 0.000 0.641 49 G HN 0.370 nan 8.290 nan 0.000 0.530 50 c N 1.223 119.770 118.600 -0.089 0.000 2.452 50 c HA 0.540 5.110 4.570 -0.000 0.000 0.379 50 c C 0.965 174.971 174.090 -0.141 0.000 1.275 50 c CA -0.553 55.707 56.329 -0.116 0.000 2.056 50 c CB 0.735 43.152 42.510 -0.154 0.000 2.506 50 c HN 0.543 nan 8.230 nan 0.000 0.560 51 E N 1.059 121.208 120.200 -0.085 0.000 2.344 51 E HA 0.140 4.490 4.350 -0.000 0.000 0.270 51 E C -0.952 175.595 176.600 -0.089 0.000 1.021 51 E CA 0.078 56.463 56.400 -0.026 0.000 0.887 51 E CB 0.483 30.186 29.700 0.004 0.000 0.997 51 E HN 0.558 nan 8.360 nan 0.000 0.429 52 Y N 4.420 124.710 120.300 -0.017 0.000 2.397 52 Y HA 0.008 4.558 4.550 0.000 0.000 0.335 52 Y C -1.046 174.770 175.900 -0.140 0.000 1.213 52 Y CA -1.314 56.762 58.100 -0.039 0.000 1.391 52 Y CB 0.466 38.936 38.460 0.017 0.000 1.293 52 Y HN 0.572 nan 8.280 nan 0.000 0.557 53 P HA -0.067 nan 4.420 nan 0.000 0.220 53 P C 0.132 177.371 177.300 -0.101 0.000 1.152 53 P CA 1.275 64.275 63.100 -0.166 0.000 0.812 53 P CB 0.332 31.978 31.700 -0.090 0.000 0.792 54 c N -0.417 118.224 118.600 0.068 0.000 2.994 54 c HA 0.413 4.983 4.570 -0.000 0.000 0.250 54 c C 0.483 174.655 174.090 0.137 0.000 1.814 54 c CA -0.239 56.164 56.329 0.124 0.000 1.730 54 c CB -0.761 41.791 42.510 0.071 0.000 3.258 54 c HN 0.219 nan 8.230 nan 0.000 0.472 55 T N 0.041 114.702 114.554 0.179 0.000 2.928 55 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 55 T C -0.205 174.571 174.700 0.126 0.000 1.000 55 T CA -0.052 62.091 62.100 0.072 0.000 0.989 55 T CB 0.485 69.287 68.868 -0.109 0.000 1.005 55 T HN 0.351 nan 8.240 nan 0.000 0.442 56 c N 3.745 122.363 118.600 0.031 0.000 2.580 56 c HA 0.812 5.382 4.570 -0.000 0.000 0.371 56 c C 1.620 175.687 174.090 -0.038 0.000 1.308 56 c CA -0.397 55.902 56.329 -0.049 0.000 2.428 56 c CB -0.063 42.367 42.510 -0.134 0.000 2.529 56 c HN 1.094 nan 8.230 nan 0.000 0.657 57 A N 0.000 122.787 122.820 -0.055 0.000 2.254 57 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 57 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 57 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 57 A HN 0.000 nan 8.150 nan 0.000 0.486