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 1hia_1_J DATA FIRST_RESID 5 DATA SEQUENCE TcGGETcSAA QVcLKGKcVc NEVHcRIRcK YGLKKDENGc EYPcScAK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.695 174.700 -0.008 0.000 1.109 5 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 5 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 6 c N 4.396 122.990 118.600 -0.010 0.000 2.693 6 c HA 0.530 5.100 4.570 0.000 0.000 0.393 6 c C 2.104 176.189 174.090 -0.009 0.000 1.348 6 c CA 0.894 57.217 56.329 -0.011 0.000 1.508 6 c CB -2.086 40.416 42.510 -0.014 0.000 2.295 6 c HN 1.754 nan 8.230 nan 0.000 0.605 7 G N 4.930 113.725 108.800 -0.008 0.000 2.390 7 G HA2 0.150 4.110 3.960 0.000 0.000 0.299 7 G HA3 0.150 4.110 3.960 0.000 0.000 0.299 7 G C 1.211 176.108 174.900 -0.005 0.000 1.002 7 G CA 1.145 46.241 45.100 -0.007 0.000 0.979 7 G HN 2.561 nan 8.290 nan 0.000 0.513 8 G N -0.688 108.109 108.800 -0.005 0.000 4.244 8 G HA2 -0.139 3.821 3.960 0.000 0.000 0.222 8 G HA3 -0.139 3.821 3.960 0.000 0.000 0.222 8 G C 0.687 175.584 174.900 -0.004 0.000 1.665 8 G CA 0.740 45.837 45.100 -0.004 0.000 1.315 8 G HN 1.799 nan 8.290 nan 0.000 0.637 9 E N 0.834 121.031 120.200 -0.005 0.000 2.569 9 E HA 0.481 4.831 4.350 0.000 0.000 0.258 9 E C -0.657 175.939 176.600 -0.007 0.000 1.390 9 E CA 0.646 57.043 56.400 -0.005 0.000 1.049 9 E CB 0.225 29.922 29.700 -0.005 0.000 1.009 9 E HN 0.289 nan 8.360 nan 0.000 0.580 10 T N 0.192 114.741 114.554 -0.007 0.000 2.841 10 T HA 0.298 4.648 4.350 0.000 0.000 0.285 10 T C -0.497 174.195 174.700 -0.012 0.000 0.991 10 T CA -0.730 61.365 62.100 -0.009 0.000 0.966 10 T CB 0.866 69.730 68.868 -0.007 0.000 0.962 10 T HN 0.516 nan 8.240 nan 0.000 0.438 11 c N 3.440 122.029 118.600 -0.018 0.000 2.652 11 c HA 0.515 5.085 4.570 0.000 0.000 0.412 11 c C 1.602 175.673 174.090 -0.031 0.000 1.294 11 c CA -0.791 55.523 56.329 -0.026 0.000 2.127 11 c CB -0.361 42.128 42.510 -0.034 0.000 2.691 11 c HN 1.022 nan 8.230 nan 0.000 0.615 12 S N 2.132 117.809 115.700 -0.038 0.000 2.634 12 S HA 0.477 4.947 4.470 0.000 0.000 0.261 12 S C 1.106 175.653 174.600 -0.090 0.000 1.271 12 S CA -0.099 58.074 58.200 -0.045 0.000 0.985 12 S CB 0.566 63.745 63.200 -0.035 0.000 0.968 12 S HN 0.985 nan 8.310 nan 0.000 0.568 13 A N 1.076 123.826 122.820 -0.118 0.000 1.873 13 A HA 0.068 4.388 4.320 0.000 0.000 0.218 13 A C 2.021 179.390 177.584 -0.357 0.000 1.193 13 A CA 1.819 53.724 52.037 -0.219 0.000 0.629 13 A CB -1.632 17.227 19.000 -0.235 0.000 0.826 13 A HN 1.483 nan 8.150 nan 0.000 0.447 14 A N -0.846 121.696 122.820 -0.463 0.000 2.416 14 A HA 0.409 4.729 4.320 0.000 0.000 0.252 14 A C 0.438 177.917 177.584 -0.174 0.000 1.353 14 A CA -0.077 51.728 52.037 -0.386 0.000 0.996 14 A CB -0.399 18.366 19.000 -0.392 0.000 0.961 14 A HN 0.656 nan 8.150 nan 0.000 0.523 15 Q N -1.264 118.452 119.800 -0.139 0.000 2.456 15 Q HA 0.666 5.006 4.340 0.000 0.000 0.283 15 Q C -1.413 174.541 176.000 -0.076 0.000 1.084 15 Q CA -0.804 54.948 55.803 -0.084 0.000 0.801 15 Q CB 2.772 31.474 28.738 -0.060 0.000 1.434 15 Q HN 0.156 nan 8.270 nan 0.000 0.419 16 V N -0.185 119.694 119.914 -0.058 0.000 3.040 16 V HA 0.315 4.435 4.120 0.000 0.000 0.312 16 V C -0.806 175.266 176.094 -0.036 0.000 1.115 16 V CA -0.928 61.342 62.300 -0.050 0.000 0.998 16 V CB 2.082 33.874 31.823 -0.053 0.000 1.042 16 V HN 0.980 nan 8.190 nan 0.000 0.433 17 c N 4.669 123.251 118.600 -0.030 0.000 2.484 17 c HA 0.540 5.110 4.570 0.000 0.000 0.494 17 c C 0.064 174.142 174.090 -0.020 0.000 1.052 17 c CA -0.436 55.879 56.329 -0.023 0.000 1.307 17 c CB -2.371 40.127 42.510 -0.020 0.000 1.464 17 c HN 0.640 nan 8.230 nan 0.000 0.564 18 L N 4.355 125.566 121.223 -0.020 0.000 2.367 18 L HA 0.275 4.615 4.340 0.000 0.000 0.275 18 L C 1.133 177.995 176.870 -0.013 0.000 1.129 18 L CA 0.795 55.625 54.840 -0.017 0.000 0.839 18 L CB 0.461 42.510 42.059 -0.017 0.000 1.133 18 L HN 0.588 nan 8.230 nan 0.000 0.453 19 K N 2.721 123.114 120.400 -0.011 0.000 3.129 19 K HA -0.215 4.105 4.320 0.000 0.000 0.273 19 K C 0.849 177.444 176.600 -0.009 0.000 1.123 19 K CA 0.556 56.837 56.287 -0.009 0.000 0.800 19 K CB -2.009 30.486 32.500 -0.008 0.000 1.238 19 K HN 1.127 nan 8.250 nan 0.000 0.492 20 G N 0.845 109.639 108.800 -0.010 0.000 2.246 20 G HA2 -0.363 3.597 3.960 0.000 0.000 0.273 20 G HA3 -0.363 3.597 3.960 0.000 0.000 0.273 20 G C -0.280 174.615 174.900 -0.009 0.000 1.055 20 G CA 0.920 46.015 45.100 -0.009 0.000 0.851 20 G HN 0.434 nan 8.290 nan 0.000 0.500 21 K N -0.444 119.949 120.400 -0.011 0.000 2.565 21 K HA 0.434 4.754 4.320 0.000 0.000 0.251 21 K C 0.087 176.679 176.600 -0.013 0.000 0.956 21 K CA -0.779 55.502 56.287 -0.010 0.000 0.809 21 K CB 0.890 33.385 32.500 -0.008 0.000 1.267 21 K HN 0.142 nan 8.250 nan 0.000 0.438 22 c N 3.199 121.791 118.600 -0.014 0.000 2.633 22 c HA 0.327 4.897 4.570 0.000 0.000 0.415 22 c C 0.422 174.502 174.090 -0.016 0.000 1.393 22 c CA -0.530 55.788 56.329 -0.018 0.000 1.700 22 c CB -0.500 41.999 42.510 -0.018 0.000 2.541 22 c HN 0.486 nan 8.230 nan 0.000 0.603 23 V N 4.704 124.606 119.914 -0.020 0.000 3.049 23 V HA 0.501 4.621 4.120 0.000 0.000 0.309 23 V C -0.002 176.079 176.094 -0.021 0.000 1.148 23 V CA -0.592 61.698 62.300 -0.016 0.000 0.990 23 V CB 1.750 33.565 31.823 -0.013 0.000 1.039 23 V HN 1.098 nan 8.190 nan 0.000 0.430 24 c N 4.179 122.771 118.600 -0.013 0.000 2.702 24 c HA 0.174 4.744 4.570 0.000 0.000 0.411 24 c C 0.664 174.743 174.090 -0.019 0.000 1.286 24 c CA 0.186 56.509 56.329 -0.010 0.000 1.979 24 c CB -0.512 42.006 42.510 0.014 0.000 2.728 24 c HN 0.937 nan 8.230 nan 0.000 0.652 25 N N 0.825 119.505 118.700 -0.034 0.000 2.518 25 N HA 0.160 4.900 4.740 0.000 0.000 0.283 25 N C 0.424 175.899 175.510 -0.058 0.000 1.119 25 N CA 0.031 53.032 53.050 -0.081 0.000 0.983 25 N CB 0.595 38.990 38.487 -0.152 0.000 1.139 25 N HN 0.679 nan 8.380 nan 0.000 0.465 26 E N 0.673 120.820 120.200 -0.088 0.000 2.511 26 E HA 0.154 4.504 4.350 0.000 0.000 0.209 26 E C -0.338 176.187 176.600 -0.124 0.000 0.986 26 E CA -0.095 56.298 56.400 -0.012 0.000 0.974 26 E CB 0.853 30.563 29.700 0.016 0.000 1.030 26 E HN 0.218 nan 8.360 nan 0.000 0.490 27 V N 2.744 122.470 119.914 -0.313 0.000 2.498 27 V HA 0.141 4.261 4.120 0.000 0.000 0.279 27 V C -0.266 175.456 176.094 -0.620 0.000 1.048 27 V CA 0.034 62.159 62.300 -0.292 0.000 0.967 27 V CB 0.653 32.372 31.823 -0.172 0.000 0.988 27 V HN 0.254 nan 8.190 nan 0.000 0.473 28 H N 2.013 121.088 119.070 0.009 0.000 3.016 28 H HA 0.310 4.866 4.556 -0.000 0.000 0.362 28 H C -0.446 174.891 175.328 0.016 0.000 1.233 28 H CA -0.669 55.389 56.048 0.017 0.000 1.124 28 H CB 1.643 31.416 29.762 0.019 0.000 1.850 28 H HN 0.857 nan 8.280 nan 0.000 0.549 29 c N 1.222 119.913 118.600 0.151 0.000 2.585 29 c HA 0.375 4.945 4.570 0.000 0.000 0.406 29 c C 1.289 175.429 174.090 0.084 0.000 1.312 29 c CA -0.913 55.469 56.329 0.088 0.000 1.924 29 c CB -0.476 42.076 42.510 0.071 0.000 2.578 29 c HN 0.669 nan 8.230 nan 0.000 0.580 30 R N 1.965 122.499 120.500 0.056 0.000 4.160 30 R HA 0.299 4.639 4.340 0.000 0.000 0.216 30 R C 0.440 176.756 176.300 0.027 0.000 2.009 30 R CA -0.199 55.924 56.100 0.039 0.000 1.664 30 R CB -1.214 29.104 30.300 0.029 0.000 1.216 30 R HN 0.913 nan 8.270 nan 0.000 0.648 31 I N -0.677 119.911 120.570 0.030 0.000 3.156 31 I HA 0.172 4.342 4.170 0.000 0.000 0.306 31 I C 0.144 176.267 176.117 0.009 0.000 1.048 31 I CA -0.589 60.723 61.300 0.020 0.000 1.207 31 I CB 0.628 38.644 38.000 0.026 0.000 1.456 31 I HN 0.079 nan 8.210 nan 0.000 0.616 32 R N 4.307 124.810 120.500 0.006 0.000 2.388 32 R HA 0.399 4.739 4.340 0.000 0.000 0.314 32 R C -1.629 174.671 176.300 0.001 0.000 0.959 32 R CA -0.462 55.637 56.100 -0.001 0.000 0.851 32 R CB 0.881 31.181 30.300 -0.001 0.000 1.168 32 R HN 0.702 nan 8.270 nan 0.000 0.472 33 c N 3.111 121.708 118.600 -0.005 0.000 2.351 33 c HA 0.434 5.004 4.570 0.000 0.000 0.359 33 c C 1.817 175.912 174.090 0.009 0.000 1.193 33 c CA -0.849 55.482 56.329 0.004 0.000 2.270 33 c CB 1.726 44.236 42.510 0.000 0.000 2.369 33 c HN 0.715 nan 8.230 nan 0.000 0.553 34 K N 0.464 120.886 120.400 0.037 0.000 1.986 34 K HA -0.032 4.288 4.320 0.000 0.000 0.215 34 K C 0.686 177.347 176.600 0.101 0.000 1.033 34 K CA 1.574 57.903 56.287 0.071 0.000 0.962 34 K CB -0.501 32.053 32.500 0.090 0.000 0.755 34 K HN 0.723 nan 8.250 nan 0.000 0.444 35 Y N 1.357 121.647 120.300 -0.016 0.000 2.873 35 Y HA 0.189 4.739 4.550 0.000 0.000 0.375 35 Y C 0.625 176.514 175.900 -0.018 0.000 1.070 35 Y CA 0.495 58.585 58.100 -0.016 0.000 1.644 35 Y CB -0.432 38.020 38.460 -0.014 0.000 1.495 35 Y HN 0.510 nan 8.280 nan 0.000 0.494 36 G N -0.033 108.739 108.800 -0.047 0.000 2.782 36 G HA2 -0.246 3.714 3.960 0.000 0.000 0.228 36 G HA3 -0.246 3.714 3.960 0.000 0.000 0.228 36 G C -1.143 173.747 174.900 -0.016 0.000 1.372 36 G CA -0.891 44.172 45.100 -0.062 0.000 0.862 36 G HN 0.145 nan 8.290 nan 0.000 0.547 37 L N 0.561 121.763 121.223 -0.035 0.000 2.417 37 L HA 0.442 4.782 4.340 0.000 0.000 0.268 37 L C 1.335 178.233 176.870 0.046 0.000 1.158 37 L CA 0.016 54.857 54.840 0.000 0.000 0.819 37 L CB 1.142 43.177 42.059 -0.040 0.000 1.112 37 L HN 0.729 nan 8.230 nan 0.000 0.458 38 K N 2.947 123.378 120.400 0.052 0.000 2.436 38 K HA 0.047 4.367 4.320 0.000 0.000 0.282 38 K C -0.389 176.351 176.600 0.235 0.000 1.044 38 K CA 0.069 56.373 56.287 0.027 0.000 1.028 38 K CB 0.263 32.605 32.500 -0.264 0.000 0.919 38 K HN 0.446 nan 8.250 nan 0.000 0.474 39 K N 3.240 123.748 120.400 0.181 0.000 2.118 39 K HA 0.062 4.382 4.320 0.000 0.000 0.267 39 K C -0.204 176.556 176.600 0.267 0.000 0.991 39 K CA -0.773 55.639 56.287 0.210 0.000 0.916 39 K CB 0.877 33.445 32.500 0.113 0.000 1.041 39 K HN 0.710 nan 8.250 nan 0.000 0.455 40 D N 0.876 121.417 120.400 0.235 0.000 2.478 40 D HA -0.023 4.617 4.640 0.000 0.000 0.263 40 D C 0.835 177.197 176.300 0.103 0.000 1.153 40 D CA -0.426 53.696 54.000 0.202 0.000 1.038 40 D CB 0.502 41.342 40.800 0.067 0.000 1.120 40 D HN 0.679 nan 8.370 nan 0.000 0.564 41 E N 0.837 121.084 120.200 0.079 0.000 2.181 41 E HA -0.421 3.929 4.350 0.000 0.000 0.225 41 E C 0.678 177.302 176.600 0.039 0.000 1.073 41 E CA 2.333 58.764 56.400 0.050 0.000 0.916 41 E CB -1.069 28.652 29.700 0.035 0.000 0.793 41 E HN 0.590 nan 8.360 nan 0.000 0.472 42 N N 0.674 119.391 118.700 0.028 0.000 2.421 42 N HA 0.199 4.939 4.740 0.000 0.000 0.201 42 N C 0.821 176.347 175.510 0.027 0.000 1.198 42 N CA 0.667 53.730 53.050 0.021 0.000 0.838 42 N CB 0.842 39.335 38.487 0.010 0.000 1.011 42 N HN 0.518 nan 8.380 nan 0.000 0.463 43 G N -0.698 108.126 108.800 0.041 0.000 2.155 43 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 43 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 43 G C 0.054 174.983 174.900 0.047 0.000 0.983 43 G CA 0.094 45.222 45.100 0.045 0.000 0.676 43 G HN 0.470 nan 8.290 nan 0.000 0.528 44 c N 1.148 119.774 118.600 0.044 0.000 2.536 44 c HA 0.512 5.082 4.570 0.000 0.000 0.396 44 c C 0.917 175.057 174.090 0.084 0.000 1.279 44 c CA -0.724 55.631 56.329 0.044 0.000 2.148 44 c CB 0.552 43.064 42.510 0.003 0.000 2.584 44 c HN 0.560 nan 8.230 nan 0.000 0.579 45 E N 0.974 121.246 120.200 0.119 0.000 2.313 45 E HA 0.185 4.535 4.350 0.000 0.000 0.276 45 E C -0.974 175.799 176.600 0.288 0.000 1.031 45 E CA -0.158 56.348 56.400 0.177 0.000 0.857 45 E CB 0.597 30.314 29.700 0.029 0.000 1.040 45 E HN 0.544 nan 8.360 nan 0.000 0.408 46 Y N 3.287 123.668 120.300 0.135 0.000 2.480 46 Y HA -0.022 4.528 4.550 -0.000 0.000 0.338 46 Y C -1.043 174.996 175.900 0.230 0.000 1.220 46 Y CA -1.508 56.669 58.100 0.129 0.000 1.430 46 Y CB 0.351 38.857 38.460 0.076 0.000 1.311 46 Y HN 0.514 nan 8.280 nan 0.000 0.575 47 P HA -0.165 nan 4.420 nan 0.000 0.216 47 P C 0.601 178.067 177.300 0.277 0.000 1.150 47 P CA 1.675 64.883 63.100 0.180 0.000 0.837 47 P CB 0.387 32.085 31.700 -0.003 0.000 0.786 48 c N -0.170 118.569 118.600 0.231 0.000 3.482 48 c HA 0.391 4.961 4.570 0.000 0.000 0.299 48 c C -0.243 173.913 174.090 0.110 0.000 2.619 48 c CA -0.128 56.295 56.329 0.156 0.000 1.533 48 c CB -1.297 41.277 42.510 0.105 0.000 3.079 48 c HN 0.034 nan 8.230 nan 0.000 0.433 49 S N 0.664 116.431 115.700 0.112 0.000 2.502 49 S HA 0.555 5.025 4.470 0.000 0.000 0.304 49 S C -0.266 174.329 174.600 -0.009 0.000 1.097 49 S CA -0.335 57.868 58.200 0.005 0.000 1.045 49 S CB 1.067 64.188 63.200 -0.132 0.000 1.019 49 S HN 0.559 nan 8.310 nan 0.000 0.481 50 c N 2.737 121.327 118.600 -0.017 0.000 2.466 50 c HA 0.745 5.315 4.570 0.000 0.000 0.379 50 c C 1.260 175.338 174.090 -0.020 0.000 1.251 50 c CA -0.730 55.594 56.329 -0.007 0.000 2.263 50 c CB -0.074 42.439 42.510 0.004 0.000 2.511 50 c HN 0.967 nan 8.230 nan 0.000 0.573 51 A N 3.249 126.075 122.820 0.009 0.000 2.488 51 A HA 0.469 4.789 4.320 0.000 0.000 0.249 51 A C 0.007 177.603 177.584 0.019 0.000 1.083 51 A CA 0.250 52.300 52.037 0.021 0.000 0.768 51 A CB 0.137 19.188 19.000 0.085 0.000 1.017 51 A HN 0.890 nan 8.150 nan 0.000 0.496 52 K N 0.000 120.394 120.400 -0.010 0.000 2.780 52 K HA 0.000 4.320 4.320 0.000 0.000 0.191 52 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 52 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 52 K HN 0.000 nan 8.250 nan 0.000 0.543