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 3cc7_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.284 176.300 -0.026 0.000 0.893 4 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 4 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 5 E N 0.885 121.064 120.200 -0.035 0.000 2.212 5 E HA 0.270 4.620 4.350 -0.000 0.000 0.268 5 E C -1.049 175.562 176.600 0.018 0.000 0.902 5 E CA -0.658 55.741 56.400 -0.002 0.000 0.779 5 E CB 1.915 31.608 29.700 -0.012 0.000 1.172 5 E HN 0.529 nan 8.360 nan 0.000 0.409 6 C N 4.591 123.927 119.300 0.060 0.000 2.624 6 C HA 0.086 4.546 4.460 -0.000 0.000 0.397 6 C C 0.843 175.871 174.990 0.063 0.000 1.331 6 C CA -0.423 58.653 59.018 0.098 0.000 1.716 6 C CB -0.890 26.951 27.740 0.167 0.000 2.452 6 C HN 0.735 nan 8.230 nan 0.000 0.586 7 D N 2.951 123.363 120.400 0.019 0.000 2.403 7 D HA -0.052 4.588 4.640 -0.000 0.000 0.227 7 D C 0.778 177.095 176.300 0.028 0.000 0.995 7 D CA 1.220 55.211 54.000 -0.015 0.000 0.928 7 D CB 0.002 40.766 40.800 -0.060 0.000 0.887 7 D HN 0.886 nan 8.370 nan 0.000 0.529 8 Y N -0.022 120.258 120.300 -0.034 0.000 2.763 8 Y HA -0.029 4.521 4.550 -0.000 0.000 0.230 8 Y C 2.431 178.340 175.900 0.014 0.000 1.030 8 Y CA 0.692 58.813 58.100 0.036 0.000 1.462 8 Y CB -0.565 38.013 38.460 0.196 0.000 1.299 8 Y HN 0.123 nan 8.280 nan 0.000 0.491 9 C N 0.184 119.617 119.300 0.222 0.000 2.446 9 C HA 0.347 4.807 4.460 -0.000 0.000 0.277 9 C C 2.059 177.040 174.990 -0.014 0.000 1.275 9 C CA 1.011 60.058 59.018 0.049 0.000 1.727 9 C CB -0.709 27.183 27.740 0.252 0.000 2.010 9 C HN 1.058 nan 8.230 nan 0.000 0.486 10 G N 0.189 109.013 108.800 0.041 0.000 2.184 10 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.206 10 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.206 10 G C 0.198 175.119 174.900 0.035 0.000 0.995 10 G CA 0.677 45.784 45.100 0.012 0.000 0.651 10 G HN 1.131 nan 8.290 nan 0.000 0.511 11 T N -0.579 114.018 114.554 0.073 0.000 2.816 11 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 11 T C -0.248 174.489 174.700 0.062 0.000 0.993 11 T CA -0.149 61.993 62.100 0.070 0.000 0.994 11 T CB 1.518 70.443 68.868 0.095 0.000 1.025 11 T HN 0.023 nan 8.240 nan 0.000 0.529 12 D N 0.885 121.315 120.400 0.050 0.000 2.383 12 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 12 D C 0.149 176.482 176.300 0.054 0.000 1.166 12 D CA -0.111 53.913 54.000 0.040 0.000 0.879 12 D CB 0.419 41.236 40.800 0.029 0.000 1.164 12 D HN 0.475 nan 8.370 nan 0.000 0.462 13 I N 2.109 122.711 120.570 0.054 0.000 2.436 13 I HA -0.035 4.135 4.170 -0.000 0.000 0.289 13 I C 0.946 177.095 176.117 0.054 0.000 1.083 13 I CA -0.445 60.897 61.300 0.069 0.000 1.372 13 I CB 0.357 38.407 38.000 0.083 0.000 1.408 13 I HN 0.228 nan 8.210 nan 0.000 0.516 14 E N 10.820 131.053 120.200 0.054 0.000 2.585 14 E HA 0.020 4.370 4.350 -0.000 0.000 0.252 14 E C -2.126 174.500 176.600 0.043 0.000 0.981 14 E CA -1.108 55.318 56.400 0.043 0.000 0.943 14 E CB 0.361 30.086 29.700 0.041 0.000 0.923 14 E HN 0.232 nan 8.360 nan 0.000 0.486 15 P HA 0.062 nan 4.420 nan 0.000 0.265 15 P C 0.331 177.652 177.300 0.034 0.000 1.193 15 P CA 0.870 63.990 63.100 0.033 0.000 0.765 15 P CB 0.707 32.421 31.700 0.024 0.000 0.823 16 G N 1.268 110.092 108.800 0.040 0.000 2.171 16 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.238 16 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.238 16 G C -0.060 174.864 174.900 0.041 0.000 1.039 16 G CA 0.072 45.194 45.100 0.037 0.000 0.759 16 G HN 0.753 nan 8.290 nan 0.000 0.501 17 T N -1.345 113.241 114.554 0.053 0.000 2.792 17 T HA 0.901 5.251 4.350 -0.000 0.000 0.303 17 T C 0.502 175.251 174.700 0.082 0.000 1.310 17 T CA 0.822 62.957 62.100 0.058 0.000 1.007 17 T CB 1.822 70.723 68.868 0.055 0.000 1.335 17 T HN 2.191 nan 8.240 nan 0.000 0.504 18 G N 0.898 109.749 108.800 0.085 0.000 2.756 18 G HA2 0.123 4.083 3.960 -0.000 0.000 0.678 18 G HA3 0.123 4.083 3.960 -0.000 0.000 0.678 18 G C -0.687 174.282 174.900 0.116 0.000 1.349 18 G CA -0.391 44.779 45.100 0.117 0.000 0.847 18 G HN 0.928 nan 8.290 nan 0.000 0.548 19 T N 0.551 115.197 114.554 0.154 0.000 2.907 19 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 19 T C 0.033 174.829 174.700 0.160 0.000 1.043 19 T CA -0.443 61.741 62.100 0.139 0.000 1.003 19 T CB 1.865 70.806 68.868 0.122 0.000 1.084 19 T HN 0.825 nan 8.240 nan 0.000 0.483 20 M N 3.245 122.886 119.600 0.068 0.000 2.134 20 M HA 0.518 4.998 4.480 -0.000 0.000 0.310 20 M C -1.799 174.549 176.300 0.079 0.000 0.966 20 M CA -0.863 54.381 55.300 -0.093 0.000 0.922 20 M CB 0.784 33.184 32.600 -0.334 0.000 1.537 20 M HN 0.636 nan 8.290 nan 0.000 0.424 21 F N 5.804 125.765 119.950 0.019 0.000 2.411 21 F HA 0.489 5.016 4.527 -0.000 0.000 0.350 21 F C -1.045 174.724 175.800 -0.052 0.000 1.114 21 F CA -0.519 57.491 58.000 0.016 0.000 1.135 21 F CB 0.945 40.030 39.000 0.141 0.000 1.120 21 F HN 0.255 nan 8.300 nan 0.000 0.495 22 V N 7.148 126.631 119.914 -0.719 0.000 2.318 22 V HA 0.194 4.314 4.120 -0.000 0.000 0.271 22 V C 0.478 176.060 176.094 -0.854 0.000 1.030 22 V CA -0.754 61.215 62.300 -0.550 0.000 0.844 22 V CB 0.031 31.686 31.823 -0.281 0.000 1.015 22 V HN 0.694 nan 8.190 nan 0.000 0.460 23 H N 2.927 121.622 119.070 -0.626 0.000 2.801 23 H HA 0.037 4.593 4.556 -0.000 0.000 0.377 23 H C 1.196 176.391 175.328 -0.223 0.000 1.304 23 H CA 0.315 56.124 56.048 -0.398 0.000 1.451 23 H CB 1.462 31.155 29.762 -0.115 0.000 1.474 23 H HN 0.531 nan 8.280 nan 0.000 0.620 24 K N 0.670 121.086 120.400 0.027 0.000 2.063 24 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 24 K C 1.209 177.815 176.600 0.011 0.000 1.048 24 K CA 2.156 58.450 56.287 0.012 0.000 0.928 24 K CB -0.107 32.420 32.500 0.045 0.000 0.713 24 K HN 0.641 nan 8.250 nan 0.000 0.442 25 D N -1.699 118.718 120.400 0.028 0.000 2.348 25 D HA -0.009 4.631 4.640 -0.000 0.000 0.216 25 D C 1.135 177.431 176.300 -0.006 0.000 0.970 25 D CA 1.040 55.044 54.000 0.007 0.000 0.889 25 D CB 0.199 40.999 40.800 0.000 0.000 0.912 25 D HN 0.478 nan 8.370 nan 0.000 0.524 26 G N -0.866 107.929 108.800 -0.008 0.000 2.192 26 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.193 26 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.193 26 G C 0.479 175.372 174.900 -0.012 0.000 0.999 26 G CA 0.051 45.140 45.100 -0.019 0.000 0.659 26 G HN 0.759 nan 8.290 nan 0.000 0.503 27 A N 0.063 122.879 122.820 -0.007 0.000 2.466 27 A HA 0.640 4.960 4.320 -0.000 0.000 0.238 27 A C 0.520 178.152 177.584 0.080 0.000 1.074 27 A CA 1.464 53.484 52.037 -0.028 0.000 0.774 27 A CB 0.414 19.287 19.000 -0.212 0.000 1.015 27 A HN 0.786 nan 8.150 nan 0.000 0.498 28 T N 1.675 116.271 114.554 0.069 0.000 2.841 28 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 28 T C -0.628 174.134 174.700 0.103 0.000 0.991 28 T CA -0.167 61.979 62.100 0.077 0.000 0.966 28 T CB 1.307 70.199 68.868 0.040 0.000 0.962 28 T HN 0.627 nan 8.240 nan 0.000 0.438 29 T N 3.310 117.914 114.554 0.082 0.000 2.847 29 T HA 0.333 4.683 4.350 -0.000 0.000 0.291 29 T C -0.742 173.810 174.700 -0.248 0.000 0.998 29 T CA -0.673 61.406 62.100 -0.036 0.000 0.967 29 T CB 0.337 69.210 68.868 0.008 0.000 0.954 29 T HN 0.485 nan 8.240 nan 0.000 0.441 30 H N 2.166 121.127 119.070 -0.182 0.000 2.782 30 H HA 0.424 4.980 4.556 -0.000 0.000 0.285 30 H C -0.545 174.688 175.328 -0.158 0.000 1.093 30 H CA -0.278 55.717 56.048 -0.088 0.000 1.410 30 H CB 0.026 29.778 29.762 -0.017 0.000 1.439 30 H HN 0.478 nan 8.280 nan 0.000 0.469 31 F N 1.208 121.255 119.950 0.162 0.000 2.399 31 F HA 0.152 4.679 4.527 -0.000 0.000 0.334 31 F C 1.279 177.148 175.800 0.115 0.000 1.097 31 F CA -0.821 57.254 58.000 0.125 0.000 1.076 31 F CB 1.071 40.101 39.000 0.050 0.000 1.162 31 F HN 0.680 nan 8.300 nan 0.000 0.495 32 C N -0.819 118.670 119.300 0.315 0.000 2.673 32 C HA 0.486 4.946 4.460 -0.000 0.000 0.264 32 C C 0.548 175.635 174.990 0.161 0.000 1.304 32 C CA 0.228 59.370 59.018 0.207 0.000 1.727 32 C CB -1.795 26.054 27.740 0.182 0.000 1.932 32 C HN 0.753 nan 8.230 nan 0.000 0.563 33 S N -0.434 115.364 115.700 0.162 0.000 2.636 33 S HA 0.423 4.893 4.470 -0.000 0.000 0.266 33 S C 0.408 174.998 174.600 -0.018 0.000 1.147 33 S CA 0.367 58.608 58.200 0.067 0.000 0.815 33 S CB 0.607 63.844 63.200 0.061 0.000 1.119 33 S HN 0.776 nan 8.310 nan 0.000 0.470 34 S N 0.931 116.592 115.700 -0.066 0.000 2.368 34 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 34 S C 1.726 176.230 174.600 -0.160 0.000 1.029 34 S CA 1.145 59.261 58.200 -0.141 0.000 0.988 34 S CB -0.797 62.336 63.200 -0.111 0.000 0.838 34 S HN 0.821 nan 8.310 nan 0.000 0.462 35 K N 0.664 121.005 120.400 -0.098 0.000 2.044 35 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 35 K C 2.152 178.718 176.600 -0.056 0.000 1.049 35 K CA 1.961 58.197 56.287 -0.086 0.000 0.927 35 K CB -0.692 31.751 32.500 -0.095 0.000 0.713 35 K HN 0.514 nan 8.250 nan 0.000 0.443 36 C N 1.222 120.521 119.300 -0.002 0.000 2.429 36 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 36 C C 2.340 177.038 174.990 -0.486 0.000 1.262 36 C CA 0.918 59.893 59.018 -0.072 0.000 1.733 36 C CB -0.808 27.084 27.740 0.254 0.000 2.010 36 C HN 0.588 nan 8.230 nan 0.000 0.483 37 E N 1.012 120.845 120.200 -0.612 0.000 2.077 37 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 37 E C 1.800 178.033 176.600 -0.613 0.000 0.989 37 E CA 1.078 56.820 56.400 -1.097 0.000 0.800 37 E CB -0.286 28.757 29.700 -1.095 0.000 0.746 37 E HN 0.620 nan 8.360 nan 0.000 0.452 38 N N 1.012 119.478 118.700 -0.390 0.000 2.142 38 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 38 N C 1.461 176.867 175.510 -0.175 0.000 1.023 38 N CA 1.065 53.968 53.050 -0.246 0.000 0.852 38 N CB -0.369 38.017 38.487 -0.169 0.000 0.998 38 N HN 0.152 nan 8.380 nan 0.000 0.424 39 N N 0.781 119.387 118.700 -0.156 0.000 2.244 39 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 39 N C 1.659 177.140 175.510 -0.049 0.000 1.016 39 N CA 1.075 54.115 53.050 -0.017 0.000 0.866 39 N CB -0.128 38.474 38.487 0.191 0.000 0.980 39 N HN 0.226 nan 8.380 nan 0.000 0.430 40 A N 0.649 123.285 122.820 -0.307 0.000 1.930 40 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 40 A C 1.483 179.054 177.584 -0.021 0.000 1.175 40 A CA 1.441 53.417 52.037 -0.101 0.000 0.627 40 A CB -0.276 18.642 19.000 -0.136 0.000 0.815 40 A HN 0.114 nan 8.150 nan 0.000 0.443 41 D N -0.049 120.273 120.400 -0.131 0.000 2.264 41 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 41 D C 1.482 177.756 176.300 -0.043 0.000 0.966 41 D CA 0.648 54.583 54.000 -0.109 0.000 0.864 41 D CB -0.205 40.485 40.800 -0.184 0.000 0.933 41 D HN 0.437 nan 8.370 nan 0.000 0.499 42 L N -0.383 120.827 121.223 -0.021 0.000 2.650 42 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 42 L C 1.475 178.371 176.870 0.042 0.000 1.149 42 L CA 0.301 55.147 54.840 0.011 0.000 0.887 42 L CB -0.275 41.798 42.059 0.024 0.000 1.021 42 L HN 0.105 nan 8.230 nan 0.000 0.441 43 G N 0.565 109.400 108.800 0.058 0.000 2.162 43 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 43 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 43 G C 0.384 175.348 174.900 0.106 0.000 0.976 43 G CA -0.054 45.095 45.100 0.081 0.000 0.655 43 G HN 0.398 nan 8.290 nan 0.000 0.533 44 R N 0.479 121.062 120.500 0.138 0.000 2.490 44 R HA 0.477 4.817 4.340 -0.000 0.000 0.280 44 R C -0.040 176.384 176.300 0.207 0.000 1.077 44 R CA -0.096 56.099 56.100 0.158 0.000 1.065 44 R CB 0.693 31.107 30.300 0.189 0.000 1.003 44 R HN 0.441 nan 8.270 nan 0.000 0.470 45 E N 1.134 121.386 120.200 0.087 0.000 2.156 45 E HA 0.176 4.526 4.350 -0.000 0.000 0.279 45 E C 0.481 176.973 176.600 -0.180 0.000 0.965 45 E CA -0.330 56.061 56.400 -0.016 0.000 0.789 45 E CB 1.728 31.412 29.700 -0.027 0.000 1.098 45 E HN 0.708 nan 8.360 nan 0.000 0.397 46 A N 4.573 127.095 122.820 -0.496 0.000 1.929 46 A HA -0.348 3.972 4.320 -0.000 0.000 0.221 46 A C 1.857 179.200 177.584 -0.401 0.000 1.211 46 A CA 1.885 53.516 52.037 -0.678 0.000 0.657 46 A CB -0.488 17.971 19.000 -0.901 0.000 0.827 46 A HN 0.702 nan 8.150 nan 0.000 0.462 47 R N -0.455 119.880 120.500 -0.274 0.000 2.117 47 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 47 R C 1.170 177.373 176.300 -0.161 0.000 1.143 47 R CA 1.433 57.418 56.100 -0.190 0.000 0.968 47 R CB -0.585 29.637 30.300 -0.130 0.000 0.863 47 R HN 0.574 nan 8.270 nan 0.000 0.444 48 N N 0.659 119.273 118.700 -0.142 0.000 2.467 48 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 48 N C 0.133 175.576 175.510 -0.111 0.000 1.106 48 N CA 0.616 53.609 53.050 -0.095 0.000 0.892 48 N CB 0.273 38.731 38.487 -0.048 0.000 0.969 48 N HN 0.196 nan 8.380 nan 0.000 0.454 49 L N 1.240 122.332 121.223 -0.219 0.000 2.276 49 L HA 0.239 4.579 4.340 -0.000 0.000 0.286 49 L C 1.235 177.867 176.870 -0.396 0.000 1.024 49 L CA -0.373 54.277 54.840 -0.316 0.000 0.826 49 L CB 1.523 43.248 42.059 -0.557 0.000 1.211 49 L HN -0.075 nan 8.230 nan 0.000 0.422 50 E N 3.765 123.863 120.200 -0.170 0.000 2.097 50 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 50 E C 1.613 178.184 176.600 -0.048 0.000 1.000 50 E CA 1.909 58.263 56.400 -0.077 0.000 0.804 50 E CB -0.010 29.711 29.700 0.035 0.000 0.740 50 E HN 0.818 nan 8.360 nan 0.000 0.454 51 W N 1.153 122.467 121.300 0.023 0.000 2.465 51 W HA 0.046 4.706 4.660 -0.000 0.000 0.268 51 W C 0.712 177.250 176.519 0.031 0.000 1.242 51 W CA 0.322 57.684 57.345 0.028 0.000 1.248 51 W CB -0.939 28.543 29.460 0.036 0.000 1.118 51 W HN -0.214 nan 8.180 nan 0.000 0.587 52 T N 2.797 117.022 114.554 -0.549 0.000 2.870 52 T HA -0.012 4.338 4.350 -0.000 0.000 0.300 52 T C 0.700 175.283 174.700 -0.195 0.000 0.989 52 T CA 0.116 61.913 62.100 -0.506 0.000 1.139 52 T CB 0.909 69.255 68.868 -0.870 0.000 0.920 52 T HN -0.095 nan 8.240 nan 0.000 0.537 53 D N 2.696 123.052 120.400 -0.073 0.000 2.221 53 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 53 D C 2.025 178.277 176.300 -0.080 0.000 0.982 53 D CA 1.332 55.309 54.000 -0.039 0.000 0.857 53 D CB 0.063 40.866 40.800 0.005 0.000 0.934 53 D HN 0.554 nan 8.370 nan 0.000 0.475 54 T N -0.011 114.462 114.554 -0.134 0.000 2.588 54 T HA -0.161 4.189 4.350 -0.000 0.000 0.261 54 T C 1.952 176.571 174.700 -0.135 0.000 1.069 54 T CA 1.838 63.852 62.100 -0.142 0.000 1.172 54 T CB -0.562 68.183 68.868 -0.205 0.000 0.863 54 T HN 0.195 nan 8.240 nan 0.000 0.408 55 A N 2.825 125.538 122.820 -0.178 0.000 1.869 55 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 55 A C 1.545 179.072 177.584 -0.095 0.000 1.203 55 A CA 1.755 53.705 52.037 -0.146 0.000 0.638 55 A CB -0.803 18.086 19.000 -0.185 0.000 0.831 55 A HN 0.730 nan 8.150 nan 0.000 0.450 56 R N 0.000 120.450 120.500 -0.084 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.073 56.100 -0.045 0.000 0.000 56 R CB 0.000 30.287 30.300 -0.022 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000