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 3cpw_1_T 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 0.000 176.280 176.300 -0.033 0.000 0.893 4 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 4 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 5 E N 0.697 120.873 120.200 -0.041 0.000 2.266 5 E HA 0.259 4.609 4.350 -0.000 0.000 0.268 5 E C -1.118 175.490 176.600 0.014 0.000 0.879 5 E CA -0.677 55.720 56.400 -0.006 0.000 0.762 5 E CB 2.071 31.762 29.700 -0.014 0.000 1.199 5 E HN 0.549 nan 8.360 nan 0.000 0.422 6 C N 4.770 124.103 119.300 0.055 0.000 2.657 6 C HA 0.056 4.516 4.460 -0.000 0.000 0.404 6 C C 1.046 176.065 174.990 0.050 0.000 1.369 6 C CA -0.299 58.772 59.018 0.089 0.000 1.665 6 C CB -0.868 26.967 27.740 0.159 0.000 2.453 6 C HN 0.741 nan 8.230 nan 0.000 0.599 7 D N 2.831 123.235 120.400 0.006 0.000 2.403 7 D HA -0.093 4.547 4.640 -0.000 0.000 0.227 7 D C 0.904 177.203 176.300 -0.001 0.000 0.995 7 D CA 1.353 55.337 54.000 -0.025 0.000 0.928 7 D CB 0.101 40.868 40.800 -0.056 0.000 0.887 7 D HN 0.907 nan 8.370 nan 0.000 0.529 8 Y N 0.140 120.395 120.300 -0.076 0.000 2.453 8 Y HA -0.050 4.500 4.550 -0.000 0.000 0.273 8 Y C 2.482 178.379 175.900 -0.005 0.000 1.130 8 Y CA 0.871 58.971 58.100 0.001 0.000 1.271 8 Y CB -0.404 38.153 38.460 0.163 0.000 1.253 8 Y HN 0.111 nan 8.280 nan 0.000 0.512 9 C N -0.426 118.966 119.300 0.153 0.000 2.512 9 C HA 0.552 5.012 4.460 -0.000 0.000 0.276 9 C C 2.013 176.977 174.990 -0.043 0.000 1.368 9 C CA 0.635 59.638 59.018 -0.025 0.000 1.755 9 C CB -0.214 27.625 27.740 0.166 0.000 2.008 9 C HN 0.968 nan 8.230 nan 0.000 0.511 10 G N 0.780 109.591 108.800 0.017 0.000 2.213 10 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 10 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 10 G C 0.327 175.245 174.900 0.030 0.000 0.992 10 G CA 0.791 45.891 45.100 0.000 0.000 0.632 10 G HN 1.120 nan 8.290 nan 0.000 0.511 11 T N -0.357 114.238 114.554 0.068 0.000 2.701 11 T HA 0.467 4.817 4.350 -0.000 0.000 0.303 11 T C -0.059 174.678 174.700 0.062 0.000 1.030 11 T CA 0.231 62.373 62.100 0.071 0.000 1.010 11 T CB 1.208 70.138 68.868 0.104 0.000 1.007 11 T HN 0.126 nan 8.240 nan 0.000 0.532 12 D N 0.429 120.860 120.400 0.052 0.000 2.302 12 D HA 0.289 4.929 4.640 -0.000 0.000 0.248 12 D C 0.045 176.378 176.300 0.056 0.000 1.094 12 D CA -0.145 53.880 54.000 0.041 0.000 0.897 12 D CB 0.974 41.791 40.800 0.030 0.000 1.200 12 D HN 0.481 nan 8.370 nan 0.000 0.429 13 I N 1.939 122.540 120.570 0.052 0.000 2.301 13 I HA -0.016 4.154 4.170 -0.000 0.000 0.292 13 I C 0.701 176.849 176.117 0.052 0.000 1.046 13 I CA -0.599 60.741 61.300 0.067 0.000 1.282 13 I CB 0.693 38.740 38.000 0.078 0.000 1.409 13 I HN 0.240 nan 8.210 nan 0.000 0.484 14 E N 10.890 131.122 120.200 0.053 0.000 2.606 14 E HA 0.012 4.362 4.350 -0.000 0.000 0.248 14 E C -2.108 174.516 176.600 0.041 0.000 1.005 14 E CA -1.066 55.359 56.400 0.042 0.000 0.946 14 E CB 0.307 30.032 29.700 0.041 0.000 0.928 14 E HN 0.225 nan 8.360 nan 0.000 0.494 15 P HA 0.029 nan 4.420 nan 0.000 0.265 15 P C 0.462 177.782 177.300 0.033 0.000 1.187 15 P CA 1.023 64.142 63.100 0.031 0.000 0.766 15 P CB 0.639 32.352 31.700 0.022 0.000 0.820 16 G N 0.960 109.782 108.800 0.037 0.000 2.149 16 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.235 16 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.235 16 G C 0.003 174.927 174.900 0.040 0.000 1.018 16 G CA 0.196 45.318 45.100 0.035 0.000 0.728 16 G HN 0.770 nan 8.290 nan 0.000 0.508 17 T N -1.398 113.187 114.554 0.052 0.000 2.762 17 T HA 0.901 5.251 4.350 -0.000 0.000 0.301 17 T C 0.555 175.304 174.700 0.082 0.000 1.299 17 T CA 0.869 63.005 62.100 0.059 0.000 1.005 17 T CB 1.746 70.647 68.868 0.055 0.000 1.377 17 T HN 2.165 nan 8.240 nan 0.000 0.504 18 G N 0.741 109.594 108.800 0.088 0.000 2.796 18 G HA2 0.116 4.076 3.960 -0.000 0.000 0.571 18 G HA3 0.116 4.076 3.960 -0.000 0.000 0.571 18 G C -0.694 174.280 174.900 0.123 0.000 1.370 18 G CA -0.329 44.844 45.100 0.122 0.000 0.856 18 G HN 0.935 nan 8.290 nan 0.000 0.538 19 T N 0.418 115.070 114.554 0.164 0.000 2.903 19 T HA 0.687 5.037 4.350 -0.000 0.000 0.299 19 T C -0.083 174.718 174.700 0.168 0.000 1.093 19 T CA -0.393 61.797 62.100 0.149 0.000 1.002 19 T CB 1.852 70.800 68.868 0.133 0.000 1.127 19 T HN 0.845 nan 8.240 nan 0.000 0.488 20 M N 3.304 122.949 119.600 0.075 0.000 2.125 20 M HA 0.553 5.033 4.480 -0.000 0.000 0.321 20 M C -1.786 174.551 176.300 0.061 0.000 0.983 20 M CA -0.888 54.362 55.300 -0.083 0.000 0.934 20 M CB 0.815 33.239 32.600 -0.293 0.000 1.542 20 M HN 0.661 nan 8.290 nan 0.000 0.424 21 F N 5.932 125.873 119.950 -0.015 0.000 2.411 21 F HA 0.498 5.025 4.527 -0.000 0.000 0.350 21 F C -1.066 174.675 175.800 -0.097 0.000 1.114 21 F CA -0.510 57.472 58.000 -0.029 0.000 1.135 21 F CB 0.942 39.975 39.000 0.055 0.000 1.120 21 F HN 0.257 nan 8.300 nan 0.000 0.495 22 V N 7.133 126.594 119.914 -0.755 0.000 2.334 22 V HA 0.179 4.299 4.120 -0.000 0.000 0.267 22 V C 0.521 176.090 176.094 -0.874 0.000 1.040 22 V CA -0.708 61.255 62.300 -0.561 0.000 0.866 22 V CB -0.104 31.532 31.823 -0.312 0.000 1.019 22 V HN 0.696 nan 8.190 nan 0.000 0.468 23 H N 3.064 121.807 119.070 -0.544 0.000 2.801 23 H HA 0.059 4.615 4.556 -0.000 0.000 0.377 23 H C 1.197 176.413 175.328 -0.187 0.000 1.304 23 H CA 0.209 56.071 56.048 -0.310 0.000 1.451 23 H CB 1.427 31.179 29.762 -0.017 0.000 1.474 23 H HN 0.531 nan 8.280 nan 0.000 0.620 24 K N 0.615 121.051 120.400 0.060 0.000 2.032 24 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 24 K C 1.208 177.822 176.600 0.024 0.000 1.048 24 K CA 2.136 58.441 56.287 0.029 0.000 0.927 24 K CB -0.132 32.405 32.500 0.063 0.000 0.712 24 K HN 0.645 nan 8.250 nan 0.000 0.441 25 D N -1.709 118.719 120.400 0.047 0.000 2.371 25 D HA -0.022 4.618 4.640 -0.000 0.000 0.221 25 D C 1.146 177.450 176.300 0.007 0.000 0.986 25 D CA 1.107 55.119 54.000 0.021 0.000 0.899 25 D CB 0.249 41.058 40.800 0.015 0.000 0.902 25 D HN 0.504 nan 8.370 nan 0.000 0.530 26 G N -0.572 108.233 108.800 0.008 0.000 2.253 26 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 26 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 26 G C 0.598 175.501 174.900 0.006 0.000 0.997 26 G CA 0.209 45.305 45.100 -0.007 0.000 0.640 26 G HN 0.779 nan 8.290 nan 0.000 0.496 27 A N -0.150 122.680 122.820 0.016 0.000 2.475 27 A HA 0.598 4.918 4.320 -0.000 0.000 0.239 27 A C 0.559 178.216 177.584 0.123 0.000 1.087 27 A CA 1.717 53.756 52.037 0.003 0.000 0.779 27 A CB 0.272 19.167 19.000 -0.176 0.000 1.036 27 A HN 0.956 nan 8.150 nan 0.000 0.506 28 T N 0.773 115.397 114.554 0.116 0.000 2.921 28 T HA 0.589 4.939 4.350 -0.000 0.000 0.297 28 T C -0.849 173.927 174.700 0.128 0.000 1.013 28 T CA -0.224 61.945 62.100 0.115 0.000 0.990 28 T CB 1.548 70.438 68.868 0.038 0.000 1.023 28 T HN 0.650 nan 8.240 nan 0.000 0.447 29 T N 3.045 117.657 114.554 0.097 0.000 2.847 29 T HA 0.358 4.708 4.350 -0.000 0.000 0.291 29 T C -0.874 173.662 174.700 -0.274 0.000 0.998 29 T CA -0.663 61.417 62.100 -0.032 0.000 0.967 29 T CB 0.398 69.290 68.868 0.040 0.000 0.954 29 T HN 0.495 nan 8.240 nan 0.000 0.441 30 H N 2.135 121.100 119.070 -0.175 0.000 2.652 30 H HA 0.453 5.009 4.556 -0.000 0.000 0.298 30 H C -0.580 174.641 175.328 -0.180 0.000 1.076 30 H CA -0.230 55.764 56.048 -0.090 0.000 1.360 30 H CB 0.103 29.853 29.762 -0.020 0.000 1.421 30 H HN 0.465 nan 8.280 nan 0.000 0.464 31 F N 1.104 121.147 119.950 0.155 0.000 2.425 31 F HA 0.166 4.693 4.527 -0.000 0.000 0.331 31 F C 1.277 177.145 175.800 0.114 0.000 1.085 31 F CA -0.807 57.266 58.000 0.121 0.000 1.028 31 F CB 1.120 40.146 39.000 0.044 0.000 1.177 31 F HN 0.685 nan 8.300 nan 0.000 0.487 32 C N -1.181 118.309 119.300 0.317 0.000 2.590 32 C HA 0.451 4.911 4.460 -0.000 0.000 0.272 32 C C 0.613 175.702 174.990 0.165 0.000 1.338 32 C CA 0.295 59.438 59.018 0.208 0.000 1.746 32 C CB -1.476 26.374 27.740 0.183 0.000 2.020 32 C HN 0.735 nan 8.230 nan 0.000 0.531 33 S N -0.158 115.643 115.700 0.169 0.000 2.643 33 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 33 S C 0.450 175.043 174.600 -0.011 0.000 1.166 33 S CA 0.385 58.629 58.200 0.073 0.000 0.815 33 S CB 0.876 64.114 63.200 0.063 0.000 1.139 33 S HN 0.719 nan 8.310 nan 0.000 0.472 34 S N 1.055 116.718 115.700 -0.062 0.000 2.368 34 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 34 S C 1.746 176.251 174.600 -0.159 0.000 1.029 34 S CA 1.206 59.322 58.200 -0.140 0.000 0.988 34 S CB -0.849 62.286 63.200 -0.109 0.000 0.838 34 S HN 0.827 nan 8.310 nan 0.000 0.462 35 K N 0.699 121.041 120.400 -0.097 0.000 2.034 35 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 35 K C 2.198 178.767 176.600 -0.053 0.000 1.051 35 K CA 2.063 58.298 56.287 -0.086 0.000 0.931 35 K CB -0.760 31.678 32.500 -0.105 0.000 0.715 35 K HN 0.517 nan 8.250 nan 0.000 0.446 36 C N 1.127 120.435 119.300 0.012 0.000 2.432 36 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 36 C C 2.383 177.068 174.990 -0.508 0.000 1.249 36 C CA 1.013 59.996 59.018 -0.059 0.000 1.725 36 C CB -0.858 27.040 27.740 0.263 0.000 2.028 36 C HN 0.599 nan 8.230 nan 0.000 0.477 37 E N 0.928 120.744 120.200 -0.640 0.000 2.070 37 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 37 E C 1.855 178.066 176.600 -0.648 0.000 1.004 37 E CA 1.252 56.960 56.400 -1.153 0.000 0.805 37 E CB -0.289 28.793 29.700 -1.030 0.000 0.744 37 E HN 0.618 nan 8.360 nan 0.000 0.451 38 N N 0.847 119.308 118.700 -0.400 0.000 2.188 38 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 38 N C 1.492 176.895 175.510 -0.180 0.000 1.018 38 N CA 1.030 53.929 53.050 -0.252 0.000 0.858 38 N CB -0.370 38.015 38.487 -0.171 0.000 0.989 38 N HN 0.145 nan 8.380 nan 0.000 0.426 39 N N 0.934 119.542 118.700 -0.154 0.000 2.188 39 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 39 N C 1.708 177.194 175.510 -0.039 0.000 1.018 39 N CA 1.158 54.199 53.050 -0.015 0.000 0.858 39 N CB -0.172 38.423 38.487 0.181 0.000 0.989 39 N HN 0.228 nan 8.380 nan 0.000 0.426 40 A N 0.848 123.515 122.820 -0.256 0.000 1.873 40 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 40 A C 1.602 179.163 177.584 -0.039 0.000 1.186 40 A CA 1.506 53.495 52.037 -0.081 0.000 0.616 40 A CB -0.469 18.452 19.000 -0.132 0.000 0.823 40 A HN 0.146 nan 8.150 nan 0.000 0.442 41 D N -0.104 120.207 120.400 -0.147 0.000 2.311 41 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 41 D C 1.491 177.758 176.300 -0.054 0.000 0.972 41 D CA 0.764 54.690 54.000 -0.123 0.000 0.887 41 D CB -0.157 40.533 40.800 -0.184 0.000 0.915 41 D HN 0.456 nan 8.370 nan 0.000 0.497 42 L N -0.606 120.600 121.223 -0.028 0.000 2.591 42 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 42 L C 1.502 178.392 176.870 0.034 0.000 1.133 42 L CA 0.302 55.145 54.840 0.004 0.000 0.880 42 L CB -0.012 42.058 42.059 0.019 0.000 1.033 42 L HN 0.072 nan 8.230 nan 0.000 0.450 43 G N 0.640 109.470 108.800 0.049 0.000 2.143 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 43 G C 0.303 175.260 174.900 0.093 0.000 0.981 43 G CA -0.182 44.960 45.100 0.069 0.000 0.665 43 G HN 0.358 nan 8.290 nan 0.000 0.528 44 R N 0.525 121.102 120.500 0.128 0.000 2.441 44 R HA 0.485 4.825 4.340 -0.000 0.000 0.284 44 R C -0.006 176.408 176.300 0.189 0.000 1.070 44 R CA -0.216 55.972 56.100 0.147 0.000 1.047 44 R CB 0.756 31.166 30.300 0.183 0.000 1.016 44 R HN 0.444 nan 8.270 nan 0.000 0.477 45 E N 1.399 121.644 120.200 0.075 0.000 2.134 45 E HA 0.168 4.518 4.350 -0.000 0.000 0.278 45 E C 0.373 176.861 176.600 -0.187 0.000 0.959 45 E CA -0.372 56.013 56.400 -0.024 0.000 0.783 45 E CB 1.752 31.431 29.700 -0.036 0.000 1.095 45 E HN 0.714 nan 8.360 nan 0.000 0.399 46 A N 4.422 126.936 122.820 -0.511 0.000 2.009 46 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 46 A C 1.873 179.202 177.584 -0.426 0.000 1.175 46 A CA 1.578 53.186 52.037 -0.715 0.000 0.651 46 A CB -0.405 17.953 19.000 -1.070 0.000 0.815 46 A HN 0.612 nan 8.150 nan 0.000 0.459 47 R N -0.325 120.003 120.500 -0.287 0.000 2.152 47 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 47 R C 0.761 176.962 176.300 -0.165 0.000 1.117 47 R CA 1.284 57.264 56.100 -0.200 0.000 0.981 47 R CB -0.445 29.773 30.300 -0.138 0.000 0.870 47 R HN 0.566 nan 8.270 nan 0.000 0.451 48 N N 0.675 119.287 118.700 -0.146 0.000 2.336 48 N HA 0.064 4.804 4.740 -0.000 0.000 0.189 48 N C 0.059 175.505 175.510 -0.107 0.000 1.113 48 N CA 0.384 53.377 53.050 -0.096 0.000 0.858 48 N CB 0.535 38.991 38.487 -0.051 0.000 0.970 48 N HN 0.165 nan 8.380 nan 0.000 0.471 49 L N 1.457 122.554 121.223 -0.209 0.000 2.264 49 L HA 0.225 4.565 4.340 -0.000 0.000 0.287 49 L C 1.275 177.919 176.870 -0.378 0.000 1.039 49 L CA -0.267 54.400 54.840 -0.289 0.000 0.829 49 L CB 1.321 43.080 42.059 -0.501 0.000 1.211 49 L HN -0.074 nan 8.230 nan 0.000 0.427 50 E N 3.667 123.776 120.200 -0.151 0.000 2.171 50 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 50 E C 1.491 178.066 176.600 -0.042 0.000 0.997 50 E CA 1.746 58.103 56.400 -0.071 0.000 0.810 50 E CB 0.040 29.761 29.700 0.035 0.000 0.738 50 E HN 0.791 nan 8.360 nan 0.000 0.467 51 W N 1.019 122.333 121.300 0.023 0.000 2.699 51 W HA 0.083 4.743 4.660 -0.000 0.000 0.249 51 W C 0.091 176.628 176.519 0.030 0.000 1.280 51 W CA 0.188 57.550 57.345 0.028 0.000 1.345 51 W CB -0.842 28.640 29.460 0.036 0.000 1.128 51 W HN -0.271 nan 8.180 nan 0.000 0.642 52 T N 3.276 117.491 114.554 -0.565 0.000 2.814 52 T HA -0.020 4.330 4.350 -0.000 0.000 0.297 52 T C 0.743 175.321 174.700 -0.204 0.000 0.956 52 T CA 0.093 61.891 62.100 -0.504 0.000 1.123 52 T CB 1.282 69.705 68.868 -0.741 0.000 0.902 52 T HN -0.113 nan 8.240 nan 0.000 0.528 53 D N 2.604 122.950 120.400 -0.090 0.000 2.116 53 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 53 D C 2.175 178.422 176.300 -0.089 0.000 0.998 53 D CA 1.529 55.499 54.000 -0.048 0.000 0.836 53 D CB -0.278 40.517 40.800 -0.009 0.000 0.951 53 D HN 0.529 nan 8.370 nan 0.000 0.449 54 T N 0.423 114.897 114.554 -0.133 0.000 2.597 54 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 54 T C 1.960 176.576 174.700 -0.140 0.000 1.053 54 T CA 2.188 64.202 62.100 -0.143 0.000 1.165 54 T CB -0.593 68.152 68.868 -0.205 0.000 0.863 54 T HN 0.255 nan 8.240 nan 0.000 0.427 55 A N 1.965 124.675 122.820 -0.183 0.000 1.917 55 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 55 A C 1.633 179.158 177.584 -0.099 0.000 1.182 55 A CA 1.216 53.161 52.037 -0.152 0.000 0.633 55 A CB -0.459 18.425 19.000 -0.194 0.000 0.819 55 A HN 0.463 nan 8.150 nan 0.000 0.448 56 R N 0.000 120.448 120.500 -0.086 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.026 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000