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 2j34_1_B DATA FIRST_RESID -1 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 -1 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.595 176.600 -0.009 0.000 0.988 -1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 -1 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 0 L N -0.509 120.710 121.223 -0.006 0.000 5.704 0 L HA -0.445 3.895 4.340 -0.000 0.000 0.053 0 L C 2.069 178.936 176.870 -0.005 0.000 2.571 0 L CA 1.746 56.583 54.840 -0.005 0.000 1.641 0 L CB -1.841 40.212 42.059 -0.011 0.000 2.792 0 L HN 0.946 nan 8.230 nan 0.000 0.961 1 c N -0.094 118.500 118.600 -0.010 0.000 2.422 1 c HA -0.070 4.500 4.570 -0.000 0.000 0.286 1 c C 2.684 176.771 174.090 -0.005 0.000 1.412 1 c CA 1.142 57.468 56.329 -0.005 0.000 1.786 1 c CB -1.030 41.473 42.510 -0.011 0.000 1.835 1 c HN 0.599 nan 8.230 nan 0.000 0.533 2 S N 0.037 115.732 115.700 -0.009 0.000 2.496 2 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 2 S C 0.452 175.049 174.600 -0.004 0.000 0.996 2 S CA 0.237 58.432 58.200 -0.007 0.000 0.927 2 S CB -0.138 63.055 63.200 -0.011 0.000 0.774 2 S HN 0.535 nan 8.310 nan 0.000 0.524 3 L N 2.703 123.925 121.223 -0.003 0.000 2.272 3 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 3 L C -0.366 176.504 176.870 -0.000 0.000 1.045 3 L CA 0.023 54.862 54.840 -0.002 0.000 0.842 3 L CB -0.128 41.929 42.059 -0.002 0.000 1.224 3 L HN -0.038 nan 8.230 nan 0.000 0.430 4 D N 3.516 123.916 120.400 -0.000 0.000 2.708 4 D HA -0.300 4.340 4.640 -0.000 0.000 0.236 4 D C 0.682 176.983 176.300 0.002 0.000 1.146 4 D CA 1.441 55.441 54.000 0.000 0.000 0.662 4 D CB -1.013 39.787 40.800 -0.001 0.000 1.059 4 D HN 0.963 nan 8.370 nan 0.000 0.428 5 N N -1.069 117.634 118.700 0.005 0.000 2.741 5 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 5 N C 0.944 176.461 175.510 0.012 0.000 1.115 5 N CA 2.296 55.352 53.050 0.011 0.000 0.724 5 N CB -1.266 37.227 38.487 0.010 0.000 1.090 5 N HN 1.137 nan 8.380 nan 0.000 0.558 6 G N -0.196 108.609 108.800 0.008 0.000 2.187 6 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 6 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 6 G C 0.477 175.381 174.900 0.007 0.000 1.000 6 G CA 1.112 46.217 45.100 0.009 0.000 0.718 6 G HN 1.013 nan 8.290 nan 0.000 0.519 7 D N -3.015 117.386 120.400 0.002 0.000 3.006 7 D HA -0.202 4.438 4.640 -0.000 0.000 0.205 7 D C 0.885 177.180 176.300 -0.008 0.000 1.075 7 D CA 1.273 55.271 54.000 -0.003 0.000 1.000 7 D CB -1.747 39.053 40.800 -0.001 0.000 1.097 7 D HN 0.881 nan 8.370 nan 0.000 0.426 8 c N 0.423 119.019 118.600 -0.006 0.000 2.652 8 c HA 0.220 4.790 4.570 -0.000 0.000 0.412 8 c C 1.928 175.994 174.090 -0.041 0.000 1.294 8 c CA -0.636 55.682 56.329 -0.018 0.000 2.127 8 c CB 0.823 43.332 42.510 -0.001 0.000 2.691 8 c HN 0.228 nan 8.230 nan 0.000 0.615 9 D N -0.207 120.150 120.400 -0.072 0.000 2.149 9 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 9 D C 1.576 177.786 176.300 -0.151 0.000 0.972 9 D CA 1.495 55.432 54.000 -0.104 0.000 0.835 9 D CB 0.303 41.024 40.800 -0.132 0.000 0.966 9 D HN 0.721 nan 8.370 nan 0.000 0.476 10 Q N -1.410 118.269 119.800 -0.201 0.000 2.964 10 Q HA 0.246 4.586 4.340 -0.000 0.000 0.209 10 Q C -0.437 175.498 176.000 -0.108 0.000 1.114 10 Q CA -0.706 54.918 55.803 -0.297 0.000 0.368 10 Q CB 0.229 28.556 28.738 -0.685 0.000 5.277 10 Q HN -0.036 nan 8.270 nan 0.000 0.295 11 F N 1.136 121.061 119.950 -0.041 0.000 2.484 11 F HA 0.262 4.789 4.527 0.000 0.000 0.360 11 F C 0.234 176.041 175.800 0.012 0.000 1.101 11 F CA -1.250 56.745 58.000 -0.009 0.000 1.251 11 F CB 0.350 39.351 39.000 0.002 0.000 1.132 11 F HN 0.228 nan 8.300 nan 0.000 0.570 12 c N 5.055 123.789 118.600 0.224 0.000 2.408 12 c HA 0.568 5.138 4.570 -0.000 0.000 0.321 12 c C -0.900 173.284 174.090 0.157 0.000 1.245 12 c CA -0.311 56.103 56.329 0.143 0.000 1.523 12 c CB 0.463 43.020 42.510 0.078 0.000 2.178 12 c HN 0.894 nan 8.230 nan 0.000 0.488 13 H N 3.275 122.374 119.070 0.049 0.000 2.771 13 H HA 0.417 4.972 4.556 -0.000 0.000 0.361 13 H C -1.039 174.301 175.328 0.020 0.000 1.108 13 H CA -0.176 55.890 56.048 0.029 0.000 1.201 13 H CB 1.799 31.578 29.762 0.030 0.000 1.681 13 H HN 0.771 nan 8.280 nan 0.000 0.534 14 E N 3.474 123.472 120.200 -0.337 0.000 2.146 14 E HA 0.225 4.575 4.350 -0.000 0.000 0.282 14 E C -0.714 175.854 176.600 -0.054 0.000 0.989 14 E CA -0.407 55.913 56.400 -0.134 0.000 0.799 14 E CB 1.555 31.175 29.700 -0.134 0.000 1.088 14 E HN 0.457 nan 8.360 nan 0.000 0.397 15 E N 3.017 123.271 120.200 0.090 0.000 2.216 15 E HA 0.114 4.464 4.350 -0.000 0.000 0.260 15 E C -1.030 175.603 176.600 0.055 0.000 0.880 15 E CA -0.586 55.882 56.400 0.113 0.000 0.765 15 E CB 1.445 31.241 29.700 0.161 0.000 1.174 15 E HN 0.385 nan 8.360 nan 0.000 0.417 16 Q N 2.870 122.692 119.800 0.037 0.000 2.447 16 Q HA -0.312 4.028 4.340 -0.000 0.000 0.348 16 Q C -0.083 175.927 176.000 0.016 0.000 1.421 16 Q CA 0.356 56.172 55.803 0.023 0.000 0.978 16 Q CB -1.227 27.525 28.738 0.025 0.000 1.191 16 Q HN 0.758 nan 8.270 nan 0.000 0.371 17 N N -0.710 117.994 118.700 0.008 0.000 2.725 17 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 17 N C -1.382 174.134 175.510 0.009 0.000 1.103 17 N CA 1.495 54.547 53.050 0.004 0.000 0.707 17 N CB -0.497 37.992 38.487 0.003 0.000 1.043 17 N HN 0.548 nan 8.380 nan 0.000 0.553 18 S N -0.895 114.814 115.700 0.016 0.000 2.536 18 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 18 S C -0.454 174.166 174.600 0.033 0.000 1.134 18 S CA -0.512 57.702 58.200 0.022 0.000 0.897 18 S CB 1.929 65.144 63.200 0.026 0.000 1.094 18 S HN 0.064 nan 8.310 nan 0.000 0.473 19 V N 4.110 124.042 119.914 0.031 0.000 2.583 19 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 19 V C -0.318 175.812 176.094 0.060 0.000 1.051 19 V CA -0.218 62.107 62.300 0.042 0.000 1.010 19 V CB 1.362 33.202 31.823 0.029 0.000 0.988 19 V HN 0.677 nan 8.190 nan 0.000 0.478 20 V N 4.427 124.398 119.914 0.095 0.000 2.444 20 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 20 V C -0.116 176.037 176.094 0.099 0.000 1.022 20 V CA -0.565 61.790 62.300 0.091 0.000 0.850 20 V CB 1.563 33.444 31.823 0.097 0.000 0.992 20 V HN 0.978 nan 8.190 nan 0.000 0.426 21 c N 3.832 122.470 118.600 0.064 0.000 2.364 21 c HA 0.919 5.489 4.570 -0.000 0.000 0.356 21 c C 0.745 174.867 174.090 0.053 0.000 1.201 21 c CA -0.300 56.063 56.329 0.057 0.000 2.227 21 c CB 1.058 43.579 42.510 0.018 0.000 2.387 21 c HN 1.058 nan 8.230 nan 0.000 0.546 22 S N 0.276 116.010 115.700 0.057 0.000 2.688 22 S HA 0.826 5.296 4.470 -0.000 0.000 0.275 22 S C -1.190 173.325 174.600 -0.141 0.000 1.175 22 S CA -0.637 57.591 58.200 0.047 0.000 0.818 22 S CB 0.807 64.109 63.200 0.170 0.000 1.157 22 S HN 0.817 nan 8.310 nan 0.000 0.482 23 c N 0.832 119.327 118.600 -0.175 0.000 2.889 23 c HA 0.956 5.526 4.570 -0.000 0.000 0.307 23 c C 0.989 174.885 174.090 -0.324 0.000 1.251 23 c CA -0.429 55.635 56.329 -0.441 0.000 1.593 23 c CB 1.071 43.464 42.510 -0.195 0.000 2.104 23 c HN 1.252 nan 8.230 nan 0.000 0.476 24 A N 1.185 123.727 122.820 -0.463 0.000 2.429 24 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 24 A C 0.390 178.086 177.584 0.188 0.000 1.088 24 A CA 0.038 52.084 52.037 0.014 0.000 0.784 24 A CB 0.131 19.131 19.000 0.000 0.000 1.038 24 A HN 0.914 nan 8.150 nan 0.000 0.501 25 R N -0.212 120.412 120.500 0.208 0.000 2.489 25 R HA 0.374 4.713 4.340 -0.000 0.000 0.287 25 R C 1.159 177.561 176.300 0.170 0.000 1.053 25 R CA 1.427 57.625 56.100 0.163 0.000 1.036 25 R CB -0.086 30.288 30.300 0.123 0.000 0.966 25 R HN 1.695 nan 8.270 nan 0.000 0.432 26 G N 2.259 111.119 108.800 0.099 0.000 2.176 26 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.232 26 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.232 26 G C -0.838 173.969 174.900 -0.155 0.000 0.986 26 G CA -0.067 45.021 45.100 -0.020 0.000 0.643 26 G HN 0.555 nan 8.290 nan 0.000 0.522 27 Y N 0.723 121.010 120.300 -0.021 0.000 2.524 27 Y HA 0.673 5.223 4.550 -0.000 0.000 0.344 27 Y C 0.680 176.560 175.900 -0.033 0.000 1.012 27 Y CA -0.093 57.983 58.100 -0.039 0.000 1.068 27 Y CB 2.252 40.669 38.460 -0.072 0.000 1.249 27 Y HN 0.304 nan 8.280 nan 0.000 0.468 28 T N -0.046 114.581 114.554 0.121 0.000 2.887 28 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 28 T C -1.008 173.725 174.700 0.056 0.000 1.021 28 T CA -0.886 61.254 62.100 0.066 0.000 1.000 28 T CB 1.554 70.441 68.868 0.031 0.000 1.034 28 T HN 0.452 nan 8.240 nan 0.000 0.467 29 L N 2.899 124.140 121.223 0.031 0.000 2.455 29 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 29 L C 0.783 177.661 176.870 0.013 0.000 1.174 29 L CA 0.220 55.068 54.840 0.013 0.000 0.869 29 L CB -0.281 41.782 42.059 0.007 0.000 1.130 29 L HN 1.041 nan 8.230 nan 0.000 0.474 30 A N 3.618 126.444 122.820 0.009 0.000 2.366 30 A HA 0.138 4.458 4.320 -0.000 0.000 0.250 30 A C 1.027 178.613 177.584 0.005 0.000 1.099 30 A CA -0.008 52.033 52.037 0.007 0.000 0.794 30 A CB 0.011 19.014 19.000 0.005 0.000 1.056 30 A HN 0.863 nan 8.150 nan 0.000 0.499 31 D N 0.434 120.836 120.400 0.004 0.000 2.190 31 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 31 D C 1.427 177.728 176.300 0.003 0.000 0.992 31 D CA 1.961 55.963 54.000 0.003 0.000 0.854 31 D CB -0.236 40.565 40.800 0.002 0.000 0.936 31 D HN 0.741 nan 8.370 nan 0.000 0.462 32 N N 0.021 118.722 118.700 0.001 0.000 2.571 32 N HA -0.019 4.721 4.740 -0.000 0.000 0.189 32 N C 1.359 176.870 175.510 0.002 0.000 1.154 32 N CA 1.096 54.146 53.050 0.001 0.000 0.907 32 N CB -0.404 38.083 38.487 -0.001 0.000 0.977 32 N HN 0.160 nan 8.380 nan 0.000 0.449 33 G N -0.330 108.472 108.800 0.002 0.000 2.168 33 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 33 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 33 G C 0.745 175.645 174.900 0.000 0.000 0.997 33 G CA 1.001 46.103 45.100 0.004 0.000 0.708 33 G HN 0.555 nan 8.290 nan 0.000 0.520 34 K N -0.788 119.608 120.400 -0.006 0.000 2.485 34 K HA 0.553 4.873 4.320 -0.000 0.000 0.200 34 K C 1.451 178.033 176.600 -0.030 0.000 1.344 34 K CA 0.378 56.657 56.287 -0.014 0.000 0.948 34 K CB 0.476 32.970 32.500 -0.010 0.000 1.454 34 K HN 0.522 nan 8.250 nan 0.000 0.502 35 A N 1.118 123.925 122.820 -0.023 0.000 2.332 35 A HA 0.355 4.675 4.320 -0.000 0.000 0.258 35 A C -0.319 177.249 177.584 -0.028 0.000 1.087 35 A CA -0.185 51.836 52.037 -0.028 0.000 0.802 35 A CB 0.285 19.278 19.000 -0.012 0.000 1.042 35 A HN 0.400 nan 8.150 nan 0.000 0.489 36 c N 1.700 120.279 118.600 -0.035 0.000 2.319 36 c HA 0.587 5.157 4.570 -0.000 0.000 0.323 36 c C -0.075 174.111 174.090 0.160 0.000 1.277 36 c CA -0.323 56.007 56.329 0.002 0.000 1.517 36 c CB -0.747 41.645 42.510 -0.197 0.000 2.206 36 c HN 0.634 nan 8.230 nan 0.000 0.486 37 I N 5.342 126.021 120.570 0.181 0.000 2.378 37 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 37 I C -2.295 173.859 176.117 0.062 0.000 0.992 37 I CA -1.986 59.392 61.300 0.129 0.000 1.154 37 I CB 1.551 39.576 38.000 0.042 0.000 1.315 37 I HN 0.318 nan 8.210 nan 0.000 0.448 38 P HA 0.098 nan 4.420 nan 0.000 0.267 38 P C 0.462 177.623 177.300 -0.232 0.000 1.205 38 P CA -0.032 62.813 63.100 -0.424 0.000 0.765 38 P CB 0.684 32.151 31.700 -0.389 0.000 0.828 39 T N 0.900 115.315 114.554 -0.231 0.000 2.857 39 T HA 0.109 4.459 4.350 -0.000 0.000 0.266 39 T C 1.011 175.645 174.700 -0.111 0.000 1.048 39 T CA 1.481 63.505 62.100 -0.125 0.000 1.139 39 T CB -0.202 68.610 68.868 -0.093 0.000 0.874 39 T HN 0.641 nan 8.240 nan 0.000 0.455 40 G N 0.582 109.300 108.800 -0.137 0.000 2.827 40 G HA2 0.585 4.545 3.960 -0.000 0.000 0.296 40 G HA3 0.585 4.545 3.960 -0.000 0.000 0.296 40 G C -3.035 171.791 174.900 -0.124 0.000 1.362 40 G CA -1.159 43.881 45.100 -0.100 0.000 0.809 40 G HN -0.043 nan 8.290 nan 0.000 0.522 41 P HA 0.334 nan 4.420 nan 0.000 0.269 41 P C -1.076 176.174 177.300 -0.084 0.000 1.215 41 P CA 0.191 63.193 63.100 -0.164 0.000 0.780 41 P CB 0.019 31.686 31.700 -0.056 0.000 0.898 42 Y N -1.275 118.994 120.300 -0.051 0.000 3.001 42 Y HA -0.176 4.374 4.550 0.000 0.000 0.199 42 Y C -1.322 174.542 175.900 -0.059 0.000 1.320 42 Y CA -0.512 57.564 58.100 -0.041 0.000 0.974 42 Y CB -2.590 35.856 38.460 -0.024 0.000 1.291 42 Y HN 0.378 nan 8.280 nan 0.000 0.465 43 P HA 0.234 nan 4.420 nan 0.000 0.272 43 P C 0.476 177.797 177.300 0.034 0.000 1.230 43 P CA -0.146 62.875 63.100 -0.131 0.000 0.788 43 P CB 0.731 32.187 31.700 -0.405 0.000 0.949 44 C N -0.649 118.710 119.300 0.098 0.000 2.679 44 C HA 0.526 4.986 4.460 -0.000 0.000 0.417 44 C C 1.646 176.763 174.990 0.212 0.000 1.302 44 C CA 0.529 59.647 59.018 0.165 0.000 1.973 44 C CB -1.049 26.797 27.740 0.177 0.000 2.715 44 C HN 1.022 nan 8.230 nan 0.000 0.628 45 G N 1.834 110.718 108.800 0.141 0.000 2.184 45 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.264 45 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.264 45 G C -0.111 174.850 174.900 0.102 0.000 0.975 45 G CA 0.513 45.681 45.100 0.112 0.000 0.642 45 G HN 0.865 nan 8.290 nan 0.000 0.536 46 K N 0.982 121.450 120.400 0.114 0.000 2.206 46 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 46 K C 0.669 177.316 176.600 0.079 0.000 0.967 46 K CA -0.488 55.853 56.287 0.090 0.000 0.844 46 K CB 1.308 33.859 32.500 0.085 0.000 1.099 46 K HN 0.524 nan 8.250 nan 0.000 0.441 47 Q N 0.932 120.769 119.800 0.061 0.000 2.392 47 Q HA 0.070 4.410 4.340 -0.000 0.000 0.262 47 Q C 0.197 176.238 176.000 0.069 0.000 1.003 47 Q CA 0.220 56.059 55.803 0.059 0.000 0.888 47 Q CB 0.381 29.144 28.738 0.042 0.000 1.260 47 Q HN 0.574 nan 8.270 nan 0.000 0.435 48 T N -0.725 113.882 114.554 0.089 0.000 2.856 48 T HA 0.433 4.783 4.350 -0.000 0.000 0.292 48 T C 0.481 175.229 174.700 0.080 0.000 0.980 48 T CA -0.649 61.524 62.100 0.122 0.000 1.091 48 T CB 0.457 69.442 68.868 0.195 0.000 0.936 48 T HN 0.549 nan 8.240 nan 0.000 0.503 49 L N 0.465 121.726 121.223 0.063 0.000 2.966 49 L HA 0.549 4.889 4.340 -0.000 0.000 0.262 49 L C 0.638 177.530 176.870 0.037 0.000 1.165 49 L CA -0.203 54.660 54.840 0.038 0.000 0.978 49 L CB 0.217 42.285 42.059 0.015 0.000 1.337 49 L HN 0.770 nan 8.230 nan 0.000 0.563 50 E N 0.000 120.236 120.200 0.061 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.432 56.400 0.054 0.000 0.976 50 E CB 0.000 29.711 29.700 0.018 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440