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 2j38_1_B DATA FIRST_RESID -1 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE L 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 0.000 176.594 176.600 -0.010 0.000 0.988 -1 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 -1 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 0 L N -0.650 120.568 121.223 -0.009 0.000 5.531 0 L HA -0.433 3.907 4.340 -0.000 0.000 0.053 0 L C 2.078 178.944 176.870 -0.006 0.000 2.831 0 L CA 1.714 56.549 54.840 -0.009 0.000 1.552 0 L CB -1.865 40.185 42.059 -0.016 0.000 2.889 0 L HN 0.945 nan 8.230 nan 0.000 0.964 1 c N -0.083 118.511 118.600 -0.011 0.000 2.437 1 c HA -0.056 4.514 4.570 -0.000 0.000 0.283 1 c C 2.607 176.695 174.090 -0.002 0.000 1.424 1 c CA 1.196 57.523 56.329 -0.003 0.000 1.782 1 c CB -0.946 41.560 42.510 -0.007 0.000 1.833 1 c HN 0.579 nan 8.230 nan 0.000 0.532 2 S N -0.209 115.487 115.700 -0.007 0.000 2.528 2 S HA 0.133 4.603 4.470 -0.000 0.000 0.219 2 S C 0.330 174.928 174.600 -0.003 0.000 0.985 2 S CA 0.061 58.258 58.200 -0.006 0.000 0.914 2 S CB -0.071 63.123 63.200 -0.009 0.000 0.776 2 S HN 0.495 nan 8.310 nan 0.000 0.526 3 L N 2.801 124.022 121.223 -0.003 0.000 2.272 3 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 3 L C -0.295 176.574 176.870 -0.001 0.000 1.045 3 L CA 0.007 54.846 54.840 -0.002 0.000 0.842 3 L CB 0.011 42.068 42.059 -0.003 0.000 1.224 3 L HN -0.018 nan 8.230 nan 0.000 0.430 4 D N 3.674 124.074 120.400 -0.001 0.000 2.692 4 D HA -0.309 4.331 4.640 -0.000 0.000 0.233 4 D C 0.685 176.986 176.300 0.001 0.000 1.172 4 D CA 1.462 55.461 54.000 -0.001 0.000 0.636 4 D CB -0.853 39.945 40.800 -0.002 0.000 1.028 4 D HN 0.918 nan 8.370 nan 0.000 0.419 5 N N -1.132 117.571 118.700 0.004 0.000 2.741 5 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 5 N C 0.990 176.507 175.510 0.011 0.000 1.112 5 N CA 2.248 55.304 53.050 0.010 0.000 0.750 5 N CB -1.269 37.222 38.487 0.008 0.000 1.119 5 N HN 1.090 nan 8.380 nan 0.000 0.561 6 G N -0.153 108.651 108.800 0.007 0.000 2.166 6 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 6 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 6 G C 0.453 175.356 174.900 0.005 0.000 0.986 6 G CA 1.112 46.217 45.100 0.008 0.000 0.683 6 G HN 1.068 nan 8.290 nan 0.000 0.527 7 D N -2.754 117.646 120.400 0.000 0.000 3.028 7 D HA -0.202 4.438 4.640 -0.000 0.000 0.207 7 D C 0.868 177.162 176.300 -0.010 0.000 1.100 7 D CA 1.303 55.300 54.000 -0.005 0.000 0.995 7 D CB -1.739 39.059 40.800 -0.003 0.000 1.108 7 D HN 0.884 nan 8.370 nan 0.000 0.421 8 c N 0.095 118.689 118.600 -0.009 0.000 2.604 8 c HA 0.265 4.835 4.570 -0.000 0.000 0.396 8 c C 1.937 175.999 174.090 -0.048 0.000 1.282 8 c CA -0.590 55.726 56.329 -0.022 0.000 2.292 8 c CB 0.853 43.359 42.510 -0.005 0.000 2.633 8 c HN 0.243 nan 8.230 nan 0.000 0.620 9 D N -0.548 119.802 120.400 -0.083 0.000 2.162 9 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 9 D C 1.623 177.822 176.300 -0.170 0.000 0.964 9 D CA 1.400 55.329 54.000 -0.119 0.000 0.847 9 D CB 0.263 40.975 40.800 -0.147 0.000 0.988 9 D HN 0.688 nan 8.370 nan 0.000 0.480 10 Q N -1.227 118.435 119.800 -0.229 0.000 3.046 10 Q HA 0.261 4.601 4.340 -0.000 0.000 0.211 10 Q C -0.393 175.526 176.000 -0.135 0.000 1.153 10 Q CA -0.687 54.914 55.803 -0.336 0.000 0.326 10 Q CB 0.185 28.475 28.738 -0.748 0.000 5.660 10 Q HN -0.018 nan 8.270 nan 0.000 0.312 11 F N 0.891 120.818 119.950 -0.038 0.000 2.471 11 F HA 0.258 4.785 4.527 0.000 0.000 0.353 11 F C 0.219 176.027 175.800 0.013 0.000 1.113 11 F CA -1.261 56.735 58.000 -0.007 0.000 1.262 11 F CB 0.359 39.359 39.000 0.001 0.000 1.146 11 F HN 0.224 nan 8.300 nan 0.000 0.578 12 c N 4.764 123.503 118.600 0.232 0.000 2.498 12 c HA 0.610 5.180 4.570 -0.000 0.000 0.316 12 c C -0.973 173.225 174.090 0.181 0.000 1.209 12 c CA -0.273 56.147 56.329 0.152 0.000 1.518 12 c CB 0.645 43.205 42.510 0.085 0.000 2.147 12 c HN 0.915 nan 8.230 nan 0.000 0.483 13 H N 3.075 122.175 119.070 0.049 0.000 2.865 13 H HA 0.397 4.953 4.556 -0.000 0.000 0.362 13 H C -1.195 174.145 175.328 0.020 0.000 1.114 13 H CA -0.200 55.866 56.048 0.030 0.000 1.208 13 H CB 1.890 31.670 29.762 0.030 0.000 1.727 13 H HN 0.784 nan 8.280 nan 0.000 0.534 14 E N 3.332 123.285 120.200 -0.412 0.000 2.146 14 E HA 0.223 4.573 4.350 -0.000 0.000 0.282 14 E C -0.750 175.745 176.600 -0.174 0.000 0.989 14 E CA -0.473 55.804 56.400 -0.206 0.000 0.799 14 E CB 1.691 31.289 29.700 -0.170 0.000 1.088 14 E HN 0.435 nan 8.360 nan 0.000 0.397 15 E N 3.363 123.572 120.200 0.014 0.000 2.267 15 E HA 0.113 4.463 4.350 -0.000 0.000 0.248 15 E C -1.125 175.493 176.600 0.030 0.000 0.899 15 E CA -0.500 55.939 56.400 0.064 0.000 0.764 15 E CB 1.139 30.923 29.700 0.139 0.000 1.227 15 E HN 0.416 nan 8.360 nan 0.000 0.421 16 Q N 2.568 122.375 119.800 0.011 0.000 2.455 16 Q HA -0.296 4.044 4.340 -0.000 0.000 0.343 16 Q C -0.138 175.864 176.000 0.004 0.000 1.458 16 Q CA 0.565 56.373 55.803 0.008 0.000 0.923 16 Q CB -1.478 27.270 28.738 0.016 0.000 1.149 16 Q HN 0.843 nan 8.270 nan 0.000 0.357 17 N N -0.832 117.864 118.700 -0.006 0.000 2.735 17 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 17 N C -1.371 174.139 175.510 -0.001 0.000 1.083 17 N CA 1.006 54.053 53.050 -0.006 0.000 0.703 17 N CB -0.407 38.078 38.487 -0.003 0.000 1.005 17 N HN 0.502 nan 8.380 nan 0.000 0.550 18 S N -0.292 115.409 115.700 0.002 0.000 2.562 18 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 18 S C -0.460 174.151 174.600 0.019 0.000 1.160 18 S CA -0.538 57.669 58.200 0.012 0.000 0.933 18 S CB 1.871 65.082 63.200 0.019 0.000 1.100 18 S HN 0.120 nan 8.310 nan 0.000 0.468 19 V N 4.608 124.534 119.914 0.020 0.000 2.555 19 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 19 V C -0.203 175.922 176.094 0.052 0.000 1.044 19 V CA -0.041 62.278 62.300 0.031 0.000 1.026 19 V CB 1.278 33.114 31.823 0.022 0.000 0.981 19 V HN 0.664 nan 8.190 nan 0.000 0.480 20 V N 5.101 125.067 119.914 0.088 0.000 2.407 20 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 20 V C -0.040 176.116 176.094 0.104 0.000 1.018 20 V CA -0.579 61.778 62.300 0.096 0.000 0.842 20 V CB 1.506 33.401 31.823 0.120 0.000 0.996 20 V HN 0.978 nan 8.190 nan 0.000 0.426 21 c N 4.056 122.697 118.600 0.068 0.000 2.398 21 c HA 0.882 5.452 4.570 -0.000 0.000 0.364 21 c C 0.828 174.954 174.090 0.060 0.000 1.219 21 c CA -0.279 56.086 56.329 0.060 0.000 2.312 21 c CB 0.877 43.397 42.510 0.018 0.000 2.428 21 c HN 1.041 nan 8.230 nan 0.000 0.564 22 S N 0.377 116.119 115.700 0.070 0.000 2.705 22 S HA 0.839 5.309 4.470 -0.000 0.000 0.280 22 S C -1.207 173.311 174.600 -0.136 0.000 1.174 22 S CA -0.641 57.598 58.200 0.065 0.000 0.823 22 S CB 0.904 64.213 63.200 0.180 0.000 1.162 22 S HN 0.816 nan 8.310 nan 0.000 0.487 23 c N 0.730 119.229 118.600 -0.169 0.000 2.994 23 c HA 0.946 5.516 4.570 -0.000 0.000 0.304 23 c C 0.936 174.872 174.090 -0.257 0.000 1.273 23 c CA -0.437 55.627 56.329 -0.441 0.000 1.537 23 c CB 1.060 43.461 42.510 -0.182 0.000 2.001 23 c HN 1.255 nan 8.230 nan 0.000 0.471 24 A N 1.668 124.274 122.820 -0.357 0.000 2.366 24 A HA 0.470 4.790 4.320 -0.000 0.000 0.250 24 A C 0.343 178.065 177.584 0.230 0.000 1.099 24 A CA -0.049 52.068 52.037 0.133 0.000 0.794 24 A CB 0.199 19.284 19.000 0.141 0.000 1.056 24 A HN 0.867 nan 8.150 nan 0.000 0.499 25 R N -0.326 120.306 120.500 0.220 0.000 2.590 25 R HA 0.368 4.708 4.340 -0.000 0.000 0.274 25 R C 1.051 177.435 176.300 0.140 0.000 1.061 25 R CA 0.883 57.076 56.100 0.155 0.000 1.081 25 R CB -0.022 30.344 30.300 0.110 0.000 0.984 25 R HN 1.625 nan 8.270 nan 0.000 0.448 26 G N 1.238 110.077 108.800 0.064 0.000 2.194 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 26 G C -0.574 174.213 174.900 -0.188 0.000 0.987 26 G CA -0.262 44.801 45.100 -0.063 0.000 0.635 26 G HN 0.558 nan 8.290 nan 0.000 0.520 27 Y N 1.075 121.365 120.300 -0.017 0.000 2.485 27 Y HA 0.646 5.196 4.550 -0.000 0.000 0.345 27 Y C 0.708 176.590 175.900 -0.030 0.000 0.998 27 Y CA -0.043 58.036 58.100 -0.035 0.000 1.059 27 Y CB 2.271 40.689 38.460 -0.069 0.000 1.234 27 Y HN 0.284 nan 8.280 nan 0.000 0.461 28 T N 0.214 114.846 114.554 0.129 0.000 2.887 28 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 28 T C -0.956 173.779 174.700 0.057 0.000 1.021 28 T CA -0.910 61.232 62.100 0.070 0.000 1.000 28 T CB 1.572 70.461 68.868 0.036 0.000 1.034 28 T HN 0.465 nan 8.240 nan 0.000 0.467 29 L N 2.781 124.023 121.223 0.032 0.000 2.455 29 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 29 L C 0.737 177.615 176.870 0.013 0.000 1.174 29 L CA 0.234 55.081 54.840 0.013 0.000 0.869 29 L CB -0.172 41.892 42.059 0.009 0.000 1.130 29 L HN 1.038 nan 8.230 nan 0.000 0.474 30 A N 3.537 126.361 122.820 0.007 0.000 2.327 30 A HA 0.097 4.417 4.320 -0.000 0.000 0.255 30 A C 1.220 178.806 177.584 0.004 0.000 1.099 30 A CA 0.204 52.245 52.037 0.006 0.000 0.801 30 A CB -0.003 18.999 19.000 0.003 0.000 1.062 30 A HN 0.917 nan 8.150 nan 0.000 0.496 31 D N 0.512 120.915 120.400 0.004 0.000 2.149 31 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 31 D C 1.072 177.374 176.300 0.003 0.000 1.001 31 D CA 2.007 56.009 54.000 0.003 0.000 0.849 31 D CB -0.081 40.720 40.800 0.002 0.000 0.939 31 D HN 0.696 nan 8.370 nan 0.000 0.449 32 N N -0.185 118.516 118.700 0.001 0.000 2.501 32 N HA 0.024 4.764 4.740 -0.000 0.000 0.195 32 N C 1.408 176.919 175.510 0.001 0.000 1.213 32 N CA 1.155 54.205 53.050 0.001 0.000 0.864 32 N CB -0.615 37.870 38.487 -0.002 0.000 0.999 32 N HN 0.204 nan 8.380 nan 0.000 0.454 33 G N -0.237 108.564 108.800 0.002 0.000 2.244 33 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.274 33 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.274 33 G C 0.786 175.686 174.900 -0.000 0.000 1.002 33 G CA 1.240 46.342 45.100 0.004 0.000 0.740 33 G HN 0.566 nan 8.290 nan 0.000 0.516 34 K N -0.754 119.641 120.400 -0.008 0.000 2.412 34 K HA 0.524 4.844 4.320 -0.000 0.000 0.201 34 K C 1.467 178.047 176.600 -0.035 0.000 1.275 34 K CA 0.373 56.650 56.287 -0.017 0.000 0.910 34 K CB 0.468 32.961 32.500 -0.012 0.000 1.346 34 K HN 0.461 nan 8.250 nan 0.000 0.490 35 A N 1.270 124.073 122.820 -0.029 0.000 2.351 35 A HA 0.319 4.639 4.320 -0.000 0.000 0.257 35 A C -0.257 177.303 177.584 -0.040 0.000 1.087 35 A CA -0.230 51.785 52.037 -0.037 0.000 0.798 35 A CB 0.217 19.206 19.000 -0.018 0.000 1.033 35 A HN 0.400 nan 8.150 nan 0.000 0.488 36 c N 2.218 120.781 118.600 -0.062 0.000 2.281 36 c HA 0.561 5.131 4.570 -0.000 0.000 0.325 36 c C 0.098 174.260 174.090 0.120 0.000 1.282 36 c CA -0.328 55.978 56.329 -0.038 0.000 1.640 36 c CB -0.940 41.411 42.510 -0.265 0.000 2.288 36 c HN 0.640 nan 8.230 nan 0.000 0.507 37 I N 5.556 126.227 120.570 0.169 0.000 2.354 37 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 37 I C -2.241 173.956 176.117 0.134 0.000 0.989 37 I CA -1.915 59.472 61.300 0.146 0.000 1.188 37 I CB 1.557 39.589 38.000 0.054 0.000 1.342 37 I HN 0.324 nan 8.210 nan 0.000 0.457 38 P HA 0.046 nan 4.420 nan 0.000 0.271 38 P C 0.789 177.976 177.300 -0.187 0.000 1.220 38 P CA -0.167 62.744 63.100 -0.315 0.000 0.768 38 P CB 0.731 32.262 31.700 -0.281 0.000 0.848 39 T N 0.407 114.837 114.554 -0.207 0.000 2.978 39 T HA 0.202 4.552 4.350 -0.000 0.000 0.262 39 T C 0.873 175.511 174.700 -0.104 0.000 1.063 39 T CA 0.819 62.850 62.100 -0.114 0.000 1.140 39 T CB -0.409 68.409 68.868 -0.082 0.000 0.886 39 T HN 0.442 nan 8.240 nan 0.000 0.470 40 G N 1.223 109.943 108.800 -0.133 0.000 2.949 40 G HA2 0.667 4.627 3.960 -0.000 0.000 0.285 40 G HA3 0.667 4.627 3.960 -0.000 0.000 0.285 40 G C -3.094 171.730 174.900 -0.127 0.000 1.395 40 G CA -1.581 43.459 45.100 -0.099 0.000 0.901 40 G HN 0.173 nan 8.290 nan 0.000 0.519 41 P HA 0.363 nan 4.420 nan 0.000 0.276 41 P C -1.172 176.063 177.300 -0.108 0.000 1.244 41 P CA -0.219 62.758 63.100 -0.205 0.000 0.801 41 P CB 0.160 31.734 31.700 -0.209 0.000 1.006 42 Y N -1.998 118.271 120.300 -0.053 0.000 3.057 42 Y HA -0.153 4.397 4.550 0.000 0.000 0.192 42 Y C -1.535 174.327 175.900 -0.064 0.000 1.448 42 Y CA -0.371 57.704 58.100 -0.042 0.000 1.065 42 Y CB -2.730 35.714 38.460 -0.027 0.000 1.369 42 Y HN 0.378 nan 8.280 nan 0.000 0.460 43 P HA 0.350 nan 4.420 nan 0.000 0.277 43 P C 0.389 177.696 177.300 0.011 0.000 1.240 43 P CA -0.296 62.724 63.100 -0.134 0.000 0.798 43 P CB 0.873 32.326 31.700 -0.411 0.000 0.979 44 C N -0.218 119.116 119.300 0.055 0.000 2.665 44 C HA 0.504 4.964 4.460 -0.000 0.000 0.416 44 C C 1.618 176.730 174.990 0.204 0.000 1.305 44 C CA 0.645 59.748 59.018 0.141 0.000 1.903 44 C CB -1.228 26.608 27.740 0.159 0.000 2.704 44 C HN 1.029 nan 8.230 nan 0.000 0.629 45 G N 2.052 110.936 108.800 0.141 0.000 2.179 45 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 45 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 45 G C -0.140 174.824 174.900 0.106 0.000 0.977 45 G CA 0.517 45.688 45.100 0.118 0.000 0.641 45 G HN 0.868 nan 8.290 nan 0.000 0.533 46 K N 1.054 121.524 120.400 0.116 0.000 2.235 46 K HA 0.408 4.728 4.320 -0.000 0.000 0.266 46 K C 0.598 177.249 176.600 0.084 0.000 0.980 46 K CA -0.496 55.847 56.287 0.094 0.000 0.849 46 K CB 1.339 33.896 32.500 0.095 0.000 1.098 46 K HN 0.523 nan 8.250 nan 0.000 0.445 47 Q N 1.138 120.977 119.800 0.065 0.000 2.337 47 Q HA 0.056 4.396 4.340 -0.000 0.000 0.270 47 Q C 0.195 176.239 176.000 0.074 0.000 1.002 47 Q CA 0.286 56.126 55.803 0.062 0.000 0.888 47 Q CB 0.260 29.025 28.738 0.044 0.000 1.222 47 Q HN 0.554 nan 8.270 nan 0.000 0.400 48 T N 0.475 115.086 114.554 0.095 0.000 2.869 48 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 48 T C 0.046 174.798 174.700 0.087 0.000 0.987 48 T CA -0.623 61.557 62.100 0.133 0.000 1.109 48 T CB 0.523 69.507 68.868 0.193 0.000 0.932 48 T HN 0.378 nan 8.240 nan 0.000 0.518 49 L N 0.000 121.265 121.223 0.070 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.865 54.840 0.042 0.000 0.813 49 L CB 0.000 42.069 42.059 0.017 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502