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 2z4l_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.006 0.000 0.946 3 G CA 0.000 45.103 45.100 0.006 0.000 0.502 4 I N -1.176 119.397 120.570 0.006 0.000 3.659 4 I HA -0.219 3.951 4.170 0.000 0.000 0.208 4 I C -0.343 175.778 176.117 0.008 0.000 0.806 4 I CA 1.505 62.809 61.300 0.006 0.000 1.314 4 I CB -0.929 37.075 38.000 0.006 0.000 1.343 4 I HN 0.231 nan 8.210 nan 0.000 0.303 5 R N 2.602 123.107 120.500 0.008 0.000 2.275 5 R HA 0.539 4.879 4.340 0.000 0.000 0.326 5 R C -0.128 176.179 176.300 0.012 0.000 0.973 5 R CA -0.522 55.584 56.100 0.010 0.000 0.854 5 R CB 1.177 31.483 30.300 0.009 0.000 1.156 5 R HN 0.421 nan 8.270 nan 0.000 0.487 6 E N 1.711 121.920 120.200 0.014 0.000 2.373 6 E HA 0.111 4.461 4.350 0.000 0.000 0.263 6 E C -0.288 176.325 176.600 0.021 0.000 1.073 6 E CA 0.003 56.413 56.400 0.016 0.000 0.894 6 E CB 0.975 30.685 29.700 0.016 0.000 1.008 6 E HN 0.065 nan 8.360 nan 0.000 0.420 7 K N 2.756 123.171 120.400 0.024 0.000 2.219 7 K HA 0.203 4.523 4.320 0.000 0.000 0.280 7 K C -0.322 176.303 176.600 0.042 0.000 1.104 7 K CA -0.446 55.861 56.287 0.032 0.000 0.925 7 K CB 0.437 32.957 32.500 0.032 0.000 1.261 7 K HN 0.308 nan 8.250 nan 0.000 0.445 8 I N 3.845 124.443 120.570 0.046 0.000 2.662 8 I HA 0.072 4.242 4.170 0.000 0.000 0.291 8 I C 0.533 176.703 176.117 0.089 0.000 1.046 8 I CA -0.335 61.000 61.300 0.059 0.000 1.361 8 I CB 0.907 38.938 38.000 0.053 0.000 1.429 8 I HN 0.453 nan 8.210 nan 0.000 0.558 9 K N 6.293 126.758 120.400 0.108 0.000 2.358 9 K HA 0.453 4.773 4.320 0.000 0.000 0.260 9 K C -1.325 175.398 176.600 0.204 0.000 0.956 9 K CA -0.960 55.435 56.287 0.179 0.000 0.834 9 K CB 1.765 34.367 32.500 0.170 0.000 1.102 9 K HN 0.153 nan 8.250 nan 0.000 0.431 10 L N 3.041 124.428 121.223 0.274 0.000 2.260 10 L HA 0.242 4.582 4.340 0.000 0.000 0.289 10 L C -0.078 177.107 176.870 0.524 0.000 1.057 10 L CA -0.540 54.501 54.840 0.335 0.000 0.811 10 L CB 1.233 43.460 42.059 0.280 0.000 1.184 10 L HN 0.374 nan 8.230 nan 0.000 0.429 11 V N 1.456 121.615 119.914 0.408 0.000 2.716 11 V HA 0.478 4.598 4.120 0.000 0.000 0.304 11 V C 0.491 176.700 176.094 0.191 0.000 1.053 11 V CA -0.834 61.668 62.300 0.337 0.000 0.984 11 V CB 1.745 33.632 31.823 0.107 0.000 1.021 11 V HN 0.780 nan 8.190 nan 0.000 0.467 12 S N 1.419 117.116 115.700 -0.005 0.000 2.499 12 S HA 0.125 4.595 4.470 0.000 0.000 0.275 12 S C 1.359 175.791 174.600 -0.280 0.000 1.257 12 S CA -0.032 57.858 58.200 -0.518 0.000 1.050 12 S CB 0.949 63.978 63.200 -0.285 0.000 0.937 12 S HN 1.051 nan 8.310 nan 0.000 0.490 13 S N 4.149 119.658 115.700 -0.319 0.000 2.507 13 S HA 0.126 4.596 4.470 0.000 0.000 0.235 13 S C 0.893 175.419 174.600 -0.122 0.000 0.988 13 S CA 0.228 58.334 58.200 -0.157 0.000 0.944 13 S CB -0.540 62.587 63.200 -0.123 0.000 0.762 13 S HN 0.955 nan 8.310 nan 0.000 0.526 14 A N 0.970 123.698 122.820 -0.152 0.000 2.313 14 A HA 0.646 4.966 4.320 0.000 0.000 0.261 14 A C 1.393 178.938 177.584 -0.065 0.000 1.090 14 A CA -0.152 51.825 52.037 -0.099 0.000 0.807 14 A CB -0.225 18.707 19.000 -0.114 0.000 1.055 14 A HN 0.426 nan 8.150 nan 0.000 0.492 15 G N -0.550 108.223 108.800 -0.045 0.000 2.956 15 G HA2 0.260 4.220 3.960 0.000 0.000 0.207 15 G HA3 0.260 4.220 3.960 0.000 0.000 0.207 15 G C 0.629 175.518 174.900 -0.020 0.000 1.162 15 G CA 1.045 46.127 45.100 -0.030 0.000 0.796 15 G HN 0.824 nan 8.290 nan 0.000 0.527 16 T N -1.048 113.496 114.554 -0.017 0.000 2.928 16 T HA 0.487 4.837 4.350 0.000 0.000 0.284 16 T C 1.421 176.149 174.700 0.046 0.000 1.008 16 T CA 0.148 62.255 62.100 0.012 0.000 1.057 16 T CB 1.458 70.332 68.868 0.011 0.000 1.018 16 T HN 0.005 nan 8.240 nan 0.000 0.493 17 G N 2.387 111.225 108.800 0.062 0.000 3.234 17 G HA2 0.056 4.016 3.960 0.000 0.000 0.221 17 G HA3 0.056 4.016 3.960 0.000 0.000 0.221 17 G C 0.581 175.608 174.900 0.211 0.000 1.229 17 G CA -0.046 45.097 45.100 0.073 0.000 0.909 17 G HN 0.846 nan 8.290 nan 0.000 0.510 18 H N 0.486 119.643 119.070 0.145 0.000 2.607 18 H HA 0.518 5.074 4.556 0.000 0.000 0.367 18 H C -0.464 175.130 175.328 0.444 0.000 1.181 18 H CA 0.101 56.274 56.048 0.209 0.000 1.402 18 H CB 0.909 30.684 29.762 0.020 0.000 1.474 18 H HN 0.146 nan 8.280 nan 0.000 0.596 19 F N 1.032 120.720 119.950 -0.438 0.000 2.799 19 F HA 0.341 4.868 4.527 -0.000 0.000 0.316 19 F C -2.285 173.293 175.800 -0.371 0.000 1.155 19 F CA -1.301 56.688 58.000 -0.019 0.000 0.916 19 F CB 0.197 39.212 39.000 0.025 0.000 1.294 19 F HN 0.338 nan 8.300 nan 0.000 0.447 20 Y N -0.233 120.014 120.300 -0.089 0.000 2.679 20 Y HA 0.791 5.341 4.550 -0.000 0.000 0.331 20 Y C 0.338 176.177 175.900 -0.102 0.000 1.183 20 Y CA -0.343 57.608 58.100 -0.248 0.000 1.290 20 Y CB 1.723 40.013 38.460 -0.283 0.000 1.489 20 Y HN 0.897 nan 8.280 nan 0.000 0.583 21 T N -0.545 114.079 114.554 0.116 0.000 3.012 21 T HA 0.544 4.894 4.350 0.000 0.000 0.330 21 T C -0.958 173.779 174.700 0.062 0.000 1.321 21 T CA -0.130 62.022 62.100 0.087 0.000 1.067 21 T CB 1.383 70.270 68.868 0.033 0.000 1.235 21 T HN 0.837 nan 8.240 nan 0.000 0.479 22 T N 1.310 115.898 114.554 0.057 0.000 2.676 22 T HA 0.709 5.059 4.350 0.000 0.000 0.299 22 T C -1.141 173.579 174.700 0.034 0.000 1.657 22 T CA 0.297 62.417 62.100 0.034 0.000 0.985 22 T CB 0.887 69.766 68.868 0.019 0.000 1.926 22 T HN 1.172 nan 8.240 nan 0.000 0.456 23 T N -0.093 114.475 114.554 0.024 0.000 2.888 23 T HA 0.847 5.197 4.350 0.000 0.000 0.288 23 T C -1.132 173.580 174.700 0.020 0.000 1.063 23 T CA -0.798 61.315 62.100 0.023 0.000 1.010 23 T CB 2.064 70.942 68.868 0.017 0.000 1.214 23 T HN 0.783 nan 8.240 nan 0.000 0.533 24 K N 0.253 120.664 120.400 0.019 0.000 2.562 24 K HA 0.288 4.608 4.320 0.000 0.000 0.267 24 K C -1.497 175.112 176.600 0.014 0.000 0.938 24 K CA -0.670 55.627 56.287 0.017 0.000 0.840 24 K CB 1.908 34.421 32.500 0.021 0.000 1.390 24 K HN 0.644 nan 8.250 nan 0.000 0.428 25 N N 3.406 122.113 118.700 0.012 0.000 3.188 25 N HA 0.018 4.758 4.740 0.000 0.000 0.279 25 N C 0.405 175.922 175.510 0.010 0.000 1.213 25 N CA 0.129 53.185 53.050 0.010 0.000 1.138 25 N CB 0.713 39.205 38.487 0.008 0.000 1.417 25 N HN 0.596 nan 8.380 nan 0.000 0.526 26 K N 1.603 122.010 120.400 0.011 0.000 2.293 26 K HA -0.110 4.210 4.320 0.000 0.000 0.204 26 K C 1.343 177.948 176.600 0.009 0.000 1.045 26 K CA 1.404 57.698 56.287 0.011 0.000 0.933 26 K CB 0.095 32.602 32.500 0.012 0.000 0.736 26 K HN 0.389 nan 8.250 nan 0.000 0.463 27 R N -0.898 119.607 120.500 0.008 0.000 2.285 27 R HA -0.041 4.299 4.340 0.000 0.000 0.213 27 R C 1.180 177.484 176.300 0.006 0.000 1.068 27 R CA 1.597 57.701 56.100 0.007 0.000 1.004 27 R CB -0.105 30.198 30.300 0.006 0.000 0.873 27 R HN 0.521 nan 8.270 nan 0.000 0.467 28 T N -3.708 110.850 114.554 0.007 0.000 3.186 28 T HA 0.189 4.539 4.350 0.000 0.000 0.292 28 T C 0.348 175.053 174.700 0.008 0.000 0.915 28 T CA -0.551 61.553 62.100 0.007 0.000 0.902 28 T CB 0.538 69.410 68.868 0.006 0.000 1.192 28 T HN -0.168 nan 8.240 nan 0.000 0.563 29 K N 2.021 122.426 120.400 0.009 0.000 3.022 29 K HA 0.356 4.676 4.320 0.000 0.000 0.178 29 K C -2.767 173.840 176.600 0.012 0.000 1.089 29 K CA -1.847 54.446 56.287 0.010 0.000 0.916 29 K CB 1.352 33.859 32.500 0.012 0.000 1.159 29 K HN 0.130 nan 8.250 nan 0.000 0.592 30 P HA -0.124 nan 4.420 nan 0.000 0.242 30 P C -0.270 177.037 177.300 0.012 0.000 1.198 30 P CA 0.844 63.950 63.100 0.011 0.000 0.756 30 P CB 0.149 31.854 31.700 0.009 0.000 0.911 31 E N 0.062 120.270 120.200 0.013 0.000 2.134 31 E HA 0.207 4.557 4.350 0.000 0.000 0.278 31 E C -0.510 176.102 176.600 0.020 0.000 0.959 31 E CA -0.903 55.506 56.400 0.015 0.000 0.783 31 E CB 1.214 30.922 29.700 0.014 0.000 1.095 31 E HN 0.078 nan 8.360 nan 0.000 0.399 32 K N 2.728 123.141 120.400 0.022 0.000 2.430 32 K HA 0.010 4.330 4.320 0.000 0.000 0.280 32 K C 0.261 176.881 176.600 0.034 0.000 1.063 32 K CA -0.215 56.089 56.287 0.028 0.000 1.071 32 K CB 0.238 32.755 32.500 0.028 0.000 0.899 32 K HN 0.427 nan 8.250 nan 0.000 0.473 33 L N 3.649 124.896 121.223 0.039 0.000 2.417 33 L HA 0.130 4.470 4.340 0.000 0.000 0.268 33 L C -0.206 176.700 176.870 0.060 0.000 1.158 33 L CA 0.591 55.456 54.840 0.043 0.000 0.819 33 L CB 0.533 42.615 42.059 0.038 0.000 1.112 33 L HN 0.749 nan 8.230 nan 0.000 0.458 34 E N 4.575 124.811 120.200 0.060 0.000 2.392 34 E HA 0.516 4.865 4.350 0.000 0.000 0.279 34 E C -0.693 175.950 176.600 0.071 0.000 0.964 34 E CA -0.491 55.958 56.400 0.083 0.000 0.777 34 E CB 1.372 31.115 29.700 0.072 0.000 1.249 34 E HN 0.809 nan 8.360 nan 0.000 0.449 35 L N -1.200 120.079 121.223 0.093 0.000 4.368 35 L HA 0.446 4.786 4.340 0.000 0.000 0.430 35 L C -0.586 176.342 176.870 0.096 0.000 1.098 35 L CA -0.762 54.118 54.840 0.067 0.000 1.557 35 L CB 0.110 42.183 42.059 0.023 0.000 1.638 35 L HN 0.632 nan 8.230 nan 0.000 0.622 36 K N 1.955 122.458 120.400 0.171 0.000 7.179 36 K HA -0.094 4.226 4.320 0.000 0.000 0.702 36 K C -1.072 175.664 176.600 0.226 0.000 2.556 36 K CA 1.307 57.737 56.287 0.239 0.000 1.884 36 K CB -0.091 32.517 32.500 0.181 0.000 2.172 36 K HN 0.574 nan 8.250 nan 0.000 0.261 37 K N 1.217 121.824 120.400 0.345 0.000 2.367 37 K HA 0.466 4.786 4.320 0.000 0.000 0.272 37 K C -1.198 175.444 176.600 0.069 0.000 1.046 37 K CA -1.040 55.270 56.287 0.038 0.000 0.895 37 K CB 0.641 32.756 32.500 -0.641 0.000 1.512 37 K HN 0.258 nan 8.250 nan 0.000 0.433 38 F N 2.049 121.791 119.950 -0.346 0.000 2.394 38 F HA 0.242 4.769 4.527 0.000 0.000 0.340 38 F C -0.343 175.454 175.800 -0.005 0.000 1.105 38 F CA -0.642 57.108 58.000 -0.418 0.000 1.124 38 F CB 0.924 39.621 39.000 -0.505 0.000 1.145 38 F HN 0.295 nan 8.300 nan 0.000 0.505 39 D N 8.315 128.139 120.400 -0.961 0.000 2.464 39 D HA 0.273 4.913 4.640 0.000 0.000 0.243 39 D C -2.120 173.318 176.300 -1.435 0.000 1.104 39 D CA -1.971 51.389 54.000 -1.067 0.000 0.883 39 D CB 1.846 42.344 40.800 -0.503 0.000 1.050 39 D HN 0.257 nan 8.370 nan 0.000 0.524 40 P HA -0.203 nan 4.420 nan 0.000 0.218 40 P C 1.694 178.787 177.300 -0.344 0.000 1.154 40 P CA 0.755 63.430 63.100 -0.708 0.000 0.872 40 P CB 0.486 32.026 31.700 -0.266 0.000 0.790 41 V N -0.646 119.080 119.914 -0.314 0.000 2.255 41 V HA -0.200 3.920 4.120 0.000 0.000 0.247 41 V C 2.237 178.259 176.094 -0.120 0.000 1.051 41 V CA 2.132 64.350 62.300 -0.138 0.000 1.018 41 V CB -1.206 30.572 31.823 -0.074 0.000 0.641 41 V HN -0.022 nan 8.190 nan 0.000 0.445 42 V N -0.923 118.886 119.914 -0.175 0.000 3.541 42 V HA 0.130 4.250 4.120 0.000 0.000 0.267 42 V C 1.157 177.226 176.094 -0.042 0.000 1.213 42 V CA 0.175 62.418 62.300 -0.095 0.000 1.149 42 V CB -0.956 30.809 31.823 -0.096 0.000 0.822 42 V HN 0.585 nan 8.190 nan 0.000 0.462 43 R N 0.659 121.108 120.500 -0.085 0.000 3.333 43 R HA -0.170 4.170 4.340 0.000 0.000 0.256 43 R C -0.252 176.291 176.300 0.405 0.000 1.010 43 R CA 0.538 56.768 56.100 0.216 0.000 0.680 43 R CB -1.330 29.089 30.300 0.198 0.000 1.102 43 R HN 0.531 nan 8.270 nan 0.000 0.440 44 Q N -0.245 119.748 119.800 0.322 0.000 2.403 44 Q HA 0.176 4.516 4.340 0.000 0.000 0.267 44 Q C -1.141 175.059 176.000 0.333 0.000 0.991 44 Q CA -0.710 55.308 55.803 0.359 0.000 0.906 44 Q CB 1.443 30.287 28.738 0.175 0.000 1.422 44 Q HN 0.288 nan 8.270 nan 0.000 0.400 45 H N 0.257 119.530 119.070 0.338 0.000 2.964 45 H HA 0.393 4.949 4.556 0.000 0.000 0.328 45 H C 0.048 175.471 175.328 0.159 0.000 1.030 45 H CA 0.644 56.861 56.048 0.282 0.000 1.445 45 H CB 0.799 30.685 29.762 0.206 0.000 1.449 45 H HN 0.257 nan 8.280 nan 0.000 0.581 46 V N 3.781 123.822 119.914 0.212 0.000 3.080 46 V HA 0.340 4.460 4.120 0.000 0.000 0.311 46 V C -0.920 175.235 176.094 0.102 0.000 1.389 46 V CA -0.935 61.421 62.300 0.093 0.000 1.049 46 V CB 1.946 33.744 31.823 -0.042 0.000 1.078 46 V HN 0.543 nan 8.190 nan 0.000 0.468 47 I N 1.885 122.460 120.570 0.010 0.000 2.395 47 I HA 0.368 4.538 4.170 0.000 0.000 0.289 47 I C -1.073 175.007 176.117 -0.062 0.000 1.023 47 I CA 0.360 61.684 61.300 0.040 0.000 1.350 47 I CB 0.630 38.645 38.000 0.023 0.000 1.409 47 I HN 0.388 nan 8.210 nan 0.000 0.507 48 Y N 5.560 125.902 120.300 0.071 0.000 2.335 48 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 48 Y C 0.325 176.269 175.900 0.073 0.000 0.977 48 Y CA -0.481 57.677 58.100 0.096 0.000 1.114 48 Y CB 1.653 40.189 38.460 0.126 0.000 1.182 48 Y HN 0.487 nan 8.280 nan 0.000 0.463 49 K N 0.961 121.464 120.400 0.172 0.000 2.359 49 K HA 0.538 4.858 4.320 0.000 0.000 0.261 49 K C -1.047 175.629 176.600 0.126 0.000 1.050 49 K CA -0.709 55.649 56.287 0.117 0.000 1.053 49 K CB 0.693 33.228 32.500 0.059 0.000 1.492 49 K HN 0.491 nan 8.250 nan 0.000 0.640 50 E N -1.029 119.219 120.200 0.080 0.000 6.993 50 E HA -0.128 4.222 4.350 0.000 0.000 0.276 50 E C -1.901 174.745 176.600 0.077 0.000 1.113 50 E CA 1.184 57.624 56.400 0.068 0.000 1.400 50 E CB -1.183 28.557 29.700 0.067 0.000 0.936 50 E HN 0.670 nan 8.360 nan 0.000 0.285 51 A N 5.531 128.384 122.820 0.055 0.000 3.189 51 A HA 0.339 4.659 4.320 0.000 0.000 0.213 51 A C 0.342 177.948 177.584 0.036 0.000 1.205 51 A CA 0.098 52.166 52.037 0.051 0.000 1.238 51 A CB 0.056 19.089 19.000 0.055 0.000 1.268 51 A HN 0.532 nan 8.150 nan 0.000 0.785 52 K N 0.000 120.418 120.400 0.030 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.300 56.287 0.022 0.000 0.000 52 K CB 0.000 32.512 32.500 0.020 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000