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 1twc_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.589 177.584 0.008 0.000 1.274 25 A CA 0.000 52.041 52.037 0.006 0.000 0.836 25 A CB 0.000 19.004 19.000 0.007 0.000 0.831 26 T N 0.017 114.575 114.554 0.007 0.000 0.541 26 T HA -0.197 4.153 4.350 0.000 0.000 0.774 26 T C 1.026 175.731 174.700 0.007 0.000 0.992 26 T CA 1.253 63.357 62.100 0.007 0.000 4.077 26 T CB -0.739 68.135 68.868 0.010 0.000 2.303 26 T HN 1.657 nan 8.240 nan 0.000 0.398 27 L N -1.326 119.900 121.223 0.004 0.000 2.746 27 L HA 0.426 4.766 4.340 0.000 0.000 0.230 27 L C 2.154 179.029 176.870 0.009 0.000 1.034 27 L CA 0.081 54.923 54.840 0.003 0.000 0.922 27 L CB -0.762 41.292 42.059 -0.009 0.000 1.496 27 L HN 0.685 nan 8.230 nan 0.000 0.498 28 K N 0.630 121.023 120.400 -0.011 0.000 2.555 28 K HA -0.304 4.016 4.320 0.000 0.000 0.205 28 K C -0.136 176.331 176.600 -0.223 0.000 0.745 28 K CA 2.748 58.991 56.287 -0.074 0.000 1.091 28 K CB -0.678 31.836 32.500 0.024 0.000 1.174 28 K HN 0.210 nan 8.250 nan 0.000 0.617 29 Y N -1.072 119.233 120.300 0.008 0.000 2.602 29 Y HA 0.623 5.173 4.550 0.000 0.000 0.330 29 Y C 0.265 176.171 175.900 0.010 0.000 1.114 29 Y CA -0.991 57.115 58.100 0.009 0.000 1.182 29 Y CB 1.321 39.787 38.460 0.010 0.000 1.305 29 Y HN 0.045 nan 8.280 nan 0.000 0.502 30 I N -0.065 120.603 120.570 0.163 0.000 2.994 30 I HA 0.298 4.468 4.170 0.000 0.000 0.306 30 I C -1.384 174.790 176.117 0.094 0.000 1.195 30 I CA -0.750 60.606 61.300 0.093 0.000 1.001 30 I CB 2.240 40.271 38.000 0.051 0.000 1.244 30 I HN 0.497 nan 8.210 nan 0.000 0.437 31 C N 3.411 122.752 119.300 0.069 0.000 2.325 31 C HA 0.602 5.062 4.460 0.000 0.000 0.347 31 C C 1.656 176.677 174.990 0.050 0.000 1.263 31 C CA -0.039 59.017 59.018 0.063 0.000 1.806 31 C CB 0.100 27.876 27.740 0.060 0.000 2.405 31 C HN 0.957 nan 8.230 nan 0.000 0.537 32 A N 3.862 126.707 122.820 0.043 0.000 1.859 32 A HA -0.156 4.164 4.320 0.000 0.000 0.217 32 A C 2.217 179.807 177.584 0.010 0.000 1.198 32 A CA 1.759 53.808 52.037 0.020 0.000 0.629 32 A CB -0.585 18.416 19.000 0.002 0.000 0.830 32 A HN 0.935 nan 8.150 nan 0.000 0.446 33 E N -0.561 119.645 120.200 0.011 0.000 1.996 33 E HA -0.179 4.171 4.350 0.000 0.000 0.197 33 E C 2.119 178.749 176.600 0.051 0.000 1.002 33 E CA 1.852 58.267 56.400 0.025 0.000 0.840 33 E CB -0.389 29.338 29.700 0.045 0.000 0.786 33 E HN 0.762 nan 8.360 nan 0.000 0.469 34 C N -0.260 119.082 119.300 0.071 0.000 2.693 34 C HA 0.445 4.905 4.460 0.000 0.000 0.286 34 C C 1.009 176.023 174.990 0.041 0.000 1.277 34 C CA 0.211 59.263 59.018 0.057 0.000 1.705 34 C CB -0.589 27.187 27.740 0.060 0.000 1.879 34 C HN 0.376 nan 8.230 nan 0.000 0.607 35 S N 0.490 116.213 115.700 0.039 0.000 3.808 35 S HA -0.126 4.344 4.470 0.000 0.000 0.312 35 S C -0.006 174.612 174.600 0.029 0.000 1.134 35 S CA 0.778 58.996 58.200 0.030 0.000 0.884 35 S CB -1.768 61.446 63.200 0.023 0.000 0.918 35 S HN 1.532 nan 8.310 nan 0.000 0.523 36 S N 1.063 116.784 115.700 0.035 0.000 2.720 36 S HA 0.423 4.893 4.470 0.000 0.000 0.278 36 S C -0.876 173.748 174.600 0.040 0.000 1.172 36 S CA -1.190 57.029 58.200 0.033 0.000 1.019 36 S CB 1.498 64.716 63.200 0.029 0.000 1.049 36 S HN 0.323 nan 8.310 nan 0.000 0.483 37 K N 2.699 123.121 120.400 0.037 0.000 2.320 37 K HA 0.028 4.348 4.320 0.000 0.000 0.273 37 K C 0.009 176.641 176.600 0.053 0.000 1.146 37 K CA 0.022 56.337 56.287 0.046 0.000 1.144 37 K CB -0.028 32.493 32.500 0.035 0.000 0.878 37 K HN 0.613 nan 8.250 nan 0.000 0.458 38 L N 1.499 122.766 121.223 0.074 0.000 2.891 38 L HA 0.359 4.699 4.340 0.000 0.000 0.216 38 L C -0.083 176.849 176.870 0.103 0.000 1.209 38 L CA -0.011 54.872 54.840 0.071 0.000 0.957 38 L CB 1.206 43.305 42.059 0.067 0.000 1.876 38 L HN 0.590 nan 8.230 nan 0.000 0.532 39 S N 0.056 115.818 115.700 0.103 0.000 2.400 39 S HA 0.474 4.944 4.470 0.000 0.000 0.329 39 S C -1.194 173.447 174.600 0.069 0.000 0.795 39 S CA -0.550 57.734 58.200 0.139 0.000 0.823 39 S CB -0.411 62.846 63.200 0.095 0.000 1.155 39 S HN 0.626 nan 8.310 nan 0.000 0.473 40 L N 2.377 123.619 121.223 0.032 0.000 2.780 40 L HA 0.747 5.087 4.340 0.000 0.000 0.265 40 L C 0.386 177.226 176.870 -0.051 0.000 1.003 40 L CA -0.201 54.622 54.840 -0.028 0.000 1.056 40 L CB 1.458 43.484 42.059 -0.054 0.000 1.605 40 L HN 0.730 nan 8.230 nan 0.000 0.354 41 S N -0.819 114.842 115.700 -0.066 0.000 5.850 41 S HA 0.302 4.772 4.470 0.000 0.000 0.129 41 S C -0.973 173.590 174.600 -0.060 0.000 1.325 41 S CA -0.769 57.387 58.200 -0.074 0.000 1.100 41 S CB 0.670 63.860 63.200 -0.017 0.000 1.972 41 S HN 0.571 nan 8.310 nan 0.000 0.645 42 R N 1.761 122.243 120.500 -0.030 0.000 2.393 42 R HA 0.791 5.131 4.340 0.000 0.000 0.310 42 R C -0.396 175.894 176.300 -0.017 0.000 0.968 42 R CA 0.056 56.144 56.100 -0.021 0.000 0.867 42 R CB 0.579 30.873 30.300 -0.010 0.000 1.124 42 R HN 0.574 nan 8.270 nan 0.000 0.450 43 T N -0.633 113.911 114.554 -0.017 0.000 6.500 43 T HA -0.201 4.149 4.350 0.000 0.000 0.302 43 T C 0.498 175.187 174.700 -0.018 0.000 1.706 43 T CA 1.697 63.788 62.100 -0.015 0.000 2.745 43 T CB -1.066 67.796 68.868 -0.010 0.000 2.168 43 T HN 0.808 nan 8.240 nan 0.000 1.110 44 D N 0.109 120.493 120.400 -0.026 0.000 2.355 44 D HA 0.437 5.077 4.640 0.000 0.000 0.206 44 D C 1.330 177.610 176.300 -0.033 0.000 1.010 44 D CA 1.282 55.264 54.000 -0.030 0.000 0.875 44 D CB 0.471 41.248 40.800 -0.039 0.000 0.966 44 D HN 0.906 nan 8.370 nan 0.000 0.512 45 A N -0.738 122.061 122.820 -0.035 0.000 5.710 45 A HA -0.172 4.148 4.320 0.000 0.000 0.208 45 A C -0.329 177.225 177.584 -0.051 0.000 2.514 45 A CA 0.193 52.210 52.037 -0.034 0.000 0.695 45 A CB -0.853 18.130 19.000 -0.028 0.000 0.738 45 A HN 0.369 nan 8.150 nan 0.000 0.316 46 V N -1.913 117.972 119.914 -0.048 0.000 3.823 46 V HA 0.501 4.621 4.120 0.000 0.000 0.594 46 V C 0.152 176.223 176.094 -0.038 0.000 1.832 46 V CA 0.841 63.104 62.300 -0.061 0.000 2.447 46 V CB -0.332 31.462 31.823 -0.049 0.000 1.172 46 V HN 1.281 nan 8.190 nan 0.000 0.640 47 R N -0.341 120.141 120.500 -0.028 0.000 2.495 47 R HA 0.820 5.160 4.340 0.000 0.000 0.109 47 R C -0.221 176.076 176.300 -0.005 0.000 1.362 47 R CA 0.716 56.812 56.100 -0.006 0.000 1.165 47 R CB 1.305 31.599 30.300 -0.010 0.000 1.003 47 R HN 0.387 nan 8.270 nan 0.000 0.412 48 C N -1.308 117.989 119.300 -0.006 0.000 3.214 48 C HA 0.578 5.038 4.460 0.000 0.000 0.378 48 C C -1.820 173.166 174.990 -0.005 0.000 2.231 48 C CA -0.762 58.256 59.018 0.000 0.000 1.192 48 C CB 1.762 29.509 27.740 0.013 0.000 2.621 48 C HN 0.683 nan 8.230 nan 0.000 0.433 49 K N 1.463 121.863 120.400 0.000 0.000 2.987 49 K HA 0.333 4.653 4.320 0.000 0.000 0.224 49 K C -1.311 175.290 176.600 0.002 0.000 1.209 49 K CA 0.152 56.439 56.287 -0.000 0.000 0.971 49 K CB 0.823 33.325 32.500 0.004 0.000 1.252 49 K HN 0.717 nan 8.250 nan 0.000 0.580 50 D N -0.348 120.049 120.400 -0.006 0.000 4.403 50 D HA -0.099 4.541 4.640 0.000 0.000 0.099 50 D C -0.655 175.638 176.300 -0.013 0.000 0.405 50 D CA 0.412 54.408 54.000 -0.007 0.000 0.583 50 D CB -0.655 40.145 40.800 -0.001 0.000 1.629 50 D HN 0.530 nan 8.370 nan 0.000 0.074 51 C N -0.338 118.953 119.300 -0.016 0.000 2.779 51 C HA 0.930 5.390 4.460 0.000 0.000 0.314 51 C C 1.433 176.375 174.990 -0.081 0.000 1.231 51 C CA 0.165 59.153 59.018 -0.049 0.000 1.652 51 C CB 1.475 29.214 27.740 -0.002 0.000 2.198 51 C HN 0.313 nan 8.230 nan 0.000 0.483 52 G N 1.132 109.826 108.800 -0.176 0.000 3.814 52 G HA2 0.283 4.243 3.960 0.000 0.000 0.293 52 G HA3 0.283 4.243 3.960 0.000 0.000 0.293 52 G C -0.001 174.827 174.900 -0.121 0.000 1.243 52 G CA 0.008 45.027 45.100 -0.134 0.000 1.053 52 G HN 0.837 nan 8.290 nan 0.000 0.562 53 H N 0.292 119.361 119.070 -0.002 0.000 2.562 53 H HA 0.287 4.843 4.556 0.000 0.000 0.314 53 H C 0.599 175.926 175.328 -0.003 0.000 1.079 53 H CA -0.442 55.606 56.048 -0.001 0.000 1.349 53 H CB 1.653 31.416 29.762 0.003 0.000 1.432 53 H HN 0.119 nan 8.280 nan 0.000 0.479 54 R N 3.196 123.803 120.500 0.179 0.000 2.535 54 R HA 0.200 4.540 4.340 0.000 0.000 0.233 54 R C -0.211 176.116 176.300 0.046 0.000 1.202 54 R CA 0.235 56.381 56.100 0.077 0.000 1.205 54 R CB -0.322 30.013 30.300 0.059 0.000 1.153 54 R HN 0.430 nan 8.270 nan 0.000 0.512 55 I N 1.196 121.795 120.570 0.049 0.000 2.410 55 I HA 0.276 4.446 4.170 0.000 0.000 0.286 55 I C -0.900 175.241 176.117 0.040 0.000 1.009 55 I CA -0.642 60.674 61.300 0.026 0.000 1.111 55 I CB 1.704 39.702 38.000 -0.003 0.000 1.262 55 I HN -0.101 nan 8.210 nan 0.000 0.443 56 L N 6.648 127.901 121.223 0.050 0.000 2.386 56 L HA 0.565 4.905 4.340 0.000 0.000 0.271 56 L C -0.751 176.195 176.870 0.126 0.000 0.993 56 L CA -0.632 54.261 54.840 0.089 0.000 0.819 56 L CB 2.190 44.295 42.059 0.077 0.000 1.294 56 L HN 0.394 nan 8.230 nan 0.000 0.414 57 L N 3.385 124.683 121.223 0.125 0.000 2.262 57 L HA 0.319 4.659 4.340 0.000 0.000 0.288 57 L C 1.376 178.282 176.870 0.059 0.000 1.035 57 L CA -0.547 54.350 54.840 0.096 0.000 0.820 57 L CB 1.250 43.338 42.059 0.049 0.000 1.204 57 L HN 0.707 nan 8.230 nan 0.000 0.424 58 K N 3.165 123.568 120.400 0.005 0.000 2.374 58 K HA -0.168 4.152 4.320 0.000 0.000 0.202 58 K C 0.614 177.117 176.600 -0.162 0.000 1.044 58 K CA 0.852 57.034 56.287 -0.174 0.000 0.933 58 K CB -0.048 32.351 32.500 -0.168 0.000 0.745 58 K HN 0.852 nan 8.250 nan 0.000 0.474 59 A N 0.655 123.427 122.820 -0.081 0.000 2.435 59 A HA -0.178 4.142 4.320 0.000 0.000 0.686 59 A C -0.206 177.334 177.584 -0.073 0.000 0.138 59 A CA 0.174 52.165 52.037 -0.077 0.000 0.025 59 A CB -0.418 18.519 19.000 -0.105 0.000 3.974 59 A HN 0.393 nan 8.150 nan 0.000 0.548 60 R N 1.817 122.292 120.500 -0.042 0.000 2.390 60 R HA 0.489 4.829 4.340 0.000 0.000 0.291 60 R C 0.984 177.268 176.300 -0.027 0.000 1.070 60 R CA 0.456 56.541 56.100 -0.025 0.000 1.014 60 R CB 0.509 30.805 30.300 -0.007 0.000 1.007 60 R HN 1.077 nan 8.270 nan 0.000 0.466 61 T N 1.477 116.018 114.554 -0.023 0.000 2.795 61 T HA 0.056 4.406 4.350 0.000 0.000 0.314 61 T C 1.027 175.719 174.700 -0.015 0.000 1.069 61 T CA -0.256 61.829 62.100 -0.024 0.000 1.071 61 T CB 0.753 69.608 68.868 -0.022 0.000 0.988 61 T HN 0.513 nan 8.240 nan 0.000 0.543 62 K N -0.165 120.226 120.400 -0.015 0.000 2.262 62 K HA 0.054 4.374 4.320 0.000 0.000 0.200 62 K C 1.029 177.623 176.600 -0.010 0.000 1.049 62 K CA 0.007 56.288 56.287 -0.010 0.000 0.979 62 K CB 0.070 32.564 32.500 -0.010 0.000 0.773 62 K HN 0.587 nan 8.250 nan 0.000 0.474 63 R N 1.886 122.377 120.500 -0.015 0.000 2.566 63 R HA -0.040 4.300 4.340 0.000 0.000 0.273 63 R C -0.329 175.960 176.300 -0.019 0.000 0.981 63 R CA 0.318 56.407 56.100 -0.018 0.000 1.091 63 R CB 0.119 30.405 30.300 -0.023 0.000 0.924 63 R HN 0.062 nan 8.270 nan 0.000 0.411 64 L N 3.505 124.715 121.223 -0.022 0.000 2.334 64 L HA 0.436 4.776 4.340 0.000 0.000 0.275 64 L C -0.468 176.376 176.870 -0.044 0.000 1.036 64 L CA -1.106 53.723 54.840 -0.017 0.000 0.807 64 L CB 2.013 44.067 42.059 -0.008 0.000 1.231 64 L HN 0.617 nan 8.230 nan 0.000 0.438 65 V N 1.695 121.582 119.914 -0.044 0.000 2.487 65 V HA 0.510 4.630 4.120 0.000 0.000 0.298 65 V C -0.558 175.408 176.094 -0.213 0.000 1.028 65 V CA -0.842 61.371 62.300 -0.146 0.000 0.860 65 V CB 1.447 33.181 31.823 -0.147 0.000 0.991 65 V HN 0.863 nan 8.190 nan 0.000 0.427 66 Q N 2.866 122.449 119.800 -0.362 0.000 2.306 66 Q HA 0.794 5.134 4.340 0.000 0.000 0.265 66 Q C -1.984 173.694 176.000 -0.536 0.000 1.022 66 Q CA -0.541 55.090 55.803 -0.287 0.000 0.853 66 Q CB 2.162 30.807 28.738 -0.155 0.000 1.327 66 Q HN 0.724 nan 8.270 nan 0.000 0.449 67 F N 0.917 120.864 119.950 -0.004 0.000 2.588 67 F HA 0.270 4.797 4.527 0.000 0.000 0.310 67 F C 0.063 175.861 175.800 -0.003 0.000 1.082 67 F CA -0.753 57.245 58.000 -0.003 0.000 0.929 67 F CB 2.097 41.095 39.000 -0.003 0.000 1.254 67 F HN 0.636 nan 8.300 nan 0.000 0.455 68 E N 1.115 121.415 120.200 0.167 0.000 2.447 68 E HA 0.355 4.705 4.350 0.000 0.000 0.195 68 E C 0.938 177.590 176.600 0.087 0.000 1.028 68 E CA 0.626 57.080 56.400 0.090 0.000 0.876 68 E CB 0.003 29.735 29.700 0.052 0.000 0.885 68 E HN 0.696 nan 8.360 nan 0.000 0.500 69 A N 0.434 123.314 122.820 0.100 0.000 2.930 69 A HA -0.273 4.047 4.320 0.000 0.000 0.273 69 A C 0.248 177.853 177.584 0.034 0.000 1.435 69 A CA 1.223 53.291 52.037 0.052 0.000 0.780 69 A CB -2.001 17.025 19.000 0.044 0.000 1.034 69 A HN 0.194 nan 8.150 nan 0.000 0.562 70 R N 0.000 120.523 120.500 0.039 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.116 56.100 0.026 0.000 0.921 70 R CB 0.000 30.317 30.300 0.029 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535