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 1i50_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 0.000 177.585 177.584 0.002 0.000 1.274 25 A CA 0.000 52.039 52.037 0.003 0.000 0.836 25 A CB 0.000 19.003 19.000 0.005 0.000 0.831 26 T N -0.507 114.046 114.554 -0.001 0.000 0.541 26 T HA 0.080 4.430 4.350 0.000 0.000 0.774 26 T C -0.684 174.015 174.700 -0.003 0.000 0.992 26 T CA 0.707 62.803 62.100 -0.006 0.000 4.077 26 T CB -0.870 67.995 68.868 -0.004 0.000 2.303 26 T HN 2.069 nan 8.240 nan 0.000 0.398 27 L N -1.819 119.396 121.223 -0.013 0.000 3.657 27 L HA 0.519 4.859 4.340 0.000 0.000 0.264 27 L C 0.343 177.181 176.870 -0.053 0.000 0.988 27 L CA -1.014 53.822 54.840 -0.006 0.000 1.245 27 L CB 0.856 42.917 42.059 0.003 0.000 1.965 27 L HN 0.608 nan 8.230 nan 0.000 0.626 28 K N 1.464 121.830 120.400 -0.055 0.000 2.228 28 K HA 0.225 4.545 4.320 0.000 0.000 0.202 28 K C -0.639 175.609 176.600 -0.586 0.000 1.051 28 K CA 1.271 57.400 56.287 -0.264 0.000 0.960 28 K CB 0.066 32.478 32.500 -0.146 0.000 0.743 28 K HN 0.557 nan 8.250 nan 0.000 0.458 29 Y N -0.886 119.421 120.300 0.011 0.000 2.625 29 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 29 Y C -0.221 175.688 175.900 0.015 0.000 1.123 29 Y CA -1.189 56.919 58.100 0.013 0.000 1.046 29 Y CB 1.497 39.965 38.460 0.013 0.000 1.299 29 Y HN -0.274 nan 8.280 nan 0.000 0.464 30 I N 0.280 120.961 120.570 0.186 0.000 3.206 30 I HA 0.506 4.676 4.170 0.000 0.000 0.313 30 I C -1.103 175.081 176.117 0.111 0.000 1.103 30 I CA -1.060 60.306 61.300 0.111 0.000 0.985 30 I CB 2.230 40.271 38.000 0.069 0.000 1.240 30 I HN 0.583 nan 8.210 nan 0.000 0.464 31 C N 1.801 121.153 119.300 0.088 0.000 2.329 31 C HA 0.648 5.108 4.460 0.000 0.000 0.329 31 C C 1.668 176.701 174.990 0.071 0.000 1.275 31 C CA -0.243 58.833 59.018 0.095 0.000 1.726 31 C CB 0.602 28.413 27.740 0.118 0.000 2.291 31 C HN 0.954 nan 8.230 nan 0.000 0.514 32 A N 3.445 126.295 122.820 0.050 0.000 2.042 32 A HA -0.176 4.144 4.320 0.000 0.000 0.222 32 A C 1.793 179.335 177.584 -0.070 0.000 1.167 32 A CA 2.431 54.458 52.037 -0.018 0.000 0.649 32 A CB -0.236 18.732 19.000 -0.054 0.000 0.809 32 A HN 0.982 nan 8.150 nan 0.000 0.457 33 E N -2.303 117.866 120.200 -0.051 0.000 2.905 33 E HA 0.001 4.351 4.350 0.000 0.000 0.197 33 E C 1.738 178.368 176.600 0.050 0.000 1.016 33 E CA 0.426 56.787 56.400 -0.064 0.000 1.307 33 E CB 0.055 29.580 29.700 -0.292 0.000 1.255 33 E HN 0.709 nan 8.360 nan 0.000 0.527 34 C N 1.061 120.443 119.300 0.137 0.000 2.511 34 C HA 0.215 4.675 4.460 0.000 0.000 0.277 34 C C 1.430 176.457 174.990 0.062 0.000 1.451 34 C CA -0.040 59.036 59.018 0.096 0.000 1.735 34 C CB -1.014 26.785 27.740 0.099 0.000 1.704 34 C HN 0.308 nan 8.230 nan 0.000 0.571 35 S N 0.285 116.019 115.700 0.057 0.000 2.884 35 S HA -0.250 4.220 4.470 0.000 0.000 0.274 35 S C 0.629 175.255 174.600 0.044 0.000 1.308 35 S CA 1.399 59.625 58.200 0.042 0.000 1.340 35 S CB -2.205 61.012 63.200 0.029 0.000 1.657 35 S HN 1.304 nan 8.310 nan 0.000 0.699 36 S N 1.681 117.410 115.700 0.048 0.000 2.546 36 S HA 0.234 4.704 4.470 0.000 0.000 0.290 36 S C -0.049 174.580 174.600 0.047 0.000 1.262 36 S CA -0.369 57.856 58.200 0.041 0.000 1.083 36 S CB 0.186 63.408 63.200 0.037 0.000 0.859 36 S HN 0.386 nan 8.310 nan 0.000 0.495 37 K N 2.817 123.241 120.400 0.041 0.000 2.250 37 K HA 0.082 4.402 4.320 0.000 0.000 0.277 37 K C 0.186 176.820 176.600 0.057 0.000 1.091 37 K CA -0.214 56.102 56.287 0.048 0.000 1.046 37 K CB -0.172 32.348 32.500 0.033 0.000 0.982 37 K HN 0.550 nan 8.250 nan 0.000 0.429 38 L N 1.509 122.780 121.223 0.079 0.000 2.777 38 L HA 0.283 4.623 4.340 0.000 0.000 0.195 38 L C 0.031 176.970 176.870 0.115 0.000 1.190 38 L CA 0.440 55.329 54.840 0.082 0.000 0.933 38 L CB 0.937 43.043 42.059 0.078 0.000 1.758 38 L HN 0.616 nan 8.230 nan 0.000 0.515 39 S N -0.028 115.748 115.700 0.126 0.000 2.544 39 S HA 0.304 4.774 4.470 0.000 0.000 0.310 39 S C -1.433 173.231 174.600 0.106 0.000 0.545 39 S CA -0.612 57.692 58.200 0.173 0.000 0.653 39 S CB -1.048 62.227 63.200 0.124 0.000 1.039 39 S HN 0.594 nan 8.310 nan 0.000 0.566 40 L N 3.159 124.434 121.223 0.087 0.000 2.322 40 L HA 0.773 5.113 4.340 0.000 0.000 0.252 40 L C 0.863 177.755 176.870 0.035 0.000 1.055 40 L CA -0.863 54.000 54.840 0.039 0.000 0.849 40 L CB 2.187 44.247 42.059 0.001 0.000 1.446 40 L HN 0.671 nan 8.230 nan 0.000 0.416 41 S N -0.448 115.264 115.700 0.020 0.000 2.448 41 S HA 0.551 5.021 4.470 0.000 0.000 0.271 41 S C 0.052 174.649 174.600 -0.006 0.000 1.145 41 S CA -0.750 57.461 58.200 0.019 0.000 1.022 41 S CB 0.531 63.744 63.200 0.022 0.000 1.202 41 S HN 0.462 nan 8.310 nan 0.000 0.479 42 R N 0.352 120.851 120.500 -0.001 0.000 2.679 42 R HA 0.483 4.823 4.340 0.000 0.000 0.269 42 R C 0.334 176.626 176.300 -0.012 0.000 1.076 42 R CA 0.943 57.037 56.100 -0.010 0.000 1.160 42 R CB -0.116 30.183 30.300 -0.003 0.000 1.054 42 R HN 0.858 nan 8.270 nan 0.000 0.507 43 T N -0.358 114.186 114.554 -0.016 0.000 5.888 43 T HA -0.131 4.219 4.350 0.000 0.000 0.275 43 T C -0.072 174.617 174.700 -0.019 0.000 2.123 43 T CA 1.427 63.518 62.100 -0.015 0.000 3.523 43 T CB -0.989 67.873 68.868 -0.009 0.000 1.240 43 T HN 0.743 nan 8.240 nan 0.000 1.133 44 D N 0.296 120.680 120.400 -0.027 0.000 2.363 44 D HA 0.494 5.134 4.640 0.000 0.000 0.214 44 D C 1.519 177.794 176.300 -0.042 0.000 1.093 44 D CA 0.784 54.765 54.000 -0.032 0.000 0.837 44 D CB 0.292 41.071 40.800 -0.034 0.000 0.948 44 D HN 0.831 nan 8.370 nan 0.000 0.507 45 A N 0.097 122.892 122.820 -0.042 0.000 5.684 45 A HA -0.290 4.030 4.320 0.000 0.000 0.306 45 A C 0.199 177.744 177.584 -0.065 0.000 1.885 45 A CA 0.922 52.932 52.037 -0.045 0.000 0.721 45 A CB -0.761 18.219 19.000 -0.034 0.000 1.295 45 A HN 0.236 nan 8.150 nan 0.000 0.386 46 V N 0.740 120.621 119.914 -0.056 0.000 2.538 46 V HA 0.607 4.727 4.120 0.000 0.000 0.265 46 V C -0.015 176.054 176.094 -0.042 0.000 0.977 46 V CA 0.111 62.370 62.300 -0.067 0.000 0.852 46 V CB 0.599 32.382 31.823 -0.068 0.000 1.058 46 V HN 0.845 nan 8.190 nan 0.000 0.462 47 R N 1.369 121.844 120.500 -0.042 0.000 2.739 47 R HA 0.721 5.061 4.340 0.000 0.000 0.271 47 R C -1.007 175.275 176.300 -0.029 0.000 1.010 47 R CA -0.507 55.573 56.100 -0.033 0.000 0.897 47 R CB 2.253 32.529 30.300 -0.039 0.000 1.236 47 R HN 0.611 nan 8.270 nan 0.000 0.466 48 C N 0.517 119.797 119.300 -0.033 0.000 2.547 48 C HA 0.501 4.961 4.460 0.000 0.000 0.411 48 C C -0.607 174.361 174.990 -0.037 0.000 1.424 48 C CA -0.607 58.399 59.018 -0.020 0.000 1.848 48 C CB 1.031 28.772 27.740 0.001 0.000 2.062 48 C HN 0.538 nan 8.230 nan 0.000 0.504 49 K N 2.165 122.551 120.400 -0.024 0.000 2.250 49 K HA 0.278 4.598 4.320 0.000 0.000 0.285 49 K C 0.036 176.612 176.600 -0.040 0.000 1.097 49 K CA 0.723 56.994 56.287 -0.027 0.000 0.913 49 K CB 0.405 32.898 32.500 -0.010 0.000 1.179 49 K HN 0.804 nan 8.250 nan 0.000 0.462 50 D N 0.031 120.396 120.400 -0.059 0.000 2.136 50 D HA -0.180 4.460 4.640 0.000 0.000 0.181 50 D C -0.618 175.602 176.300 -0.134 0.000 1.459 50 D CA 1.348 55.306 54.000 -0.071 0.000 1.512 50 D CB -0.831 39.943 40.800 -0.044 0.000 1.370 50 D HN 0.541 nan 8.370 nan 0.000 0.544 51 C N 1.964 121.155 119.300 -0.181 0.000 2.225 51 C HA 0.618 5.078 4.460 0.000 0.000 0.437 51 C C 1.959 176.651 174.990 -0.496 0.000 1.039 51 C CA -0.173 58.579 59.018 -0.443 0.000 1.406 51 C CB -0.636 26.923 27.740 -0.301 0.000 1.548 51 C HN 0.532 nan 8.230 nan 0.000 0.515 52 G N 1.329 109.910 108.800 -0.365 0.000 2.975 52 G HA2 -0.113 3.847 3.960 0.000 0.000 0.201 52 G HA3 -0.113 3.847 3.960 0.000 0.000 0.201 52 G C 0.522 175.336 174.900 -0.142 0.000 1.191 52 G CA 0.083 45.063 45.100 -0.200 0.000 0.913 52 G HN 0.836 nan 8.290 nan 0.000 0.505 53 H N 0.668 119.735 119.070 -0.005 0.000 3.253 53 H HA 0.062 4.618 4.556 0.000 0.000 0.250 53 H C 1.044 176.366 175.328 -0.010 0.000 1.051 53 H CA 0.126 56.172 56.048 -0.004 0.000 1.458 53 H CB 0.210 29.972 29.762 0.000 0.000 1.549 53 H HN 0.323 nan 8.280 nan 0.000 0.506 54 R N 3.024 123.577 120.500 0.089 0.000 2.514 54 R HA 0.066 4.406 4.340 0.000 0.000 0.216 54 R C 0.936 177.257 176.300 0.035 0.000 1.295 54 R CA 0.175 56.297 56.100 0.036 0.000 1.246 54 R CB -0.064 30.247 30.300 0.019 0.000 1.057 54 R HN 0.540 nan 8.270 nan 0.000 0.490 55 I N -0.063 120.544 120.570 0.063 0.000 4.169 55 I HA 0.059 4.229 4.170 0.000 0.000 0.230 55 I C 0.419 176.556 176.117 0.034 0.000 1.009 55 I CA -0.156 61.169 61.300 0.040 0.000 1.554 55 I CB 0.083 38.103 38.000 0.033 0.000 1.437 55 I HN 0.047 nan 8.210 nan 0.000 0.458 56 L N 1.662 122.917 121.223 0.054 0.000 1.096 56 L HA -0.143 4.197 4.340 0.000 0.000 0.399 56 L C -1.159 175.773 176.870 0.102 0.000 1.003 56 L CA -0.187 54.695 54.840 0.070 0.000 1.217 56 L CB -0.672 41.398 42.059 0.018 0.000 0.817 56 L HN 0.240 nan 8.230 nan 0.000 0.447 57 L N 4.192 125.492 121.223 0.128 0.000 2.329 57 L HA 0.391 4.731 4.340 0.000 0.000 0.279 57 L C 1.249 178.221 176.870 0.169 0.000 1.014 57 L CA -0.718 54.196 54.840 0.123 0.000 0.814 57 L CB 1.614 43.714 42.059 0.068 0.000 1.257 57 L HN 0.564 nan 8.230 nan 0.000 0.424 58 K N 2.445 122.927 120.400 0.136 0.000 2.585 58 K HA 0.032 4.352 4.320 0.000 0.000 0.194 58 K C 0.289 176.816 176.600 -0.122 0.000 1.037 58 K CA 0.609 56.901 56.287 0.008 0.000 0.964 58 K CB -0.274 32.235 32.500 0.014 0.000 0.787 58 K HN 0.804 nan 8.250 nan 0.000 0.488 59 A N 0.953 123.743 122.820 -0.049 0.000 2.428 59 A HA -0.230 4.090 4.320 0.000 0.000 0.683 59 A C 0.157 177.706 177.584 -0.059 0.000 0.144 59 A CA 0.621 52.621 52.037 -0.060 0.000 0.064 59 A CB -0.648 18.291 19.000 -0.102 0.000 3.958 59 A HN 0.582 nan 8.150 nan 0.000 0.546 60 R N 0.682 121.163 120.500 -0.031 0.000 2.919 60 R HA 0.439 4.779 4.340 0.000 0.000 0.284 60 R C 0.605 176.887 176.300 -0.029 0.000 1.104 60 R CA 0.744 56.833 56.100 -0.019 0.000 1.207 60 R CB 0.172 30.471 30.300 -0.002 0.000 1.162 60 R HN 0.942 nan 8.270 nan 0.000 0.561 61 T N 0.855 115.399 114.554 -0.016 0.000 2.943 61 T HA 0.261 4.611 4.350 0.000 0.000 0.284 61 T C 0.375 175.068 174.700 -0.012 0.000 1.015 61 T CA -0.903 61.184 62.100 -0.021 0.000 1.042 61 T CB 1.566 70.423 68.868 -0.018 0.000 1.055 61 T HN 0.429 nan 8.240 nan 0.000 0.500 62 K N 0.242 120.633 120.400 -0.016 0.000 2.356 62 K HA 0.082 4.402 4.320 0.000 0.000 0.195 62 K C 1.357 177.953 176.600 -0.008 0.000 1.037 62 K CA 0.075 56.356 56.287 -0.010 0.000 1.014 62 K CB 0.126 32.619 32.500 -0.013 0.000 0.815 62 K HN 0.483 nan 8.250 nan 0.000 0.507 63 R N 2.579 123.071 120.500 -0.013 0.000 4.874 63 R HA 0.074 4.414 4.340 0.000 0.000 0.173 63 R C -0.616 175.674 176.300 -0.016 0.000 2.034 63 R CA -0.080 56.011 56.100 -0.016 0.000 1.630 63 R CB -1.213 29.074 30.300 -0.022 0.000 1.372 63 R HN 0.055 nan 8.270 nan 0.000 0.843 64 L N 1.314 122.534 121.223 -0.006 0.000 3.184 64 L HA -0.179 4.161 4.340 0.000 0.000 0.355 64 L C 0.183 177.041 176.870 -0.021 0.000 1.167 64 L CA 0.576 55.418 54.840 0.003 0.000 0.816 64 L CB -0.229 41.836 42.059 0.011 0.000 1.165 64 L HN 0.226 nan 8.230 nan 0.000 0.603 65 V N 3.751 123.656 119.914 -0.016 0.000 2.509 65 V HA 0.236 4.356 4.120 0.000 0.000 0.284 65 V C 0.260 176.257 176.094 -0.162 0.000 1.047 65 V CA -0.516 61.703 62.300 -0.135 0.000 0.952 65 V CB 1.415 33.133 31.823 -0.175 0.000 0.988 65 V HN 0.761 nan 8.190 nan 0.000 0.469 66 Q N 2.297 121.926 119.800 -0.285 0.000 2.222 66 Q HA 0.636 4.976 4.340 0.000 0.000 0.252 66 Q C -1.813 173.925 176.000 -0.437 0.000 0.926 66 Q CA -0.449 55.239 55.803 -0.191 0.000 0.899 66 Q CB 1.406 30.071 28.738 -0.122 0.000 1.250 66 Q HN 0.654 nan 8.270 nan 0.000 0.441 67 F N 1.473 121.421 119.950 -0.003 0.000 2.556 67 F HA 0.262 4.789 4.527 0.000 0.000 0.314 67 F C -0.597 175.202 175.800 -0.002 0.000 1.106 67 F CA -1.075 56.923 58.000 -0.003 0.000 0.911 67 F CB 1.795 40.793 39.000 -0.003 0.000 1.190 67 F HN 0.502 nan 8.300 nan 0.000 0.448 68 E N 1.079 121.382 120.200 0.171 0.000 2.392 68 E HA 0.386 4.736 4.350 0.000 0.000 0.264 68 E C -0.061 176.609 176.600 0.116 0.000 1.024 68 E CA -0.225 56.236 56.400 0.102 0.000 0.903 68 E CB 0.619 30.362 29.700 0.071 0.000 0.963 68 E HN 0.590 nan 8.360 nan 0.000 0.432 69 A N 4.161 127.025 122.820 0.073 0.000 2.734 69 A HA 0.158 4.478 4.320 0.000 0.000 0.279 69 A C 0.019 177.624 177.584 0.036 0.000 1.386 69 A CA -0.303 51.766 52.037 0.053 0.000 0.987 69 A CB -0.343 18.680 19.000 0.039 0.000 1.041 69 A HN 0.427 nan 8.150 nan 0.000 0.569 70 R N 0.000 120.525 120.500 0.041 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.028 0.000 0.921 70 R CB 0.000 30.316 30.300 0.027 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535