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 2ytf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPFECSECQK AFNTKSNLIV HQRTHTGEKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 3.266 118.966 115.700 -0.000 0.000 2.835 2 S HA 0.208 4.677 4.470 -0.000 0.000 0.286 2 S C -0.333 174.266 174.600 -0.001 0.000 1.194 2 S CA -0.402 57.798 58.200 -0.000 0.000 1.031 2 S CB 0.185 63.385 63.200 0.000 0.000 1.216 2 S HN 0.092 8.402 8.310 -0.000 0.000 0.502 3 S N 4.023 119.722 115.700 -0.001 0.000 2.611 3 S HA -0.071 4.398 4.470 -0.002 0.000 0.252 3 S C 0.316 174.915 174.600 -0.002 0.000 1.369 3 S CA 0.401 58.600 58.200 -0.002 0.000 0.975 3 S CB 0.729 63.928 63.200 -0.002 0.000 0.937 3 S HN 0.094 8.403 8.310 -0.001 0.000 0.584 4 G N 0.616 109.414 108.800 -0.002 0.000 2.927 4 G HA2 -0.047 3.912 3.960 -0.003 0.000 0.111 4 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.111 4 G C -1.481 173.417 174.900 -0.003 0.000 1.198 4 G CA 0.446 45.544 45.100 -0.003 0.000 1.382 4 G HN 0.061 8.349 8.290 -0.003 0.000 0.663 5 S N 3.147 118.845 115.700 -0.003 0.000 2.835 5 S HA 0.317 4.784 4.470 -0.005 0.000 0.286 5 S C 0.561 175.158 174.600 -0.004 0.000 1.194 5 S CA -0.380 57.817 58.200 -0.004 0.000 1.031 5 S CB -0.311 62.887 63.200 -0.004 0.000 1.216 5 S HN 0.230 8.539 8.310 -0.002 0.000 0.502 6 S N 4.949 120.647 115.700 -0.004 0.000 2.357 6 S HA -0.019 4.449 4.470 -0.003 0.000 0.221 6 S C 0.104 174.702 174.600 -0.004 0.000 1.031 6 S CA 1.561 59.758 58.200 -0.004 0.000 0.982 6 S CB 0.719 63.916 63.200 -0.004 0.000 0.853 6 S HN 0.261 8.569 8.310 -0.004 0.000 0.458 7 G N 0.709 109.506 108.800 -0.005 0.000 3.846 7 G HA2 0.167 4.123 3.960 -0.006 0.000 0.281 7 G HA3 0.167 4.124 3.960 -0.006 0.000 0.281 7 G C -1.723 173.173 174.900 -0.007 0.000 1.384 7 G CA -0.003 45.094 45.100 -0.006 0.000 0.641 7 G HN -0.093 8.194 8.290 -0.005 0.000 0.458 8 T N 0.862 115.412 114.554 -0.007 0.000 2.823 8 T HA 0.252 4.597 4.350 -0.009 0.000 0.279 8 T C 1.103 175.797 174.700 -0.010 0.000 0.998 8 T CA -0.892 61.203 62.100 -0.009 0.000 0.994 8 T CB 0.860 69.722 68.868 -0.010 0.000 0.960 8 T HN -0.442 7.794 8.240 -0.007 0.000 0.448 9 G N 3.825 112.618 108.800 -0.011 0.000 2.716 9 G HA2 -0.082 3.870 3.960 -0.012 0.000 0.251 9 G HA3 -0.082 3.870 3.960 -0.012 0.000 0.251 9 G C -1.454 173.439 174.900 -0.013 0.000 1.224 9 G CA -0.389 44.704 45.100 -0.012 0.000 0.891 9 G HN 0.271 8.554 8.290 -0.011 0.000 0.561 10 E N -2.226 117.964 120.200 -0.015 0.000 2.392 10 E HA 0.140 4.484 4.350 -0.009 0.000 0.269 10 E C -0.790 175.798 176.600 -0.020 0.000 0.924 10 E CA -1.387 55.004 56.400 -0.014 0.000 0.784 10 E CB 1.421 31.112 29.700 -0.016 0.000 1.292 10 E HN -0.187 8.161 8.360 -0.018 0.000 0.447 11 K N 0.699 121.093 120.400 -0.009 0.000 2.098 11 K HA 0.258 4.569 4.320 -0.016 0.000 0.258 11 K C -1.507 175.043 176.600 -0.083 0.000 0.973 11 K CA -2.384 53.899 56.287 -0.007 0.000 0.898 11 K CB 1.048 33.589 32.500 0.069 0.000 1.057 11 K HN 0.406 8.659 8.250 0.004 0.000 0.447 12 P HA 0.034 4.227 4.420 -0.378 0.000 0.226 12 P C -1.098 175.742 177.300 -0.767 0.000 1.153 12 P CA 0.894 63.651 63.100 -0.570 0.000 0.777 12 P CB 0.538 31.720 31.700 -0.863 0.000 0.794 13 F N -1.407 118.591 119.950 0.081 0.000 2.536 13 F HA 0.244 4.812 4.527 0.069 0.000 0.322 13 F C -2.082 173.811 175.800 0.156 0.000 1.144 13 F CA -1.236 56.823 58.000 0.099 0.000 0.924 13 F CB 2.483 41.541 39.000 0.096 0.000 1.181 13 F HN -0.855 7.386 8.300 -0.010 0.053 0.438 14 E N 3.396 123.763 120.200 0.279 0.000 2.272 14 E HA 0.587 5.363 4.350 0.337 -0.224 0.269 14 E C -0.762 175.976 176.600 0.230 0.000 0.877 14 E CA -2.158 54.393 56.400 0.253 0.000 0.755 14 E CB 3.230 33.019 29.700 0.147 0.000 1.192 14 E HN -0.147 8.354 8.360 0.235 0.000 0.422 15 C N 5.410 124.886 119.300 0.293 0.000 2.835 15 C HA 0.023 4.609 4.460 0.211 0.000 0.340 15 C C 0.751 175.823 174.990 0.137 0.000 1.387 15 C CA 0.642 59.811 59.018 0.252 0.000 2.196 15 C CB 0.536 28.522 27.740 0.409 0.000 2.473 15 C HN 0.653 9.055 8.230 0.384 0.058 0.757 16 S N -0.149 115.597 115.700 0.077 0.000 2.619 16 S HA 0.207 4.869 4.470 0.035 -0.171 0.238 16 S C 0.220 174.796 174.600 -0.040 0.000 1.068 16 S CA 1.690 59.902 58.200 0.021 0.000 0.926 16 S CB 0.514 63.721 63.200 0.012 0.000 0.864 16 S HN 0.347 8.706 8.310 0.081 0.000 0.493 17 E N 1.342 121.463 120.200 -0.133 0.000 2.057 17 E HA -0.001 4.248 4.350 -0.169 0.000 0.190 17 E C 0.598 177.082 176.600 -0.193 0.000 0.969 17 E CA 1.594 57.835 56.400 -0.265 0.000 0.812 17 E CB 0.821 30.132 29.700 -0.649 0.000 0.777 17 E HN 0.192 8.479 8.360 -0.122 0.000 0.455 18 C N -4.256 114.954 119.300 -0.149 0.000 2.780 18 C HA 0.200 4.658 4.460 -0.004 0.000 0.267 18 C C -0.546 174.499 174.990 0.092 0.000 1.266 18 C CA -1.206 57.830 59.018 0.030 0.000 1.709 18 C CB 1.506 29.363 27.740 0.195 0.000 1.975 18 C HN -0.210 7.907 8.230 -0.187 0.000 0.582 19 Q N -2.793 117.073 119.800 0.110 0.000 2.470 19 Q HA -0.433 4.088 4.340 0.127 -0.105 0.294 19 Q C -1.068 175.018 176.000 0.144 0.000 1.356 19 Q CA 0.810 56.683 55.803 0.116 0.000 0.805 19 Q CB -2.626 26.150 28.738 0.063 0.000 1.157 19 Q HN 0.032 8.317 8.270 0.095 0.042 0.431 20 K N -0.880 119.660 120.400 0.234 0.000 2.118 20 K HA 0.003 4.362 4.320 0.065 0.000 0.264 20 K C -1.218 175.485 176.600 0.172 0.000 1.000 20 K CA -0.569 55.812 56.287 0.156 0.000 0.929 20 K CB 2.169 34.753 32.500 0.140 0.000 1.021 20 K HN -0.699 7.751 8.250 0.334 0.000 0.463 21 A N 2.122 124.923 122.820 -0.031 0.000 2.310 21 A HA 0.268 4.804 4.320 0.157 -0.121 0.299 21 A C -0.910 176.558 177.584 -0.193 0.000 1.147 21 A CA -0.267 51.772 52.037 0.003 0.000 0.818 21 A CB 1.255 20.233 19.000 -0.037 0.000 1.096 21 A HN 0.182 8.263 8.150 -0.116 0.000 0.495 22 F N 0.071 120.072 119.950 0.085 0.000 2.599 22 F HA 0.248 4.794 4.527 0.032 0.000 0.311 22 F C -1.419 174.496 175.800 0.191 0.000 1.076 22 F CA -0.979 57.078 58.000 0.094 0.000 0.937 22 F CB 4.598 43.646 39.000 0.081 0.000 1.282 22 F HN 0.169 8.678 8.300 0.349 0.000 0.460 23 N N -0.999 117.890 118.700 0.316 0.000 2.258 23 N HA -0.075 4.827 4.740 0.270 0.000 0.183 23 N C -0.872 174.858 175.510 0.366 0.000 1.029 23 N CA 1.297 54.514 53.050 0.278 0.000 0.857 23 N CB 0.394 38.968 38.487 0.145 0.000 1.008 23 N HN 0.253 8.791 8.380 0.263 0.000 0.433 24 T N -5.308 109.345 114.554 0.165 0.000 2.895 24 T HA 0.195 4.514 4.350 -0.052 0.000 0.283 24 T C 0.233 174.618 174.700 -0.525 0.000 1.014 24 T CA -1.908 60.128 62.100 -0.106 0.000 1.037 24 T CB 2.968 71.803 68.868 -0.055 0.000 1.006 24 T HN -0.655 7.692 8.240 0.179 0.000 0.468 25 K N 4.049 123.780 120.400 -1.116 0.000 2.026 25 K HA -0.310 3.253 4.320 -1.261 0.000 0.208 25 K C 2.026 178.339 176.600 -0.478 0.000 1.048 25 K CA 3.181 58.819 56.287 -1.081 0.000 0.929 25 K CB -0.560 31.371 32.500 -0.949 0.000 0.713 25 K HN 0.711 8.333 8.250 -1.046 0.000 0.439 26 S N -1.748 113.760 115.700 -0.320 0.000 2.368 26 S HA -0.405 3.962 4.470 -0.173 0.000 0.226 26 S C 2.140 176.635 174.600 -0.176 0.000 1.044 26 S CA 3.890 61.976 58.200 -0.190 0.000 1.062 26 S CB -0.668 62.459 63.200 -0.122 0.000 0.931 26 S HN 0.240 8.357 8.310 -0.322 0.000 0.440 27 N N 1.284 119.896 118.700 -0.148 0.000 2.104 27 N HA -0.284 4.429 4.740 -0.046 0.000 0.190 27 N C 2.278 177.604 175.510 -0.306 0.000 1.024 27 N CA 2.813 55.810 53.050 -0.087 0.000 0.853 27 N CB 0.069 38.610 38.487 0.090 0.000 1.008 27 N HN -0.777 7.519 8.380 -0.139 0.000 0.424 28 L N 0.882 121.774 121.223 -0.552 0.000 1.976 28 L HA -0.291 2.833 4.340 -2.027 0.000 0.209 28 L C 1.279 177.877 176.870 -0.454 0.000 1.071 28 L CA 3.042 57.311 54.840 -0.953 0.000 0.746 28 L CB -0.185 41.492 42.059 -0.636 0.000 0.890 28 L HN -0.667 7.228 8.230 -0.403 0.093 0.432 29 I N -1.149 119.247 120.570 -0.289 0.000 2.113 29 I HA -0.643 3.441 4.170 -0.143 0.000 0.242 29 I C 2.135 178.166 176.117 -0.143 0.000 1.064 29 I CA 4.462 65.658 61.300 -0.173 0.000 1.320 29 I CB -0.514 37.403 38.000 -0.139 0.000 1.028 29 I HN 0.286 8.311 8.210 -0.308 0.000 0.406 30 V N -2.746 117.088 119.914 -0.133 0.000 2.490 30 V HA -0.470 3.602 4.120 -0.080 0.000 0.250 30 V C 1.960 178.006 176.094 -0.081 0.000 1.061 30 V CA 3.901 66.149 62.300 -0.087 0.000 1.064 30 V CB -1.027 30.762 31.823 -0.056 0.000 0.670 30 V HN -0.318 7.781 8.190 -0.151 0.000 0.461 31 H N -0.221 118.720 119.070 -0.216 0.000 2.470 31 H HA -0.145 4.335 4.556 -0.127 0.000 0.289 31 H C 2.270 177.486 175.328 -0.187 0.000 1.033 31 H CA 2.991 58.924 56.048 -0.191 0.000 1.331 31 H CB 0.314 29.931 29.762 -0.241 0.000 1.414 31 H HN -0.344 7.712 8.280 -0.134 0.144 0.545 32 Q N -1.182 118.466 119.800 -0.253 0.000 2.119 32 Q HA -0.271 4.033 4.340 -0.059 0.000 0.201 32 Q C 2.745 178.662 176.000 -0.139 0.000 0.972 32 Q CA 2.932 58.648 55.803 -0.145 0.000 0.847 32 Q CB 0.035 28.741 28.738 -0.053 0.000 0.903 32 Q HN -0.051 7.976 8.270 -0.170 0.141 0.433 33 R N -1.050 119.365 120.500 -0.142 0.000 2.080 33 R HA -0.211 4.091 4.340 -0.064 0.000 0.236 33 R C 2.002 178.222 176.300 -0.134 0.000 1.137 33 R CA 2.611 58.650 56.100 -0.102 0.000 0.943 33 R CB -0.649 29.602 30.300 -0.083 0.000 0.846 33 R HN -0.615 7.571 8.270 -0.141 0.000 0.431 34 T N -1.146 113.273 114.554 -0.226 0.000 2.751 34 T HA -0.326 3.938 4.350 -0.145 0.000 0.268 34 T C 0.568 175.126 174.700 -0.237 0.000 1.045 34 T CA 3.464 65.415 62.100 -0.248 0.000 1.142 34 T CB -0.043 68.627 68.868 -0.331 0.000 0.851 34 T HN -0.410 7.685 8.240 -0.242 0.000 0.474 35 H N 1.096 120.080 119.070 -0.143 0.000 3.319 35 H HA 0.048 4.555 4.556 -0.083 0.000 0.213 35 H C -0.823 174.465 175.328 -0.065 0.000 1.782 35 H CA -0.751 55.234 56.048 -0.105 0.000 1.339 35 H CB -2.403 27.283 29.762 -0.126 0.000 1.651 35 H HN -0.545 7.375 8.280 -0.346 0.153 0.622 36 T N -1.772 112.802 114.554 0.034 0.000 2.916 36 T HA 0.166 4.531 4.350 0.025 0.000 0.292 36 T C -0.149 174.560 174.700 0.014 0.000 1.055 36 T CA -0.984 61.126 62.100 0.017 0.000 1.009 36 T CB 2.669 71.534 68.868 -0.005 0.000 1.118 36 T HN -0.292 7.862 8.240 0.000 0.086 0.497 37 G N 3.723 112.530 108.800 0.010 0.000 2.542 37 G HA2 -0.263 3.700 3.960 0.005 0.000 0.235 37 G HA3 -0.263 3.701 3.960 0.006 0.000 0.235 37 G C -1.837 173.071 174.900 0.013 0.000 1.286 37 G CA 0.044 45.149 45.100 0.008 0.000 0.904 37 G HN 0.081 8.377 8.290 0.009 0.000 0.577 38 E N 1.864 122.071 120.200 0.012 0.000 2.331 38 E HA 0.107 4.467 4.350 0.016 0.000 0.275 38 E C -0.681 175.927 176.600 0.014 0.000 0.895 38 E CA -0.481 55.927 56.400 0.013 0.000 0.753 38 E CB 1.976 31.682 29.700 0.009 0.000 1.216 38 E HN 0.030 8.396 8.360 0.009 0.000 0.434 39 K N 1.825 122.236 120.400 0.018 0.000 3.278 39 K HA -0.207 4.125 4.320 0.021 0.000 0.270 39 K C -1.025 175.586 176.600 0.018 0.000 0.955 39 K CA 0.199 56.497 56.287 0.018 0.000 0.723 39 K CB -1.374 31.134 32.500 0.013 0.000 1.382 39 K HN 0.528 8.789 8.250 0.019 0.000 0.461 40 P HA -0.041 4.387 4.420 0.013 0.000 0.216 40 P C 0.260 177.572 177.300 0.019 0.000 1.153 40 P CA 0.961 64.073 63.100 0.019 0.000 0.844 40 P CB 0.524 32.238 31.700 0.023 0.000 0.787 41 S N -2.242 113.475 115.700 0.028 0.000 2.510 41 S HA 0.243 4.725 4.470 0.021 0.000 0.230 41 S C -0.253 174.361 174.600 0.023 0.000 1.066 41 S CA 1.203 59.419 58.200 0.027 0.000 0.941 41 S CB 0.884 64.106 63.200 0.037 0.000 0.829 41 S HN -0.048 8.282 8.310 0.035 0.000 0.530 42 G N 0.622 109.437 108.800 0.025 0.000 2.368 42 G HA2 -0.058 3.912 3.960 0.017 0.000 0.301 42 G HA3 -0.058 3.913 3.960 0.019 0.000 0.301 42 G C -3.153 171.759 174.900 0.021 0.000 1.640 42 G CA -0.617 44.495 45.100 0.020 0.000 0.941 42 G HN -0.597 7.711 8.290 0.030 0.000 0.695 43 P HA 0.233 4.662 4.420 0.016 0.000 0.272 43 P C -0.119 177.190 177.300 0.014 0.000 1.230 43 P CA -0.727 62.382 63.100 0.015 0.000 0.788 43 P CB 0.933 32.640 31.700 0.011 0.000 0.949 44 S N 1.521 117.229 115.700 0.014 0.000 2.335 44 S HA -0.127 4.352 4.470 0.014 0.000 0.217 44 S C 0.319 174.925 174.600 0.010 0.000 1.032 44 S CA 1.325 59.532 58.200 0.013 0.000 0.985 44 S CB 0.052 63.259 63.200 0.012 0.000 0.896 44 S HN 0.172 8.489 8.310 0.013 0.000 0.445 45 S N 0.069 115.774 115.700 0.008 0.000 3.749 45 S HA -0.185 4.289 4.470 0.006 0.000 0.348 45 S C -0.654 173.949 174.600 0.006 0.000 1.045 45 S CA 0.800 59.005 58.200 0.007 0.000 1.051 45 S CB -0.659 62.545 63.200 0.007 0.000 0.898 45 S HN 0.267 8.582 8.310 0.008 0.000 0.472 46 G N 0.000 108.804 108.800 0.006 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 46 G CA 0.000 45.103 45.100 0.006 0.000 0.502 46 G HN 0.000 8.294 8.290 0.007 0.000 0.925