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 3i21_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.221 176.117 0.173 0.000 1.063 3 I CA 0.000 61.395 61.300 0.159 0.000 1.566 3 I CB 0.000 38.151 38.000 0.253 0.000 1.214 4 K N 1.246 121.704 120.400 0.097 0.000 6.011 4 K HA -0.115 4.205 4.320 -0.000 0.000 0.669 4 K C -1.371 175.253 176.600 0.039 0.000 2.113 4 K CA 0.548 56.873 56.287 0.064 0.000 1.547 4 K CB -1.581 30.955 32.500 0.060 0.000 1.839 4 K HN 0.299 nan 8.250 nan 0.000 0.287 5 V N 4.585 124.514 119.914 0.025 0.000 2.555 5 V HA 0.196 4.316 4.120 -0.000 0.000 0.283 5 V C 1.045 177.151 176.094 0.021 0.000 1.020 5 V CA -0.790 61.516 62.300 0.010 0.000 0.883 5 V CB 1.353 33.186 31.823 0.017 0.000 1.030 5 V HN 0.797 nan 8.190 nan 0.000 0.448 6 R N 1.782 122.293 120.500 0.018 0.000 2.062 6 R HA 0.283 4.623 4.340 -0.000 0.000 0.218 6 R C -0.058 176.268 176.300 0.044 0.000 1.161 6 R CA 0.079 56.191 56.100 0.020 0.000 0.994 6 R CB 0.167 30.472 30.300 0.007 0.000 0.888 6 R HN 0.701 nan 8.270 nan 0.000 0.442 7 E N 1.869 122.113 120.200 0.073 0.000 3.730 7 E HA -0.215 4.135 4.350 -0.000 0.000 0.210 7 E C -0.676 175.950 176.600 0.042 0.000 2.009 7 E CA -0.093 56.413 56.400 0.178 0.000 0.925 7 E CB -0.546 29.387 29.700 0.388 0.000 0.994 7 E HN 0.235 nan 8.360 nan 0.000 0.339 8 N N 1.887 120.585 118.700 -0.005 0.000 2.237 8 N HA 0.029 4.769 4.740 -0.000 0.000 0.261 8 N C -0.535 174.763 175.510 -0.353 0.000 1.267 8 N CA 1.011 53.985 53.050 -0.127 0.000 0.901 8 N CB 0.422 38.876 38.487 -0.056 0.000 0.986 8 N HN 0.448 nan 8.380 nan 0.000 0.450 9 E N -2.274 117.759 120.200 -0.279 0.000 8.951 9 E HA -0.154 4.196 4.350 -0.000 0.000 0.467 9 E C -2.634 173.569 176.600 -0.662 0.000 1.277 9 E CA 0.591 56.784 56.400 -0.345 0.000 2.218 9 E CB -0.901 28.724 29.700 -0.125 0.000 1.018 9 E HN 0.510 nan 8.360 nan 0.000 0.336 10 P HA 0.427 nan 4.420 nan 0.000 0.291 10 P C -1.027 176.129 177.300 -0.239 0.000 1.340 10 P CA -0.105 62.796 63.100 -0.332 0.000 0.799 10 P CB -0.164 31.462 31.700 -0.124 0.000 0.917 11 F N -0.249 119.696 119.950 -0.009 0.000 2.878 11 F HA 0.377 4.904 4.527 -0.000 0.000 0.322 11 F C -1.129 174.666 175.800 -0.008 0.000 1.154 11 F CA -1.512 56.483 58.000 -0.009 0.000 0.896 11 F CB 0.285 39.279 39.000 -0.010 0.000 1.313 11 F HN 0.144 nan 8.300 nan 0.000 0.451 12 D N 0.632 121.234 120.400 0.338 0.000 2.740 12 D HA 0.227 4.867 4.640 -0.000 0.000 0.301 12 D C -1.141 175.242 176.300 0.138 0.000 1.408 12 D CA 0.013 54.141 54.000 0.214 0.000 0.808 12 D CB 0.933 41.796 40.800 0.105 0.000 1.128 12 D HN 0.627 nan 8.370 nan 0.000 0.465 13 V N 1.047 121.021 119.914 0.100 0.000 2.381 13 V HA 0.477 4.597 4.120 -0.000 0.000 0.257 13 V C 1.410 177.490 176.094 -0.023 0.000 1.057 13 V CA 0.428 62.706 62.300 -0.037 0.000 1.013 13 V CB -0.179 31.531 31.823 -0.188 0.000 1.069 13 V HN 0.346 nan 8.190 nan 0.000 0.484 14 A N 7.158 129.982 122.820 0.007 0.000 1.842 14 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 14 A C 1.274 178.850 177.584 -0.014 0.000 1.206 14 A CA 1.640 53.684 52.037 0.012 0.000 0.630 14 A CB -0.907 18.102 19.000 0.015 0.000 0.839 14 A HN 2.279 nan 8.150 nan 0.000 0.447 15 L N -3.098 118.111 121.223 -0.024 0.000 3.181 15 L HA -0.119 4.221 4.340 -0.000 0.000 0.569 15 L C -0.520 176.342 176.870 -0.013 0.000 1.002 15 L CA 1.023 55.844 54.840 -0.032 0.000 1.276 15 L CB -1.125 40.892 42.059 -0.070 0.000 1.285 15 L HN 0.411 nan 8.230 nan 0.000 0.642 16 R N 2.582 123.087 120.500 0.008 0.000 2.587 16 R HA 0.475 4.815 4.340 -0.000 0.000 0.283 16 R C 0.934 177.268 176.300 0.057 0.000 1.472 16 R CA -0.551 55.570 56.100 0.035 0.000 1.578 16 R CB 0.436 30.760 30.300 0.040 0.000 1.130 16 R HN 0.770 nan 8.270 nan 0.000 0.602 17 R N 0.860 121.399 120.500 0.065 0.000 2.062 17 R HA 0.130 4.470 4.340 -0.000 0.000 0.229 17 R C 1.325 177.745 176.300 0.200 0.000 1.128 17 R CA 1.403 57.562 56.100 0.099 0.000 0.960 17 R CB -0.505 29.842 30.300 0.078 0.000 0.855 17 R HN 0.460 nan 8.270 nan 0.000 0.432 18 F N 1.340 121.286 119.950 -0.007 0.000 2.147 18 F HA -0.334 4.193 4.527 -0.000 0.000 0.301 18 F C 1.949 177.746 175.800 -0.005 0.000 1.084 18 F CA 0.783 58.780 58.000 -0.005 0.000 1.268 18 F CB 0.073 39.072 39.000 -0.002 0.000 1.009 18 F HN -0.045 nan 8.300 nan 0.000 0.486 19 K N 0.485 120.974 120.400 0.149 0.000 1.991 19 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 19 K C 1.522 178.135 176.600 0.022 0.000 1.049 19 K CA 1.307 57.626 56.287 0.053 0.000 0.932 19 K CB -0.730 31.799 32.500 0.049 0.000 0.717 19 K HN 0.132 nan 8.250 nan 0.000 0.441 20 R N 0.592 121.117 120.500 0.040 0.000 2.346 20 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 20 R C 1.704 178.014 176.300 0.016 0.000 1.052 20 R CA 0.273 56.387 56.100 0.023 0.000 1.116 20 R CB -0.623 29.694 30.300 0.029 0.000 1.003 20 R HN 0.164 nan 8.270 nan 0.000 0.482 21 S N -1.315 114.385 115.700 0.000 0.000 2.979 21 S HA 0.065 4.535 4.470 -0.000 0.000 0.243 21 S C 1.289 175.827 174.600 -0.104 0.000 1.036 21 S CA 0.232 58.414 58.200 -0.031 0.000 0.846 21 S CB 0.082 63.286 63.200 0.006 0.000 0.806 21 S HN 0.406 nan 8.310 nan 0.000 0.568 22 C N 1.561 120.757 119.300 -0.173 0.000 2.680 22 C HA 0.498 4.958 4.460 -0.000 0.000 0.083 22 C C 1.945 176.866 174.990 -0.115 0.000 2.335 22 C CA -0.327 58.579 59.018 -0.187 0.000 1.532 22 C CB -1.177 26.380 27.740 -0.305 0.000 2.431 22 C HN 0.637 nan 8.230 nan 0.000 0.331 23 E N 0.936 121.069 120.200 -0.112 0.000 2.931 23 E HA 0.060 4.410 4.350 -0.000 0.000 0.396 23 E C 0.404 176.973 176.600 -0.052 0.000 0.760 23 E CA 0.920 57.275 56.400 -0.074 0.000 2.407 23 E CB -0.186 29.474 29.700 -0.066 0.000 1.219 23 E HN 0.442 nan 8.360 nan 0.000 0.546 24 K N -1.144 119.233 120.400 -0.038 0.000 1.443 24 K HA -0.298 4.022 4.320 -0.000 0.000 0.676 24 K C 0.557 177.140 176.600 -0.028 0.000 1.943 24 K CA 1.471 57.744 56.287 -0.023 0.000 1.018 24 K CB -1.500 30.990 32.500 -0.016 0.000 1.829 24 K HN 0.392 nan 8.250 nan 0.000 0.539 25 A N 0.396 123.203 122.820 -0.022 0.000 2.070 25 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 25 A C 2.278 179.843 177.584 -0.033 0.000 1.159 25 A CA 2.623 54.645 52.037 -0.026 0.000 0.656 25 A CB -1.299 17.690 19.000 -0.018 0.000 0.800 25 A HN 1.133 nan 8.150 nan 0.000 0.453 26 G N -0.190 108.591 108.800 -0.032 0.000 2.703 26 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.222 26 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.222 26 G C 1.307 176.178 174.900 -0.047 0.000 1.183 26 G CA 1.855 46.933 45.100 -0.036 0.000 0.775 26 G HN 0.615 nan 8.290 nan 0.000 0.615 27 V N 0.477 120.360 119.914 -0.052 0.000 3.647 27 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 27 V C 2.124 178.180 176.094 -0.065 0.000 1.314 27 V CA 0.806 63.070 62.300 -0.061 0.000 1.125 27 V CB 0.410 32.197 31.823 -0.060 0.000 0.907 27 V HN 0.387 nan 8.190 nan 0.000 0.434 28 L N 0.960 122.150 121.223 -0.055 0.000 2.121 28 L HA 0.232 4.572 4.340 -0.000 0.000 0.200 28 L C 2.586 179.420 176.870 -0.060 0.000 1.077 28 L CA 1.673 56.481 54.840 -0.053 0.000 0.766 28 L CB -0.500 41.536 42.059 -0.038 0.000 0.931 28 L HN 0.161 nan 8.230 nan 0.000 0.452 29 A N -0.085 122.705 122.820 -0.050 0.000 1.927 29 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 29 A C 1.998 179.531 177.584 -0.084 0.000 1.185 29 A CA 2.168 54.175 52.037 -0.050 0.000 0.639 29 A CB -0.881 18.099 19.000 -0.033 0.000 0.820 29 A HN 0.671 nan 8.150 nan 0.000 0.451 30 E N -0.429 119.711 120.200 -0.100 0.000 2.072 30 E HA -0.225 4.125 4.350 -0.000 0.000 0.218 30 E C 1.721 178.192 176.600 -0.216 0.000 1.051 30 E CA 1.947 58.250 56.400 -0.162 0.000 0.880 30 E CB -0.556 29.061 29.700 -0.137 0.000 0.783 30 E HN 0.476 nan 8.360 nan 0.000 0.473 31 V N -0.263 119.555 119.914 -0.160 0.000 2.214 31 V HA -0.189 3.931 4.120 -0.000 0.000 0.132 31 V C 1.876 177.898 176.094 -0.121 0.000 0.813 31 V CA 0.843 63.053 62.300 -0.151 0.000 1.369 31 V CB -0.390 31.370 31.823 -0.106 0.000 0.817 31 V HN 0.498 nan 8.190 nan 0.000 0.415 32 R N 0.161 120.613 120.500 -0.079 0.000 4.074 32 R HA -0.229 4.111 4.340 -0.000 0.000 0.379 32 R C 0.534 176.810 176.300 -0.041 0.000 0.711 32 R CA 2.224 58.292 56.100 -0.052 0.000 1.712 32 R CB -0.514 29.758 30.300 -0.045 0.000 2.173 32 R HN 0.704 nan 8.270 nan 0.000 0.449 33 R N 0.781 121.248 120.500 -0.056 0.000 2.560 33 R HA 0.231 4.571 4.340 -0.000 0.000 0.267 33 R C -1.103 175.192 176.300 -0.008 0.000 1.150 33 R CA 0.137 56.226 56.100 -0.018 0.000 0.997 33 R CB 1.086 31.393 30.300 0.012 0.000 1.250 33 R HN 0.365 nan 8.270 nan 0.000 0.433 34 R N 2.154 122.669 120.500 0.025 0.000 1.711 34 R HA -0.269 4.071 4.340 -0.000 0.000 0.305 34 R C -0.593 175.767 176.300 0.100 0.000 1.357 34 R CA 1.307 57.452 56.100 0.076 0.000 1.372 34 R CB 0.125 30.502 30.300 0.128 0.000 3.682 34 R HN 0.822 nan 8.270 nan 0.000 0.359 35 E N 2.036 122.299 120.200 0.104 0.000 2.461 35 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 35 E C -0.070 176.772 176.600 0.404 0.000 1.143 35 E CA 1.257 57.732 56.400 0.126 0.000 0.994 35 E CB 0.284 30.038 29.700 0.091 0.000 0.973 35 E HN 0.403 nan 8.360 nan 0.000 0.457 36 F N 0.466 120.411 119.950 -0.009 0.000 2.268 36 F HA 0.121 4.648 4.527 -0.000 0.000 0.262 36 F C 0.863 176.741 175.800 0.129 0.000 0.910 36 F CA 0.073 58.096 58.000 0.038 0.000 1.142 36 F CB 0.050 39.059 39.000 0.015 0.000 1.229 36 F HN 0.669 nan 8.300 nan 0.000 0.781 37 Y N 0.514 120.939 120.300 0.208 0.000 2.763 37 Y HA -0.452 4.098 4.550 -0.000 0.000 0.475 37 Y C 0.785 176.727 175.900 0.070 0.000 1.111 37 Y CA 1.524 59.685 58.100 0.101 0.000 2.854 37 Y CB -0.796 37.703 38.460 0.063 0.000 1.106 37 Y HN 0.012 nan 8.280 nan 0.000 0.605 38 E N 0.883 121.223 120.200 0.233 0.000 2.939 38 E HA 0.141 4.491 4.350 -0.000 0.000 0.215 38 E C 0.393 177.004 176.600 0.018 0.000 1.025 38 E CA 0.091 56.543 56.400 0.086 0.000 1.259 38 E CB 1.077 30.782 29.700 0.008 0.000 1.228 38 E HN 0.409 nan 8.360 nan 0.000 0.443 39 K N 0.701 121.096 120.400 -0.008 0.000 2.387 39 K HA 0.103 4.423 4.320 -0.000 0.000 0.197 39 K C -1.064 175.434 176.600 -0.170 0.000 1.127 39 K CA 0.000 56.180 56.287 -0.180 0.000 0.950 39 K CB 0.276 32.520 32.500 -0.427 0.000 1.017 39 K HN 0.003 nan 8.250 nan 0.000 0.519 40 P HA 0.021 nan 4.420 nan 0.000 0.240 40 P C 0.528 177.885 177.300 0.094 0.000 1.190 40 P CA 0.889 64.086 63.100 0.161 0.000 0.781 40 P CB 0.453 32.387 31.700 0.391 0.000 0.931 41 T N 0.624 115.216 114.554 0.064 0.000 2.643 41 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 41 T C 2.037 176.751 174.700 0.023 0.000 1.045 41 T CA 2.692 64.819 62.100 0.045 0.000 1.155 41 T CB -1.457 67.432 68.868 0.035 0.000 0.863 41 T HN 0.324 nan 8.240 nan 0.000 0.420 42 T N 0.475 115.030 114.554 0.002 0.000 2.867 42 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 42 T C 1.839 176.536 174.700 -0.004 0.000 1.057 42 T CA 1.497 63.592 62.100 -0.008 0.000 1.136 42 T CB -0.311 68.541 68.868 -0.026 0.000 0.874 42 T HN 0.353 nan 8.240 nan 0.000 0.466 43 E N 1.330 121.529 120.200 -0.001 0.000 2.038 43 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 43 E C 2.381 179.004 176.600 0.038 0.000 1.000 43 E CA 1.298 57.710 56.400 0.019 0.000 0.803 43 E CB -0.147 29.588 29.700 0.058 0.000 0.750 43 E HN 0.469 nan 8.360 nan 0.000 0.448 44 R N -0.011 120.517 120.500 0.047 0.000 2.223 44 R HA 0.160 4.500 4.340 -0.000 0.000 0.198 44 R C 1.834 178.150 176.300 0.027 0.000 0.984 44 R CA 0.977 57.101 56.100 0.041 0.000 1.018 44 R CB 0.019 30.348 30.300 0.048 0.000 0.945 44 R HN -0.000 nan 8.270 nan 0.000 0.479 45 K N -0.355 120.058 120.400 0.023 0.000 2.432 45 K HA 0.019 4.339 4.320 -0.000 0.000 0.196 45 K C 1.023 177.629 176.600 0.010 0.000 1.038 45 K CA 0.597 56.893 56.287 0.015 0.000 0.986 45 K CB 0.287 32.795 32.500 0.013 0.000 0.782 45 K HN -0.012 nan 8.250 nan 0.000 0.485 46 R N -0.814 119.691 120.500 0.009 0.000 2.237 46 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 46 R C 1.744 178.050 176.300 0.009 0.000 0.956 46 R CA 0.682 56.786 56.100 0.006 0.000 1.029 46 R CB 0.082 30.383 30.300 0.001 0.000 0.972 46 R HN 0.109 nan 8.270 nan 0.000 0.493 47 A N 1.774 124.602 122.820 0.014 0.000 2.168 47 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 47 A C 2.111 179.703 177.584 0.012 0.000 1.152 47 A CA 1.053 53.099 52.037 0.015 0.000 0.716 47 A CB -0.276 18.737 19.000 0.021 0.000 0.794 47 A HN 0.220 nan 8.150 nan 0.000 0.465 48 K N 0.226 120.633 120.400 0.011 0.000 2.031 48 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 48 K C 1.974 178.578 176.600 0.007 0.000 1.049 48 K CA 1.176 57.468 56.287 0.009 0.000 0.939 48 K CB -0.405 32.100 32.500 0.009 0.000 0.717 48 K HN 0.268 nan 8.250 nan 0.000 0.438 49 A N 0.977 123.800 122.820 0.006 0.000 2.131 49 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 49 A C 1.938 179.525 177.584 0.005 0.000 1.158 49 A CA 1.825 53.865 52.037 0.005 0.000 0.665 49 A CB -0.389 18.613 19.000 0.003 0.000 0.795 49 A HN 0.444 nan 8.150 nan 0.000 0.460 50 S N 0.058 115.761 115.700 0.006 0.000 2.310 50 S HA 0.160 4.630 4.470 -0.000 0.000 0.201 50 S C 2.175 176.778 174.600 0.006 0.000 1.032 50 S CA 0.653 58.856 58.200 0.006 0.000 0.993 50 S CB -0.785 62.419 63.200 0.008 0.000 0.970 50 S HN 0.813 nan 8.310 nan 0.000 0.446 51 A N 1.257 124.081 122.820 0.006 0.000 2.272 51 A HA 0.032 4.352 4.320 -0.000 0.000 0.213 51 A C 1.982 179.569 177.584 0.005 0.000 1.183 51 A CA 0.662 52.702 52.037 0.006 0.000 0.719 51 A CB -0.968 18.036 19.000 0.006 0.000 0.771 51 A HN 0.329 nan 8.150 nan 0.000 0.484 52 V N -0.531 119.386 119.914 0.005 0.000 2.469 52 V HA -0.170 3.950 4.120 -0.000 0.000 0.251 52 V C 1.479 177.575 176.094 0.003 0.000 1.064 52 V CA 2.299 64.602 62.300 0.004 0.000 1.066 52 V CB -0.625 31.201 31.823 0.004 0.000 0.667 52 V HN 0.631 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.402 120.400 0.003 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.289 56.287 0.003 0.000 0.838 53 K CB 0.000 32.502 32.500 0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543