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 2vho_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE KR 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 0.000 176.126 176.117 0.014 0.000 1.063 3 I CA 0.000 61.313 61.300 0.022 0.000 1.566 3 I CB 0.000 38.014 38.000 0.023 0.000 1.214 4 K N 2.793 123.200 120.400 0.011 0.000 2.316 4 K HA 0.710 5.030 4.320 0.000 0.000 0.267 4 K C -0.365 176.228 176.600 -0.011 0.000 1.025 4 K CA -0.241 56.047 56.287 0.002 0.000 0.896 4 K CB 1.430 33.932 32.500 0.002 0.000 1.124 4 K HN 0.229 nan 8.250 nan 0.000 0.451 5 V N 2.722 122.625 119.914 -0.019 0.000 3.485 5 V HA 0.676 4.796 4.120 0.000 0.000 0.293 5 V C -0.273 175.805 176.094 -0.027 0.000 1.253 5 V CA -1.111 61.166 62.300 -0.039 0.000 0.991 5 V CB 1.263 33.056 31.823 -0.049 0.000 1.252 5 V HN 0.877 nan 8.190 nan 0.000 0.473 6 R N -0.044 120.440 120.500 -0.026 0.000 8.417 6 R HA -0.028 4.312 4.340 0.000 0.000 0.240 6 R C -1.601 174.691 176.300 -0.012 0.000 0.830 6 R CA -0.061 56.028 56.100 -0.017 0.000 2.023 6 R CB -0.662 29.627 30.300 -0.018 0.000 1.179 6 R HN 0.982 nan 8.270 nan 0.000 0.993 7 E N 1.660 121.854 120.200 -0.010 0.000 2.435 7 E HA 0.431 4.781 4.350 0.000 0.000 0.272 7 E C -1.479 175.076 176.600 -0.075 0.000 1.031 7 E CA -1.089 55.310 56.400 -0.001 0.000 0.872 7 E CB 1.214 30.976 29.700 0.103 0.000 1.588 7 E HN 0.553 nan 8.360 nan 0.000 0.460 8 N N 0.666 119.310 118.700 -0.093 0.000 2.328 8 N HA 0.445 5.185 4.740 0.000 0.000 0.299 8 N C -1.831 173.460 175.510 -0.365 0.000 1.179 8 N CA -0.301 52.641 53.050 -0.181 0.000 0.793 8 N CB 1.314 39.745 38.487 -0.093 0.000 1.366 8 N HN 0.539 nan 8.380 nan 0.000 0.493 9 E N 0.550 120.499 120.200 -0.418 0.000 5.278 9 E HA -0.085 4.265 4.350 0.000 0.000 0.173 9 E C -2.628 173.285 176.600 -1.144 0.000 1.365 9 E CA -0.253 55.795 56.400 -0.585 0.000 1.205 9 E CB -0.589 28.894 29.700 -0.363 0.000 1.015 9 E HN 0.405 nan 8.360 nan 0.000 0.350 10 P HA 0.048 nan 4.420 nan 0.000 0.257 10 P C -0.104 177.028 177.300 -0.280 0.000 1.189 10 P CA 0.426 63.274 63.100 -0.420 0.000 0.780 10 P CB -0.370 31.217 31.700 -0.188 0.000 0.772 11 F N 0.075 120.017 119.950 -0.013 0.000 2.496 11 F HA 0.228 4.755 4.527 0.000 0.000 0.373 11 F C -0.206 175.586 175.800 -0.012 0.000 1.379 11 F CA -2.320 55.673 58.000 -0.011 0.000 1.066 11 F CB -1.776 37.218 39.000 -0.010 0.000 1.338 11 F HN 0.034 nan 8.300 nan 0.000 0.505 12 D N 2.155 122.722 120.400 0.278 0.000 5.309 12 D HA -0.165 4.475 4.640 0.000 0.000 0.182 12 D C 1.311 177.698 176.300 0.145 0.000 1.247 12 D CA 0.856 54.962 54.000 0.176 0.000 0.736 12 D CB 0.060 40.913 40.800 0.089 0.000 1.212 12 D HN 0.404 nan 8.370 nan 0.000 0.637 13 V N 1.107 121.126 119.914 0.175 0.000 2.263 13 V HA 0.280 4.400 4.120 0.000 0.000 0.188 13 V C 1.048 177.128 176.094 -0.023 0.000 0.949 13 V CA 2.088 64.367 62.300 -0.035 0.000 1.133 13 V CB 0.380 32.091 31.823 -0.187 0.000 0.705 13 V HN 0.605 nan 8.190 nan 0.000 0.463 14 A N -2.499 120.298 122.820 -0.039 0.000 5.274 14 A HA 0.531 4.851 4.320 0.000 0.000 0.127 14 A C 0.392 177.942 177.584 -0.057 0.000 1.033 14 A CA 0.198 52.227 52.037 -0.012 0.000 1.722 14 A CB -0.277 18.735 19.000 0.019 0.000 2.569 14 A HN 1.593 nan 8.150 nan 0.000 1.155 15 L N -1.359 119.850 121.223 -0.023 0.000 4.937 15 L HA -0.238 4.102 4.340 0.000 0.000 0.422 15 L C 1.134 177.931 176.870 -0.121 0.000 1.059 15 L CA 1.542 56.193 54.840 -0.315 0.000 1.111 15 L CB -0.718 40.876 42.059 -0.776 0.000 2.033 15 L HN 0.748 nan 8.230 nan 0.000 0.708 16 R N -0.039 120.479 120.500 0.030 0.000 2.275 16 R HA 0.061 4.401 4.340 0.000 0.000 0.199 16 R C 1.853 178.229 176.300 0.127 0.000 0.989 16 R CA 1.133 57.264 56.100 0.053 0.000 1.016 16 R CB -0.302 30.019 30.300 0.035 0.000 0.918 16 R HN 0.643 nan 8.270 nan 0.000 0.473 17 R N -0.467 120.163 120.500 0.216 0.000 2.240 17 R HA 0.105 4.445 4.340 0.000 0.000 0.203 17 R C 0.834 177.275 176.300 0.236 0.000 1.011 17 R CA 0.613 56.828 56.100 0.192 0.000 1.007 17 R CB -0.367 30.024 30.300 0.153 0.000 0.911 17 R HN 0.060 nan 8.270 nan 0.000 0.468 18 F N 2.178 122.129 119.950 0.002 0.000 2.202 18 F HA -0.075 4.452 4.527 0.000 0.000 0.301 18 F C 1.514 177.316 175.800 0.003 0.000 1.082 18 F CA 1.275 59.276 58.000 0.001 0.000 1.313 18 F CB -0.097 38.904 39.000 0.003 0.000 1.024 18 F HN -0.080 nan 8.300 nan 0.000 0.495 19 K N -0.576 119.940 120.400 0.194 0.000 2.358 19 K HA 0.133 4.453 4.320 0.000 0.000 0.197 19 K C 1.763 178.404 176.600 0.068 0.000 1.025 19 K CA -0.008 56.341 56.287 0.104 0.000 1.104 19 K CB -0.094 32.455 32.500 0.081 0.000 0.855 19 K HN -0.005 nan 8.250 nan 0.000 0.531 20 R N 0.449 120.992 120.500 0.071 0.000 2.235 20 R HA -0.011 4.329 4.340 0.000 0.000 0.213 20 R C 0.071 176.385 176.300 0.024 0.000 1.059 20 R CA 1.403 57.529 56.100 0.044 0.000 0.997 20 R CB 0.206 30.533 30.300 0.044 0.000 0.884 20 R HN 0.118 nan 8.270 nan 0.000 0.462 21 S N -1.191 114.520 115.700 0.018 0.000 2.525 21 S HA 0.141 4.611 4.470 0.000 0.000 0.242 21 S C 0.552 175.156 174.600 0.006 0.000 1.164 21 S CA -0.634 57.567 58.200 0.001 0.000 1.154 21 S CB 0.060 63.247 63.200 -0.021 0.000 0.875 21 S HN 0.442 nan 8.310 nan 0.000 0.482 22 C N -2.210 117.100 119.300 0.017 0.000 4.015 22 C HA 0.590 5.050 4.460 0.000 0.000 0.323 22 C C 0.640 175.640 174.990 0.017 0.000 1.724 22 C CA -0.427 58.601 59.018 0.016 0.000 1.828 22 C CB -0.644 27.109 27.740 0.022 0.000 3.083 22 C HN 0.551 nan 8.230 nan 0.000 0.640 23 E N 0.284 120.495 120.200 0.018 0.000 4.085 23 E HA 0.174 4.524 4.350 0.000 0.000 0.164 23 E C -0.604 176.007 176.600 0.017 0.000 1.359 23 E CA -0.452 55.958 56.400 0.017 0.000 0.928 23 E CB 0.118 29.829 29.700 0.018 0.000 2.577 23 E HN 0.107 nan 8.360 nan 0.000 0.819 24 K N -0.781 119.630 120.400 0.019 0.000 1.614 24 K HA -0.237 4.083 4.320 0.000 0.000 0.598 24 K C 0.926 177.535 176.600 0.015 0.000 1.905 24 K CA 1.023 57.320 56.287 0.018 0.000 0.893 24 K CB -1.635 30.877 32.500 0.020 0.000 1.564 24 K HN 0.560 nan 8.250 nan 0.000 0.601 25 A N 1.188 124.017 122.820 0.015 0.000 2.194 25 A HA -0.096 4.224 4.320 0.000 0.000 0.220 25 A C 2.118 179.711 177.584 0.016 0.000 1.162 25 A CA 2.884 54.929 52.037 0.014 0.000 0.674 25 A CB -1.003 18.005 19.000 0.013 0.000 0.789 25 A HN 0.745 nan 8.150 nan 0.000 0.470 26 G N -0.683 108.127 108.800 0.016 0.000 2.679 26 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 26 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 26 G C 1.356 176.269 174.900 0.022 0.000 1.267 26 G CA 1.188 46.299 45.100 0.018 0.000 0.799 26 G HN 0.621 nan 8.290 nan 0.000 0.606 27 V N 0.992 120.917 119.914 0.019 0.000 3.602 27 V HA 0.352 4.472 4.120 0.000 0.000 0.289 27 V C 1.882 177.985 176.094 0.015 0.000 1.265 27 V CA 0.421 62.733 62.300 0.020 0.000 1.202 27 V CB 0.008 31.840 31.823 0.016 0.000 1.012 27 V HN 0.410 nan 8.190 nan 0.000 0.431 28 L N -0.513 120.718 121.223 0.014 0.000 2.388 28 L HA 0.255 4.595 4.340 0.000 0.000 0.209 28 L C 2.460 179.332 176.870 0.004 0.000 1.061 28 L CA 1.253 56.097 54.840 0.007 0.000 0.834 28 L CB -0.211 41.852 42.059 0.007 0.000 1.029 28 L HN 0.373 nan 8.230 nan 0.000 0.473 29 A N -0.268 122.561 122.820 0.015 0.000 1.940 29 A HA -0.272 4.048 4.320 0.000 0.000 0.219 29 A C 2.068 179.659 177.584 0.013 0.000 1.176 29 A CA 1.898 53.946 52.037 0.019 0.000 0.631 29 A CB -0.507 18.518 19.000 0.040 0.000 0.814 29 A HN 0.518 nan 8.150 nan 0.000 0.446 30 E N -0.633 119.591 120.200 0.040 0.000 2.110 30 E HA -0.122 4.228 4.350 0.000 0.000 0.193 30 E C 1.721 178.287 176.600 -0.057 0.000 0.988 30 E CA 1.479 57.910 56.400 0.051 0.000 0.804 30 E CB -0.001 29.750 29.700 0.086 0.000 0.745 30 E HN 0.428 nan 8.360 nan 0.000 0.458 31 V N 0.106 119.997 119.914 -0.038 0.000 2.949 31 V HA -0.038 4.082 4.120 0.000 0.000 0.245 31 V C 2.074 178.136 176.094 -0.054 0.000 1.086 31 V CA 0.559 62.830 62.300 -0.048 0.000 1.097 31 V CB -0.306 31.504 31.823 -0.020 0.000 0.762 31 V HN 0.194 nan 8.190 nan 0.000 0.470 32 R N 0.625 121.099 120.500 -0.043 0.000 2.474 32 R HA -0.279 4.061 4.340 0.000 0.000 0.204 32 R C 2.362 178.636 176.300 -0.043 0.000 1.005 32 R CA 2.723 58.801 56.100 -0.036 0.000 0.764 32 R CB -0.379 29.904 30.300 -0.030 0.000 0.800 32 R HN 0.363 nan 8.270 nan 0.000 0.419 33 R N 0.360 120.825 120.500 -0.058 0.000 1.966 33 R HA -0.065 4.275 4.340 0.000 0.000 0.170 33 R C 0.300 176.561 176.300 -0.066 0.000 1.036 33 R CA 1.171 57.239 56.100 -0.054 0.000 1.316 33 R CB -0.149 30.118 30.300 -0.055 0.000 0.696 33 R HN 0.351 nan 8.270 nan 0.000 0.572 34 R N 0.445 120.886 120.500 -0.100 0.000 2.797 34 R HA 0.321 4.661 4.340 0.000 0.000 0.251 34 R C 0.155 176.278 176.300 -0.296 0.000 1.107 34 R CA -0.672 55.383 56.100 -0.074 0.000 1.084 34 R CB 0.305 30.655 30.300 0.083 0.000 1.205 34 R HN 0.340 nan 8.270 nan 0.000 0.515 35 E N -0.370 119.642 120.200 -0.313 0.000 4.471 35 E HA 0.147 4.497 4.350 0.000 0.000 0.438 35 E C 0.015 175.831 176.600 -1.307 0.000 1.497 35 E CA 0.084 56.039 56.400 -0.742 0.000 2.657 35 E CB 0.103 29.425 29.700 -0.630 0.000 1.488 35 E HN 0.494 nan 8.360 nan 0.000 0.743 36 F N -2.663 116.571 119.950 -1.193 0.000 2.531 36 F HA 0.075 4.602 4.527 0.000 0.000 0.273 36 F C 0.355 175.862 175.800 -0.488 0.000 0.960 36 F CA -0.075 57.517 58.000 -0.679 0.000 1.207 36 F CB 0.388 39.217 39.000 -0.286 0.000 1.012 36 F HN 0.485 nan 8.300 nan 0.000 0.738 37 Y N -0.285 120.123 120.300 0.181 0.000 2.783 37 Y HA -0.505 4.045 4.550 0.000 0.000 0.474 37 Y C 1.850 177.800 175.900 0.083 0.000 1.145 37 Y CA 1.415 59.573 58.100 0.097 0.000 2.768 37 Y CB -1.550 36.948 38.460 0.063 0.000 1.125 37 Y HN 0.168 nan 8.280 nan 0.000 0.605 38 E N 1.057 121.429 120.200 0.287 0.000 2.399 38 E HA 0.188 4.538 4.350 0.000 0.000 0.205 38 E C 1.208 177.883 176.600 0.124 0.000 0.906 38 E CA 0.770 57.265 56.400 0.160 0.000 0.998 38 E CB -0.182 29.597 29.700 0.132 0.000 1.002 38 E HN 0.564 nan 8.360 nan 0.000 0.501 39 K N 1.861 122.370 120.400 0.181 0.000 2.211 39 K HA -0.049 4.271 4.320 0.000 0.000 0.204 39 K C -0.745 175.843 176.600 -0.020 0.000 1.047 39 K CA 1.491 57.860 56.287 0.136 0.000 0.935 39 K CB -0.991 31.701 32.500 0.318 0.000 0.728 39 K HN 0.320 nan 8.250 nan 0.000 0.452 40 P HA -0.038 nan 4.420 nan 0.000 0.224 40 P C 0.701 177.959 177.300 -0.071 0.000 1.157 40 P CA 1.117 64.127 63.100 -0.150 0.000 0.799 40 P CB 0.110 31.751 31.700 -0.099 0.000 0.809 41 T N 0.089 114.636 114.554 -0.011 0.000 2.803 41 T HA -0.080 4.270 4.350 0.000 0.000 0.269 41 T C 1.179 175.870 174.700 -0.016 0.000 1.052 41 T CA 2.029 64.127 62.100 -0.002 0.000 1.136 41 T CB -0.889 67.995 68.868 0.026 0.000 0.864 41 T HN 0.326 nan 8.240 nan 0.000 0.467 42 T N -1.014 113.527 114.554 -0.022 0.000 3.585 42 T HA 0.651 5.001 4.350 0.000 0.000 0.252 42 T C 0.065 174.724 174.700 -0.069 0.000 1.382 42 T CA -0.596 61.485 62.100 -0.032 0.000 1.584 42 T CB 0.959 69.823 68.868 -0.006 0.000 0.892 42 T HN -0.032 nan 8.240 nan 0.000 0.671 43 E N 0.824 120.951 120.200 -0.122 0.000 2.701 43 E HA 0.315 4.665 4.350 0.000 0.000 0.201 43 E C 1.862 178.359 176.600 -0.172 0.000 0.961 43 E CA 0.038 56.325 56.400 -0.187 0.000 1.659 43 E CB 0.413 29.886 29.700 -0.378 0.000 1.970 43 E HN 0.314 nan 8.360 nan 0.000 1.021 44 R N 0.126 120.532 120.500 -0.158 0.000 2.156 44 R HA 0.264 4.604 4.340 0.000 0.000 0.207 44 R C 1.057 177.312 176.300 -0.075 0.000 1.040 44 R CA 0.528 56.559 56.100 -0.114 0.000 1.013 44 R CB 0.312 30.547 30.300 -0.109 0.000 0.931 44 R HN -0.154 nan 8.270 nan 0.000 0.465 45 K N 0.163 120.523 120.400 -0.067 0.000 2.446 45 K HA 0.068 4.388 4.320 0.000 0.000 0.203 45 K C 1.195 177.772 176.600 -0.038 0.000 1.027 45 K CA 0.102 56.363 56.287 -0.044 0.000 1.166 45 K CB 0.598 33.078 32.500 -0.033 0.000 0.869 45 K HN -0.033 nan 8.250 nan 0.000 0.504 46 R N -1.125 119.346 120.500 -0.048 0.000 3.062 46 R HA 0.169 4.509 4.340 0.000 0.000 0.161 46 R C 1.004 177.280 176.300 -0.040 0.000 0.778 46 R CA 0.541 56.618 56.100 -0.037 0.000 1.168 46 R CB -0.259 30.022 30.300 -0.031 0.000 1.618 46 R HN 0.004 nan 8.270 nan 0.000 0.566 47 A N 1.732 124.519 122.820 -0.056 0.000 2.250 47 A HA 0.019 4.339 4.320 0.000 0.000 0.208 47 A C 1.216 178.772 177.584 -0.047 0.000 1.254 47 A CA 0.899 52.906 52.037 -0.051 0.000 0.858 47 A CB -0.406 18.554 19.000 -0.068 0.000 0.820 47 A HN 0.497 nan 8.150 nan 0.000 0.484 48 K N -1.088 119.286 120.400 -0.043 0.000 2.314 48 K HA 0.349 4.669 4.320 0.000 0.000 0.198 48 K C 1.515 178.099 176.600 -0.027 0.000 1.045 48 K CA 1.170 57.435 56.287 -0.036 0.000 0.988 48 K CB -0.482 31.996 32.500 -0.036 0.000 0.783 48 K HN 0.120 nan 8.250 nan 0.000 0.484 49 A N 0.829 123.635 122.820 -0.024 0.000 2.070 49 A HA -0.106 4.214 4.320 0.000 0.000 0.220 49 A C 2.313 179.887 177.584 -0.017 0.000 1.159 49 A CA 1.599 53.626 52.037 -0.018 0.000 0.656 49 A CB -0.875 18.116 19.000 -0.015 0.000 0.800 49 A HN 0.413 nan 8.150 nan 0.000 0.453 50 S N -0.677 115.011 115.700 -0.020 0.000 2.382 50 S HA 0.072 4.542 4.470 0.000 0.000 0.228 50 S C 1.115 175.704 174.600 -0.018 0.000 1.027 50 S CA 1.034 59.223 58.200 -0.019 0.000 0.991 50 S CB -0.277 62.910 63.200 -0.022 0.000 0.823 50 S HN 0.810 nan 8.310 nan 0.000 0.469 51 A N 0.550 123.358 122.820 -0.020 0.000 2.654 51 A HA 0.657 4.977 4.320 0.000 0.000 0.345 51 A C 0.131 177.704 177.584 -0.017 0.000 1.368 51 A CA -0.381 51.644 52.037 -0.019 0.000 0.895 51 A CB 0.906 19.892 19.000 -0.023 0.000 1.143 51 A HN 0.321 nan 8.150 nan 0.000 0.490 52 V N 1.216 121.122 119.914 -0.014 0.000 3.380 52 V HA 0.415 4.535 4.120 0.000 0.000 0.277 52 V C 0.033 176.120 176.094 -0.011 0.000 1.590 52 V CA 0.911 63.203 62.300 -0.013 0.000 1.019 52 V CB -0.033 31.783 31.823 -0.012 0.000 0.828 52 V HN 0.738 nan 8.190 nan 0.000 0.427 53 K N -0.079 120.314 120.400 -0.011 0.000 2.685 53 K HA 0.705 5.025 4.320 0.000 0.000 0.290 53 K C -1.010 175.583 176.600 -0.010 0.000 1.018 53 K CA 0.265 56.546 56.287 -0.010 0.000 0.860 53 K CB 2.262 34.757 32.500 -0.009 0.000 1.498 53 K HN 0.187 nan 8.250 nan 0.000 0.390 54 R N 0.000 120.494 120.500 -0.010 0.000 2.786 54 R HA 0.000 4.340 4.340 0.000 0.000 0.208 54 R CA 0.000 nan 56.100 nan 0.000 0.921 54 R CB 0.000 nan 30.300 nan 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535