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 3ofa_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 0.000 175.873 176.117 -0.407 0.000 1.063 3 I CA 0.000 60.902 61.300 -0.664 0.000 1.566 3 I CB 0.000 37.786 38.000 -0.356 0.000 1.214 4 K N 3.856 124.087 120.400 -0.282 0.000 2.164 4 K HA 0.697 5.017 4.320 0.000 0.000 0.258 4 K C -0.426 176.160 176.600 -0.023 0.000 0.951 4 K CA -0.599 55.621 56.287 -0.112 0.000 0.844 4 K CB 2.158 34.614 32.500 -0.072 0.000 1.099 4 K HN 0.095 nan 8.250 nan 0.000 0.435 5 V N -0.751 119.167 119.914 0.006 0.000 2.656 5 V HA 0.648 4.768 4.120 0.000 0.000 0.307 5 V C -0.887 175.207 176.094 -0.000 0.000 1.051 5 V CA -0.998 61.320 62.300 0.029 0.000 0.893 5 V CB 1.556 33.408 31.823 0.050 0.000 0.999 5 V HN 0.795 nan 8.190 nan 0.000 0.426 6 R N 3.126 123.612 120.500 -0.023 0.000 2.412 6 R HA 0.497 4.837 4.340 0.000 0.000 0.304 6 R C -0.973 175.252 176.300 -0.125 0.000 1.066 6 R CA -0.507 55.568 56.100 -0.041 0.000 0.923 6 R CB 1.917 32.204 30.300 -0.021 0.000 1.156 6 R HN 0.782 nan 8.270 nan 0.000 0.513 7 E N 2.271 122.332 120.200 -0.232 0.000 2.216 7 E HA 0.183 4.533 4.350 0.000 0.000 0.279 7 E C 0.034 176.292 176.600 -0.571 0.000 0.997 7 E CA -0.303 55.718 56.400 -0.631 0.000 0.817 7 E CB 1.857 30.781 29.700 -1.292 0.000 1.096 7 E HN 0.493 nan 8.360 nan 0.000 0.393 8 N N 1.856 120.290 118.700 -0.443 0.000 2.031 8 N HA -0.100 4.640 4.740 0.000 0.000 0.226 8 N C 1.300 176.923 175.510 0.190 0.000 1.175 8 N CA 0.439 53.435 53.050 -0.088 0.000 0.987 8 N CB 0.223 38.673 38.487 -0.061 0.000 1.230 8 N HN 0.496 nan 8.380 nan 0.000 0.452 9 E N 0.673 120.983 120.200 0.183 0.000 2.079 9 E HA 0.125 4.475 4.350 0.000 0.000 0.191 9 E C -1.804 174.991 176.600 0.326 0.000 0.961 9 E CA 0.182 56.724 56.400 0.236 0.000 0.823 9 E CB -1.080 28.688 29.700 0.114 0.000 0.789 9 E HN 0.350 nan 8.360 nan 0.000 0.459 10 P HA 0.350 nan 4.420 nan 0.000 0.301 10 P C -0.798 176.811 177.300 0.515 0.000 1.338 10 P CA -0.459 62.807 63.100 0.277 0.000 0.834 10 P CB 0.439 32.225 31.700 0.144 0.000 0.967 11 F N -0.410 119.543 119.950 0.005 0.000 2.875 11 F HA 0.300 4.827 4.527 0.000 0.000 0.313 11 F C -1.320 174.484 175.800 0.006 0.000 0.906 11 F CA -0.757 57.247 58.000 0.006 0.000 0.857 11 F CB -0.143 38.862 39.000 0.008 0.000 3.357 11 F HN 0.242 nan 8.300 nan 0.000 0.285 12 D N -0.308 119.983 120.400 -0.182 0.000 2.756 12 D HA 0.046 4.687 4.640 0.000 0.000 0.661 12 D C -0.748 175.542 176.300 -0.017 0.000 0.574 12 D CA 0.638 54.458 54.000 -0.301 0.000 1.160 12 D CB 0.754 41.408 40.800 -0.243 0.000 1.400 12 D HN 0.497 nan 8.370 nan 0.000 0.314 13 V N 0.971 120.941 119.914 0.095 0.000 2.953 13 V HA 0.654 4.774 4.120 0.000 0.000 0.304 13 V C 1.512 177.702 176.094 0.161 0.000 1.073 13 V CA 0.734 63.094 62.300 0.100 0.000 1.064 13 V CB 1.579 33.449 31.823 0.078 0.000 1.047 13 V HN 0.174 nan 8.190 nan 0.000 0.478 14 A N 3.809 126.695 122.820 0.111 0.000 1.841 14 A HA 0.006 4.326 4.320 0.000 0.000 0.214 14 A C 1.381 179.022 177.584 0.095 0.000 1.195 14 A CA 1.986 54.088 52.037 0.109 0.000 0.611 14 A CB -0.753 18.292 19.000 0.075 0.000 0.835 14 A HN 1.484 nan 8.150 nan 0.000 0.443 15 L N -3.008 118.258 121.223 0.072 0.000 4.884 15 L HA -0.205 4.135 4.340 0.000 0.000 0.430 15 L C 0.838 177.738 176.870 0.052 0.000 1.087 15 L CA 0.959 55.830 54.840 0.052 0.000 1.033 15 L CB -1.824 40.262 42.059 0.044 0.000 2.030 15 L HN 0.540 nan 8.230 nan 0.000 0.762 16 R N 1.058 121.600 120.500 0.069 0.000 2.893 16 R HA 0.235 4.575 4.340 0.000 0.000 0.243 16 R C 1.197 177.556 176.300 0.097 0.000 1.481 16 R CA -0.224 55.935 56.100 0.098 0.000 1.250 16 R CB 0.143 30.502 30.300 0.100 0.000 1.213 16 R HN 0.256 nan 8.270 nan 0.000 0.609 17 R N 1.952 122.500 120.500 0.081 0.000 2.310 17 R HA -0.017 4.323 4.340 0.000 0.000 0.202 17 R C 1.175 177.553 176.300 0.130 0.000 0.933 17 R CA 0.295 56.438 56.100 0.071 0.000 1.054 17 R CB 0.092 30.407 30.300 0.024 0.000 0.985 17 R HN 0.576 nan 8.270 nan 0.000 0.489 18 F N 1.721 121.669 119.950 -0.003 0.000 2.202 18 F HA -0.254 4.273 4.527 0.000 0.000 0.301 18 F C 1.647 177.445 175.800 -0.003 0.000 1.082 18 F CA 1.003 59.000 58.000 -0.005 0.000 1.313 18 F CB 0.356 39.351 39.000 -0.008 0.000 1.024 18 F HN -0.091 nan 8.300 nan 0.000 0.495 19 K N 0.080 120.612 120.400 0.221 0.000 2.365 19 K HA 0.032 4.352 4.320 0.000 0.000 0.197 19 K C 1.474 178.126 176.600 0.086 0.000 1.042 19 K CA 0.391 56.736 56.287 0.097 0.000 0.987 19 K CB -0.276 32.250 32.500 0.043 0.000 0.779 19 K HN 0.257 nan 8.250 nan 0.000 0.484 20 R N 0.543 121.099 120.500 0.094 0.000 2.323 20 R HA 0.043 4.384 4.340 0.000 0.000 0.198 20 R C 1.795 178.136 176.300 0.068 0.000 0.988 20 R CA 0.417 56.555 56.100 0.064 0.000 1.041 20 R CB -0.327 30.003 30.300 0.050 0.000 0.926 20 R HN 0.118 nan 8.270 nan 0.000 0.476 21 S N -1.345 114.420 115.700 0.109 0.000 2.497 21 S HA 0.045 4.515 4.470 0.000 0.000 0.221 21 S C 1.286 175.945 174.600 0.099 0.000 1.037 21 S CA 0.323 58.589 58.200 0.110 0.000 0.920 21 S CB 0.325 63.628 63.200 0.171 0.000 0.800 21 S HN 0.397 nan 8.310 nan 0.000 0.505 22 C N -0.421 118.935 119.300 0.093 0.000 3.235 22 C HA 0.427 4.887 4.460 0.000 0.000 0.222 22 C C 1.306 176.312 174.990 0.027 0.000 2.525 22 C CA -0.583 58.469 59.018 0.057 0.000 1.216 22 C CB -0.637 27.140 27.740 0.063 0.000 1.314 22 C HN 0.471 nan 8.230 nan 0.000 0.705 23 E N 1.386 121.593 120.200 0.011 0.000 4.599 23 E HA 0.118 4.468 4.350 0.000 0.000 0.511 23 E C 0.224 176.828 176.600 0.007 0.000 1.366 23 E CA 0.167 56.566 56.400 -0.002 0.000 3.281 23 E CB -0.016 29.669 29.700 -0.026 0.000 1.717 23 E HN 0.394 nan 8.360 nan 0.000 0.617 24 K N -1.200 119.201 120.400 0.002 0.000 2.128 24 K HA -0.370 3.950 4.320 0.000 0.000 0.209 24 K C 1.149 177.757 176.600 0.013 0.000 1.577 24 K CA 0.940 57.232 56.287 0.008 0.000 0.659 24 K CB -1.150 31.358 32.500 0.013 0.000 0.684 24 K HN 0.547 nan 8.250 nan 0.000 0.906 25 A N 0.413 123.243 122.820 0.017 0.000 2.054 25 A HA -0.196 4.124 4.320 0.000 0.000 0.223 25 A C 2.094 179.690 177.584 0.020 0.000 1.169 25 A CA 3.108 55.157 52.037 0.020 0.000 0.655 25 A CB -1.321 17.691 19.000 0.021 0.000 0.812 25 A HN 0.846 nan 8.150 nan 0.000 0.462 26 G N -0.518 108.293 108.800 0.018 0.000 2.679 26 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 26 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 26 G C 1.391 176.298 174.900 0.012 0.000 1.267 26 G CA 2.173 47.282 45.100 0.015 0.000 0.799 26 G HN 0.703 nan 8.290 nan 0.000 0.606 27 V N 0.101 120.021 119.914 0.010 0.000 3.354 27 V HA 0.263 4.383 4.120 0.000 0.000 0.258 27 V C 2.564 178.668 176.094 0.017 0.000 1.159 27 V CA 0.370 62.675 62.300 0.009 0.000 1.125 27 V CB 0.041 31.865 31.823 0.002 0.000 0.774 27 V HN 0.275 nan 8.190 nan 0.000 0.464 28 L N 0.394 121.627 121.223 0.017 0.000 2.341 28 L HA 0.128 4.468 4.340 0.000 0.000 0.214 28 L C 2.481 179.368 176.870 0.028 0.000 1.115 28 L CA 1.086 55.937 54.840 0.019 0.000 0.820 28 L CB -0.215 41.852 42.059 0.012 0.000 0.944 28 L HN 0.387 nan 8.230 nan 0.000 0.452 29 A N -0.976 121.864 122.820 0.033 0.000 2.132 29 A HA -0.112 4.208 4.320 0.000 0.000 0.213 29 A C 2.125 179.750 177.584 0.069 0.000 1.154 29 A CA 0.556 52.618 52.037 0.043 0.000 0.753 29 A CB -0.101 18.923 19.000 0.040 0.000 0.826 29 A HN 0.389 nan 8.150 nan 0.000 0.469 30 E N 0.250 120.492 120.200 0.071 0.000 2.028 30 E HA -0.072 4.278 4.350 0.000 0.000 0.190 30 E C -0.061 176.622 176.600 0.138 0.000 0.984 30 E CA 1.305 57.771 56.400 0.109 0.000 0.800 30 E CB 0.056 29.788 29.700 0.054 0.000 0.758 30 E HN 0.262 nan 8.360 nan 0.000 0.448 31 V N 2.323 122.287 119.914 0.084 0.000 2.008 31 V HA 0.199 4.319 4.120 0.000 0.000 0.262 31 V C 0.703 176.830 176.094 0.054 0.000 1.580 31 V CA 0.392 62.737 62.300 0.075 0.000 1.515 31 V CB -0.382 31.468 31.823 0.045 0.000 1.474 31 V HN 0.207 nan 8.190 nan 0.000 0.504 32 R N 1.722 122.256 120.500 0.057 0.000 2.517 32 R HA 0.361 4.701 4.340 0.000 0.000 0.434 32 R C 0.326 176.628 176.300 0.003 0.000 0.884 32 R CA -0.139 55.977 56.100 0.027 0.000 1.090 32 R CB 0.447 30.763 30.300 0.026 0.000 1.601 32 R HN 0.591 nan 8.270 nan 0.000 0.579 33 R N -0.257 120.237 120.500 -0.011 0.000 4.167 33 R HA 0.291 4.631 4.340 0.000 0.000 0.251 33 R C -0.976 175.266 176.300 -0.097 0.000 0.942 33 R CA -0.772 55.288 56.100 -0.067 0.000 0.731 33 R CB 0.785 31.016 30.300 -0.115 0.000 1.870 33 R HN 0.071 nan 8.270 nan 0.000 0.379 34 R N 1.832 122.220 120.500 -0.187 0.000 2.644 34 R HA -0.086 4.254 4.340 0.000 0.000 0.265 34 R C 1.049 177.283 176.300 -0.109 0.000 0.985 34 R CA 0.286 56.281 56.100 -0.174 0.000 1.097 34 R CB 0.241 30.380 30.300 -0.267 0.000 0.931 34 R HN 0.526 nan 8.270 nan 0.000 0.419 35 E N 1.388 121.604 120.200 0.027 0.000 2.208 35 E HA -0.275 4.076 4.350 0.000 0.000 0.202 35 E C 0.398 177.159 176.600 0.269 0.000 1.014 35 E CA 1.706 58.195 56.400 0.148 0.000 0.819 35 E CB -0.108 29.741 29.700 0.249 0.000 0.735 35 E HN 0.570 nan 8.360 nan 0.000 0.469 36 F N -2.835 117.166 119.950 0.086 0.000 2.535 36 F HA -0.497 4.030 4.527 0.000 0.000 0.738 36 F C 1.364 177.264 175.800 0.167 0.000 0.485 36 F CA 1.988 60.037 58.000 0.082 0.000 0.751 36 F CB -1.407 37.614 39.000 0.036 0.000 1.610 36 F HN 0.181 nan 8.300 nan 0.000 0.275 37 Y N -0.934 119.509 120.300 0.237 0.000 2.820 37 Y HA -0.447 4.103 4.550 0.000 0.000 0.471 37 Y C 1.295 177.253 175.900 0.097 0.000 1.152 37 Y CA 1.982 60.153 58.100 0.119 0.000 2.705 37 Y CB -1.295 37.211 38.460 0.077 0.000 1.167 37 Y HN 0.291 nan 8.280 nan 0.000 0.617 38 E N 1.092 121.528 120.200 0.394 0.000 2.336 38 E HA 0.196 4.546 4.350 0.000 0.000 0.214 38 E C 0.668 177.373 176.600 0.175 0.000 1.144 38 E CA 0.228 56.763 56.400 0.225 0.000 1.294 38 E CB 0.386 30.188 29.700 0.170 0.000 1.263 38 E HN 0.323 nan 8.360 nan 0.000 0.439 39 K N -0.136 120.402 120.400 0.231 0.000 2.190 39 K HA 0.120 4.440 4.320 0.000 0.000 0.202 39 K C -1.091 175.612 176.600 0.172 0.000 1.045 39 K CA 0.197 56.638 56.287 0.256 0.000 0.976 39 K CB 0.015 32.810 32.500 0.492 0.000 0.849 39 K HN 0.094 nan 8.250 nan 0.000 0.468 40 P HA -0.111 nan 4.420 nan 0.000 0.234 40 P C 0.522 177.814 177.300 -0.013 0.000 1.167 40 P CA 1.191 64.254 63.100 -0.063 0.000 0.763 40 P CB -0.072 31.530 31.700 -0.163 0.000 0.835 41 T N -3.744 110.830 114.554 0.034 0.000 3.035 41 T HA -0.078 4.272 4.350 0.000 0.000 0.268 41 T C 1.780 176.499 174.700 0.031 0.000 1.109 41 T CA 1.729 63.849 62.100 0.032 0.000 1.119 41 T CB -1.102 67.797 68.868 0.052 0.000 0.900 41 T HN 0.231 nan 8.240 nan 0.000 0.503 42 T N -0.815 113.766 114.554 0.044 0.000 3.042 42 T HA 0.203 4.553 4.350 0.000 0.000 0.245 42 T C 1.726 176.444 174.700 0.030 0.000 1.029 42 T CA 0.093 62.217 62.100 0.041 0.000 1.120 42 T CB -0.048 68.853 68.868 0.055 0.000 0.917 42 T HN 0.352 nan 8.240 nan 0.000 0.467 43 E N 1.050 121.268 120.200 0.028 0.000 1.999 43 E HA -0.031 4.319 4.350 0.000 0.000 0.194 43 E C 2.337 178.920 176.600 -0.028 0.000 0.995 43 E CA 0.956 57.357 56.400 0.001 0.000 0.825 43 E CB -0.081 29.596 29.700 -0.038 0.000 0.777 43 E HN 0.242 nan 8.360 nan 0.000 0.459 44 R N 0.976 121.441 120.500 -0.058 0.000 2.328 44 R HA -0.079 4.261 4.340 0.000 0.000 0.207 44 R C 1.855 178.138 176.300 -0.029 0.000 1.056 44 R CA 0.723 56.790 56.100 -0.054 0.000 1.016 44 R CB -0.134 30.121 30.300 -0.074 0.000 0.872 44 R HN -0.021 nan 8.270 nan 0.000 0.471 45 K N 0.163 120.554 120.400 -0.015 0.000 2.137 45 K HA 0.012 4.332 4.320 0.000 0.000 0.202 45 K C 1.592 178.190 176.600 -0.003 0.000 1.052 45 K CA 1.043 57.327 56.287 -0.005 0.000 0.961 45 K CB 0.187 32.690 32.500 0.004 0.000 0.741 45 K HN -0.068 nan 8.250 nan 0.000 0.452 46 R N -0.528 119.971 120.500 -0.000 0.000 2.388 46 R HA 0.263 4.603 4.340 0.000 0.000 0.247 46 R C 0.524 176.823 176.300 -0.002 0.000 0.931 46 R CA 0.421 56.522 56.100 0.002 0.000 1.082 46 R CB 0.219 30.523 30.300 0.008 0.000 1.135 46 R HN 0.174 nan 8.270 nan 0.000 0.525 47 A N -0.055 122.760 122.820 -0.009 0.000 2.302 47 A HA 0.088 4.408 4.320 0.000 0.000 0.219 47 A C 1.436 179.013 177.584 -0.011 0.000 1.243 47 A CA 0.415 52.445 52.037 -0.013 0.000 0.856 47 A CB 0.100 19.086 19.000 -0.023 0.000 0.893 47 A HN 0.220 nan 8.150 nan 0.000 0.491 48 K N -2.321 118.074 120.400 -0.008 0.000 2.590 48 K HA 0.403 4.723 4.320 0.000 0.000 0.218 48 K C 1.501 178.099 176.600 -0.004 0.000 1.536 48 K CA 0.836 57.119 56.287 -0.007 0.000 1.013 48 K CB 0.123 32.618 32.500 -0.008 0.000 1.265 48 K HN 0.153 nan 8.250 nan 0.000 0.603 49 A N 0.009 122.827 122.820 -0.002 0.000 2.016 49 A HA 0.038 4.358 4.320 0.000 0.000 0.217 49 A C 1.486 179.070 177.584 0.000 0.000 1.162 49 A CA 1.520 53.557 52.037 0.000 0.000 0.662 49 A CB -0.154 18.847 19.000 0.002 0.000 0.812 49 A HN 0.175 nan 8.150 nan 0.000 0.450 50 S N -0.566 115.134 115.700 0.000 0.000 2.556 50 S HA 0.426 4.896 4.470 0.000 0.000 0.216 50 S C 0.856 175.456 174.600 -0.001 0.000 0.970 50 S CA 0.393 58.593 58.200 0.000 0.000 0.912 50 S CB 0.372 63.573 63.200 0.002 0.000 0.790 50 S HN 0.685 nan 8.310 nan 0.000 0.504 51 A N 0.787 123.606 122.820 -0.003 0.000 3.113 51 A HA 0.715 5.035 4.320 0.000 0.000 0.307 51 A C 0.370 177.952 177.584 -0.003 0.000 1.025 51 A CA -0.350 51.685 52.037 -0.004 0.000 1.012 51 A CB 0.089 19.086 19.000 -0.006 0.000 1.085 51 A HN 0.218 nan 8.150 nan 0.000 0.519 52 V N -0.984 118.929 119.914 -0.002 0.000 5.031 52 V HA 0.474 4.594 4.120 0.000 0.000 0.141 52 V C -0.378 175.715 176.094 -0.001 0.000 0.996 52 V CA 0.477 62.776 62.300 -0.002 0.000 1.362 52 V CB 0.719 32.541 31.823 -0.001 0.000 2.079 52 V HN 0.308 nan 8.190 nan 0.000 0.492 53 K N 0.000 120.400 120.400 -0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 53 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543