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 2fd9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.675 174.700 -0.042 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 2 T N 1.767 116.271 114.554 -0.084 0.000 2.771 2 T HA 0.578 4.923 4.350 -0.008 0.000 0.281 2 T C -0.438 174.135 174.700 -0.211 0.000 0.982 2 T CA -0.390 61.587 62.100 -0.205 0.000 0.978 2 T CB 0.374 69.022 68.868 -0.365 0.000 0.930 2 T HN 0.762 nan 8.240 nan 0.000 0.447 3 c N 3.234 121.711 118.600 -0.204 0.000 2.340 3 c HA 0.640 5.205 4.570 -0.008 0.000 0.323 3 c C 0.249 174.238 174.090 -0.168 0.000 1.260 3 c CA -0.948 55.292 56.329 -0.147 0.000 1.464 3 c CB -0.325 42.130 42.510 -0.091 0.000 2.156 3 c HN 0.926 nan 8.230 nan 0.000 0.476 4 c N 5.255 123.768 118.600 -0.144 0.000 2.417 4 c HA 0.510 5.075 4.570 -0.008 0.000 0.324 4 c C -0.693 173.359 174.090 -0.063 0.000 1.240 4 c CA -0.661 55.596 56.329 -0.120 0.000 1.632 4 c CB 1.774 44.209 42.510 -0.124 0.000 2.241 4 c HN 0.762 nan 8.230 nan 0.000 0.499 5 P HA 0.020 nan 4.420 nan 0.000 0.241 5 P C 0.100 177.389 177.300 -0.019 0.000 1.191 5 P CA 0.813 63.896 63.100 -0.029 0.000 0.771 5 P CB 0.337 32.023 31.700 -0.024 0.000 0.929 6 S N -2.132 113.560 115.700 -0.013 0.000 2.588 6 S HA 0.376 4.841 4.470 -0.008 0.000 0.269 6 S C 0.736 175.339 174.600 0.004 0.000 1.157 6 S CA -0.818 57.379 58.200 -0.004 0.000 0.824 6 S CB 0.338 63.539 63.200 0.001 0.000 1.126 6 S HN -0.186 nan 8.310 nan 0.000 0.464 7 I N 0.935 121.510 120.570 0.008 0.000 2.179 7 I HA -0.126 4.039 4.170 -0.008 0.000 0.242 7 I C 2.434 178.569 176.117 0.029 0.000 1.088 7 I CA 1.209 62.518 61.300 0.016 0.000 1.357 7 I CB -0.445 37.563 38.000 0.014 0.000 1.051 7 I HN 0.564 nan 8.210 nan 0.000 0.409 8 V N 1.102 121.033 119.914 0.029 0.000 2.287 8 V HA -0.349 3.766 4.120 -0.008 0.000 0.248 8 V C 2.741 178.871 176.094 0.060 0.000 1.053 8 V CA 2.206 64.530 62.300 0.040 0.000 1.027 8 V CB -0.767 31.074 31.823 0.030 0.000 0.646 8 V HN 0.522 nan 8.190 nan 0.000 0.447 9 A N -0.041 122.811 122.820 0.052 0.000 1.908 9 A HA -0.297 4.018 4.320 -0.008 0.000 0.218 9 A C 2.252 179.905 177.584 0.114 0.000 1.181 9 A CA 2.329 54.412 52.037 0.077 0.000 0.627 9 A CB -0.579 18.444 19.000 0.039 0.000 0.818 9 A HN 0.510 nan 8.150 nan 0.000 0.445 10 R N 0.971 121.516 120.500 0.076 0.000 2.073 10 R HA -0.120 4.215 4.340 -0.008 0.000 0.234 10 R C 2.438 178.831 176.300 0.155 0.000 1.134 10 R CA 2.522 58.681 56.100 0.097 0.000 0.952 10 R CB -0.821 29.504 30.300 0.041 0.000 0.850 10 R HN 0.598 nan 8.270 nan 0.000 0.433 11 S N 0.169 115.933 115.700 0.107 0.000 2.368 11 S HA -0.078 4.387 4.470 -0.008 0.000 0.224 11 S C 1.716 176.379 174.600 0.106 0.000 1.029 11 S CA 1.077 59.332 58.200 0.091 0.000 0.988 11 S CB -0.588 62.649 63.200 0.062 0.000 0.838 11 S HN 0.337 nan 8.310 nan 0.000 0.462 12 N N 1.476 120.252 118.700 0.127 0.000 2.069 12 N HA -0.057 4.679 4.740 -0.008 0.000 0.191 12 N C 1.315 176.918 175.510 0.156 0.000 1.031 12 N CA 1.516 54.654 53.050 0.148 0.000 0.852 12 N CB -0.858 37.748 38.487 0.198 0.000 1.018 12 N HN 0.557 nan 8.380 nan 0.000 0.423 13 F N 1.967 121.953 119.950 0.060 0.000 2.102 13 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 13 F C 1.912 177.724 175.800 0.020 0.000 1.105 13 F CA 1.238 59.265 58.000 0.045 0.000 1.239 13 F CB -0.211 38.813 39.000 0.040 0.000 0.991 13 F HN -0.022 nan 8.300 nan 0.000 0.474 14 N N 0.930 119.711 118.700 0.135 0.000 2.104 14 N HA -0.205 4.530 4.740 -0.008 0.000 0.190 14 N C 2.059 177.531 175.510 -0.064 0.000 1.024 14 N CA 1.968 55.036 53.050 0.030 0.000 0.853 14 N CB -1.050 37.494 38.487 0.096 0.000 1.008 14 N HN 0.439 nan 8.380 nan 0.000 0.424 15 V N 0.610 120.501 119.914 -0.039 0.000 2.358 15 V HA -0.204 3.911 4.120 -0.008 0.000 0.246 15 V C 2.723 178.746 176.094 -0.119 0.000 1.047 15 V CA 2.276 64.541 62.300 -0.058 0.000 1.035 15 V CB -1.145 30.662 31.823 -0.027 0.000 0.658 15 V HN 0.443 nan 8.190 nan 0.000 0.452 16 c N 0.126 118.625 118.600 -0.169 0.000 2.425 16 c HA -0.099 4.466 4.570 -0.008 0.000 0.277 16 c C 2.898 176.831 174.090 -0.262 0.000 1.280 16 c CA 1.269 57.458 56.329 -0.234 0.000 1.744 16 c CB -1.006 41.346 42.510 -0.264 0.000 1.989 16 c HN 0.638 nan 8.230 nan 0.000 0.491 17 R N 0.615 120.912 120.500 -0.337 0.000 2.316 17 R HA 0.042 4.377 4.340 -0.008 0.000 0.202 17 R C 2.129 178.330 176.300 -0.165 0.000 1.029 17 R CA 0.228 56.148 56.100 -0.299 0.000 1.018 17 R CB -0.841 29.227 30.300 -0.387 0.000 0.888 17 R HN 0.583 nan 8.270 nan 0.000 0.471 18 L N 2.291 123.436 121.223 -0.130 0.000 1.971 18 L HA -0.141 4.194 4.340 -0.008 0.000 0.215 18 L C -0.669 176.159 176.870 -0.070 0.000 1.072 18 L CA 2.198 56.989 54.840 -0.083 0.000 0.758 18 L CB -1.679 40.339 42.059 -0.069 0.000 0.889 18 L HN 0.092 nan 8.230 nan 0.000 0.433 19 P HA -0.042 nan 4.420 nan 0.000 0.226 19 P C 0.757 178.022 177.300 -0.058 0.000 1.146 19 P CA 1.428 64.491 63.100 -0.061 0.000 0.773 19 P CB -0.247 31.413 31.700 -0.067 0.000 0.772 20 G N -0.864 107.894 108.800 -0.069 0.000 2.140 20 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.211 20 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.211 20 G C 0.048 174.908 174.900 -0.066 0.000 1.013 20 G CA -0.167 44.897 45.100 -0.059 0.000 0.705 20 G HN 0.346 nan 8.290 nan 0.000 0.508 21 T N 2.157 116.656 114.554 -0.093 0.000 2.901 21 T HA 0.446 4.791 4.350 -0.008 0.000 0.301 21 T C -1.727 172.922 174.700 -0.086 0.000 1.012 21 T CA -0.439 61.605 62.100 -0.093 0.000 1.135 21 T CB 1.189 69.983 68.868 -0.124 0.000 0.936 21 T HN 0.137 nan 8.240 nan 0.000 0.539 22 P HA 0.003 nan 4.420 nan 0.000 0.263 22 P C 0.766 178.051 177.300 -0.025 0.000 1.168 22 P CA 0.204 63.288 63.100 -0.026 0.000 0.759 22 P CB 0.507 32.201 31.700 -0.010 0.000 0.782 23 E N 2.714 122.922 120.200 0.014 0.000 2.153 23 E HA -0.213 4.132 4.350 -0.008 0.000 0.194 23 E C 1.782 178.466 176.600 0.140 0.000 0.988 23 E CA 1.332 57.781 56.400 0.081 0.000 0.811 23 E CB -0.186 29.605 29.700 0.151 0.000 0.746 23 E HN 0.533 nan 8.360 nan 0.000 0.466 24 A N 0.470 123.346 122.820 0.093 0.000 1.968 24 A HA -0.099 4.216 4.320 -0.008 0.000 0.217 24 A C 2.048 179.686 177.584 0.089 0.000 1.169 24 A CA 0.686 52.780 52.037 0.095 0.000 0.638 24 A CB -0.433 18.604 19.000 0.062 0.000 0.812 24 A HN 0.334 nan 8.150 nan 0.000 0.446 25 L N -0.275 120.981 121.223 0.055 0.000 2.017 25 L HA -0.208 4.127 4.340 -0.008 0.000 0.208 25 L C 2.448 179.362 176.870 0.075 0.000 1.073 25 L CA 2.374 57.242 54.840 0.048 0.000 0.745 25 L CB -0.513 41.547 42.059 0.002 0.000 0.894 25 L HN 0.463 nan 8.230 nan 0.000 0.432 26 c N -0.784 117.839 118.600 0.038 0.000 2.457 26 c HA 0.014 4.579 4.570 -0.008 0.000 0.278 26 c C 2.993 177.258 174.090 0.292 0.000 1.309 26 c CA 0.356 56.714 56.329 0.047 0.000 1.735 26 c CB -1.534 40.800 42.510 -0.293 0.000 1.992 26 c HN 0.711 nan 8.230 nan 0.000 0.493 27 A N 0.657 123.692 122.820 0.357 0.000 1.877 27 A HA -0.184 4.131 4.320 -0.008 0.000 0.216 27 A C 2.214 179.916 177.584 0.197 0.000 1.186 27 A CA 2.572 54.803 52.037 0.323 0.000 0.620 27 A CB -1.177 17.957 19.000 0.224 0.000 0.822 27 A HN 0.533 nan 8.150 nan 0.000 0.443 28 T N -1.746 112.903 114.554 0.159 0.000 2.746 28 T HA -0.160 4.185 4.350 -0.008 0.000 0.267 28 T C 1.777 176.558 174.700 0.136 0.000 1.039 28 T CA 1.648 63.818 62.100 0.117 0.000 1.142 28 T CB -0.414 68.511 68.868 0.096 0.000 0.866 28 T HN 0.563 nan 8.240 nan 0.000 0.444 29 Y N 2.163 122.497 120.300 0.056 0.000 2.224 29 Y HA -0.190 4.355 4.550 -0.008 0.000 0.289 29 Y C 2.618 178.551 175.900 0.056 0.000 1.146 29 Y CA 1.737 59.864 58.100 0.045 0.000 1.182 29 Y CB -0.213 38.267 38.460 0.033 0.000 0.983 29 Y HN 0.317 nan 8.280 nan 0.000 0.524 30 T N -4.446 110.234 114.554 0.209 0.000 3.022 30 T HA 0.339 4.685 4.350 -0.008 0.000 0.250 30 T C 1.629 176.366 174.700 0.061 0.000 1.060 30 T CA 0.467 62.658 62.100 0.152 0.000 1.013 30 T CB 0.054 69.096 68.868 0.291 0.000 0.982 30 T HN 0.558 nan 8.240 nan 0.000 0.508 31 G N 0.702 109.531 108.800 0.048 0.000 2.176 31 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.253 31 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.253 31 G C 0.346 175.248 174.900 0.002 0.000 0.979 31 G CA -0.158 44.950 45.100 0.014 0.000 0.641 31 G HN 0.751 nan 8.290 nan 0.000 0.530 32 c N 0.789 119.393 118.600 0.006 0.000 2.700 32 c HA 0.621 5.186 4.570 -0.008 0.000 0.397 32 c C 0.991 175.044 174.090 -0.063 0.000 1.301 32 c CA 0.195 56.470 56.329 -0.089 0.000 2.219 32 c CB -0.246 42.100 42.510 -0.274 0.000 2.699 32 c HN 0.676 nan 8.230 nan 0.000 0.669 33 I N 0.246 120.759 120.570 -0.095 0.000 2.545 33 I HA 0.648 4.813 4.170 -0.008 0.000 0.292 33 I C -0.828 175.249 176.117 -0.067 0.000 1.040 33 I CA -0.609 60.660 61.300 -0.051 0.000 1.068 33 I CB 1.001 38.980 38.000 -0.035 0.000 1.251 33 I HN 0.416 nan 8.210 nan 0.000 0.424 34 I N 6.591 127.146 120.570 -0.024 0.000 2.331 34 I HA 0.508 4.673 4.170 -0.008 0.000 0.292 34 I C -0.146 175.966 176.117 -0.008 0.000 0.998 34 I CA -0.672 60.619 61.300 -0.014 0.000 1.267 34 I CB 1.320 39.340 38.000 0.033 0.000 1.386 34 I HN 0.587 nan 8.210 nan 0.000 0.476 35 I N 4.112 124.674 120.570 -0.014 0.000 2.647 35 I HA 0.611 4.776 4.170 -0.008 0.000 0.295 35 I C -2.764 173.350 176.117 -0.004 0.000 1.078 35 I CA -2.560 58.734 61.300 -0.009 0.000 1.048 35 I CB 2.081 40.071 38.000 -0.017 0.000 1.239 35 I HN 0.217 nan 8.210 nan 0.000 0.421 36 P HA 0.334 nan 4.420 nan 0.000 0.276 36 P C 0.044 177.343 177.300 -0.002 0.000 1.264 36 P CA 0.627 63.727 63.100 0.001 0.000 0.769 36 P CB 0.542 32.243 31.700 0.003 0.000 0.840 37 G N 2.909 111.708 108.800 -0.001 0.000 3.409 37 G HA2 0.156 4.111 3.960 -0.008 0.000 0.686 37 G HA3 0.156 4.111 3.960 -0.008 0.000 0.686 37 G C -0.075 174.822 174.900 -0.006 0.000 1.017 37 G CA -0.530 44.569 45.100 -0.002 0.000 0.854 37 G HN 0.640 nan 8.290 nan 0.000 0.508 38 A N 2.149 124.966 122.820 -0.006 0.000 2.505 38 A HA 0.712 5.027 4.320 -0.008 0.000 0.271 38 A C 1.029 178.607 177.584 -0.011 0.000 1.112 38 A CA 1.322 53.353 52.037 -0.010 0.000 0.781 38 A CB 0.436 19.431 19.000 -0.008 0.000 1.059 38 A HN 2.288 nan 8.150 nan 0.000 0.508 39 T N 3.062 117.606 114.554 -0.015 0.000 4.209 39 T HA 0.322 4.667 4.350 -0.008 0.000 0.319 39 T C -0.832 173.857 174.700 -0.019 0.000 0.730 39 T CA -0.420 61.672 62.100 -0.015 0.000 0.949 39 T CB -0.705 68.156 68.868 -0.011 0.000 1.110 39 T HN 0.751 nan 8.240 nan 0.000 0.470 40 c N 5.609 124.196 118.600 -0.022 0.000 2.364 40 c HA 0.821 5.386 4.570 -0.008 0.000 0.356 40 c C -0.978 173.099 174.090 -0.021 0.000 1.201 40 c CA -0.736 55.577 56.329 -0.026 0.000 2.227 40 c CB 0.778 43.268 42.510 -0.034 0.000 2.387 40 c HN 0.792 nan 8.230 nan 0.000 0.546 41 P HA 0.311 nan 4.420 nan 0.000 0.341 41 P C 0.929 178.219 177.300 -0.016 0.000 1.332 41 P CA -0.218 62.871 63.100 -0.017 0.000 0.769 41 P CB 0.088 31.778 31.700 -0.018 0.000 1.726 42 G N -1.455 107.336 108.800 -0.014 0.000 2.848 42 G HA2 0.006 3.961 3.960 -0.008 0.000 0.208 42 G HA3 0.006 3.961 3.960 -0.008 0.000 0.208 42 G C -0.062 174.829 174.900 -0.014 0.000 1.152 42 G CA 0.203 45.295 45.100 -0.013 0.000 0.789 42 G HN 0.364 nan 8.290 nan 0.000 0.531 43 D N 0.000 120.389 120.400 -0.018 0.000 6.856 43 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 43 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 43 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 43 D HN 0.000 nan 8.370 nan 0.000 0.683