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 2og0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 Y N 3.203 123.536 120.300 0.055 0.000 2.335 2 Y HA 0.680 5.231 4.550 0.001 0.000 0.323 2 Y C -0.267 175.692 175.900 0.098 0.000 1.224 2 Y CA -0.292 57.830 58.100 0.036 0.000 1.241 2 Y CB 1.114 39.550 38.460 -0.040 0.000 1.235 2 Y HN 0.548 nan 8.280 nan 0.000 0.492 3 L N 1.611 123.022 121.223 0.313 0.000 2.334 3 L HA 0.469 4.810 4.340 0.001 0.000 0.272 3 L C 0.358 177.408 176.870 0.301 0.000 1.020 3 L CA -1.047 53.956 54.840 0.271 0.000 0.812 3 L CB 1.754 43.982 42.059 0.282 0.000 1.264 3 L HN 0.729 nan 8.230 nan 0.000 0.439 4 T N -1.174 113.504 114.554 0.206 0.000 2.860 4 T HA 0.120 4.470 4.350 0.001 0.000 0.299 4 T C 1.126 175.904 174.700 0.129 0.000 1.045 4 T CA -0.478 61.738 62.100 0.194 0.000 1.071 4 T CB 0.960 69.899 68.868 0.118 0.000 0.985 4 T HN 0.612 nan 8.240 nan 0.000 0.537 5 L N 1.096 122.407 121.223 0.146 0.000 2.013 5 L HA -0.203 4.138 4.340 0.001 0.000 0.212 5 L C 3.028 179.868 176.870 -0.050 0.000 1.073 5 L CA 1.711 56.497 54.840 -0.089 0.000 0.753 5 L CB -0.489 41.686 42.059 0.193 0.000 0.890 5 L HN 0.837 nan 8.230 nan 0.000 0.432 6 Q N -0.502 119.312 119.800 0.023 0.000 2.084 6 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 6 Q C 2.111 178.118 176.000 0.011 0.000 0.978 6 Q CA 2.128 57.941 55.803 0.015 0.000 0.844 6 Q CB -0.125 28.625 28.738 0.018 0.000 0.898 6 Q HN 0.623 nan 8.270 nan 0.000 0.426 7 E N -0.302 119.918 120.200 0.032 0.000 2.072 7 E HA -0.203 4.147 4.350 0.001 0.000 0.191 7 E C 1.532 178.145 176.600 0.022 0.000 0.985 7 E CA 0.939 57.359 56.400 0.033 0.000 0.801 7 E CB -0.180 29.560 29.700 0.067 0.000 0.750 7 E HN 0.406 nan 8.360 nan 0.000 0.452 8 W N 2.252 123.433 121.300 -0.198 0.000 2.354 8 W HA -0.240 4.420 4.660 0.001 0.000 0.315 8 W C 2.117 178.510 176.519 -0.210 0.000 1.206 8 W CA 1.986 59.173 57.345 -0.263 0.000 1.290 8 W CB -0.366 28.693 29.460 -0.668 0.000 1.152 8 W HN 0.006 nan 8.180 nan 0.000 0.489 9 N N 0.502 119.199 118.700 -0.004 0.000 2.149 9 N HA -0.194 4.547 4.740 0.001 0.000 0.188 9 N C 1.721 177.111 175.510 -0.199 0.000 1.019 9 N CA 2.458 55.442 53.050 -0.111 0.000 0.857 9 N CB -0.800 37.715 38.487 0.047 0.000 0.997 9 N HN 0.181 nan 8.380 nan 0.000 0.426 10 A N 0.120 122.860 122.820 -0.133 0.000 2.019 10 A HA -0.028 4.293 4.320 0.001 0.000 0.219 10 A C 2.097 179.590 177.584 -0.152 0.000 1.164 10 A CA 1.019 52.989 52.037 -0.112 0.000 0.644 10 A CB -0.316 18.645 19.000 -0.065 0.000 0.805 10 A HN 0.356 nan 8.150 nan 0.000 0.449 11 R N -0.682 119.681 120.500 -0.228 0.000 2.297 11 R HA 0.075 4.416 4.340 0.001 0.000 0.197 11 R C 0.035 176.149 176.300 -0.309 0.000 0.943 11 R CA 0.039 55.997 56.100 -0.237 0.000 1.038 11 R CB 0.105 30.268 30.300 -0.228 0.000 0.957 11 R HN 0.475 nan 8.270 nan 0.000 0.484 12 Q N 0.578 120.130 119.800 -0.413 0.000 2.317 12 Q HA 0.041 4.381 4.340 0.001 0.000 0.229 12 Q C 1.066 176.956 176.000 -0.184 0.000 0.984 12 Q CA 0.089 55.672 55.803 -0.366 0.000 0.911 12 Q CB 0.626 29.079 28.738 -0.476 0.000 1.217 12 Q HN 0.243 nan 8.270 nan 0.000 0.501 13 R N 0.055 120.482 120.500 -0.122 0.000 2.148 13 R HA -0.065 4.276 4.340 0.001 0.000 0.227 13 R C 0.494 176.769 176.300 -0.042 0.000 1.103 13 R CA 1.124 57.183 56.100 -0.067 0.000 0.983 13 R CB 0.071 30.345 30.300 -0.044 0.000 0.874 13 R HN 0.245 nan 8.270 nan 0.000 0.451 14 R N 1.318 121.801 120.500 -0.027 0.000 2.607 14 R HA 0.360 4.701 4.340 0.001 0.000 0.278 14 R C -2.846 173.459 176.300 0.007 0.000 1.637 14 R CA -2.280 53.822 56.100 0.003 0.000 1.325 14 R CB 1.016 31.339 30.300 0.039 0.000 1.211 14 R HN -0.018 nan 8.270 nan 0.000 0.565 15 P HA 0.142 nan 4.420 nan 0.000 0.265 15 P C -0.606 176.680 177.300 -0.024 0.000 1.193 15 P CA -0.172 62.901 63.100 -0.045 0.000 0.765 15 P CB 0.584 32.248 31.700 -0.061 0.000 0.823 16 R N 1.011 121.481 120.500 -0.049 0.000 2.810 16 R HA 0.448 4.788 4.340 0.001 0.000 0.245 16 R C 0.379 176.612 176.300 -0.112 0.000 1.168 16 R CA -0.779 55.267 56.100 -0.091 0.000 1.096 16 R CB 0.707 30.885 30.300 -0.203 0.000 1.259 16 R HN 0.584 nan 8.270 nan 0.000 0.518 17 S N 0.218 115.847 115.700 -0.118 0.000 2.566 17 S HA -0.019 4.452 4.470 0.001 0.000 0.280 17 S C 1.472 175.991 174.600 -0.135 0.000 1.343 17 S CA -0.493 57.646 58.200 -0.102 0.000 1.036 17 S CB 0.402 63.548 63.200 -0.089 0.000 0.866 17 S HN 0.375 nan 8.310 nan 0.000 0.526 18 L N 1.844 123.014 121.223 -0.088 0.000 2.042 18 L HA -0.087 4.253 4.340 0.001 0.000 0.210 18 L C 2.778 179.588 176.870 -0.100 0.000 1.076 18 L CA 2.298 57.093 54.840 -0.076 0.000 0.749 18 L CB -1.816 40.224 42.059 -0.031 0.000 0.893 18 L HN 1.049 nan 8.230 nan 0.000 0.432 19 E N -0.973 119.172 120.200 -0.092 0.000 2.070 19 E HA -0.265 4.086 4.350 0.001 0.000 0.197 19 E C 1.930 178.435 176.600 -0.157 0.000 1.004 19 E CA 2.159 58.505 56.400 -0.089 0.000 0.805 19 E CB -0.054 29.608 29.700 -0.064 0.000 0.744 19 E HN 0.429 nan 8.360 nan 0.000 0.451 20 T N 0.092 114.494 114.554 -0.254 0.000 2.777 20 T HA -0.092 4.258 4.350 0.001 0.000 0.266 20 T C 1.871 176.065 174.700 -0.843 0.000 1.040 20 T CA 1.260 63.081 62.100 -0.465 0.000 1.141 20 T CB -0.095 68.498 68.868 -0.458 0.000 0.868 20 T HN 0.057 nan 8.240 nan 0.000 0.444 21 V N 1.457 120.964 119.914 -0.678 0.000 2.343 21 V HA -0.168 3.953 4.120 0.001 0.000 0.247 21 V C 2.562 178.536 176.094 -0.200 0.000 1.051 21 V CA 1.615 63.599 62.300 -0.526 0.000 1.036 21 V CB -0.571 31.135 31.823 -0.195 0.000 0.654 21 V HN 0.373 nan 8.190 nan 0.000 0.451 22 R N -0.213 120.215 120.500 -0.120 0.000 2.091 22 R HA -0.199 4.141 4.340 0.001 0.000 0.238 22 R C 2.535 178.821 176.300 -0.023 0.000 1.136 22 R CA 1.908 57.998 56.100 -0.016 0.000 0.959 22 R CB -0.440 29.886 30.300 0.042 0.000 0.856 22 R HN 0.437 nan 8.270 nan 0.000 0.437 23 R N 0.174 120.640 120.500 -0.057 0.000 2.073 23 R HA -0.176 4.164 4.340 0.001 0.000 0.234 23 R C 1.735 178.117 176.300 0.135 0.000 1.134 23 R CA 1.702 57.812 56.100 0.017 0.000 0.952 23 R CB -0.176 30.128 30.300 0.006 0.000 0.850 23 R HN 0.243 nan 8.270 nan 0.000 0.433 24 W N 0.247 121.530 121.300 -0.029 0.000 2.321 24 W HA -0.157 4.503 4.660 0.001 0.000 0.306 24 W C 2.132 178.560 176.519 -0.152 0.000 1.217 24 W CA 0.601 57.912 57.345 -0.057 0.000 1.257 24 W CB -1.151 28.298 29.460 -0.017 0.000 1.145 24 W HN 0.006 nan 8.180 nan 0.000 0.509 25 V N 0.598 120.524 119.914 0.020 0.000 2.295 25 V HA -0.285 3.836 4.120 0.001 0.000 0.246 25 V C 2.452 178.422 176.094 -0.206 0.000 1.049 25 V CA 2.019 64.156 62.300 -0.272 0.000 1.024 25 V CB -0.911 30.537 31.823 -0.626 0.000 0.648 25 V HN 0.098 nan 8.190 nan 0.000 0.447 26 R N -0.055 120.395 120.500 -0.084 0.000 2.127 26 R HA -0.164 4.177 4.340 0.001 0.000 0.238 26 R C 1.866 178.158 176.300 -0.013 0.000 1.134 26 R CA 1.522 57.613 56.100 -0.017 0.000 0.975 26 R CB -0.190 30.128 30.300 0.029 0.000 0.865 26 R HN 0.624 nan 8.270 nan 0.000 0.447 27 E N -0.063 120.140 120.200 0.004 0.000 2.437 27 E HA 0.089 4.440 4.350 0.001 0.000 0.189 27 E C -0.321 176.257 176.600 -0.037 0.000 1.054 27 E CA -0.129 56.277 56.400 0.011 0.000 0.874 27 E CB 0.585 30.322 29.700 0.062 0.000 1.011 27 E HN 0.066 nan 8.360 nan 0.000 0.474 28 S N 0.678 116.307 115.700 -0.119 0.000 3.614 28 S HA -0.224 4.247 4.470 0.001 0.000 0.360 28 S C 0.930 175.344 174.600 -0.311 0.000 1.023 28 S CA 0.454 58.506 58.200 -0.246 0.000 1.114 28 S CB -0.964 62.157 63.200 -0.132 0.000 0.907 28 S HN 0.417 nan 8.310 nan 0.000 0.470 29 R N -0.125 120.234 120.500 -0.235 0.000 2.300 29 R HA 0.181 4.522 4.340 0.001 0.000 0.199 29 R C 0.446 176.596 176.300 -0.249 0.000 0.920 29 R CA 0.391 56.388 56.100 -0.172 0.000 1.046 29 R CB 0.226 30.426 30.300 -0.167 0.000 0.984 29 R HN 0.378 nan 8.270 nan 0.000 0.493 30 I N 1.075 121.360 120.570 -0.475 0.000 2.354 30 I HA 0.314 4.485 4.170 0.001 0.000 0.292 30 I C -0.598 175.124 176.117 -0.658 0.000 0.989 30 I CA -0.726 60.351 61.300 -0.372 0.000 1.188 30 I CB 1.066 38.872 38.000 -0.322 0.000 1.342 30 I HN -0.171 nan 8.210 nan 0.000 0.457 31 F N 6.251 126.201 119.950 -0.000 0.000 2.547 31 F HA 0.481 5.009 4.527 0.001 0.000 0.316 31 F C -2.163 173.672 175.800 0.058 0.000 1.121 31 F CA -2.311 55.694 58.000 0.009 0.000 0.911 31 F CB 1.745 40.750 39.000 0.007 0.000 1.179 31 F HN 0.235 nan 8.300 nan 0.000 0.443 32 P HA 0.108 nan 4.420 nan 0.000 0.269 32 P C -2.566 174.715 177.300 -0.033 0.000 1.209 32 P CA -1.071 62.142 63.100 0.189 0.000 0.776 32 P CB -0.171 31.661 31.700 0.221 0.000 0.876 33 P HA 0.160 nan 4.420 nan 0.000 0.268 33 P C -2.434 174.665 177.300 -0.335 0.000 1.204 33 P CA -1.191 61.701 63.100 -0.347 0.000 0.768 33 P CB -0.779 30.750 31.700 -0.284 0.000 0.842 34 P HA 0.002 nan 4.420 nan 0.000 0.267 34 P C -0.348 176.793 177.300 -0.266 0.000 1.200 34 P CA 0.184 62.887 63.100 -0.662 0.000 0.772 34 P CB 0.244 31.158 31.700 -1.311 0.000 0.855 35 V N 3.305 123.106 119.914 -0.187 0.000 2.498 35 V HA 0.144 4.265 4.120 0.001 0.000 0.279 35 V C 0.654 176.716 176.094 -0.052 0.000 1.048 35 V CA -0.265 61.956 62.300 -0.132 0.000 0.967 35 V CB 0.748 32.403 31.823 -0.280 0.000 0.988 35 V HN 0.406 nan 8.190 nan 0.000 0.473 36 K N 3.598 123.972 120.400 -0.044 0.000 2.316 36 K HA 0.246 4.566 4.320 0.001 0.000 0.289 36 K C -0.593 175.897 176.600 -0.184 0.000 1.070 36 K CA 0.016 56.182 56.287 -0.201 0.000 0.928 36 K CB 0.322 32.657 32.500 -0.275 0.000 1.039 36 K HN 0.718 nan 8.250 nan 0.000 0.480 37 D N 4.210 124.494 120.400 -0.193 0.000 2.454 37 D HA 0.387 5.027 4.640 0.001 0.000 0.247 37 D C 0.638 176.855 176.300 -0.139 0.000 1.129 37 D CA 0.627 54.532 54.000 -0.159 0.000 0.877 37 D CB 0.728 41.426 40.800 -0.171 0.000 1.082 37 D HN 0.671 nan 8.370 nan 0.000 0.537 38 G N 5.174 113.901 108.800 -0.122 0.000 2.602 38 G HA2 -0.383 3.577 3.960 0.001 0.000 0.310 38 G HA3 -0.383 3.577 3.960 0.001 0.000 0.310 38 G C 0.942 175.761 174.900 -0.135 0.000 1.183 38 G CA 0.749 45.785 45.100 -0.105 0.000 0.979 38 G HN 0.671 nan 8.290 nan 0.000 0.545 39 R N 1.887 122.315 120.500 -0.120 0.000 2.312 39 R HA 0.349 4.690 4.340 0.001 0.000 0.205 39 R C 0.854 177.054 176.300 -0.167 0.000 0.904 39 R CA 1.086 57.105 56.100 -0.134 0.000 1.052 39 R CB 0.005 30.253 30.300 -0.087 0.000 1.014 39 R HN 0.775 nan 8.270 nan 0.000 0.503 40 E N 0.402 120.507 120.200 -0.157 0.000 2.227 40 E HA 0.193 4.543 4.350 0.001 0.000 0.268 40 E C -1.437 175.061 176.600 -0.170 0.000 0.907 40 E CA -1.162 55.166 56.400 -0.121 0.000 0.786 40 E CB 0.922 30.609 29.700 -0.023 0.000 1.191 40 E HN -0.023 nan 8.360 nan 0.000 0.411 41 Y N 1.444 121.749 120.300 0.008 0.000 2.359 41 Y HA 0.240 4.790 4.550 0.001 0.000 0.330 41 Y C -0.010 175.921 175.900 0.052 0.000 1.143 41 Y CA -0.371 57.717 58.100 -0.020 0.000 1.318 41 Y CB 0.847 39.316 38.460 0.016 0.000 1.234 41 Y HN 0.375 nan 8.280 nan 0.000 0.522 42 L N 5.038 126.330 121.223 0.115 0.000 2.325 42 L HA 0.403 4.743 4.340 0.001 0.000 0.281 42 L C -1.181 175.734 176.870 0.075 0.000 1.004 42 L CA -0.634 54.273 54.840 0.111 0.000 0.823 42 L CB 0.871 42.848 42.059 -0.137 0.000 1.236 42 L HN 0.452 nan 8.230 nan 0.000 0.415 43 F N 1.034 121.034 119.950 0.083 0.000 2.421 43 F HA 0.355 4.883 4.527 0.001 0.000 0.337 43 F C 0.810 176.668 175.800 0.097 0.000 1.105 43 F CA -0.495 57.511 58.000 0.010 0.000 1.049 43 F CB 0.763 39.692 39.000 -0.118 0.000 1.139 43 F HN 0.383 nan 8.300 nan 0.000 0.479 44 H N 1.504 120.728 119.070 0.256 0.000 2.871 44 H HA 0.005 4.561 4.556 0.001 0.000 0.355 44 H C 1.079 176.543 175.328 0.226 0.000 1.092 44 H CA 0.395 56.507 56.048 0.107 0.000 1.420 44 H CB 0.796 30.577 29.762 0.031 0.000 1.400 44 H HN 0.724 nan 8.280 nan 0.000 0.604 45 E N 0.864 121.237 120.200 0.288 0.000 2.085 45 E HA -0.200 4.151 4.350 0.001 0.000 0.194 45 E C 1.892 178.649 176.600 0.261 0.000 0.994 45 E CA 1.606 58.156 56.400 0.250 0.000 0.801 45 E CB 0.105 29.890 29.700 0.142 0.000 0.743 45 E HN 0.658 nan 8.360 nan 0.000 0.453 46 S N 0.371 116.202 115.700 0.219 0.000 2.561 46 S HA 0.150 4.620 4.470 0.001 0.000 0.225 46 S C 0.934 175.697 174.600 0.272 0.000 0.977 46 S CA 0.075 58.387 58.200 0.187 0.000 0.926 46 S CB 0.021 63.280 63.200 0.097 0.000 0.769 46 S HN 0.242 nan 8.310 nan 0.000 0.533 47 A N 2.243 125.296 122.820 0.389 0.000 2.548 47 A HA 0.486 4.807 4.320 0.001 0.000 0.247 47 A C 0.436 178.376 177.584 0.593 0.000 1.067 47 A CA 0.023 52.313 52.037 0.422 0.000 0.757 47 A CB -0.272 18.934 19.000 0.343 0.000 0.996 47 A HN 1.161 nan 8.150 nan 0.000 0.504 48 V N 0.755 120.924 119.914 0.424 0.000 3.001 48 V HA 0.698 4.819 4.120 0.001 0.000 0.314 48 V C -0.175 176.132 176.094 0.355 0.000 1.099 48 V CA -1.195 61.352 62.300 0.413 0.000 0.989 48 V CB 1.818 33.783 31.823 0.237 0.000 1.040 48 V HN 0.906 nan 8.190 nan 0.000 0.434 49 K N 2.455 123.042 120.400 0.312 0.000 2.227 49 K HA 0.588 4.909 4.320 0.001 0.000 0.280 49 K C -0.462 176.167 176.600 0.049 0.000 1.041 49 K CA -0.432 55.920 56.287 0.108 0.000 0.905 49 K CB 1.556 34.008 32.500 -0.079 0.000 1.068 49 K HN 1.110 nan 8.250 nan 0.000 0.470 50 V N 1.645 121.607 119.914 0.081 0.000 2.509 50 V HA 0.286 4.406 4.120 0.001 0.000 0.284 50 V C -0.053 176.025 176.094 -0.027 0.000 1.047 50 V CA -0.710 61.633 62.300 0.071 0.000 0.952 50 V CB 1.104 33.029 31.823 0.171 0.000 0.988 50 V HN 0.723 nan 8.190 nan 0.000 0.469 51 D N 0.000 120.375 120.400 -0.042 0.000 6.856 51 D HA 0.000 4.641 4.640 0.001 0.000 0.175 51 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 51 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 51 D HN 0.000 nan 8.370 nan 0.000 0.683