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 1ofs_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELSG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.067 176.094 -0.044 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 2 T N 3.341 117.866 114.554 -0.048 0.000 2.815 2 T HA 0.609 4.952 4.350 -0.011 0.000 0.289 2 T C -0.202 174.395 174.700 -0.172 0.000 1.000 2 T CA -0.391 61.632 62.100 -0.130 0.000 0.958 2 T CB 1.722 70.538 68.868 -0.086 0.000 0.944 2 T HN 0.544 nan 8.240 nan 0.000 0.442 3 S N 2.105 117.636 115.700 -0.280 0.000 2.532 3 S HA 0.724 5.187 4.470 -0.011 0.000 0.301 3 S C -1.436 172.914 174.600 -0.417 0.000 1.083 3 S CA -0.632 57.445 58.200 -0.205 0.000 1.025 3 S CB 0.741 63.888 63.200 -0.089 0.000 1.056 3 S HN 0.583 nan 8.310 nan 0.000 0.494 4 Y N 0.931 121.238 120.300 0.011 0.000 2.391 4 Y HA 0.513 5.056 4.550 -0.012 0.000 0.341 4 Y C 0.563 176.472 175.900 0.015 0.000 0.965 4 Y CA -0.812 57.295 58.100 0.012 0.000 1.067 4 Y CB 2.017 40.483 38.460 0.011 0.000 1.199 4 Y HN 0.634 nan 8.280 nan 0.000 0.450 5 T N 1.329 115.966 114.554 0.139 0.000 2.893 5 T HA 0.802 5.146 4.350 -0.011 0.000 0.291 5 T C -1.582 173.166 174.700 0.081 0.000 1.028 5 T CA -0.763 61.392 62.100 0.091 0.000 0.995 5 T CB 1.979 70.877 68.868 0.050 0.000 1.051 5 T HN 0.489 nan 8.240 nan 0.000 0.470 6 L N 1.702 122.964 121.223 0.066 0.000 2.472 6 L HA 0.851 5.185 4.340 -0.011 0.000 0.260 6 L C -0.932 175.963 176.870 0.042 0.000 0.963 6 L CA -0.031 54.840 54.840 0.052 0.000 0.829 6 L CB 2.249 44.339 42.059 0.052 0.000 1.348 6 L HN 1.231 nan 8.230 nan 0.000 0.408 7 S N 2.283 118.003 115.700 0.033 0.000 2.556 7 S HA 0.925 5.388 4.470 -0.011 0.000 0.271 7 S C -1.628 172.986 174.600 0.023 0.000 1.135 7 S CA -0.655 57.562 58.200 0.028 0.000 0.858 7 S CB 2.317 65.532 63.200 0.025 0.000 1.114 7 S HN 0.786 nan 8.310 nan 0.000 0.468 8 D N 0.069 120.482 120.400 0.021 0.000 2.653 8 D HA 0.360 4.993 4.640 -0.011 0.000 0.258 8 D C -1.349 174.960 176.300 0.014 0.000 1.252 8 D CA -0.305 53.705 54.000 0.017 0.000 0.777 8 D CB 2.302 43.112 40.800 0.017 0.000 1.339 8 D HN 0.522 nan 8.370 nan 0.000 0.422 9 V N 1.366 121.287 119.914 0.011 0.000 2.461 9 V HA 0.494 4.608 4.120 -0.011 0.000 0.275 9 V C 0.035 176.134 176.094 0.009 0.000 1.047 9 V CA -0.394 61.912 62.300 0.009 0.000 0.955 9 V CB 1.330 33.157 31.823 0.006 0.000 0.988 9 V HN 0.329 nan 8.190 nan 0.000 0.471 10 V N 3.845 123.764 119.914 0.008 0.000 2.488 10 V HA 0.249 4.362 4.120 -0.011 0.000 0.293 10 V C 0.206 176.302 176.094 0.004 0.000 1.027 10 V CA -0.343 61.962 62.300 0.008 0.000 0.862 10 V CB 2.045 33.875 31.823 0.012 0.000 1.008 10 V HN 0.839 nan 8.190 nan 0.000 0.428 11 S N 5.125 120.827 115.700 0.002 0.000 3.065 11 S HA 0.274 4.737 4.470 -0.011 0.000 0.311 11 S C 1.374 175.972 174.600 -0.002 0.000 1.204 11 S CA -0.358 57.841 58.200 -0.001 0.000 1.040 11 S CB -0.332 62.867 63.200 -0.002 0.000 1.436 11 S HN 0.633 nan 8.310 nan 0.000 0.532 12 L N 3.653 124.874 121.223 -0.004 0.000 2.043 12 L HA -0.176 4.157 4.340 -0.011 0.000 0.212 12 L C 2.589 179.452 176.870 -0.011 0.000 1.075 12 L CA 1.496 56.333 54.840 -0.005 0.000 0.752 12 L CB -0.371 41.684 42.059 -0.007 0.000 0.891 12 L HN 0.552 nan 8.230 nan 0.000 0.432 13 K N -0.162 120.228 120.400 -0.016 0.000 2.211 13 K HA -0.194 4.119 4.320 -0.011 0.000 0.204 13 K C 1.052 177.645 176.600 -0.011 0.000 1.047 13 K CA 1.518 57.793 56.287 -0.020 0.000 0.935 13 K CB 0.089 32.576 32.500 -0.022 0.000 0.728 13 K HN 0.350 nan 8.250 nan 0.000 0.452 14 D N -0.617 119.779 120.400 -0.006 0.000 2.369 14 D HA 0.010 4.643 4.640 -0.011 0.000 0.211 14 D C 1.044 177.344 176.300 0.001 0.000 1.077 14 D CA 0.270 54.269 54.000 -0.002 0.000 0.842 14 D CB 0.978 41.777 40.800 -0.001 0.000 0.947 14 D HN 0.051 nan 8.370 nan 0.000 0.509 15 V N 0.086 120.001 119.914 0.001 0.000 2.948 15 V HA 0.055 4.168 4.120 -0.011 0.000 0.234 15 V C 0.916 177.014 176.094 0.006 0.000 1.205 15 V CA 0.194 62.496 62.300 0.004 0.000 1.234 15 V CB 1.032 32.858 31.823 0.005 0.000 1.020 15 V HN 0.025 nan 8.190 nan 0.000 0.491 16 V N -1.088 118.828 119.914 0.005 0.000 2.966 16 V HA 0.674 4.787 4.120 -0.011 0.000 0.317 16 V C -2.569 173.531 176.094 0.010 0.000 1.070 16 V CA -2.178 60.128 62.300 0.009 0.000 1.008 16 V CB 0.675 32.503 31.823 0.008 0.000 1.070 16 V HN 0.234 nan 8.190 nan 0.000 0.457 17 P HA 0.309 nan 4.420 nan 0.000 0.273 17 P C 0.642 177.953 177.300 0.019 0.000 1.250 17 P CA -0.294 62.830 63.100 0.040 0.000 0.793 17 P CB 0.518 32.263 31.700 0.075 0.000 1.011 18 E N -0.670 119.541 120.200 0.017 0.000 2.130 18 E HA -0.164 4.179 4.350 -0.011 0.000 0.196 18 E C -0.214 176.238 176.600 -0.246 0.000 0.998 18 E CA 1.333 57.670 56.400 -0.104 0.000 0.806 18 E CB -0.072 29.589 29.700 -0.065 0.000 0.738 18 E HN 0.444 nan 8.360 nan 0.000 0.459 19 W N 0.216 121.512 121.300 -0.007 0.000 2.606 19 W HA 0.394 5.054 4.660 -0.001 0.000 0.332 19 W C -0.308 176.201 176.519 -0.016 0.000 1.052 19 W CA -0.777 56.561 57.345 -0.012 0.000 1.223 19 W CB 1.389 30.840 29.460 -0.014 0.000 1.383 19 W HN -0.242 nan 8.180 nan 0.000 0.524 20 V N 0.039 120.081 119.914 0.213 0.000 3.182 20 V HA 0.689 4.803 4.120 -0.011 0.000 0.308 20 V C -0.911 175.229 176.094 0.077 0.000 1.240 20 V CA -1.752 60.611 62.300 0.107 0.000 1.063 20 V CB 2.211 34.058 31.823 0.040 0.000 1.076 20 V HN 0.583 nan 8.190 nan 0.000 0.446 21 R N 1.007 121.522 120.500 0.024 0.000 2.670 21 R HA 0.776 5.109 4.340 -0.011 0.000 0.289 21 R C -0.873 175.397 176.300 -0.050 0.000 0.965 21 R CA -0.662 55.428 56.100 -0.016 0.000 0.899 21 R CB 2.078 32.374 30.300 -0.006 0.000 1.173 21 R HN 0.955 nan 8.270 nan 0.000 0.456 22 I N -1.367 119.142 120.570 -0.103 0.000 2.750 22 I HA 0.922 5.085 4.170 -0.011 0.000 0.308 22 I C 0.023 176.112 176.117 -0.047 0.000 1.016 22 I CA -0.580 60.657 61.300 -0.106 0.000 1.098 22 I CB 2.333 40.196 38.000 -0.229 0.000 1.279 22 I HN 0.669 nan 8.210 nan 0.000 0.454 23 G N 2.896 111.609 108.800 -0.145 0.000 2.428 23 G HA2 0.559 4.512 3.960 -0.011 0.000 0.304 23 G HA3 0.559 4.512 3.960 -0.011 0.000 0.304 23 G C -2.032 172.528 174.900 -0.566 0.000 1.303 23 G CA -0.702 44.214 45.100 -0.307 0.000 0.825 23 G HN 0.493 nan 8.290 nan 0.000 0.484 24 F N 0.804 120.618 119.950 -0.226 0.000 2.546 24 F HA 0.819 5.341 4.527 -0.010 0.000 0.320 24 F C 0.680 176.393 175.800 -0.146 0.000 1.076 24 F CA -0.754 57.103 58.000 -0.237 0.000 0.928 24 F CB 2.550 41.344 39.000 -0.344 0.000 1.189 24 F HN 0.640 nan 8.300 nan 0.000 0.465 25 S N 1.162 116.911 115.700 0.082 0.000 2.595 25 S HA 0.985 5.448 4.470 -0.011 0.000 0.281 25 S C -1.262 173.293 174.600 -0.075 0.000 1.117 25 S CA -0.634 57.564 58.200 -0.004 0.000 0.873 25 S CB 2.089 65.277 63.200 -0.020 0.000 1.108 25 S HN 1.269 nan 8.310 nan 0.000 0.477 26 A N 1.298 124.036 122.820 -0.135 0.000 2.540 26 A HA 0.861 5.174 4.320 -0.011 0.000 0.297 26 A C -0.313 177.115 177.584 -0.260 0.000 1.056 26 A CA -0.342 51.500 52.037 -0.324 0.000 0.700 26 A CB 1.203 19.956 19.000 -0.412 0.000 1.280 26 A HN 1.830 nan 8.150 nan 0.000 0.398 27 T N -1.168 113.208 114.554 -0.298 0.000 2.865 27 T HA 0.926 5.269 4.350 -0.011 0.000 0.294 27 T C -0.153 174.519 174.700 -0.048 0.000 1.119 27 T CA -0.006 62.020 62.100 -0.123 0.000 1.007 27 T CB 1.698 70.523 68.868 -0.070 0.000 1.225 27 T HN 1.854 nan 8.240 nan 0.000 0.515 28 T N -2.152 112.424 114.554 0.037 0.000 2.865 28 T HA 0.885 5.228 4.350 -0.011 0.000 0.294 28 T C 0.344 175.087 174.700 0.071 0.000 1.119 28 T CA -0.230 61.935 62.100 0.109 0.000 1.007 28 T CB 1.583 70.561 68.868 0.183 0.000 1.225 28 T HN 1.194 nan 8.240 nan 0.000 0.515 29 G N -0.305 108.549 108.800 0.090 0.000 3.382 29 G HA2 0.585 4.539 3.960 -0.011 0.000 0.183 29 G HA3 0.585 4.539 3.960 -0.011 0.000 0.183 29 G C 1.079 176.029 174.900 0.084 0.000 1.246 29 G CA 0.023 45.161 45.100 0.062 0.000 0.828 29 G HN 1.053 nan 8.290 nan 0.000 0.728 30 A N -0.591 122.274 122.820 0.074 0.000 2.066 30 A HA 0.338 4.651 4.320 -0.011 0.000 0.218 30 A C 0.969 178.643 177.584 0.151 0.000 1.157 30 A CA 1.078 53.167 52.037 0.087 0.000 0.670 30 A CB -0.222 18.811 19.000 0.055 0.000 0.804 30 A HN 0.455 nan 8.150 nan 0.000 0.453 31 E N -1.754 118.529 120.200 0.138 0.000 2.235 31 E HA 0.584 4.927 4.350 -0.011 0.000 0.265 31 E C -1.180 175.537 176.600 0.196 0.000 0.940 31 E CA -0.724 55.746 56.400 0.117 0.000 0.819 31 E CB 1.509 31.210 29.700 0.001 0.000 1.206 31 E HN 0.516 nan 8.360 nan 0.000 0.409 32 Y N -1.038 119.272 120.300 0.017 0.000 2.774 32 Y HA 0.877 5.420 4.550 -0.012 0.000 0.327 32 Y C -1.185 174.716 175.900 0.001 0.000 1.289 32 Y CA -1.154 56.964 58.100 0.031 0.000 1.076 32 Y CB 1.089 39.563 38.460 0.023 0.000 1.313 32 Y HN 0.579 nan 8.280 nan 0.000 0.468 33 A N 0.407 123.329 122.820 0.171 0.000 2.549 33 A HA 0.745 5.058 4.320 -0.011 0.000 0.291 33 A C -1.798 175.725 177.584 -0.100 0.000 1.034 33 A CA -0.592 51.409 52.037 -0.060 0.000 0.655 33 A CB 0.228 19.071 19.000 -0.261 0.000 1.299 33 A HN 1.792 nan 8.150 nan 0.000 0.427 34 A N 0.556 123.276 122.820 -0.167 0.000 2.327 34 A HA 0.715 5.028 4.320 -0.011 0.000 0.283 34 A C -0.556 176.830 177.584 -0.329 0.000 1.127 34 A CA -0.120 51.846 52.037 -0.119 0.000 0.810 34 A CB -0.037 18.932 19.000 -0.050 0.000 1.066 34 A HN 0.963 nan 8.150 nan 0.000 0.492 35 H N 0.809 119.865 119.070 -0.023 0.000 2.589 35 H HA 0.566 5.115 4.556 -0.011 0.000 0.335 35 H C -0.830 174.452 175.328 -0.078 0.000 1.019 35 H CA -0.269 55.745 56.048 -0.056 0.000 1.213 35 H CB 1.369 31.096 29.762 -0.058 0.000 1.472 35 H HN 0.774 nan 8.280 nan 0.000 0.508 36 E N 1.520 121.710 120.200 -0.017 0.000 2.393 36 E HA 0.589 4.933 4.350 -0.011 0.000 0.273 36 E C -1.110 175.403 176.600 -0.145 0.000 0.918 36 E CA -1.057 55.303 56.400 -0.067 0.000 0.773 36 E CB 3.088 32.758 29.700 -0.049 0.000 1.275 36 E HN 0.167 nan 8.360 nan 0.000 0.451 37 V N 2.809 122.613 119.914 -0.182 0.000 2.540 37 V HA 0.240 4.353 4.120 -0.011 0.000 0.302 37 V C 0.482 176.505 176.094 -0.118 0.000 1.035 37 V CA -0.484 61.657 62.300 -0.265 0.000 0.873 37 V CB 1.432 32.947 31.823 -0.513 0.000 0.992 37 V HN 0.680 nan 8.190 nan 0.000 0.428 38 L N 2.541 123.717 121.223 -0.079 0.000 2.408 38 L HA 0.303 4.636 4.340 -0.011 0.000 0.215 38 L C 0.719 177.616 176.870 0.045 0.000 1.081 38 L CA 0.498 55.332 54.840 -0.010 0.000 0.840 38 L CB 0.508 42.563 42.059 -0.007 0.000 1.002 38 L HN 0.824 nan 8.230 nan 0.000 0.468 39 S N -2.347 113.396 115.700 0.073 0.000 2.567 39 S HA 0.546 5.009 4.470 -0.011 0.000 0.270 39 S C -2.099 172.691 174.600 0.315 0.000 1.152 39 S CA -0.735 57.567 58.200 0.170 0.000 0.835 39 S CB 2.411 65.690 63.200 0.131 0.000 1.115 39 S HN 0.140 nan 8.310 nan 0.000 0.459 40 W N 1.967 123.350 121.300 0.138 0.000 3.573 40 W HA 0.698 5.351 4.660 -0.012 0.000 0.306 40 W C -1.305 175.320 176.519 0.175 0.000 1.227 40 W CA -0.240 57.233 57.345 0.212 0.000 1.212 40 W CB 1.697 31.346 29.460 0.315 0.000 1.331 40 W HN 1.366 nan 8.180 nan 0.000 0.524 41 S N 4.315 120.199 115.700 0.307 0.000 2.569 41 S HA 0.898 5.361 4.470 -0.011 0.000 0.280 41 S C -1.677 172.967 174.600 0.073 0.000 1.111 41 S CA -0.615 57.623 58.200 0.064 0.000 0.887 41 S CB 2.762 66.023 63.200 0.101 0.000 1.095 41 S HN 0.667 nan 8.310 nan 0.000 0.476 42 F N 1.015 120.868 119.950 -0.161 0.000 2.628 42 F HA 0.687 5.206 4.527 -0.014 0.000 0.309 42 F C -1.473 174.332 175.800 0.009 0.000 1.108 42 F CA -0.266 57.672 58.000 -0.103 0.000 0.971 42 F CB 1.896 40.727 39.000 -0.282 0.000 1.279 42 F HN 1.059 nan 8.300 nan 0.000 0.441 43 H N 2.419 120.915 119.070 -0.956 0.000 2.947 43 H HA 0.648 5.199 4.556 -0.010 0.000 0.354 43 H C -1.727 173.097 175.328 -0.840 0.000 1.085 43 H CA -0.187 55.480 56.048 -0.635 0.000 1.253 43 H CB 1.870 31.454 29.762 -0.297 0.000 1.757 43 H HN 0.685 nan 8.280 nan 0.000 0.523 44 S N 3.570 118.657 115.700 -1.021 0.000 2.548 44 S HA 0.568 5.032 4.470 -0.011 0.000 0.286 44 S C -0.942 173.304 174.600 -0.590 0.000 1.098 44 S CA -1.009 56.806 58.200 -0.642 0.000 0.930 44 S CB 2.426 65.507 63.200 -0.198 0.000 1.070 44 S HN 0.724 nan 8.310 nan 0.000 0.480 45 E N 1.186 121.174 120.200 -0.353 0.000 2.260 45 E HA 0.527 4.871 4.350 -0.011 0.000 0.266 45 E C -2.099 174.419 176.600 -0.137 0.000 0.887 45 E CA -0.815 55.453 56.400 -0.220 0.000 0.777 45 E CB 1.502 31.118 29.700 -0.141 0.000 1.205 45 E HN 0.621 nan 8.360 nan 0.000 0.414 46 L N 3.791 124.944 121.223 -0.116 0.000 2.319 46 L HA 0.506 4.839 4.340 -0.011 0.000 0.281 46 L C -1.456 175.370 176.870 -0.074 0.000 1.005 46 L CA -0.219 54.559 54.840 -0.104 0.000 0.828 46 L CB 1.684 43.659 42.059 -0.139 0.000 1.227 46 L HN 0.423 nan 8.230 nan 0.000 0.415 47 S N 3.662 119.327 115.700 -0.058 0.000 2.474 47 S HA 0.872 5.335 4.470 -0.011 0.000 0.321 47 S C 0.181 174.759 174.600 -0.036 0.000 1.080 47 S CA -0.456 57.720 58.200 -0.040 0.000 1.106 47 S CB 1.257 64.439 63.200 -0.029 0.000 0.984 47 S HN 0.891 nan 8.310 nan 0.000 0.464 48 G N 0.000 108.782 108.800 -0.031 0.000 5.446 48 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 48 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 48 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925