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 3hon_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSSGVRLWAT RQAMLGQVHE VPEGWLIFVA EQEELYVRVQ NGFRKVQLEA DATA SEQUENCE RTPLP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.902 174.900 0.003 0.000 0.946 -1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 0 S N -1.089 114.614 115.700 0.006 0.000 2.578 0 S HA 0.881 5.351 4.470 0.000 0.000 0.272 0 S C -0.039 174.501 174.600 -0.100 0.000 1.145 0 S CA 0.522 58.691 58.200 -0.051 0.000 0.835 0 S CB 1.532 64.713 63.200 -0.032 0.000 1.104 0 S HN 2.194 nan 8.310 nan 0.000 0.458 1 S N 1.803 117.299 115.700 -0.341 0.000 3.287 1 S HA 1.020 5.490 4.470 0.000 0.000 0.324 1 S C 0.179 174.050 174.600 -1.215 0.000 1.205 1 S CA -0.018 57.611 58.200 -0.952 0.000 1.020 1 S CB 0.790 63.273 63.200 -1.196 0.000 1.398 1 S HN 1.736 nan 8.310 nan 0.000 0.679 2 G N -0.675 106.977 108.800 -1.913 0.000 2.494 2 G HA2 0.543 4.503 3.960 0.000 0.000 0.308 2 G HA3 0.543 4.503 3.960 0.000 0.000 0.308 2 G C -2.092 172.490 174.900 -0.530 0.000 1.263 2 G CA -0.015 44.480 45.100 -1.008 0.000 0.840 2 G HN 1.238 nan 8.290 nan 0.000 0.479 3 V N 0.946 120.796 119.914 -0.106 0.000 2.540 3 V HA 0.601 4.721 4.120 0.000 0.000 0.302 3 V C -0.378 175.840 176.094 0.206 0.000 1.035 3 V CA -0.772 61.589 62.300 0.101 0.000 0.873 3 V CB 1.651 33.490 31.823 0.026 0.000 0.992 3 V HN 0.602 nan 8.190 nan 0.000 0.428 4 R N 4.644 125.298 120.500 0.257 0.000 2.295 4 R HA 0.584 4.924 4.340 0.000 0.000 0.324 4 R C -1.025 175.187 176.300 -0.147 0.000 0.968 4 R CA -0.620 55.466 56.100 -0.024 0.000 0.837 4 R CB 1.632 31.824 30.300 -0.179 0.000 1.133 4 R HN 0.575 nan 8.270 nan 0.000 0.450 5 L N 2.973 124.063 121.223 -0.221 0.000 2.371 5 L HA 0.373 4.713 4.340 0.000 0.000 0.272 5 L C -0.073 176.563 176.870 -0.390 0.000 1.124 5 L CA -0.094 54.701 54.840 -0.075 0.000 0.816 5 L CB 0.562 42.634 42.059 0.021 0.000 1.129 5 L HN 0.361 nan 8.230 nan 0.000 0.448 6 W N 0.228 121.542 121.300 0.023 0.000 3.083 6 W HA 0.433 5.093 4.660 0.000 0.000 0.333 6 W C 0.128 176.588 176.519 -0.099 0.000 1.217 6 W CA -0.657 56.660 57.345 -0.048 0.000 1.170 6 W CB 2.291 31.705 29.460 -0.076 0.000 1.437 6 W HN 0.485 nan 8.180 nan 0.000 0.557 7 A N 0.614 123.550 122.820 0.193 0.000 2.063 7 A HA 0.247 4.567 4.320 0.000 0.000 0.211 7 A C 0.516 178.122 177.584 0.037 0.000 1.177 7 A CA 1.333 53.413 52.037 0.073 0.000 0.759 7 A CB -0.042 18.998 19.000 0.068 0.000 0.857 7 A HN 0.415 nan 8.150 nan 0.000 0.468 8 T N -4.386 110.199 114.554 0.052 0.000 2.894 8 T HA 0.447 4.797 4.350 0.000 0.000 0.309 8 T C -0.044 174.622 174.700 -0.057 0.000 1.208 8 T CA -0.628 61.469 62.100 -0.005 0.000 1.016 8 T CB 1.540 70.407 68.868 -0.001 0.000 1.192 8 T HN 0.098 nan 8.240 nan 0.000 0.491 9 R N 0.396 120.856 120.500 -0.067 0.000 2.366 9 R HA -0.017 4.323 4.340 0.000 0.000 0.201 9 R C 1.520 177.733 176.300 -0.146 0.000 1.057 9 R CA 0.619 56.650 56.100 -0.115 0.000 1.086 9 R CB -0.128 30.145 30.300 -0.046 0.000 0.914 9 R HN 0.558 nan 8.270 nan 0.000 0.476 10 Q N -0.306 119.424 119.800 -0.116 0.000 1.994 10 Q HA 0.007 4.347 4.340 0.000 0.000 0.197 10 Q C 2.161 178.066 176.000 -0.158 0.000 0.981 10 Q CA 1.142 56.887 55.803 -0.097 0.000 0.838 10 Q CB -0.697 28.015 28.738 -0.043 0.000 0.904 10 Q HN 0.322 nan 8.270 nan 0.000 0.460 11 A N 2.115 124.859 122.820 -0.127 0.000 1.881 11 A HA -0.303 4.017 4.320 0.000 0.000 0.219 11 A C 2.231 179.512 177.584 -0.505 0.000 1.215 11 A CA 3.095 55.050 52.037 -0.136 0.000 0.648 11 A CB -0.920 18.160 19.000 0.133 0.000 0.832 11 A HN 0.555 nan 8.150 nan 0.000 0.455 12 M N -0.373 118.613 119.600 -1.024 0.000 2.267 12 M HA -0.055 4.425 4.480 0.000 0.000 0.263 12 M C 1.590 177.338 176.300 -0.919 0.000 1.063 12 M CA 1.859 56.211 55.300 -1.579 0.000 1.090 12 M CB -0.806 30.950 32.600 -1.406 0.000 1.392 12 M HN 0.291 nan 8.290 nan 0.000 0.422 13 L N -0.443 120.456 121.223 -0.540 0.000 2.179 13 L HA 0.121 4.461 4.340 0.000 0.000 0.208 13 L C 2.396 179.166 176.870 -0.167 0.000 1.096 13 L CA 0.943 55.582 54.840 -0.335 0.000 0.779 13 L CB -0.893 41.063 42.059 -0.173 0.000 0.922 13 L HN 0.609 nan 8.230 nan 0.000 0.443 14 G N -1.715 107.028 108.800 -0.096 0.000 3.042 14 G HA2 -0.023 3.937 3.960 0.000 0.000 0.212 14 G HA3 -0.023 3.937 3.960 0.000 0.000 0.212 14 G C 1.206 176.230 174.900 0.208 0.000 1.166 14 G CA -0.104 45.060 45.100 0.108 0.000 0.767 14 G HN 0.307 nan 8.290 nan 0.000 0.546 15 Q N -0.525 119.260 119.800 -0.025 0.000 2.164 15 Q HA 0.172 4.512 4.340 0.000 0.000 0.226 15 Q C 1.707 177.619 176.000 -0.147 0.000 0.813 15 Q CA -0.145 55.666 55.803 0.014 0.000 0.978 15 Q CB 1.295 30.097 28.738 0.107 0.000 1.149 15 Q HN 0.258 nan 8.270 nan 0.000 0.489 16 V N 1.033 120.678 119.914 -0.449 0.000 3.305 16 V HA -0.173 3.947 4.120 0.000 0.000 0.269 16 V C 1.666 177.560 176.094 -0.333 0.000 1.157 16 V CA 1.346 63.353 62.300 -0.489 0.000 1.157 16 V CB -0.444 30.964 31.823 -0.692 0.000 0.772 16 V HN 0.423 nan 8.190 nan 0.000 0.498 17 H N 0.077 119.100 119.070 -0.078 0.000 2.357 17 H HA -0.085 4.471 4.556 0.000 0.000 0.301 17 H C 2.176 177.484 175.328 -0.032 0.000 1.082 17 H CA 2.012 58.038 56.048 -0.036 0.000 1.342 17 H CB 0.125 29.866 29.762 -0.034 0.000 1.389 17 H HN 0.533 nan 8.280 nan 0.000 0.511 18 E N 0.872 121.116 120.200 0.073 0.000 2.004 18 E HA -0.044 4.306 4.350 0.000 0.000 0.192 18 E C 0.752 177.310 176.600 -0.070 0.000 0.987 18 E CA 0.258 56.660 56.400 0.003 0.000 0.822 18 E CB -0.210 29.488 29.700 -0.002 0.000 0.779 18 E HN 0.000 nan 8.360 nan 0.000 0.458 19 V N 4.403 124.260 119.914 -0.095 0.000 3.036 19 V HA -0.099 4.021 4.120 0.000 0.000 0.283 19 V C -2.163 173.826 176.094 -0.174 0.000 1.064 19 V CA -0.582 61.592 62.300 -0.211 0.000 1.222 19 V CB -0.278 31.547 31.823 0.002 0.000 0.785 19 V HN 0.120 nan 8.190 nan 0.000 0.433 20 P HA 0.089 nan 4.420 nan 0.000 0.271 20 P C 0.073 177.455 177.300 0.137 0.000 1.233 20 P CA -0.245 62.812 63.100 -0.072 0.000 0.789 20 P CB 0.547 32.197 31.700 -0.084 0.000 0.951 21 E N -0.143 120.162 120.200 0.175 0.000 2.492 21 E HA 0.075 4.425 4.350 0.000 0.000 0.266 21 E C 0.993 177.786 176.600 0.321 0.000 1.047 21 E CA 1.018 57.545 56.400 0.211 0.000 0.968 21 E CB -0.410 29.376 29.700 0.143 0.000 0.960 21 E HN 0.818 nan 8.360 nan 0.000 0.452 22 G N 1.951 110.893 108.800 0.237 0.000 2.323 22 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 22 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 22 G C -0.949 174.052 174.900 0.169 0.000 1.040 22 G CA 0.153 45.356 45.100 0.172 0.000 0.942 22 G HN 0.465 nan 8.290 nan 0.000 0.506 23 W N 0.113 121.458 121.300 0.076 0.000 2.499 23 W HA 0.619 5.279 4.660 -0.000 0.000 0.320 23 W C 0.299 176.885 176.519 0.113 0.000 1.010 23 W CA -1.156 56.238 57.345 0.083 0.000 1.267 23 W CB 0.836 30.347 29.460 0.086 0.000 1.316 23 W HN 0.001 nan 8.180 nan 0.000 0.431 24 L N 4.724 126.084 121.223 0.228 0.000 2.499 24 L HA 0.164 4.504 4.340 0.000 0.000 0.281 24 L C 0.186 177.268 176.870 0.354 0.000 1.234 24 L CA 0.424 55.405 54.840 0.235 0.000 0.839 24 L CB 0.048 42.186 42.059 0.131 0.000 1.104 24 L HN 0.368 nan 8.230 nan 0.000 0.500 25 I N 3.133 123.934 120.570 0.385 0.000 2.468 25 I HA 0.191 4.361 4.170 0.000 0.000 0.284 25 I C -0.796 175.652 176.117 0.551 0.000 1.038 25 I CA -0.394 61.206 61.300 0.499 0.000 1.083 25 I CB 1.814 40.005 38.000 0.318 0.000 1.223 25 I HN 0.280 nan 8.210 nan 0.000 0.443 26 F N 7.911 128.085 119.950 0.372 0.000 2.361 26 F HA 0.442 4.969 4.527 0.000 0.000 0.364 26 F C -0.112 175.888 175.800 0.332 0.000 1.120 26 F CA -0.761 57.402 58.000 0.272 0.000 1.102 26 F CB 1.140 40.231 39.000 0.152 0.000 1.183 26 F HN 0.078 nan 8.300 nan 0.000 0.476 27 V N 9.030 128.797 119.914 -0.245 0.000 2.125 27 V HA 0.222 4.342 4.120 0.000 0.000 0.263 27 V C 1.377 177.055 176.094 -0.694 0.000 1.365 27 V CA 0.395 62.537 62.300 -0.264 0.000 1.276 27 V CB -0.701 31.116 31.823 -0.009 0.000 1.350 27 V HN 1.050 nan 8.190 nan 0.000 0.487 28 A N 2.265 124.363 122.820 -1.203 0.000 1.935 28 A HA -0.315 4.005 4.320 0.000 0.000 0.224 28 A C 2.248 179.653 177.584 -0.299 0.000 1.324 28 A CA 2.619 54.100 52.037 -0.927 0.000 0.686 28 A CB -0.348 18.497 19.000 -0.258 0.000 0.837 28 A HN 0.715 nan 8.150 nan 0.000 0.481 29 E N -0.714 119.385 120.200 -0.168 0.000 2.268 29 E HA -0.194 4.156 4.350 0.000 0.000 0.195 29 E C 1.896 178.465 176.600 -0.053 0.000 0.995 29 E CA 1.466 57.827 56.400 -0.064 0.000 0.836 29 E CB -0.190 29.490 29.700 -0.033 0.000 0.763 29 E HN 0.822 nan 8.360 nan 0.000 0.491 30 Q N -0.224 119.524 119.800 -0.087 0.000 2.396 30 Q HA 0.020 4.360 4.340 0.000 0.000 0.209 30 Q C -0.425 175.557 176.000 -0.030 0.000 0.906 30 Q CA 0.148 55.927 55.803 -0.039 0.000 0.927 30 Q CB 0.530 29.261 28.738 -0.012 0.000 1.069 30 Q HN 0.264 nan 8.270 nan 0.000 0.523 31 E N 1.326 121.488 120.200 -0.064 0.000 2.340 31 E HA -0.163 4.187 4.350 0.000 0.000 0.240 31 E C -1.015 175.635 176.600 0.084 0.000 1.154 31 E CA 0.349 56.801 56.400 0.086 0.000 0.717 31 E CB -0.776 28.985 29.700 0.102 0.000 1.250 31 E HN 0.256 nan 8.360 nan 0.000 0.386 32 E N 0.460 120.655 120.200 -0.009 0.000 2.187 32 E HA 0.465 4.815 4.350 0.000 0.000 0.268 32 E C -0.525 176.027 176.600 -0.080 0.000 0.896 32 E CA -0.688 55.631 56.400 -0.136 0.000 0.766 32 E CB 2.148 31.704 29.700 -0.240 0.000 1.142 32 E HN 0.174 nan 8.360 nan 0.000 0.408 33 L N 4.387 125.512 121.223 -0.164 0.000 2.343 33 L HA 0.448 4.788 4.340 0.000 0.000 0.278 33 L C -1.490 175.293 176.870 -0.146 0.000 0.996 33 L CA -0.660 54.196 54.840 0.027 0.000 0.831 33 L CB 0.608 42.729 42.059 0.104 0.000 1.232 33 L HN 0.517 nan 8.230 nan 0.000 0.413 34 Y N 3.008 123.407 120.300 0.166 0.000 2.562 34 Y HA 0.618 5.168 4.550 0.000 0.000 0.343 34 Y C -0.330 175.666 175.900 0.161 0.000 1.025 34 Y CA -1.032 57.168 58.100 0.167 0.000 1.082 34 Y CB 2.157 40.738 38.460 0.201 0.000 1.264 34 Y HN 0.217 nan 8.280 nan 0.000 0.478 35 V N 2.360 122.475 119.914 0.336 0.000 2.495 35 V HA 0.561 4.681 4.120 0.000 0.000 0.298 35 V C -0.786 175.464 176.094 0.260 0.000 1.031 35 V CA -0.968 61.482 62.300 0.250 0.000 0.871 35 V CB 1.481 33.406 31.823 0.171 0.000 0.988 35 V HN 0.765 nan 8.190 nan 0.000 0.432 36 R N 5.286 125.934 120.500 0.247 0.000 2.343 36 R HA 0.442 4.782 4.340 0.000 0.000 0.326 36 R C -0.527 175.886 176.300 0.188 0.000 1.055 36 R CA 0.354 56.587 56.100 0.222 0.000 0.961 36 R CB 0.104 30.531 30.300 0.212 0.000 0.978 36 R HN 0.728 nan 8.270 nan 0.000 0.443 37 V N 1.965 121.979 119.914 0.166 0.000 3.193 37 V HA 0.301 4.421 4.120 0.000 0.000 0.320 37 V C 1.308 177.457 176.094 0.091 0.000 1.112 37 V CA -0.748 61.623 62.300 0.118 0.000 1.026 37 V CB 1.467 33.346 31.823 0.094 0.000 1.128 37 V HN 0.828 nan 8.190 nan 0.000 0.452 38 Q N 0.629 120.471 119.800 0.070 0.000 2.129 38 Q HA -0.309 4.031 4.340 0.000 0.000 0.218 38 Q C 0.669 176.696 176.000 0.045 0.000 1.040 38 Q CA 2.905 58.739 55.803 0.053 0.000 0.913 38 Q CB -0.279 28.482 28.738 0.039 0.000 1.030 38 Q HN 0.892 nan 8.270 nan 0.000 0.419 39 N N -0.551 118.170 118.700 0.034 0.000 2.711 39 N HA 0.360 5.100 4.740 0.000 0.000 0.263 39 N C -1.040 174.472 175.510 0.003 0.000 1.667 39 N CA 0.581 53.645 53.050 0.022 0.000 0.785 39 N CB 1.077 39.570 38.487 0.010 0.000 1.231 39 N HN 0.415 nan 8.380 nan 0.000 0.503 40 G N 0.170 108.989 108.800 0.032 0.000 2.334 40 G HA2 0.121 4.081 3.960 0.000 0.000 0.315 40 G HA3 0.121 4.081 3.960 0.000 0.000 0.315 40 G C -1.483 173.484 174.900 0.111 0.000 1.284 40 G CA -0.645 44.459 45.100 0.005 0.000 0.985 40 G HN 0.255 nan 8.290 nan 0.000 0.504 41 F N -1.115 118.798 119.950 -0.063 0.000 2.538 41 F HA 0.925 5.452 4.527 0.000 0.000 0.325 41 F C 0.262 176.086 175.800 0.041 0.000 1.066 41 F CA -1.675 56.312 58.000 -0.021 0.000 0.946 41 F CB 1.686 40.627 39.000 -0.098 0.000 1.199 41 F HN 0.452 nan 8.300 nan 0.000 0.473 42 R N 1.732 122.392 120.500 0.266 0.000 2.310 42 R HA 0.230 4.570 4.340 0.000 0.000 0.316 42 R C -0.676 175.801 176.300 0.295 0.000 1.004 42 R CA -0.807 55.411 56.100 0.196 0.000 0.900 42 R CB 1.413 31.786 30.300 0.122 0.000 1.152 42 R HN 0.722 nan 8.270 nan 0.000 0.513 43 K N 3.218 123.847 120.400 0.381 0.000 2.430 43 K HA 0.020 4.340 4.320 0.000 0.000 0.280 43 K C 0.111 176.761 176.600 0.083 0.000 1.063 43 K CA -0.076 56.385 56.287 0.290 0.000 1.071 43 K CB 0.700 33.360 32.500 0.266 0.000 0.899 43 K HN 0.314 nan 8.250 nan 0.000 0.473 44 V N 4.802 124.733 119.914 0.029 0.000 2.686 44 V HA 0.060 4.180 4.120 0.000 0.000 0.295 44 V C -0.365 175.716 176.094 -0.022 0.000 1.055 44 V CA -0.191 62.117 62.300 0.015 0.000 1.050 44 V CB 1.075 32.913 31.823 0.025 0.000 0.984 44 V HN 0.884 nan 8.190 nan 0.000 0.482 45 Q N 5.918 125.714 119.800 -0.005 0.000 2.296 45 Q HA 0.535 4.875 4.340 0.000 0.000 0.262 45 Q C -0.834 175.159 176.000 -0.011 0.000 0.981 45 Q CA 0.018 55.815 55.803 -0.010 0.000 0.905 45 Q CB 1.253 29.991 28.738 -0.000 0.000 1.186 45 Q HN 0.712 nan 8.270 nan 0.000 0.399 46 L N 1.205 122.420 121.223 -0.014 0.000 2.309 46 L HA 0.488 4.828 4.340 0.000 0.000 0.261 46 L C 0.262 177.129 176.870 -0.004 0.000 1.021 46 L CA -1.041 53.794 54.840 -0.009 0.000 0.823 46 L CB 1.770 43.826 42.059 -0.006 0.000 1.366 46 L HN 0.585 nan 8.230 nan 0.000 0.423 47 E N 0.423 120.622 120.200 -0.002 0.000 2.561 47 E HA 0.543 4.893 4.350 0.000 0.000 0.254 47 E C -0.430 176.172 176.600 0.004 0.000 1.213 47 E CA -0.819 55.581 56.400 0.000 0.000 0.995 47 E CB 0.853 30.552 29.700 -0.001 0.000 1.233 47 E HN 0.620 nan 8.360 nan 0.000 0.556 48 A N 0.790 123.613 122.820 0.005 0.000 2.366 48 A HA 0.141 4.461 4.320 0.000 0.000 0.249 48 A C 0.397 177.986 177.584 0.010 0.000 1.084 48 A CA -0.137 51.905 52.037 0.008 0.000 0.794 48 A CB 0.211 19.216 19.000 0.008 0.000 1.034 48 A HN 0.547 nan 8.150 nan 0.000 0.491 49 R N 0.095 120.604 120.500 0.014 0.000 2.679 49 R HA 0.224 4.564 4.340 0.000 0.000 0.268 49 R C -0.643 175.663 176.300 0.010 0.000 1.044 49 R CA 0.523 56.632 56.100 0.015 0.000 1.105 49 R CB 0.217 30.530 30.300 0.023 0.000 0.989 49 R HN 0.703 nan 8.270 nan 0.000 0.447 50 T N 6.350 120.908 114.554 0.007 0.000 2.794 50 T HA 0.318 4.668 4.350 0.000 0.000 0.280 50 T C -2.126 172.577 174.700 0.005 0.000 0.987 50 T CA -1.176 60.926 62.100 0.004 0.000 0.993 50 T CB 1.440 70.307 68.868 -0.000 0.000 0.939 50 T HN 0.567 nan 8.240 nan 0.000 0.449 51 P HA 0.092 nan 4.420 nan 0.000 0.267 51 P C 0.481 177.784 177.300 0.004 0.000 1.200 51 P CA -0.346 62.758 63.100 0.006 0.000 0.772 51 P CB 1.023 32.726 31.700 0.005 0.000 0.855 52 L N 2.972 124.198 121.223 0.005 0.000 2.189 52 L HA 0.231 4.571 4.340 0.000 0.000 0.199 52 L C -1.049 175.823 176.870 0.002 0.000 1.074 52 L CA 0.189 55.030 54.840 0.003 0.000 0.783 52 L CB -2.192 39.870 42.059 0.006 0.000 0.955 52 L HN 0.387 nan 8.230 nan 0.000 0.460 53 P HA 0.000 nan 4.420 nan 0.000 0.216 53 P CA 0.000 63.102 63.100 0.003 0.000 0.800 53 P CB 0.000 31.702 31.700 0.004 0.000 0.726