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 1sqb_1_K DATA FIRST_RESID 2 DATA SEQUENCE LTRFLGPRYR QLARNWVPTA QLWGAVGAVG LVWATDSRLI LDWVPYINGK DATA SEQUENCE FK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.905 176.870 0.059 0.000 1.165 2 L CA 0.000 54.904 54.840 0.106 0.000 0.813 2 L CB 0.000 42.087 42.059 0.046 0.000 0.961 3 T N 1.180 115.732 114.554 -0.003 0.000 2.995 3 T HA -0.085 4.265 4.350 0.000 0.000 0.269 3 T C 1.647 176.290 174.700 -0.095 0.000 1.091 3 T CA 1.418 63.499 62.100 -0.032 0.000 1.128 3 T CB -0.304 68.548 68.868 -0.027 0.000 0.891 3 T HN 0.370 nan 8.240 nan 0.000 0.492 4 R N 0.655 121.045 120.500 -0.184 0.000 2.148 4 R HA 0.020 4.360 4.340 0.000 0.000 0.227 4 R C 1.222 177.165 176.300 -0.595 0.000 1.103 4 R CA 1.263 57.148 56.100 -0.358 0.000 0.983 4 R CB -0.792 29.225 30.300 -0.472 0.000 0.874 4 R HN 0.312 nan 8.270 nan 0.000 0.451 5 F N 0.891 120.584 119.950 -0.428 0.000 2.773 5 F HA 0.283 4.810 4.527 -0.000 0.000 0.304 5 F C 0.333 175.713 175.800 -0.700 0.000 1.129 5 F CA -0.177 57.270 58.000 -0.922 0.000 1.378 5 F CB 0.316 38.966 39.000 -0.583 0.000 1.095 5 F HN -0.101 nan 8.300 nan 0.000 0.565 6 L N 0.647 121.761 121.223 -0.182 0.000 2.287 6 L HA 0.653 4.992 4.340 0.000 0.000 0.280 6 L C 0.365 177.295 176.870 0.100 0.000 1.055 6 L CA -0.057 54.781 54.840 -0.004 0.000 0.863 6 L CB 0.418 42.481 42.059 0.007 0.000 1.245 6 L HN 0.142 nan 8.230 nan 0.000 0.432 7 G N 2.684 111.634 108.800 0.251 0.000 2.523 7 G HA2 0.302 4.262 3.960 0.000 0.000 0.291 7 G HA3 0.302 4.262 3.960 0.000 0.000 0.291 7 G C -2.740 172.303 174.900 0.239 0.000 1.450 7 G CA -0.630 44.628 45.100 0.262 0.000 0.790 7 G HN 0.171 nan 8.290 nan 0.000 0.496 8 P HA -0.116 nan 4.420 nan 0.000 0.216 8 P C 1.854 179.183 177.300 0.048 0.000 1.153 8 P CA 0.933 64.079 63.100 0.076 0.000 0.858 8 P CB 0.219 31.945 31.700 0.042 0.000 0.789 9 R N -1.336 119.153 120.500 -0.019 0.000 2.081 9 R HA -0.168 4.172 4.340 0.000 0.000 0.235 9 R C 2.243 178.460 176.300 -0.139 0.000 1.131 9 R CA 1.549 57.559 56.100 -0.149 0.000 0.960 9 R CB -0.648 29.451 30.300 -0.335 0.000 0.856 9 R HN 0.223 nan 8.270 nan 0.000 0.436 10 Y N -0.253 120.104 120.300 0.095 0.000 2.242 10 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 10 Y C 2.476 178.438 175.900 0.103 0.000 1.137 10 Y CA 1.062 59.236 58.100 0.123 0.000 1.181 10 Y CB -0.161 38.393 38.460 0.156 0.000 0.989 10 Y HN -0.027 nan 8.280 nan 0.000 0.527 11 R N 0.101 120.734 120.500 0.221 0.000 2.096 11 R HA -0.199 4.141 4.340 0.000 0.000 0.235 11 R C 2.104 178.465 176.300 0.102 0.000 1.127 11 R CA 1.681 57.866 56.100 0.141 0.000 0.968 11 R CB -0.302 30.062 30.300 0.107 0.000 0.861 11 R HN 0.462 nan 8.270 nan 0.000 0.440 12 Q N 0.366 120.210 119.800 0.073 0.000 2.046 12 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 12 Q C 2.134 178.170 176.000 0.060 0.000 0.975 12 Q CA 1.190 57.018 55.803 0.040 0.000 0.836 12 Q CB -0.079 28.663 28.738 0.007 0.000 0.896 12 Q HN 0.237 nan 8.270 nan 0.000 0.428 13 L N -0.045 121.237 121.223 0.098 0.000 2.131 13 L HA -0.184 4.156 4.340 0.000 0.000 0.210 13 L C 2.188 179.226 176.870 0.279 0.000 1.092 13 L CA 1.194 56.146 54.840 0.187 0.000 0.759 13 L CB -0.302 41.881 42.059 0.206 0.000 0.903 13 L HN 0.227 nan 8.230 nan 0.000 0.435 14 A N -0.667 122.284 122.820 0.218 0.000 1.873 14 A HA -0.211 4.109 4.320 0.000 0.000 0.215 14 A C 2.381 180.062 177.584 0.161 0.000 1.186 14 A CA 1.456 53.614 52.037 0.203 0.000 0.616 14 A CB -0.489 18.603 19.000 0.153 0.000 0.823 14 A HN 0.324 nan 8.150 nan 0.000 0.442 15 R N -0.127 120.434 120.500 0.101 0.000 2.120 15 R HA -0.098 4.242 4.340 0.000 0.000 0.234 15 R C 1.932 178.239 176.300 0.012 0.000 1.123 15 R CA 1.556 57.688 56.100 0.052 0.000 0.975 15 R CB -0.313 30.005 30.300 0.030 0.000 0.866 15 R HN 0.686 nan 8.270 nan 0.000 0.446 16 N N -1.089 117.601 118.700 -0.018 0.000 2.216 16 N HA -0.158 4.582 4.740 0.000 0.000 0.183 16 N C 0.803 176.142 175.510 -0.285 0.000 1.017 16 N CA 1.009 53.948 53.050 -0.184 0.000 0.861 16 N CB 0.016 38.346 38.487 -0.262 0.000 0.986 16 N HN 0.302 nan 8.380 nan 0.000 0.428 17 W N 0.336 121.655 121.300 0.031 0.000 3.278 17 W HA 0.214 4.874 4.660 -0.000 0.000 0.308 17 W C 1.787 178.330 176.519 0.040 0.000 1.253 17 W CA -0.478 56.893 57.345 0.042 0.000 1.759 17 W CB 0.044 29.540 29.460 0.059 0.000 1.093 17 W HN -0.200 nan 8.180 nan 0.000 0.648 18 V N 2.020 122.047 119.914 0.189 0.000 2.295 18 V HA -0.221 3.899 4.120 0.000 0.000 0.246 18 V C -0.366 175.778 176.094 0.084 0.000 1.049 18 V CA 1.993 64.370 62.300 0.127 0.000 1.024 18 V CB -1.440 30.435 31.823 0.086 0.000 0.648 18 V HN -0.045 nan 8.190 nan 0.000 0.447 19 P HA -0.100 nan 4.420 nan 0.000 0.217 19 P C 1.767 179.059 177.300 -0.013 0.000 1.150 19 P CA 1.561 64.659 63.100 -0.005 0.000 0.832 19 P CB -0.172 31.502 31.700 -0.042 0.000 0.787 20 T N -0.375 114.198 114.554 0.032 0.000 2.674 20 T HA -0.135 4.215 4.350 0.000 0.000 0.265 20 T C 1.913 176.664 174.700 0.086 0.000 1.039 20 T CA 1.734 63.855 62.100 0.035 0.000 1.150 20 T CB -0.986 68.062 68.868 0.300 0.000 0.864 20 T HN 0.048 nan 8.240 nan 0.000 0.427 21 A N 1.077 124.037 122.820 0.233 0.000 2.015 21 A HA -0.090 4.230 4.320 0.000 0.000 0.219 21 A C 2.304 179.989 177.584 0.168 0.000 1.163 21 A CA 1.197 53.389 52.037 0.257 0.000 0.646 21 A CB -0.535 18.593 19.000 0.213 0.000 0.806 21 A HN 0.404 nan 8.150 nan 0.000 0.448 22 Q N -0.042 119.814 119.800 0.094 0.000 2.046 22 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 22 Q C 2.003 178.022 176.000 0.032 0.000 0.975 22 Q CA 1.478 57.314 55.803 0.056 0.000 0.836 22 Q CB -0.232 28.523 28.738 0.028 0.000 0.896 22 Q HN 0.677 nan 8.270 nan 0.000 0.428 23 L N -0.969 120.227 121.223 -0.045 0.000 2.141 23 L HA -0.150 4.190 4.340 0.000 0.000 0.209 23 L C 2.165 178.978 176.870 -0.095 0.000 1.094 23 L CA 0.947 55.707 54.840 -0.133 0.000 0.763 23 L CB -0.426 41.470 42.059 -0.273 0.000 0.908 23 L HN 0.312 nan 8.230 nan 0.000 0.437 24 W N -0.402 120.923 121.300 0.041 0.000 2.467 24 W HA -0.060 4.600 4.660 -0.000 0.000 0.275 24 W C 2.419 178.954 176.519 0.026 0.000 1.239 24 W CA 0.421 57.785 57.345 0.033 0.000 1.266 24 W CB -0.353 29.127 29.460 0.034 0.000 1.112 24 W HN 0.127 nan 8.180 nan 0.000 0.576 25 G N 0.363 109.304 108.800 0.235 0.000 2.402 25 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 25 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 25 G C 1.632 176.600 174.900 0.113 0.000 1.162 25 G CA 1.202 46.388 45.100 0.144 0.000 0.777 25 G HN 0.275 nan 8.290 nan 0.000 0.539 26 A N 0.214 123.087 122.820 0.089 0.000 1.902 26 A HA 0.052 4.372 4.320 0.000 0.000 0.217 26 A C 2.610 180.244 177.584 0.085 0.000 1.181 26 A CA 1.842 53.917 52.037 0.063 0.000 0.623 26 A CB -0.719 18.295 19.000 0.025 0.000 0.818 26 A HN 0.251 nan 8.150 nan 0.000 0.443 27 V N -0.056 119.934 119.914 0.126 0.000 2.287 27 V HA -0.221 3.899 4.120 0.000 0.000 0.248 27 V C 2.819 179.010 176.094 0.162 0.000 1.053 27 V CA 2.114 64.515 62.300 0.169 0.000 1.027 27 V CB -1.449 30.575 31.823 0.334 0.000 0.646 27 V HN 0.627 nan 8.190 nan 0.000 0.447 28 G N -0.737 108.162 108.800 0.165 0.000 2.421 28 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 28 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 28 G C 1.759 176.721 174.900 0.105 0.000 1.171 28 G CA 1.130 46.303 45.100 0.122 0.000 0.775 28 G HN 0.616 nan 8.290 nan 0.000 0.543 29 A N 0.223 123.099 122.820 0.094 0.000 1.841 29 A HA 0.070 4.390 4.320 0.000 0.000 0.214 29 A C 2.600 180.241 177.584 0.096 0.000 1.195 29 A CA 1.996 54.080 52.037 0.078 0.000 0.611 29 A CB -0.867 18.169 19.000 0.061 0.000 0.835 29 A HN 0.296 nan 8.150 nan 0.000 0.443 30 V N 0.288 120.261 119.914 0.098 0.000 2.392 30 V HA -0.199 3.921 4.120 0.000 0.000 0.249 30 V C 2.763 178.967 176.094 0.183 0.000 1.059 30 V CA 1.909 64.277 62.300 0.115 0.000 1.051 30 V CB -1.625 30.241 31.823 0.071 0.000 0.658 30 V HN 0.638 nan 8.190 nan 0.000 0.455 31 G N -0.172 108.737 108.800 0.182 0.000 2.421 31 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 31 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 31 G C 1.586 176.662 174.900 0.293 0.000 1.171 31 G CA 1.165 46.431 45.100 0.276 0.000 0.775 31 G HN 0.450 nan 8.290 nan 0.000 0.543 32 L N 0.529 121.853 121.223 0.168 0.000 2.027 32 L HA 0.012 4.352 4.340 0.000 0.000 0.206 32 L C 2.983 179.907 176.870 0.090 0.000 1.074 32 L CA 1.232 56.133 54.840 0.102 0.000 0.745 32 L CB -0.366 41.732 42.059 0.064 0.000 0.898 32 L HN 0.084 nan 8.230 nan 0.000 0.433 33 V N -1.055 118.929 119.914 0.117 0.000 2.287 33 V HA -0.327 3.793 4.120 0.000 0.000 0.248 33 V C 2.121 178.300 176.094 0.142 0.000 1.053 33 V CA 2.296 64.660 62.300 0.107 0.000 1.027 33 V CB -0.965 30.923 31.823 0.108 0.000 0.646 33 V HN 0.824 nan 8.190 nan 0.000 0.447 34 W N 1.069 122.382 121.300 0.022 0.000 2.381 34 W HA -0.105 4.555 4.660 0.000 0.000 0.301 34 W C 2.335 178.864 176.519 0.016 0.000 1.205 34 W CA 1.742 59.100 57.345 0.022 0.000 1.285 34 W CB -0.384 29.091 29.460 0.025 0.000 1.133 34 W HN 0.159 nan 8.180 nan 0.000 0.521 35 A N -0.084 122.552 122.820 -0.308 0.000 1.968 35 A HA -0.122 4.198 4.320 0.000 0.000 0.217 35 A C 1.924 179.301 177.584 -0.345 0.000 1.169 35 A CA 2.302 53.989 52.037 -0.584 0.000 0.638 35 A CB -1.373 17.446 19.000 -0.300 0.000 0.812 35 A HN 0.410 nan 8.150 nan 0.000 0.446 36 T N -3.763 110.684 114.554 -0.179 0.000 3.065 36 T HA 0.117 4.467 4.350 0.000 0.000 0.252 36 T C 0.159 174.796 174.700 -0.105 0.000 1.099 36 T CA 0.498 62.526 62.100 -0.120 0.000 1.063 36 T CB -0.189 68.642 68.868 -0.062 0.000 0.948 36 T HN 0.476 nan 8.240 nan 0.000 0.506 37 D N 1.250 121.584 120.400 -0.110 0.000 2.699 37 D HA -0.136 4.504 4.640 0.000 0.000 0.239 37 D C -0.367 175.923 176.300 -0.017 0.000 1.136 37 D CA 0.494 54.461 54.000 -0.056 0.000 0.668 37 D CB -1.607 39.154 40.800 -0.066 0.000 1.060 37 D HN 0.472 nan 8.370 nan 0.000 0.429 38 S N 0.450 116.147 115.700 -0.004 0.000 2.671 38 S HA -0.051 4.419 4.470 0.000 0.000 0.331 38 S C 1.946 176.555 174.600 0.016 0.000 1.182 38 S CA -0.337 57.864 58.200 0.002 0.000 1.276 38 S CB 0.368 63.570 63.200 0.003 0.000 1.360 38 S HN 0.244 nan 8.310 nan 0.000 0.563 39 R N 4.039 124.547 120.500 0.015 0.000 2.117 39 R HA -0.167 4.173 4.340 0.000 0.000 0.243 39 R C 1.999 178.320 176.300 0.035 0.000 1.143 39 R CA 1.522 57.641 56.100 0.033 0.000 0.968 39 R CB -1.263 29.055 30.300 0.029 0.000 0.863 39 R HN 0.611 nan 8.270 nan 0.000 0.444 40 L N 1.028 122.251 121.223 -0.001 0.000 2.013 40 L HA -0.179 4.161 4.340 0.000 0.000 0.212 40 L C 2.355 179.168 176.870 -0.094 0.000 1.073 40 L CA 1.752 56.562 54.840 -0.049 0.000 0.753 40 L CB -0.102 41.914 42.059 -0.071 0.000 0.890 40 L HN 0.128 nan 8.230 nan 0.000 0.432 41 I N -1.294 119.245 120.570 -0.052 0.000 2.400 41 I HA -0.180 3.990 4.170 0.000 0.000 0.248 41 I C 2.068 178.229 176.117 0.073 0.000 1.109 41 I CA 0.824 62.097 61.300 -0.046 0.000 1.425 41 I CB -0.283 37.706 38.000 -0.019 0.000 1.094 41 I HN 0.093 nan 8.210 nan 0.000 0.425 42 L N 0.341 121.621 121.223 0.095 0.000 2.465 42 L HA -0.137 4.203 4.340 0.000 0.000 0.224 42 L C 1.466 178.446 176.870 0.185 0.000 1.145 42 L CA 0.834 55.756 54.840 0.136 0.000 0.834 42 L CB -0.536 41.586 42.059 0.104 0.000 0.944 42 L HN 0.207 nan 8.230 nan 0.000 0.451 43 D N -0.868 119.670 120.400 0.229 0.000 2.310 43 D HA -0.184 4.456 4.640 0.000 0.000 0.212 43 D C 1.870 178.440 176.300 0.449 0.000 0.965 43 D CA 0.910 55.099 54.000 0.316 0.000 0.879 43 D CB 0.052 41.064 40.800 0.354 0.000 0.921 43 D HN 0.349 nan 8.370 nan 0.000 0.510 44 W N 0.738 122.066 121.300 0.047 0.000 2.640 44 W HA 0.065 4.725 4.660 -0.000 0.000 0.268 44 W C 0.206 176.755 176.519 0.050 0.000 1.263 44 W CA 0.048 57.419 57.345 0.044 0.000 1.344 44 W CB 0.488 29.971 29.460 0.038 0.000 1.093 44 W HN -0.217 nan 8.180 nan 0.000 0.603 45 V N -0.731 119.331 119.914 0.247 0.000 2.488 45 V HA 0.119 4.239 4.120 0.000 0.000 0.277 45 V C -1.548 174.620 176.094 0.124 0.000 1.046 45 V CA -1.731 60.667 62.300 0.163 0.000 0.986 45 V CB 0.496 32.413 31.823 0.156 0.000 0.989 45 V HN -0.219 nan 8.190 nan 0.000 0.475 46 P HA -0.133 nan 4.420 nan 0.000 0.213 46 P C 1.309 178.663 177.300 0.090 0.000 1.170 46 P CA 1.604 64.754 63.100 0.083 0.000 0.898 46 P CB -0.001 31.752 31.700 0.088 0.000 0.787 47 Y N -0.822 119.506 120.300 0.048 0.000 2.395 47 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 47 Y C 2.043 177.965 175.900 0.037 0.000 1.123 47 Y CA 0.952 59.077 58.100 0.042 0.000 1.227 47 Y CB -0.629 37.850 38.460 0.032 0.000 1.012 47 Y HN -0.196 nan 8.280 nan 0.000 0.552 48 I N -0.443 120.241 120.570 0.191 0.000 2.928 48 I HA -0.213 3.957 4.170 0.000 0.000 0.266 48 I C 1.717 177.869 176.117 0.059 0.000 1.234 48 I CA 0.852 62.231 61.300 0.132 0.000 1.483 48 I CB -0.555 37.531 38.000 0.143 0.000 1.097 48 I HN 0.144 nan 8.210 nan 0.000 0.455 49 N N 0.899 119.632 118.700 0.055 0.000 2.247 49 N HA -0.131 4.609 4.740 0.000 0.000 0.189 49 N C 1.323 176.794 175.510 -0.065 0.000 1.009 49 N CA 0.842 53.925 53.050 0.056 0.000 0.872 49 N CB -0.183 38.372 38.487 0.113 0.000 0.980 49 N HN 0.421 nan 8.380 nan 0.000 0.436 50 G N 1.097 109.754 108.800 -0.237 0.000 2.687 50 G HA2 0.028 3.988 3.960 0.000 0.000 0.288 50 G HA3 0.028 3.988 3.960 0.000 0.000 0.288 50 G C -0.251 174.299 174.900 -0.583 0.000 0.713 50 G CA 0.145 44.842 45.100 -0.672 0.000 2.023 50 G HN 0.424 nan 8.290 nan 0.000 0.529 51 K N 1.378 121.409 120.400 -0.615 0.000 3.439 51 K HA 0.217 4.537 4.320 0.000 0.000 0.170 51 K C -0.850 175.669 176.600 -0.135 0.000 1.035 51 K CA -0.879 55.226 56.287 -0.303 0.000 0.794 51 K CB -0.053 32.377 32.500 -0.116 0.000 0.795 51 K HN 0.035 nan 8.250 nan 0.000 0.519 52 F N 2.692 122.644 119.950 0.004 0.000 2.506 52 F HA 0.192 4.719 4.527 0.000 0.000 0.369 52 F C 0.841 176.643 175.800 0.004 0.000 1.114 52 F CA -0.715 57.286 58.000 0.002 0.000 1.121 52 F CB -0.135 38.861 39.000 -0.006 0.000 1.104 52 F HN 0.076 nan 8.300 nan 0.000 0.564 53 K N 0.000 120.504 120.400 0.173 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.344 56.287 0.095 0.000 0.838 53 K CB 0.000 32.546 32.500 0.076 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543