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 1oco_1_L DATA FIRST_RESID 1 DATA SEQUENCE SHYEEGPGKN IPFSVENKWR LLAMMTLFFG SGFAAPFFIV RHQLLKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.308 174.600 -0.486 0.000 1.055 1 S CA 0.000 57.938 58.200 -0.437 0.000 1.107 1 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 2 H N 1.985 120.801 119.070 -0.423 0.000 2.820 2 H HA 0.196 4.752 4.556 0.000 0.000 0.291 2 H C -0.844 174.291 175.328 -0.322 0.000 1.412 2 H CA -0.000 55.870 56.048 -0.296 0.000 1.176 2 H CB -0.601 29.030 29.762 -0.219 0.000 1.467 2 H HN 0.464 nan 8.280 nan 0.000 0.517 3 Y N 1.304 121.634 120.300 0.051 0.000 2.383 3 Y HA 0.102 4.652 4.550 0.000 0.000 0.344 3 Y C 1.144 177.052 175.900 0.015 0.000 0.986 3 Y CA -0.794 57.319 58.100 0.021 0.000 1.175 3 Y CB 0.549 39.006 38.460 -0.006 0.000 1.152 3 Y HN 0.117 nan 8.280 nan 0.000 0.511 4 E N 2.826 123.118 120.200 0.153 0.000 2.438 4 E HA 0.017 4.367 4.350 0.000 0.000 0.261 4 E C -0.393 176.245 176.600 0.062 0.000 1.103 4 E CA 0.249 56.695 56.400 0.077 0.000 0.959 4 E CB 0.589 30.314 29.700 0.042 0.000 0.958 4 E HN 0.689 nan 8.360 nan 0.000 0.447 5 E N -0.917 119.302 120.200 0.032 0.000 2.416 5 E HA 0.617 4.967 4.350 0.000 0.000 0.273 5 E C -0.364 176.234 176.600 -0.003 0.000 0.935 5 E CA -0.720 55.689 56.400 0.015 0.000 0.784 5 E CB 2.070 31.782 29.700 0.022 0.000 1.301 5 E HN 0.598 nan 8.360 nan 0.000 0.454 6 G N 1.295 110.087 108.800 -0.013 0.000 2.699 6 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 6 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 6 G C -2.803 172.078 174.900 -0.032 0.000 1.301 6 G CA -1.342 43.747 45.100 -0.019 0.000 0.816 6 G HN 0.361 nan 8.290 nan 0.000 0.595 7 P HA 0.254 nan 4.420 nan 0.000 0.257 7 P C 1.232 178.501 177.300 -0.052 0.000 1.153 7 P CA 2.621 65.699 63.100 -0.037 0.000 0.762 7 P CB 0.167 31.851 31.700 -0.027 0.000 0.743 8 G N 3.066 111.820 108.800 -0.075 0.000 2.184 8 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 8 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 8 G C 0.846 175.667 174.900 -0.131 0.000 0.975 8 G CA 0.430 45.467 45.100 -0.106 0.000 0.642 8 G HN 0.564 nan 8.290 nan 0.000 0.536 9 K N 0.065 120.402 120.400 -0.105 0.000 2.373 9 K HA 0.105 4.425 4.320 0.000 0.000 0.200 9 K C 1.246 177.785 176.600 -0.102 0.000 1.054 9 K CA 0.415 56.647 56.287 -0.092 0.000 1.065 9 K CB 0.214 32.687 32.500 -0.045 0.000 0.886 9 K HN 0.423 nan 8.250 nan 0.000 0.546 10 N N 1.933 120.560 118.700 -0.122 0.000 2.376 10 N HA 0.060 4.800 4.740 0.000 0.000 0.249 10 N C 0.007 175.414 175.510 -0.171 0.000 1.140 10 N CA -0.216 52.762 53.050 -0.119 0.000 0.870 10 N CB -0.179 38.255 38.487 -0.087 0.000 1.124 10 N HN 0.226 nan 8.380 nan 0.000 0.505 11 I N -4.169 116.242 120.570 -0.267 0.000 3.074 11 I HA 0.545 4.715 4.170 0.000 0.000 0.310 11 I C -2.078 173.807 176.117 -0.387 0.000 1.153 11 I CA -2.092 58.969 61.300 -0.397 0.000 0.993 11 I CB 2.188 39.724 38.000 -0.773 0.000 1.237 11 I HN -0.339 nan 8.210 nan 0.000 0.443 12 P HA 0.190 nan 4.420 nan 0.000 0.257 12 P C -0.656 176.629 177.300 -0.025 0.000 1.325 12 P CA 0.381 63.419 63.100 -0.103 0.000 0.850 12 P CB -0.367 31.338 31.700 0.008 0.000 1.324 13 F N -2.198 117.710 119.950 -0.069 0.000 2.578 13 F HA 0.643 5.170 4.527 0.000 0.000 0.311 13 F C 0.004 175.774 175.800 -0.048 0.000 1.094 13 F CA -1.911 56.049 58.000 -0.067 0.000 0.923 13 F CB 0.723 39.660 39.000 -0.105 0.000 1.230 13 F HN -0.342 nan 8.300 nan 0.000 0.450 14 S N 1.162 116.916 115.700 0.089 0.000 2.549 14 S HA 0.290 4.760 4.470 0.000 0.000 0.283 14 S C 0.026 174.681 174.600 0.091 0.000 1.320 14 S CA -0.221 57.997 58.200 0.030 0.000 1.058 14 S CB 1.087 64.311 63.200 0.040 0.000 0.882 14 S HN 0.835 nan 8.310 nan 0.000 0.498 15 V N 4.968 124.892 119.914 0.016 0.000 3.070 15 V HA 0.262 4.382 4.120 0.000 0.000 0.345 15 V C 0.953 177.047 176.094 -0.001 0.000 1.403 15 V CA -0.189 62.135 62.300 0.039 0.000 1.155 15 V CB 0.147 31.983 31.823 0.022 0.000 1.140 15 V HN 0.846 nan 8.190 nan 0.000 0.505 16 E N 0.928 121.129 120.200 0.001 0.000 2.107 16 E HA -0.003 4.347 4.350 0.000 0.000 0.191 16 E C 0.983 177.580 176.600 -0.005 0.000 0.982 16 E CA 0.631 57.029 56.400 -0.004 0.000 0.809 16 E CB -0.077 29.626 29.700 0.004 0.000 0.756 16 E HN 0.559 nan 8.360 nan 0.000 0.459 17 N N 1.177 119.878 118.700 0.002 0.000 2.446 17 N HA 0.012 4.752 4.740 0.000 0.000 0.265 17 N C 0.677 176.137 175.510 -0.083 0.000 0.975 17 N CA -0.139 52.911 53.050 -0.000 0.000 0.928 17 N CB 1.201 39.725 38.487 0.062 0.000 1.160 17 N HN -0.050 nan 8.380 nan 0.000 0.495 18 K N 2.465 122.717 120.400 -0.247 0.000 2.280 18 K HA -0.079 4.241 4.320 0.000 0.000 0.202 18 K C 0.612 176.822 176.600 -0.650 0.000 1.047 18 K CA 1.026 57.014 56.287 -0.498 0.000 0.942 18 K CB -0.051 32.011 32.500 -0.729 0.000 0.739 18 K HN 0.519 nan 8.250 nan 0.000 0.457 19 W N 1.061 122.374 121.300 0.021 0.000 2.576 19 W HA 0.232 4.892 4.660 -0.000 0.000 0.275 19 W C 2.515 179.047 176.519 0.022 0.000 1.241 19 W CA -0.210 57.145 57.345 0.018 0.000 1.328 19 W CB 0.106 29.574 29.460 0.014 0.000 1.092 19 W HN -0.031 nan 8.180 nan 0.000 0.586 20 R N 0.527 121.129 120.500 0.169 0.000 2.115 20 R HA -0.129 4.211 4.340 0.000 0.000 0.226 20 R C 2.095 178.439 176.300 0.074 0.000 1.100 20 R CA 1.123 57.294 56.100 0.118 0.000 0.980 20 R CB -0.482 29.874 30.300 0.093 0.000 0.875 20 R HN 0.163 nan 8.270 nan 0.000 0.445 21 L N 0.921 122.162 121.223 0.031 0.000 2.027 21 L HA -0.143 4.197 4.340 0.000 0.000 0.206 21 L C 2.019 178.888 176.870 -0.001 0.000 1.074 21 L CA 1.571 56.414 54.840 0.005 0.000 0.745 21 L CB -0.602 41.447 42.059 -0.017 0.000 0.898 21 L HN 0.225 nan 8.230 nan 0.000 0.433 22 L N -0.614 120.606 121.223 -0.005 0.000 2.051 22 L HA -0.292 4.048 4.340 0.000 0.000 0.214 22 L C 2.409 179.331 176.870 0.086 0.000 1.076 22 L CA 1.944 56.809 54.840 0.043 0.000 0.758 22 L CB -0.571 41.577 42.059 0.147 0.000 0.890 22 L HN 0.493 nan 8.230 nan 0.000 0.433 23 A N -1.002 121.880 122.820 0.103 0.000 1.930 23 A HA -0.165 4.155 4.320 0.000 0.000 0.215 23 A C 2.153 179.783 177.584 0.076 0.000 1.176 23 A CA 1.131 53.224 52.037 0.095 0.000 0.632 23 A CB -0.254 18.805 19.000 0.099 0.000 0.819 23 A HN 0.420 nan 8.150 nan 0.000 0.445 24 M N -1.066 118.566 119.600 0.053 0.000 2.099 24 M HA -0.094 4.386 4.480 0.000 0.000 0.262 24 M C 2.353 178.682 176.300 0.048 0.000 1.067 24 M CA 1.628 56.945 55.300 0.028 0.000 1.124 24 M CB -0.444 32.141 32.600 -0.025 0.000 1.353 24 M HN 0.377 nan 8.290 nan 0.000 0.410 25 M N -0.942 118.681 119.600 0.038 0.000 2.202 25 M HA -0.182 4.298 4.480 0.000 0.000 0.262 25 M C 2.081 178.592 176.300 0.351 0.000 1.063 25 M CA 1.414 56.831 55.300 0.195 0.000 1.097 25 M CB -0.694 31.995 32.600 0.148 0.000 1.382 25 M HN 0.287 nan 8.290 nan 0.000 0.413 26 T N 0.813 115.482 114.554 0.191 0.000 2.737 26 T HA -0.073 4.277 4.350 0.000 0.000 0.265 26 T C 1.650 176.452 174.700 0.170 0.000 1.038 26 T CA 1.048 63.246 62.100 0.164 0.000 1.144 26 T CB 0.006 68.934 68.868 0.100 0.000 0.866 26 T HN 0.105 nan 8.240 nan 0.000 0.434 27 L N 0.432 121.739 121.223 0.140 0.000 2.083 27 L HA 0.069 4.409 4.340 0.000 0.000 0.209 27 L C 1.905 178.852 176.870 0.129 0.000 1.083 27 L CA 1.445 56.351 54.840 0.109 0.000 0.752 27 L CB -1.248 40.861 42.059 0.084 0.000 0.899 27 L HN 0.265 nan 8.230 nan 0.000 0.433 28 F N -0.132 119.811 119.950 -0.012 0.000 2.000 28 F HA -0.277 4.250 4.527 0.000 0.000 0.295 28 F C 2.367 178.106 175.800 -0.101 0.000 1.159 28 F CA 1.684 59.612 58.000 -0.122 0.000 1.171 28 F CB -0.631 38.203 39.000 -0.278 0.000 0.971 28 F HN -0.003 nan 8.300 nan 0.000 0.479 29 F N 0.650 120.653 119.950 0.088 0.000 2.134 29 F HA -0.009 4.518 4.527 0.000 0.000 0.299 29 F C 2.697 178.497 175.800 -0.001 0.000 1.097 29 F CA 1.266 59.253 58.000 -0.022 0.000 1.264 29 F CB -1.487 37.562 39.000 0.080 0.000 1.001 29 F HN 0.126 nan 8.300 nan 0.000 0.479 30 G N -0.200 108.744 108.800 0.239 0.000 2.440 30 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 30 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 30 G C 1.806 176.793 174.900 0.144 0.000 1.154 30 G CA 1.359 46.561 45.100 0.170 0.000 0.767 30 G HN 0.455 nan 8.290 nan 0.000 0.552 31 S N 0.620 116.351 115.700 0.052 0.000 2.402 31 S HA 0.082 4.552 4.470 0.000 0.000 0.229 31 S C 2.431 177.034 174.600 0.006 0.000 1.021 31 S CA 1.518 59.720 58.200 0.003 0.000 0.974 31 S CB -0.666 62.499 63.200 -0.059 0.000 0.800 31 S HN 0.457 nan 8.310 nan 0.000 0.484 32 G N 0.712 109.490 108.800 -0.036 0.000 2.414 32 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 32 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 32 G C 1.190 176.167 174.900 0.127 0.000 1.188 32 G CA 0.711 45.794 45.100 -0.029 0.000 0.783 32 G HN 0.513 nan 8.290 nan 0.000 0.537 33 F N 2.350 122.348 119.950 0.081 0.000 2.202 33 F HA 0.042 4.569 4.527 -0.000 0.000 0.301 33 F C 2.712 178.701 175.800 0.316 0.000 1.082 33 F CA 1.287 59.396 58.000 0.181 0.000 1.313 33 F CB 0.047 39.150 39.000 0.172 0.000 1.024 33 F HN 0.220 nan 8.300 nan 0.000 0.495 34 A N -0.218 122.826 122.820 0.374 0.000 2.016 34 A HA 0.144 4.464 4.320 0.000 0.000 0.217 34 A C 2.365 180.191 177.584 0.404 0.000 1.162 34 A CA 1.002 53.294 52.037 0.426 0.000 0.662 34 A CB -1.283 17.910 19.000 0.321 0.000 0.812 34 A HN 0.412 nan 8.150 nan 0.000 0.450 35 A N 0.922 123.857 122.820 0.191 0.000 1.873 35 A HA -0.119 4.201 4.320 0.000 0.000 0.218 35 A C 0.273 177.916 177.584 0.098 0.000 1.193 35 A CA 2.117 54.226 52.037 0.121 0.000 0.629 35 A CB -1.794 17.221 19.000 0.024 0.000 0.826 35 A HN 0.434 nan 8.150 nan 0.000 0.447 36 P HA -0.147 nan 4.420 nan 0.000 0.215 36 P C 1.070 178.245 177.300 -0.208 0.000 1.157 36 P CA 1.215 64.198 63.100 -0.194 0.000 0.874 36 P CB -0.213 31.239 31.700 -0.412 0.000 0.790 37 F N -2.279 117.636 119.950 -0.058 0.000 2.126 37 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 37 F C 2.003 177.713 175.800 -0.151 0.000 1.096 37 F CA 1.369 59.300 58.000 -0.114 0.000 1.255 37 F CB -1.277 37.638 39.000 -0.141 0.000 0.997 37 F HN -0.136 nan 8.300 nan 0.000 0.479 38 F N -0.619 119.416 119.950 0.142 0.000 2.615 38 F HA 0.021 4.548 4.527 0.000 0.000 0.297 38 F C 2.177 178.020 175.800 0.072 0.000 1.124 38 F CA 0.472 58.529 58.000 0.095 0.000 1.451 38 F CB -0.651 38.392 39.000 0.072 0.000 1.103 38 F HN -0.086 nan 8.300 nan 0.000 0.569 39 I N -1.053 119.618 120.570 0.168 0.000 2.353 39 I HA -0.221 3.949 4.170 0.000 0.000 0.248 39 I C 2.176 178.355 176.117 0.104 0.000 1.119 39 I CA 0.733 62.106 61.300 0.123 0.000 1.417 39 I CB -0.376 37.651 38.000 0.045 0.000 1.078 39 I HN -0.087 nan 8.210 nan 0.000 0.421 40 V N 0.668 120.593 119.914 0.019 0.000 2.307 40 V HA -0.260 3.860 4.120 0.000 0.000 0.245 40 V C 2.594 178.684 176.094 -0.008 0.000 1.045 40 V CA 1.735 64.021 62.300 -0.024 0.000 1.024 40 V CB -0.730 31.045 31.823 -0.080 0.000 0.651 40 V HN 0.381 nan 8.190 nan 0.000 0.449 41 R N -0.712 119.784 120.500 -0.007 0.000 2.105 41 R HA -0.252 4.088 4.340 0.000 0.000 0.239 41 R C 2.397 178.726 176.300 0.049 0.000 1.135 41 R CA 2.136 58.228 56.100 -0.013 0.000 0.967 41 R CB -0.362 29.898 30.300 -0.066 0.000 0.861 41 R HN 0.728 nan 8.270 nan 0.000 0.442 42 H N 0.114 119.195 119.070 0.018 0.000 2.357 42 H HA -0.040 4.516 4.556 0.000 0.000 0.301 42 H C 1.923 177.256 175.328 0.009 0.000 1.082 42 H CA 1.741 57.806 56.048 0.028 0.000 1.342 42 H CB 0.122 29.911 29.762 0.044 0.000 1.389 42 H HN 0.157 nan 8.280 nan 0.000 0.511 43 Q N -0.388 119.314 119.800 -0.164 0.000 2.123 43 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 43 Q C 2.184 178.093 176.000 -0.152 0.000 0.966 43 Q CA 0.733 56.412 55.803 -0.208 0.000 0.845 43 Q CB -0.086 28.601 28.738 -0.084 0.000 0.907 43 Q HN 0.395 nan 8.270 nan 0.000 0.439 44 L N 0.012 121.180 121.223 -0.092 0.000 2.362 44 L HA -0.070 4.270 4.340 0.000 0.000 0.219 44 L C 1.138 177.966 176.870 -0.069 0.000 1.134 44 L CA 1.172 55.971 54.840 -0.068 0.000 0.807 44 L CB -0.219 41.812 42.059 -0.046 0.000 0.927 44 L HN 0.083 nan 8.230 nan 0.000 0.447 45 L N -0.024 121.145 121.223 -0.089 0.000 2.843 45 L HA 0.293 4.633 4.340 0.000 0.000 0.234 45 L C -0.235 176.572 176.870 -0.106 0.000 1.264 45 L CA -0.097 54.704 54.840 -0.064 0.000 1.052 45 L CB -0.126 41.926 42.059 -0.012 0.000 1.372 45 L HN 0.027 nan 8.230 nan 0.000 0.466 46 K N 1.362 121.694 120.400 -0.113 0.000 2.546 46 K HA 0.674 4.994 4.320 0.000 0.000 0.264 46 K C -1.119 175.440 176.600 -0.069 0.000 0.937 46 K CA -0.950 55.270 56.287 -0.111 0.000 0.833 46 K CB 3.396 35.782 32.500 -0.192 0.000 1.378 46 K HN 0.006 nan 8.250 nan 0.000 0.432 47 K N 0.000 120.372 120.400 -0.047 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.268 56.287 -0.032 0.000 0.000 47 K CB 0.000 32.484 32.500 -0.027 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000