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 2zxw_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.181 175.328 -0.246 0.000 0.993 2 H CA 0.000 55.812 56.048 -0.393 0.000 1.023 2 H CB 0.000 29.622 29.762 -0.233 0.000 1.292 3 Y N 0.279 120.445 120.300 -0.223 0.000 2.519 3 Y HA 0.233 4.783 4.550 0.000 0.000 0.324 3 Y C 0.791 176.689 175.900 -0.004 0.000 1.214 3 Y CA -0.915 57.109 58.100 -0.126 0.000 1.260 3 Y CB 0.398 38.728 38.460 -0.215 0.000 1.311 3 Y HN 0.335 nan 8.280 nan 0.000 0.505 4 E N 1.644 121.937 120.200 0.155 0.000 2.414 4 E HA 0.066 4.416 4.350 0.000 0.000 0.263 4 E C -0.772 175.871 176.600 0.071 0.000 1.000 4 E CA 0.161 56.610 56.400 0.081 0.000 0.914 4 E CB 0.340 30.055 29.700 0.025 0.000 0.948 4 E HN 0.613 nan 8.360 nan 0.000 0.444 5 E N 0.054 120.288 120.200 0.058 0.000 2.299 5 E HA 0.681 5.031 4.350 0.000 0.000 0.265 5 E C -0.107 176.499 176.600 0.011 0.000 0.911 5 E CA -0.871 55.556 56.400 0.044 0.000 0.789 5 E CB 2.016 31.758 29.700 0.071 0.000 1.246 5 E HN 0.595 nan 8.360 nan 0.000 0.427 6 G N 1.513 110.313 108.800 -0.001 0.000 2.603 6 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 6 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 6 G C -2.901 171.980 174.900 -0.031 0.000 1.286 6 G CA -1.360 43.733 45.100 -0.012 0.000 0.871 6 G HN 0.356 nan 8.290 nan 0.000 0.568 7 P HA 0.343 nan 4.420 nan 0.000 0.263 7 P C 1.154 178.415 177.300 -0.064 0.000 1.175 7 P CA 2.319 65.393 63.100 -0.043 0.000 0.761 7 P CB 0.560 32.241 31.700 -0.031 0.000 0.794 8 G N 2.248 110.991 108.800 -0.096 0.000 2.184 8 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 8 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 8 G C 0.956 175.756 174.900 -0.167 0.000 0.975 8 G CA 0.151 45.169 45.100 -0.137 0.000 0.642 8 G HN 0.517 nan 8.290 nan 0.000 0.536 9 K N -0.008 120.309 120.400 -0.140 0.000 2.491 9 K HA 0.117 4.437 4.320 0.000 0.000 0.211 9 K C 1.275 177.796 176.600 -0.131 0.000 1.210 9 K CA 0.628 56.841 56.287 -0.123 0.000 1.003 9 K CB 0.155 32.616 32.500 -0.065 0.000 1.009 9 K HN 0.560 nan 8.250 nan 0.000 0.577 10 N N 1.853 120.472 118.700 -0.134 0.000 2.389 10 N HA 0.060 4.800 4.740 0.000 0.000 0.237 10 N C 0.294 175.700 175.510 -0.173 0.000 1.148 10 N CA -0.188 52.789 53.050 -0.122 0.000 0.854 10 N CB -0.412 38.033 38.487 -0.069 0.000 1.115 10 N HN 0.234 nan 8.380 nan 0.000 0.492 11 I N -4.526 115.881 120.570 -0.273 0.000 2.865 11 I HA 0.515 4.685 4.170 0.000 0.000 0.302 11 I C -2.165 173.733 176.117 -0.365 0.000 1.140 11 I CA -2.143 58.929 61.300 -0.379 0.000 1.021 11 I CB 2.335 39.875 38.000 -0.767 0.000 1.233 11 I HN -0.353 nan 8.210 nan 0.000 0.427 12 P HA 0.178 nan 4.420 nan 0.000 0.257 12 P C -0.451 176.836 177.300 -0.022 0.000 1.281 12 P CA 0.398 63.436 63.100 -0.103 0.000 0.826 12 P CB -0.282 31.409 31.700 -0.016 0.000 1.237 13 F N -1.889 117.988 119.950 -0.121 0.000 2.579 13 F HA 0.749 5.276 4.527 0.000 0.000 0.324 13 F C 0.162 175.910 175.800 -0.086 0.000 1.058 13 F CA -1.723 56.208 58.000 -0.115 0.000 0.944 13 F CB 0.781 39.685 39.000 -0.161 0.000 1.245 13 F HN -0.354 nan 8.300 nan 0.000 0.477 14 S N 0.372 116.088 115.700 0.026 0.000 2.554 14 S HA 0.513 4.983 4.470 0.000 0.000 0.278 14 S C 0.101 174.714 174.600 0.023 0.000 1.242 14 S CA -0.258 57.917 58.200 -0.041 0.000 1.051 14 S CB 1.229 64.425 63.200 -0.007 0.000 0.986 14 S HN 1.139 nan 8.310 nan 0.000 0.502 15 V N 2.434 122.320 119.914 -0.048 0.000 3.070 15 V HA 0.479 4.599 4.120 0.000 0.000 0.345 15 V C 1.168 177.243 176.094 -0.033 0.000 1.403 15 V CA -0.043 62.251 62.300 -0.010 0.000 1.155 15 V CB -0.015 31.791 31.823 -0.028 0.000 1.140 15 V HN 0.753 nan 8.190 nan 0.000 0.505 16 E N 1.935 122.119 120.200 -0.027 0.000 2.072 16 E HA -0.060 4.290 4.350 0.000 0.000 0.191 16 E C 1.010 177.597 176.600 -0.022 0.000 0.985 16 E CA 1.161 57.546 56.400 -0.024 0.000 0.801 16 E CB 0.081 29.773 29.700 -0.014 0.000 0.750 16 E HN 0.768 nan 8.360 nan 0.000 0.452 17 N N -0.225 118.467 118.700 -0.014 0.000 2.407 17 N HA 0.039 4.779 4.740 0.000 0.000 0.277 17 N C 0.210 175.670 175.510 -0.083 0.000 0.995 17 N CA -0.134 52.906 53.050 -0.016 0.000 0.903 17 N CB 1.051 39.570 38.487 0.053 0.000 1.218 17 N HN 0.097 nan 8.380 nan 0.000 0.487 18 K N 2.399 122.644 120.400 -0.260 0.000 2.365 18 K HA -0.003 4.317 4.320 0.000 0.000 0.199 18 K C 0.716 177.034 176.600 -0.471 0.000 1.045 18 K CA 0.648 56.680 56.287 -0.425 0.000 0.962 18 K CB 0.068 32.186 32.500 -0.637 0.000 0.759 18 K HN 0.512 nan 8.250 nan 0.000 0.469 19 W N 1.379 122.695 121.300 0.026 0.000 2.481 19 W HA 0.219 4.879 4.660 -0.000 0.000 0.293 19 W C 2.554 179.089 176.519 0.026 0.000 1.201 19 W CA -0.198 57.161 57.345 0.024 0.000 1.328 19 W CB -0.002 29.469 29.460 0.018 0.000 1.112 19 W HN -0.053 nan 8.180 nan 0.000 0.546 20 R N 0.939 121.561 120.500 0.203 0.000 2.081 20 R HA -0.175 4.165 4.340 0.000 0.000 0.235 20 R C 2.165 178.520 176.300 0.092 0.000 1.131 20 R CA 1.579 57.758 56.100 0.131 0.000 0.960 20 R CB -0.705 29.653 30.300 0.097 0.000 0.856 20 R HN 0.207 nan 8.270 nan 0.000 0.436 21 L N 1.190 122.449 121.223 0.061 0.000 2.042 21 L HA -0.190 4.150 4.340 0.000 0.000 0.210 21 L C 2.118 179.014 176.870 0.043 0.000 1.076 21 L CA 1.536 56.405 54.840 0.048 0.000 0.749 21 L CB -0.645 41.431 42.059 0.028 0.000 0.893 21 L HN 0.237 nan 8.230 nan 0.000 0.432 22 L N 0.184 121.444 121.223 0.063 0.000 1.989 22 L HA -0.148 4.192 4.340 0.000 0.000 0.211 22 L C 2.599 179.538 176.870 0.115 0.000 1.071 22 L CA 2.243 57.145 54.840 0.104 0.000 0.749 22 L CB -1.379 40.802 42.059 0.202 0.000 0.890 22 L HN 0.329 nan 8.230 nan 0.000 0.431 23 A N -0.957 121.937 122.820 0.125 0.000 1.948 23 A HA -0.266 4.054 4.320 0.000 0.000 0.220 23 A C 2.226 179.852 177.584 0.069 0.000 1.177 23 A CA 2.351 54.447 52.037 0.097 0.000 0.636 23 A CB -0.562 18.495 19.000 0.096 0.000 0.815 23 A HN 0.519 nan 8.150 nan 0.000 0.449 24 M N -1.284 118.344 119.600 0.047 0.000 2.099 24 M HA -0.018 4.462 4.480 0.000 0.000 0.262 24 M C 2.336 178.634 176.300 -0.005 0.000 1.067 24 M CA 1.471 56.775 55.300 0.005 0.000 1.124 24 M CB -1.140 31.437 32.600 -0.039 0.000 1.353 24 M HN 0.461 nan 8.290 nan 0.000 0.410 25 M N -1.091 118.514 119.600 0.008 0.000 2.175 25 M HA -0.163 4.317 4.480 0.000 0.000 0.264 25 M C 2.096 178.538 176.300 0.237 0.000 1.063 25 M CA 1.416 56.765 55.300 0.082 0.000 1.119 25 M CB -0.565 32.129 32.600 0.157 0.000 1.377 25 M HN 0.247 nan 8.290 nan 0.000 0.415 26 T N 1.181 115.839 114.554 0.173 0.000 2.708 26 T HA -0.090 4.260 4.350 0.000 0.000 0.266 26 T C 1.779 176.559 174.700 0.134 0.000 1.037 26 T CA 1.117 63.315 62.100 0.164 0.000 1.146 26 T CB -0.240 68.700 68.868 0.119 0.000 0.865 26 T HN 0.288 nan 8.240 nan 0.000 0.435 27 L N -0.228 121.052 121.223 0.095 0.000 2.012 27 L HA -0.106 4.234 4.340 0.000 0.000 0.210 27 L C 2.245 179.151 176.870 0.060 0.000 1.073 27 L CA 1.596 56.476 54.840 0.067 0.000 0.748 27 L CB -0.528 41.562 42.059 0.052 0.000 0.891 27 L HN 0.260 nan 8.230 nan 0.000 0.431 28 F N 0.181 120.043 119.950 -0.147 0.000 2.060 28 F HA -0.233 4.294 4.527 0.000 0.000 0.295 28 F C 2.178 177.795 175.800 -0.304 0.000 1.120 28 F CA 1.642 59.461 58.000 -0.302 0.000 1.205 28 F CB -0.393 38.286 39.000 -0.535 0.000 0.986 28 F HN -0.147 nan 8.300 nan 0.000 0.470 29 F N 0.172 120.184 119.950 0.104 0.000 2.206 29 F HA 0.034 4.561 4.527 0.000 0.000 0.298 29 F C 2.669 178.486 175.800 0.028 0.000 1.090 29 F CA 0.992 58.997 58.000 0.008 0.000 1.323 29 F CB -1.306 37.732 39.000 0.063 0.000 1.028 29 F HN 0.066 nan 8.300 nan 0.000 0.492 30 G N 0.008 108.940 108.800 0.219 0.000 2.440 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 30 G C 1.784 176.776 174.900 0.152 0.000 1.154 30 G CA 1.260 46.474 45.100 0.189 0.000 0.767 30 G HN 0.441 nan 8.290 nan 0.000 0.552 31 S N 0.693 116.419 115.700 0.044 0.000 2.368 31 S HA 0.047 4.517 4.470 0.000 0.000 0.224 31 S C 2.486 177.091 174.600 0.008 0.000 1.029 31 S CA 1.548 59.745 58.200 -0.004 0.000 0.988 31 S CB -0.884 62.273 63.200 -0.071 0.000 0.838 31 S HN 0.457 nan 8.310 nan 0.000 0.462 32 G N 0.678 109.456 108.800 -0.035 0.000 2.421 32 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 32 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 32 G C 1.209 176.202 174.900 0.154 0.000 1.171 32 G CA 0.802 45.896 45.100 -0.009 0.000 0.775 32 G HN 0.519 nan 8.290 nan 0.000 0.543 33 F N 2.239 122.242 119.950 0.089 0.000 2.293 33 F HA 0.237 4.764 4.527 0.000 0.000 0.300 33 F C 2.610 178.598 175.800 0.313 0.000 1.086 33 F CA 0.867 58.977 58.000 0.183 0.000 1.375 33 F CB 0.045 39.156 39.000 0.184 0.000 1.045 33 F HN 0.215 nan 8.300 nan 0.000 0.516 34 A N -0.078 122.926 122.820 0.306 0.000 1.975 34 A HA 0.170 4.490 4.320 0.000 0.000 0.215 34 A C 2.403 180.202 177.584 0.359 0.000 1.170 34 A CA 0.975 53.231 52.037 0.364 0.000 0.656 34 A CB -1.304 17.880 19.000 0.306 0.000 0.821 34 A HN 0.382 nan 8.150 nan 0.000 0.449 35 A N 0.984 123.905 122.820 0.168 0.000 1.884 35 A HA -0.141 4.179 4.320 0.000 0.000 0.219 35 A C 0.243 177.870 177.584 0.071 0.000 1.197 35 A CA 2.207 54.308 52.037 0.106 0.000 0.637 35 A CB -1.828 17.181 19.000 0.015 0.000 0.827 35 A HN 0.457 nan 8.150 nan 0.000 0.450 36 P HA -0.117 nan 4.420 nan 0.000 0.216 36 P C 1.091 178.240 177.300 -0.252 0.000 1.150 36 P CA 1.045 64.010 63.100 -0.224 0.000 0.837 36 P CB -0.242 31.209 31.700 -0.416 0.000 0.786 37 F N -2.012 117.872 119.950 -0.110 0.000 2.161 37 F HA -0.135 4.392 4.527 0.000 0.000 0.300 37 F C 2.014 177.666 175.800 -0.248 0.000 1.089 37 F CA 1.256 59.138 58.000 -0.196 0.000 1.282 37 F CB -1.206 37.635 39.000 -0.264 0.000 1.010 37 F HN -0.159 nan 8.300 nan 0.000 0.485 38 F N -0.510 119.506 119.950 0.110 0.000 2.456 38 F HA 0.007 4.534 4.527 0.000 0.000 0.298 38 F C 2.095 177.927 175.800 0.054 0.000 1.104 38 F CA 0.637 58.680 58.000 0.072 0.000 1.435 38 F CB -0.545 38.485 39.000 0.050 0.000 1.078 38 F HN -0.099 nan 8.300 nan 0.000 0.546 39 I N -1.282 119.374 120.570 0.145 0.000 2.406 39 I HA -0.195 3.975 4.170 0.000 0.000 0.249 39 I C 2.218 178.388 176.117 0.089 0.000 1.122 39 I CA 0.543 61.905 61.300 0.103 0.000 1.431 39 I CB -0.440 37.578 38.000 0.029 0.000 1.087 39 I HN -0.134 nan 8.210 nan 0.000 0.424 40 V N 1.041 120.956 119.914 0.002 0.000 2.287 40 V HA -0.321 3.799 4.120 0.000 0.000 0.248 40 V C 2.668 178.757 176.094 -0.009 0.000 1.053 40 V CA 2.110 64.393 62.300 -0.028 0.000 1.027 40 V CB -0.746 31.028 31.823 -0.081 0.000 0.646 40 V HN 0.418 nan 8.190 nan 0.000 0.447 41 R N -0.476 120.014 120.500 -0.018 0.000 2.094 41 R HA -0.284 4.056 4.340 0.000 0.000 0.239 41 R C 2.416 178.744 176.300 0.046 0.000 1.137 41 R CA 2.530 58.618 56.100 -0.019 0.000 0.943 41 R CB -0.547 29.704 30.300 -0.082 0.000 0.850 41 R HN 0.743 nan 8.270 nan 0.000 0.433 42 H N 0.071 119.152 119.070 0.017 0.000 2.319 42 H HA -0.104 4.452 4.556 0.000 0.000 0.299 42 H C 2.007 177.339 175.328 0.008 0.000 1.092 42 H CA 2.131 58.197 56.048 0.029 0.000 1.302 42 H CB 0.037 29.826 29.762 0.045 0.000 1.373 42 H HN 0.242 nan 8.280 nan 0.000 0.497 43 Q N 0.148 119.904 119.800 -0.073 0.000 2.119 43 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 43 Q C 2.659 178.589 176.000 -0.117 0.000 0.972 43 Q CA 1.219 56.946 55.803 -0.127 0.000 0.847 43 Q CB -0.116 28.606 28.738 -0.026 0.000 0.903 43 Q HN 0.551 nan 8.270 nan 0.000 0.433 44 L N 0.032 121.211 121.223 -0.074 0.000 2.201 44 L HA -0.089 4.251 4.340 0.000 0.000 0.212 44 L C 1.899 178.727 176.870 -0.069 0.000 1.105 44 L CA 0.558 55.361 54.840 -0.061 0.000 0.775 44 L CB -0.255 41.779 42.059 -0.043 0.000 0.913 44 L HN 0.119 nan 8.230 nan 0.000 0.440 45 L N -0.614 120.557 121.223 -0.087 0.000 2.627 45 L HA 0.009 4.349 4.340 0.000 0.000 0.232 45 L C 1.887 178.691 176.870 -0.109 0.000 1.150 45 L CA 0.298 55.092 54.840 -0.076 0.000 0.917 45 L CB -0.122 41.913 42.059 -0.040 0.000 1.104 45 L HN 0.215 nan 8.230 nan 0.000 0.445 46 K N 0.067 120.376 120.400 -0.152 0.000 2.214 46 K HA 0.130 4.450 4.320 0.000 0.000 0.201 46 K C 0.556 177.106 176.600 -0.084 0.000 1.049 46 K CA 0.452 56.651 56.287 -0.146 0.000 0.978 46 K CB 0.713 33.090 32.500 -0.206 0.000 0.842 46 K HN -0.006 nan 8.250 nan 0.000 0.474 47 K N 0.000 120.355 120.400 -0.075 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 47 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543