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 1q82_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.620 122.017 120.400 -0.004 0.000 2.316 2 K HA 0.297 4.617 4.320 -0.000 0.000 0.267 2 K C 0.165 176.762 176.600 -0.004 0.000 1.025 2 K CA -0.634 55.650 56.287 -0.005 0.000 0.896 2 K CB 2.072 34.569 32.500 -0.004 0.000 1.124 2 K HN 0.804 nan 8.250 nan 0.000 0.451 3 K N 0.319 120.715 120.400 -0.006 0.000 2.118 3 K HA 0.362 4.682 4.320 -0.000 0.000 0.267 3 K C 0.115 176.713 176.600 -0.004 0.000 0.991 3 K CA -0.521 55.763 56.287 -0.005 0.000 0.916 3 K CB 1.112 33.608 32.500 -0.006 0.000 1.041 3 K HN 0.469 nan 8.250 nan 0.000 0.455 4 S N 1.261 116.960 115.700 -0.002 0.000 2.707 4 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 4 S C 0.975 175.574 174.600 -0.002 0.000 1.179 4 S CA -0.767 57.432 58.200 -0.002 0.000 0.992 4 S CB 1.512 64.712 63.200 -0.001 0.000 1.030 4 S HN 0.851 nan 8.310 nan 0.000 0.554 5 K N 0.195 120.594 120.400 -0.001 0.000 2.057 5 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 5 K C 2.195 178.795 176.600 -0.000 0.000 1.049 5 K CA 1.215 57.501 56.287 -0.001 0.000 0.931 5 K CB -0.862 31.638 32.500 -0.001 0.000 0.714 5 K HN 0.715 nan 8.250 nan 0.000 0.440 6 A N 0.732 123.552 122.820 0.001 0.000 1.845 6 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 6 A C 2.226 179.811 177.584 0.002 0.000 1.195 6 A CA 2.355 54.393 52.037 0.002 0.000 0.616 6 A CB -1.315 17.686 19.000 0.002 0.000 0.832 6 A HN 0.428 nan 8.150 nan 0.000 0.443 7 T N -0.361 114.194 114.554 0.002 0.000 2.685 7 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 7 T C 1.972 176.672 174.700 0.001 0.000 1.034 7 T CA 2.075 64.176 62.100 0.002 0.000 1.149 7 T CB -0.258 68.611 68.868 0.001 0.000 0.860 7 T HN 0.617 nan 8.240 nan 0.000 0.449 8 K N 0.750 121.150 120.400 -0.001 0.000 2.097 8 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 8 K C 2.247 178.847 176.600 -0.001 0.000 1.049 8 K CA 1.234 57.520 56.287 -0.003 0.000 0.933 8 K CB 0.003 32.500 32.500 -0.004 0.000 0.717 8 K HN 0.244 nan 8.250 nan 0.000 0.442 9 K N 0.126 120.527 120.400 0.001 0.000 2.026 9 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 9 K C 2.280 178.883 176.600 0.005 0.000 1.048 9 K CA 1.533 57.822 56.287 0.003 0.000 0.929 9 K CB -0.090 32.412 32.500 0.004 0.000 0.713 9 K HN 0.119 nan 8.250 nan 0.000 0.439 10 R N 0.799 121.302 120.500 0.005 0.000 2.083 10 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 10 R C 2.393 178.698 176.300 0.008 0.000 1.137 10 R CA 1.266 57.370 56.100 0.007 0.000 0.951 10 R CB -0.438 29.867 30.300 0.007 0.000 0.851 10 R HN 0.169 nan 8.270 nan 0.000 0.434 11 L N 0.077 121.303 121.223 0.006 0.000 2.083 11 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 11 L C 2.693 179.566 176.870 0.006 0.000 1.083 11 L CA 1.188 56.032 54.840 0.006 0.000 0.752 11 L CB -0.649 41.410 42.059 0.000 0.000 0.899 11 L HN 0.283 nan 8.230 nan 0.000 0.433 12 A N 0.321 123.143 122.820 0.004 0.000 1.865 12 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 12 A C 2.404 179.993 177.584 0.009 0.000 1.191 12 A CA 2.131 54.171 52.037 0.004 0.000 0.623 12 A CB -0.516 18.486 19.000 0.003 0.000 0.826 12 A HN 0.338 nan 8.150 nan 0.000 0.444 13 K N -0.355 120.051 120.400 0.010 0.000 2.032 13 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 13 K C 1.936 178.546 176.600 0.016 0.000 1.048 13 K CA 1.564 57.859 56.287 0.013 0.000 0.927 13 K CB -0.358 32.150 32.500 0.013 0.000 0.712 13 K HN 0.468 nan 8.250 nan 0.000 0.441 14 L N 0.859 122.092 121.223 0.017 0.000 2.079 14 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 14 L C 2.292 179.177 176.870 0.025 0.000 1.081 14 L CA 1.758 56.611 54.840 0.022 0.000 0.752 14 L CB -0.493 41.579 42.059 0.023 0.000 0.896 14 L HN 0.389 nan 8.230 nan 0.000 0.433 15 D N -0.214 120.199 120.400 0.021 0.000 2.117 15 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 15 D C 1.940 178.254 176.300 0.024 0.000 0.982 15 D CA 1.436 55.449 54.000 0.023 0.000 0.828 15 D CB -0.061 40.746 40.800 0.012 0.000 0.967 15 D HN 0.222 nan 8.370 nan 0.000 0.464 16 N N -0.663 118.049 118.700 0.020 0.000 2.142 16 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 16 N C 1.648 177.171 175.510 0.021 0.000 1.023 16 N CA 0.612 53.674 53.050 0.021 0.000 0.852 16 N CB 0.015 38.514 38.487 0.019 0.000 0.998 16 N HN 0.298 nan 8.380 nan 0.000 0.424 17 Q N 0.101 119.913 119.800 0.021 0.000 2.439 17 Q HA -0.052 4.288 4.340 -0.000 0.000 0.211 17 Q C 0.813 176.825 176.000 0.020 0.000 0.978 17 Q CA 0.584 56.398 55.803 0.020 0.000 0.897 17 Q CB -0.215 28.536 28.738 0.021 0.000 0.956 17 Q HN 0.441 nan 8.270 nan 0.000 0.483 18 N N 0.881 119.597 118.700 0.027 0.000 2.434 18 N HA -0.024 4.716 4.740 -0.000 0.000 0.196 18 N C -0.128 175.399 175.510 0.029 0.000 1.183 18 N CA -0.330 52.740 53.050 0.034 0.000 0.849 18 N CB 0.432 38.949 38.487 0.049 0.000 0.992 18 N HN 0.134 nan 8.380 nan 0.000 0.460 19 S N -0.476 115.234 115.700 0.018 0.000 2.707 19 S HA 0.317 4.787 4.470 -0.000 0.000 0.276 19 S C 0.098 174.694 174.600 -0.006 0.000 1.179 19 S CA -0.811 57.396 58.200 0.012 0.000 0.992 19 S CB 2.062 65.271 63.200 0.015 0.000 1.030 19 S HN 0.208 nan 8.310 nan 0.000 0.554 20 R N -0.208 120.284 120.500 -0.014 0.000 2.573 20 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 20 R C -1.077 175.186 176.300 -0.063 0.000 1.009 20 R CA -0.798 55.278 56.100 -0.039 0.000 1.059 20 R CB 0.920 31.200 30.300 -0.033 0.000 1.112 20 R HN 0.606 nan 8.270 nan 0.000 0.517 21 V N 5.733 125.588 119.914 -0.099 0.000 2.458 21 V HA 0.072 4.192 4.120 -0.000 0.000 0.287 21 V C -1.649 174.342 176.094 -0.171 0.000 1.009 21 V CA -0.884 61.325 62.300 -0.151 0.000 1.091 21 V CB 0.167 31.889 31.823 -0.169 0.000 0.960 21 V HN 0.817 nan 8.190 nan 0.000 0.476 22 P HA 0.024 nan 4.420 nan 0.000 0.265 22 P C 0.776 177.923 177.300 -0.256 0.000 1.187 22 P CA 0.261 63.244 63.100 -0.196 0.000 0.766 22 P CB 0.912 32.498 31.700 -0.191 0.000 0.820 23 A N 5.319 128.103 122.820 -0.060 0.000 1.927 23 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 23 A C 2.043 179.632 177.584 0.009 0.000 1.185 23 A CA 1.974 54.003 52.037 -0.013 0.000 0.639 23 A CB -1.779 17.257 19.000 0.060 0.000 0.820 23 A HN 0.862 nan 8.150 nan 0.000 0.451 24 W N -0.027 121.272 121.300 -0.001 0.000 2.374 24 W HA -0.081 4.579 4.660 -0.000 0.000 0.288 24 W C 1.282 177.801 176.519 0.000 0.000 1.218 24 W CA 1.355 58.700 57.345 -0.000 0.000 1.245 24 W CB -1.200 28.260 29.460 0.001 0.000 1.126 24 W HN 0.136 nan 8.180 nan 0.000 0.545 25 V N 2.198 121.674 119.914 -0.730 0.000 2.515 25 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 25 V C 2.768 178.707 176.094 -0.260 0.000 1.058 25 V CA 1.890 63.764 62.300 -0.709 0.000 1.064 25 V CB -0.739 30.544 31.823 -0.899 0.000 0.675 25 V HN 0.057 nan 8.190 nan 0.000 0.461 26 M N -0.406 119.084 119.600 -0.183 0.000 2.086 26 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 26 M C 2.210 178.493 176.300 -0.028 0.000 1.067 26 M CA 1.924 57.171 55.300 -0.089 0.000 1.116 26 M CB -1.161 31.402 32.600 -0.062 0.000 1.348 26 M HN 0.286 nan 8.290 nan 0.000 0.407 27 L N -0.525 120.709 121.223 0.017 0.000 2.093 27 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 27 L C 2.521 179.431 176.870 0.067 0.000 1.085 27 L CA 1.092 55.964 54.840 0.054 0.000 0.755 27 L CB -0.705 41.410 42.059 0.092 0.000 0.904 27 L HN 0.329 nan 8.230 nan 0.000 0.435 28 K N 0.163 120.621 120.400 0.097 0.000 2.288 28 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 28 K C 1.658 178.289 176.600 0.052 0.000 1.048 28 K CA 1.566 57.922 56.287 0.115 0.000 0.956 28 K CB 0.134 32.770 32.500 0.227 0.000 0.746 28 K HN 0.387 nan 8.250 nan 0.000 0.461 29 T N -2.600 111.960 114.554 0.009 0.000 3.054 29 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 29 T C -0.042 174.657 174.700 -0.002 0.000 1.035 29 T CA -0.121 61.976 62.100 -0.005 0.000 0.941 29 T CB 0.142 68.988 68.868 -0.037 0.000 1.026 29 T HN 0.143 nan 8.240 nan 0.000 0.533 30 D N 1.963 122.366 120.400 0.005 0.000 2.811 30 D HA -0.154 4.486 4.640 -0.000 0.000 0.231 30 D C 0.186 176.483 176.300 -0.004 0.000 1.157 30 D CA 1.649 55.652 54.000 0.005 0.000 0.716 30 D CB -1.299 39.506 40.800 0.009 0.000 1.077 30 D HN 0.855 nan 8.370 nan 0.000 0.428 36 N N 2.273 120.765 118.700 -0.347 0.000 2.558 36 N HA 0.146 4.886 4.740 -0.000 0.000 0.242 36 N C -0.175 175.183 175.510 -0.253 0.000 0.979 36 N CA -0.173 52.722 53.050 -0.258 0.000 0.931 36 N CB 0.656 39.069 38.487 -0.123 0.000 1.122 36 N HN 0.612 nan 8.380 nan 0.000 0.508 37 H N 1.494 120.555 119.070 -0.015 0.000 2.556 37 H HA 0.134 4.690 4.556 0.000 0.000 0.268 37 H C 0.372 175.697 175.328 -0.004 0.000 0.996 37 H CA 0.738 56.780 56.048 -0.010 0.000 1.157 37 H CB 0.609 30.364 29.762 -0.012 0.000 1.355 37 H HN 0.376 nan 8.280 nan 0.000 0.597 38 K N 0.946 121.387 120.400 0.068 0.000 2.514 38 K HA 0.173 4.492 4.320 -0.000 0.000 0.207 38 K C -0.151 176.469 176.600 0.034 0.000 1.035 38 K CA -0.234 56.084 56.287 0.051 0.000 1.113 38 K CB 0.769 33.296 32.500 0.044 0.000 0.846 38 K HN 0.176 nan 8.250 nan 0.000 0.491 39 R N 1.940 122.455 120.500 0.024 0.000 2.449 39 R HA 0.106 4.446 4.340 -0.000 0.000 0.296 39 R C 0.087 176.415 176.300 0.047 0.000 1.047 39 R CA 0.297 56.414 56.100 0.027 0.000 1.018 39 R CB 0.443 30.749 30.300 0.009 0.000 0.962 39 R HN 0.052 nan 8.270 nan 0.000 0.428 40 R N 2.545 123.085 120.500 0.066 0.000 2.451 40 R HA 0.138 4.478 4.340 -0.000 0.000 0.307 40 R C -1.277 175.099 176.300 0.128 0.000 0.965 40 R CA -0.805 55.343 56.100 0.080 0.000 0.865 40 R CB 0.867 31.204 30.300 0.061 0.000 1.174 40 R HN 0.594 nan 8.270 nan 0.000 0.455 41 H N 4.618 123.689 119.070 0.003 0.000 2.525 41 H HA 0.088 4.644 4.556 -0.000 0.000 0.339 41 H C 0.977 176.303 175.328 -0.004 0.000 1.109 41 H CA -0.313 55.722 56.048 -0.023 0.000 1.352 41 H CB 0.656 30.328 29.762 -0.151 0.000 1.461 41 H HN 0.729 nan 8.280 nan 0.000 0.533 42 W N 4.467 125.450 121.300 -0.527 0.000 2.363 42 W HA -0.128 4.532 4.660 -0.000 0.000 0.296 42 W C 1.200 177.558 176.519 -0.268 0.000 1.212 42 W CA 0.860 57.998 57.345 -0.344 0.000 1.260 42 W CB -0.388 28.877 29.460 -0.325 0.000 1.131 42 W HN 0.561 nan 8.180 nan 0.000 0.530 43 R N 0.219 120.045 120.500 -1.122 0.000 2.064 43 R HA 0.019 4.359 4.340 -0.000 0.000 0.221 43 R C 2.683 178.818 176.300 -0.276 0.000 1.136 43 R CA 0.524 56.153 56.100 -0.785 0.000 0.980 43 R CB -0.192 29.303 30.300 -1.341 0.000 0.876 43 R HN -0.217 nan 8.270 nan 0.000 0.437 44 R N 0.648 121.084 120.500 -0.105 0.000 2.148 44 R HA 0.081 4.421 4.340 -0.000 0.000 0.227 44 R C 0.197 176.482 176.300 -0.024 0.000 1.103 44 R CA 0.680 56.758 56.100 -0.037 0.000 0.983 44 R CB -0.412 29.882 30.300 -0.009 0.000 0.874 44 R HN 0.284 nan 8.270 nan 0.000 0.451 45 N N 0.448 119.140 118.700 -0.015 0.000 2.525 45 N HA 0.114 4.854 4.740 -0.000 0.000 0.288 45 N C -1.086 174.430 175.510 0.010 0.000 1.242 45 N CA -0.382 52.672 53.050 0.006 0.000 0.905 45 N CB 1.635 40.139 38.487 0.029 0.000 1.258 45 N HN -0.042 nan 8.380 nan 0.000 0.551 46 D N 0.277 120.688 120.400 0.018 0.000 2.863 46 D HA 0.184 4.824 4.640 -0.000 0.000 0.245 46 D C -0.427 175.888 176.300 0.025 0.000 1.211 46 D CA -0.248 53.766 54.000 0.024 0.000 0.888 46 D CB 1.852 42.663 40.800 0.017 0.000 1.483 46 D HN 0.532 nan 8.370 nan 0.000 0.533 47 T N 1.109 115.680 114.554 0.030 0.000 2.770 47 T HA 0.321 4.671 4.350 -0.000 0.000 0.281 47 T C 0.342 175.054 174.700 0.020 0.000 0.981 47 T CA -0.493 61.623 62.100 0.026 0.000 0.955 47 T CB 1.278 70.163 68.868 0.028 0.000 1.060 47 T HN 0.191 nan 8.240 nan 0.000 0.531 48 D N 0.120 120.530 120.400 0.017 0.000 2.466 48 D HA 0.566 5.206 4.640 -0.000 0.000 0.262 48 D C 0.198 176.506 176.300 0.013 0.000 1.177 48 D CA -0.003 54.005 54.000 0.014 0.000 1.035 48 D CB 0.395 41.202 40.800 0.012 0.000 1.105 48 D HN 0.872 nan 8.370 nan 0.000 0.551 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440