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 1ctd_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSEEELANAF RIFDKNADGY IDIEELGEIL RATG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.515 32.500 0.024 0.000 1.064 2 S N 2.968 118.676 115.700 0.013 0.000 2.588 2 S HA 0.239 nan 4.470 nan 0.000 0.269 2 S C 0.211 174.815 174.600 0.006 0.000 1.157 2 S CA -0.930 57.275 58.200 0.007 0.000 0.824 2 S CB 3.224 66.426 63.200 0.003 0.000 1.126 2 S HN -0.045 8.274 8.310 0.016 0.000 0.464 3 E N 2.574 122.774 120.200 -0.001 0.000 2.097 3 E HA -0.419 nan 4.350 nan 0.000 0.196 3 E C 1.884 178.476 176.600 -0.014 0.000 1.000 3 E CA 3.410 59.803 56.400 -0.012 0.000 0.804 3 E CB -0.069 29.618 29.700 -0.020 0.000 0.740 3 E HN 0.570 8.929 8.360 -0.002 0.000 0.454 4 E N -0.914 119.280 120.200 -0.011 0.000 2.038 4 E HA -0.343 nan 4.350 nan 0.000 0.195 4 E C 2.453 179.051 176.600 -0.004 0.000 1.000 4 E CA 2.939 59.334 56.400 -0.010 0.000 0.803 4 E CB -0.295 29.400 29.700 -0.008 0.000 0.750 4 E HN 0.095 8.450 8.360 -0.009 0.000 0.448 5 E N -0.757 119.443 120.200 -0.000 0.000 2.077 5 E HA -0.288 nan 4.350 nan 0.000 0.193 5 E C 2.748 179.354 176.600 0.010 0.000 0.989 5 E CA 2.755 59.156 56.400 0.002 0.000 0.800 5 E CB -0.213 29.491 29.700 0.005 0.000 0.746 5 E HN -0.301 8.059 8.360 0.001 0.000 0.452 6 L N -0.677 120.561 121.223 0.024 0.000 2.141 6 L HA -0.316 nan 4.340 nan 0.000 0.209 6 L C 1.460 178.375 176.870 0.074 0.000 1.094 6 L CA 2.655 57.529 54.840 0.057 0.000 0.763 6 L CB -0.465 41.629 42.059 0.058 0.000 0.908 6 L HN 0.266 8.508 8.230 0.019 0.000 0.437 7 A N -0.608 122.230 122.820 0.031 0.000 1.892 7 A HA -0.504 nan 4.320 nan 0.000 0.218 7 A C 1.952 179.584 177.584 0.080 0.000 1.188 7 A CA 3.524 55.583 52.037 0.036 0.000 0.631 7 A CB -1.048 17.948 19.000 -0.006 0.000 0.822 7 A HN 0.538 8.691 8.150 0.004 0.000 0.447 8 N N -1.528 117.186 118.700 0.023 0.000 2.084 8 N HA -0.365 nan 4.740 nan 0.000 0.190 8 N C 2.094 177.553 175.510 -0.085 0.000 1.030 8 N CA 2.643 55.681 53.050 -0.020 0.000 0.849 8 N CB -0.647 37.817 38.487 -0.038 0.000 1.012 8 N HN -0.701 7.684 8.380 0.008 0.000 0.423 9 A N 0.420 123.176 122.820 -0.106 0.000 1.917 9 A HA -0.307 nan 4.320 nan 0.000 0.219 9 A C 2.022 179.376 177.584 -0.383 0.000 1.182 9 A CA 2.931 54.776 52.037 -0.320 0.000 0.633 9 A CB -0.782 18.148 19.000 -0.117 0.000 0.819 9 A HN -0.564 7.557 8.150 -0.049 0.000 0.448 10 F N -0.715 119.173 119.950 -0.104 0.000 2.095 10 F HA -0.413 nan 4.527 nan 0.000 0.298 10 F C 1.698 177.503 175.800 0.008 0.000 1.104 10 F CA 3.807 61.842 58.000 0.058 0.000 1.232 10 F CB 0.205 39.239 39.000 0.057 0.000 0.987 10 F HN 0.242 8.686 8.300 0.240 0.000 0.475 11 R N -2.411 118.128 120.500 0.065 0.000 2.096 11 R HA -0.339 nan 4.340 nan 0.000 0.235 11 R C 2.061 178.294 176.300 -0.112 0.000 1.127 11 R CA 2.929 59.019 56.100 -0.016 0.000 0.968 11 R CB -0.313 29.999 30.300 0.021 0.000 0.861 11 R HN -0.560 7.704 8.270 0.136 0.087 0.440 12 I N -2.626 117.811 120.570 -0.223 0.000 2.226 12 I HA -0.362 nan 4.170 nan 0.000 0.245 12 I C 1.956 177.971 176.117 -0.169 0.000 1.100 12 I CA 3.127 64.261 61.300 -0.277 0.000 1.374 12 I CB 0.122 37.858 38.000 -0.440 0.000 1.057 12 I HN -0.109 7.947 8.210 -0.257 0.000 0.413 13 F N -2.184 117.710 119.950 -0.093 0.000 2.234 13 F HA -0.069 nan 4.527 nan 0.000 0.296 13 F C 1.653 177.349 175.800 -0.173 0.000 1.089 13 F CA 0.028 57.951 58.000 -0.128 0.000 1.343 13 F CB -0.253 38.655 39.000 -0.154 0.000 1.040 13 F HN -0.409 7.637 8.300 -0.424 0.000 0.498 14 D N -0.519 119.834 120.400 -0.079 0.000 2.885 14 D HA -0.030 nan 4.640 nan 0.000 0.234 14 D C 0.856 177.117 176.300 -0.064 0.000 1.129 14 D CA -0.930 52.977 54.000 -0.155 0.000 0.991 14 D CB -1.556 39.051 40.800 -0.322 0.000 1.137 14 D HN 0.072 8.354 8.370 -0.146 0.000 0.459 15 K N 1.612 121.998 120.400 -0.023 0.000 2.034 15 K HA -0.338 nan 4.320 nan 0.000 0.214 15 K C 1.253 177.846 176.600 -0.010 0.000 1.051 15 K CA 2.187 58.469 56.287 -0.008 0.000 0.931 15 K CB -0.612 31.892 32.500 0.007 0.000 0.715 15 K HN 0.220 8.422 8.250 -0.003 0.046 0.446 16 N N -4.390 114.306 118.700 -0.007 0.000 2.421 16 N HA -0.016 nan 4.740 nan 0.000 0.201 16 N C -0.156 175.350 175.510 -0.006 0.000 1.198 16 N CA -0.226 52.824 53.050 0.001 0.000 0.838 16 N CB 0.350 38.846 38.487 0.014 0.000 1.011 16 N HN -0.674 7.856 8.380 -0.005 -0.152 0.463 17 A N 0.016 122.823 122.820 -0.022 0.000 2.798 17 A HA -0.343 nan 4.320 nan 0.000 0.282 17 A C 0.114 177.667 177.584 -0.052 0.000 1.464 17 A CA 1.455 53.473 52.037 -0.031 0.000 0.844 17 A CB -1.430 17.558 19.000 -0.020 0.000 1.006 17 A HN -0.056 7.948 8.150 -0.029 0.128 0.577 18 D N -3.670 116.691 120.400 -0.064 0.000 2.340 18 D HA -0.046 nan 4.640 nan 0.000 0.220 18 D C 1.109 177.125 176.300 -0.474 0.000 1.039 18 D CA -0.730 53.180 54.000 -0.150 0.000 0.866 18 D CB -0.105 40.722 40.800 0.045 0.000 0.913 18 D HN -0.386 8.162 8.370 -0.038 -0.201 0.523 19 G N -2.099 106.556 108.800 -0.241 0.000 2.203 19 G HA2 -0.439 nan 3.960 nan 0.000 0.263 19 G HA3 -0.439 nan 3.960 nan 0.000 0.263 19 G C -1.270 173.679 174.900 0.082 0.000 1.012 19 G CA 0.862 45.901 45.100 -0.101 0.000 0.749 19 G HN -0.327 7.953 8.290 -0.107 -0.053 0.512 20 Y N -3.206 117.203 120.300 0.183 0.000 2.677 20 Y HA 0.176 nan 4.550 nan 0.000 0.334 20 Y C -1.513 174.288 175.900 -0.165 0.000 1.154 20 Y CA -2.427 55.758 58.100 0.142 0.000 1.070 20 Y CB 2.823 41.339 38.460 0.093 0.000 1.294 20 Y HN -0.299 8.213 8.280 -0.005 -0.234 0.475 21 I N 0.400 121.013 120.570 0.071 0.000 2.646 21 I HA 0.258 nan 4.170 nan 0.000 0.299 21 I C -1.401 174.724 176.117 0.014 0.000 1.036 21 I CA -1.333 59.944 61.300 -0.037 0.000 1.074 21 I CB 3.319 41.245 38.000 -0.123 0.000 1.258 21 I HN 0.044 8.378 8.210 0.208 0.000 0.430 22 D N 5.202 125.596 120.400 -0.009 0.000 2.525 22 D HA 0.356 nan 4.640 nan 0.000 0.249 22 D C 0.956 177.236 176.300 -0.035 0.000 1.072 22 D CA -1.003 52.986 54.000 -0.018 0.000 1.067 22 D CB 1.165 41.961 40.800 -0.006 0.000 1.282 22 D HN 0.320 9.049 8.370 -0.018 -0.369 0.587 23 I N -0.329 120.222 120.570 -0.032 0.000 2.143 23 I HA -0.494 nan 4.170 nan 0.000 0.245 23 I C 0.401 176.494 176.117 -0.040 0.000 1.068 23 I CA 3.094 64.373 61.300 -0.035 0.000 1.326 23 I CB 0.141 38.124 38.000 -0.028 0.000 1.028 23 I HN 0.171 8.364 8.210 -0.029 0.000 0.412 24 E N -2.823 117.357 120.200 -0.033 0.000 2.046 24 E HA -0.311 nan 4.350 nan 0.000 0.190 24 E C 2.657 179.231 176.600 -0.045 0.000 0.982 24 E CA 2.721 59.102 56.400 -0.032 0.000 0.800 24 E CB -1.034 28.654 29.700 -0.020 0.000 0.756 24 E HN 0.368 8.712 8.360 -0.026 0.000 0.449 25 E N 0.037 120.209 120.200 -0.047 0.000 2.097 25 E HA -0.351 nan 4.350 nan 0.000 0.196 25 E C 2.584 179.100 176.600 -0.141 0.000 1.000 25 E CA 2.268 58.627 56.400 -0.069 0.000 0.804 25 E CB -0.148 29.520 29.700 -0.053 0.000 0.740 25 E HN -0.211 8.129 8.360 -0.035 0.000 0.454 26 L N -1.406 119.742 121.223 -0.126 0.000 2.043 26 L HA -0.342 nan 4.340 nan 0.000 0.212 26 L C 1.503 178.285 176.870 -0.147 0.000 1.075 26 L CA 3.361 58.111 54.840 -0.149 0.000 0.752 26 L CB -0.255 41.749 42.059 -0.093 0.000 0.891 26 L HN 0.362 8.433 8.230 -0.090 0.105 0.432 27 G N -2.417 106.322 108.800 -0.101 0.000 2.529 27 G HA2 -0.469 nan 3.960 nan 0.000 0.219 27 G HA3 -0.469 nan 3.960 nan 0.000 0.219 27 G C 0.955 175.798 174.900 -0.095 0.000 1.177 27 G CA 2.594 47.646 45.100 -0.080 0.000 0.773 27 G HN -0.330 7.825 8.290 -0.082 0.086 0.573 28 E N 0.935 121.070 120.200 -0.108 0.000 2.085 28 E HA -0.328 nan 4.350 nan 0.000 0.194 28 E C 2.583 179.073 176.600 -0.184 0.000 0.994 28 E CA 2.797 59.136 56.400 -0.102 0.000 0.801 28 E CB -0.655 29.009 29.700 -0.060 0.000 0.743 28 E HN -0.497 7.802 8.360 -0.102 0.000 0.453 29 I N -0.890 119.454 120.570 -0.376 0.000 2.202 29 I HA -0.387 nan 4.170 nan 0.000 0.242 29 I C 2.629 178.615 176.117 -0.217 0.000 1.091 29 I CA 3.031 64.028 61.300 -0.505 0.000 1.368 29 I CB -0.229 37.343 38.000 -0.714 0.000 1.058 29 I HN -0.944 6.955 8.210 -0.382 0.082 0.410 30 L N -0.331 120.796 121.223 -0.160 0.000 2.043 30 L HA -0.416 nan 4.340 nan 0.000 0.212 30 L C 2.164 179.001 176.870 -0.055 0.000 1.075 30 L CA 2.929 57.717 54.840 -0.088 0.000 0.752 30 L CB -0.491 41.525 42.059 -0.072 0.000 0.891 30 L HN 0.126 8.250 8.230 -0.176 0.000 0.432 31 R N -4.288 116.180 120.500 -0.053 0.000 2.127 31 R HA -0.192 nan 4.340 nan 0.000 0.238 31 R C -0.048 176.246 176.300 -0.010 0.000 1.134 31 R CA 0.710 56.794 56.100 -0.026 0.000 0.975 31 R CB -0.675 29.614 30.300 -0.020 0.000 0.865 31 R HN -0.269 7.958 8.270 -0.071 0.000 0.447 32 A N -0.385 122.430 122.820 -0.009 0.000 2.362 32 A HA 0.134 nan 4.320 nan 0.000 0.276 32 A C -0.858 176.739 177.584 0.020 0.000 1.153 32 A CA 0.300 52.351 52.037 0.022 0.000 0.813 32 A CB 0.078 19.116 19.000 0.063 0.000 1.081 32 A HN -0.781 7.220 8.150 -0.034 0.128 0.507 33 T N 3.081 117.649 114.554 0.025 0.000 3.053 33 T HA 0.449 nan 4.350 nan 0.000 0.363 33 T C 0.776 175.485 174.700 0.015 0.000 1.239 33 T CA -0.511 61.603 62.100 0.024 0.000 1.071 33 T CB -0.431 68.455 68.868 0.031 0.000 1.089 33 T HN 0.164 8.419 8.240 0.025 0.000 0.527 34 G N 0.000 108.806 108.800 0.009 0.000 5.446 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 nan 3.960 nan 0.000 0.244 34 G CA 0.000 45.103 45.100 0.006 0.000 0.502 34 G HN 0.000 8.295 8.290 0.008 0.000 0.925