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 2rme_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPISLDLTXH LLREVLEXAR AEQLAQQEHS KRKLXEII 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 P HA 0.000 4.416 4.420 -0.007 0.000 0.216 1 P C 0.000 177.296 177.300 -0.006 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 2 P HA 0.262 4.679 4.420 -0.006 0.000 0.276 2 P C -1.284 176.011 177.300 -0.009 0.000 1.261 2 P CA -0.679 62.417 63.100 -0.007 0.000 0.800 2 P CB 0.968 32.665 31.700 -0.006 0.000 1.066 3 I N -1.203 119.362 120.570 -0.008 0.000 2.769 3 I HA 0.052 4.214 4.170 -0.012 0.000 0.298 3 I C -0.501 175.612 176.117 -0.008 0.000 1.128 3 I CA -0.502 60.793 61.300 -0.009 0.000 1.031 3 I CB 2.045 40.040 38.000 -0.008 0.000 1.235 3 I HN -0.267 7.939 8.210 -0.006 0.000 0.423 4 S N 4.383 120.077 115.700 -0.010 0.000 3.797 4 S HA -0.296 4.169 4.470 -0.009 0.000 0.374 4 S C -1.915 172.682 174.600 -0.006 0.000 0.970 4 S CA 0.654 58.849 58.200 -0.008 0.000 1.177 4 S CB -0.874 62.323 63.200 -0.004 0.000 0.891 4 S HN 0.502 8.804 8.310 -0.014 0.000 0.491 5 L N -6.110 115.107 121.223 -0.010 0.000 2.342 5 L HA 0.318 4.657 4.340 -0.001 0.000 0.272 5 L C -1.420 175.443 176.870 -0.012 0.000 1.398 5 L CA 0.226 55.062 54.840 -0.006 0.000 0.651 5 L CB 0.746 42.803 42.059 -0.003 0.000 0.902 5 L HN -0.452 7.768 8.230 -0.016 0.000 0.525 6 D N 0.527 120.914 120.400 -0.022 0.000 1.948 6 D HA -0.009 4.616 4.640 -0.024 0.000 0.376 6 D C -0.347 175.904 176.300 -0.082 0.000 1.209 6 D CA 1.087 55.063 54.000 -0.040 0.000 1.207 6 D CB 0.990 41.762 40.800 -0.047 0.000 1.980 6 D HN 0.021 8.377 8.370 -0.023 0.000 0.471 7 L N -0.030 121.133 121.223 -0.099 0.000 3.094 7 L HA 0.278 4.422 4.340 -0.327 0.000 0.254 7 L C -0.351 176.485 176.870 -0.056 0.000 1.298 7 L CA -0.012 54.723 54.840 -0.175 0.000 1.050 7 L CB 0.229 42.174 42.059 -0.190 0.000 1.420 7 L HN -0.372 7.817 8.230 -0.069 0.000 0.548 11 L N 0.725 122.019 121.223 0.119 0.000 2.362 11 L HA -0.118 4.259 4.340 0.061 0.000 0.219 11 L C 0.878 177.770 176.870 0.036 0.000 1.134 11 L CA 2.167 57.045 54.840 0.063 0.000 0.807 11 L CB 0.168 42.255 42.059 0.047 0.000 0.927 11 L HN 0.543 8.696 8.230 0.124 0.151 0.447 12 L N -2.852 118.390 121.223 0.032 0.000 2.990 12 L HA -0.013 4.333 4.340 0.011 0.000 0.231 12 L C -0.876 175.990 176.870 -0.007 0.000 1.341 12 L CA -0.031 54.816 54.840 0.012 0.000 1.208 12 L CB -2.031 40.036 42.059 0.013 0.000 1.571 12 L HN -0.372 7.848 8.230 0.048 0.039 0.453 13 R N -5.430 115.064 120.500 -0.009 0.000 1.569 13 R HA -0.066 4.262 4.340 -0.020 0.000 0.032 13 R C 0.082 176.370 176.300 -0.019 0.000 0.811 13 R CA 0.186 56.270 56.100 -0.026 0.000 3.393 13 R CB -0.208 30.056 30.300 -0.061 0.000 0.779 13 R HN -0.362 7.840 8.270 0.003 0.070 0.572 14 E N -0.063 120.135 120.200 -0.004 0.000 2.075 14 E HA 0.020 4.370 4.350 -0.002 0.000 0.190 14 E C 1.169 177.778 176.600 0.014 0.000 0.969 14 E CA 1.750 58.156 56.400 0.009 0.000 0.815 14 E CB 0.919 30.642 29.700 0.037 0.000 0.776 14 E HN -0.011 8.353 8.360 0.007 0.000 0.457 15 V N -1.225 118.700 119.914 0.018 0.000 3.129 15 V HA -0.246 3.883 4.120 0.015 0.000 0.259 15 V C 0.769 176.868 176.094 0.010 0.000 1.116 15 V CA 2.448 64.757 62.300 0.015 0.000 1.127 15 V CB 0.413 32.247 31.823 0.018 0.000 0.742 15 V HN -0.706 7.497 8.190 0.022 0.000 0.474 16 L N -4.107 117.121 121.223 0.007 0.000 2.509 16 L HA -0.032 4.311 4.340 0.005 0.000 0.222 16 L C 0.282 177.153 176.870 0.002 0.000 1.123 16 L CA 0.269 55.111 54.840 0.004 0.000 0.856 16 L CB -0.280 41.780 42.059 0.001 0.000 0.985 16 L HN -0.539 7.665 8.230 0.006 0.030 0.456 20 R N -1.685 118.820 120.500 0.009 0.000 2.276 20 R HA 0.042 4.387 4.340 0.009 0.000 0.195 20 R C -0.008 176.299 176.300 0.012 0.000 0.908 20 R CA 0.899 57.005 56.100 0.010 0.000 1.083 20 R CB 1.000 31.305 30.300 0.008 0.000 1.182 20 R HN -0.069 8.207 8.270 0.009 0.000 0.608 21 A N -0.868 121.960 122.820 0.014 0.000 2.147 21 A HA 0.061 4.395 4.320 0.022 0.000 0.211 21 A C 1.158 178.755 177.584 0.022 0.000 1.160 21 A CA 1.133 53.182 52.037 0.020 0.000 0.781 21 A CB -0.408 18.604 19.000 0.020 0.000 0.842 21 A HN -0.079 8.078 8.150 0.012 0.000 0.475 22 E N -1.655 118.555 120.200 0.016 0.000 2.268 22 E HA -0.278 4.080 4.350 0.013 0.000 0.195 22 E C 0.229 176.839 176.600 0.017 0.000 0.995 22 E CA 1.929 58.337 56.400 0.014 0.000 0.836 22 E CB -0.100 29.606 29.700 0.009 0.000 0.763 22 E HN 0.425 8.764 8.360 0.013 0.029 0.491 23 Q N -3.455 116.356 119.800 0.018 0.000 2.206 23 Q HA 0.069 4.421 4.340 0.019 0.000 0.265 23 Q C -0.737 175.278 176.000 0.025 0.000 0.866 23 Q CA -0.580 55.234 55.803 0.019 0.000 1.073 23 Q CB -0.055 28.691 28.738 0.014 0.000 1.165 23 Q HN -0.243 8.003 8.270 0.017 0.034 0.465 24 L N -5.781 115.463 121.223 0.036 0.000 3.126 24 L HA 0.211 4.579 4.340 0.047 0.000 0.355 24 L C -1.996 174.922 176.870 0.079 0.000 1.288 24 L CA 1.018 55.885 54.840 0.045 0.000 0.852 24 L CB 0.054 42.128 42.059 0.025 0.000 1.193 24 L HN -0.574 7.543 8.230 0.038 0.137 0.565 25 A N -1.209 121.667 122.820 0.094 0.000 3.165 25 A HA 0.295 4.750 4.320 0.227 0.000 0.212 25 A C -1.115 176.507 177.584 0.063 0.000 0.935 25 A CA 0.600 52.710 52.037 0.121 0.000 1.100 25 A CB 0.604 19.642 19.000 0.065 0.000 1.260 25 A HN -0.029 8.163 8.150 0.070 0.000 0.532 26 Q N -1.877 117.993 119.800 0.116 0.000 1.858 26 Q HA -0.098 4.182 4.340 -0.101 0.000 0.148 26 Q C 0.549 176.598 176.000 0.082 0.000 0.613 26 Q CA 1.423 57.239 55.803 0.021 0.000 0.901 26 Q CB 0.095 28.829 28.738 -0.006 0.000 1.050 26 Q HN 0.153 8.545 8.270 0.204 0.000 0.263 27 Q N 1.074 120.919 119.800 0.076 0.000 2.187 27 Q HA -0.268 4.105 4.340 0.055 0.000 0.199 27 Q C 1.341 177.390 176.000 0.081 0.000 0.957 27 Q CA 2.920 58.761 55.803 0.064 0.000 0.857 27 Q CB -0.273 28.487 28.738 0.038 0.000 0.929 27 Q HN 0.301 8.608 8.270 0.062 0.000 0.453 28 E N -1.531 118.726 120.200 0.095 0.000 2.209 28 E HA -0.347 4.017 4.350 0.022 0.000 0.196 28 E C 1.735 178.347 176.600 0.021 0.000 0.993 28 E CA 3.058 59.486 56.400 0.046 0.000 0.819 28 E CB -0.629 29.084 29.700 0.023 0.000 0.745 28 E HN 0.402 8.827 8.360 0.108 0.000 0.477 29 H N -3.059 116.011 119.070 -0.000 0.000 2.423 29 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 29 H C 1.873 177.201 175.328 -0.000 0.000 1.075 29 H CA 3.615 59.663 56.048 -0.000 0.000 1.342 29 H CB -0.178 29.584 29.762 -0.000 0.000 1.395 29 H HN -0.674 7.684 8.280 0.344 0.128 0.530 30 S N -2.845 112.923 115.700 0.114 0.000 2.607 30 S HA -0.097 4.410 4.470 0.062 0.000 0.224 30 S C 0.586 175.204 174.600 0.031 0.000 0.969 30 S CA 2.205 60.441 58.200 0.061 0.000 0.927 30 S CB -0.506 62.722 63.200 0.047 0.000 0.772 30 S HN -0.154 8.094 8.310 0.123 0.135 0.533 31 K N 1.389 121.800 120.400 0.019 0.000 2.276 31 K HA -0.034 4.288 4.320 0.005 0.000 0.198 31 K C 1.342 177.934 176.600 -0.013 0.000 1.052 31 K CA 0.744 57.031 56.287 0.000 0.000 0.984 31 K CB 1.015 33.512 32.500 -0.005 0.000 0.836 31 K HN -0.468 7.576 8.250 0.022 0.220 0.490 32 R N -1.489 118.993 120.500 -0.029 0.000 2.097 32 R HA -0.192 4.120 4.340 -0.046 0.000 0.236 32 R C 0.614 176.905 176.300 -0.016 0.000 1.135 32 R CA 1.447 57.523 56.100 -0.040 0.000 0.934 32 R CB 0.422 30.679 30.300 -0.071 0.000 0.846 32 R HN -0.686 7.468 8.270 -0.035 0.095 0.431 33 K N -3.094 117.305 120.400 -0.001 0.000 3.239 33 K HA -0.343 3.984 4.320 0.012 0.000 0.270 33 K C -1.084 175.518 176.600 0.002 0.000 1.083 33 K CA 0.212 56.502 56.287 0.005 0.000 0.782 33 K CB -1.708 30.793 32.500 0.002 0.000 1.290 33 K HN -0.374 7.881 8.250 0.007 0.000 0.474 37 I N -0.605 119.971 120.570 0.009 0.000 9.182 37 I HA -0.373 3.800 4.170 0.006 0.000 0.126 37 I C -0.975 175.145 176.117 0.006 0.000 1.859 37 I CA 0.495 61.799 61.300 0.006 0.000 2.053 37 I CB -0.087 37.916 38.000 0.005 0.000 3.954 37 I HN -0.135 8.080 8.210 0.009 0.000 0.174 38 I N 0.000 120.573 120.570 0.005 0.000 0.000 38 I HA 0.000 4.173 4.170 0.005 0.000 0.000 38 I CA 0.000 61.303 61.300 0.005 0.000 0.000 38 I CB 0.000 38.002 38.000 0.004 0.000 0.000 38 I HN 0.000 8.213 8.210 0.004 0.000 0.000