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 2ahp_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLXKNYHLE NEVARLKKLV GE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.577 121.176 119.600 -0.002 0.000 2.080 2 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 2 M C 1.520 177.819 176.300 -0.002 0.000 1.068 2 M CA 2.053 57.352 55.300 -0.002 0.000 1.109 2 M CB 0.063 32.663 32.600 -0.001 0.000 1.342 2 M HN 0.025 nan 8.290 nan 0.000 0.405 3 K N -0.969 119.430 120.400 -0.001 0.000 2.057 3 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 3 K C 2.056 178.655 176.600 -0.002 0.000 1.050 3 K CA 1.558 57.844 56.287 -0.001 0.000 0.935 3 K CB -0.210 32.289 32.500 -0.000 0.000 0.715 3 K HN 0.489 nan 8.250 nan 0.000 0.439 4 Q N 0.705 120.504 119.800 -0.002 0.000 2.124 4 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 4 Q C 2.111 178.108 176.000 -0.004 0.000 0.977 4 Q CA 1.161 56.963 55.803 -0.003 0.000 0.850 4 Q CB -0.077 28.660 28.738 -0.003 0.000 0.901 4 Q HN 0.275 nan 8.270 nan 0.000 0.429 5 L N 0.385 121.605 121.223 -0.004 0.000 2.093 5 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 5 L C 2.104 178.970 176.870 -0.006 0.000 1.085 5 L CA 1.116 55.953 54.840 -0.005 0.000 0.755 5 L CB -0.266 41.790 42.059 -0.005 0.000 0.904 5 L HN 0.251 nan 8.230 nan 0.000 0.435 6 E N 0.005 120.203 120.200 -0.004 0.000 2.077 6 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 6 E C 1.728 178.325 176.600 -0.004 0.000 0.989 6 E CA 1.333 57.731 56.400 -0.004 0.000 0.800 6 E CB -0.044 29.655 29.700 -0.001 0.000 0.746 6 E HN 0.449 nan 8.360 nan 0.000 0.452 7 D N 0.572 120.970 120.400 -0.003 0.000 2.117 7 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 7 D C 1.851 178.148 176.300 -0.006 0.000 0.987 7 D CA 1.079 55.077 54.000 -0.003 0.000 0.829 7 D CB -0.115 40.684 40.800 -0.002 0.000 0.961 7 D HN -0.047 nan 8.370 nan 0.000 0.460 8 K N 0.814 121.209 120.400 -0.007 0.000 2.057 8 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 8 K C 1.975 178.566 176.600 -0.015 0.000 1.049 8 K CA 0.676 56.957 56.287 -0.010 0.000 0.931 8 K CB -0.448 32.046 32.500 -0.010 0.000 0.714 8 K HN -0.067 nan 8.250 nan 0.000 0.440 9 V N 1.324 121.228 119.914 -0.016 0.000 2.282 9 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 9 V C 2.047 178.124 176.094 -0.028 0.000 1.057 9 V CA 2.305 64.591 62.300 -0.024 0.000 1.032 9 V CB -0.525 31.286 31.823 -0.020 0.000 0.645 9 V HN 0.427 nan 8.190 nan 0.000 0.447 10 E N 0.172 120.362 120.200 -0.016 0.000 2.058 10 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 10 E C 2.249 178.842 176.600 -0.011 0.000 0.997 10 E CA 1.613 58.007 56.400 -0.010 0.000 0.801 10 E CB -0.205 29.495 29.700 0.002 0.000 0.746 10 E HN 0.895 nan 8.360 nan 0.000 0.450 11 E N 1.112 121.305 120.200 -0.011 0.000 2.072 11 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 11 E C 2.112 178.701 176.600 -0.018 0.000 0.985 11 E CA 0.938 57.332 56.400 -0.010 0.000 0.801 11 E CB -0.337 29.358 29.700 -0.009 0.000 0.750 11 E HN 0.233 nan 8.360 nan 0.000 0.452 12 L N 0.405 121.610 121.223 -0.029 0.000 2.141 12 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 12 L C 1.710 178.533 176.870 -0.080 0.000 1.094 12 L CA -0.062 54.753 54.840 -0.041 0.000 0.763 12 L CB -0.345 41.690 42.059 -0.041 0.000 0.908 12 L HN 0.244 nan 8.230 nan 0.000 0.437 16 N N -0.216 118.469 118.700 -0.025 0.000 2.069 16 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 16 N C 1.519 177.039 175.510 0.016 0.000 1.031 16 N CA 2.242 55.247 53.050 -0.074 0.000 0.852 16 N CB -0.260 38.087 38.487 -0.233 0.000 1.018 16 N HN 0.651 nan 8.380 nan 0.000 0.423 17 Y N -0.173 120.155 120.300 0.047 0.000 2.263 17 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 17 Y C 2.868 178.802 175.900 0.056 0.000 1.130 17 Y CA 0.938 59.062 58.100 0.041 0.000 1.179 17 Y CB -0.392 38.093 38.460 0.041 0.000 0.998 17 Y HN 0.316 nan 8.280 nan 0.000 0.532 18 H N 0.652 119.818 119.070 0.160 0.000 2.352 18 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 18 H C 1.975 177.342 175.328 0.064 0.000 1.097 18 H CA 1.840 57.941 56.048 0.088 0.000 1.311 18 H CB -0.198 29.599 29.762 0.058 0.000 1.377 18 H HN 0.337 nan 8.280 nan 0.000 0.504 19 L N 0.413 121.570 121.223 -0.110 0.000 2.109 19 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 19 L C 2.699 179.516 176.870 -0.089 0.000 1.086 19 L CA 1.043 55.787 54.840 -0.161 0.000 0.760 19 L CB -0.299 41.734 42.059 -0.043 0.000 0.910 19 L HN 0.296 nan 8.230 nan 0.000 0.437 20 E N 0.057 120.257 120.200 -0.000 0.000 2.110 20 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 20 E C 1.917 178.515 176.600 -0.002 0.000 0.988 20 E CA 1.090 57.507 56.400 0.029 0.000 0.804 20 E CB 0.102 29.871 29.700 0.116 0.000 0.745 20 E HN 0.442 nan 8.360 nan 0.000 0.458 21 N N 0.638 119.329 118.700 -0.014 0.000 2.142 21 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 21 N C 1.639 177.109 175.510 -0.066 0.000 1.023 21 N CA 0.914 53.945 53.050 -0.031 0.000 0.852 21 N CB -0.298 38.182 38.487 -0.010 0.000 0.998 21 N HN 0.245 nan 8.380 nan 0.000 0.424 22 E N 0.759 120.874 120.200 -0.142 0.000 2.058 22 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 22 E C 1.782 178.336 176.600 -0.077 0.000 0.997 22 E CA 1.048 57.364 56.400 -0.140 0.000 0.801 22 E CB 0.100 29.646 29.700 -0.257 0.000 0.746 22 E HN -0.002 nan 8.360 nan 0.000 0.450 23 V N 1.298 121.172 119.914 -0.066 0.000 2.252 23 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 23 V C 2.469 178.549 176.094 -0.025 0.000 1.056 23 V CA 2.038 64.316 62.300 -0.036 0.000 1.022 23 V CB -0.950 30.858 31.823 -0.025 0.000 0.641 23 V HN 0.476 nan 8.190 nan 0.000 0.445 24 A N -0.127 122.680 122.820 -0.022 0.000 1.883 24 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 24 A C 2.366 179.941 177.584 -0.015 0.000 1.186 24 A CA 2.133 54.161 52.037 -0.015 0.000 0.624 24 A CB -0.525 18.468 19.000 -0.012 0.000 0.822 24 A HN 0.551 nan 8.150 nan 0.000 0.444 25 R N -0.786 119.702 120.500 -0.020 0.000 2.075 25 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 25 R C 2.108 178.400 176.300 -0.014 0.000 1.126 25 R CA 1.326 57.416 56.100 -0.016 0.000 0.963 25 R CB -0.513 29.777 30.300 -0.016 0.000 0.858 25 R HN 0.494 nan 8.270 nan 0.000 0.435 26 L N 0.912 122.125 121.223 -0.018 0.000 2.093 26 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 26 L C 2.377 179.241 176.870 -0.010 0.000 1.085 26 L CA 1.435 56.267 54.840 -0.014 0.000 0.755 26 L CB -0.290 41.759 42.059 -0.017 0.000 0.904 26 L HN 0.134 nan 8.230 nan 0.000 0.435 27 K N 0.360 120.753 120.400 -0.011 0.000 2.026 27 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 27 K C 2.570 179.166 176.600 -0.006 0.000 1.048 27 K CA 1.979 58.261 56.287 -0.008 0.000 0.929 27 K CB -0.250 32.246 32.500 -0.008 0.000 0.713 27 K HN 0.274 nan 8.250 nan 0.000 0.439 28 K N 1.197 121.593 120.400 -0.007 0.000 2.097 28 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 28 K C 1.944 178.541 176.600 -0.005 0.000 1.050 28 K CA 1.412 57.696 56.287 -0.005 0.000 0.938 28 K CB -0.964 31.533 32.500 -0.006 0.000 0.718 28 K HN 0.095 nan 8.250 nan 0.000 0.442 29 L N 0.933 122.153 121.223 -0.005 0.000 2.013 29 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 29 L C 2.403 179.271 176.870 -0.003 0.000 1.073 29 L CA 2.298 57.136 54.840 -0.004 0.000 0.753 29 L CB -0.058 41.998 42.059 -0.004 0.000 0.890 29 L HN 0.387 nan 8.230 nan 0.000 0.432 30 V N -3.084 116.828 119.914 -0.004 0.000 3.596 30 V HA 0.470 4.590 4.120 -0.000 0.000 0.289 30 V C 1.333 177.425 176.094 -0.003 0.000 1.336 30 V CA 0.254 62.552 62.300 -0.003 0.000 1.137 30 V CB -0.769 31.052 31.823 -0.003 0.000 0.966 30 V HN 0.594 nan 8.190 nan 0.000 0.428 31 G N 0.420 109.218 108.800 -0.003 0.000 2.198 31 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 31 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 31 G C 0.111 175.010 174.900 -0.003 0.000 1.025 31 G CA 0.775 45.874 45.100 -0.002 0.000 0.769 31 G HN 0.836 nan 8.290 nan 0.000 0.507 32 E N 0.000 120.198 120.200 -0.003 0.000 0.000 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 32 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 32 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000