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 1ce0_1_C DATA FIRST_RESID 1 DATA SEQUENCE RLLQRIKQQE DKLEETLSKI YHLENEIARV KKLLG 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 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 L N 3.731 124.954 121.223 -0.000 0.000 2.291 2 L HA -0.016 4.324 4.340 0.000 0.000 0.214 2 L C 1.178 178.048 176.870 -0.000 0.000 1.120 2 L CA 1.102 55.942 54.840 0.000 0.000 0.799 2 L CB 0.058 42.117 42.059 0.000 0.000 0.925 2 L HN 0.704 nan 8.230 nan 0.000 0.446 3 L N -0.591 120.632 121.223 -0.000 0.000 2.068 3 L HA -0.134 4.206 4.340 0.000 0.000 0.204 3 L C 2.975 179.845 176.870 -0.001 0.000 1.076 3 L CA 2.337 57.177 54.840 -0.001 0.000 0.753 3 L CB -1.167 40.892 42.059 -0.001 0.000 0.910 3 L HN 0.379 nan 8.230 nan 0.000 0.439 4 Q N -0.650 119.149 119.800 -0.001 0.000 2.123 4 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 4 Q C 2.370 178.369 176.000 -0.001 0.000 0.966 4 Q CA 1.673 57.476 55.803 -0.001 0.000 0.845 4 Q CB -0.829 27.908 28.738 -0.001 0.000 0.907 4 Q HN 0.509 nan 8.270 nan 0.000 0.439 5 R N -0.355 120.145 120.500 -0.000 0.000 2.096 5 R HA 0.030 4.370 4.340 0.000 0.000 0.235 5 R C 2.252 178.553 176.300 0.000 0.000 1.127 5 R CA 1.338 57.438 56.100 0.000 0.000 0.968 5 R CB -0.232 30.068 30.300 0.000 0.000 0.861 5 R HN 0.443 nan 8.270 nan 0.000 0.440 6 I N 1.017 121.587 120.570 0.000 0.000 2.286 6 I HA -0.218 3.952 4.170 0.000 0.000 0.245 6 I C 2.184 178.301 176.117 -0.000 0.000 1.104 6 I CA 1.299 62.599 61.300 0.000 0.000 1.397 6 I CB -0.383 37.617 38.000 -0.000 0.000 1.072 6 I HN 0.108 nan 8.210 nan 0.000 0.417 7 K N 0.485 120.884 120.400 -0.001 0.000 2.148 7 K HA -0.220 4.100 4.320 0.000 0.000 0.204 7 K C 1.951 178.550 176.600 -0.001 0.000 1.050 7 K CA 1.204 57.490 56.287 -0.001 0.000 0.942 7 K CB -0.076 32.423 32.500 -0.002 0.000 0.724 7 K HN 0.426 nan 8.250 nan 0.000 0.446 8 Q N 0.085 119.884 119.800 -0.001 0.000 2.046 8 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 8 Q C 2.103 178.103 176.000 0.000 0.000 0.975 8 Q CA 1.304 57.107 55.803 -0.000 0.000 0.836 8 Q CB 0.141 28.879 28.738 0.000 0.000 0.896 8 Q HN 0.177 nan 8.270 nan 0.000 0.428 9 Q N 0.442 120.243 119.800 0.001 0.000 2.084 9 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 9 Q C 1.809 177.810 176.000 0.002 0.000 0.978 9 Q CA 1.595 57.399 55.803 0.002 0.000 0.844 9 Q CB -0.019 28.720 28.738 0.002 0.000 0.898 9 Q HN 0.494 nan 8.270 nan 0.000 0.426 10 E N 0.308 120.508 120.200 0.000 0.000 2.051 10 E HA -0.183 4.167 4.350 0.000 0.000 0.192 10 E C 1.661 178.261 176.600 -0.001 0.000 0.991 10 E CA 1.271 57.671 56.400 -0.000 0.000 0.799 10 E CB 0.055 29.754 29.700 -0.002 0.000 0.748 10 E HN 0.313 nan 8.360 nan 0.000 0.449 11 D N 0.372 120.771 120.400 -0.002 0.000 2.097 11 D HA -0.153 4.487 4.640 0.000 0.000 0.195 11 D C 1.802 178.102 176.300 -0.001 0.000 0.989 11 D CA 1.041 55.039 54.000 -0.003 0.000 0.827 11 D CB -0.170 40.628 40.800 -0.003 0.000 0.966 11 D HN -0.003 nan 8.370 nan 0.000 0.456 12 K N 0.482 120.883 120.400 0.001 0.000 2.032 12 K HA -0.090 4.230 4.320 0.000 0.000 0.209 12 K C 2.191 178.794 176.600 0.006 0.000 1.048 12 K CA 0.743 57.032 56.287 0.004 0.000 0.927 12 K CB -0.314 32.189 32.500 0.004 0.000 0.712 12 K HN 0.056 nan 8.250 nan 0.000 0.441 13 L N 0.761 121.987 121.223 0.006 0.000 2.079 13 L HA -0.215 4.125 4.340 0.000 0.000 0.210 13 L C 2.276 179.151 176.870 0.008 0.000 1.081 13 L CA 1.470 56.315 54.840 0.008 0.000 0.752 13 L CB -0.314 41.749 42.059 0.006 0.000 0.896 13 L HN 0.376 nan 8.230 nan 0.000 0.433 14 E N -0.162 120.040 120.200 0.003 0.000 2.051 14 E HA -0.271 4.079 4.350 0.000 0.000 0.192 14 E C 1.927 178.528 176.600 0.002 0.000 0.991 14 E CA 1.219 57.618 56.400 -0.001 0.000 0.799 14 E CB -0.041 29.654 29.700 -0.008 0.000 0.748 14 E HN 0.394 nan 8.360 nan 0.000 0.449 15 E N 0.338 120.540 120.200 0.004 0.000 2.106 15 E HA -0.100 4.250 4.350 0.000 0.000 0.192 15 E C 1.905 178.519 176.600 0.023 0.000 0.984 15 E CA 1.536 57.941 56.400 0.008 0.000 0.806 15 E CB -0.368 29.336 29.700 0.005 0.000 0.750 15 E HN 0.085 nan 8.360 nan 0.000 0.458 16 T N 0.767 115.335 114.554 0.023 0.000 2.746 16 T HA -0.069 4.281 4.350 0.000 0.000 0.267 16 T C 1.793 176.521 174.700 0.047 0.000 1.039 16 T CA 1.228 63.348 62.100 0.033 0.000 1.142 16 T CB -0.224 68.659 68.868 0.025 0.000 0.866 16 T HN 0.141 nan 8.240 nan 0.000 0.444 17 L N 0.833 122.080 121.223 0.041 0.000 2.201 17 L HA -0.047 4.293 4.340 0.000 0.000 0.212 17 L C 2.789 179.712 176.870 0.088 0.000 1.105 17 L CA 0.828 55.701 54.840 0.055 0.000 0.775 17 L CB -0.401 41.678 42.059 0.033 0.000 0.913 17 L HN 0.286 nan 8.230 nan 0.000 0.440 18 S N -0.208 115.532 115.700 0.067 0.000 2.387 18 S HA -0.153 4.317 4.470 0.000 0.000 0.226 18 S C 2.010 176.725 174.600 0.192 0.000 1.026 18 S CA 1.035 59.286 58.200 0.085 0.000 0.972 18 S CB 0.081 63.292 63.200 0.019 0.000 0.814 18 S HN 0.298 nan 8.310 nan 0.000 0.477 19 K N 0.424 120.905 120.400 0.134 0.000 2.026 19 K HA 0.024 4.344 4.320 0.000 0.000 0.208 19 K C 1.994 178.696 176.600 0.170 0.000 1.048 19 K CA 1.707 58.082 56.287 0.146 0.000 0.929 19 K CB -0.327 32.225 32.500 0.088 0.000 0.713 19 K HN 0.416 nan 8.250 nan 0.000 0.439 20 I N 0.273 120.922 120.570 0.132 0.000 2.286 20 I HA -0.310 3.860 4.170 0.000 0.000 0.248 20 I C 2.343 178.532 176.117 0.119 0.000 1.115 20 I CA 1.183 62.543 61.300 0.100 0.000 1.392 20 I CB -0.304 37.743 38.000 0.078 0.000 1.065 20 I HN 0.210 nan 8.210 nan 0.000 0.418 21 Y N 1.092 121.421 120.300 0.047 0.000 2.128 21 Y HA -0.387 4.163 4.550 0.000 0.000 0.284 21 Y C 2.741 178.675 175.900 0.057 0.000 1.154 21 Y CA 2.291 60.417 58.100 0.044 0.000 1.149 21 Y CB -0.659 37.830 38.460 0.049 0.000 0.976 21 Y HN 0.218 nan 8.280 nan 0.000 0.505 22 H N 0.156 119.218 119.070 -0.013 0.000 2.353 22 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 22 H C 1.970 177.212 175.328 -0.145 0.000 1.090 22 H CA 2.340 58.302 56.048 -0.144 0.000 1.327 22 H CB -0.447 29.352 29.762 0.063 0.000 1.383 22 H HN 0.461 nan 8.280 nan 0.000 0.508 23 L N -0.112 121.017 121.223 -0.157 0.000 2.141 23 L HA -0.122 4.218 4.340 0.000 0.000 0.209 23 L C 2.459 179.209 176.870 -0.200 0.000 1.094 23 L CA 1.449 56.179 54.840 -0.184 0.000 0.763 23 L CB -0.366 41.667 42.059 -0.044 0.000 0.908 23 L HN 0.399 nan 8.230 nan 0.000 0.437 24 E N 0.102 120.195 120.200 -0.178 0.000 2.085 24 E HA -0.213 4.137 4.350 0.000 0.000 0.194 24 E C 1.954 178.426 176.600 -0.213 0.000 0.994 24 E CA 1.274 57.579 56.400 -0.159 0.000 0.801 24 E CB 0.103 29.725 29.700 -0.131 0.000 0.743 24 E HN 0.441 nan 8.360 nan 0.000 0.453 25 N N 0.617 119.118 118.700 -0.331 0.000 2.120 25 N HA -0.150 4.590 4.740 0.000 0.000 0.188 25 N C 1.600 176.952 175.510 -0.263 0.000 1.024 25 N CA 0.858 53.718 53.050 -0.315 0.000 0.852 25 N CB -0.192 38.045 38.487 -0.416 0.000 1.003 25 N HN 0.168 nan 8.380 nan 0.000 0.424 26 E N 0.954 120.948 120.200 -0.343 0.000 2.051 26 E HA -0.080 4.270 4.350 0.000 0.000 0.192 26 E C 2.202 178.710 176.600 -0.153 0.000 0.991 26 E CA 0.622 56.866 56.400 -0.260 0.000 0.799 26 E CB -0.275 29.240 29.700 -0.308 0.000 0.748 26 E HN 0.420 nan 8.360 nan 0.000 0.449 27 I N 0.984 121.471 120.570 -0.139 0.000 2.394 27 I HA -0.212 3.958 4.170 0.000 0.000 0.251 27 I C 2.459 178.528 176.117 -0.079 0.000 1.136 27 I CA 0.899 62.145 61.300 -0.090 0.000 1.425 27 I CB -0.266 37.689 38.000 -0.076 0.000 1.079 27 I HN -0.015 nan 8.210 nan 0.000 0.425 28 A N 0.583 123.347 122.820 -0.093 0.000 1.930 28 A HA -0.189 4.131 4.320 0.000 0.000 0.217 28 A C 2.454 179.999 177.584 -0.065 0.000 1.175 28 A CA 1.313 53.306 52.037 -0.074 0.000 0.627 28 A CB -0.503 18.447 19.000 -0.084 0.000 0.815 28 A HN 0.304 nan 8.150 nan 0.000 0.443 29 R N -0.664 119.790 120.500 -0.077 0.000 2.073 29 R HA -0.046 4.294 4.340 0.000 0.000 0.229 29 R C 1.977 178.249 176.300 -0.047 0.000 1.120 29 R CA 1.459 57.523 56.100 -0.060 0.000 0.967 29 R CB -0.337 29.922 30.300 -0.068 0.000 0.862 29 R HN 0.298 nan 8.270 nan 0.000 0.436 30 V N 1.471 121.354 119.914 -0.052 0.000 2.407 30 V HA -0.245 3.875 4.120 0.000 0.000 0.248 30 V C 2.339 178.413 176.094 -0.033 0.000 1.055 30 V CA 1.664 63.941 62.300 -0.039 0.000 1.049 30 V CB -0.325 31.473 31.823 -0.041 0.000 0.662 30 V HN 0.327 nan 8.190 nan 0.000 0.455 31 K N -0.347 120.031 120.400 -0.036 0.000 2.057 31 K HA -0.192 4.128 4.320 0.000 0.000 0.206 31 K C 2.303 178.888 176.600 -0.025 0.000 1.050 31 K CA 1.375 57.644 56.287 -0.029 0.000 0.935 31 K CB -0.181 32.300 32.500 -0.032 0.000 0.715 31 K HN 0.334 nan 8.250 nan 0.000 0.439 32 K N 0.634 121.017 120.400 -0.027 0.000 2.097 32 K HA -0.119 4.201 4.320 0.000 0.000 0.206 32 K C 2.099 178.687 176.600 -0.019 0.000 1.049 32 K CA 0.593 56.867 56.287 -0.022 0.000 0.933 32 K CB 0.000 32.486 32.500 -0.024 0.000 0.717 32 K HN -0.013 nan 8.250 nan 0.000 0.442 33 L N 1.075 122.286 121.223 -0.020 0.000 2.012 33 L HA -0.172 4.168 4.340 0.000 0.000 0.210 33 L C 1.990 178.852 176.870 -0.014 0.000 1.073 33 L CA 1.553 56.383 54.840 -0.017 0.000 0.748 33 L CB -0.871 41.177 42.059 -0.018 0.000 0.891 33 L HN 0.163 nan 8.230 nan 0.000 0.431 34 L N -0.530 120.684 121.223 -0.015 0.000 2.191 34 L HA 0.124 4.464 4.340 0.000 0.000 0.212 34 L C 1.355 178.218 176.870 -0.012 0.000 1.103 34 L CA 1.113 55.945 54.840 -0.013 0.000 0.769 34 L CB -1.223 40.828 42.059 -0.014 0.000 0.908 34 L HN 0.491 nan 8.230 nan 0.000 0.438 35 G N 0.000 108.793 108.800 -0.012 0.000 0.000 35 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 35 G CA 0.000 45.093 45.100 -0.011 0.000 0.000 35 G HN 0.000 nan 8.290 nan 0.000 0.000