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 3eh3_1_C DATA FIRST_RESID 2 DATA SEQUENCE EEKPKGALAV ILVLTLTILV FWLGVYAVFF ARG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 3 E N 0.398 120.597 120.200 -0.003 0.000 1.277 3 E HA 0.311 4.659 4.350 -0.004 0.000 0.145 3 E C -1.283 175.315 176.600 -0.003 0.000 2.087 3 E CA -0.644 55.755 56.400 -0.003 0.000 1.237 3 E CB 0.111 29.809 29.700 -0.003 0.000 1.453 3 E HN 0.047 nan 8.360 nan 0.000 0.752 4 K N 2.363 122.761 120.400 -0.004 0.000 2.504 4 K HA 0.034 4.352 4.320 -0.004 0.000 0.278 4 K C -1.990 174.608 176.600 -0.004 0.000 1.025 4 K CA -0.485 55.799 56.287 -0.004 0.000 1.093 4 K CB 0.217 32.715 32.500 -0.004 0.000 0.873 4 K HN -0.021 nan 8.250 nan 0.000 0.483 5 P HA 0.074 nan 4.420 nan 0.000 0.218 5 P C -0.590 176.708 177.300 -0.004 0.000 1.793 5 P CA -0.203 62.895 63.100 -0.004 0.000 0.941 5 P CB 0.259 31.957 31.700 -0.005 0.000 1.919 6 K N 0.200 120.598 120.400 -0.003 0.000 2.148 6 K HA -0.272 4.046 4.320 -0.004 0.000 0.213 6 K C 2.190 178.789 176.600 -0.003 0.000 1.050 6 K CA 2.017 58.302 56.287 -0.003 0.000 0.932 6 K CB -1.360 31.139 32.500 -0.002 0.000 0.717 6 K HN 0.337 nan 8.250 nan 0.000 0.462 7 G N 1.295 110.093 108.800 -0.002 0.000 2.480 7 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.216 7 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.216 7 G C 1.738 176.637 174.900 -0.003 0.000 1.200 7 G CA 1.261 46.360 45.100 -0.002 0.000 0.782 7 G HN 0.427 nan 8.290 nan 0.000 0.554 8 A N 0.307 123.125 122.820 -0.004 0.000 1.978 8 A HA 0.078 4.396 4.320 -0.004 0.000 0.220 8 A C 2.479 180.060 177.584 -0.006 0.000 1.170 8 A CA 1.434 53.468 52.037 -0.005 0.000 0.636 8 A CB -0.388 18.609 19.000 -0.006 0.000 0.810 8 A HN 0.375 nan 8.150 nan 0.000 0.448 9 L N -0.889 120.331 121.223 -0.005 0.000 2.046 9 L HA -0.197 4.141 4.340 -0.004 0.000 0.208 9 L C 3.075 179.943 176.870 -0.005 0.000 1.077 9 L CA 1.133 55.969 54.840 -0.006 0.000 0.747 9 L CB -0.508 41.547 42.059 -0.006 0.000 0.896 9 L HN 0.424 nan 8.230 nan 0.000 0.432 10 A N -0.610 122.208 122.820 -0.003 0.000 1.930 10 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 10 A C 2.368 179.952 177.584 -0.001 0.000 1.175 10 A CA 1.495 53.532 52.037 -0.001 0.000 0.627 10 A CB -0.769 18.231 19.000 0.001 0.000 0.815 10 A HN 0.169 nan 8.150 nan 0.000 0.443 11 V N 1.028 120.941 119.914 -0.002 0.000 2.343 11 V HA -0.255 3.862 4.120 -0.004 0.000 0.247 11 V C 2.424 178.515 176.094 -0.005 0.000 1.051 11 V CA 2.027 64.326 62.300 -0.003 0.000 1.036 11 V CB -0.632 31.189 31.823 -0.004 0.000 0.654 11 V HN 0.781 nan 8.190 nan 0.000 0.451 12 I N -2.233 118.333 120.570 -0.007 0.000 3.251 12 I HA -0.042 4.126 4.170 -0.004 0.000 0.277 12 I C 2.151 178.262 176.117 -0.009 0.000 1.268 12 I CA 0.997 62.291 61.300 -0.010 0.000 1.449 12 I CB -0.240 37.752 38.000 -0.013 0.000 1.083 12 I HN 0.232 nan 8.210 nan 0.000 0.464 13 L N 1.265 122.485 121.223 -0.005 0.000 2.072 13 L HA -0.080 4.258 4.340 -0.004 0.000 0.205 13 L C 2.520 179.392 176.870 0.004 0.000 1.079 13 L CA 1.686 56.524 54.840 -0.002 0.000 0.752 13 L CB -0.365 41.693 42.059 -0.000 0.000 0.906 13 L HN 0.201 nan 8.230 nan 0.000 0.436 14 V N 0.414 120.332 119.914 0.006 0.000 2.295 14 V HA -0.304 3.814 4.120 -0.004 0.000 0.246 14 V C 2.655 178.757 176.094 0.013 0.000 1.049 14 V CA 1.733 64.041 62.300 0.013 0.000 1.024 14 V CB -0.676 31.154 31.823 0.013 0.000 0.648 14 V HN 0.442 nan 8.190 nan 0.000 0.447 15 L N -0.068 121.155 121.223 0.000 0.000 2.079 15 L HA -0.187 4.150 4.340 -0.004 0.000 0.210 15 L C 2.413 179.281 176.870 -0.004 0.000 1.081 15 L CA 2.499 57.333 54.840 -0.011 0.000 0.752 15 L CB -0.765 41.282 42.059 -0.020 0.000 0.896 15 L HN 0.344 nan 8.230 nan 0.000 0.433 16 T N -0.293 114.260 114.554 -0.001 0.000 2.737 16 T HA -0.126 4.222 4.350 -0.004 0.000 0.265 16 T C 1.880 176.592 174.700 0.020 0.000 1.038 16 T CA 1.780 63.879 62.100 -0.002 0.000 1.144 16 T CB -0.311 68.548 68.868 -0.014 0.000 0.866 16 T HN 0.305 nan 8.240 nan 0.000 0.434 17 L N 1.016 122.257 121.223 0.030 0.000 2.079 17 L HA -0.135 4.203 4.340 -0.004 0.000 0.210 17 L C 2.856 179.784 176.870 0.097 0.000 1.081 17 L CA 1.266 56.139 54.840 0.054 0.000 0.752 17 L CB -1.228 40.859 42.059 0.047 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.433 18 T N 0.076 114.684 114.554 0.090 0.000 2.668 18 T HA -0.093 4.255 4.350 -0.004 0.000 0.262 18 T C 1.858 176.656 174.700 0.163 0.000 1.045 18 T CA 1.039 63.227 62.100 0.147 0.000 1.152 18 T CB -0.330 68.581 68.868 0.071 0.000 0.864 18 T HN 0.153 nan 8.240 nan 0.000 0.419 19 I N 1.253 121.858 120.570 0.059 0.000 2.908 19 I HA -0.114 4.054 4.170 -0.004 0.000 0.271 19 I C 1.821 178.033 176.117 0.159 0.000 1.275 19 I CA 1.127 62.469 61.300 0.069 0.000 1.446 19 I CB -0.927 37.078 38.000 0.009 0.000 1.092 19 I HN 0.267 nan 8.210 nan 0.000 0.482 20 L N -0.601 120.720 121.223 0.164 0.000 2.546 20 L HA 0.025 4.363 4.340 -0.004 0.000 0.185 20 L C 2.469 179.480 176.870 0.235 0.000 1.247 20 L CA 0.274 55.214 54.840 0.168 0.000 0.848 20 L CB -0.765 41.338 42.059 0.074 0.000 1.133 20 L HN -0.160 nan 8.230 nan 0.000 0.504 21 V N 0.662 120.684 119.914 0.180 0.000 2.313 21 V HA -0.402 3.716 4.120 -0.004 0.000 0.261 21 V C 2.222 178.408 176.094 0.154 0.000 1.096 21 V CA 2.380 64.769 62.300 0.148 0.000 1.090 21 V CB -0.790 31.109 31.823 0.126 0.000 0.683 21 V HN 0.225 nan 8.190 nan 0.000 0.452 22 F N -1.656 118.360 119.950 0.111 0.000 1.999 22 F HA -0.143 4.382 4.527 -0.004 0.000 0.293 22 F C 2.210 178.101 175.800 0.152 0.000 1.173 22 F CA 2.309 60.375 58.000 0.110 0.000 1.162 22 F CB -0.789 38.273 39.000 0.103 0.000 0.981 22 F HN 0.107 nan 8.300 nan 0.000 0.479 23 W N 0.239 121.678 121.300 0.232 0.000 2.290 23 W HA -0.307 4.351 4.660 -0.003 0.000 0.318 23 W C 2.291 178.871 176.519 0.102 0.000 1.248 23 W CA 1.666 59.086 57.345 0.124 0.000 1.263 23 W CB -0.663 28.827 29.460 0.050 0.000 1.147 23 W HN 0.016 nan 8.180 nan 0.000 0.494 24 L N 0.213 121.690 121.223 0.423 0.000 2.027 24 L HA 0.019 4.357 4.340 -0.004 0.000 0.206 24 L C 2.582 179.588 176.870 0.227 0.000 1.074 24 L CA 2.425 57.460 54.840 0.326 0.000 0.745 24 L CB -1.643 40.550 42.059 0.224 0.000 0.898 24 L HN 0.095 nan 8.230 nan 0.000 0.433 25 G N -1.492 107.389 108.800 0.134 0.000 2.418 25 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.217 25 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.217 25 G C 1.567 176.505 174.900 0.064 0.000 1.158 25 G CA 0.999 46.143 45.100 0.073 0.000 0.771 25 G HN 0.297 nan 8.290 nan 0.000 0.545 26 V N -0.312 119.615 119.914 0.022 0.000 2.626 26 V HA -0.165 3.953 4.120 -0.004 0.000 0.252 26 V C 2.250 178.353 176.094 0.015 0.000 1.067 26 V CA 1.342 63.630 62.300 -0.020 0.000 1.081 26 V CB -0.666 31.105 31.823 -0.085 0.000 0.686 26 V HN 0.420 nan 8.190 nan 0.000 0.468 27 Y N 1.392 121.621 120.300 -0.119 0.000 2.145 27 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 27 Y C 2.468 178.505 175.900 0.230 0.000 1.145 27 Y CA 1.295 59.388 58.100 -0.011 0.000 1.148 27 Y CB -0.703 37.819 38.460 0.103 0.000 0.981 27 Y HN 0.169 nan 8.280 nan 0.000 0.507 28 A N -0.619 122.389 122.820 0.313 0.000 1.873 28 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 28 A C 2.362 180.034 177.584 0.147 0.000 1.193 28 A CA 2.539 54.708 52.037 0.219 0.000 0.629 28 A CB -1.431 17.661 19.000 0.154 0.000 0.826 28 A HN 0.295 nan 8.150 nan 0.000 0.447 29 V N -1.307 118.663 119.914 0.094 0.000 2.392 29 V HA -0.270 3.848 4.120 -0.004 0.000 0.249 29 V C 2.311 178.424 176.094 0.032 0.000 1.059 29 V CA 2.185 64.511 62.300 0.045 0.000 1.051 29 V CB -0.989 30.841 31.823 0.013 0.000 0.658 29 V HN 0.669 nan 8.190 nan 0.000 0.455 30 F N -0.702 119.162 119.950 -0.143 0.000 2.367 30 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 30 F C 1.916 177.494 175.800 -0.370 0.000 1.094 30 F CA 1.120 58.951 58.000 -0.282 0.000 1.409 30 F CB -0.043 38.723 39.000 -0.391 0.000 1.064 30 F HN 0.088 nan 8.300 nan 0.000 0.528 31 F N 0.583 120.546 119.950 0.020 0.000 2.219 31 F HA 0.159 4.683 4.527 -0.005 0.000 0.294 31 F C 2.585 178.330 175.800 -0.092 0.000 1.086 31 F CA 1.003 58.965 58.000 -0.063 0.000 1.330 31 F CB -1.242 37.718 39.000 -0.066 0.000 1.047 31 F HN -0.014 nan 8.300 nan 0.000 0.495 32 A N -0.024 122.866 122.820 0.116 0.000 2.159 32 A HA -0.238 4.080 4.320 -0.004 0.000 0.222 32 A C 1.968 179.522 177.584 -0.050 0.000 1.163 32 A CA 1.772 53.826 52.037 0.028 0.000 0.664 32 A CB -0.715 18.297 19.000 0.019 0.000 0.803 32 A HN 0.426 nan 8.150 nan 0.000 0.470 33 R N -1.103 119.312 120.500 -0.143 0.000 2.509 33 R HA 0.212 4.549 4.340 -0.004 0.000 0.300 33 R C 1.018 177.155 176.300 -0.272 0.000 0.985 33 R CA 0.207 56.184 56.100 -0.204 0.000 1.092 33 R CB 0.579 30.747 30.300 -0.220 0.000 1.237 33 R HN 0.429 nan 8.270 nan 0.000 0.546 34 G N 0.000 108.647 108.800 -0.255 0.000 5.446 34 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 34 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 34 G CA 0.000 44.998 45.100 -0.170 0.000 0.502 34 G HN 0.000 nan 8.290 nan 0.000 0.925