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 3he4_1_E DATA FIRST_RESID 9 DATA SEQUENCE RVAYKLKENA KLENIVARLE NDNANLEKDI ANLEKDIANL ERDVA 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.260 176.300 -0.067 0.000 0.893 9 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 9 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 10 V N 0.643 120.495 119.914 -0.103 0.000 2.524 10 V HA 0.697 4.816 4.120 -0.001 0.000 0.297 10 V C -0.639 175.234 176.094 -0.368 0.000 1.035 10 V CA -0.245 61.904 62.300 -0.251 0.000 0.867 10 V CB 1.474 33.098 31.823 -0.332 0.000 1.004 10 V HN 0.900 nan 8.190 nan 0.000 0.426 11 A N 4.966 127.594 122.820 -0.320 0.000 2.290 11 A HA 0.825 5.145 4.320 -0.001 0.000 0.310 11 A C -1.156 176.225 177.584 -0.338 0.000 1.202 11 A CA -0.223 51.678 52.037 -0.226 0.000 0.837 11 A CB 0.366 19.310 19.000 -0.094 0.000 1.139 11 A HN 0.718 nan 8.150 nan 0.000 0.509 12 Y N 1.147 121.447 120.300 -0.000 0.000 2.361 12 Y HA 0.513 5.063 4.550 -0.000 0.000 0.332 12 Y C 0.460 176.360 175.900 -0.000 0.000 1.101 12 Y CA -0.170 57.930 58.100 -0.000 0.000 1.137 12 Y CB 1.818 40.278 38.460 -0.000 0.000 1.207 12 Y HN 0.580 nan 8.280 nan 0.000 0.463 13 K N 2.419 122.906 120.400 0.145 0.000 2.345 13 K HA 0.394 4.714 4.320 -0.001 0.000 0.255 13 K C -1.396 175.248 176.600 0.074 0.000 0.934 13 K CA -1.021 55.315 56.287 0.082 0.000 0.801 13 K CB 1.749 34.274 32.500 0.042 0.000 1.137 13 K HN 0.402 nan 8.250 nan 0.000 0.424 14 L N 3.465 124.720 121.223 0.053 0.000 2.640 14 L HA -0.058 4.282 4.340 -0.001 0.000 0.280 14 L C 0.177 177.065 176.870 0.030 0.000 1.229 14 L CA 0.923 55.784 54.840 0.036 0.000 0.919 14 L CB -0.121 41.953 42.059 0.025 0.000 1.168 14 L HN 0.430 nan 8.230 nan 0.000 0.496 15 K N 2.972 123.388 120.400 0.026 0.000 2.414 15 K HA -0.089 4.231 4.320 -0.001 0.000 0.272 15 K C 1.011 177.620 176.600 0.015 0.000 0.993 15 K CA 0.016 56.316 56.287 0.020 0.000 0.964 15 K CB 0.579 33.090 32.500 0.018 0.000 0.925 15 K HN 0.546 nan 8.250 nan 0.000 0.487 16 E N 2.741 122.948 120.200 0.013 0.000 2.085 16 E HA -0.325 4.025 4.350 -0.001 0.000 0.194 16 E C 1.546 178.151 176.600 0.008 0.000 0.994 16 E CA 1.720 58.126 56.400 0.010 0.000 0.801 16 E CB -0.091 29.614 29.700 0.008 0.000 0.743 16 E HN 0.601 nan 8.360 nan 0.000 0.453 17 N N 0.246 118.950 118.700 0.008 0.000 2.018 17 N HA -0.241 4.499 4.740 -0.001 0.000 0.196 17 N C 1.773 177.287 175.510 0.005 0.000 1.043 17 N CA 2.188 55.241 53.050 0.006 0.000 0.856 17 N CB -0.543 37.948 38.487 0.006 0.000 1.042 17 N HN 0.302 nan 8.380 nan 0.000 0.423 18 A N 1.121 123.945 122.820 0.006 0.000 1.948 18 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 18 A C 2.279 179.866 177.584 0.005 0.000 1.177 18 A CA 1.518 53.558 52.037 0.005 0.000 0.636 18 A CB -0.425 18.578 19.000 0.006 0.000 0.815 18 A HN 0.422 nan 8.150 nan 0.000 0.449 19 K N -0.594 119.810 120.400 0.007 0.000 2.025 19 K HA 0.013 4.333 4.320 -0.001 0.000 0.207 19 K C 1.908 178.510 176.600 0.005 0.000 1.049 19 K CA 1.273 57.564 56.287 0.006 0.000 0.933 19 K CB -0.363 32.142 32.500 0.008 0.000 0.714 19 K HN 0.477 nan 8.250 nan 0.000 0.438 20 L N 1.080 122.305 121.223 0.004 0.000 2.042 20 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 20 L C 2.222 179.094 176.870 0.003 0.000 1.076 20 L CA 1.409 56.251 54.840 0.003 0.000 0.749 20 L CB -0.412 41.649 42.059 0.003 0.000 0.893 20 L HN 0.252 nan 8.230 nan 0.000 0.432 21 E N -0.153 120.049 120.200 0.002 0.000 2.110 21 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 21 E C 1.968 178.569 176.600 0.001 0.000 0.988 21 E CA 1.084 57.485 56.400 0.001 0.000 0.804 21 E CB -0.149 29.551 29.700 0.001 0.000 0.745 21 E HN 0.399 nan 8.360 nan 0.000 0.458 22 N N 1.355 120.056 118.700 0.001 0.000 2.084 22 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 22 N C 1.789 177.300 175.510 0.001 0.000 1.030 22 N CA 1.239 54.289 53.050 0.001 0.000 0.849 22 N CB -0.089 38.400 38.487 0.002 0.000 1.012 22 N HN 0.163 nan 8.380 nan 0.000 0.423 23 I N 0.378 120.949 120.570 0.002 0.000 2.226 23 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 23 I C 2.365 178.483 176.117 0.001 0.000 1.100 23 I CA 0.633 61.934 61.300 0.002 0.000 1.374 23 I CB -0.349 37.653 38.000 0.002 0.000 1.057 23 I HN -0.056 nan 8.210 nan 0.000 0.413 24 V N 1.253 121.168 119.914 0.001 0.000 2.287 24 V HA -0.344 3.776 4.120 -0.001 0.000 0.248 24 V C 2.789 178.883 176.094 0.001 0.000 1.053 24 V CA 2.221 64.522 62.300 0.001 0.000 1.027 24 V CB -0.958 30.866 31.823 0.001 0.000 0.646 24 V HN 0.522 nan 8.190 nan 0.000 0.447 25 A N -0.163 122.658 122.820 0.000 0.000 1.902 25 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 25 A C 2.392 179.976 177.584 -0.000 0.000 1.181 25 A CA 2.204 54.241 52.037 -0.000 0.000 0.623 25 A CB -0.597 18.403 19.000 -0.000 0.000 0.818 25 A HN 0.529 nan 8.150 nan 0.000 0.443 26 R N -0.347 120.153 120.500 0.000 0.000 2.070 26 R HA -0.081 4.259 4.340 -0.001 0.000 0.233 26 R C 2.047 178.347 176.300 0.000 0.000 1.137 26 R CA 1.708 57.809 56.100 0.000 0.000 0.945 26 R CB -0.464 29.837 30.300 0.001 0.000 0.845 26 R HN 0.493 nan 8.270 nan 0.000 0.430 27 L N 0.676 121.899 121.223 0.001 0.000 2.012 27 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 27 L C 2.495 179.365 176.870 0.000 0.000 1.073 27 L CA 1.742 56.582 54.840 0.001 0.000 0.748 27 L CB -0.469 41.591 42.059 0.001 0.000 0.891 27 L HN 0.356 nan 8.230 nan 0.000 0.431 28 E N -0.183 120.017 120.200 0.000 0.000 2.058 28 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 28 E C 1.946 178.546 176.600 -0.000 0.000 0.997 28 E CA 1.470 57.870 56.400 0.000 0.000 0.801 28 E CB -0.264 29.436 29.700 -0.000 0.000 0.746 28 E HN 0.484 nan 8.360 nan 0.000 0.450 29 N N 0.540 119.240 118.700 -0.000 0.000 2.120 29 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 29 N C 1.299 176.809 175.510 -0.000 0.000 1.024 29 N CA 1.105 54.154 53.050 -0.000 0.000 0.852 29 N CB 0.091 38.578 38.487 -0.000 0.000 1.003 29 N HN 0.045 nan 8.380 nan 0.000 0.424 30 D N 0.904 121.304 120.400 0.000 0.000 2.116 30 D HA -0.140 4.500 4.640 -0.001 0.000 0.193 30 D C 1.567 177.867 176.300 0.000 0.000 0.998 30 D CA 1.042 55.042 54.000 0.000 0.000 0.836 30 D CB -0.582 40.218 40.800 0.000 0.000 0.951 30 D HN 0.300 nan 8.370 nan 0.000 0.449 31 N N 0.513 119.213 118.700 0.000 0.000 2.120 31 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 31 N C 1.678 177.188 175.510 0.000 0.000 1.024 31 N CA 1.255 54.305 53.050 0.000 0.000 0.852 31 N CB -0.485 38.002 38.487 0.000 0.000 1.003 31 N HN 0.156 nan 8.380 nan 0.000 0.424 32 A N 1.738 124.558 122.820 -0.000 0.000 1.851 32 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 32 A C 2.022 179.606 177.584 -0.000 0.000 1.195 32 A CA 1.653 53.690 52.037 -0.000 0.000 0.622 32 A CB -0.653 18.347 19.000 -0.000 0.000 0.831 32 A HN 0.250 nan 8.150 nan 0.000 0.444 33 N N 0.131 118.831 118.700 -0.000 0.000 2.166 33 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 33 N C 1.592 177.102 175.510 -0.000 0.000 1.019 33 N CA 1.205 54.255 53.050 -0.000 0.000 0.856 33 N CB -0.541 37.946 38.487 -0.000 0.000 0.993 33 N HN 0.511 nan 8.380 nan 0.000 0.426 34 L N 0.959 122.182 121.223 0.000 0.000 2.141 34 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 34 L C 2.015 178.885 176.870 0.000 0.000 1.094 34 L CA 1.055 55.895 54.840 0.000 0.000 0.763 34 L CB -0.228 41.831 42.059 0.000 0.000 0.908 34 L HN 0.193 nan 8.230 nan 0.000 0.437 35 E N -0.023 120.177 120.200 0.000 0.000 2.106 35 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 35 E C 2.145 178.745 176.600 -0.000 0.000 0.984 35 E CA 0.924 57.324 56.400 -0.000 0.000 0.806 35 E CB 0.118 29.818 29.700 -0.000 0.000 0.750 35 E HN 0.399 nan 8.360 nan 0.000 0.458 36 K N 0.722 121.122 120.400 -0.000 0.000 2.057 36 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 36 K C 1.672 178.272 176.600 -0.000 0.000 1.050 36 K CA 1.330 57.617 56.287 -0.000 0.000 0.935 36 K CB -0.021 32.479 32.500 -0.000 0.000 0.715 36 K HN 0.061 nan 8.250 nan 0.000 0.439 37 D N 1.184 121.584 120.400 -0.000 0.000 2.092 37 D HA -0.153 4.487 4.640 -0.001 0.000 0.193 37 D C 1.932 178.232 176.300 -0.000 0.000 0.994 37 D CA 1.126 55.126 54.000 -0.000 0.000 0.828 37 D CB -0.281 40.519 40.800 0.000 0.000 0.963 37 D HN 0.139 nan 8.370 nan 0.000 0.450 38 I N 1.157 121.728 120.570 0.000 0.000 2.179 38 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 38 I C 2.472 178.589 176.117 -0.000 0.000 1.088 38 I CA 1.166 62.466 61.300 0.000 0.000 1.357 38 I CB -0.197 37.803 38.000 0.000 0.000 1.051 38 I HN -0.071 nan 8.210 nan 0.000 0.409 39 A N 0.841 123.661 122.820 -0.000 0.000 1.908 39 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 39 A C 2.036 179.620 177.584 -0.000 0.000 1.181 39 A CA 2.092 54.129 52.037 -0.000 0.000 0.627 39 A CB -0.680 18.320 19.000 -0.000 0.000 0.818 39 A HN 0.436 nan 8.150 nan 0.000 0.445 40 N N -0.036 118.664 118.700 -0.000 0.000 2.216 40 N HA -0.033 4.706 4.740 -0.001 0.000 0.183 40 N C 1.638 177.148 175.510 -0.000 0.000 1.017 40 N CA 1.088 54.138 53.050 -0.000 0.000 0.861 40 N CB -0.450 38.037 38.487 -0.000 0.000 0.986 40 N HN 0.512 nan 8.380 nan 0.000 0.428 41 L N 1.230 122.453 121.223 -0.000 0.000 2.027 41 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 41 L C 2.112 178.982 176.870 -0.000 0.000 1.074 41 L CA 1.171 56.011 54.840 -0.000 0.000 0.745 41 L CB -0.342 41.717 42.059 0.000 0.000 0.898 41 L HN 0.159 nan 8.230 nan 0.000 0.433 42 E N -0.236 119.964 120.200 -0.000 0.000 2.118 42 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 42 E C 2.209 178.809 176.600 -0.000 0.000 0.992 42 E CA 0.855 57.255 56.400 -0.000 0.000 0.804 42 E CB 0.081 29.781 29.700 -0.000 0.000 0.741 42 E HN 0.258 nan 8.360 nan 0.000 0.458 43 K N 0.918 121.318 120.400 -0.000 0.000 2.002 43 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 43 K C 1.737 178.337 176.600 -0.000 0.000 1.048 43 K CA 1.240 57.527 56.287 -0.000 0.000 0.930 43 K CB -0.367 32.133 32.500 -0.000 0.000 0.714 43 K HN 0.115 nan 8.250 nan 0.000 0.438 44 D N 0.803 121.203 120.400 -0.000 0.000 2.104 44 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 44 D C 2.068 178.368 176.300 -0.000 0.000 0.994 44 D CA 0.970 54.970 54.000 -0.000 0.000 0.830 44 D CB -0.277 40.523 40.800 -0.000 0.000 0.959 44 D HN 0.196 nan 8.370 nan 0.000 0.452 45 I N 1.148 121.718 120.570 -0.000 0.000 2.179 45 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 45 I C 2.534 178.651 176.117 -0.000 0.000 1.088 45 I CA 1.018 62.318 61.300 0.000 0.000 1.357 45 I CB -0.281 37.719 38.000 0.000 0.000 1.051 45 I HN -0.081 nan 8.210 nan 0.000 0.409 46 A N 1.254 124.074 122.820 -0.000 0.000 1.903 46 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 46 A C 2.108 179.692 177.584 -0.000 0.000 1.191 46 A CA 2.297 54.334 52.037 -0.000 0.000 0.638 46 A CB -0.825 18.175 19.000 -0.000 0.000 0.823 46 A HN 0.469 nan 8.150 nan 0.000 0.451 47 N N -0.007 118.693 118.700 -0.000 0.000 2.106 47 N HA -0.093 4.646 4.740 -0.001 0.000 0.188 47 N C 1.783 177.293 175.510 -0.000 0.000 1.029 47 N CA 1.533 54.583 53.050 -0.000 0.000 0.848 47 N CB -0.535 37.952 38.487 -0.000 0.000 1.007 47 N HN 0.504 nan 8.380 nan 0.000 0.423 48 L N 1.664 122.887 121.223 -0.000 0.000 2.012 48 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 48 L C 2.291 179.161 176.870 -0.000 0.000 1.073 48 L CA 1.316 56.156 54.840 -0.000 0.000 0.748 48 L CB -0.444 41.615 42.059 0.000 0.000 0.891 48 L HN 0.195 nan 8.230 nan 0.000 0.431 49 E N -0.060 120.140 120.200 -0.000 0.000 2.097 49 E HA -0.286 4.064 4.350 -0.001 0.000 0.196 49 E C 2.239 178.839 176.600 -0.000 0.000 1.000 49 E CA 1.658 58.058 56.400 0.000 0.000 0.804 49 E CB -0.128 29.572 29.700 0.000 0.000 0.740 49 E HN 0.529 nan 8.360 nan 0.000 0.454 50 R N 0.915 121.415 120.500 -0.000 0.000 2.075 50 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 50 R C 1.442 177.742 176.300 -0.000 0.000 1.126 50 R CA 1.726 57.826 56.100 -0.000 0.000 0.963 50 R CB -0.270 30.030 30.300 -0.000 0.000 0.858 50 R HN -0.014 nan 8.270 nan 0.000 0.435 51 D N 1.105 121.505 120.400 -0.000 0.000 2.182 51 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 51 D C 1.980 178.280 176.300 -0.000 0.000 0.986 51 D CA 1.759 55.759 54.000 -0.000 0.000 0.847 51 D CB 0.068 40.868 40.800 -0.000 0.000 0.942 51 D HN 0.352 nan 8.370 nan 0.000 0.467 52 V N -2.209 117.705 119.914 -0.000 0.000 3.235 52 V HA 0.335 4.454 4.120 -0.001 0.000 0.259 52 V C 1.084 177.178 176.094 0.000 0.000 1.133 52 V CA 0.411 62.711 62.300 0.000 0.000 1.128 52 V CB -0.637 31.186 31.823 0.000 0.000 0.757 52 V HN 0.081 nan 8.190 nan 0.000 0.469 53 A N 0.000 122.820 122.820 -0.000 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 53 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486