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_A 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 0.000 176.256 176.300 -0.073 0.000 0.893 9 R CA 0.000 56.079 56.100 -0.036 0.000 0.921 9 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 10 V N 3.573 123.418 119.914 -0.115 0.000 2.357 10 V HA 0.590 4.710 4.120 -0.001 0.000 0.281 10 V C 0.168 176.028 176.094 -0.390 0.000 1.015 10 V CA -0.491 61.666 62.300 -0.239 0.000 0.827 10 V CB 1.193 32.852 31.823 -0.274 0.000 1.018 10 V HN 0.861 nan 8.190 nan 0.000 0.432 11 A N 4.683 127.331 122.820 -0.286 0.000 2.363 11 A HA 0.739 5.059 4.320 -0.001 0.000 0.270 11 A C -0.862 176.526 177.584 -0.326 0.000 1.121 11 A CA -0.021 51.885 52.037 -0.218 0.000 0.800 11 A CB 0.225 19.172 19.000 -0.088 0.000 1.052 11 A HN 0.679 nan 8.150 nan 0.000 0.493 12 Y N 1.296 121.596 120.300 -0.000 0.000 2.453 12 Y HA 0.543 5.093 4.550 -0.000 0.000 0.326 12 Y C 0.384 176.284 175.900 -0.000 0.000 1.186 12 Y CA -0.414 57.686 58.100 -0.000 0.000 1.200 12 Y CB 1.587 40.047 38.460 -0.000 0.000 1.247 12 Y HN 0.455 nan 8.280 nan 0.000 0.482 13 K N 2.400 122.904 120.400 0.174 0.000 2.427 13 K HA 0.385 4.704 4.320 -0.001 0.000 0.252 13 K C -1.017 175.632 176.600 0.083 0.000 0.931 13 K CA -0.750 55.593 56.287 0.094 0.000 0.793 13 K CB 2.367 34.899 32.500 0.053 0.000 1.211 13 K HN 0.641 nan 8.250 nan 0.000 0.426 14 L N 2.597 123.853 121.223 0.055 0.000 2.490 14 L HA 0.064 4.404 4.340 -0.001 0.000 0.274 14 L C 0.698 177.586 176.870 0.030 0.000 1.201 14 L CA 0.241 55.102 54.840 0.035 0.000 0.869 14 L CB 0.383 42.456 42.059 0.024 0.000 1.123 14 L HN 0.332 nan 8.230 nan 0.000 0.484 15 K N 2.305 122.720 120.400 0.024 0.000 2.355 15 K HA -0.071 4.249 4.320 -0.001 0.000 0.270 15 K C 0.764 177.372 176.600 0.014 0.000 1.003 15 K CA -0.129 56.169 56.287 0.019 0.000 0.957 15 K CB 0.895 33.404 32.500 0.015 0.000 0.939 15 K HN 0.474 nan 8.250 nan 0.000 0.482 16 E N 2.769 122.977 120.200 0.012 0.000 2.058 16 E HA -0.326 4.024 4.350 -0.001 0.000 0.194 16 E C 1.540 178.144 176.600 0.007 0.000 0.997 16 E CA 1.723 58.128 56.400 0.009 0.000 0.801 16 E CB -0.089 29.616 29.700 0.008 0.000 0.746 16 E HN 0.606 nan 8.360 nan 0.000 0.450 17 N N 0.221 118.925 118.700 0.007 0.000 2.018 17 N HA -0.246 4.493 4.740 -0.001 0.000 0.196 17 N C 1.773 177.285 175.510 0.004 0.000 1.043 17 N CA 2.200 55.252 53.050 0.005 0.000 0.856 17 N CB -0.527 37.962 38.487 0.005 0.000 1.042 17 N HN 0.304 nan 8.380 nan 0.000 0.423 18 A N 1.123 123.945 122.820 0.004 0.000 1.948 18 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 18 A C 2.278 179.863 177.584 0.002 0.000 1.177 18 A CA 1.498 53.536 52.037 0.002 0.000 0.636 18 A CB -0.419 18.582 19.000 0.002 0.000 0.815 18 A HN 0.419 nan 8.150 nan 0.000 0.449 19 K N -0.578 119.824 120.400 0.005 0.000 2.025 19 K HA 0.007 4.326 4.320 -0.001 0.000 0.207 19 K C 1.907 178.509 176.600 0.003 0.000 1.049 19 K CA 1.293 57.583 56.287 0.005 0.000 0.933 19 K CB -0.372 32.132 32.500 0.007 0.000 0.714 19 K HN 0.478 nan 8.250 nan 0.000 0.438 20 L N 1.084 122.309 121.223 0.003 0.000 2.042 20 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 20 L C 2.229 179.100 176.870 0.002 0.000 1.076 20 L CA 1.411 56.252 54.840 0.003 0.000 0.749 20 L CB -0.414 41.647 42.059 0.003 0.000 0.893 20 L HN 0.254 nan 8.230 nan 0.000 0.432 21 E N -0.162 120.038 120.200 0.001 0.000 2.110 21 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 21 E C 1.967 178.567 176.600 -0.000 0.000 0.988 21 E CA 1.070 57.470 56.400 0.000 0.000 0.804 21 E CB -0.144 29.555 29.700 -0.000 0.000 0.745 21 E HN 0.395 nan 8.360 nan 0.000 0.458 22 N N 1.363 120.063 118.700 -0.000 0.000 2.084 22 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 22 N C 1.770 177.280 175.510 0.000 0.000 1.030 22 N CA 1.248 54.298 53.050 -0.000 0.000 0.849 22 N CB -0.097 38.390 38.487 0.000 0.000 1.012 22 N HN 0.165 nan 8.380 nan 0.000 0.423 23 I N 0.299 120.870 120.570 0.001 0.000 2.226 23 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 23 I C 2.354 178.471 176.117 0.001 0.000 1.100 23 I CA 0.611 61.912 61.300 0.001 0.000 1.374 23 I CB -0.339 37.662 38.000 0.002 0.000 1.057 23 I HN -0.057 nan 8.210 nan 0.000 0.413 24 V N 1.252 121.166 119.914 0.000 0.000 2.287 24 V HA -0.348 3.772 4.120 -0.001 0.000 0.248 24 V C 2.786 178.880 176.094 -0.000 0.000 1.053 24 V CA 2.233 64.534 62.300 0.000 0.000 1.027 24 V CB -0.956 30.867 31.823 0.000 0.000 0.646 24 V HN 0.523 nan 8.190 nan 0.000 0.447 25 A N -0.183 122.636 122.820 -0.000 0.000 1.902 25 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 25 A C 2.392 179.975 177.584 -0.001 0.000 1.181 25 A CA 2.208 54.244 52.037 -0.001 0.000 0.623 25 A CB -0.598 18.401 19.000 -0.001 0.000 0.818 25 A HN 0.530 nan 8.150 nan 0.000 0.443 26 R N -0.351 120.148 120.500 -0.000 0.000 2.070 26 R HA -0.077 4.263 4.340 -0.001 0.000 0.233 26 R C 2.046 178.346 176.300 -0.000 0.000 1.137 26 R CA 1.696 57.795 56.100 -0.000 0.000 0.945 26 R CB -0.462 29.838 30.300 0.000 0.000 0.845 26 R HN 0.493 nan 8.270 nan 0.000 0.430 27 L N 0.671 121.894 121.223 0.000 0.000 2.042 27 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 27 L C 2.477 179.347 176.870 -0.000 0.000 1.076 27 L CA 1.720 56.560 54.840 0.000 0.000 0.749 27 L CB -0.449 41.611 42.059 0.000 0.000 0.893 27 L HN 0.357 nan 8.230 nan 0.000 0.432 28 E N -0.215 119.984 120.200 -0.000 0.000 2.085 28 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 28 E C 1.938 178.538 176.600 -0.000 0.000 0.994 28 E CA 1.396 57.796 56.400 -0.000 0.000 0.801 28 E CB -0.243 29.456 29.700 -0.001 0.000 0.743 28 E HN 0.485 nan 8.360 nan 0.000 0.453 29 N N 0.558 119.257 118.700 -0.001 0.000 2.142 29 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 29 N C 1.297 176.806 175.510 -0.000 0.000 1.023 29 N CA 1.087 54.136 53.050 -0.001 0.000 0.852 29 N CB 0.099 38.585 38.487 -0.001 0.000 0.998 29 N HN 0.039 nan 8.380 nan 0.000 0.424 30 D N 0.930 121.330 120.400 -0.000 0.000 2.106 30 D HA -0.144 4.495 4.640 -0.001 0.000 0.191 30 D C 1.571 177.871 176.300 -0.000 0.000 0.997 30 D CA 1.058 55.058 54.000 -0.000 0.000 0.834 30 D CB -0.597 40.203 40.800 0.000 0.000 0.956 30 D HN 0.301 nan 8.370 nan 0.000 0.448 31 N N 0.525 119.224 118.700 -0.000 0.000 2.120 31 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 31 N C 1.684 177.194 175.510 -0.000 0.000 1.024 31 N CA 1.275 54.325 53.050 -0.000 0.000 0.852 31 N CB -0.501 37.986 38.487 -0.000 0.000 1.003 31 N HN 0.160 nan 8.380 nan 0.000 0.424 32 A N 1.730 124.550 122.820 -0.000 0.000 1.851 32 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 32 A C 2.028 179.611 177.584 -0.000 0.000 1.195 32 A CA 1.667 53.703 52.037 -0.000 0.000 0.622 32 A CB -0.644 18.355 19.000 -0.001 0.000 0.831 32 A HN 0.252 nan 8.150 nan 0.000 0.444 33 N N 0.098 118.798 118.700 -0.000 0.000 2.166 33 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 33 N C 1.602 177.111 175.510 -0.000 0.000 1.019 33 N CA 1.166 54.216 53.050 -0.000 0.000 0.856 33 N CB -0.533 37.954 38.487 -0.000 0.000 0.993 33 N HN 0.508 nan 8.380 nan 0.000 0.426 34 L N 0.986 122.209 121.223 -0.000 0.000 2.141 34 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 34 L C 2.012 178.881 176.870 -0.000 0.000 1.094 34 L CA 1.081 55.921 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 0.194 nan 8.230 nan 0.000 0.437 35 E N -0.062 120.138 120.200 -0.000 0.000 2.107 35 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 35 E C 2.146 178.746 176.600 -0.000 0.000 0.982 35 E CA 0.904 57.303 56.400 -0.000 0.000 0.809 35 E CB 0.127 29.827 29.700 -0.000 0.000 0.756 35 E HN 0.402 nan 8.360 nan 0.000 0.459 36 K N 0.710 121.110 120.400 -0.000 0.000 2.057 36 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 36 K C 1.660 178.260 176.600 -0.000 0.000 1.050 36 K CA 1.303 57.590 56.287 -0.000 0.000 0.935 36 K CB -0.012 32.487 32.500 -0.000 0.000 0.715 36 K HN 0.058 nan 8.250 nan 0.000 0.439 37 D N 1.211 121.611 120.400 -0.000 0.000 2.104 37 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 37 D C 1.927 178.227 176.300 -0.000 0.000 0.994 37 D CA 1.126 55.126 54.000 -0.000 0.000 0.830 37 D CB -0.278 40.522 40.800 -0.000 0.000 0.959 37 D HN 0.141 nan 8.370 nan 0.000 0.452 38 I N 1.149 121.719 120.570 -0.000 0.000 2.179 38 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 38 I C 2.473 178.589 176.117 -0.000 0.000 1.088 38 I CA 1.159 62.459 61.300 -0.000 0.000 1.357 38 I CB -0.200 37.800 38.000 -0.000 0.000 1.051 38 I HN -0.071 nan 8.210 nan 0.000 0.409 39 A N 0.829 123.649 122.820 -0.000 0.000 1.908 39 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 39 A C 2.036 179.619 177.584 -0.000 0.000 1.181 39 A CA 2.076 54.113 52.037 -0.000 0.000 0.627 39 A CB -0.671 18.329 19.000 -0.000 0.000 0.818 39 A HN 0.434 nan 8.150 nan 0.000 0.445 40 N N -0.048 118.651 118.700 -0.000 0.000 2.216 40 N HA -0.030 4.710 4.740 -0.001 0.000 0.183 40 N C 1.636 177.146 175.510 -0.000 0.000 1.017 40 N CA 1.087 54.137 53.050 -0.000 0.000 0.861 40 N CB -0.445 38.041 38.487 -0.000 0.000 0.986 40 N HN 0.510 nan 8.380 nan 0.000 0.428 41 L N 1.215 122.438 121.223 -0.000 0.000 2.056 41 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 41 L C 2.106 178.976 176.870 -0.000 0.000 1.078 41 L CA 1.155 55.995 54.840 -0.000 0.000 0.749 41 L CB -0.325 41.734 42.059 -0.000 0.000 0.901 41 L HN 0.161 nan 8.230 nan 0.000 0.433 42 E N -0.254 119.946 120.200 -0.000 0.000 2.110 42 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 42 E C 2.206 178.806 176.600 -0.000 0.000 0.988 42 E CA 0.826 57.226 56.400 -0.000 0.000 0.804 42 E CB 0.094 29.794 29.700 -0.000 0.000 0.745 42 E HN 0.256 nan 8.360 nan 0.000 0.458 43 K N 0.930 121.330 120.400 -0.000 0.000 2.002 43 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 43 K C 1.740 178.340 176.600 -0.000 0.000 1.048 43 K CA 1.252 57.539 56.287 -0.000 0.000 0.930 43 K CB -0.375 32.125 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 -0.142 4.498 4.640 -0.001 0.000 0.194 44 D C 2.071 178.371 176.300 -0.000 0.000 0.994 44 D CA 0.979 54.979 54.000 -0.000 0.000 0.830 44 D CB -0.286 40.514 40.800 -0.000 0.000 0.959 44 D HN 0.196 nan 8.370 nan 0.000 0.452 45 I N 1.159 121.729 120.570 -0.000 0.000 2.179 45 I HA -0.257 3.913 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 1.027 62.327 61.300 -0.000 0.000 1.357 45 I CB -0.273 37.727 38.000 -0.000 0.000 1.051 45 I HN -0.081 nan 8.210 nan 0.000 0.409 46 A N 1.240 124.060 122.820 -0.000 0.000 1.892 46 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 46 A C 2.113 179.697 177.584 -0.000 0.000 1.188 46 A CA 2.281 54.318 52.037 -0.000 0.000 0.631 46 A CB -0.826 18.174 19.000 -0.000 0.000 0.822 46 A HN 0.466 nan 8.150 nan 0.000 0.447 47 N N 0.032 118.732 118.700 -0.000 0.000 2.058 47 N HA -0.102 4.638 4.740 -0.001 0.000 0.191 47 N C 1.774 177.284 175.510 -0.000 0.000 1.037 47 N CA 1.567 54.617 53.050 -0.000 0.000 0.848 47 N CB -0.548 37.939 38.487 -0.000 0.000 1.021 47 N HN 0.502 nan 8.380 nan 0.000 0.422 48 L N 1.611 122.834 121.223 -0.000 0.000 2.042 48 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 48 L C 2.282 179.152 176.870 -0.000 0.000 1.076 48 L CA 1.271 56.111 54.840 -0.000 0.000 0.749 48 L CB -0.395 41.664 42.059 -0.000 0.000 0.893 48 L HN 0.202 nan 8.230 nan 0.000 0.432 49 E N -0.030 120.170 120.200 -0.000 0.000 2.085 49 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 49 E C 2.251 178.851 176.600 -0.000 0.000 0.994 49 E CA 1.514 57.914 56.400 -0.000 0.000 0.801 49 E CB -0.089 29.611 29.700 -0.000 0.000 0.743 49 E HN 0.531 nan 8.360 nan 0.000 0.453 50 R N 0.890 121.390 120.500 -0.000 0.000 2.092 50 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 50 R C 1.367 177.667 176.300 -0.000 0.000 1.119 50 R CA 1.697 57.797 56.100 -0.000 0.000 0.970 50 R CB -0.239 30.061 30.300 -0.000 0.000 0.864 50 R HN -0.013 nan 8.270 nan 0.000 0.440 51 D N 1.052 121.452 120.400 -0.000 0.000 2.218 51 D HA -0.110 4.529 4.640 -0.001 0.000 0.204 51 D C 1.937 178.237 176.300 -0.000 0.000 0.976 51 D CA 1.624 55.624 54.000 -0.000 0.000 0.853 51 D CB 0.157 40.957 40.800 -0.000 0.000 0.939 51 D HN 0.343 nan 8.370 nan 0.000 0.481 52 V N -2.361 117.553 119.914 -0.000 0.000 3.235 52 V HA 0.365 4.485 4.120 -0.001 0.000 0.259 52 V C 1.069 177.163 176.094 -0.000 0.000 1.133 52 V CA 0.321 62.621 62.300 -0.000 0.000 1.128 52 V CB -0.600 31.223 31.823 -0.000 0.000 0.757 52 V HN 0.071 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