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 3bs3_1_A DATA FIRST_RESID 9 DATA SEQUENCE LNRIKVVLAE KQRTNRWLAE QXGKSENTIS RWCSNKSQPS LDXLVKVAEL DATA SEQUENCE LNVDPRQLIN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.854 176.870 -0.027 0.000 1.165 9 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 9 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 10 N N -1.264 117.422 118.700 -0.022 0.000 2.432 10 N HA 0.572 5.312 4.740 -0.001 0.000 0.292 10 N C -0.696 174.817 175.510 0.005 0.000 1.193 10 N CA -0.959 52.076 53.050 -0.025 0.000 0.878 10 N CB 1.585 40.038 38.487 -0.057 0.000 1.252 10 N HN 0.495 nan 8.380 nan 0.000 0.520 11 R N 0.484 120.989 120.500 0.009 0.000 2.586 11 R HA 0.377 4.717 4.340 -0.001 0.000 0.336 11 R C 0.589 176.914 176.300 0.041 0.000 1.060 11 R CA -0.142 55.972 56.100 0.023 0.000 1.079 11 R CB -0.302 30.006 30.300 0.014 0.000 1.317 11 R HN 0.623 nan 8.270 nan 0.000 0.568 12 I N 1.337 121.943 120.570 0.060 0.000 2.264 12 I HA -0.333 3.837 4.170 -0.001 0.000 0.248 12 I C 2.589 178.762 176.117 0.094 0.000 1.111 12 I CA 1.465 62.822 61.300 0.095 0.000 1.382 12 I CB -0.169 37.925 38.000 0.156 0.000 1.060 12 I HN 0.180 nan 8.210 nan 0.000 0.418 13 K N 1.054 121.505 120.400 0.084 0.000 2.032 13 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 13 K C 2.093 178.724 176.600 0.051 0.000 1.048 13 K CA 1.663 57.991 56.287 0.069 0.000 0.927 13 K CB -0.012 32.524 32.500 0.059 0.000 0.712 13 K HN 0.125 nan 8.250 nan 0.000 0.441 14 V N 0.803 120.742 119.914 0.042 0.000 2.307 14 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 14 V C 2.365 178.475 176.094 0.028 0.000 1.045 14 V CA 1.463 63.780 62.300 0.029 0.000 1.024 14 V CB -0.075 31.762 31.823 0.022 0.000 0.651 14 V HN 0.169 nan 8.190 nan 0.000 0.449 15 V N -0.300 119.635 119.914 0.035 0.000 2.358 15 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 15 V C 2.340 178.455 176.094 0.036 0.000 1.047 15 V CA 1.708 64.028 62.300 0.034 0.000 1.035 15 V CB -0.569 31.278 31.823 0.040 0.000 0.658 15 V HN 0.425 nan 8.190 nan 0.000 0.452 16 L N 0.206 121.463 121.223 0.056 0.000 2.013 16 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 16 L C 2.728 179.608 176.870 0.017 0.000 1.073 16 L CA 1.908 56.780 54.840 0.055 0.000 0.753 16 L CB -0.745 41.364 42.059 0.084 0.000 0.890 16 L HN 0.392 nan 8.230 nan 0.000 0.432 17 A N -0.488 122.343 122.820 0.018 0.000 1.898 17 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 17 A C 2.140 179.718 177.584 -0.010 0.000 1.181 17 A CA 1.631 53.669 52.037 0.003 0.000 0.620 17 A CB -0.440 18.566 19.000 0.009 0.000 0.819 17 A HN 0.462 nan 8.150 nan 0.000 0.442 18 E N -0.367 119.830 120.200 -0.004 0.000 2.110 18 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 18 E C 1.178 177.763 176.600 -0.025 0.000 0.988 18 E CA 0.963 57.356 56.400 -0.011 0.000 0.804 18 E CB -0.013 29.685 29.700 -0.003 0.000 0.745 18 E HN 0.265 nan 8.360 nan 0.000 0.458 19 K N 0.497 120.878 120.400 -0.031 0.000 2.444 19 K HA 0.051 4.371 4.320 -0.001 0.000 0.193 19 K C -0.183 176.354 176.600 -0.105 0.000 1.024 19 K CA 0.157 56.407 56.287 -0.061 0.000 1.077 19 K CB 0.317 32.784 32.500 -0.055 0.000 0.833 19 K HN 0.162 nan 8.250 nan 0.000 0.517 20 Q N 1.084 120.834 119.800 -0.084 0.000 2.460 20 Q HA -0.208 4.131 4.340 -0.001 0.000 0.311 20 Q C -0.564 175.334 176.000 -0.170 0.000 1.396 20 Q CA 0.759 56.500 55.803 -0.102 0.000 0.838 20 Q CB -0.707 27.974 28.738 -0.095 0.000 1.140 20 Q HN 0.114 nan 8.270 nan 0.000 0.415 21 R N -0.101 120.311 120.500 -0.146 0.000 2.837 21 R HA 0.592 4.931 4.340 -0.001 0.000 0.271 21 R C 0.254 176.546 176.300 -0.012 0.000 0.993 21 R CA -0.259 55.726 56.100 -0.192 0.000 0.931 21 R CB 1.590 31.735 30.300 -0.259 0.000 1.206 21 R HN 0.283 nan 8.270 nan 0.000 0.474 22 T N -1.680 112.920 114.554 0.076 0.000 2.952 22 T HA 0.274 4.624 4.350 -0.001 0.000 0.286 22 T C 0.939 175.747 174.700 0.180 0.000 1.024 22 T CA -0.774 61.395 62.100 0.115 0.000 1.029 22 T CB 1.232 70.161 68.868 0.101 0.000 1.094 22 T HN 0.253 nan 8.240 nan 0.000 0.515 23 N N 0.443 119.210 118.700 0.112 0.000 2.094 23 N HA -0.118 4.622 4.740 -0.001 0.000 0.191 23 N C 1.878 177.432 175.510 0.074 0.000 1.023 23 N CA 1.214 54.314 53.050 0.084 0.000 0.857 23 N CB -0.531 37.976 38.487 0.033 0.000 1.013 23 N HN 0.666 nan 8.380 nan 0.000 0.426 24 R N -0.667 119.881 120.500 0.080 0.000 2.081 24 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 24 R C 2.153 178.504 176.300 0.086 0.000 1.131 24 R CA 1.449 57.583 56.100 0.057 0.000 0.960 24 R CB -0.439 29.896 30.300 0.059 0.000 0.856 24 R HN 0.363 nan 8.270 nan 0.000 0.436 25 W N 0.936 122.229 121.300 -0.011 0.000 2.355 25 W HA -0.239 4.421 4.660 0.000 0.000 0.309 25 W C 1.790 178.308 176.519 -0.002 0.000 1.206 25 W CA 1.365 58.707 57.345 -0.004 0.000 1.284 25 W CB -0.456 29.005 29.460 0.002 0.000 1.145 25 W HN 0.176 nan 8.180 nan 0.000 0.502 26 L N 1.558 122.858 121.223 0.128 0.000 2.046 26 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 26 L C 2.488 179.239 176.870 -0.198 0.000 1.077 26 L CA 2.749 57.542 54.840 -0.078 0.000 0.747 26 L CB -1.513 40.647 42.059 0.168 0.000 0.896 26 L HN 0.073 nan 8.230 nan 0.000 0.432 27 A N -0.726 122.014 122.820 -0.134 0.000 1.883 27 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 27 A C 2.175 179.647 177.584 -0.186 0.000 1.186 27 A CA 1.972 53.910 52.037 -0.164 0.000 0.624 27 A CB -0.697 18.219 19.000 -0.139 0.000 0.822 27 A HN 0.612 nan 8.150 nan 0.000 0.444 28 E N -0.249 119.826 120.200 -0.209 0.000 2.077 28 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 28 E C 0.843 177.272 176.600 -0.284 0.000 0.989 28 E CA 0.662 56.933 56.400 -0.216 0.000 0.800 28 E CB -0.104 29.482 29.700 -0.190 0.000 0.746 28 E HN 0.582 nan 8.360 nan 0.000 0.452 32 K N 0.603 120.937 120.400 -0.111 0.000 2.295 32 K HA 0.685 5.005 4.320 -0.001 0.000 0.239 32 K C 0.361 176.868 176.600 -0.156 0.000 0.991 32 K CA -0.665 55.538 56.287 -0.140 0.000 0.845 32 K CB 1.987 34.363 32.500 -0.207 0.000 1.197 32 K HN 0.282 nan 8.250 nan 0.000 0.441 33 S N -0.097 115.506 115.700 -0.162 0.000 2.585 33 S HA 0.054 4.523 4.470 -0.001 0.000 0.273 33 S C 0.853 175.347 174.600 -0.177 0.000 1.339 33 S CA -0.311 57.803 58.200 -0.142 0.000 1.028 33 S CB 0.866 63.995 63.200 -0.119 0.000 0.906 33 S HN 0.614 nan 8.310 nan 0.000 0.528 34 E N 1.327 121.450 120.200 -0.129 0.000 2.110 34 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 34 E C 1.762 178.277 176.600 -0.141 0.000 0.988 34 E CA 1.288 57.615 56.400 -0.121 0.000 0.804 34 E CB -0.303 29.355 29.700 -0.070 0.000 0.745 34 E HN 0.800 nan 8.360 nan 0.000 0.458 35 N N 0.449 119.071 118.700 -0.129 0.000 2.069 35 N HA -0.154 4.586 4.740 -0.001 0.000 0.191 35 N C 1.697 177.089 175.510 -0.196 0.000 1.031 35 N CA 2.018 54.994 53.050 -0.123 0.000 0.852 35 N CB -0.215 38.217 38.487 -0.091 0.000 1.018 35 N HN -0.026 nan 8.380 nan 0.000 0.423 36 T N 1.024 115.410 114.554 -0.280 0.000 2.665 36 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 36 T C 1.748 175.961 174.700 -0.812 0.000 1.035 36 T CA 1.236 63.041 62.100 -0.492 0.000 1.151 36 T CB -0.215 68.341 68.868 -0.520 0.000 0.862 36 T HN 0.177 nan 8.240 nan 0.000 0.438 37 I N 1.252 121.416 120.570 -0.676 0.000 2.226 37 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 37 I C 2.737 178.733 176.117 -0.201 0.000 1.100 37 I CA 1.119 62.104 61.300 -0.526 0.000 1.374 37 I CB -1.589 36.250 38.000 -0.269 0.000 1.057 37 I HN 0.247 nan 8.210 nan 0.000 0.413 38 S N 0.644 116.254 115.700 -0.149 0.000 2.370 38 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 38 S C 2.200 176.796 174.600 -0.007 0.000 1.033 38 S CA 1.280 59.451 58.200 -0.048 0.000 1.011 38 S CB -0.090 63.082 63.200 -0.047 0.000 0.852 38 S HN 0.384 nan 8.310 nan 0.000 0.457 39 R N -0.738 119.735 120.500 -0.046 0.000 2.092 39 R HA -0.040 4.300 4.340 -0.001 0.000 0.231 39 R C 2.108 178.526 176.300 0.197 0.000 1.119 39 R CA 1.493 57.618 56.100 0.042 0.000 0.970 39 R CB -0.285 30.026 30.300 0.017 0.000 0.864 39 R HN 0.489 nan 8.270 nan 0.000 0.440 40 W N 0.210 121.516 121.300 0.009 0.000 2.358 40 W HA -0.145 4.514 4.660 -0.001 0.000 0.303 40 W C 2.275 178.802 176.519 0.014 0.000 1.208 40 W CA -0.237 57.114 57.345 0.011 0.000 1.274 40 W CB -1.358 28.109 29.460 0.012 0.000 1.138 40 W HN 0.103 nan 8.180 nan 0.000 0.515 41 C N 0.380 119.827 119.300 0.245 0.000 2.429 41 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 41 C C 2.820 177.874 174.990 0.106 0.000 1.262 41 C CA 1.913 61.021 59.018 0.150 0.000 1.733 41 C CB -1.529 26.274 27.740 0.104 0.000 2.010 41 C HN 0.420 nan 8.230 nan 0.000 0.483 42 S N -0.058 115.698 115.700 0.094 0.000 2.603 42 S HA 0.007 4.476 4.470 -0.001 0.000 0.220 42 S C 0.638 175.281 174.600 0.071 0.000 0.967 42 S CA 0.430 58.670 58.200 0.068 0.000 0.920 42 S CB -0.622 62.608 63.200 0.051 0.000 0.773 42 S HN 0.660 nan 8.310 nan 0.000 0.529 43 N N 0.606 119.363 118.700 0.096 0.000 2.714 43 N HA -0.144 4.595 4.740 -0.001 0.000 0.250 43 N C 0.247 175.801 175.510 0.074 0.000 1.117 43 N CA 1.021 54.119 53.050 0.080 0.000 0.719 43 N CB -0.877 37.639 38.487 0.048 0.000 1.081 43 N HN 0.430 nan 8.380 nan 0.000 0.557 44 K N -0.065 120.388 120.400 0.089 0.000 2.305 44 K HA 0.215 4.535 4.320 -0.001 0.000 0.199 44 K C 0.437 177.094 176.600 0.095 0.000 1.047 44 K CA 0.680 57.012 56.287 0.075 0.000 0.976 44 K CB 0.444 32.980 32.500 0.060 0.000 0.765 44 K HN 0.161 nan 8.250 nan 0.000 0.474 45 S N -0.437 115.358 115.700 0.158 0.000 2.651 45 S HA 0.479 4.949 4.470 -0.001 0.000 0.279 45 S C -1.507 173.223 174.600 0.218 0.000 1.148 45 S CA -1.036 57.284 58.200 0.199 0.000 0.837 45 S CB 2.082 65.440 63.200 0.264 0.000 1.138 45 S HN -0.122 nan 8.310 nan 0.000 0.478 46 Q N 1.511 121.365 119.800 0.090 0.000 2.372 46 Q HA 0.505 4.845 4.340 -0.001 0.000 0.273 46 Q C -2.758 172.968 176.000 -0.458 0.000 1.078 46 Q CA -2.089 53.593 55.803 -0.201 0.000 0.806 46 Q CB 1.676 30.335 28.738 -0.131 0.000 1.332 46 Q HN 0.395 nan 8.270 nan 0.000 0.435 47 P HA 0.066 nan 4.420 nan 0.000 0.274 47 P C -0.136 176.903 177.300 -0.435 0.000 1.231 47 P CA -0.139 62.327 63.100 -1.057 0.000 0.790 47 P CB 0.723 31.505 31.700 -1.531 0.000 0.951 48 S N 1.276 116.824 115.700 -0.253 0.000 2.600 48 S HA 0.122 4.591 4.470 -0.001 0.000 0.265 48 S C 1.619 176.127 174.600 -0.153 0.000 1.325 48 S CA -0.612 57.504 58.200 -0.141 0.000 1.002 48 S CB -0.075 63.087 63.200 -0.063 0.000 0.921 48 S HN 0.373 nan 8.310 nan 0.000 0.554 49 L N 0.757 121.919 121.223 -0.102 0.000 2.083 49 L HA -0.066 4.274 4.340 -0.001 0.000 0.209 49 L C 1.425 178.252 176.870 -0.072 0.000 1.083 49 L CA 1.225 56.012 54.840 -0.088 0.000 0.752 49 L CB -0.985 41.039 42.059 -0.059 0.000 0.899 49 L HN 0.814 nan 8.230 nan 0.000 0.433 53 V N 0.859 120.751 119.914 -0.038 0.000 2.332 53 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 53 V C 2.434 178.533 176.094 0.009 0.000 1.055 53 V CA 2.497 64.790 62.300 -0.011 0.000 1.038 53 V CB -0.569 31.247 31.823 -0.011 0.000 0.651 53 V HN 0.464 nan 8.190 nan 0.000 0.450 54 K N -0.048 120.360 120.400 0.014 0.000 2.026 54 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 54 K C 2.038 178.670 176.600 0.054 0.000 1.048 54 K CA 1.690 57.996 56.287 0.032 0.000 0.929 54 K CB -0.240 32.282 32.500 0.036 0.000 0.713 54 K HN 0.302 nan 8.250 nan 0.000 0.439 55 V N 1.323 121.277 119.914 0.067 0.000 2.332 55 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 55 V C 2.448 178.601 176.094 0.099 0.000 1.055 55 V CA 2.046 64.410 62.300 0.106 0.000 1.038 55 V CB -0.816 31.079 31.823 0.120 0.000 0.651 55 V HN 0.532 nan 8.190 nan 0.000 0.450 56 A N -0.605 122.251 122.820 0.061 0.000 1.902 56 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 56 A C 2.293 179.916 177.584 0.064 0.000 1.181 56 A CA 2.006 54.075 52.037 0.054 0.000 0.623 56 A CB -0.525 18.491 19.000 0.027 0.000 0.818 56 A HN 0.621 nan 8.150 nan 0.000 0.443 57 E N -0.195 120.040 120.200 0.059 0.000 2.058 57 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 57 E C 1.926 178.584 176.600 0.096 0.000 0.997 57 E CA 1.224 57.661 56.400 0.061 0.000 0.801 57 E CB -0.208 29.520 29.700 0.046 0.000 0.746 57 E HN 0.637 nan 8.360 nan 0.000 0.450 58 L N 0.375 121.673 121.223 0.126 0.000 2.131 58 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 58 L C 2.202 179.250 176.870 0.296 0.000 1.092 58 L CA 0.723 55.697 54.840 0.224 0.000 0.759 58 L CB -0.119 42.056 42.059 0.194 0.000 0.903 58 L HN 0.235 nan 8.230 nan 0.000 0.435 59 L N -0.744 120.601 121.223 0.203 0.000 2.592 59 L HA 0.102 4.442 4.340 -0.001 0.000 0.227 59 L C 0.213 177.129 176.870 0.075 0.000 1.127 59 L CA -0.154 54.769 54.840 0.139 0.000 0.884 59 L CB -0.189 41.944 42.059 0.124 0.000 1.065 59 L HN 0.330 nan 8.230 nan 0.000 0.457 60 N N 0.530 119.276 118.700 0.076 0.000 2.740 60 N HA -0.134 4.605 4.740 -0.001 0.000 0.248 60 N C -0.466 175.064 175.510 0.033 0.000 1.062 60 N CA 1.067 54.145 53.050 0.048 0.000 0.704 60 N CB -1.578 36.929 38.487 0.034 0.000 0.968 60 N HN 0.330 nan 8.380 nan 0.000 0.547 61 V N -3.871 116.065 119.914 0.037 0.000 3.074 61 V HA 0.624 4.743 4.120 -0.001 0.000 0.314 61 V C 0.120 176.227 176.094 0.022 0.000 1.117 61 V CA -1.160 61.155 62.300 0.025 0.000 1.014 61 V CB 2.413 34.251 31.823 0.026 0.000 1.057 61 V HN -0.063 nan 8.190 nan 0.000 0.438 62 D N 3.610 124.019 120.400 0.014 0.000 2.424 62 D HA 0.245 4.884 4.640 -0.001 0.000 0.244 62 D C -1.636 174.667 176.300 0.007 0.000 1.134 62 D CA -1.438 52.567 54.000 0.009 0.000 0.881 62 D CB 1.705 42.508 40.800 0.005 0.000 1.191 62 D HN 0.468 nan 8.370 nan 0.000 0.445 63 P HA -0.118 nan 4.420 nan 0.000 0.219 63 P C 1.087 178.381 177.300 -0.011 0.000 1.146 63 P CA 0.964 64.061 63.100 -0.005 0.000 0.808 63 P CB 0.329 32.022 31.700 -0.012 0.000 0.779 64 R N -0.386 120.109 120.500 -0.009 0.000 2.193 64 R HA -0.092 4.248 4.340 -0.001 0.000 0.229 64 R C 2.410 178.706 176.300 -0.008 0.000 1.110 64 R CA 0.893 56.987 56.100 -0.011 0.000 0.988 64 R CB -0.609 29.686 30.300 -0.009 0.000 0.871 64 R HN 0.226 nan 8.270 nan 0.000 0.458 65 Q N 0.229 120.028 119.800 -0.002 0.000 2.364 65 Q HA -0.068 4.272 4.340 -0.001 0.000 0.207 65 Q C 1.521 177.522 176.000 0.002 0.000 0.970 65 Q CA 1.027 56.831 55.803 0.002 0.000 0.888 65 Q CB 0.192 28.934 28.738 0.007 0.000 0.951 65 Q HN 0.439 nan 8.270 nan 0.000 0.469 66 L N -0.002 121.219 121.223 -0.004 0.000 2.592 66 L HA 0.227 4.567 4.340 -0.001 0.000 0.227 66 L C 0.558 177.415 176.870 -0.021 0.000 1.127 66 L CA 0.005 54.841 54.840 -0.007 0.000 0.884 66 L CB 0.281 42.333 42.059 -0.012 0.000 1.065 66 L HN 0.003 nan 8.230 nan 0.000 0.457 67 I N -0.313 120.245 120.570 -0.021 0.000 2.441 67 I HA 0.269 4.439 4.170 -0.001 0.000 0.295 67 I C -0.292 175.815 176.117 -0.016 0.000 0.994 67 I CA -0.468 60.816 61.300 -0.027 0.000 1.144 67 I CB 1.871 39.852 38.000 -0.032 0.000 1.314 67 I HN 0.005 nan 8.210 nan 0.000 0.445 68 N N 0.000 118.691 118.700 -0.015 0.000 1.763 68 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 68 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 68 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667