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 1vdf_1_A DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDACG 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.300 176.300 -0.000 0.000 1.140 27 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 28 D N 2.235 122.635 120.400 -0.000 0.000 2.295 28 D HA 0.476 5.116 4.640 0.000 0.000 0.248 28 D C 0.188 176.488 176.300 -0.000 0.000 1.154 28 D CA -0.464 53.536 54.000 -0.000 0.000 0.857 28 D CB 0.898 41.698 40.800 -0.000 0.000 1.117 28 D HN 0.526 nan 8.370 nan 0.000 0.468 29 L N 4.043 125.266 121.223 -0.000 0.000 2.554 29 L HA 0.203 4.543 4.340 0.000 0.000 0.226 29 L C 2.266 179.136 176.870 0.000 0.000 1.137 29 L CA 0.795 55.636 54.840 -0.000 0.000 0.863 29 L CB -1.492 40.567 42.059 0.000 0.000 0.985 29 L HN 0.720 nan 8.230 nan 0.000 0.451 30 A N 1.015 123.835 122.820 0.000 0.000 1.884 30 A HA -0.182 4.138 4.320 0.000 0.000 0.219 30 A C 0.072 177.656 177.584 0.000 0.000 1.197 30 A CA 2.046 54.083 52.037 0.000 0.000 0.637 30 A CB -1.889 17.111 19.000 0.000 0.000 0.827 30 A HN 0.341 nan 8.150 nan 0.000 0.450 31 P HA -0.164 nan 4.420 nan 0.000 0.215 31 P C 1.435 178.735 177.300 -0.000 0.000 1.153 31 P CA 1.444 64.544 63.100 -0.000 0.000 0.853 31 P CB -0.203 31.497 31.700 -0.000 0.000 0.788 32 Q N -1.073 118.727 119.800 -0.000 0.000 2.124 32 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 32 Q C 2.224 178.224 176.000 -0.000 0.000 0.977 32 Q CA 1.365 57.168 55.803 -0.000 0.000 0.850 32 Q CB -0.544 28.194 28.738 -0.000 0.000 0.901 32 Q HN 0.336 nan 8.270 nan 0.000 0.429 33 M N 0.137 119.737 119.600 -0.000 0.000 2.117 33 M HA -0.164 4.316 4.480 0.000 0.000 0.262 33 M C 2.215 178.515 176.300 0.000 0.000 1.065 33 M CA 1.020 56.320 55.300 0.000 0.000 1.114 33 M CB -0.352 32.248 32.600 0.000 0.000 1.361 33 M HN 0.194 nan 8.290 nan 0.000 0.408 34 L N 0.420 121.644 121.223 0.000 0.000 2.083 34 L HA -0.151 4.189 4.340 0.000 0.000 0.209 34 L C 2.506 179.376 176.870 -0.000 0.000 1.083 34 L CA 1.838 56.678 54.840 0.000 0.000 0.752 34 L CB -0.583 41.476 42.059 0.000 0.000 0.899 34 L HN 0.122 nan 8.230 nan 0.000 0.433 35 R N 0.029 120.529 120.500 -0.000 0.000 2.081 35 R HA -0.101 4.239 4.340 0.000 0.000 0.235 35 R C 2.144 178.444 176.300 -0.000 0.000 1.131 35 R CA 1.209 57.309 56.100 -0.000 0.000 0.960 35 R CB -0.638 29.662 30.300 -0.000 0.000 0.856 35 R HN 0.493 nan 8.270 nan 0.000 0.436 36 E N 0.716 120.916 120.200 -0.000 0.000 2.106 36 E HA -0.102 4.248 4.350 0.000 0.000 0.192 36 E C 2.226 178.826 176.600 0.000 0.000 0.984 36 E CA 0.710 57.110 56.400 -0.000 0.000 0.806 36 E CB -0.217 29.483 29.700 0.000 0.000 0.750 36 E HN 0.316 nan 8.360 nan 0.000 0.458 37 L N 0.690 121.913 121.223 0.000 0.000 2.083 37 L HA -0.211 4.129 4.340 0.000 0.000 0.209 37 L C 2.544 179.414 176.870 0.000 0.000 1.083 37 L CA 1.223 56.063 54.840 0.000 0.000 0.752 37 L CB -0.429 41.630 42.059 0.000 0.000 0.899 37 L HN 0.113 nan 8.230 nan 0.000 0.433 38 Q N -0.522 119.278 119.800 0.000 0.000 2.167 38 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 38 Q C 2.063 178.063 176.000 -0.000 0.000 0.970 38 Q CA 0.860 56.663 55.803 -0.000 0.000 0.855 38 Q CB 0.033 28.771 28.738 -0.000 0.000 0.911 38 Q HN 0.411 nan 8.270 nan 0.000 0.438 39 E N 0.100 120.300 120.200 -0.000 0.000 2.152 39 E HA -0.087 4.263 4.350 0.000 0.000 0.192 39 E C 1.963 178.563 176.600 -0.000 0.000 0.983 39 E CA 1.046 57.446 56.400 -0.000 0.000 0.818 39 E CB -0.052 29.648 29.700 -0.000 0.000 0.758 39 E HN 0.311 nan 8.360 nan 0.000 0.467 40 T N 1.923 116.477 114.554 -0.000 0.000 2.708 40 T HA -0.098 4.252 4.350 0.000 0.000 0.266 40 T C 1.645 176.345 174.700 0.000 0.000 1.037 40 T CA 1.094 63.194 62.100 0.000 0.000 1.146 40 T CB -0.125 68.743 68.868 0.000 0.000 0.865 40 T HN 0.073 nan 8.240 nan 0.000 0.435 41 N N 1.330 120.030 118.700 0.000 0.000 2.120 41 N HA 0.006 4.746 4.740 0.000 0.000 0.188 41 N C 2.123 177.633 175.510 0.000 0.000 1.024 41 N CA 1.310 54.361 53.050 0.000 0.000 0.852 41 N CB -0.569 37.919 38.487 0.000 0.000 1.003 41 N HN 0.418 nan 8.380 nan 0.000 0.424 42 A N 0.948 123.768 122.820 -0.000 0.000 1.902 42 A HA 0.004 4.324 4.320 0.000 0.000 0.217 42 A C 2.354 179.938 177.584 -0.000 0.000 1.181 42 A CA 1.980 54.017 52.037 -0.000 0.000 0.623 42 A CB -0.853 18.146 19.000 -0.000 0.000 0.818 42 A HN 0.316 nan 8.150 nan 0.000 0.443 43 A N -0.625 122.194 122.820 -0.000 0.000 1.933 43 A HA -0.009 4.311 4.320 0.000 0.000 0.218 43 A C 2.146 179.730 177.584 -0.000 0.000 1.175 43 A CA 1.464 53.501 52.037 -0.000 0.000 0.628 43 A CB -0.506 18.494 19.000 -0.000 0.000 0.814 43 A HN 0.467 nan 8.150 nan 0.000 0.444 44 L N -1.383 119.840 121.223 0.000 0.000 2.240 44 L HA -0.122 4.218 4.340 0.000 0.000 0.211 44 L C 2.661 179.531 176.870 0.000 0.000 1.106 44 L CA 0.834 55.674 54.840 0.000 0.000 0.793 44 L CB -0.164 41.895 42.059 0.001 0.000 0.927 44 L HN 0.315 nan 8.230 nan 0.000 0.446 45 Q N -0.242 119.558 119.800 0.000 0.000 2.230 45 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 45 Q C 1.694 177.694 176.000 -0.000 0.000 0.963 45 Q CA 1.226 57.029 55.803 0.000 0.000 0.866 45 Q CB -0.067 28.671 28.738 -0.000 0.000 0.931 45 Q HN 0.410 nan 8.270 nan 0.000 0.452 46 D N -1.127 119.272 120.400 -0.000 0.000 2.149 46 D HA -0.084 4.556 4.640 0.000 0.000 0.201 46 D C 1.770 178.069 176.300 -0.000 0.000 0.972 46 D CA 0.745 54.744 54.000 -0.001 0.000 0.835 46 D CB 0.170 40.969 40.800 -0.001 0.000 0.966 46 D HN 0.082 nan 8.370 nan 0.000 0.476 47 V N 1.356 121.270 119.914 0.000 0.000 2.343 47 V HA -0.234 3.886 4.120 0.000 0.000 0.247 47 V C 2.542 178.637 176.094 0.001 0.000 1.051 47 V CA 1.511 63.811 62.300 0.001 0.000 1.036 47 V CB -0.357 31.467 31.823 0.001 0.000 0.654 47 V HN 0.115 nan 8.190 nan 0.000 0.451 48 R N -0.454 120.047 120.500 0.001 0.000 2.096 48 R HA -0.203 4.137 4.340 0.000 0.000 0.235 48 R C 2.341 178.642 176.300 0.002 0.000 1.127 48 R CA 1.671 57.772 56.100 0.002 0.000 0.968 48 R CB -0.201 30.100 30.300 0.002 0.000 0.861 48 R HN 0.454 nan 8.270 nan 0.000 0.440 49 E N 0.087 120.288 120.200 0.001 0.000 2.208 49 E HA -0.107 4.243 4.350 0.000 0.000 0.193 49 E C 1.523 178.123 176.600 -0.000 0.000 0.988 49 E CA 0.613 57.013 56.400 -0.000 0.000 0.828 49 E CB 0.100 29.799 29.700 -0.001 0.000 0.763 49 E HN 0.042 nan 8.360 nan 0.000 0.478 50 L N 0.118 121.341 121.223 -0.000 0.000 2.044 50 L HA -0.037 4.303 4.340 0.000 0.000 0.205 50 L C 2.120 178.991 176.870 0.002 0.000 1.075 50 L CA 1.350 56.190 54.840 -0.001 0.000 0.747 50 L CB -0.990 41.069 42.059 -0.000 0.000 0.903 50 L HN 0.286 nan 8.230 nan 0.000 0.435 51 L N -0.967 120.258 121.223 0.003 0.000 2.046 51 L HA -0.247 4.093 4.340 0.000 0.000 0.208 51 L C 2.772 179.646 176.870 0.006 0.000 1.077 51 L CA 1.267 56.110 54.840 0.005 0.000 0.747 51 L CB -0.386 41.676 42.059 0.005 0.000 0.896 51 L HN 0.326 nan 8.230 nan 0.000 0.432 52 R N -0.475 120.028 120.500 0.005 0.000 2.091 52 R HA -0.233 4.107 4.340 0.000 0.000 0.238 52 R C 2.268 178.572 176.300 0.007 0.000 1.136 52 R CA 1.720 57.824 56.100 0.007 0.000 0.959 52 R CB -0.159 30.144 30.300 0.005 0.000 0.856 52 R HN 0.439 nan 8.270 nan 0.000 0.437 53 Q N 0.206 120.008 119.800 0.004 0.000 2.123 53 Q HA -0.215 4.125 4.340 0.000 0.000 0.199 53 Q C 2.063 178.066 176.000 0.005 0.000 0.966 53 Q CA 1.435 57.238 55.803 0.001 0.000 0.845 53 Q CB 0.108 28.843 28.738 -0.006 0.000 0.907 53 Q HN 0.366 nan 8.270 nan 0.000 0.439 54 Q N -0.372 119.432 119.800 0.007 0.000 2.084 54 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 54 Q C 2.017 178.030 176.000 0.020 0.000 0.978 54 Q CA 1.749 57.559 55.803 0.011 0.000 0.844 54 Q CB 0.098 28.841 28.738 0.009 0.000 0.898 54 Q HN 0.296 nan 8.270 nan 0.000 0.426 55 V N 0.964 120.890 119.914 0.020 0.000 2.343 55 V HA -0.262 3.859 4.120 0.000 0.000 0.247 55 V C 2.164 178.282 176.094 0.039 0.000 1.051 55 V CA 1.865 64.180 62.300 0.026 0.000 1.036 55 V CB -0.442 31.393 31.823 0.020 0.000 0.654 55 V HN 0.242 nan 8.190 nan 0.000 0.451 56 K N 0.116 120.539 120.400 0.038 0.000 2.097 56 K HA -0.108 4.212 4.320 0.000 0.000 0.206 56 K C 2.100 178.751 176.600 0.086 0.000 1.049 56 K CA 1.113 57.434 56.287 0.057 0.000 0.933 56 K CB -0.466 32.056 32.500 0.037 0.000 0.717 56 K HN 0.461 nan 8.250 nan 0.000 0.442 57 E N 0.113 120.347 120.200 0.057 0.000 2.072 57 E HA -0.093 4.257 4.350 0.000 0.000 0.191 57 E C 2.152 178.825 176.600 0.121 0.000 0.985 57 E CA 0.885 57.327 56.400 0.071 0.000 0.801 57 E CB -0.189 29.525 29.700 0.023 0.000 0.750 57 E HN 0.294 nan 8.360 nan 0.000 0.452 58 I N 1.128 121.747 120.570 0.082 0.000 2.439 58 I HA -0.183 3.987 4.170 0.000 0.000 0.251 58 I C 2.252 178.413 176.117 0.073 0.000 1.139 58 I CA 1.047 62.389 61.300 0.070 0.000 1.438 58 I CB -0.162 37.863 38.000 0.042 0.000 1.085 58 I HN 0.017 nan 8.210 nan 0.000 0.427 59 T N 0.485 115.087 114.554 0.080 0.000 2.777 59 T HA -0.173 4.177 4.350 0.000 0.000 0.266 59 T C 1.713 176.453 174.700 0.066 0.000 1.040 59 T CA 1.266 63.401 62.100 0.059 0.000 1.141 59 T CB -0.414 68.490 68.868 0.059 0.000 0.868 59 T HN 0.232 nan 8.240 nan 0.000 0.444 60 F N 1.750 121.700 119.950 -0.000 0.000 2.095 60 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 60 F C 2.021 177.821 175.800 -0.000 0.000 1.104 60 F CA 0.861 58.861 58.000 -0.000 0.000 1.232 60 F CB -0.486 38.514 39.000 -0.000 0.000 0.987 60 F HN 0.030 nan 8.300 nan 0.000 0.475 61 L N 0.994 122.344 121.223 0.211 0.000 2.079 61 L HA -0.213 4.128 4.340 0.000 0.000 0.210 61 L C 2.423 179.296 176.870 0.004 0.000 1.081 61 L CA 2.095 57.007 54.840 0.120 0.000 0.752 61 L CB -1.001 41.125 42.059 0.112 0.000 0.896 61 L HN 0.233 nan 8.230 nan 0.000 0.433 62 K N -0.729 119.665 120.400 -0.010 0.000 2.001 62 K HA -0.193 4.127 4.320 0.000 0.000 0.208 62 K C 1.930 178.482 176.600 -0.080 0.000 1.048 62 K CA 1.628 57.895 56.287 -0.033 0.000 0.932 62 K CB -0.272 32.216 32.500 -0.020 0.000 0.715 62 K HN 0.436 nan 8.250 nan 0.000 0.437 63 N N 0.363 118.982 118.700 -0.135 0.000 2.149 63 N HA -0.127 4.613 4.740 0.000 0.000 0.188 63 N C 1.673 177.056 175.510 -0.211 0.000 1.019 63 N CA 1.816 54.756 53.050 -0.185 0.000 0.857 63 N CB -0.381 37.961 38.487 -0.243 0.000 0.997 63 N HN 0.324 nan 8.380 nan 0.000 0.426 64 T N 1.082 115.480 114.554 -0.261 0.000 2.708 64 T HA -0.059 4.291 4.350 0.000 0.000 0.266 64 T C 2.188 176.835 174.700 -0.088 0.000 1.037 64 T CA 0.877 62.862 62.100 -0.191 0.000 1.146 64 T CB -0.276 68.513 68.868 -0.131 0.000 0.865 64 T HN 0.004 nan 8.240 nan 0.000 0.435 65 V N 1.483 121.360 119.914 -0.061 0.000 2.515 65 V HA -0.116 4.004 4.120 0.000 0.000 0.250 65 V C 2.398 178.469 176.094 -0.038 0.000 1.058 65 V CA 1.379 63.658 62.300 -0.034 0.000 1.064 65 V CB -0.693 31.118 31.823 -0.019 0.000 0.675 65 V HN 0.503 nan 8.190 nan 0.000 0.461 66 M N -0.451 119.118 119.600 -0.052 0.000 2.296 66 M HA -0.093 4.387 4.480 0.000 0.000 0.265 66 M C 1.456 177.730 176.300 -0.044 0.000 1.064 66 M CA 1.353 56.626 55.300 -0.046 0.000 1.109 66 M CB -0.172 32.395 32.600 -0.054 0.000 1.396 66 M HN 0.305 nan 8.290 nan 0.000 0.430 67 E N -0.471 119.696 120.200 -0.055 0.000 2.451 67 E HA 0.082 4.432 4.350 0.000 0.000 0.194 67 E C -0.316 176.265 176.600 -0.033 0.000 1.027 67 E CA 0.013 56.385 56.400 -0.046 0.000 0.914 67 E CB -0.033 29.631 29.700 -0.061 0.000 1.054 67 E HN 0.308 nan 8.360 nan 0.000 0.461 68 C N 2.837 122.121 119.300 -0.027 0.000 2.383 68 C HA 0.087 4.548 4.460 0.000 0.000 0.350 68 C C 1.376 176.358 174.990 -0.012 0.000 1.173 68 C CA -0.695 58.313 59.018 -0.016 0.000 1.645 68 C CB -0.919 26.814 27.740 -0.012 0.000 2.221 68 C HN 0.271 nan 8.230 nan 0.000 0.528 69 D N 3.575 123.969 120.400 -0.010 0.000 2.203 69 D HA -0.168 4.473 4.640 0.000 0.000 0.199 69 D C 2.045 178.342 176.300 -0.006 0.000 0.997 69 D CA 1.864 55.860 54.000 -0.008 0.000 0.863 69 D CB -0.175 40.621 40.800 -0.006 0.000 0.928 69 D HN 0.777 nan 8.370 nan 0.000 0.458 70 A N -0.472 122.345 122.820 -0.005 0.000 2.209 70 A HA 0.027 4.347 4.320 0.000 0.000 0.212 70 A C 1.546 179.128 177.584 -0.004 0.000 1.158 70 A CA 0.232 52.267 52.037 -0.003 0.000 0.742 70 A CB -0.200 18.799 19.000 -0.001 0.000 0.790 70 A HN 0.269 nan 8.150 nan 0.000 0.472 71 C N -2.450 116.847 119.300 -0.006 0.000 2.108 71 C HA 0.844 5.304 4.460 0.000 0.000 0.348 71 C C 1.142 176.127 174.990 -0.008 0.000 2.883 71 C CA 0.428 59.442 59.018 -0.007 0.000 1.843 71 C CB 0.809 28.543 27.740 -0.009 0.000 2.291 71 C HN 0.832 nan 8.230 nan 0.000 0.353 72 G N 0.000 108.794 108.800 -0.009 0.000 5.446 72 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925