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_D 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 1.719 122.119 120.400 0.000 0.000 2.235 28 D HA -0.256 4.384 4.640 -0.000 0.000 0.173 28 D C 0.017 176.317 176.300 0.000 0.000 1.522 28 D CA 2.241 56.242 54.000 0.000 0.000 1.559 28 D CB -0.783 40.017 40.800 0.000 0.000 1.362 28 D HN 0.563 nan 8.370 nan 0.000 0.511 29 L N -1.701 119.522 121.223 0.000 0.000 2.693 29 L HA 0.859 5.199 4.340 -0.000 0.000 0.235 29 L C 2.358 179.228 176.870 0.000 0.000 1.127 29 L CA 0.585 55.425 54.840 0.000 0.000 0.914 29 L CB -0.776 41.283 42.059 0.000 0.000 1.193 29 L HN 0.245 nan 8.230 nan 0.000 0.502 30 A N 1.197 124.017 122.820 0.000 0.000 1.940 30 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 30 A C 0.109 177.694 177.584 0.000 0.000 1.176 30 A CA 1.782 53.819 52.037 0.000 0.000 0.631 30 A CB -1.715 17.285 19.000 0.000 0.000 0.814 30 A HN 0.459 nan 8.150 nan 0.000 0.446 31 P HA -0.075 nan 4.420 nan 0.000 0.221 31 P C 1.182 178.482 177.300 0.000 0.000 1.150 31 P CA 1.107 64.207 63.100 0.000 0.000 0.800 31 P CB 0.004 31.704 31.700 0.000 0.000 0.787 32 Q N -1.488 118.313 119.800 0.000 0.000 2.172 32 Q HA 0.047 4.387 4.340 -0.000 0.000 0.200 32 Q C 2.198 178.198 176.000 0.000 0.000 0.964 32 Q CA 1.333 57.136 55.803 0.000 0.000 0.855 32 Q CB -0.652 28.086 28.738 0.000 0.000 0.918 32 Q HN 0.234 nan 8.270 nan 0.000 0.444 33 M N -0.527 119.073 119.600 0.000 0.000 2.156 33 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 33 M C 1.938 178.238 176.300 0.000 0.000 1.067 33 M CA 1.050 56.351 55.300 0.000 0.000 1.131 33 M CB -0.172 32.428 32.600 0.000 0.000 1.368 33 M HN 0.256 nan 8.290 nan 0.000 0.416 34 L N 0.319 121.542 121.223 0.000 0.000 2.083 34 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 34 L C 2.549 179.419 176.870 0.000 0.000 1.083 34 L CA 1.693 56.533 54.840 0.000 0.000 0.752 34 L CB -0.510 41.549 42.059 0.000 0.000 0.899 34 L HN 0.344 nan 8.230 nan 0.000 0.433 35 R N -0.310 120.190 120.500 0.000 0.000 2.092 35 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 35 R C 1.968 178.269 176.300 0.000 0.000 1.119 35 R CA 1.345 57.446 56.100 0.000 0.000 0.970 35 R CB -0.033 30.267 30.300 0.000 0.000 0.864 35 R HN 0.381 nan 8.270 nan 0.000 0.440 36 E N 0.831 121.032 120.200 0.000 0.000 2.150 36 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 36 E C 2.126 178.727 176.600 0.000 0.000 0.985 36 E CA 0.880 57.280 56.400 0.000 0.000 0.814 36 E CB -0.099 29.602 29.700 0.000 0.000 0.752 36 E HN 0.436 nan 8.360 nan 0.000 0.466 37 L N 0.843 122.067 121.223 0.000 0.000 2.046 37 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 37 L C 2.601 179.471 176.870 0.000 0.000 1.077 37 L CA 1.262 56.102 54.840 0.000 0.000 0.747 37 L CB -0.532 41.528 42.059 0.000 0.000 0.896 37 L HN 0.106 nan 8.230 nan 0.000 0.432 38 Q N -0.162 119.638 119.800 0.000 0.000 2.135 38 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 38 Q C 2.066 178.066 176.000 0.000 0.000 0.981 38 Q CA 1.531 57.334 55.803 0.000 0.000 0.856 38 Q CB -0.143 28.595 28.738 0.000 0.000 0.902 38 Q HN 0.427 nan 8.270 nan 0.000 0.425 39 E N 0.202 120.403 120.200 0.000 0.000 2.047 39 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 39 E C 2.024 178.625 176.600 0.000 0.000 0.987 39 E CA 1.549 57.949 56.400 0.000 0.000 0.799 39 E CB -0.036 29.664 29.700 0.000 0.000 0.752 39 E HN 0.217 nan 8.360 nan 0.000 0.449 40 T N 0.600 115.154 114.554 0.000 0.000 2.720 40 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 40 T C 1.664 176.365 174.700 0.001 0.000 1.037 40 T CA 1.414 63.515 62.100 0.000 0.000 1.144 40 T CB -0.423 68.445 68.868 0.001 0.000 0.864 40 T HN 0.126 nan 8.240 nan 0.000 0.444 41 N N 1.374 120.075 118.700 0.001 0.000 2.069 41 N HA -0.069 4.671 4.740 -0.000 0.000 0.191 41 N C 1.936 177.446 175.510 0.001 0.000 1.031 41 N CA 1.731 54.782 53.050 0.001 0.000 0.852 41 N CB -0.563 37.925 38.487 0.001 0.000 1.018 41 N HN 0.391 nan 8.380 nan 0.000 0.423 42 A N 0.222 123.043 122.820 0.001 0.000 1.902 42 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 42 A C 2.349 179.934 177.584 0.001 0.000 1.181 42 A CA 1.982 54.019 52.037 0.001 0.000 0.623 42 A CB -1.098 17.902 19.000 0.001 0.000 0.818 42 A HN 0.421 nan 8.150 nan 0.000 0.443 43 A N -0.343 122.477 122.820 0.001 0.000 1.933 43 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 43 A C 2.143 179.727 177.584 0.001 0.000 1.175 43 A CA 1.410 53.447 52.037 0.001 0.000 0.628 43 A CB -0.546 18.455 19.000 0.000 0.000 0.814 43 A HN 0.470 nan 8.150 nan 0.000 0.444 44 L N -1.304 119.920 121.223 0.001 0.000 2.141 44 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 44 L C 2.828 179.699 176.870 0.002 0.000 1.094 44 L CA 1.356 56.196 54.840 0.001 0.000 0.763 44 L CB -0.403 41.657 42.059 0.001 0.000 0.908 44 L HN 0.382 nan 8.230 nan 0.000 0.437 45 Q N 0.031 119.832 119.800 0.001 0.000 2.084 45 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 45 Q C 1.724 177.726 176.000 0.002 0.000 0.978 45 Q CA 1.908 57.712 55.803 0.002 0.000 0.844 45 Q CB -0.118 28.621 28.738 0.002 0.000 0.898 45 Q HN 0.414 nan 8.270 nan 0.000 0.426 46 D N -1.521 118.880 120.400 0.001 0.000 2.084 46 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 46 D C 1.705 178.005 176.300 0.001 0.000 0.985 46 D CA 1.140 55.141 54.000 0.001 0.000 0.826 46 D CB 0.158 40.958 40.800 0.001 0.000 0.978 46 D HN 0.020 nan 8.370 nan 0.000 0.456 47 V N 0.815 120.730 119.914 0.001 0.000 2.324 47 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 47 V C 2.431 178.527 176.094 0.002 0.000 1.060 47 V CA 1.815 64.116 62.300 0.001 0.000 1.042 47 V CB -0.536 31.288 31.823 0.001 0.000 0.650 47 V HN 0.247 nan 8.190 nan 0.000 0.450 48 R N 0.068 120.570 120.500 0.003 0.000 2.081 48 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 48 R C 2.184 178.487 176.300 0.004 0.000 1.131 48 R CA 2.076 58.178 56.100 0.003 0.000 0.960 48 R CB -0.191 30.111 30.300 0.003 0.000 0.856 48 R HN 0.613 nan 8.270 nan 0.000 0.436 49 E N 0.367 120.569 120.200 0.004 0.000 2.152 49 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 49 E C 2.076 178.679 176.600 0.004 0.000 0.983 49 E CA 0.846 57.249 56.400 0.004 0.000 0.818 49 E CB 0.046 29.748 29.700 0.003 0.000 0.758 49 E HN 0.330 nan 8.360 nan 0.000 0.467 50 L N 0.447 121.672 121.223 0.003 0.000 2.027 50 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 50 L C 2.383 179.255 176.870 0.004 0.000 1.074 50 L CA 0.955 55.796 54.840 0.002 0.000 0.745 50 L CB -0.314 41.745 42.059 0.001 0.000 0.898 50 L HN 0.201 nan 8.230 nan 0.000 0.433 51 L N -0.681 120.545 121.223 0.005 0.000 2.046 51 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 51 L C 2.878 179.753 176.870 0.009 0.000 1.077 51 L CA 1.247 56.091 54.840 0.006 0.000 0.747 51 L CB -0.417 41.646 42.059 0.006 0.000 0.896 51 L HN 0.218 nan 8.230 nan 0.000 0.432 52 R N -0.605 119.901 120.500 0.009 0.000 2.105 52 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 52 R C 2.263 178.572 176.300 0.015 0.000 1.135 52 R CA 1.428 57.535 56.100 0.012 0.000 0.967 52 R CB -0.240 30.067 30.300 0.011 0.000 0.861 52 R HN 0.267 nan 8.270 nan 0.000 0.442 53 Q N 0.798 120.605 119.800 0.012 0.000 2.123 53 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 53 Q C 1.882 177.890 176.000 0.014 0.000 0.966 53 Q CA 1.570 57.381 55.803 0.013 0.000 0.845 53 Q CB 0.023 28.764 28.738 0.006 0.000 0.907 53 Q HN 0.296 nan 8.270 nan 0.000 0.439 54 Q N -1.043 118.763 119.800 0.011 0.000 2.046 54 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 54 Q C 1.982 177.994 176.000 0.020 0.000 0.975 54 Q CA 1.605 57.414 55.803 0.011 0.000 0.836 54 Q CB 0.075 28.818 28.738 0.007 0.000 0.896 54 Q HN 0.294 nan 8.270 nan 0.000 0.428 55 V N 1.835 121.762 119.914 0.022 0.000 2.392 55 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 55 V C 2.290 178.409 176.094 0.041 0.000 1.059 55 V CA 2.262 64.579 62.300 0.027 0.000 1.051 55 V CB -0.583 31.253 31.823 0.021 0.000 0.658 55 V HN 0.459 nan 8.190 nan 0.000 0.455 56 K N -0.026 120.401 120.400 0.045 0.000 2.097 56 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 56 K C 1.831 178.496 176.600 0.109 0.000 1.050 56 K CA 1.562 57.890 56.287 0.068 0.000 0.938 56 K CB -0.255 32.281 32.500 0.061 0.000 0.718 56 K HN 0.345 nan 8.250 nan 0.000 0.442 57 E N 1.141 121.386 120.200 0.075 0.000 2.107 57 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 57 E C 2.147 178.805 176.600 0.096 0.000 0.982 57 E CA 0.983 57.423 56.400 0.067 0.000 0.809 57 E CB -0.233 29.463 29.700 -0.007 0.000 0.756 57 E HN 0.430 nan 8.360 nan 0.000 0.459 58 I N 1.281 121.892 120.570 0.068 0.000 2.286 58 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 58 I C 2.208 178.378 176.117 0.088 0.000 1.115 58 I CA 1.295 62.633 61.300 0.065 0.000 1.392 58 I CB -0.315 37.708 38.000 0.039 0.000 1.065 58 I HN 0.033 nan 8.210 nan 0.000 0.418 59 T N 0.611 115.219 114.554 0.090 0.000 2.867 59 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 59 T C 1.649 176.414 174.700 0.108 0.000 1.057 59 T CA 1.156 63.300 62.100 0.074 0.000 1.136 59 T CB -0.349 68.549 68.868 0.049 0.000 0.874 59 T HN 0.214 nan 8.240 nan 0.000 0.466 60 F N 1.697 121.647 119.950 -0.000 0.000 2.084 60 F HA 0.014 4.541 4.527 -0.000 0.000 0.296 60 F C 1.931 177.731 175.800 -0.000 0.000 1.111 60 F CA 0.565 58.565 58.000 -0.000 0.000 1.224 60 F CB -0.853 38.147 39.000 -0.000 0.000 0.991 60 F HN -0.030 nan 8.300 nan 0.000 0.471 61 L N 0.966 122.412 121.223 0.372 0.000 1.978 61 L HA -0.288 4.051 4.340 -0.000 0.000 0.218 61 L C 2.618 179.574 176.870 0.144 0.000 1.075 61 L CA 1.979 56.953 54.840 0.222 0.000 0.767 61 L CB -1.139 40.984 42.059 0.106 0.000 0.890 61 L HN 0.110 nan 8.230 nan 0.000 0.434 62 K N -0.512 119.946 120.400 0.097 0.000 2.000 62 K HA -0.260 4.060 4.320 -0.000 0.000 0.218 62 K C 1.969 178.588 176.600 0.031 0.000 1.053 62 K CA 2.107 58.424 56.287 0.051 0.000 0.946 62 K CB -0.405 32.115 32.500 0.034 0.000 0.723 62 K HN 0.397 nan 8.250 nan 0.000 0.446 63 N N 0.188 118.890 118.700 0.004 0.000 2.060 63 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 63 N C 1.829 177.323 175.510 -0.028 0.000 1.028 63 N CA 2.025 55.048 53.050 -0.044 0.000 0.861 63 N CB -0.941 37.468 38.487 -0.129 0.000 1.029 63 N HN 0.303 nan 8.380 nan 0.000 0.428 64 T N 0.777 115.337 114.554 0.011 0.000 2.720 64 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 64 T C 2.011 176.740 174.700 0.049 0.000 1.037 64 T CA 1.005 63.139 62.100 0.056 0.000 1.144 64 T CB -0.441 68.542 68.868 0.192 0.000 0.864 64 T HN 0.100 nan 8.240 nan 0.000 0.444 65 V N 0.651 120.595 119.914 0.050 0.000 2.548 65 V HA 0.002 4.122 4.120 -0.000 0.000 0.249 65 V C 2.265 178.370 176.094 0.019 0.000 1.055 65 V CA 1.470 63.791 62.300 0.034 0.000 1.065 65 V CB -0.423 31.420 31.823 0.033 0.000 0.681 65 V HN 0.452 nan 8.190 nan 0.000 0.462 66 M N -0.087 119.521 119.600 0.013 0.000 2.213 66 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 66 M C 1.420 177.719 176.300 -0.001 0.000 1.062 66 M CA 1.866 57.167 55.300 0.003 0.000 1.105 66 M CB -0.002 32.594 32.600 -0.006 0.000 1.385 66 M HN 0.249 nan 8.290 nan 0.000 0.417 67 E N -1.109 119.090 120.200 -0.002 0.000 2.496 67 E HA 0.134 4.484 4.350 -0.000 0.000 0.202 67 E C -1.081 175.522 176.600 0.005 0.000 1.021 67 E CA -0.130 56.267 56.400 -0.004 0.000 1.015 67 E CB 0.197 29.887 29.700 -0.016 0.000 1.102 67 E HN 0.329 nan 8.360 nan 0.000 0.452 68 C N 1.272 120.578 119.300 0.010 0.000 2.373 68 C HA 0.140 4.600 4.460 -0.000 0.000 0.354 68 C C 1.224 176.219 174.990 0.009 0.000 1.249 68 C CA -0.738 58.288 59.018 0.014 0.000 1.784 68 C CB -0.366 27.385 27.740 0.018 0.000 2.408 68 C HN 0.442 nan 8.230 nan 0.000 0.542 69 D N 3.655 124.060 120.400 0.009 0.000 2.127 69 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 69 D C 2.170 178.474 176.300 0.006 0.000 1.000 69 D CA 2.103 56.107 54.000 0.006 0.000 0.839 69 D CB -0.505 40.298 40.800 0.006 0.000 0.955 69 D HN 0.782 nan 8.370 nan 0.000 0.446 70 A N 0.219 123.043 122.820 0.007 0.000 2.042 70 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 70 A C 2.339 179.927 177.584 0.006 0.000 1.167 70 A CA 1.588 53.629 52.037 0.007 0.000 0.649 70 A CB -1.056 17.948 19.000 0.008 0.000 0.809 70 A HN 0.435 nan 8.150 nan 0.000 0.457 71 C N -1.788 117.515 119.300 0.007 0.000 2.456 71 C HA 0.426 4.886 4.460 -0.000 0.000 0.279 71 C C 1.661 176.653 174.990 0.004 0.000 1.427 71 C CA 0.394 59.415 59.018 0.006 0.000 1.778 71 C CB -1.818 25.926 27.740 0.007 0.000 1.842 71 C HN 1.248 nan 8.230 nan 0.000 0.531 72 G N 0.000 108.802 108.800 0.003 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 45.101 45.100 0.002 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925