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 3ixs_1_F DATA FIRST_RESID 145 DATA SEQUENCE RPRLKNVDRS TAQQLAVTVG NVTVIITDFK EK 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 145 R HA 0.000 nan 4.340 nan 0.000 0.208 145 R C 0.000 176.296 176.300 -0.006 0.000 0.893 145 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 145 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 146 P HA 0.440 nan 4.420 nan 0.000 0.295 146 P C -1.179 176.111 177.300 -0.016 0.000 1.354 146 P CA -0.607 62.486 63.100 -0.010 0.000 0.814 146 P CB 0.758 32.455 31.700 -0.006 0.000 0.935 147 R N 1.492 121.975 120.500 -0.029 0.000 2.604 147 R HA 0.501 4.841 4.340 -0.000 0.000 0.287 147 R C -0.098 176.162 176.300 -0.067 0.000 0.970 147 R CA -0.996 55.074 56.100 -0.050 0.000 0.946 147 R CB 1.179 31.441 30.300 -0.063 0.000 1.127 147 R HN 0.403 nan 8.270 nan 0.000 0.473 148 L N 3.615 124.779 121.223 -0.098 0.000 2.499 148 L HA -0.023 4.317 4.340 -0.000 0.000 0.273 148 L C 1.589 178.386 176.870 -0.122 0.000 1.195 148 L CA 0.452 55.227 54.840 -0.108 0.000 0.882 148 L CB 0.358 42.327 42.059 -0.149 0.000 1.133 148 L HN 0.729 nan 8.230 nan 0.000 0.483 149 K N 1.397 121.748 120.400 -0.082 0.000 2.284 149 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 149 K C 0.589 177.146 176.600 -0.072 0.000 1.048 149 K CA 0.417 56.661 56.287 -0.071 0.000 0.987 149 K CB 0.079 32.551 32.500 -0.046 0.000 0.800 149 K HN 0.629 nan 8.250 nan 0.000 0.486 150 N N 1.863 120.522 118.700 -0.068 0.000 2.380 150 N HA 0.053 4.793 4.740 -0.000 0.000 0.255 150 N C -0.320 175.158 175.510 -0.053 0.000 1.158 150 N CA -0.392 52.629 53.050 -0.048 0.000 0.878 150 N CB 0.662 39.133 38.487 -0.027 0.000 1.138 150 N HN 0.169 nan 8.380 nan 0.000 0.509 151 V N -3.485 116.369 119.914 -0.101 0.000 2.823 151 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 151 V C -0.717 175.321 176.094 -0.094 0.000 1.072 151 V CA -1.131 61.108 62.300 -0.102 0.000 0.937 151 V CB 2.144 33.827 31.823 -0.233 0.000 1.013 151 V HN -0.034 nan 8.190 nan 0.000 0.430 152 D N 2.960 123.357 120.400 -0.006 0.000 2.393 152 D HA 0.272 4.912 4.640 -0.000 0.000 0.232 152 D C 1.222 177.567 176.300 0.075 0.000 1.192 152 D CA -0.281 53.732 54.000 0.022 0.000 0.882 152 D CB 1.077 41.906 40.800 0.049 0.000 1.038 152 D HN 0.522 nan 8.370 nan 0.000 0.499 153 R N 1.950 122.455 120.500 0.009 0.000 2.241 153 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 153 R C 1.804 178.207 176.300 0.172 0.000 1.101 153 R CA 0.784 56.929 56.100 0.075 0.000 0.995 153 R CB -0.506 29.785 30.300 -0.015 0.000 0.870 153 R HN 0.493 nan 8.270 nan 0.000 0.463 154 S N -0.070 115.694 115.700 0.107 0.000 2.436 154 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 154 S C 1.862 176.517 174.600 0.091 0.000 1.014 154 S CA 1.176 59.427 58.200 0.085 0.000 0.950 154 S CB -0.410 62.820 63.200 0.049 0.000 0.784 154 S HN 0.392 nan 8.310 nan 0.000 0.504 155 T N 0.339 114.963 114.554 0.117 0.000 3.163 155 T HA 0.389 4.738 4.350 -0.000 0.000 0.260 155 T C 0.721 175.461 174.700 0.066 0.000 1.156 155 T CA 0.257 62.411 62.100 0.090 0.000 1.072 155 T CB -0.808 68.117 68.868 0.096 0.000 0.937 155 T HN 0.581 nan 8.240 nan 0.000 0.528 156 A N 1.696 124.576 122.820 0.100 0.000 2.563 156 A HA 0.207 4.527 4.320 -0.000 0.000 0.256 156 A C 0.334 177.836 177.584 -0.137 0.000 1.056 156 A CA 0.055 52.032 52.037 -0.100 0.000 0.775 156 A CB -0.196 18.802 19.000 -0.003 0.000 0.973 156 A HN 0.688 nan 8.150 nan 0.000 0.516 157 Q N 1.929 121.602 119.800 -0.212 0.000 2.282 157 Q HA 0.377 4.717 4.340 -0.000 0.000 0.260 157 Q C -0.599 175.297 176.000 -0.172 0.000 0.964 157 Q CA -0.371 55.345 55.803 -0.144 0.000 0.880 157 Q CB 1.917 30.593 28.738 -0.105 0.000 1.286 157 Q HN 0.843 nan 8.270 nan 0.000 0.445 158 Q N 2.003 121.735 119.800 -0.114 0.000 2.266 158 Q HA 0.643 4.983 4.340 -0.000 0.000 0.261 158 Q C -1.155 174.802 176.000 -0.072 0.000 0.985 158 Q CA -0.810 54.933 55.803 -0.100 0.000 0.873 158 Q CB 1.641 30.335 28.738 -0.072 0.000 1.306 158 Q HN 0.455 nan 8.270 nan 0.000 0.447 159 L N -1.230 119.954 121.223 -0.066 0.000 2.493 159 L HA 0.879 5.219 4.340 -0.000 0.000 0.265 159 L C -1.142 175.706 176.870 -0.037 0.000 0.954 159 L CA -0.935 53.877 54.840 -0.047 0.000 0.844 159 L CB 1.631 43.662 42.059 -0.046 0.000 1.302 159 L HN 0.517 nan 8.230 nan 0.000 0.405 160 A N 2.739 125.542 122.820 -0.028 0.000 2.328 160 A HA 0.828 5.148 4.320 -0.000 0.000 0.284 160 A C -0.441 177.132 177.584 -0.018 0.000 1.160 160 A CA -0.505 51.520 52.037 -0.021 0.000 0.818 160 A CB 1.033 20.023 19.000 -0.017 0.000 1.087 160 A HN 0.726 nan 8.150 nan 0.000 0.504 161 V N 2.704 122.609 119.914 -0.016 0.000 2.531 161 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 161 V C -0.117 175.972 176.094 -0.009 0.000 1.034 161 V CA -0.363 61.929 62.300 -0.013 0.000 0.865 161 V CB 2.031 33.846 31.823 -0.013 0.000 0.995 161 V HN 0.957 nan 8.190 nan 0.000 0.424 162 T N 4.317 118.866 114.554 -0.008 0.000 2.797 162 T HA 0.691 5.041 4.350 -0.000 0.000 0.279 162 T C -0.561 174.136 174.700 -0.005 0.000 0.991 162 T CA -0.477 61.620 62.100 -0.006 0.000 0.979 162 T CB 1.742 70.606 68.868 -0.006 0.000 0.943 162 T HN 0.346 nan 8.240 nan 0.000 0.444 163 V N 2.863 122.775 119.914 -0.004 0.000 2.531 163 V HA 0.728 4.848 4.120 -0.000 0.000 0.301 163 V C 0.984 177.077 176.094 -0.002 0.000 1.034 163 V CA 0.058 62.356 62.300 -0.003 0.000 0.865 163 V CB 0.918 32.739 31.823 -0.002 0.000 0.995 163 V HN 1.231 nan 8.190 nan 0.000 0.424 164 G N 4.959 113.758 108.800 -0.002 0.000 2.622 164 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.307 164 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.307 164 G C 0.595 175.494 174.900 -0.002 0.000 1.226 164 G CA 0.766 45.865 45.100 -0.002 0.000 0.997 164 G HN 1.225 nan 8.290 nan 0.000 0.551 165 N N 0.471 119.170 118.700 -0.002 0.000 2.238 165 N HA 0.287 5.027 4.740 -0.000 0.000 0.222 165 N C -0.059 175.450 175.510 -0.002 0.000 1.133 165 N CA 0.684 53.733 53.050 -0.002 0.000 0.854 165 N CB 0.613 39.099 38.487 -0.001 0.000 1.041 165 N HN 0.645 nan 8.380 nan 0.000 0.510 166 V N 0.864 120.777 119.914 -0.002 0.000 2.384 166 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 166 V C -0.083 176.009 176.094 -0.003 0.000 1.020 166 V CA -0.472 61.827 62.300 -0.002 0.000 0.850 166 V CB 1.390 33.212 31.823 -0.001 0.000 0.987 166 V HN 0.109 nan 8.190 nan 0.000 0.436 167 T N 4.844 119.396 114.554 -0.003 0.000 2.797 167 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 167 T C -0.256 174.441 174.700 -0.005 0.000 0.991 167 T CA -0.414 61.684 62.100 -0.005 0.000 0.979 167 T CB 1.631 70.496 68.868 -0.006 0.000 0.943 167 T HN 0.697 nan 8.240 nan 0.000 0.444 168 V N 0.771 120.681 119.914 -0.006 0.000 2.960 168 V HA 0.716 4.836 4.120 -0.000 0.000 0.315 168 V C -0.912 175.175 176.094 -0.012 0.000 1.087 168 V CA -1.210 61.087 62.300 -0.007 0.000 0.982 168 V CB 1.782 33.603 31.823 -0.005 0.000 1.039 168 V HN 0.631 nan 8.190 nan 0.000 0.437 169 I N 3.214 123.777 120.570 -0.013 0.000 2.321 169 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 169 I C -0.233 175.868 176.117 -0.027 0.000 0.998 169 I CA -0.592 60.695 61.300 -0.021 0.000 1.227 169 I CB 1.094 39.082 38.000 -0.021 0.000 1.368 169 I HN 0.588 nan 8.210 nan 0.000 0.466 170 I N 5.768 126.315 120.570 -0.040 0.000 2.339 170 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 170 I C 0.311 176.368 176.117 -0.100 0.000 0.994 170 I CA -0.216 61.053 61.300 -0.052 0.000 1.191 170 I CB 1.477 39.452 38.000 -0.043 0.000 1.343 170 I HN 0.462 nan 8.210 nan 0.000 0.458 171 T N 5.000 119.471 114.554 -0.138 0.000 2.799 171 T HA 0.354 4.704 4.350 -0.000 0.000 0.286 171 T C -0.468 173.955 174.700 -0.461 0.000 0.973 171 T CA -0.605 61.316 62.100 -0.297 0.000 1.035 171 T CB 0.828 69.514 68.868 -0.302 0.000 0.932 171 T HN 0.632 nan 8.240 nan 0.000 0.469 172 D N 1.296 121.366 120.400 -0.549 0.000 2.477 172 D HA 0.628 5.268 4.640 -0.000 0.000 0.234 172 D C -1.023 174.835 176.300 -0.737 0.000 1.048 172 D CA -0.894 52.786 54.000 -0.533 0.000 0.959 172 D CB 0.862 41.553 40.800 -0.180 0.000 1.408 172 D HN 0.362 nan 8.370 nan 0.000 0.496 173 F N -0.998 118.952 119.950 -0.000 0.000 2.603 173 F HA 0.440 4.967 4.527 -0.000 0.000 0.317 173 F C 0.654 176.454 175.800 -0.000 0.000 1.066 173 F CA -1.133 56.867 58.000 -0.000 0.000 0.941 173 F CB 1.956 40.956 39.000 -0.000 0.000 1.291 173 F HN -0.114 nan 8.300 nan 0.000 0.472 174 K N 0.837 121.350 120.400 0.188 0.000 2.118 174 K HA 0.204 4.524 4.320 -0.000 0.000 0.264 174 K C -0.407 176.253 176.600 0.100 0.000 1.000 174 K CA -0.726 55.626 56.287 0.108 0.000 0.929 174 K CB 1.445 33.986 32.500 0.069 0.000 1.021 174 K HN 0.670 nan 8.250 nan 0.000 0.463 175 E N 2.768 123.007 120.200 0.064 0.000 2.259 175 E HA 0.086 4.436 4.350 -0.000 0.000 0.281 175 E C -0.834 175.782 176.600 0.026 0.000 1.037 175 E CA 0.076 56.501 56.400 0.041 0.000 0.854 175 E CB 0.651 30.369 29.700 0.031 0.000 1.051 175 E HN 0.454 nan 8.360 nan 0.000 0.409 176 K N 0.000 120.408 120.400 0.014 0.000 0.000 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 176 K CA 0.000 56.291 56.287 0.007 0.000 0.000 176 K CB 0.000 32.507 32.500 0.012 0.000 0.000 176 K HN 0.000 nan 8.250 nan 0.000 0.000