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_H DATA FIRST_RESID 144 DATA SEQUENCE TRPRLKNVDR STAQQLAVTV GNVTVIITDF KEKTRS 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 144 T HA 0.000 nan 4.350 nan 0.000 0.228 144 T C 0.000 174.700 174.700 0.000 0.000 1.109 144 T CA 0.000 62.100 62.100 0.001 0.000 1.349 144 T CB 0.000 68.868 68.868 0.000 0.000 0.612 145 R N 2.425 122.926 120.500 0.002 0.000 2.502 145 R HA 0.322 4.662 4.340 0.000 0.000 0.292 145 R C -2.175 174.125 176.300 0.000 0.000 0.998 145 R CA -0.902 55.200 56.100 0.003 0.000 1.056 145 R CB -0.404 29.900 30.300 0.007 0.000 0.939 145 R HN 0.428 nan 8.270 nan 0.000 0.411 146 P HA 0.068 nan 4.420 nan 0.000 0.271 146 P C -0.525 176.769 177.300 -0.010 0.000 1.220 146 P CA 0.031 63.127 63.100 -0.007 0.000 0.768 146 P CB 0.632 32.329 31.700 -0.005 0.000 0.848 147 R N 1.930 122.418 120.500 -0.021 0.000 2.536 147 R HA 0.476 4.816 4.340 0.000 0.000 0.279 147 R C -0.069 176.202 176.300 -0.049 0.000 1.001 147 R CA -1.102 54.976 56.100 -0.036 0.000 1.027 147 R CB 0.571 30.841 30.300 -0.050 0.000 1.096 147 R HN 0.381 nan 8.270 nan 0.000 0.502 148 L N 2.243 123.423 121.223 -0.071 0.000 2.499 148 L HA 0.032 4.372 4.340 0.000 0.000 0.273 148 L C 1.078 177.885 176.870 -0.105 0.000 1.195 148 L CA 0.658 55.448 54.840 -0.083 0.000 0.882 148 L CB 0.312 42.306 42.059 -0.108 0.000 1.133 148 L HN 0.563 nan 8.230 nan 0.000 0.483 149 K N 1.870 122.225 120.400 -0.075 0.000 2.374 149 K HA 0.082 4.402 4.320 0.000 0.000 0.202 149 K C 0.594 177.155 176.600 -0.066 0.000 1.040 149 K CA 0.035 56.280 56.287 -0.070 0.000 1.085 149 K CB 0.282 32.754 32.500 -0.047 0.000 0.873 149 K HN 0.642 nan 8.250 nan 0.000 0.539 150 N N 0.102 118.763 118.700 -0.066 0.000 2.204 150 N HA 0.020 4.760 4.740 0.000 0.000 0.219 150 N C -0.269 175.209 175.510 -0.054 0.000 1.151 150 N CA -0.148 52.874 53.050 -0.047 0.000 0.867 150 N CB 0.556 39.027 38.487 -0.027 0.000 1.043 150 N HN -0.166 nan 8.380 nan 0.000 0.516 151 V N 0.773 120.625 119.914 -0.104 0.000 2.630 151 V HA 0.242 4.362 4.120 0.000 0.000 0.305 151 V C -0.827 175.198 176.094 -0.116 0.000 1.046 151 V CA -0.773 61.456 62.300 -0.118 0.000 0.934 151 V CB 2.037 33.714 31.823 -0.244 0.000 1.003 151 V HN 0.097 nan 8.190 nan 0.000 0.451 152 D N 4.567 124.950 120.400 -0.029 0.000 2.393 152 D HA 0.194 4.834 4.640 0.000 0.000 0.232 152 D C 1.193 177.523 176.300 0.051 0.000 1.192 152 D CA -0.285 53.718 54.000 0.006 0.000 0.882 152 D CB 0.748 41.575 40.800 0.045 0.000 1.038 152 D HN 0.376 nan 8.370 nan 0.000 0.499 153 R N 1.663 122.145 120.500 -0.029 0.000 2.159 153 R HA -0.110 4.230 4.340 0.000 0.000 0.237 153 R C 1.860 178.275 176.300 0.191 0.000 1.131 153 R CA 0.878 57.002 56.100 0.040 0.000 0.982 153 R CB -0.694 29.582 30.300 -0.040 0.000 0.868 153 R HN 0.474 nan 8.270 nan 0.000 0.453 154 S N 0.024 115.790 115.700 0.110 0.000 2.515 154 S HA -0.079 4.391 4.470 0.000 0.000 0.231 154 S C 1.635 176.296 174.600 0.100 0.000 0.987 154 S CA 1.237 59.491 58.200 0.090 0.000 0.936 154 S CB -0.329 62.902 63.200 0.051 0.000 0.766 154 S HN 0.415 nan 8.310 nan 0.000 0.528 155 T N -0.841 113.801 114.554 0.147 0.000 3.144 155 T HA 0.572 4.922 4.350 0.000 0.000 0.249 155 T C 0.631 175.373 174.700 0.071 0.000 1.089 155 T CA 0.086 62.250 62.100 0.107 0.000 0.989 155 T CB -0.314 68.620 68.868 0.111 0.000 0.992 155 T HN 0.539 nan 8.240 nan 0.000 0.540 156 A N 2.033 124.913 122.820 0.101 0.000 2.567 156 A HA 0.349 4.669 4.320 0.000 0.000 0.240 156 A C 0.270 177.760 177.584 -0.157 0.000 1.053 156 A CA 0.102 52.048 52.037 -0.150 0.000 0.755 156 A CB 0.069 19.047 19.000 -0.037 0.000 0.978 156 A HN 0.473 nan 8.150 nan 0.000 0.507 157 Q N 1.729 121.381 119.800 -0.247 0.000 2.321 157 Q HA 0.335 4.676 4.340 0.000 0.000 0.270 157 Q C -0.902 174.992 176.000 -0.176 0.000 1.032 157 Q CA -0.231 55.479 55.803 -0.155 0.000 0.784 157 Q CB 2.072 30.742 28.738 -0.114 0.000 1.264 157 Q HN 0.865 nan 8.270 nan 0.000 0.448 158 Q N 1.654 121.385 119.800 -0.116 0.000 2.256 158 Q HA 0.627 4.968 4.340 0.000 0.000 0.257 158 Q C -0.846 175.112 176.000 -0.070 0.000 0.936 158 Q CA -0.803 54.941 55.803 -0.098 0.000 0.903 158 Q CB 2.104 30.800 28.738 -0.069 0.000 1.263 158 Q HN 0.343 nan 8.270 nan 0.000 0.440 159 L N 1.439 122.623 121.223 -0.065 0.000 2.385 159 L HA 0.666 5.006 4.340 0.000 0.000 0.273 159 L C -1.339 175.510 176.870 -0.035 0.000 0.990 159 L CA -0.383 54.430 54.840 -0.045 0.000 0.821 159 L CB 1.851 43.883 42.059 -0.045 0.000 1.279 159 L HN 0.705 nan 8.230 nan 0.000 0.412 160 A N 5.018 127.822 122.820 -0.026 0.000 2.309 160 A HA 0.663 4.983 4.320 0.000 0.000 0.290 160 A C -0.877 176.697 177.584 -0.017 0.000 1.206 160 A CA -0.358 51.667 52.037 -0.020 0.000 0.850 160 A CB 0.336 19.326 19.000 -0.016 0.000 1.118 160 A HN 0.541 nan 8.150 nan 0.000 0.523 161 V N 3.212 123.117 119.914 -0.015 0.000 2.444 161 V HA 0.479 4.599 4.120 0.000 0.000 0.294 161 V C 0.019 176.107 176.094 -0.009 0.000 1.022 161 V CA -0.340 61.952 62.300 -0.013 0.000 0.850 161 V CB 1.812 33.627 31.823 -0.013 0.000 0.992 161 V HN 0.905 nan 8.190 nan 0.000 0.426 162 T N 4.499 119.048 114.554 -0.008 0.000 2.779 162 T HA 0.680 5.030 4.350 0.000 0.000 0.280 162 T C -0.515 174.182 174.700 -0.005 0.000 0.987 162 T CA -0.432 61.664 62.100 -0.006 0.000 0.966 162 T CB 1.625 70.490 68.868 -0.006 0.000 0.933 162 T HN 0.353 nan 8.240 nan 0.000 0.442 163 V N 2.825 122.737 119.914 -0.004 0.000 2.638 163 V HA 0.739 4.859 4.120 0.000 0.000 0.306 163 V C 1.017 177.110 176.094 -0.002 0.000 1.052 163 V CA 0.075 62.373 62.300 -0.003 0.000 0.885 163 V CB 1.117 32.939 31.823 -0.003 0.000 0.999 163 V HN 1.180 nan 8.190 nan 0.000 0.424 164 G N 4.899 113.697 108.800 -0.002 0.000 2.634 164 G HA2 -0.341 3.619 3.960 0.000 0.000 0.318 164 G HA3 -0.341 3.619 3.960 0.000 0.000 0.318 164 G C 0.450 175.349 174.900 -0.002 0.000 1.207 164 G CA 0.895 45.994 45.100 -0.002 0.000 0.987 164 G HN 1.387 nan 8.290 nan 0.000 0.547 165 N N 0.236 118.935 118.700 -0.002 0.000 2.416 165 N HA 0.386 5.126 4.740 0.000 0.000 0.267 165 N C -0.442 175.067 175.510 -0.002 0.000 1.294 165 N CA 0.491 53.540 53.050 -0.002 0.000 0.891 165 N CB 0.641 39.127 38.487 -0.001 0.000 1.238 165 N HN 0.739 nan 8.380 nan 0.000 0.508 166 V N 0.332 120.245 119.914 -0.002 0.000 2.448 166 V HA 0.499 4.619 4.120 0.000 0.000 0.295 166 V C -0.110 175.982 176.094 -0.003 0.000 1.025 166 V CA -0.445 61.853 62.300 -0.002 0.000 0.859 166 V CB 1.512 33.335 31.823 -0.001 0.000 0.988 166 V HN 0.156 nan 8.190 nan 0.000 0.431 167 T N 4.680 119.232 114.554 -0.003 0.000 2.792 167 T HA 0.673 5.023 4.350 0.000 0.000 0.280 167 T C -0.311 174.387 174.700 -0.004 0.000 0.990 167 T CA -0.385 61.712 62.100 -0.005 0.000 0.960 167 T CB 1.530 70.395 68.868 -0.005 0.000 0.939 167 T HN 0.732 nan 8.240 nan 0.000 0.439 168 V N 1.092 121.002 119.914 -0.006 0.000 3.074 168 V HA 0.721 4.841 4.120 0.000 0.000 0.314 168 V C -0.878 175.210 176.094 -0.010 0.000 1.117 168 V CA -1.259 61.038 62.300 -0.006 0.000 1.014 168 V CB 1.756 33.577 31.823 -0.004 0.000 1.057 168 V HN 0.600 nan 8.190 nan 0.000 0.438 169 I N 2.943 123.506 120.570 -0.011 0.000 2.315 169 I HA 0.486 4.656 4.170 0.000 0.000 0.291 169 I C -0.133 175.970 176.117 -0.024 0.000 1.006 169 I CA -0.675 60.614 61.300 -0.019 0.000 1.265 169 I CB 0.877 38.867 38.000 -0.018 0.000 1.387 169 I HN 0.554 nan 8.210 nan 0.000 0.475 170 I N 5.833 126.381 120.570 -0.036 0.000 2.355 170 I HA 0.252 4.422 4.170 0.000 0.000 0.288 170 I C 0.112 176.173 176.117 -0.092 0.000 0.999 170 I CA -0.276 60.996 61.300 -0.047 0.000 1.163 170 I CB 1.573 39.551 38.000 -0.037 0.000 1.316 170 I HN 0.467 nan 8.210 nan 0.000 0.454 171 T N 4.700 119.177 114.554 -0.129 0.000 2.795 171 T HA 0.367 4.717 4.350 0.000 0.000 0.282 171 T C -0.508 173.934 174.700 -0.430 0.000 0.980 171 T CA -0.640 61.290 62.100 -0.283 0.000 1.012 171 T CB 1.106 69.796 68.868 -0.296 0.000 0.936 171 T HN 0.607 nan 8.240 nan 0.000 0.457 172 D N 1.334 121.425 120.400 -0.516 0.000 2.419 172 D HA 0.658 5.298 4.640 0.000 0.000 0.234 172 D C -0.929 174.949 176.300 -0.703 0.000 1.014 172 D CA -0.855 52.865 54.000 -0.467 0.000 0.919 172 D CB 0.848 41.549 40.800 -0.164 0.000 1.366 172 D HN 0.371 nan 8.370 nan 0.000 0.490 173 F N -1.045 118.905 119.950 -0.000 0.000 2.603 173 F HA 0.463 4.990 4.527 -0.000 0.000 0.317 173 F C 0.566 176.366 175.800 -0.000 0.000 1.066 173 F CA -1.234 56.766 58.000 -0.000 0.000 0.941 173 F CB 1.868 40.868 39.000 -0.000 0.000 1.291 173 F HN -0.102 nan 8.300 nan 0.000 0.472 174 K N 0.625 121.146 120.400 0.200 0.000 2.144 174 K HA 0.218 4.538 4.320 0.000 0.000 0.270 174 K C -0.380 176.281 176.600 0.101 0.000 1.005 174 K CA -0.760 55.595 56.287 0.114 0.000 0.932 174 K CB 1.242 33.787 32.500 0.074 0.000 1.021 174 K HN 0.634 nan 8.250 nan 0.000 0.462 175 E N 2.039 122.277 120.200 0.063 0.000 2.413 175 E HA -0.074 4.277 4.350 0.000 0.000 0.263 175 E C -0.593 176.022 176.600 0.025 0.000 1.015 175 E CA -0.300 56.122 56.400 0.036 0.000 0.916 175 E CB 0.637 30.352 29.700 0.025 0.000 0.947 175 E HN 0.155 nan 8.360 nan 0.000 0.440 176 K N 2.840 123.244 120.400 0.007 0.000 2.339 176 K HA 0.077 4.397 4.320 0.000 0.000 0.286 176 K C -0.969 175.633 176.600 0.003 0.000 1.050 176 K CA -0.091 56.197 56.287 0.003 0.000 0.956 176 K CB 0.652 33.145 32.500 -0.012 0.000 0.990 176 K HN 0.490 nan 8.250 nan 0.000 0.475 177 T N 1.868 116.425 114.554 0.006 0.000 2.902 177 T HA 0.385 4.735 4.350 0.000 0.000 0.283 177 T C 0.109 174.810 174.700 0.002 0.000 1.009 177 T CA -0.997 61.106 62.100 0.005 0.000 1.051 177 T CB 1.001 69.874 68.868 0.007 0.000 0.999 177 T HN 0.613 nan 8.240 nan 0.000 0.474 178 R N 2.041 122.542 120.500 0.001 0.000 2.522 178 R HA 0.241 4.581 4.340 0.000 0.000 0.284 178 R C 0.974 177.275 176.300 0.001 0.000 1.032 178 R CA -0.155 55.945 56.100 -0.000 0.000 1.049 178 R CB 0.317 30.616 30.300 -0.001 0.000 0.956 178 R HN 0.967 nan 8.270 nan 0.000 0.422 179 S N 0.000 115.700 115.700 0.000 0.000 2.498 179 S HA 0.000 4.470 4.470 0.000 0.000 0.327 179 S CA 0.000 58.200 58.200 0.001 0.000 1.107 179 S CB 0.000 63.200 63.200 0.000 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517