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 1l4v_12_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDLLSGTG INHSAcAAHc LLRGNRGGYc NGKAVcVcRN 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 1 A HA 0.000 4.252 4.320 -0.113 0.000 0.244 1 A C 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.919 19.000 -0.136 0.000 0.831 2 T N 1.279 115.793 114.554 -0.067 0.000 2.819 2 T HA -0.110 4.297 4.350 -0.067 -0.098 0.282 2 T C -0.292 174.372 174.700 -0.061 0.000 1.013 2 T CA 0.675 62.739 62.100 -0.061 0.000 1.159 2 T CB 0.367 69.207 68.868 -0.047 0.000 1.007 2 T HN -0.458 7.746 8.240 -0.061 0.000 0.514 3 c N 6.784 125.345 118.600 -0.065 0.000 2.593 3 c HA 0.010 4.541 4.570 -0.066 0.000 0.409 3 c C -0.281 173.779 174.090 -0.050 0.000 1.304 3 c CA -0.397 55.893 56.329 -0.065 0.000 2.007 3 c CB -0.265 42.194 42.510 -0.084 0.000 2.614 3 c HN 0.287 8.475 8.230 -0.070 0.000 0.585 4 D N 2.597 122.970 120.400 -0.045 0.000 4.120 4 D HA -0.147 4.474 4.640 -0.031 0.000 0.323 4 D C 0.629 176.911 176.300 -0.030 0.000 0.450 4 D CA 0.593 54.573 54.000 -0.033 0.000 0.745 4 D CB -0.054 40.729 40.800 -0.029 0.000 1.601 4 D HN -0.075 8.265 8.370 -0.049 0.000 0.146 5 L N 0.123 121.326 121.223 -0.033 0.000 1.934 5 L HA -0.220 4.105 4.340 -0.026 0.000 0.227 5 L C 1.253 178.109 176.870 -0.024 0.000 1.084 5 L CA 2.066 56.889 54.840 -0.028 0.000 0.790 5 L CB 0.327 42.367 42.059 -0.032 0.000 0.896 5 L HN 0.024 8.231 8.230 -0.039 0.000 0.437 6 L N -3.413 117.796 121.223 -0.025 0.000 2.613 6 L HA 0.254 4.584 4.340 -0.017 0.000 0.275 6 L C -1.285 175.572 176.870 -0.021 0.000 1.453 6 L CA -0.767 54.062 54.840 -0.019 0.000 0.725 6 L CB 0.704 42.754 42.059 -0.016 0.000 1.013 6 L HN -0.475 7.738 8.230 -0.029 0.000 0.520 7 S N 0.521 116.206 115.700 -0.025 0.000 2.565 7 S HA 0.086 4.539 4.470 -0.028 0.000 0.276 7 S C -0.212 174.378 174.600 -0.016 0.000 1.326 7 S CA 0.062 58.245 58.200 -0.027 0.000 1.045 7 S CB 0.646 63.822 63.200 -0.040 0.000 0.918 7 S HN -0.363 7.931 8.310 -0.027 0.000 0.505 8 G N 3.666 112.460 108.800 -0.011 0.000 2.617 8 G HA2 0.012 3.971 3.960 -0.001 0.000 0.305 8 G HA3 0.012 3.970 3.960 -0.003 0.000 0.305 8 G C -1.037 173.865 174.900 0.002 0.000 1.436 8 G CA 0.412 45.510 45.100 -0.003 0.000 1.036 8 G HN -0.321 7.962 8.290 -0.013 0.000 0.589 9 T N 1.008 115.567 114.554 0.008 0.000 3.978 9 T HA -0.381 3.979 4.350 0.016 0.000 0.338 9 T C -0.370 174.339 174.700 0.015 0.000 0.775 9 T CA 1.688 63.795 62.100 0.012 0.000 1.866 9 T CB -0.864 68.010 68.868 0.009 0.000 1.932 9 T HN 0.546 8.791 8.240 0.008 0.000 0.801 10 G N -1.039 107.769 108.800 0.013 0.000 5.312 10 G HA2 0.007 3.983 3.960 0.028 0.000 0.204 10 G HA3 0.007 3.973 3.960 0.011 0.000 0.204 10 G C -1.211 173.691 174.900 0.004 0.000 1.097 10 G CA -0.295 44.814 45.100 0.016 0.000 0.621 10 G HN -0.109 8.118 8.290 0.008 0.068 0.290 11 I N -0.804 119.768 120.570 0.002 0.000 2.993 11 I HA -0.299 3.827 4.170 -0.073 0.000 0.301 11 I C -0.716 175.340 176.117 -0.102 0.000 1.229 11 I CA 0.358 61.621 61.300 -0.061 0.000 1.435 11 I CB 0.530 38.496 38.000 -0.057 0.000 1.328 11 I HN -0.513 7.710 8.210 0.022 0.000 0.584 12 N N 5.878 124.470 118.700 -0.180 0.000 2.472 12 N HA -0.089 4.620 4.740 -0.051 0.000 0.277 12 N C -1.020 174.320 175.510 -0.284 0.000 1.081 12 N CA 0.304 53.269 53.050 -0.142 0.000 0.973 12 N CB 1.038 39.467 38.487 -0.097 0.000 1.105 12 N HN 0.245 8.516 8.380 -0.182 0.000 0.470 13 H N 2.773 121.866 119.070 0.039 0.000 3.734 13 H HA 0.160 4.758 4.556 0.070 0.000 0.253 13 H C 0.719 176.083 175.328 0.060 0.000 1.072 13 H CA 0.466 56.549 56.048 0.059 0.000 1.147 13 H CB 3.124 32.922 29.762 0.060 0.000 1.495 13 H HN 0.425 8.753 8.280 0.080 0.000 0.588 14 S N 1.279 117.069 115.700 0.149 0.000 2.404 14 S HA -0.056 4.483 4.470 0.113 0.000 0.223 14 S C 1.108 175.760 174.600 0.087 0.000 1.040 14 S CA 2.175 60.438 58.200 0.105 0.000 0.957 14 S CB 0.130 63.376 63.200 0.077 0.000 0.826 14 S HN 0.184 8.570 8.310 0.125 0.000 0.491 15 A N 2.671 125.532 122.820 0.067 0.000 1.863 15 A HA -0.293 4.066 4.320 0.065 0.000 0.218 15 A C 2.022 179.673 177.584 0.111 0.000 1.233 15 A CA 3.164 55.239 52.037 0.064 0.000 0.655 15 A CB -1.154 17.860 19.000 0.023 0.000 0.839 15 A HN 0.240 8.423 8.150 0.055 0.000 0.454 16 c N -2.429 116.230 118.600 0.098 0.000 2.375 16 c HA -0.361 4.347 4.570 0.230 0.000 0.274 16 c C 2.469 176.665 174.090 0.176 0.000 1.190 16 c CA 4.144 60.568 56.329 0.158 0.000 1.775 16 c CB -2.120 40.433 42.510 0.072 0.000 2.067 16 c HN 0.192 8.456 8.230 0.056 0.000 0.463 17 A N -1.965 120.926 122.820 0.118 0.000 2.119 17 A HA -0.238 4.166 4.320 0.057 -0.049 0.217 17 A C 1.259 178.868 177.584 0.042 0.000 1.153 17 A CA 2.350 54.433 52.037 0.077 0.000 0.692 17 A CB -0.679 18.376 19.000 0.091 0.000 0.799 17 A HN -0.105 8.119 8.150 0.121 -0.002 0.458 18 A N 0.084 122.945 122.820 0.069 0.000 1.835 18 A HA -0.226 4.111 4.320 0.029 0.000 0.213 18 A C 1.229 178.834 177.584 0.035 0.000 1.210 18 A CA 2.916 54.983 52.037 0.050 0.000 0.605 18 A CB -0.720 18.320 19.000 0.067 0.000 0.860 18 A HN 0.436 8.385 8.150 0.098 0.260 0.447 19 H N -1.440 117.635 119.070 0.010 0.000 2.457 19 H HA -0.331 4.228 4.556 0.005 0.000 0.297 19 H C 2.283 177.614 175.328 0.005 0.000 1.092 19 H CA 3.504 59.555 56.048 0.005 0.000 1.309 19 H CB -0.508 29.254 29.762 -0.001 0.000 1.382 19 H HN -0.157 8.257 8.280 0.223 0.000 0.535 20 c N -0.770 117.402 118.600 -0.713 0.000 2.462 20 c HA -0.355 3.654 4.570 -0.936 0.000 0.278 20 c C 1.988 175.915 174.090 -0.273 0.000 1.253 20 c CA 4.743 60.700 56.329 -0.620 0.000 1.713 20 c CB -1.610 40.743 42.510 -0.262 0.000 2.049 20 c HN -0.432 7.616 8.230 -0.264 0.023 0.477 21 L N -0.047 121.089 121.223 -0.146 0.000 1.978 21 L HA -0.451 3.852 4.340 -0.062 0.000 0.218 21 L C 3.037 179.862 176.870 -0.074 0.000 1.075 21 L CA 3.244 58.039 54.840 -0.076 0.000 0.767 21 L CB -0.158 41.880 42.059 -0.036 0.000 0.890 21 L HN -0.511 7.648 8.230 -0.120 0.000 0.434 22 L N -2.333 118.849 121.223 -0.070 0.000 2.079 22 L HA -0.330 3.994 4.340 -0.027 0.000 0.210 22 L C 1.499 178.337 176.870 -0.053 0.000 1.081 22 L CA 2.569 57.383 54.840 -0.043 0.000 0.752 22 L CB -0.190 41.859 42.059 -0.017 0.000 0.896 22 L HN -0.560 7.629 8.230 -0.070 0.000 0.433 23 R N -3.342 117.095 120.500 -0.105 0.000 2.237 23 R HA -0.110 4.207 4.340 -0.038 0.000 0.219 23 R C 0.136 176.399 176.300 -0.060 0.000 1.080 23 R CA 0.126 56.175 56.100 -0.084 0.000 0.995 23 R CB 0.325 30.525 30.300 -0.167 0.000 0.875 23 R HN -0.655 7.383 8.270 -0.177 0.126 0.462 24 G N -2.375 106.386 108.800 -0.065 0.000 2.327 24 G HA2 -0.298 3.664 3.960 -0.033 0.000 0.159 24 G HA3 -0.298 3.643 3.960 -0.030 0.000 0.159 24 G C -1.211 173.663 174.900 -0.043 0.000 1.056 24 G CA -0.333 44.742 45.100 -0.041 0.000 0.751 24 G HN 0.036 8.076 8.290 -0.083 0.200 0.488 25 N N -0.413 118.253 118.700 -0.058 0.000 2.813 25 N HA 0.469 5.190 4.740 -0.031 0.000 0.320 25 N C -0.769 174.726 175.510 -0.025 0.000 1.315 25 N CA -1.359 51.664 53.050 -0.044 0.000 0.871 25 N CB 2.739 41.184 38.487 -0.070 0.000 1.241 25 N HN -0.548 7.682 8.380 -0.074 0.105 0.602 26 R N -1.140 119.354 120.500 -0.009 0.000 2.335 26 R HA 0.143 4.481 4.340 -0.002 0.000 0.210 26 R C -0.344 175.964 176.300 0.013 0.000 0.892 26 R CA -0.627 55.475 56.100 0.002 0.000 1.048 26 R CB 2.039 32.346 30.300 0.011 0.000 1.067 26 R HN 0.525 8.677 8.270 -0.005 0.115 0.524 27 G N -2.868 105.942 108.800 0.017 0.000 2.369 27 G HA2 -0.143 3.833 3.960 0.027 0.000 0.307 27 G HA3 -0.143 3.849 3.960 0.053 0.000 0.307 27 G C -3.082 171.868 174.900 0.084 0.000 1.327 27 G CA -0.078 45.048 45.100 0.043 0.000 0.963 27 G HN -0.713 7.539 8.290 0.004 0.040 0.590 28 G N -2.251 106.631 108.800 0.136 0.000 2.548 28 G HA2 0.751 4.927 3.960 0.265 0.000 0.301 28 G HA3 0.751 4.764 3.960 0.088 0.000 0.301 28 G C -2.080 173.014 174.900 0.323 0.000 1.349 28 G CA -0.122 45.093 45.100 0.192 0.000 0.792 28 G HN -0.166 8.202 8.290 0.128 0.000 0.481 29 Y N -7.306 113.045 120.300 0.085 0.000 2.641 29 Y HA 0.378 5.043 4.550 0.192 0.000 0.333 29 Y C -2.240 173.738 175.900 0.130 0.000 1.174 29 Y CA -2.285 55.902 58.100 0.144 0.000 1.057 29 Y CB 1.290 39.822 38.460 0.120 0.000 1.322 29 Y HN -0.283 7.851 8.280 -0.243 0.000 0.457 30 c N 3.362 122.087 118.600 0.208 0.000 2.345 30 c HA 0.287 4.920 4.570 -0.115 -0.132 0.349 30 c C 0.214 174.374 174.090 0.117 0.000 1.130 30 c CA 0.246 56.572 56.329 -0.006 0.000 1.574 30 c CB -2.204 40.195 42.510 -0.185 0.000 2.108 30 c HN 0.297 8.816 8.230 0.482 0.000 0.516 31 N N 6.857 125.545 118.700 -0.021 0.000 2.225 31 N HA -0.273 4.678 4.740 0.351 0.000 0.257 31 N C 1.424 177.008 175.510 0.124 0.000 1.252 31 N CA 1.702 54.828 53.050 0.126 0.000 0.833 31 N CB 1.262 39.758 38.487 0.016 0.000 1.068 31 N HN 0.320 8.500 8.380 -0.231 0.061 0.468 32 G N 2.596 111.493 108.800 0.162 0.000 2.537 32 G HA2 -0.235 3.794 3.960 0.114 0.000 0.220 32 G HA3 -0.235 3.787 3.960 0.103 0.000 0.220 32 G C 0.049 174.986 174.900 0.061 0.000 1.111 32 G CA 1.162 46.327 45.100 0.108 0.000 0.748 32 G HN 0.488 8.904 8.290 0.210 0.000 0.564 33 K N -0.867 119.564 120.400 0.052 0.000 2.504 33 K HA 0.052 4.387 4.320 0.025 0.000 0.199 33 K C -0.837 175.768 176.600 0.008 0.000 1.028 33 K CA -0.769 55.534 56.287 0.027 0.000 1.164 33 K CB -0.256 32.259 32.500 0.025 0.000 0.877 33 K HN -0.502 7.706 8.250 0.067 0.082 0.508 34 A N -2.182 120.640 122.820 0.003 0.000 3.002 34 A HA -0.293 4.010 4.320 -0.029 0.000 0.272 34 A C -1.531 176.033 177.584 -0.033 0.000 1.421 34 A CA 1.165 53.190 52.037 -0.019 0.000 0.766 34 A CB -1.553 17.437 19.000 -0.016 0.000 1.034 34 A HN 0.130 8.103 8.150 0.017 0.187 0.541 35 V N -4.520 115.369 119.914 -0.042 0.000 3.007 35 V HA 0.228 4.312 4.120 -0.060 0.000 0.311 35 V C -1.407 174.619 176.094 -0.113 0.000 1.120 35 V CA -1.283 60.978 62.300 -0.065 0.000 0.980 35 V CB 5.042 36.833 31.823 -0.053 0.000 1.033 35 V HN -0.550 7.622 8.190 -0.030 0.000 0.429 36 c N 5.463 123.990 118.600 -0.122 0.000 2.239 36 c HA 0.414 5.010 4.570 -0.213 -0.153 0.323 36 c C -0.103 173.866 174.090 -0.201 0.000 1.205 36 c CA -1.736 54.495 56.329 -0.164 0.000 1.584 36 c CB -1.124 41.327 42.510 -0.098 0.000 2.201 36 c HN 0.280 8.454 8.230 -0.094 0.000 0.475 37 V N 9.852 129.532 119.914 -0.390 0.000 2.384 37 V HA 0.301 4.317 4.120 -0.172 0.000 0.287 37 V C -1.362 174.559 176.094 -0.289 0.000 1.020 37 V CA -0.826 61.273 62.300 -0.335 0.000 0.850 37 V CB 2.863 34.445 31.823 -0.401 0.000 0.987 37 V HN 0.190 8.016 8.190 -0.607 0.000 0.436 38 c N 7.764 126.310 118.600 -0.089 0.000 2.548 38 c HA 0.301 4.950 4.570 0.011 -0.072 0.412 38 c C -1.541 172.576 174.090 0.045 0.000 1.588 38 c CA -2.172 54.155 56.329 -0.004 0.000 1.861 38 c CB 1.615 44.129 42.510 0.008 0.000 1.983 38 c HN 0.729 8.921 8.230 -0.062 0.000 0.497 39 R N -1.618 118.912 120.500 0.050 0.000 2.678 39 R HA 0.249 4.615 4.340 0.043 0.000 0.267 39 R C -2.888 173.428 176.300 0.027 0.000 1.173 39 R CA -0.636 55.495 56.100 0.052 0.000 1.061 39 R CB 1.248 31.602 30.300 0.089 0.000 1.262 39 R HN 0.337 8.728 8.270 0.036 -0.099 0.427 40 N N 0.000 118.709 118.700 0.016 0.000 1.763 40 N HA 0.000 4.861 4.740 -0.000 -0.121 0.220 40 N CA 0.000 53.052 53.050 0.004 0.000 0.885 40 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 40 N HN 0.000 8.391 8.380 0.018 0.000 0.667