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 1ayj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLcERPSGTW SGVcGNNNAc KNQcINLEKA RHGScNYVFP AHKcIcYFPc 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 2 K HA 0.000 4.345 4.320 0.041 0.000 0.191 2 K C 0.000 176.633 176.600 0.054 0.000 0.988 2 K CA 0.000 56.315 56.287 0.047 0.000 0.838 2 K CB 0.000 32.522 32.500 0.036 0.000 1.064 3 L N 0.004 121.268 121.223 0.067 0.000 2.343 3 L HA 0.422 4.996 4.340 0.072 -0.191 0.275 3 L C 0.064 176.922 176.870 -0.019 0.000 1.056 3 L CA -1.093 53.786 54.840 0.065 0.000 0.804 3 L CB 1.851 43.999 42.059 0.147 0.000 1.203 3 L HN -0.301 7.977 8.230 0.080 0.000 0.440 4 c N 3.705 122.245 118.600 -0.100 0.000 2.298 4 c HA 0.212 4.663 4.570 -0.198 0.000 0.323 4 c C -0.622 173.168 174.090 -0.500 0.000 1.284 4 c CA -0.470 55.715 56.329 -0.240 0.000 1.577 4 c CB 0.628 43.022 42.510 -0.193 0.000 2.249 4 c HN 0.966 9.055 8.230 -0.051 0.110 0.497 5 E N 5.293 125.173 120.200 -0.533 0.000 2.261 5 E HA 0.057 3.936 4.350 -1.028 -0.145 0.308 5 E C -0.565 175.664 176.600 -0.619 0.000 1.400 5 E CA -1.168 54.778 56.400 -0.756 0.000 1.542 5 E CB -1.220 28.055 29.700 -0.707 0.000 1.369 5 E HN 0.413 8.543 8.360 -0.384 0.000 0.493 6 R N 1.854 121.882 120.500 -0.787 0.000 2.539 6 R HA 0.200 4.290 4.340 -0.416 0.000 0.275 6 R C -1.909 174.147 176.300 -0.407 0.000 1.077 6 R CA -1.869 53.858 56.100 -0.622 0.000 1.097 6 R CB 0.709 30.469 30.300 -0.899 0.000 1.018 6 R HN -0.526 7.039 8.270 -1.095 0.048 0.483 7 P HA 0.031 4.510 4.420 -0.137 -0.141 0.268 7 P C -0.728 176.580 177.300 0.013 0.000 1.204 7 P CA -0.149 62.887 63.100 -0.106 0.000 0.768 7 P CB 0.314 31.977 31.700 -0.062 0.000 0.842 8 S N 3.307 119.056 115.700 0.081 0.000 2.599 8 S HA -0.448 4.267 4.470 0.408 0.000 0.303 8 S C 1.681 176.453 174.600 0.287 0.000 1.267 8 S CA 2.599 60.952 58.200 0.255 0.000 1.055 8 S CB 0.075 63.410 63.200 0.226 0.000 0.790 8 S HN 0.492 8.801 8.310 -0.002 0.000 0.500 9 G N 4.857 113.871 108.800 0.357 0.000 2.469 9 G HA2 -0.360 3.747 3.960 0.245 0.000 0.219 9 G HA3 -0.360 3.656 3.960 0.094 0.000 0.219 9 G C 1.023 176.006 174.900 0.138 0.000 1.150 9 G CA 2.497 47.723 45.100 0.210 0.000 0.763 9 G HN 0.399 9.064 8.290 0.399 -0.135 0.561 10 T N -0.527 114.113 114.554 0.144 0.000 2.739 10 T HA -0.149 4.253 4.350 0.088 0.000 0.246 10 T C 0.891 175.715 174.700 0.207 0.000 1.058 10 T CA 1.711 63.891 62.100 0.134 0.000 1.184 10 T CB 0.175 69.112 68.868 0.116 0.000 0.887 10 T HN -0.205 8.474 8.240 0.156 -0.346 0.408 11 W N 4.197 125.525 121.300 0.047 0.000 1.564 11 W HA 0.127 4.806 4.660 0.032 0.000 0.480 11 W C -1.364 175.181 176.519 0.044 0.000 0.699 11 W CA -2.357 55.013 57.345 0.042 0.000 1.985 11 W CB -1.529 27.958 29.460 0.045 0.000 1.738 11 W HN -0.047 8.362 8.180 0.382 0.000 0.218 12 S N 7.075 122.955 115.700 0.301 0.000 3.983 12 S HA 0.177 4.771 4.470 0.136 -0.043 0.194 12 S C -0.301 174.405 174.600 0.178 0.000 1.464 12 S CA 0.137 58.444 58.200 0.179 0.000 1.021 12 S CB -1.242 62.031 63.200 0.122 0.000 1.424 12 S HN 0.011 8.408 8.310 0.245 0.060 0.473 13 G N 0.336 109.272 108.800 0.227 0.000 2.490 13 G HA2 0.015 4.043 3.960 0.112 0.000 0.308 13 G HA3 0.015 4.133 3.960 0.262 0.000 0.308 13 G C -3.145 171.854 174.900 0.165 0.000 1.286 13 G CA 0.259 45.481 45.100 0.203 0.000 0.825 13 G HN -0.478 7.890 8.290 0.227 0.059 0.479 14 V N 0.086 120.113 119.914 0.188 0.000 2.673 14 V HA 0.060 4.423 4.120 0.074 -0.198 0.303 14 V C 1.211 177.458 176.094 0.254 0.000 1.046 14 V CA 1.335 63.728 62.300 0.154 0.000 1.126 14 V CB -0.096 31.810 31.823 0.139 0.000 0.934 14 V HN 0.289 8.589 8.190 0.183 0.000 0.487 15 c N 5.375 124.003 118.600 0.046 0.000 2.519 15 c HA 0.238 4.674 4.570 -0.223 0.000 0.297 15 c C 1.149 175.299 174.090 0.101 0.000 1.414 15 c CA -0.048 56.201 56.329 -0.134 0.000 1.893 15 c CB 0.202 42.447 42.510 -0.442 0.000 2.134 15 c HN 0.447 8.695 8.230 0.030 0.000 0.580 16 G N 2.483 111.295 108.800 0.021 0.000 2.244 16 G HA2 -0.454 3.443 3.960 -0.105 0.000 0.274 16 G HA3 -0.454 3.533 3.960 0.045 0.000 0.274 16 G C -1.445 173.450 174.900 -0.009 0.000 1.002 16 G CA 0.733 45.827 45.100 -0.010 0.000 0.740 16 G HN 0.406 8.700 8.290 0.007 0.000 0.516 17 N N -2.087 116.597 118.700 -0.026 0.000 2.905 17 N HA 0.007 4.737 4.740 -0.017 0.000 0.255 17 N C -1.605 173.876 175.510 -0.048 0.000 1.199 17 N CA -0.358 52.693 53.050 0.002 0.000 0.911 17 N CB 1.321 39.874 38.487 0.110 0.000 1.550 17 N HN -0.736 7.535 8.380 -0.091 0.054 0.599 18 N N 4.900 123.576 118.700 -0.039 0.000 2.058 18 N HA -0.397 4.392 4.740 -0.058 -0.084 0.191 18 N C 0.942 176.450 175.510 -0.004 0.000 1.037 18 N CA 4.253 57.285 53.050 -0.030 0.000 0.848 18 N CB 0.222 38.708 38.487 -0.002 0.000 1.021 18 N HN 0.507 8.866 8.380 -0.034 0.000 0.422 19 N N -1.444 117.269 118.700 0.023 0.000 2.036 19 N HA -0.345 4.418 4.740 0.039 0.000 0.195 19 N C 1.628 177.184 175.510 0.077 0.000 1.037 19 N CA 3.199 56.275 53.050 0.044 0.000 0.855 19 N CB -0.540 37.974 38.487 0.043 0.000 1.033 19 N HN 0.045 8.436 8.380 0.018 0.000 0.423 20 A N -0.620 122.270 122.820 0.116 0.000 1.858 20 A HA -0.336 4.103 4.320 0.198 0.000 0.216 20 A C 1.770 179.507 177.584 0.255 0.000 1.190 20 A CA 3.268 55.443 52.037 0.230 0.000 0.617 20 A CB -0.966 18.253 19.000 0.365 0.000 0.827 20 A HN 0.396 9.024 8.150 0.102 -0.417 0.443 21 c N -0.100 118.506 118.600 0.009 0.000 2.367 21 c HA -0.435 3.879 4.570 -0.426 0.000 0.276 21 c C 1.985 176.080 174.090 0.008 0.000 1.195 21 c CA 2.861 59.042 56.329 -0.248 0.000 1.756 21 c CB -2.668 39.557 42.510 -0.475 0.000 2.046 21 c HN 0.025 8.220 8.230 -0.059 0.000 0.453 22 K N 0.589 121.009 120.400 0.033 0.000 2.000 22 K HA -0.554 3.826 4.320 0.101 0.000 0.218 22 K C 1.679 178.344 176.600 0.108 0.000 1.053 22 K CA 3.882 60.219 56.287 0.083 0.000 0.946 22 K CB -0.329 32.215 32.500 0.072 0.000 0.723 22 K HN 0.092 8.345 8.250 0.005 0.000 0.446 23 N N -0.485 118.281 118.700 0.110 0.000 2.000 23 N HA -0.403 4.390 4.740 0.087 0.000 0.198 23 N C 2.092 177.680 175.510 0.129 0.000 1.057 23 N CA 3.044 56.158 53.050 0.108 0.000 0.858 23 N CB -0.582 37.966 38.487 0.102 0.000 1.057 23 N HN -0.145 8.298 8.380 0.105 0.000 0.423 24 Q N 0.104 120.015 119.800 0.186 0.000 2.118 24 Q HA -0.402 4.026 4.340 0.146 0.000 0.211 24 Q C 2.371 178.483 176.000 0.187 0.000 0.998 24 Q CA 3.329 59.260 55.803 0.213 0.000 0.872 24 Q CB -0.371 28.595 28.738 0.380 0.000 0.925 24 Q HN 0.191 8.495 8.270 0.224 0.100 0.414 25 c N -0.407 118.313 118.600 0.198 0.000 2.418 25 c HA -0.269 4.555 4.570 0.176 -0.148 0.280 25 c C 2.324 176.475 174.090 0.102 0.000 1.223 25 c CA 3.204 59.630 56.329 0.162 0.000 1.736 25 c CB -1.052 41.560 42.510 0.170 0.000 2.056 25 c HN 0.184 8.539 8.230 0.209 0.000 0.459 26 I N -3.440 117.187 120.570 0.096 0.000 2.928 26 I HA -0.146 4.149 4.170 0.044 -0.098 0.266 26 I C 1.639 177.783 176.117 0.045 0.000 1.234 26 I CA 2.586 63.924 61.300 0.064 0.000 1.483 26 I CB -0.604 37.441 38.000 0.076 0.000 1.097 26 I HN 0.084 8.360 8.210 0.111 0.000 0.455 27 N N 1.944 120.678 118.700 0.057 0.000 2.148 27 N HA -0.140 4.621 4.740 0.035 0.000 0.186 27 N C 2.314 177.842 175.510 0.030 0.000 1.031 27 N CA 3.186 56.263 53.050 0.044 0.000 0.848 27 N CB 0.382 38.902 38.487 0.056 0.000 1.005 27 N HN 0.230 8.613 8.380 0.078 0.044 0.427 28 L N -0.598 120.648 121.223 0.038 0.000 2.004 28 L HA -0.139 4.208 4.340 0.011 0.000 0.205 28 L C 1.135 178.001 176.870 -0.007 0.000 1.089 28 L CA 3.168 58.020 54.840 0.019 0.000 0.756 28 L CB 0.281 42.360 42.059 0.033 0.000 0.900 28 L HN 0.357 8.516 8.230 0.061 0.108 0.440 29 E N -0.962 119.225 120.200 -0.021 0.000 2.602 29 E HA 0.051 4.348 4.350 -0.089 0.000 0.255 29 E C -0.168 176.384 176.600 -0.079 0.000 1.268 29 E CA -0.452 55.895 56.400 -0.089 0.000 1.007 29 E CB 0.644 30.235 29.700 -0.182 0.000 1.208 29 E HN -0.149 8.217 8.360 0.009 0.000 0.584 30 K N -3.058 117.266 120.400 -0.125 0.000 2.414 30 K HA 0.251 4.552 4.320 -0.030 0.000 0.204 30 K C -0.173 176.396 176.600 -0.050 0.000 1.026 30 K CA -1.170 55.075 56.287 -0.069 0.000 1.108 30 K CB -0.270 32.195 32.500 -0.058 0.000 0.855 30 K HN 0.260 8.390 8.250 -0.200 0.000 0.517 31 A N 0.188 122.965 122.820 -0.073 0.000 2.599 31 A HA -0.346 4.026 4.320 0.087 0.000 0.240 31 A C 0.033 177.673 177.584 0.093 0.000 1.109 31 A CA 1.398 53.473 52.037 0.064 0.000 0.798 31 A CB 0.203 19.326 19.000 0.206 0.000 1.050 31 A HN -0.074 7.923 8.150 -0.145 0.066 0.518 32 R N -0.494 120.073 120.500 0.112 0.000 2.033 32 R HA -0.000 4.402 4.340 0.104 0.000 0.219 32 R C 0.771 177.165 176.300 0.157 0.000 1.223 32 R CA 0.896 57.064 56.100 0.113 0.000 0.971 32 R CB 0.756 31.134 30.300 0.129 0.000 0.855 32 R HN 0.111 8.461 8.270 0.133 0.000 0.452 33 H N -3.352 115.759 119.070 0.068 0.000 2.615 33 H HA 0.358 4.932 4.556 0.029 0.000 0.346 33 H C -1.292 174.142 175.328 0.177 0.000 1.200 33 H CA -2.322 53.739 56.048 0.022 0.000 1.264 33 H CB 2.550 32.214 29.762 -0.163 0.000 1.699 33 H HN -0.324 7.804 8.280 -0.253 0.000 0.567 34 G N -3.119 105.835 108.800 0.256 0.000 2.690 34 G HA2 0.512 4.790 3.960 0.378 0.000 0.291 34 G HA3 0.512 4.576 3.960 0.174 0.000 0.291 34 G C -2.097 172.911 174.900 0.179 0.000 1.403 34 G CA -0.338 44.909 45.100 0.245 0.000 0.864 34 G HN 0.005 8.429 8.290 0.223 0.000 0.480 35 S N -2.173 113.609 115.700 0.137 0.000 2.578 35 S HA 0.203 4.695 4.470 0.036 0.000 0.272 35 S C -1.065 173.544 174.600 0.016 0.000 1.145 35 S CA -0.203 58.046 58.200 0.081 0.000 0.835 35 S CB 3.662 66.944 63.200 0.137 0.000 1.104 35 S HN 0.337 8.720 8.310 0.122 0.000 0.458 36 c N 6.773 125.371 118.600 -0.003 0.000 3.247 36 c HA 0.207 4.834 4.570 -0.106 -0.120 0.573 36 c C -0.690 173.503 174.090 0.172 0.000 1.106 36 c CA -1.969 54.355 56.329 -0.007 0.000 1.209 36 c CB -2.982 39.495 42.510 -0.056 0.000 1.460 36 c HN 0.709 9.328 8.230 0.016 -0.379 0.634 37 N N 4.333 123.092 118.700 0.099 0.000 2.416 37 N HA -0.177 4.651 4.740 0.147 0.000 0.246 37 N C -0.909 174.611 175.510 0.017 0.000 1.260 37 N CA 0.416 53.521 53.050 0.092 0.000 0.897 37 N CB 1.386 39.886 38.487 0.021 0.000 1.110 37 N HN -0.264 8.068 8.380 0.033 0.068 0.439 38 Y N 4.256 124.431 120.300 -0.209 0.000 3.407 38 Y HA -0.183 3.885 4.550 -0.804 0.000 0.384 38 Y C -0.174 175.587 175.900 -0.231 0.000 0.918 38 Y CA 1.954 59.756 58.100 -0.497 0.000 1.557 38 Y CB 0.766 38.873 38.460 -0.589 0.000 1.414 38 Y HN 0.169 8.466 8.280 0.029 0.000 0.595 39 V N -5.041 114.140 119.914 -1.222 0.000 3.620 39 V HA -0.392 3.357 4.120 -0.619 0.000 0.517 39 V C -1.261 174.238 176.094 -0.991 0.000 0.682 39 V CA 1.112 62.914 62.300 -0.830 0.000 2.072 39 V CB -0.262 31.355 31.823 -0.343 0.000 2.489 39 V HN -0.116 7.326 8.190 -1.247 0.000 0.513 40 F N 3.559 123.162 119.950 -0.579 0.000 2.626 40 F HA -0.006 4.370 4.527 -0.250 0.000 0.354 40 F C -0.174 175.480 175.800 -0.244 0.000 1.168 40 F CA 0.242 58.059 58.000 -0.306 0.000 1.368 40 F CB 0.320 39.241 39.000 -0.133 0.000 1.092 40 F HN -0.070 8.163 8.300 -0.113 0.000 0.612 41 P HA -0.032 3.379 4.420 -1.681 0.000 0.215 41 P C -1.381 175.712 177.300 -0.344 0.000 1.157 41 P CA 1.196 63.579 63.100 -1.196 0.000 0.869 41 P CB 0.742 31.688 31.700 -1.258 0.000 0.781 42 A N -3.580 119.115 122.820 -0.209 0.000 2.347 42 A HA 0.364 4.860 4.320 0.294 0.000 0.301 42 A C -1.915 175.691 177.584 0.036 0.000 1.163 42 A CA -2.362 49.716 52.037 0.067 0.000 0.860 42 A CB 1.713 20.741 19.000 0.047 0.000 1.367 42 A HN -0.422 7.555 8.150 -0.289 0.000 0.461 43 H N -0.966 118.197 119.070 0.153 0.000 2.871 43 H HA 0.344 5.100 4.556 0.078 -0.154 0.355 43 H C 0.422 175.732 175.328 -0.030 0.000 1.092 43 H CA 1.428 57.527 56.048 0.085 0.000 1.420 43 H CB 0.371 30.194 29.762 0.103 0.000 1.400 43 H HN 0.196 8.771 8.280 0.491 0.000 0.604 44 K N -0.652 119.760 120.400 0.020 0.000 2.532 44 K HA 0.385 4.772 4.320 -0.066 -0.106 0.265 44 K C -1.821 174.678 176.600 -0.167 0.000 0.948 44 K CA -2.681 53.561 56.287 -0.075 0.000 0.842 44 K CB 2.836 35.287 32.500 -0.082 0.000 1.392 44 K HN 0.588 8.848 8.250 0.016 0.000 0.436 45 c N 4.878 123.282 118.600 -0.326 0.000 2.485 45 c HA 0.068 4.389 4.570 -0.415 0.000 0.408 45 c C -1.097 172.856 174.090 -0.228 0.000 1.034 45 c CA -0.608 55.450 56.329 -0.452 0.000 1.267 45 c CB -2.628 39.289 42.510 -0.988 0.000 1.703 45 c HN 0.464 8.493 8.230 -0.334 0.000 0.530 46 I N 6.804 127.280 120.570 -0.156 0.000 2.575 46 I HA 0.125 4.306 4.170 -0.205 -0.134 0.285 46 I C -1.268 174.793 176.117 -0.093 0.000 1.085 46 I CA -1.073 60.127 61.300 -0.167 0.000 1.403 46 I CB -0.004 37.881 38.000 -0.192 0.000 1.409 46 I HN -0.154 7.960 8.210 -0.130 0.018 0.557 47 c N 7.130 125.627 118.600 -0.172 0.000 2.783 47 c HA 0.325 5.130 4.570 0.219 -0.105 0.312 47 c C -2.263 171.708 174.090 -0.198 0.000 1.182 47 c CA -1.562 54.784 56.329 0.027 0.000 1.432 47 c CB 3.123 45.774 42.510 0.236 0.000 1.933 47 c HN 0.889 8.823 8.230 -0.319 0.105 0.473 48 Y N 3.612 123.825 120.300 -0.145 0.000 2.595 48 Y HA 0.339 4.870 4.550 -0.298 -0.160 0.336 48 Y C -1.113 174.807 175.900 0.034 0.000 0.996 48 Y CA -2.140 55.807 58.100 -0.254 0.000 1.260 48 Y CB -0.148 37.906 38.460 -0.677 0.000 1.108 48 Y HN 0.867 9.361 8.280 0.357 0.000 0.509 49 F N 1.347 121.276 119.950 -0.034 0.000 2.404 49 F HA 0.416 4.940 4.527 -0.005 0.000 0.339 49 F C -1.647 174.150 175.800 -0.005 0.000 1.105 49 F CA -4.764 53.227 58.000 -0.016 0.000 1.087 49 F CB 0.444 39.432 39.000 -0.020 0.000 1.143 49 F HN 0.658 8.836 8.300 -0.202 0.000 0.491 50 P HA 0.111 4.710 4.420 0.101 -0.118 0.241 50 P C -0.829 176.532 177.300 0.102 0.000 1.760 50 P CA -0.610 62.559 63.100 0.115 0.000 1.081 50 P CB -2.033 29.718 31.700 0.085 0.000 1.975 51 c N 0.000 118.661 118.600 0.101 0.000 0.000 51 c HA 0.000 4.628 4.570 0.097 0.000 0.000 51 c CA 0.000 56.378 56.329 0.081 0.000 0.000 51 c CB 0.000 42.548 42.510 0.064 0.000 0.000 51 c HN 0.000 8.246 8.230 0.098 0.043 0.000