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 1wqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTTcYcGKTI GIYWFGTKTc PSNRGYTGSc GYFLGIccYP VD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 1 G C 0.000 174.875 174.900 -0.042 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 2 T N 2.791 117.314 114.554 -0.052 0.000 3.418 2 T HA 0.040 4.430 4.350 0.066 0.000 0.239 2 T C -0.869 173.776 174.700 -0.092 0.000 0.905 2 T CA -0.469 61.618 62.100 -0.022 0.000 0.929 2 T CB -0.605 68.219 68.868 -0.073 0.000 1.121 2 T HN 0.109 8.306 8.240 -0.071 0.000 0.608 3 T N 6.180 120.657 114.554 -0.129 0.000 2.767 3 T HA 0.453 4.789 4.350 -0.226 -0.122 0.284 3 T C -0.378 174.155 174.700 -0.279 0.000 0.973 3 T CA 0.097 62.065 62.100 -0.219 0.000 0.996 3 T CB 1.732 70.464 68.868 -0.225 0.000 0.927 3 T HN -0.555 7.514 8.240 -0.101 0.109 0.456 4 c N 4.606 122.999 118.600 -0.345 0.000 2.481 4 c HA 0.439 4.875 4.570 -0.224 0.000 0.324 4 c C -1.440 172.471 174.090 -0.299 0.000 1.170 4 c CA -2.258 53.883 56.329 -0.313 0.000 1.361 4 c CB 1.523 43.772 42.510 -0.435 0.000 1.977 4 c HN 0.870 8.909 8.230 -0.320 0.000 0.459 5 Y N 1.511 121.774 120.300 -0.062 0.000 2.383 5 Y HA 0.345 5.022 4.550 -0.073 -0.171 0.344 5 Y C 0.760 176.618 175.900 -0.071 0.000 0.986 5 Y CA -0.460 57.602 58.100 -0.064 0.000 1.175 5 Y CB 0.070 38.500 38.460 -0.050 0.000 1.152 5 Y HN 0.154 8.518 8.280 0.140 0.000 0.511 6 c N 6.305 124.885 118.600 -0.034 0.000 2.227 6 c HA 0.130 4.709 4.570 0.016 0.000 0.333 6 c C 0.488 174.492 174.090 -0.143 0.000 1.145 6 c CA -0.278 55.990 56.329 -0.102 0.000 1.643 6 c CB -2.305 40.062 42.510 -0.239 0.000 2.185 6 c HN 0.545 8.701 8.230 -0.122 0.000 0.497 7 G N 7.528 116.307 108.800 -0.036 0.000 3.274 7 G HA2 -0.425 3.527 3.960 -0.014 0.000 0.313 7 G HA3 -0.425 3.499 3.960 -0.061 0.000 0.313 7 G C -0.445 174.437 174.900 -0.030 0.000 1.295 7 G CA 1.908 46.986 45.100 -0.037 0.000 1.004 7 G HN 0.313 8.611 8.290 0.013 0.000 0.614 8 K N 3.026 123.397 120.400 -0.048 0.000 2.477 8 K HA 0.279 4.583 4.320 -0.027 0.000 0.208 8 K C -0.493 176.120 176.600 0.022 0.000 1.117 8 K CA -0.251 56.023 56.287 -0.021 0.000 1.039 8 K CB 1.643 34.124 32.500 -0.031 0.000 0.937 8 K HN 0.019 8.217 8.250 -0.087 0.000 0.570 9 T N 4.778 119.293 114.554 -0.065 0.000 2.806 9 T HA 0.072 4.426 4.350 0.007 0.000 0.290 9 T C -1.610 173.075 174.700 -0.025 0.000 0.966 9 T CA 0.455 62.499 62.100 -0.093 0.000 1.060 9 T CB 1.245 69.900 68.868 -0.354 0.000 0.927 9 T HN -0.236 7.911 8.240 -0.156 0.000 0.485 10 I N 5.893 126.500 120.570 0.060 0.000 2.421 10 I HA -0.050 3.925 4.170 -0.325 0.000 0.291 10 I C -1.996 174.093 176.117 -0.046 0.000 1.089 10 I CA -0.571 60.672 61.300 -0.096 0.000 1.354 10 I CB 0.586 38.550 38.000 -0.060 0.000 1.413 10 I HN 0.654 8.920 8.210 0.094 0.000 0.513 11 G N 7.881 116.621 108.800 -0.101 0.000 2.568 11 G HA2 0.705 4.840 3.960 0.176 0.000 0.313 11 G HA3 0.705 4.762 3.960 0.161 0.000 0.313 11 G C -2.858 172.002 174.900 -0.066 0.000 1.227 11 G CA -2.091 43.044 45.100 0.058 0.000 0.979 11 G HN 0.401 8.540 8.290 -0.253 0.000 0.486 12 I N 0.660 121.210 120.570 -0.034 0.000 2.404 12 I HA 0.653 4.856 4.170 -0.170 -0.135 0.293 12 I C -2.414 173.605 176.117 -0.162 0.000 0.992 12 I CA -3.140 58.068 61.300 -0.153 0.000 1.149 12 I CB 3.344 41.220 38.000 -0.207 0.000 1.315 12 I HN 0.668 8.792 8.210 0.025 0.101 0.446 13 Y N 10.656 130.770 120.300 -0.311 0.000 2.504 13 Y HA 0.109 4.715 4.550 -0.127 -0.133 0.351 13 Y C -1.403 174.390 175.900 -0.179 0.000 0.988 13 Y CA -2.087 55.887 58.100 -0.211 0.000 1.239 13 Y CB -0.440 37.872 38.460 -0.246 0.000 1.128 13 Y HN 0.546 8.657 8.280 -0.098 0.111 0.525 14 W N 9.469 130.576 121.300 -0.323 0.000 2.416 14 W HA 0.068 4.568 4.660 -0.267 0.000 0.318 14 W C -1.353 174.880 176.519 -0.476 0.000 1.150 14 W CA -1.607 55.539 57.345 -0.332 0.000 1.392 14 W CB 0.221 29.566 29.460 -0.192 0.000 1.311 14 W HN 1.014 9.163 8.180 0.125 0.106 0.436 15 F N 5.808 125.460 119.950 -0.496 0.000 2.371 15 F HA 0.190 4.515 4.527 -0.336 0.000 0.363 15 F C 0.499 176.260 175.800 -0.066 0.000 1.122 15 F CA -0.505 57.278 58.000 -0.362 0.000 1.129 15 F CB 0.583 39.371 39.000 -0.354 0.000 1.173 15 F HN 0.180 8.361 8.300 -0.199 0.000 0.489 16 G N 6.850 115.334 108.800 -0.526 0.000 2.421 16 G HA2 -0.254 3.346 3.960 -0.600 0.000 0.188 16 G HA3 -0.254 3.541 3.960 -0.274 0.000 0.188 16 G C -1.293 173.487 174.900 -0.201 0.000 1.001 16 G CA 0.074 44.925 45.100 -0.414 0.000 0.693 16 G HN 0.552 8.562 8.290 -0.467 0.000 0.479 17 T N -0.879 113.600 114.554 -0.124 0.000 2.896 17 T HA 0.349 4.633 4.350 -0.110 0.000 0.297 17 T C -1.363 173.289 174.700 -0.080 0.000 1.108 17 T CA -2.153 59.884 62.100 -0.106 0.000 1.004 17 T CB 0.993 69.779 68.868 -0.137 0.000 1.159 17 T HN -0.778 7.407 8.240 -0.091 0.000 0.499 18 K N 2.647 122.997 120.400 -0.083 0.000 2.358 18 K HA 0.164 4.466 4.320 -0.029 0.000 0.200 18 K C -0.569 175.978 176.600 -0.089 0.000 1.030 18 K CA -0.336 55.916 56.287 -0.059 0.000 1.097 18 K CB 0.780 33.253 32.500 -0.044 0.000 0.862 18 K HN 0.239 8.433 8.250 -0.093 0.000 0.534 19 T N 2.362 116.833 114.554 -0.139 0.000 2.791 19 T HA 0.136 4.408 4.350 -0.130 0.000 0.288 19 T C -1.375 173.159 174.700 -0.276 0.000 0.999 19 T CA -0.803 61.198 62.100 -0.165 0.000 0.952 19 T CB 1.649 70.432 68.868 -0.141 0.000 0.938 19 T HN -0.387 7.704 8.240 -0.152 0.058 0.444 20 c N 7.997 126.441 118.600 -0.260 0.000 2.638 20 c HA -0.042 4.155 4.570 -0.621 0.000 0.410 20 c C -1.307 172.642 174.090 -0.234 0.000 1.404 20 c CA -1.557 54.563 56.329 -0.348 0.000 1.651 20 c CB -1.912 40.466 42.510 -0.220 0.000 2.495 20 c HN 0.594 8.715 8.230 -0.182 0.000 0.606 21 P HA -0.086 4.184 4.420 -0.251 0.000 0.256 21 P C -0.463 176.810 177.300 -0.044 0.000 1.189 21 P CA 0.257 63.211 63.100 -0.244 0.000 0.808 21 P CB 0.068 31.535 31.700 -0.389 0.000 0.793 22 S N 5.291 120.954 115.700 -0.063 0.000 2.967 22 S HA -0.058 4.404 4.470 -0.013 0.000 0.254 22 S C -0.491 174.070 174.600 -0.064 0.000 1.089 22 S CA 0.407 58.582 58.200 -0.042 0.000 1.183 22 S CB -0.779 62.395 63.200 -0.043 0.000 0.848 22 S HN 0.381 8.636 8.310 -0.092 0.000 0.477 23 N N -0.843 117.809 118.700 -0.079 0.000 2.197 23 N HA 0.137 4.837 4.740 -0.067 0.000 0.228 23 N C -0.417 175.028 175.510 -0.109 0.000 1.212 23 N CA 0.251 53.255 53.050 -0.075 0.000 0.883 23 N CB 0.176 38.632 38.487 -0.051 0.000 1.107 23 N HN -0.085 8.120 8.380 -0.079 0.128 0.519 24 R N 0.178 120.553 120.500 -0.208 0.000 2.013 24 R HA 0.158 4.373 4.340 -0.209 0.000 0.198 24 R C 0.375 176.482 176.300 -0.322 0.000 1.407 24 R CA 0.152 56.048 56.100 -0.339 0.000 1.140 24 R CB 1.617 31.456 30.300 -0.768 0.000 1.011 24 R HN -0.703 7.375 8.270 -0.215 0.063 0.472 25 G N -3.099 105.450 108.800 -0.419 0.000 2.925 25 G HA2 -0.207 3.670 3.960 -0.137 0.000 0.224 25 G HA3 -0.207 3.646 3.960 -0.177 0.000 0.224 25 G C -0.788 174.007 174.900 -0.175 0.000 1.015 25 G CA -0.206 44.758 45.100 -0.227 0.000 1.026 25 G HN -0.095 7.822 8.290 -0.622 0.000 0.608 26 Y N -0.271 120.025 120.300 -0.007 0.000 2.397 26 Y HA -0.096 4.453 4.550 -0.002 0.000 0.335 26 Y C 0.815 176.674 175.900 -0.069 0.000 1.213 26 Y CA -0.147 57.934 58.100 -0.031 0.000 1.391 26 Y CB 0.508 38.938 38.460 -0.049 0.000 1.293 26 Y HN -0.321 7.759 8.280 -0.334 0.000 0.557 27 T N 3.210 117.803 114.554 0.065 0.000 3.085 27 T HA 0.198 4.552 4.350 0.005 0.000 0.241 27 T C 0.074 174.678 174.700 -0.160 0.000 0.988 27 T CA 0.516 62.606 62.100 -0.017 0.000 1.117 27 T CB 1.192 70.087 68.868 0.046 0.000 0.978 27 T HN 0.700 8.867 8.240 0.074 0.117 0.454 28 G N 0.656 109.151 108.800 -0.509 0.000 2.569 28 G HA2 0.371 4.126 3.960 -0.341 0.000 0.300 28 G HA3 0.371 3.772 3.960 -0.930 0.000 0.300 28 G C -2.866 171.464 174.900 -0.950 0.000 1.269 28 G CA -0.703 43.947 45.100 -0.749 0.000 0.959 28 G HN -0.245 7.664 8.290 -0.636 0.000 0.478 29 S N -1.064 114.369 115.700 -0.444 0.000 2.548 29 S HA 0.897 5.447 4.470 -0.247 -0.228 0.276 29 S C -0.607 174.010 174.600 0.028 0.000 1.129 29 S CA -1.215 56.862 58.200 -0.204 0.000 0.931 29 S CB 2.755 65.867 63.200 -0.147 0.000 1.068 29 S HN -0.033 8.121 8.310 -0.259 0.000 0.480 30 c N 2.684 121.374 118.600 0.150 0.000 2.303 30 c HA 0.190 4.857 4.570 0.160 0.000 0.326 30 c C -0.067 174.131 174.090 0.181 0.000 1.285 30 c CA -0.510 55.935 56.329 0.194 0.000 1.675 30 c CB 1.781 44.450 42.510 0.266 0.000 2.289 30 c HN 0.976 9.178 8.230 0.158 0.122 0.512 31 G N 3.988 112.861 108.800 0.122 0.000 2.389 31 G HA2 -0.042 3.992 3.960 0.124 0.000 0.287 31 G HA3 -0.042 3.943 3.960 0.042 0.000 0.287 31 G C -1.436 173.531 174.900 0.112 0.000 1.126 31 G CA 0.367 45.528 45.100 0.102 0.000 1.073 31 G HN 0.361 8.705 8.290 0.091 0.000 0.429 32 Y N 5.465 125.804 120.300 0.066 0.000 2.596 32 Y HA 0.197 4.678 4.550 -0.116 0.000 0.326 32 Y C -0.204 175.735 175.900 0.064 0.000 1.167 32 Y CA -1.542 56.582 58.100 0.040 0.000 1.246 32 Y CB 3.774 42.340 38.460 0.176 0.000 1.347 32 Y HN -0.264 8.232 8.280 0.360 0.000 0.515 33 F N 2.679 122.528 119.950 -0.167 0.000 2.474 33 F HA -0.147 4.364 4.527 -0.027 0.000 0.375 33 F C -0.164 175.835 175.800 0.330 0.000 1.090 33 F CA 1.437 59.436 58.000 -0.002 0.000 1.044 33 F CB -0.970 37.941 39.000 -0.149 0.000 1.018 33 F HN 0.447 8.230 8.300 -0.861 0.000 0.560 34 L N 0.888 122.342 121.223 0.385 0.000 4.001 34 L HA -0.455 4.014 4.340 0.216 0.000 0.413 34 L C -1.576 175.541 176.870 0.412 0.000 1.185 34 L CA 0.809 55.870 54.840 0.370 0.000 0.963 34 L CB -1.151 41.195 42.059 0.478 0.000 1.976 34 L HN 0.298 8.661 8.230 0.223 0.000 0.939 35 G N -5.028 104.061 108.800 0.483 0.000 2.554 35 G HA2 0.537 4.614 3.960 0.169 0.000 0.306 35 G HA3 0.537 4.871 3.960 0.555 -0.041 0.306 35 G C -3.463 171.684 174.900 0.411 0.000 1.320 35 G CA 0.229 45.586 45.100 0.428 0.000 0.800 35 G HN -0.552 7.878 8.290 0.452 0.130 0.481 36 I N -1.591 119.170 120.570 0.319 0.000 2.534 36 I HA 0.639 5.132 4.170 0.289 -0.149 0.288 36 I C -2.424 173.863 176.117 0.284 0.000 1.077 36 I CA -1.963 59.494 61.300 0.263 0.000 1.051 36 I CB 3.351 41.414 38.000 0.105 0.000 1.234 36 I HN 0.485 8.709 8.210 0.204 0.109 0.425 37 c N 9.557 128.307 118.600 0.251 0.000 2.227 37 c HA 0.466 5.339 4.570 0.155 -0.210 0.333 37 c C 0.103 174.250 174.090 0.096 0.000 1.145 37 c CA -0.567 55.861 56.329 0.164 0.000 1.643 37 c CB -1.860 40.713 42.510 0.105 0.000 2.185 37 c HN 0.851 9.133 8.230 0.263 0.106 0.497 38 c N 7.302 125.892 118.600 -0.017 0.000 2.307 38 c HA 0.738 5.276 4.570 -0.309 -0.153 0.340 38 c C -0.572 173.423 174.090 -0.159 0.000 1.275 38 c CA -1.254 54.883 56.329 -0.319 0.000 1.811 38 c CB -0.101 41.880 42.510 -0.883 0.000 2.372 38 c HN 0.824 9.092 8.230 0.063 0.000 0.531 39 Y N 1.212 121.515 120.300 0.005 0.000 2.570 39 Y HA 0.565 5.226 4.550 0.185 0.000 0.345 39 Y C -3.008 173.038 175.900 0.244 0.000 1.014 39 Y CA -3.525 54.660 58.100 0.142 0.000 1.063 39 Y CB 0.969 39.473 38.460 0.073 0.000 1.272 39 Y HN 1.181 9.123 8.280 -0.563 0.000 0.477 40 P HA 0.361 5.193 4.420 0.385 -0.181 0.278 40 P C -0.531 176.989 177.300 0.367 0.000 1.258 40 P CA -1.527 61.792 63.100 0.366 0.000 0.811 40 P CB 1.142 32.983 31.700 0.235 0.000 1.063 41 V N 1.214 121.281 119.914 0.254 0.000 2.393 41 V HA -0.294 4.059 4.120 0.388 0.000 0.257 41 V C -0.506 175.676 176.094 0.147 0.000 1.040 41 V CA 1.101 63.538 62.300 0.230 0.000 1.097 41 V CB -1.823 30.057 31.823 0.095 0.000 1.101 41 V HN -0.103 8.198 8.190 0.185 0.000 0.479 42 D N 0.000 120.466 120.400 0.110 0.000 6.856 42 D HA 0.000 4.649 4.640 0.014 0.000 0.175 42 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 42 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 42 D HN 0.000 8.480 8.370 0.184 0.000 0.683