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 2ysb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEDL PLPPGWSVDW TMRGRKYYID HNTNTTHWSH PLESGPSSG 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 1.921 117.628 115.700 0.011 0.000 2.537 2 S HA 0.191 4.671 4.470 0.017 0.000 0.275 2 S C 1.157 175.768 174.600 0.018 0.000 1.272 2 S CA -0.692 57.517 58.200 0.016 0.000 1.050 2 S CB 1.448 64.659 63.200 0.017 0.000 0.961 2 S HN -0.129 8.187 8.310 0.010 0.000 0.496 3 S N 5.140 120.854 115.700 0.022 0.000 2.401 3 S HA -0.240 4.241 4.470 0.018 0.000 0.236 3 S C 0.063 174.676 174.600 0.022 0.000 1.058 3 S CA 2.195 60.408 58.200 0.023 0.000 1.151 3 S CB 0.195 63.413 63.200 0.030 0.000 1.049 3 S HN 0.451 8.776 8.310 0.025 0.000 0.432 4 G N -0.570 108.246 108.800 0.027 0.000 4.024 4 G HA2 -0.026 3.946 3.960 0.020 0.000 0.237 4 G HA3 -0.026 3.947 3.960 0.022 0.000 0.237 4 G C -1.444 173.475 174.900 0.032 0.000 3.869 4 G CA -0.232 44.883 45.100 0.025 0.000 0.560 4 G HN -0.240 8.070 8.290 0.033 0.000 0.230 5 S N 0.191 115.911 115.700 0.034 0.000 3.486 5 S HA -0.395 4.098 4.470 0.038 0.000 0.371 5 S C 0.265 174.902 174.600 0.061 0.000 1.001 5 S CA 0.859 59.084 58.200 0.041 0.000 1.164 5 S CB -0.573 62.649 63.200 0.036 0.000 0.911 5 S HN 0.125 8.452 8.310 0.028 0.000 0.472 6 S N 1.721 117.462 115.700 0.068 0.000 2.357 6 S HA -0.141 4.382 4.470 0.087 0.000 0.221 6 S C 0.552 175.229 174.600 0.129 0.000 1.031 6 S CA 1.482 59.738 58.200 0.093 0.000 0.982 6 S CB 0.628 63.883 63.200 0.092 0.000 0.853 6 S HN 0.149 8.483 8.310 0.058 0.011 0.458 7 G N -1.194 107.676 108.800 0.117 0.000 2.377 7 G HA2 0.047 4.091 3.960 0.139 0.000 0.297 7 G HA3 0.047 4.123 3.960 0.193 0.000 0.297 7 G C -1.589 173.360 174.900 0.082 0.000 1.547 7 G CA 0.156 45.338 45.100 0.138 0.000 0.833 7 G HN -0.667 7.677 8.290 0.090 0.000 0.583 8 E N 0.629 120.847 120.200 0.030 0.000 2.651 8 E HA 0.035 4.390 4.350 0.009 0.000 0.208 8 E C -0.225 176.352 176.600 -0.039 0.000 0.997 8 E CA -0.540 55.847 56.400 -0.022 0.000 1.020 8 E CB 0.502 30.155 29.700 -0.078 0.000 1.052 8 E HN 0.252 8.622 8.360 0.017 0.000 0.465 9 D N -1.487 118.934 120.400 0.036 0.000 2.739 9 D HA -0.431 4.311 4.640 0.170 0.000 0.230 9 D C -1.140 175.136 176.300 -0.041 0.000 1.167 9 D CA 0.726 54.770 54.000 0.073 0.000 0.640 9 D CB -0.538 40.325 40.800 0.106 0.000 1.045 9 D HN 0.071 8.434 8.370 0.101 0.068 0.421 10 L N -3.508 117.543 121.223 -0.286 0.000 2.517 10 L HA -0.136 4.058 4.340 -0.242 0.000 0.294 10 L C -0.958 175.835 176.870 -0.127 0.000 1.264 10 L CA -0.342 54.260 54.840 -0.397 0.000 0.839 10 L CB -0.034 41.443 42.059 -0.971 0.000 1.098 10 L HN -0.242 7.730 8.230 -0.396 0.021 0.525 11 P HA -0.031 4.401 4.420 0.020 0.000 0.259 11 P C -1.204 176.110 177.300 0.023 0.000 1.635 11 P CA -0.430 62.668 63.100 -0.004 0.000 1.199 11 P CB -1.474 30.209 31.700 -0.028 0.000 1.850 12 L N 3.546 124.813 121.223 0.074 0.000 2.573 12 L HA -0.193 4.029 4.340 -0.197 0.000 0.290 12 L C -0.624 176.189 176.870 -0.095 0.000 1.247 12 L CA -0.255 54.543 54.840 -0.071 0.000 0.876 12 L CB -0.945 41.089 42.059 -0.041 0.000 1.123 12 L HN -0.469 7.816 8.230 0.127 0.021 0.505 13 P HA 0.228 4.594 4.420 -0.090 0.000 0.273 13 P C -1.957 175.363 177.300 0.033 0.000 1.250 13 P CA -1.823 61.196 63.100 -0.134 0.000 0.793 13 P CB -0.720 30.814 31.700 -0.277 0.000 1.011 14 P HA -0.131 4.344 4.420 0.091 0.000 0.269 14 P C -0.337 177.067 177.300 0.173 0.000 1.263 14 P CA 0.686 63.845 63.100 0.098 0.000 0.813 14 P CB -1.001 30.734 31.700 0.058 0.000 0.868 15 G N 2.462 111.386 108.800 0.207 0.000 2.296 15 G HA2 -0.157 3.899 3.960 0.160 0.000 0.188 15 G HA3 -0.157 4.145 3.960 0.212 -0.215 0.188 15 G C -1.170 173.895 174.900 0.275 0.000 1.000 15 G CA -0.368 44.867 45.100 0.224 0.000 0.672 15 G HN -0.167 8.233 8.290 0.183 0.000 0.483 16 W N 0.308 121.627 121.300 0.032 0.000 2.436 16 W HA 0.801 5.609 4.660 -0.060 -0.185 0.347 16 W C -0.322 176.205 176.519 0.012 0.000 1.136 16 W CA -0.978 56.350 57.345 -0.028 0.000 1.286 16 W CB 1.650 31.032 29.460 -0.130 0.000 1.253 16 W HN -0.623 7.833 8.180 0.460 0.000 0.617 17 S N 1.613 117.399 115.700 0.143 0.000 2.603 17 S HA 0.119 4.655 4.470 0.111 0.000 0.274 17 S C -1.908 172.649 174.600 -0.072 0.000 1.168 17 S CA -0.526 57.717 58.200 0.073 0.000 0.963 17 S CB 2.234 65.508 63.200 0.122 0.000 1.078 17 S HN 0.721 9.046 8.310 0.025 0.000 0.477 18 V N 6.617 126.472 119.914 -0.099 0.000 2.644 18 V HA 0.628 4.634 4.120 -0.494 -0.183 0.295 18 V C -1.053 174.683 176.094 -0.596 0.000 1.053 18 V CA -1.643 60.424 62.300 -0.389 0.000 0.987 18 V CB 1.893 33.522 31.823 -0.323 0.000 1.006 18 V HN 0.464 8.647 8.190 -0.013 0.000 0.472 19 D N 7.604 127.411 120.400 -0.989 0.000 2.837 19 D HA 0.178 4.607 4.640 -0.351 0.000 0.220 19 D C -2.007 173.960 176.300 -0.555 0.000 1.236 19 D CA -0.250 53.349 54.000 -0.669 0.000 0.838 19 D CB 4.155 44.681 40.800 -0.456 0.000 1.647 19 D HN 0.383 7.966 8.370 -1.312 0.000 0.486 20 W N 0.958 122.276 121.300 0.029 0.000 2.361 20 W HA 0.628 5.664 4.660 0.208 -0.251 0.309 20 W C 1.091 177.748 176.519 0.230 0.000 1.122 20 W CA -1.283 56.154 57.345 0.153 0.000 1.208 20 W CB 1.950 31.460 29.460 0.083 0.000 1.246 20 W HN 0.336 8.787 8.180 0.452 0.000 0.490 21 T N 0.311 115.133 114.554 0.446 0.000 2.788 21 T HA 0.104 4.611 4.350 0.261 0.000 0.287 21 T C 1.334 176.161 174.700 0.212 0.000 1.007 21 T CA -0.876 61.389 62.100 0.275 0.000 1.005 21 T CB 1.885 70.849 68.868 0.160 0.000 1.012 21 T HN 0.341 8.859 8.240 0.464 0.000 0.530 22 M N -0.325 119.357 119.600 0.137 0.000 2.088 22 M HA -0.359 4.183 4.480 0.102 0.000 0.256 22 M C 1.853 178.210 176.300 0.094 0.000 1.071 22 M CA 2.671 58.031 55.300 0.101 0.000 1.097 22 M CB -1.406 31.234 32.600 0.067 0.000 1.315 22 M HN 0.462 8.821 8.290 0.115 0.000 0.406 23 R N -3.836 116.719 120.500 0.090 0.000 2.094 23 R HA -0.214 4.158 4.340 0.053 0.000 0.239 23 R C 0.615 176.970 176.300 0.093 0.000 1.137 23 R CA 0.874 57.018 56.100 0.074 0.000 0.943 23 R CB 0.105 30.442 30.300 0.062 0.000 0.850 23 R HN -0.023 8.300 8.270 0.089 0.000 0.433 24 G N -3.967 104.925 108.800 0.154 0.000 2.207 24 G HA2 -0.222 3.920 3.960 0.226 0.000 0.193 24 G HA3 -0.222 3.813 3.960 0.126 0.000 0.193 24 G C -0.982 174.085 174.900 0.278 0.000 1.050 24 G CA -0.688 44.528 45.100 0.194 0.000 0.780 24 G HN -0.512 7.886 8.290 0.181 0.000 0.504 25 R N 0.567 121.244 120.500 0.295 0.000 2.474 25 R HA 0.253 4.734 4.340 0.235 0.000 0.295 25 R C -1.218 175.285 176.300 0.338 0.000 0.980 25 R CA -1.593 54.679 56.100 0.287 0.000 0.934 25 R CB 2.268 32.690 30.300 0.203 0.000 1.101 25 R HN -0.622 7.814 8.270 0.276 0.000 0.469 26 K N 5.468 125.967 120.400 0.164 0.000 2.253 26 K HA 0.186 4.212 4.320 -0.713 -0.134 0.277 26 K C -1.028 175.439 176.600 -0.223 0.000 1.053 26 K CA -0.393 55.693 56.287 -0.336 0.000 0.892 26 K CB 1.156 33.401 32.500 -0.424 0.000 1.102 26 K HN 0.428 8.796 8.250 0.196 0.000 0.469 27 Y N 3.396 123.397 120.300 -0.499 0.000 2.462 27 Y HA 0.400 4.671 4.550 -0.465 0.000 0.346 27 Y C -2.484 173.056 175.900 -0.599 0.000 0.976 27 Y CA -3.384 54.413 58.100 -0.504 0.000 1.044 27 Y CB 1.788 39.974 38.460 -0.457 0.000 1.230 27 Y HN 0.184 8.168 8.280 -0.493 0.000 0.455 28 Y N -0.384 119.858 120.300 -0.096 0.000 2.330 28 Y HA 0.166 4.671 4.550 -0.268 -0.115 0.336 28 Y C -0.509 175.317 175.900 -0.123 0.000 1.036 28 Y CA -1.386 56.660 58.100 -0.090 0.000 1.125 28 Y CB 0.927 39.492 38.460 0.176 0.000 1.194 28 Y HN 0.069 8.273 8.280 -0.127 0.000 0.469 29 I N 1.768 122.226 120.570 -0.188 0.000 2.412 29 I HA 0.166 4.234 4.170 -0.345 -0.104 0.296 29 I C -1.253 174.328 176.117 -0.895 0.000 0.987 29 I CA -0.707 60.328 61.300 -0.441 0.000 1.180 29 I CB 2.368 40.108 38.000 -0.433 0.000 1.340 29 I HN 0.930 8.911 8.210 -0.175 0.123 0.455 30 D N 5.652 125.375 120.400 -1.128 0.000 2.427 30 D HA 0.311 3.775 4.640 -1.960 0.000 0.226 30 D C 0.194 176.033 176.300 -0.768 0.000 1.076 30 D CA -1.586 51.536 54.000 -1.464 0.000 0.849 30 D CB 1.276 41.159 40.800 -1.528 0.000 1.052 30 D HN 0.424 8.220 8.370 -0.785 0.103 0.515 31 H N 6.903 125.718 119.070 -0.424 0.000 2.529 31 H HA -0.036 4.406 4.556 -0.191 0.000 0.277 31 H C 1.013 176.249 175.328 -0.153 0.000 0.999 31 H CA 2.028 57.948 56.048 -0.214 0.000 1.256 31 H CB 0.738 30.420 29.762 -0.135 0.000 1.402 31 H HN 0.093 8.047 8.280 -0.543 0.000 0.566 32 N N -0.140 118.518 118.700 -0.070 0.000 2.250 32 N HA -0.105 4.648 4.740 0.021 0.000 0.181 32 N C 0.860 176.354 175.510 -0.027 0.000 1.017 32 N CA 2.455 55.501 53.050 -0.007 0.000 0.866 32 N CB 0.157 38.677 38.487 0.056 0.000 0.985 32 N HN -0.002 8.450 8.380 -0.194 -0.188 0.429 33 T N -6.731 107.773 114.554 -0.084 0.000 2.985 33 T HA 0.075 4.412 4.350 -0.022 0.000 0.254 33 T C -0.228 174.417 174.700 -0.091 0.000 1.021 33 T CA -0.494 61.573 62.100 -0.054 0.000 0.957 33 T CB 1.130 69.994 68.868 -0.007 0.000 1.047 33 T HN -0.701 7.599 8.240 -0.177 -0.167 0.511 34 N N -1.235 117.370 118.700 -0.158 0.000 2.780 34 N HA -0.323 4.382 4.740 -0.203 -0.086 0.247 34 N C -1.554 173.851 175.510 -0.176 0.000 1.076 34 N CA 1.105 54.058 53.050 -0.160 0.000 0.688 34 N CB -2.337 36.098 38.487 -0.087 0.000 0.957 34 N HN 0.270 8.432 8.380 -0.209 0.093 0.551 35 T N -5.173 109.240 114.554 -0.235 0.000 2.900 35 T HA 0.418 4.642 4.350 -0.210 0.000 0.303 35 T C -1.732 172.815 174.700 -0.253 0.000 1.142 35 T CA -1.451 60.520 62.100 -0.215 0.000 1.007 35 T CB 2.679 71.466 68.868 -0.135 0.000 1.156 35 T HN -0.457 7.588 8.240 -0.325 0.000 0.490 36 T N -0.488 113.887 114.554 -0.299 0.000 2.945 36 T HA 0.839 5.320 4.350 -0.082 -0.180 0.286 36 T C -0.259 174.232 174.700 -0.349 0.000 1.025 36 T CA -1.584 60.387 62.100 -0.214 0.000 1.039 36 T CB 2.104 70.808 68.868 -0.274 0.000 1.068 36 T HN 0.010 8.048 8.240 -0.336 0.000 0.497 37 H N 1.393 120.428 119.070 -0.057 0.000 2.934 37 H HA 0.322 4.862 4.556 -0.026 0.000 0.340 37 H C -0.305 175.119 175.328 0.159 0.000 1.008 37 H CA -0.762 55.336 56.048 0.083 0.000 1.317 37 H CB 3.467 33.419 29.762 0.316 0.000 1.670 37 H HN 0.382 8.796 8.280 0.224 0.000 0.516 38 W N 4.046 125.505 121.300 0.265 0.000 2.358 38 W HA -0.321 4.411 4.660 0.119 0.000 0.303 38 W C 0.287 176.977 176.519 0.286 0.000 1.208 38 W CA 2.205 59.660 57.345 0.184 0.000 1.274 38 W CB 0.328 29.854 29.460 0.110 0.000 1.138 38 W HN 0.445 8.710 8.180 0.141 0.000 0.515 39 S N -5.376 110.678 115.700 0.590 0.000 2.651 39 S HA 0.038 4.861 4.470 0.587 0.000 0.291 39 S C -1.075 173.793 174.600 0.448 0.000 1.141 39 S CA -1.562 56.952 58.200 0.523 0.000 1.027 39 S CB 2.144 65.535 63.200 0.318 0.000 1.043 39 S HN -0.714 7.916 8.310 0.534 0.000 0.530 40 H N 3.052 122.170 119.070 0.080 0.000 3.038 40 H HA -0.052 3.622 4.556 -1.469 0.000 0.338 40 H C 0.257 175.341 175.328 -0.406 0.000 1.041 40 H CA 1.032 56.727 56.048 -0.589 0.000 1.394 40 H CB 1.195 30.674 29.762 -0.472 0.000 1.357 40 H HN 0.412 8.929 8.280 0.396 0.000 0.600 41 P HA -0.031 4.107 4.420 -0.468 0.000 0.226 41 P C 0.173 177.230 177.300 -0.405 0.000 1.153 41 P CA 2.039 64.700 63.100 -0.733 0.000 0.777 41 P CB 0.690 31.400 31.700 -1.650 0.000 0.794 42 L N -3.044 118.070 121.223 -0.181 0.000 2.354 42 L HA -0.068 4.179 4.340 -0.156 0.000 0.212 42 L C 1.189 178.026 176.870 -0.056 0.000 1.091 42 L CA 1.287 56.078 54.840 -0.082 0.000 0.828 42 L CB -0.067 41.977 42.059 -0.025 0.000 0.973 42 L HN -0.666 7.535 8.230 0.024 0.044 0.461 43 E N -2.569 117.621 120.200 -0.018 0.000 2.017 43 E HA -0.209 4.108 4.350 -0.056 0.000 0.193 43 E C 0.629 177.222 176.600 -0.012 0.000 0.997 43 E CA 1.959 58.344 56.400 -0.025 0.000 0.804 43 E CB 0.462 30.171 29.700 0.016 0.000 0.757 43 E HN -0.331 7.966 8.360 0.055 0.096 0.448 44 S N -1.362 114.341 115.700 0.004 0.000 2.399 44 S HA -0.017 4.463 4.470 0.017 0.000 0.301 44 S C -0.309 174.289 174.600 -0.004 0.000 1.093 44 S CA -0.136 58.074 58.200 0.017 0.000 1.077 44 S CB 0.109 63.342 63.200 0.055 0.000 0.980 44 S HN -0.769 7.546 8.310 0.007 0.000 0.494 45 G N 8.304 117.099 108.800 -0.008 0.000 2.247 45 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.260 45 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.260 45 G C -1.503 173.374 174.900 -0.039 0.000 0.852 45 G CA -0.276 44.816 45.100 -0.015 0.000 1.281 45 G HN 0.037 8.325 8.290 -0.004 0.000 0.378 46 P HA -0.088 4.436 4.420 -0.126 -0.180 0.215 46 P C 0.378 177.634 177.300 -0.074 0.000 1.157 46 P CA 0.019 63.066 63.100 -0.088 0.000 0.859 46 P CB 0.976 32.625 31.700 -0.084 0.000 0.786 47 S N -2.146 113.524 115.700 -0.049 0.000 3.549 47 S HA -0.277 4.175 4.470 -0.030 0.000 0.366 47 S C -0.086 174.488 174.600 -0.043 0.000 1.012 47 S CA 0.689 58.868 58.200 -0.036 0.000 1.141 47 S CB -0.883 62.303 63.200 -0.024 0.000 0.910 47 S HN 0.305 8.589 8.310 -0.044 0.000 0.471 48 S N 0.310 115.978 115.700 -0.054 0.000 2.438 48 S HA 0.074 4.512 4.470 -0.053 0.000 0.220 48 S C 0.857 175.433 174.600 -0.040 0.000 1.045 48 S CA 1.289 59.455 58.200 -0.056 0.000 0.940 48 S CB 0.742 63.895 63.200 -0.079 0.000 0.863 48 S HN -0.067 8.200 8.310 -0.057 0.008 0.539 49 G N 0.000 108.777 108.800 -0.038 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 49 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 49 G HN 0.000 8.264 8.290 -0.044 0.000 0.925