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 2dwv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPLE REGLPPGWER VESSEFGTYY VDHTNKRAQY RHPSGPSSG 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 2 S N 1.954 117.646 115.700 -0.015 0.000 2.566 2 S HA -0.033 4.429 4.470 -0.014 0.000 0.280 2 S C 0.849 175.443 174.600 -0.010 0.000 1.343 2 S CA -0.010 58.182 58.200 -0.013 0.000 1.036 2 S CB 0.607 63.799 63.200 -0.014 0.000 0.866 2 S HN -0.064 8.236 8.310 -0.016 0.000 0.526 3 S N 4.182 119.877 115.700 -0.009 0.000 2.593 3 S HA 0.160 4.626 4.470 -0.007 0.000 0.236 3 S C 0.358 174.954 174.600 -0.006 0.000 0.991 3 S CA -0.333 57.863 58.200 -0.007 0.000 0.963 3 S CB 0.751 63.947 63.200 -0.007 0.000 0.865 3 S HN 0.418 8.722 8.310 -0.010 0.000 0.488 4 G N 1.832 110.628 108.800 -0.006 0.000 2.485 4 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.181 4 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.181 4 G C -0.645 174.252 174.900 -0.005 0.000 0.999 4 G CA -0.066 45.031 45.100 -0.005 0.000 0.721 4 G HN -0.074 8.134 8.290 -0.008 0.078 0.486 5 S N 1.212 116.908 115.700 -0.006 0.000 2.381 5 S HA 0.191 4.658 4.470 -0.005 0.000 0.193 5 S C -0.684 173.911 174.600 -0.010 0.000 1.287 5 S CA -0.251 57.946 58.200 -0.006 0.000 1.199 5 S CB 1.449 64.647 63.200 -0.004 0.000 1.214 5 S HN -0.303 8.003 8.310 -0.007 0.000 0.444 6 S N 4.647 120.340 115.700 -0.013 0.000 2.573 6 S HA 0.063 4.521 4.470 -0.020 0.000 0.277 6 S C 0.762 175.350 174.600 -0.020 0.000 1.346 6 S CA 0.865 59.053 58.200 -0.019 0.000 1.034 6 S CB 0.723 63.909 63.200 -0.023 0.000 0.879 6 S HN -0.052 8.251 8.310 -0.011 0.000 0.528 7 G N 1.095 109.878 108.800 -0.028 0.000 2.636 7 G HA2 0.099 4.046 3.960 -0.021 0.000 0.246 7 G HA3 0.099 4.034 3.960 -0.042 0.000 0.246 7 G C -1.161 173.720 174.900 -0.031 0.000 1.216 7 G CA -1.060 44.021 45.100 -0.031 0.000 0.854 7 G HN 0.316 8.587 8.290 -0.033 0.000 0.572 8 P HA 0.057 4.480 4.420 0.006 0.000 0.235 8 P C -1.864 175.422 177.300 -0.023 0.000 1.177 8 P CA 0.519 63.619 63.100 0.001 0.000 0.785 8 P CB 0.857 32.576 31.700 0.033 0.000 0.885 9 L N -4.688 116.480 121.223 -0.092 0.000 2.469 9 L HA 0.364 4.435 4.340 -0.447 0.000 0.256 9 L C -0.714 176.019 176.870 -0.228 0.000 1.006 9 L CA -0.653 54.035 54.840 -0.252 0.000 0.832 9 L CB 3.661 45.620 42.059 -0.166 0.000 1.421 9 L HN -0.649 7.472 8.230 -0.072 0.066 0.410 10 E N -0.100 119.909 120.200 -0.318 0.000 2.641 10 E HA 0.075 4.349 4.350 -0.127 0.000 0.224 10 E C -0.228 176.283 176.600 -0.150 0.000 0.951 10 E CA -0.247 56.043 56.400 -0.184 0.000 1.102 10 E CB 0.802 30.414 29.700 -0.146 0.000 1.091 10 E HN 0.439 8.462 8.360 -0.561 0.000 0.507 11 R N -4.856 115.534 120.500 -0.183 0.000 3.606 11 R HA -0.351 3.936 4.340 -0.089 0.000 0.439 11 R C -1.119 175.143 176.300 -0.063 0.000 0.585 11 R CA 2.060 58.101 56.100 -0.099 0.000 1.521 11 R CB -2.108 28.161 30.300 -0.052 0.000 2.112 11 R HN -0.367 7.727 8.270 -0.293 0.000 0.375 12 E N 0.118 120.274 120.200 -0.072 0.000 2.416 12 E HA -0.004 4.348 4.350 0.003 0.000 0.254 12 E C 0.421 177.059 176.600 0.063 0.000 1.241 12 E CA 0.132 56.526 56.400 -0.010 0.000 0.969 12 E CB 0.628 30.317 29.700 -0.019 0.000 0.999 12 E HN -0.139 8.013 8.360 -0.112 0.140 0.481 13 G N -1.467 107.384 108.800 0.085 0.000 2.599 13 G HA2 0.041 4.097 3.960 0.159 0.000 0.264 13 G HA3 0.041 4.056 3.960 0.091 0.000 0.264 13 G C -0.721 174.271 174.900 0.154 0.000 1.200 13 G CA -0.590 44.586 45.100 0.127 0.000 0.896 13 G HN -0.073 8.249 8.290 0.054 0.000 0.536 14 L N 0.786 122.085 121.223 0.126 0.000 2.456 14 L HA 0.174 4.457 4.340 -0.095 0.000 0.257 14 L C -0.924 175.965 176.870 0.032 0.000 1.162 14 L CA -1.809 53.039 54.840 0.013 0.000 0.808 14 L CB -0.156 41.932 42.059 0.049 0.000 1.136 14 L HN 0.086 8.399 8.230 0.138 0.000 0.466 15 P HA 0.282 4.719 4.420 0.029 0.000 0.272 15 P C -2.089 175.293 177.300 0.136 0.000 1.240 15 P CA -1.795 61.331 63.100 0.044 0.000 0.791 15 P CB -0.652 31.047 31.700 -0.001 0.000 0.978 16 P HA -0.121 4.350 4.420 0.085 0.000 0.269 16 P C -0.182 177.190 177.300 0.120 0.000 1.263 16 P CA 0.728 63.883 63.100 0.092 0.000 0.813 16 P CB -0.976 30.757 31.700 0.054 0.000 0.868 17 G N 2.622 111.492 108.800 0.117 0.000 2.421 17 G HA2 -0.146 3.796 3.960 -0.031 0.000 0.188 17 G HA3 -0.146 3.855 3.960 0.068 0.000 0.188 17 G C -1.321 173.617 174.900 0.063 0.000 1.001 17 G CA -0.406 44.730 45.100 0.060 0.000 0.693 17 G HN -0.168 8.188 8.290 0.110 0.000 0.479 18 W N -0.333 120.988 121.300 0.034 0.000 2.438 18 W HA 0.376 5.204 4.660 0.077 -0.122 0.324 18 W C -0.520 176.036 176.519 0.062 0.000 1.119 18 W CA -0.034 57.337 57.345 0.043 0.000 1.221 18 W CB 1.107 30.550 29.460 -0.027 0.000 1.253 18 W HN -0.395 8.016 8.180 0.384 0.000 0.555 19 E N 2.589 122.933 120.200 0.239 0.000 2.266 19 E HA 0.383 4.829 4.350 0.160 0.000 0.268 19 E C -1.967 174.745 176.600 0.188 0.000 0.879 19 E CA -1.803 54.697 56.400 0.167 0.000 0.762 19 E CB 4.043 33.796 29.700 0.088 0.000 1.199 19 E HN -0.044 8.405 8.360 0.149 0.000 0.422 20 R N 4.995 125.569 120.500 0.123 0.000 2.346 20 R HA 0.416 4.870 4.340 -0.027 -0.130 0.311 20 R C -0.749 175.448 176.300 -0.171 0.000 0.983 20 R CA -0.761 55.340 56.100 0.002 0.000 0.880 20 R CB 1.465 31.813 30.300 0.081 0.000 1.100 20 R HN 0.338 8.672 8.270 0.106 0.000 0.453 21 V N 6.540 126.202 119.914 -0.420 0.000 2.513 21 V HA 0.333 4.281 4.120 -0.286 0.000 0.299 21 V C -1.783 174.063 176.094 -0.413 0.000 1.035 21 V CA -1.064 60.935 62.300 -0.500 0.000 0.889 21 V CB 2.621 33.853 31.823 -0.986 0.000 0.988 21 V HN 0.913 8.758 8.190 -0.575 0.000 0.440 22 E N 4.781 124.858 120.200 -0.205 0.000 2.256 22 E HA 0.732 5.198 4.350 -0.093 -0.172 0.268 22 E C -1.351 175.231 176.600 -0.029 0.000 0.877 22 E CA -1.558 54.784 56.400 -0.097 0.000 0.757 22 E CB 2.435 32.098 29.700 -0.063 0.000 1.183 22 E HN 0.250 8.516 8.360 -0.156 0.000 0.418 23 S N 2.673 118.384 115.700 0.018 0.000 2.656 23 S HA 0.314 4.775 4.470 -0.015 0.000 0.273 23 S C -0.393 174.192 174.600 -0.025 0.000 1.168 23 S CA -1.587 56.615 58.200 0.004 0.000 0.817 23 S CB 2.287 65.503 63.200 0.027 0.000 1.146 23 S HN 0.693 8.913 8.310 0.040 0.113 0.475 24 S N 0.742 116.395 115.700 -0.079 0.000 2.458 24 S HA -0.072 4.371 4.470 -0.046 0.000 0.223 24 S C 0.565 175.083 174.600 -0.137 0.000 1.019 24 S CA 2.846 60.996 58.200 -0.083 0.000 0.937 24 S CB 0.150 63.303 63.200 -0.078 0.000 0.788 24 S HN 0.397 8.651 8.310 -0.094 0.000 0.511 25 E N 0.886 120.905 120.200 -0.302 0.000 2.076 25 E HA -0.052 4.149 4.350 -0.248 0.000 0.190 25 E C 0.788 177.206 176.600 -0.303 0.000 0.979 25 E CA 1.471 57.609 56.400 -0.435 0.000 0.807 25 E CB -0.200 28.995 29.700 -0.840 0.000 0.761 25 E HN -0.073 8.070 8.360 -0.361 0.000 0.454 26 F N -4.430 115.571 119.950 0.085 0.000 2.656 26 F HA 0.242 4.818 4.527 0.081 0.000 0.291 26 F C 0.611 176.482 175.800 0.117 0.000 1.122 26 F CA -0.523 57.550 58.000 0.122 0.000 1.427 26 F CB 0.988 40.125 39.000 0.229 0.000 1.125 26 F HN -0.371 7.642 8.300 -0.479 0.000 0.583 27 G N -0.687 108.240 108.800 0.212 0.000 4.257 27 G HA2 -0.340 3.733 3.960 0.069 0.000 0.270 27 G HA3 -0.340 3.693 3.960 0.121 0.000 0.270 27 G C -1.556 173.419 174.900 0.125 0.000 1.717 27 G CA 0.240 45.418 45.100 0.130 0.000 1.170 27 G HN -0.337 7.941 8.290 0.134 0.092 0.642 28 T N 4.692 119.335 114.554 0.149 0.000 3.105 28 T HA 0.842 5.334 4.350 -0.072 -0.185 0.321 28 T C -1.494 173.238 174.700 0.054 0.000 1.135 28 T CA -0.277 61.826 62.100 0.006 0.000 1.053 28 T CB 2.817 71.642 68.868 -0.072 0.000 1.133 28 T HN -0.475 7.885 8.240 0.199 0.000 0.463 29 Y N 2.128 122.331 120.300 -0.162 0.000 2.669 29 Y HA 0.345 4.796 4.550 -0.164 0.000 0.335 29 Y C -3.507 172.119 175.900 -0.458 0.000 1.116 29 Y CA -2.296 55.676 58.100 -0.212 0.000 1.081 29 Y CB 1.705 40.123 38.460 -0.070 0.000 1.297 29 Y HN 0.582 8.539 8.280 -0.537 0.000 0.484 30 Y N -4.155 116.315 120.300 0.284 0.000 2.499 30 Y HA 0.682 5.470 4.550 0.125 -0.162 0.347 30 Y C -0.707 175.345 175.900 0.254 0.000 0.987 30 Y CA -1.860 56.387 58.100 0.245 0.000 1.044 30 Y CB 3.285 41.939 38.460 0.324 0.000 1.245 30 Y HN 0.501 9.022 8.280 0.402 0.000 0.461 31 V N 0.453 120.500 119.914 0.221 0.000 2.628 31 V HA 0.499 4.734 4.120 -0.079 -0.162 0.306 31 V C -1.482 174.203 176.094 -0.682 0.000 1.045 31 V CA -1.390 60.840 62.300 -0.116 0.000 0.905 31 V CB 2.785 34.542 31.823 -0.109 0.000 0.997 31 V HN 0.757 9.091 8.190 0.240 0.000 0.436 32 D N 3.541 123.396 120.400 -0.909 0.000 2.427 32 D HA 0.272 3.583 4.640 -2.215 0.000 0.226 32 D C -0.174 175.743 176.300 -0.637 0.000 1.076 32 D CA -1.325 51.901 54.000 -1.289 0.000 0.849 32 D CB 1.667 41.934 40.800 -0.888 0.000 1.052 32 D HN 0.406 8.457 8.370 -0.532 0.000 0.515 33 H N 6.845 125.581 119.070 -0.556 0.000 2.462 33 H HA -0.088 4.326 4.556 -0.236 0.000 0.292 33 H C 1.182 176.385 175.328 -0.209 0.000 1.049 33 H CA 2.827 58.700 56.048 -0.292 0.000 1.334 33 H CB 0.486 30.115 29.762 -0.222 0.000 1.404 33 H HN 0.468 8.424 8.280 -0.540 0.000 0.544 34 T N -0.482 114.011 114.554 -0.101 0.000 2.867 34 T HA -0.179 4.167 4.350 -0.007 0.000 0.268 34 T C 0.324 174.998 174.700 -0.044 0.000 1.057 34 T CA 3.884 65.961 62.100 -0.038 0.000 1.136 34 T CB 0.100 68.972 68.868 0.006 0.000 0.874 34 T HN -0.091 8.203 8.240 -0.213 -0.182 0.466 35 N N -2.848 115.799 118.700 -0.089 0.000 2.159 35 N HA 0.079 4.794 4.740 -0.042 0.000 0.217 35 N C -1.389 174.059 175.510 -0.104 0.000 1.223 35 N CA -0.099 52.910 53.050 -0.068 0.000 0.896 35 N CB 0.901 39.368 38.487 -0.033 0.000 1.064 35 N HN -0.286 8.140 8.380 -0.158 -0.140 0.518 36 K N -3.432 116.871 120.400 -0.162 0.000 3.257 36 K HA -0.399 3.834 4.320 -0.271 -0.076 0.270 36 K C -1.095 175.403 176.600 -0.169 0.000 0.984 36 K CA 1.157 57.330 56.287 -0.189 0.000 0.739 36 K CB -3.221 29.197 32.500 -0.138 0.000 1.351 36 K HN -0.115 7.915 8.250 -0.191 0.106 0.463 37 R N -2.089 118.298 120.500 -0.188 0.000 2.912 37 R HA 0.277 4.535 4.340 -0.136 0.000 0.262 37 R C -2.179 174.027 176.300 -0.157 0.000 1.057 37 R CA -2.032 53.981 56.100 -0.145 0.000 0.981 37 R CB 3.721 33.970 30.300 -0.085 0.000 1.201 37 R HN -0.596 7.526 8.270 -0.246 0.000 0.484 38 A N 0.319 123.052 122.820 -0.145 0.000 2.374 38 A HA 1.000 5.473 4.320 -0.034 -0.174 0.317 38 A C -1.445 176.042 177.584 -0.161 0.000 1.094 38 A CA -1.533 50.416 52.037 -0.147 0.000 0.765 38 A CB 2.959 21.766 19.000 -0.322 0.000 1.268 38 A HN 0.191 8.247 8.150 -0.156 0.000 0.438 39 Q N 0.008 119.753 119.800 -0.091 0.000 2.648 39 Q HA 0.360 4.533 4.340 -0.277 0.000 0.300 39 Q C -1.707 174.254 176.000 -0.065 0.000 0.954 39 Q CA -0.905 54.842 55.803 -0.093 0.000 0.757 39 Q CB 2.477 31.310 28.738 0.158 0.000 1.482 39 Q HN 0.668 8.985 8.270 0.078 0.000 0.437 40 Y N -2.406 118.066 120.300 0.287 0.000 2.445 40 Y HA 0.149 4.912 4.550 0.355 0.000 0.247 40 Y C -0.508 175.651 175.900 0.431 0.000 1.129 40 Y CA -0.469 57.826 58.100 0.325 0.000 1.251 40 Y CB 0.843 39.412 38.460 0.182 0.000 1.176 40 Y HN 0.428 8.858 8.280 0.250 0.000 0.522 41 R N -3.838 116.917 120.500 0.425 0.000 2.691 41 R HA 0.096 4.600 4.340 0.273 0.000 0.259 41 R C -0.786 175.458 176.300 -0.094 0.000 1.048 41 R CA -1.503 54.729 56.100 0.220 0.000 1.086 41 R CB 2.036 32.404 30.300 0.113 0.000 1.166 41 R HN -0.856 7.616 8.270 0.337 0.000 0.526 42 H N 1.224 120.072 119.070 -0.370 0.000 2.629 42 H HA 0.170 3.969 4.556 -1.262 0.000 0.357 42 H C -1.103 173.864 175.328 -0.600 0.000 1.121 42 H CA -0.604 55.029 56.048 -0.692 0.000 1.406 42 H CB 0.608 30.092 29.762 -0.463 0.000 1.456 42 H HN -0.308 7.983 8.280 0.018 0.000 0.579 43 P HA 0.138 4.044 4.420 -0.855 0.000 0.274 43 P C -1.743 175.219 177.300 -0.564 0.000 1.256 43 P CA -0.277 62.190 63.100 -1.055 0.000 0.795 43 P CB 0.573 30.943 31.700 -2.216 0.000 1.038 44 S N -0.600 114.853 115.700 -0.412 0.000 2.689 44 S HA 0.132 4.477 4.470 -0.208 0.000 0.274 44 S C -0.304 174.206 174.600 -0.150 0.000 1.176 44 S CA -0.450 57.617 58.200 -0.222 0.000 1.014 44 S CB 1.861 64.975 63.200 -0.144 0.000 1.071 44 S HN -0.009 8.050 8.310 -0.419 0.000 0.478 45 G N 2.358 111.090 108.800 -0.114 0.000 2.680 45 G HA2 0.379 4.317 3.960 -0.037 0.000 0.290 45 G HA3 0.379 4.315 3.960 -0.042 0.000 0.290 45 G C -1.880 172.998 174.900 -0.037 0.000 1.355 45 G CA -0.615 44.452 45.100 -0.055 0.000 0.903 45 G HN -0.034 8.182 8.290 -0.123 0.000 0.474 46 P HA 0.275 4.685 4.420 -0.017 0.000 0.238 46 P C -1.066 176.230 177.300 -0.008 0.000 1.794 46 P CA -0.302 62.791 63.100 -0.012 0.000 1.088 46 P CB -0.596 31.101 31.700 -0.005 0.000 1.923 47 S N 2.302 117.995 115.700 -0.012 0.000 2.420 47 S HA -0.232 4.237 4.470 -0.002 0.000 0.237 47 S C 0.029 174.627 174.600 -0.002 0.000 1.023 47 S CA 1.696 59.892 58.200 -0.006 0.000 0.991 47 S CB 0.277 63.470 63.200 -0.011 0.000 0.792 47 S HN 0.112 8.409 8.310 -0.021 0.000 0.488 48 S N -0.194 115.503 115.700 -0.004 0.000 2.521 48 S HA 0.135 4.605 4.470 -0.000 0.000 0.295 48 S C -1.256 173.342 174.600 -0.002 0.000 1.098 48 S CA 0.026 58.225 58.200 -0.002 0.000 0.999 48 S CB 1.812 65.010 63.200 -0.003 0.000 1.034 48 S HN -0.330 7.949 8.310 -0.007 0.027 0.483 49 G N 0.000 108.800 108.800 -0.000 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 49 G CA 0.000 45.100 45.100 0.000 0.000 0.502 49 G HN 0.000 8.290 8.290 0.001 0.000 0.925