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 2jtb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcKGFGDScT PGKNEccPNY AcSSKHKWcK VYL 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 3.977 3.960 0.028 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 c N 0.063 118.686 118.600 0.039 0.000 2.411 2 c HA 0.481 5.073 4.570 0.037 0.000 0.358 2 c C -0.136 173.978 174.090 0.039 0.000 1.349 2 c CA -2.395 53.961 56.329 0.045 0.000 2.326 2 c CB 1.107 43.658 42.510 0.069 0.000 2.166 2 c HN 0.197 8.454 8.230 0.044 0.000 0.609 3 K N 0.524 120.944 120.400 0.032 0.000 2.520 3 K HA 0.189 4.507 4.320 -0.004 0.000 0.256 3 K C 0.293 176.875 176.600 -0.029 0.000 1.033 3 K CA -0.389 55.896 56.287 -0.004 0.000 1.007 3 K CB 1.691 34.177 32.500 -0.023 0.000 1.330 3 K HN 0.172 8.447 8.250 0.042 0.000 0.507 4 G N -0.451 108.274 108.800 -0.124 0.000 2.710 4 G HA2 0.336 4.134 3.960 -0.270 0.000 0.198 4 G HA3 0.336 4.223 3.960 -0.122 0.000 0.198 4 G C -1.607 172.936 174.900 -0.594 0.000 1.797 4 G CA 0.015 44.948 45.100 -0.277 0.000 0.759 4 G HN -0.614 7.809 8.290 -0.109 -0.198 0.808 5 F N 1.477 121.157 119.950 -0.451 0.000 2.520 5 F HA 0.073 4.338 4.527 -0.437 0.000 0.322 5 F C 0.029 175.756 175.800 -0.122 0.000 1.103 5 F CA -0.818 56.979 58.000 -0.338 0.000 0.926 5 F CB 2.864 41.731 39.000 -0.221 0.000 1.154 5 F HN -0.545 7.739 8.300 -0.035 -0.005 0.453 6 G N 5.048 113.377 108.800 -0.786 0.000 2.153 6 G HA2 -0.485 3.181 3.960 -0.491 0.000 0.252 6 G HA3 -0.485 3.260 3.960 -0.359 0.000 0.252 6 G C -1.731 173.064 174.900 -0.175 0.000 0.994 6 G CA 0.257 45.086 45.100 -0.452 0.000 0.698 6 G HN 0.766 8.298 8.290 -1.078 0.112 0.521 7 D N -1.267 119.053 120.400 -0.135 0.000 2.294 7 D HA 0.081 4.688 4.640 -0.055 0.000 0.250 7 D C -0.663 175.626 176.300 -0.019 0.000 1.058 7 D CA -0.377 53.584 54.000 -0.065 0.000 0.950 7 D CB 1.825 42.583 40.800 -0.071 0.000 1.158 7 D HN -0.625 7.584 8.370 -0.191 0.046 0.453 8 S N 1.369 117.064 115.700 -0.007 0.000 2.701 8 S HA 0.252 4.938 4.470 0.048 -0.186 0.317 8 S C -0.659 173.944 174.600 0.005 0.000 1.149 8 S CA -0.129 58.081 58.200 0.017 0.000 1.052 8 S CB -0.422 62.784 63.200 0.010 0.000 1.257 8 S HN 0.141 8.441 8.310 -0.016 0.000 0.532 9 c N 4.593 123.191 118.600 -0.004 0.000 2.435 9 c HA 0.545 5.263 4.570 -0.009 -0.153 0.333 9 c C -1.092 172.982 174.090 -0.027 0.000 1.202 9 c CA -3.405 52.913 56.329 -0.017 0.000 1.830 9 c CB 2.856 45.350 42.510 -0.026 0.000 2.326 9 c HN -0.339 7.891 8.230 0.000 0.000 0.507 10 T N 3.941 118.483 114.554 -0.021 0.000 2.767 10 T HA 0.300 4.632 4.350 -0.029 0.000 0.288 10 T C -1.395 173.283 174.700 -0.038 0.000 0.963 10 T CA -1.699 60.385 62.100 -0.026 0.000 1.019 10 T CB 0.486 69.346 68.868 -0.013 0.000 0.923 10 T HN -0.401 7.972 8.240 -0.013 -0.141 0.468 11 P HA -0.028 4.356 4.420 -0.060 0.000 0.276 11 P C 0.287 177.564 177.300 -0.039 0.000 1.243 11 P CA 0.340 63.405 63.100 -0.060 0.000 0.768 11 P CB 0.356 32.005 31.700 -0.085 0.000 0.856 12 G N 3.595 112.376 108.800 -0.031 0.000 2.279 12 G HA2 -0.237 3.710 3.960 -0.022 0.000 0.223 12 G HA3 -0.237 3.710 3.960 -0.023 0.000 0.223 12 G C 0.073 174.964 174.900 -0.015 0.000 1.015 12 G CA 0.278 45.365 45.100 -0.022 0.000 0.621 12 G HN 0.428 8.700 8.290 -0.030 0.000 0.506 13 K N 0.332 120.723 120.400 -0.014 0.000 2.367 13 K HA 0.007 4.323 4.320 -0.006 0.000 0.194 13 K C -0.508 176.091 176.600 -0.002 0.000 1.027 13 K CA -0.479 55.803 56.287 -0.007 0.000 1.075 13 K CB 0.691 33.187 32.500 -0.007 0.000 0.845 13 K HN -0.518 7.630 8.250 -0.018 0.091 0.529 14 N N -2.860 115.839 118.700 -0.002 0.000 2.696 14 N HA -0.298 4.450 4.740 0.013 0.000 0.256 14 N C -0.561 174.959 175.510 0.016 0.000 1.031 14 N CA 1.089 54.144 53.050 0.009 0.000 0.730 14 N CB -1.473 37.020 38.487 0.009 0.000 0.894 14 N HN -0.062 8.266 8.380 -0.008 0.047 0.544 15 E N -2.206 118.001 120.200 0.012 0.000 2.158 15 E HA -0.080 4.279 4.350 0.014 0.000 0.191 15 E C -0.115 176.501 176.600 0.028 0.000 0.982 15 E CA 1.908 58.317 56.400 0.014 0.000 0.823 15 E CB 1.083 30.786 29.700 0.004 0.000 0.766 15 E HN -0.036 8.327 8.360 0.005 0.000 0.468 16 c N -2.984 115.640 118.600 0.040 0.000 2.480 16 c HA 0.019 4.695 4.570 0.048 -0.078 0.358 16 c C 0.547 174.712 174.090 0.124 0.000 1.309 16 c CA 0.119 56.492 56.329 0.073 0.000 2.465 16 c CB 0.049 42.611 42.510 0.086 0.000 2.379 16 c HN -0.270 7.979 8.230 0.033 0.000 0.642 17 c N 3.777 122.491 118.600 0.191 0.000 2.705 17 c HA 0.096 4.740 4.570 0.124 0.000 0.365 17 c C -0.172 174.031 174.090 0.188 0.000 1.353 17 c CA -0.315 56.129 56.329 0.191 0.000 2.339 17 c CB -0.427 42.233 42.510 0.250 0.000 2.576 17 c HN 0.343 8.695 8.230 0.203 0.000 0.716 18 P HA 0.010 4.461 4.420 0.051 0.000 0.237 18 P C -1.927 175.389 177.300 0.027 0.000 1.723 18 P CA 0.326 63.458 63.100 0.054 0.000 0.882 18 P CB -1.987 29.726 31.700 0.022 0.000 1.810 19 N N -2.383 116.345 118.700 0.046 0.000 2.110 19 N HA 0.185 4.928 4.740 0.006 0.000 0.230 19 N C -1.632 173.650 175.510 -0.379 0.000 1.353 19 N CA 0.348 53.319 53.050 -0.132 0.000 0.807 19 N CB 2.692 41.019 38.487 -0.267 0.000 1.244 19 N HN -0.008 8.363 8.380 0.170 0.111 0.504 20 Y N -2.281 118.180 120.300 0.268 0.000 2.644 20 Y HA 0.145 4.947 4.550 0.351 -0.042 0.338 20 Y C -1.706 174.314 175.900 0.200 0.000 1.119 20 Y CA -0.722 57.542 58.100 0.274 0.000 1.060 20 Y CB 4.153 42.725 38.460 0.188 0.000 1.294 20 Y HN -0.883 7.540 8.280 0.239 0.000 0.472 21 A N 0.744 123.771 122.820 0.344 0.000 2.291 21 A HA 0.406 4.797 4.320 0.118 0.000 0.311 21 A C -1.140 176.460 177.584 0.026 0.000 1.224 21 A CA -1.628 50.502 52.037 0.156 0.000 0.821 21 A CB 1.291 20.389 19.000 0.164 0.000 1.172 21 A HN 1.057 9.341 8.150 0.411 0.112 0.494 22 c N 5.543 124.123 118.600 -0.033 0.000 2.648 22 c HA -0.025 4.563 4.570 -0.186 -0.129 0.415 22 c C 0.573 174.483 174.090 -0.302 0.000 1.366 22 c CA 0.040 56.274 56.329 -0.158 0.000 1.756 22 c CB -1.932 40.520 42.510 -0.097 0.000 2.549 22 c HN 0.664 8.895 8.230 0.003 0.000 0.597 23 S N 5.426 120.759 115.700 -0.611 0.000 2.601 23 S HA 0.190 4.322 4.470 -0.563 0.000 0.271 23 S C 0.750 175.031 174.600 -0.532 0.000 1.305 23 S CA -0.262 57.448 58.200 -0.816 0.000 1.022 23 S CB 1.698 63.652 63.200 -2.076 0.000 0.940 23 S HN 0.758 8.622 8.310 -0.745 0.000 0.525 24 S N 3.318 118.795 115.700 -0.373 0.000 2.524 24 S HA 0.169 4.538 4.470 -0.168 0.000 0.215 24 S C 0.851 175.365 174.600 -0.144 0.000 0.986 24 S CA 0.984 59.064 58.200 -0.199 0.000 0.911 24 S CB 0.042 63.163 63.200 -0.131 0.000 0.805 24 S HN 0.390 8.481 8.310 -0.365 0.000 0.501 25 K N 1.927 122.222 120.400 -0.175 0.000 1.991 25 K HA -0.181 4.131 4.320 -0.014 0.000 0.207 25 K C 0.741 177.397 176.600 0.092 0.000 1.045 25 K CA 2.491 58.785 56.287 0.012 0.000 0.937 25 K CB 0.443 33.061 32.500 0.197 0.000 0.720 25 K HN -0.587 7.396 8.250 -0.368 0.047 0.438 26 H N -4.194 115.031 119.070 0.258 0.000 2.785 26 H HA 0.083 4.747 4.556 0.180 0.000 0.268 26 H C -1.883 173.572 175.328 0.212 0.000 1.153 26 H CA -1.068 55.166 56.048 0.309 0.000 1.111 26 H CB 0.508 30.572 29.762 0.503 0.000 1.633 26 H HN -0.452 8.016 8.280 0.312 0.000 0.576 27 K N -2.641 117.840 120.400 0.136 0.000 3.244 27 K HA -0.380 4.055 4.320 -0.105 -0.177 0.270 27 K C -1.989 174.657 176.600 0.078 0.000 1.016 27 K CA 0.603 56.901 56.287 0.018 0.000 0.754 27 K CB -1.269 31.269 32.500 0.064 0.000 1.326 27 K HN -0.111 8.077 8.250 -0.008 0.057 0.465 28 W N -4.946 116.337 121.300 -0.027 0.000 2.719 28 W HA 0.868 5.662 4.660 -0.115 -0.203 0.352 28 W C -1.535 174.902 176.519 -0.135 0.000 1.085 28 W CA -3.399 53.881 57.345 -0.108 0.000 1.187 28 W CB 1.564 30.939 29.460 -0.142 0.000 1.417 28 W HN -0.704 7.258 8.180 -0.363 0.000 0.557 29 c N 3.287 121.906 118.600 0.032 0.000 2.401 29 c HA 0.272 4.777 4.570 -0.107 0.000 0.365 29 c C -1.405 172.634 174.090 -0.084 0.000 1.250 29 c CA -1.067 55.214 56.329 -0.080 0.000 2.131 29 c CB -0.122 42.308 42.510 -0.133 0.000 2.445 29 c HN 0.559 8.898 8.230 0.055 -0.076 0.550 30 K N 4.729 125.172 120.400 0.072 0.000 2.548 30 K HA 0.462 4.808 4.320 0.042 0.000 0.282 30 K C -2.301 174.664 176.600 0.607 0.000 1.006 30 K CA -1.611 54.849 56.287 0.289 0.000 0.892 30 K CB 2.879 35.616 32.500 0.396 0.000 1.499 30 K HN -0.243 8.075 8.250 0.112 0.000 0.433 31 V N -5.133 115.201 119.914 0.701 0.000 3.237 31 V HA -0.065 4.267 4.120 0.352 0.000 0.305 31 V C -0.580 175.605 176.094 0.152 0.000 1.096 31 V CA 0.272 62.765 62.300 0.323 0.000 1.130 31 V CB 0.797 32.671 31.823 0.084 0.000 1.048 31 V HN 0.068 8.796 8.190 0.897 0.000 0.484 32 Y N -2.880 117.491 120.300 0.118 0.000 2.532 32 Y HA 0.153 4.758 4.550 0.091 0.000 0.283 32 Y C -0.790 175.144 175.900 0.056 0.000 1.181 32 Y CA -2.405 55.739 58.100 0.074 0.000 1.256 32 Y CB -0.031 38.446 38.460 0.028 0.000 1.112 32 Y HN 0.121 7.920 8.280 -0.801 0.000 0.521 33 L N 0.000 121.118 121.223 -0.175 0.000 2.949 33 L HA 0.000 4.345 4.340 0.009 0.000 0.249 33 L CA 0.000 54.797 54.840 -0.073 0.000 0.813 33 L CB 0.000 41.955 42.059 -0.174 0.000 0.961 33 L HN 0.000 7.984 8.230 -0.278 0.079 0.502