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 1jxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 1 T C 0.000 174.660 174.700 -0.067 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 2 T N 6.149 120.643 114.554 -0.100 0.000 2.806 2 T HA 0.669 5.090 4.350 -0.203 -0.193 0.290 2 T C -0.143 174.434 174.700 -0.205 0.000 0.966 2 T CA 0.455 62.419 62.100 -0.227 0.000 1.060 2 T CB 1.290 69.896 68.868 -0.438 0.000 0.927 2 T HN 0.197 8.390 8.240 -0.077 0.000 0.485 3 c N 6.365 124.841 118.600 -0.207 0.000 2.547 3 c HA 0.420 4.945 4.570 -0.075 0.000 0.313 3 c C -1.215 172.855 174.090 -0.034 0.000 1.191 3 c CA -0.737 55.536 56.329 -0.094 0.000 1.474 3 c CB 2.202 44.684 42.510 -0.047 0.000 2.081 3 c HN 0.661 8.748 8.230 -0.240 0.000 0.476 4 c N 2.770 121.389 118.600 0.032 0.000 2.561 4 c HA 0.496 5.133 4.570 0.112 0.000 0.319 4 c C -1.524 172.615 174.090 0.081 0.000 1.198 4 c CA -1.696 54.672 56.329 0.065 0.000 1.665 4 c CB 2.706 45.191 42.510 -0.042 0.000 2.258 4 c HN 0.636 8.785 8.230 0.009 0.086 0.493 5 P HA 0.015 4.337 4.420 -0.400 -0.142 0.231 5 P C -0.976 176.235 177.300 -0.148 0.000 1.168 5 P CA 0.872 63.827 63.100 -0.242 0.000 0.779 5 P CB 0.657 32.161 31.700 -0.326 0.000 0.844 6 S N -5.429 110.229 115.700 -0.071 0.000 2.615 6 S HA 0.177 4.762 4.470 -0.057 -0.149 0.269 6 S C -0.326 174.261 174.600 -0.022 0.000 1.161 6 S CA -1.441 56.728 58.200 -0.051 0.000 0.817 6 S CB 2.836 66.005 63.200 -0.052 0.000 1.131 6 S HN -0.710 7.535 8.310 -0.043 0.039 0.467 7 I N 1.293 121.853 120.570 -0.015 0.000 2.163 7 I HA -0.345 3.828 4.170 0.005 0.000 0.243 7 I C 1.577 177.701 176.117 0.011 0.000 1.085 7 I CA 2.740 64.041 61.300 0.001 0.000 1.347 7 I CB -1.320 36.680 38.000 -0.000 0.000 1.044 7 I HN 0.625 8.823 8.210 -0.021 0.000 0.408 8 V N 0.518 120.434 119.914 0.003 0.000 2.278 8 V HA -0.546 3.582 4.120 0.013 0.000 0.251 8 V C 1.356 177.462 176.094 0.021 0.000 1.062 8 V CA 4.628 66.933 62.300 0.009 0.000 1.038 8 V CB -0.748 31.073 31.823 -0.003 0.000 0.646 8 V HN -0.159 8.027 8.190 -0.006 0.000 0.447 9 A N -1.403 121.426 122.820 0.015 0.000 1.902 9 A HA -0.366 3.971 4.320 0.030 0.000 0.217 9 A C 1.716 179.356 177.584 0.093 0.000 1.181 9 A CA 3.236 55.295 52.037 0.037 0.000 0.623 9 A CB -0.627 18.384 19.000 0.019 0.000 0.818 9 A HN -0.558 7.580 8.150 0.002 0.013 0.443 10 R N -1.167 119.375 120.500 0.069 0.000 2.073 10 R HA -0.275 4.134 4.340 0.114 0.000 0.234 10 R C 2.159 178.555 176.300 0.161 0.000 1.134 10 R CA 2.560 58.722 56.100 0.104 0.000 0.952 10 R CB -0.387 29.942 30.300 0.049 0.000 0.850 10 R HN -0.337 7.956 8.270 0.039 0.000 0.433 11 S N 0.249 116.009 115.700 0.101 0.000 2.368 11 S HA -0.254 4.271 4.470 0.091 0.000 0.225 11 S C 2.437 177.099 174.600 0.103 0.000 1.030 11 S CA 3.857 62.111 58.200 0.089 0.000 0.999 11 S CB -0.723 62.510 63.200 0.054 0.000 0.844 11 S HN 0.109 8.463 8.310 0.073 0.000 0.459 12 N N 1.654 120.417 118.700 0.105 0.000 2.354 12 N HA -0.154 4.640 4.740 0.089 0.000 0.179 12 N C 1.575 177.180 175.510 0.158 0.000 1.021 12 N CA 2.167 55.280 53.050 0.105 0.000 0.887 12 N CB -0.589 37.932 38.487 0.057 0.000 0.974 12 N HN -0.089 8.347 8.380 0.093 0.000 0.437 13 F N 3.177 123.161 119.950 0.056 0.000 2.095 13 F HA -0.437 4.146 4.527 0.093 0.000 0.298 13 F C 0.727 176.563 175.800 0.060 0.000 1.104 13 F CA 4.187 62.228 58.000 0.069 0.000 1.232 13 F CB 0.320 39.352 39.000 0.052 0.000 0.987 13 F HN 0.247 8.743 8.300 0.327 0.000 0.475 14 N N -1.471 117.313 118.700 0.141 0.000 2.188 14 N HA -0.278 4.458 4.740 -0.007 0.000 0.184 14 N C 2.341 177.828 175.510 -0.038 0.000 1.018 14 N CA 3.144 56.215 53.050 0.035 0.000 0.858 14 N CB -0.532 38.022 38.487 0.112 0.000 0.989 14 N HN -0.102 8.448 8.380 0.284 0.000 0.426 15 V N 0.447 120.360 119.914 -0.001 0.000 2.358 15 V HA -0.348 3.765 4.120 -0.011 0.000 0.246 15 V C 2.182 178.248 176.094 -0.047 0.000 1.047 15 V CA 4.308 66.603 62.300 -0.008 0.000 1.035 15 V CB -0.101 31.739 31.823 0.029 0.000 0.658 15 V HN -0.531 7.562 8.190 0.035 0.118 0.452 16 c N 0.745 119.309 118.600 -0.061 0.000 2.413 16 c HA -0.408 4.122 4.570 -0.068 0.000 0.277 16 c C 1.477 175.451 174.090 -0.192 0.000 1.265 16 c CA 2.615 58.881 56.329 -0.106 0.000 1.752 16 c CB -2.027 40.442 42.510 -0.068 0.000 1.998 16 c HN -0.149 8.060 8.230 -0.036 0.000 0.489 17 R N -2.410 117.922 120.500 -0.279 0.000 2.236 17 R HA -0.143 4.045 4.340 -0.253 0.000 0.208 17 R C 2.891 179.113 176.300 -0.130 0.000 1.036 17 R CA 1.067 57.017 56.100 -0.250 0.000 1.001 17 R CB -1.099 29.010 30.300 -0.317 0.000 0.896 17 R HN -0.262 7.799 8.270 -0.334 0.009 0.464 18 L N 0.766 121.932 121.223 -0.095 0.000 2.043 18 L HA -0.237 4.074 4.340 -0.048 0.000 0.212 18 L C -0.362 176.477 176.870 -0.052 0.000 1.075 18 L CA 3.449 58.255 54.840 -0.057 0.000 0.752 18 L CB -2.218 39.818 42.059 -0.038 0.000 0.891 18 L HN -0.581 7.459 8.230 -0.100 0.130 0.432 19 P HA -0.012 4.383 4.420 -0.042 0.000 0.241 19 P C -0.323 176.946 177.300 -0.052 0.000 1.191 19 P CA 0.113 63.182 63.100 -0.052 0.000 0.771 19 P CB 0.428 32.094 31.700 -0.056 0.000 0.929 20 G N -1.205 107.557 108.800 -0.063 0.000 2.163 20 G HA2 -0.300 3.628 3.960 -0.053 0.000 0.213 20 G HA3 -0.300 3.634 3.960 -0.043 0.000 0.213 20 G C -0.344 174.518 174.900 -0.063 0.000 0.991 20 G CA -0.384 44.682 45.100 -0.055 0.000 0.653 20 G HN -0.113 7.937 8.290 -0.074 0.197 0.518 21 T N 4.828 119.331 114.554 -0.085 0.000 2.923 21 T HA -0.124 4.182 4.350 -0.073 0.000 0.304 21 T C -1.247 173.407 174.700 -0.077 0.000 1.044 21 T CA 0.828 62.875 62.100 -0.088 0.000 1.141 21 T CB -0.407 68.389 68.868 -0.119 0.000 1.023 21 T HN -0.387 7.796 8.240 -0.094 0.000 0.533 22 P HA -0.013 4.401 4.420 -0.011 0.000 0.266 22 P C 0.327 177.626 177.300 -0.000 0.000 1.193 22 P CA 0.329 63.420 63.100 -0.015 0.000 0.770 22 P CB 0.670 32.369 31.700 -0.002 0.000 0.836 23 E N 3.045 123.274 120.200 0.048 0.000 2.130 23 E HA -0.468 3.974 4.350 0.153 0.000 0.196 23 E C 2.113 178.821 176.600 0.180 0.000 0.998 23 E CA 3.811 60.306 56.400 0.159 0.000 0.806 23 E CB -0.295 29.551 29.700 0.244 0.000 0.738 23 E HN 0.593 8.983 8.360 0.049 0.000 0.459 24 A N -1.433 121.449 122.820 0.103 0.000 1.933 24 A HA -0.204 4.175 4.320 0.099 0.000 0.218 24 A C 1.963 179.603 177.584 0.094 0.000 1.175 24 A CA 2.936 55.026 52.037 0.089 0.000 0.628 24 A CB -0.758 18.273 19.000 0.051 0.000 0.814 24 A HN -0.432 7.765 8.150 0.078 0.000 0.444 25 L N -2.456 118.807 121.223 0.068 0.000 2.072 25 L HA -0.259 4.121 4.340 0.067 0.000 0.205 25 L C 2.385 179.322 176.870 0.112 0.000 1.079 25 L CA 2.490 57.366 54.840 0.061 0.000 0.752 25 L CB -0.273 41.787 42.059 0.003 0.000 0.906 25 L HN -0.665 7.569 8.230 0.051 0.026 0.436 26 c N -1.869 116.789 118.600 0.097 0.000 2.419 26 c HA -0.239 4.433 4.570 0.169 0.000 0.281 26 c C 2.374 176.679 174.090 0.359 0.000 1.336 26 c CA 2.867 59.285 56.329 0.148 0.000 1.770 26 c CB -2.563 39.815 42.510 -0.220 0.000 1.929 26 c HN -0.303 7.884 8.230 0.068 0.084 0.509 27 A N 0.496 123.523 122.820 0.346 0.000 1.858 27 A HA -0.239 4.260 4.320 0.298 0.000 0.216 27 A C 1.653 179.347 177.584 0.183 0.000 1.190 27 A CA 3.365 55.559 52.037 0.262 0.000 0.617 27 A CB -0.427 18.670 19.000 0.162 0.000 0.827 27 A HN 0.344 8.564 8.150 0.302 0.112 0.443 28 T N -2.507 112.142 114.554 0.159 0.000 2.915 28 T HA -0.269 4.144 4.350 0.105 0.000 0.269 28 T C 1.382 176.185 174.700 0.172 0.000 1.071 28 T CA 3.041 65.221 62.100 0.134 0.000 1.132 28 T CB -0.166 68.766 68.868 0.107 0.000 0.878 28 T HN -0.594 7.739 8.240 0.155 0.000 0.479 29 Y N 2.974 123.317 120.300 0.072 0.000 2.242 29 Y HA -0.143 4.435 4.550 0.046 0.000 0.291 29 Y C 1.346 177.292 175.900 0.076 0.000 1.137 29 Y CA 2.452 60.588 58.100 0.060 0.000 1.181 29 Y CB 0.345 38.831 38.460 0.043 0.000 0.989 29 Y HN -0.189 8.258 8.280 0.312 0.020 0.527 30 T N -5.628 108.949 114.554 0.038 0.000 3.023 30 T HA 0.028 4.286 4.350 -0.154 0.000 0.249 30 T C 1.566 176.279 174.700 0.022 0.000 1.050 30 T CA 0.667 62.764 62.100 -0.005 0.000 1.088 30 T CB 2.692 71.640 68.868 0.132 0.000 0.946 30 T HN -0.488 7.860 8.240 0.180 0.000 0.480 31 G N 2.162 111.004 108.800 0.069 0.000 2.176 31 G HA2 -0.353 3.667 3.960 0.101 0.000 0.253 31 G HA3 -0.353 3.654 3.960 0.079 0.000 0.253 31 G C 0.323 175.318 174.900 0.159 0.000 0.979 31 G CA 0.086 45.245 45.100 0.099 0.000 0.641 31 G HN -0.169 8.176 8.290 0.092 0.000 0.530 32 c N 0.033 118.699 118.600 0.110 0.000 2.705 32 c HA 0.095 4.822 4.570 0.092 -0.102 0.365 32 c C -0.182 173.889 174.090 -0.033 0.000 1.353 32 c CA 1.696 58.042 56.329 0.029 0.000 2.339 32 c CB 0.521 42.927 42.510 -0.173 0.000 2.576 32 c HN -0.583 7.663 8.230 0.121 0.057 0.716 33 I N -4.980 115.492 120.570 -0.164 0.000 2.934 33 I HA 0.609 4.697 4.170 -0.136 0.000 0.306 33 I C -1.948 174.059 176.117 -0.183 0.000 1.110 33 I CA -2.186 58.986 61.300 -0.213 0.000 1.019 33 I CB 3.457 41.194 38.000 -0.438 0.000 1.227 33 I HN 0.724 8.822 8.210 -0.187 0.000 0.434 34 I N 2.167 122.664 120.570 -0.122 0.000 2.378 34 I HA 0.765 5.063 4.170 -0.093 -0.183 0.291 34 I C -0.044 176.019 176.117 -0.090 0.000 0.992 34 I CA -2.206 59.044 61.300 -0.083 0.000 1.154 34 I CB 0.755 38.741 38.000 -0.022 0.000 1.315 34 I HN 0.124 8.273 8.210 -0.102 0.000 0.448 35 I N 4.228 124.748 120.570 -0.084 0.000 2.846 35 I HA 0.578 4.705 4.170 -0.072 0.000 0.307 35 I C -1.407 174.683 176.117 -0.044 0.000 1.053 35 I CA -3.827 57.430 61.300 -0.072 0.000 1.050 35 I CB 1.523 39.473 38.000 -0.085 0.000 1.239 35 I HN 0.459 8.624 8.210 -0.076 0.000 0.439 36 P HA -0.017 4.392 4.420 -0.018 0.000 0.224 36 P C -0.173 177.116 177.300 -0.019 0.000 1.157 36 P CA 0.956 64.043 63.100 -0.022 0.000 0.799 36 P CB 0.301 31.990 31.700 -0.018 0.000 0.809 37 G N -0.272 108.514 108.800 -0.023 0.000 2.508 37 G HA2 0.051 4.002 3.960 -0.015 0.000 0.278 37 G HA3 0.051 3.999 3.960 -0.019 0.000 0.278 37 G C -1.425 173.463 174.900 -0.020 0.000 1.389 37 G CA -1.229 43.859 45.100 -0.019 0.000 1.050 37 G HN -0.500 7.773 8.290 -0.029 0.000 0.522 38 A N -3.325 119.485 122.820 -0.015 0.000 2.469 38 A HA 0.262 4.572 4.320 -0.016 0.000 0.245 38 A C -0.939 176.638 177.584 -0.013 0.000 1.221 38 A CA 0.249 52.278 52.037 -0.014 0.000 0.946 38 A CB 1.400 20.396 19.000 -0.008 0.000 1.049 38 A HN 0.124 8.266 8.150 -0.013 0.000 0.529 39 T N 0.559 115.105 114.554 -0.014 0.000 2.881 39 T HA 0.188 4.535 4.350 -0.006 0.000 0.291 39 T C -0.721 173.974 174.700 -0.009 0.000 0.990 39 T CA -0.669 61.426 62.100 -0.009 0.000 0.976 39 T CB 1.470 70.335 68.868 -0.005 0.000 0.970 39 T HN -0.529 7.702 8.240 -0.016 0.000 0.438 40 c N 7.596 126.194 118.600 -0.004 0.000 2.637 40 c HA 0.101 4.667 4.570 -0.007 0.000 0.418 40 c C -1.169 172.939 174.090 0.031 0.000 1.319 40 c CA -1.725 54.609 56.329 0.008 0.000 1.949 40 c CB -1.437 41.082 42.510 0.016 0.000 2.639 40 c HN 0.335 8.563 8.230 -0.004 0.000 0.594 41 P HA 0.094 4.540 4.420 0.044 0.000 0.274 41 P C 0.411 177.760 177.300 0.081 0.000 1.246 41 P CA -0.637 62.506 63.100 0.071 0.000 0.795 41 P CB 1.006 32.763 31.700 0.094 0.000 1.006 42 G N -0.827 108.003 108.800 0.049 0.000 2.462 42 G HA2 -0.290 3.679 3.960 0.015 0.000 0.220 42 G HA3 -0.290 3.677 3.960 0.012 0.000 0.220 42 G C 0.188 175.087 174.900 -0.003 0.000 1.121 42 G CA 1.654 46.766 45.100 0.021 0.000 0.758 42 G HN 0.338 8.655 8.290 0.044 0.000 0.559 43 D N -3.468 116.937 120.400 0.009 0.000 2.339 43 D HA -0.127 4.429 4.640 -0.139 0.000 0.217 43 D C -1.133 174.959 176.300 -0.346 0.000 1.050 43 D CA -0.054 53.855 54.000 -0.152 0.000 0.856 43 D CB -0.941 39.825 40.800 -0.057 0.000 0.922 43 D HN 0.023 8.374 8.370 0.075 0.065 0.518 44 Y N -1.369 118.912 120.300 -0.031 0.000 2.473 44 Y HA 0.175 4.796 4.550 -0.043 -0.096 0.345 44 Y C -1.167 174.706 175.900 -0.044 0.000 0.932 44 Y CA -0.922 57.153 58.100 -0.042 0.000 1.124 44 Y CB -0.189 38.240 38.460 -0.051 0.000 1.162 44 Y HN -0.485 7.688 8.280 0.125 0.181 0.629 45 A N -0.553 122.280 122.820 0.022 0.000 2.218 45 A HA 0.038 4.373 4.320 0.025 0.000 0.209 45 A C -0.361 177.224 177.584 0.003 0.000 1.168 45 A CA 0.374 52.418 52.037 0.011 0.000 0.804 45 A CB 0.626 19.619 19.000 -0.012 0.000 0.834 45 A HN 0.217 8.344 8.150 -0.037 0.000 0.482 46 N N 0.000 118.700 118.700 -0.001 0.000 1.763 46 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 46 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 46 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 46 N HN 0.000 8.332 8.380 0.000 0.048 0.667