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 1kio_3_A DATA FIRST_RESID 1 DATA SEQUENCE EVTcEPGTTF KDKcNTcRcG SDGKSAAcTR MAcPQ 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 E HA 0.000 4.341 4.350 -0.014 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 V N 1.178 121.104 119.914 0.020 0.000 2.236 2 V HA -0.305 3.842 4.120 0.045 0.000 0.255 2 V C 0.298 176.432 176.094 0.067 0.000 1.068 2 V CA 3.151 65.482 62.300 0.051 0.000 1.044 2 V CB 0.542 32.413 31.823 0.080 0.000 0.653 2 V HN -0.159 8.041 8.190 0.017 0.000 0.448 3 T N -3.995 110.591 114.554 0.052 0.000 5.267 3 T HA -0.051 4.308 4.350 0.014 0.000 0.329 3 T C -1.543 173.020 174.700 -0.228 0.000 0.890 3 T CA 0.246 62.370 62.100 0.040 0.000 0.492 3 T CB -1.430 67.580 68.868 0.237 0.000 0.603 3 T HN 0.178 8.430 8.240 0.021 0.000 0.299 4 c N -2.697 115.719 118.600 -0.306 0.000 3.167 4 c HA 0.350 4.591 4.570 -0.548 0.000 0.348 4 c C -2.042 171.875 174.090 -0.289 0.000 1.394 4 c CA -2.081 53.906 56.329 -0.571 0.000 1.204 4 c CB 0.881 42.547 42.510 -1.406 0.000 1.467 4 c HN -0.383 7.755 8.230 -0.153 0.000 0.446 5 E N 0.321 120.364 120.200 -0.261 0.000 2.222 5 E HA 0.287 4.576 4.350 -0.103 0.000 0.272 5 E C -2.326 174.220 176.600 -0.090 0.000 0.982 5 E CA -2.443 53.877 56.400 -0.133 0.000 0.842 5 E CB 1.247 30.881 29.700 -0.111 0.000 1.144 5 E HN 0.110 8.268 8.360 -0.337 0.000 0.397 6 P HA -0.017 4.730 4.420 -0.003 -0.329 0.276 6 P C -0.157 177.136 177.300 -0.012 0.000 1.243 6 P CA -0.259 62.831 63.100 -0.017 0.000 0.768 6 P CB 0.248 31.943 31.700 -0.009 0.000 0.856 7 G N 5.722 114.525 108.800 0.004 0.000 2.181 7 G HA2 -0.252 3.717 3.960 0.014 0.000 0.152 7 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.152 7 G C -1.265 173.642 174.900 0.011 0.000 1.026 7 G CA -0.084 45.020 45.100 0.007 0.000 0.699 7 G HN 0.178 8.478 8.290 0.017 0.000 0.497 8 T N -1.514 113.057 114.554 0.027 0.000 2.749 8 T HA 0.189 4.565 4.350 0.044 0.000 0.310 8 T C -2.722 172.055 174.700 0.129 0.000 1.496 8 T CA -0.611 61.517 62.100 0.046 0.000 1.006 8 T CB 2.634 71.501 68.868 -0.002 0.000 1.457 8 T HN -0.603 7.659 8.240 0.037 0.000 0.497 9 T N 0.999 115.657 114.554 0.174 0.000 2.930 9 T HA 0.484 5.222 4.350 0.382 -0.159 0.290 9 T C -1.690 173.284 174.700 0.456 0.000 1.052 9 T CA -3.118 59.158 62.100 0.293 0.000 1.017 9 T CB 1.635 70.581 68.868 0.131 0.000 1.137 9 T HN 0.020 8.334 8.240 0.123 0.000 0.511 10 F N 0.528 120.478 119.950 -0.000 0.000 2.878 10 F HA 0.145 4.672 4.527 -0.000 0.000 0.322 10 F C -3.486 172.314 175.800 -0.000 0.000 1.154 10 F CA -1.195 56.805 58.000 -0.000 0.000 0.896 10 F CB 1.700 40.700 39.000 -0.000 0.000 1.313 10 F HN -0.125 8.245 8.300 0.118 0.000 0.451 11 K N 1.577 121.864 120.400 -0.189 0.000 2.265 11 K HA 0.320 4.578 4.320 -0.424 -0.193 0.267 11 K C -1.800 174.690 176.600 -0.182 0.000 0.994 11 K CA -1.119 55.001 56.287 -0.279 0.000 0.860 11 K CB 1.646 34.084 32.500 -0.103 0.000 1.099 11 K HN -0.095 8.193 8.250 0.064 0.000 0.448 12 D N 8.642 128.877 120.400 -0.276 0.000 2.634 12 D HA -0.060 4.636 4.640 0.093 0.000 0.262 12 D C 0.862 177.145 176.300 -0.029 0.000 1.354 12 D CA 0.540 54.516 54.000 -0.040 0.000 1.028 12 D CB 1.343 42.135 40.800 -0.014 0.000 1.061 12 D HN 0.086 8.198 8.370 -0.431 0.000 0.387 13 K N -0.563 119.808 120.400 -0.049 0.000 1.996 13 K HA -0.146 4.168 4.320 -0.010 0.000 0.216 13 K C 0.841 177.418 176.600 -0.038 0.000 1.022 13 K CA 1.591 57.861 56.287 -0.030 0.000 1.007 13 K CB 0.191 32.672 32.500 -0.031 0.000 0.946 13 K HN 0.078 8.283 8.250 -0.075 0.000 0.447 14 c N -2.620 115.953 118.600 -0.045 0.000 2.660 14 c HA 0.272 4.821 4.570 -0.035 0.000 0.265 14 c C -1.803 172.254 174.090 -0.055 0.000 1.573 14 c CA -1.878 54.426 56.329 -0.041 0.000 1.751 14 c CB -1.015 41.478 42.510 -0.028 0.000 3.033 14 c HN 0.075 8.276 8.230 -0.048 0.000 0.511 15 N N -3.305 115.345 118.700 -0.084 0.000 3.116 15 N HA -0.003 4.691 4.740 -0.077 0.000 0.244 15 N C -1.499 173.914 175.510 -0.163 0.000 1.485 15 N CA -1.200 51.791 53.050 -0.099 0.000 0.884 15 N CB 0.836 39.271 38.487 -0.087 0.000 1.415 15 N HN -0.739 7.517 8.380 -0.099 0.064 0.524 16 T N 0.336 114.794 114.554 -0.159 0.000 2.801 16 T HA -0.094 4.188 4.350 -0.271 -0.094 0.324 16 T C -0.620 173.871 174.700 -0.348 0.000 1.088 16 T CA 1.602 63.562 62.100 -0.233 0.000 0.975 16 T CB 1.003 69.792 68.868 -0.130 0.000 1.316 16 T HN 0.132 8.303 8.240 -0.115 0.000 0.533 17 c N -1.669 116.696 118.600 -0.391 0.000 3.145 17 c HA -0.052 4.521 4.570 -0.186 -0.116 0.390 17 c C -1.763 172.274 174.090 -0.088 0.000 1.061 17 c CA 0.234 56.351 56.329 -0.353 0.000 1.327 17 c CB 1.576 43.657 42.510 -0.715 0.000 1.697 17 c HN 0.429 8.481 8.230 -0.297 0.000 0.505 18 R N 5.397 125.921 120.500 0.041 0.000 2.325 18 R HA -0.022 4.550 4.340 0.189 -0.119 0.323 18 R C -0.117 176.296 176.300 0.189 0.000 1.177 18 R CA -0.589 55.593 56.100 0.137 0.000 1.018 18 R CB -0.706 29.634 30.300 0.066 0.000 1.070 18 R HN 0.374 8.642 8.270 -0.003 0.000 0.495 19 c N 7.119 125.904 118.600 0.308 0.000 2.271 19 c HA -0.280 4.440 4.570 0.250 0.000 0.397 19 c C 0.938 175.085 174.090 0.096 0.000 1.533 19 c CA 1.515 57.962 56.329 0.197 0.000 1.433 19 c CB -1.188 41.358 42.510 0.061 0.000 2.511 19 c HN 0.138 8.635 8.230 0.446 0.000 0.610 20 G N 5.650 114.497 108.800 0.078 0.000 2.785 20 G HA2 -0.160 3.826 3.960 0.044 0.000 0.256 20 G HA3 -0.160 3.920 3.960 0.040 -0.096 0.256 20 G C -0.607 174.311 174.900 0.030 0.000 1.248 20 G CA 0.111 45.239 45.100 0.046 0.000 0.914 20 G HN 0.518 8.756 8.290 0.094 0.109 0.580 21 S N -1.773 113.940 115.700 0.021 0.000 2.561 21 S HA -0.134 4.342 4.470 0.010 0.000 0.225 21 S C -0.057 174.547 174.600 0.007 0.000 0.977 21 S CA 2.048 60.255 58.200 0.012 0.000 0.926 21 S CB -0.084 63.123 63.200 0.010 0.000 0.769 21 S HN 0.022 8.345 8.310 0.021 0.000 0.533 22 D N -0.013 120.393 120.400 0.010 0.000 2.346 22 D HA 0.021 4.663 4.640 0.003 0.000 0.206 22 D C 0.332 176.633 176.300 0.001 0.000 1.001 22 D CA -0.038 53.965 54.000 0.006 0.000 0.871 22 D CB 0.622 41.428 40.800 0.009 0.000 0.943 22 D HN -0.165 8.145 8.370 0.015 0.069 0.518 23 G N -1.069 107.732 108.800 0.002 0.000 2.159 23 G HA2 -0.326 3.686 3.960 -0.021 0.000 0.256 23 G HA3 -0.326 3.623 3.960 -0.019 0.000 0.256 23 G C -1.584 173.314 174.900 -0.002 0.000 0.977 23 G CA 0.511 45.604 45.100 -0.011 0.000 0.652 23 G HN -0.686 7.574 8.290 0.009 0.035 0.531 24 K N -1.519 118.889 120.400 0.014 0.000 3.257 24 K HA 0.171 4.595 4.320 0.025 -0.089 0.196 24 K C -1.908 174.712 176.600 0.033 0.000 1.089 24 K CA -0.195 56.105 56.287 0.022 0.000 0.959 24 K CB 0.333 32.841 32.500 0.013 0.000 0.719 24 K HN -0.215 7.988 8.250 0.016 0.058 0.446 25 S N -1.006 114.722 115.700 0.047 0.000 2.428 25 S HA -0.007 4.490 4.470 0.045 0.000 0.269 25 S C -2.376 172.262 174.600 0.064 0.000 1.026 25 S CA 0.762 58.990 58.200 0.047 0.000 1.019 25 S CB 1.957 65.175 63.200 0.031 0.000 1.191 25 S HN -0.277 8.065 8.310 0.054 0.000 0.429 26 A N 4.569 127.434 122.820 0.075 0.000 2.344 26 A HA 0.544 5.071 4.320 0.090 -0.153 0.307 26 A C -1.088 176.517 177.584 0.035 0.000 1.151 26 A CA -1.052 51.035 52.037 0.082 0.000 0.842 26 A CB 2.433 21.517 19.000 0.141 0.000 1.350 26 A HN 0.012 8.203 8.150 0.068 0.000 0.459 27 A N -0.718 122.112 122.820 0.018 0.000 1.993 27 A HA 0.099 4.420 4.320 0.001 0.000 0.207 27 A C -0.740 176.827 177.584 -0.029 0.000 1.224 27 A CA 0.173 52.208 52.037 -0.003 0.000 0.749 27 A CB 0.576 19.576 19.000 0.000 0.000 0.884 27 A HN 0.426 8.592 8.150 0.027 0.000 0.467 28 c N -3.501 115.064 118.600 -0.059 0.000 0.168 28 c HA -0.187 4.500 4.570 -0.156 -0.211 0.017 28 c C 0.562 174.610 174.090 -0.070 0.000 0.171 28 c CA -0.712 55.557 56.329 -0.100 0.000 0.501 28 c CB -0.747 41.707 42.510 -0.093 0.000 3.212 28 c HN -0.301 7.897 8.230 -0.053 0.000 1.118 29 T N 2.655 117.162 114.554 -0.078 0.000 3.077 29 T HA -0.233 4.093 4.350 -0.041 0.000 0.269 29 T C -0.414 174.260 174.700 -0.043 0.000 1.146 29 T CA 1.383 63.451 62.100 -0.053 0.000 1.091 29 T CB 0.312 69.147 68.868 -0.055 0.000 0.892 29 T HN 0.299 8.374 8.240 -0.106 0.101 0.533 30 R N -1.863 118.608 120.500 -0.048 0.000 1.234 30 R HA -0.290 4.027 4.340 -0.037 0.000 0.419 30 R C -1.904 174.375 176.300 -0.034 0.000 1.334 30 R CA 0.769 56.847 56.100 -0.036 0.000 1.106 30 R CB -0.104 30.180 30.300 -0.026 0.000 3.296 30 R HN -0.012 8.138 8.270 -0.062 0.083 0.499 31 M N 2.106 121.686 119.600 -0.033 0.000 1.630 31 M HA 0.011 4.477 4.480 -0.024 0.000 0.299 31 M C -1.586 174.700 176.300 -0.023 0.000 0.865 31 M CA 0.558 55.841 55.300 -0.028 0.000 1.061 31 M CB 2.149 34.728 32.600 -0.035 0.000 2.096 31 M HN 0.196 8.466 8.290 -0.033 0.000 0.779 32 A N -0.898 121.907 122.820 -0.025 0.000 2.435 32 A HA -0.149 4.160 4.320 -0.019 0.000 0.686 32 A C -1.772 175.802 177.584 -0.018 0.000 0.138 32 A CA 0.120 52.146 52.037 -0.019 0.000 0.024 32 A CB -0.614 18.377 19.000 -0.015 0.000 3.974 32 A HN -0.393 7.739 8.150 -0.030 0.000 0.548 33 c N 3.388 121.979 118.600 -0.015 0.000 2.345 33 c HA 0.226 4.788 4.570 -0.014 0.000 0.323 33 c C -0.212 173.872 174.090 -0.009 0.000 1.276 33 c CA -2.306 54.015 56.329 -0.013 0.000 1.543 33 c CB -0.118 42.384 42.510 -0.013 0.000 2.211 33 c HN 0.028 8.249 8.230 -0.014 0.000 0.493 34 P HA -0.011 4.406 4.420 -0.005 0.000 0.220 34 P C -0.380 176.918 177.300 -0.004 0.000 1.152 34 P CA 1.322 64.419 63.100 -0.006 0.000 0.812 34 P CB 0.633 32.329 31.700 -0.005 0.000 0.792 35 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 35 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 35 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 35 Q CB 0.000 28.737 28.738 -0.002 0.000 0.000 35 Q HN 0.000 8.267 8.270 -0.005 0.000 0.000