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 3ag3_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.279 117.835 114.554 0.003 0.000 2.932 2 T HA 0.989 5.339 4.350 -0.000 0.000 0.289 2 T C -0.538 174.163 174.700 0.003 0.000 1.039 2 T CA -0.196 61.906 62.100 0.002 0.000 1.024 2 T CB 2.021 70.890 68.868 0.002 0.000 1.090 2 T HN 1.121 nan 8.240 nan 0.000 0.496 3 A N 1.272 124.094 122.820 0.002 0.000 2.593 3 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 3 A C -0.695 176.890 177.584 0.002 0.000 1.126 3 A CA -1.210 50.828 52.037 0.003 0.000 0.695 3 A CB 1.170 20.172 19.000 0.003 0.000 1.290 3 A HN 0.880 nan 8.150 nan 0.000 0.414 4 K N 0.650 121.051 120.400 0.002 0.000 2.180 4 K HA 0.427 4.747 4.320 -0.000 0.000 0.251 4 K C -2.226 174.375 176.600 0.002 0.000 1.014 4 K CA -1.115 55.173 56.287 0.002 0.000 0.913 4 K CB -0.215 32.286 32.500 0.002 0.000 1.008 4 K HN 0.451 nan 8.250 nan 0.000 0.490 5 P HA -0.004 nan 4.420 nan 0.000 0.269 5 P C -0.924 176.377 177.300 0.002 0.000 1.215 5 P CA -0.193 62.908 63.100 0.001 0.000 0.780 5 P CB 0.353 32.054 31.700 0.001 0.000 0.898 6 A N 2.398 125.219 122.820 0.002 0.000 2.565 6 A HA -0.074 4.246 4.320 -0.000 0.000 0.237 6 A C 1.260 178.845 177.584 0.002 0.000 1.053 6 A CA 0.385 52.424 52.037 0.002 0.000 0.755 6 A CB -0.168 18.833 19.000 0.002 0.000 0.980 6 A HN 0.565 nan 8.150 nan 0.000 0.506 7 K N 0.263 120.665 120.400 0.002 0.000 2.217 7 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 7 K C 0.309 176.911 176.600 0.002 0.000 1.051 7 K CA 1.561 57.849 56.287 0.002 0.000 0.952 7 K CB 0.061 32.563 32.500 0.003 0.000 0.736 7 K HN 0.884 nan 8.250 nan 0.000 0.453 8 T N -0.224 114.331 114.554 0.002 0.000 3.428 8 T HA 0.310 4.660 4.350 -0.000 0.000 0.301 8 T C -2.782 171.919 174.700 0.002 0.000 1.323 8 T CA -1.813 60.289 62.100 0.002 0.000 1.647 8 T CB 0.887 69.756 68.868 0.003 0.000 0.871 8 T HN -0.217 nan 8.240 nan 0.000 0.627 9 P HA 0.212 nan 4.420 nan 0.000 0.265 9 P C -0.245 177.055 177.300 0.000 0.000 1.187 9 P CA 0.114 63.214 63.100 0.000 0.000 0.766 9 P CB 0.380 32.080 31.700 -0.000 0.000 0.820 10 T N 1.434 115.987 114.554 -0.000 0.000 2.874 10 T HA 0.328 4.678 4.350 -0.000 0.000 0.321 10 T C 0.333 175.030 174.700 -0.004 0.000 1.075 10 T CA -0.655 61.444 62.100 -0.001 0.000 0.966 10 T CB 0.110 68.978 68.868 0.001 0.000 1.001 10 T HN 0.430 nan 8.240 nan 0.000 0.476 11 S N 3.692 119.389 115.700 -0.005 0.000 2.608 11 S HA 0.235 4.705 4.470 -0.000 0.000 0.261 11 S C -1.658 172.935 174.600 -0.011 0.000 1.314 11 S CA -1.095 57.101 58.200 -0.007 0.000 0.992 11 S CB 0.490 63.686 63.200 -0.007 0.000 0.935 11 S HN 0.217 nan 8.310 nan 0.000 0.564 12 P HA -0.163 nan 4.420 nan 0.000 0.216 12 P C 1.597 178.885 177.300 -0.021 0.000 1.153 12 P CA 1.212 64.301 63.100 -0.018 0.000 0.858 12 P CB 0.049 31.739 31.700 -0.017 0.000 0.789 13 K N 0.387 120.776 120.400 -0.017 0.000 2.057 13 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 13 K C 1.878 178.467 176.600 -0.018 0.000 1.050 13 K CA 1.614 57.890 56.287 -0.018 0.000 0.935 13 K CB -0.381 32.111 32.500 -0.013 0.000 0.715 13 K HN 0.174 nan 8.250 nan 0.000 0.439 14 E N 0.395 120.587 120.200 -0.014 0.000 2.110 14 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 14 E C 2.218 178.809 176.600 -0.015 0.000 0.988 14 E CA 1.015 57.408 56.400 -0.011 0.000 0.804 14 E CB 0.057 29.754 29.700 -0.006 0.000 0.745 14 E HN 0.421 nan 8.360 nan 0.000 0.458 15 Q N 0.016 119.805 119.800 -0.019 0.000 2.119 15 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 15 Q C 2.208 178.181 176.000 -0.045 0.000 0.972 15 Q CA 1.178 56.965 55.803 -0.026 0.000 0.847 15 Q CB -0.097 28.625 28.738 -0.026 0.000 0.903 15 Q HN 0.207 nan 8.270 nan 0.000 0.433 16 A N 0.782 123.573 122.820 -0.050 0.000 1.972 16 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 16 A C 1.984 179.530 177.584 -0.063 0.000 1.169 16 A CA 0.975 52.970 52.037 -0.071 0.000 0.635 16 A CB -0.497 18.468 19.000 -0.057 0.000 0.810 16 A HN 0.283 nan 8.150 nan 0.000 0.446 17 I N -0.549 119.999 120.570 -0.038 0.000 2.202 17 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 17 I C 2.746 178.854 176.117 -0.014 0.000 1.091 17 I CA 1.122 62.409 61.300 -0.023 0.000 1.368 17 I CB -0.673 37.321 38.000 -0.011 0.000 1.058 17 I HN 0.396 nan 8.210 nan 0.000 0.410 18 G N 1.006 109.800 108.800 -0.010 0.000 2.446 18 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 18 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 18 G C 1.653 176.560 174.900 0.012 0.000 1.168 18 G CA 0.664 45.771 45.100 0.012 0.000 0.771 18 G HN 0.234 nan 8.290 nan 0.000 0.551 19 L N 1.011 122.205 121.223 -0.048 0.000 2.027 19 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 19 L C 2.996 179.763 176.870 -0.173 0.000 1.074 19 L CA 2.279 57.037 54.840 -0.137 0.000 0.745 19 L CB -0.566 41.336 42.059 -0.263 0.000 0.898 19 L HN 0.177 nan 8.230 nan 0.000 0.433 20 S N -1.201 114.417 115.700 -0.137 0.000 2.368 20 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 20 S C 1.948 176.580 174.600 0.053 0.000 1.030 20 S CA 1.441 59.601 58.200 -0.068 0.000 0.999 20 S CB -0.431 62.739 63.200 -0.049 0.000 0.844 20 S HN 0.328 nan 8.310 nan 0.000 0.459 21 V N 1.676 121.626 119.914 0.059 0.000 2.358 21 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 21 V C 2.516 178.711 176.094 0.169 0.000 1.047 21 V CA 1.949 64.305 62.300 0.093 0.000 1.035 21 V CB -1.286 30.575 31.823 0.063 0.000 0.658 21 V HN 0.495 nan 8.190 nan 0.000 0.452 22 T N 0.052 114.729 114.554 0.206 0.000 2.652 22 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 22 T C 1.694 176.675 174.700 0.467 0.000 1.039 22 T CA 1.983 64.279 62.100 0.326 0.000 1.153 22 T CB -0.455 68.611 68.868 0.329 0.000 0.863 22 T HN 0.412 nan 8.240 nan 0.000 0.428 23 F N 0.778 120.789 119.950 0.102 0.000 2.095 23 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 23 F C 2.227 178.108 175.800 0.135 0.000 1.104 23 F CA 0.655 58.702 58.000 0.079 0.000 1.232 23 F CB -0.347 38.663 39.000 0.016 0.000 0.987 23 F HN 0.073 nan 8.300 nan 0.000 0.475 24 L N -0.227 121.174 121.223 0.298 0.000 2.131 24 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 24 L C 2.586 179.565 176.870 0.181 0.000 1.092 24 L CA 1.380 56.337 54.840 0.196 0.000 0.759 24 L CB -0.741 41.398 42.059 0.134 0.000 0.903 24 L HN 0.201 nan 8.230 nan 0.000 0.435 25 S N -0.813 115.011 115.700 0.208 0.000 2.423 25 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 25 S C 1.747 176.402 174.600 0.091 0.000 1.014 25 S CA 0.788 59.059 58.200 0.119 0.000 0.965 25 S CB -0.504 62.742 63.200 0.076 0.000 0.785 25 S HN 0.297 nan 8.310 nan 0.000 0.495 26 F N 1.325 121.288 119.950 0.022 0.000 2.317 26 F HA 0.406 4.933 4.527 -0.000 0.000 0.293 26 F C 2.033 177.840 175.800 0.011 0.000 1.085 26 F CA 0.344 58.341 58.000 -0.004 0.000 1.390 26 F CB -0.199 38.763 39.000 -0.063 0.000 1.077 26 F HN 0.124 nan 8.300 nan 0.000 0.517 27 L N -0.727 120.641 121.223 0.241 0.000 2.131 27 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 27 L C 2.179 179.136 176.870 0.146 0.000 1.087 27 L CA 0.915 55.851 54.840 0.160 0.000 0.767 27 L CB -0.659 41.480 42.059 0.133 0.000 0.917 27 L HN 0.140 nan 8.230 nan 0.000 0.441 28 L N -0.366 120.938 121.223 0.134 0.000 2.023 28 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 28 L C -0.030 176.935 176.870 0.158 0.000 1.073 28 L CA 1.255 56.170 54.840 0.126 0.000 0.745 28 L CB -1.699 40.411 42.059 0.086 0.000 0.900 28 L HN 0.204 nan 8.230 nan 0.000 0.435 29 P HA -0.124 nan 4.420 nan 0.000 0.215 29 P C 1.511 178.956 177.300 0.242 0.000 1.157 29 P CA 1.652 64.834 63.100 0.137 0.000 0.863 29 P CB -0.005 31.722 31.700 0.045 0.000 0.787 30 A N 0.019 122.947 122.820 0.181 0.000 1.883 30 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 30 A C 2.518 180.232 177.584 0.218 0.000 1.186 30 A CA 2.193 54.342 52.037 0.186 0.000 0.624 30 A CB -1.964 17.120 19.000 0.139 0.000 0.822 30 A HN 0.268 nan 8.150 nan 0.000 0.444 31 G N -1.604 107.319 108.800 0.205 0.000 2.446 31 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 31 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 31 G C 1.410 176.468 174.900 0.265 0.000 1.168 31 G CA 1.166 46.383 45.100 0.195 0.000 0.771 31 G HN 0.708 nan 8.290 nan 0.000 0.551 32 W N 0.928 122.308 121.300 0.133 0.000 2.335 32 W HA -0.126 4.534 4.660 -0.000 0.000 0.311 32 W C 2.566 179.306 176.519 0.368 0.000 1.213 32 W CA 2.006 59.480 57.345 0.216 0.000 1.274 32 W CB -0.421 29.148 29.460 0.183 0.000 1.148 32 W HN 0.042 nan 8.180 nan 0.000 0.498 33 V N 0.648 120.880 119.914 0.531 0.000 2.287 33 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 33 V C 2.243 178.487 176.094 0.249 0.000 1.053 33 V CA 1.640 64.189 62.300 0.415 0.000 1.027 33 V CB -1.045 31.017 31.823 0.399 0.000 0.646 33 V HN 0.157 nan 8.190 nan 0.000 0.447 34 L N -1.268 120.062 121.223 0.178 0.000 2.072 34 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 34 L C 2.261 179.116 176.870 -0.024 0.000 1.079 34 L CA 1.790 56.681 54.840 0.086 0.000 0.752 34 L CB -1.606 40.506 42.059 0.087 0.000 0.906 34 L HN 0.466 nan 8.230 nan 0.000 0.436 35 Y N 0.603 120.797 120.300 -0.176 0.000 2.181 35 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 35 Y C 2.168 177.731 175.900 -0.562 0.000 1.179 35 Y CA 2.081 59.964 58.100 -0.362 0.000 1.179 35 Y CB -0.194 38.014 38.460 -0.419 0.000 0.973 35 Y HN 0.366 nan 8.280 nan 0.000 0.519 36 H N -0.704 118.147 119.070 -0.366 0.000 2.517 36 H HA 0.140 4.696 4.556 -0.000 0.000 0.282 36 H C 1.869 176.546 175.328 -1.084 0.000 1.023 36 H CA 0.066 55.669 56.048 -0.742 0.000 1.169 36 H CB 0.072 29.208 29.762 -1.043 0.000 1.454 36 H HN 0.337 nan 8.280 nan 0.000 0.556 37 L N 0.100 121.016 121.223 -0.511 0.000 2.043 37 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 37 L C 1.794 178.497 176.870 -0.279 0.000 1.075 37 L CA 1.566 56.244 54.840 -0.270 0.000 0.752 37 L CB -0.085 41.928 42.059 -0.076 0.000 0.891 37 L HN 0.351 nan 8.230 nan 0.000 0.432 38 D N -0.340 119.888 120.400 -0.286 0.000 2.144 38 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 38 D C 1.782 177.968 176.300 -0.191 0.000 0.978 38 D CA 0.839 54.721 54.000 -0.197 0.000 0.833 38 D CB -0.055 40.628 40.800 -0.194 0.000 0.961 38 D HN 0.263 nan 8.370 nan 0.000 0.470 39 N N -0.842 117.680 118.700 -0.296 0.000 2.258 39 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 39 N C 1.348 176.796 175.510 -0.103 0.000 1.012 39 N CA 1.023 53.937 53.050 -0.227 0.000 0.870 39 N CB -0.340 37.978 38.487 -0.280 0.000 0.977 39 N HN 0.500 nan 8.380 nan 0.000 0.434 40 Y N 0.666 120.948 120.300 -0.031 0.000 2.201 40 Y HA 0.099 4.649 4.550 -0.000 0.000 0.292 40 Y C 2.138 178.029 175.900 -0.016 0.000 1.119 40 Y CA 0.163 58.251 58.100 -0.020 0.000 1.127 40 Y CB -0.063 38.386 38.460 -0.018 0.000 1.019 40 Y HN -0.120 nan 8.280 nan 0.000 0.514 41 K N 0.274 120.752 120.400 0.128 0.000 2.089 41 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 41 K C 0.691 177.312 176.600 0.036 0.000 1.048 41 K CA 1.329 57.653 56.287 0.061 0.000 0.926 41 K CB -0.033 32.476 32.500 0.015 0.000 0.714 41 K HN -0.127 nan 8.250 nan 0.000 0.448 42 K N 0.894 121.305 120.400 0.018 0.000 2.961 42 K HA 0.294 4.614 4.320 -0.000 0.000 0.187 42 K C -1.201 175.412 176.600 0.022 0.000 1.110 42 K CA -0.111 56.184 56.287 0.013 0.000 0.968 42 K CB 1.024 33.521 32.500 -0.005 0.000 1.287 42 K HN -0.098 nan 8.250 nan 0.000 0.578 43 S N 0.000 115.729 115.700 0.048 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.235 58.200 0.059 0.000 1.107 43 S CB 0.000 63.267 63.200 0.111 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517