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 3ag2_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 0.004 0.000 1.214 2 T N 2.929 117.484 114.554 0.003 0.000 2.924 2 T HA 0.985 5.335 4.350 -0.000 0.000 0.291 2 T C -0.617 174.085 174.700 0.003 0.000 1.045 2 T CA -0.293 61.809 62.100 0.003 0.000 1.015 2 T CB 2.029 70.898 68.868 0.002 0.000 1.103 2 T HN 1.084 nan 8.240 nan 0.000 0.496 3 A N 1.519 124.341 122.820 0.003 0.000 2.594 3 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 3 A C -0.599 176.987 177.584 0.003 0.000 1.105 3 A CA -1.238 50.801 52.037 0.003 0.000 0.694 3 A CB 1.330 20.332 19.000 0.003 0.000 1.291 3 A HN 1.053 nan 8.150 nan 0.000 0.410 4 K N 0.536 120.938 120.400 0.003 0.000 2.107 4 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 4 K C -2.460 174.142 176.600 0.002 0.000 1.012 4 K CA -1.157 55.132 56.287 0.002 0.000 0.920 4 K CB -0.423 32.078 32.500 0.002 0.000 1.033 4 K HN 0.347 nan 8.250 nan 0.000 0.478 5 P HA 0.008 nan 4.420 nan 0.000 0.269 5 P C -0.835 176.466 177.300 0.002 0.000 1.217 5 P CA -0.163 62.938 63.100 0.002 0.000 0.783 5 P CB 0.280 31.980 31.700 0.001 0.000 0.898 6 A N 2.215 125.036 122.820 0.002 0.000 2.565 6 A HA -0.050 4.270 4.320 -0.000 0.000 0.237 6 A C 1.314 178.899 177.584 0.002 0.000 1.053 6 A CA 0.318 52.357 52.037 0.002 0.000 0.755 6 A CB -0.161 18.841 19.000 0.002 0.000 0.980 6 A HN 0.560 nan 8.150 nan 0.000 0.506 7 K N 0.365 120.766 120.400 0.002 0.000 2.155 7 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 7 K C 0.259 176.860 176.600 0.002 0.000 1.052 7 K CA 1.637 57.926 56.287 0.002 0.000 0.948 7 K CB 0.047 32.549 32.500 0.002 0.000 0.728 7 K HN 0.888 nan 8.250 nan 0.000 0.448 8 T N 0.246 114.802 114.554 0.002 0.000 3.305 8 T HA 0.330 4.680 4.350 -0.000 0.000 0.348 8 T C -2.768 171.933 174.700 0.002 0.000 1.394 8 T CA -1.850 60.252 62.100 0.002 0.000 1.549 8 T CB 1.123 69.993 68.868 0.003 0.000 0.962 8 T HN -0.199 nan 8.240 nan 0.000 0.609 9 P HA 0.310 nan 4.420 nan 0.000 0.269 9 P C -0.313 176.987 177.300 -0.000 0.000 1.209 9 P CA -0.096 63.004 63.100 0.000 0.000 0.776 9 P CB 0.452 32.152 31.700 -0.000 0.000 0.876 10 T N 1.178 115.731 114.554 -0.000 0.000 2.821 10 T HA 0.339 4.689 4.350 -0.000 0.000 0.307 10 T C 0.346 175.043 174.700 -0.004 0.000 1.034 10 T CA -0.646 61.453 62.100 -0.002 0.000 0.953 10 T CB 0.196 69.064 68.868 0.000 0.000 0.968 10 T HN 0.446 nan 8.240 nan 0.000 0.462 11 S N 3.914 119.610 115.700 -0.006 0.000 2.596 11 S HA 0.222 4.692 4.470 -0.000 0.000 0.260 11 S C -1.605 172.988 174.600 -0.011 0.000 1.336 11 S CA -1.051 57.145 58.200 -0.007 0.000 0.993 11 S CB 0.389 63.585 63.200 -0.007 0.000 0.923 11 S HN 0.244 nan 8.310 nan 0.000 0.567 12 P HA -0.133 nan 4.420 nan 0.000 0.216 12 P C 1.608 178.896 177.300 -0.021 0.000 1.153 12 P CA 1.151 64.240 63.100 -0.018 0.000 0.858 12 P CB 0.009 31.699 31.700 -0.017 0.000 0.789 13 K N 0.332 120.721 120.400 -0.018 0.000 2.032 13 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 13 K C 1.918 178.506 176.600 -0.019 0.000 1.048 13 K CA 1.716 57.992 56.287 -0.018 0.000 0.927 13 K CB -0.415 32.077 32.500 -0.013 0.000 0.712 13 K HN 0.217 nan 8.250 nan 0.000 0.441 14 E N 0.172 120.364 120.200 -0.014 0.000 2.150 14 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 14 E C 2.220 178.810 176.600 -0.016 0.000 0.985 14 E CA 0.812 57.205 56.400 -0.012 0.000 0.814 14 E CB 0.055 29.751 29.700 -0.007 0.000 0.752 14 E HN 0.391 nan 8.360 nan 0.000 0.466 15 Q N 0.277 120.065 119.800 -0.020 0.000 2.084 15 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 15 Q C 2.282 178.254 176.000 -0.047 0.000 0.978 15 Q CA 1.262 57.049 55.803 -0.028 0.000 0.844 15 Q CB -0.164 28.558 28.738 -0.027 0.000 0.898 15 Q HN 0.224 nan 8.270 nan 0.000 0.426 16 A N 0.855 123.644 122.820 -0.052 0.000 1.940 16 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 16 A C 1.996 179.541 177.584 -0.065 0.000 1.176 16 A CA 1.191 53.184 52.037 -0.073 0.000 0.631 16 A CB -0.583 18.381 19.000 -0.059 0.000 0.814 16 A HN 0.312 nan 8.150 nan 0.000 0.446 17 I N -0.726 119.820 120.570 -0.039 0.000 2.286 17 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 17 I C 2.670 178.777 176.117 -0.017 0.000 1.104 17 I CA 1.018 62.303 61.300 -0.024 0.000 1.397 17 I CB -0.514 37.478 38.000 -0.013 0.000 1.072 17 I HN 0.394 nan 8.210 nan 0.000 0.417 18 G N 0.897 109.689 108.800 -0.014 0.000 2.402 18 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 18 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 18 G C 1.661 176.566 174.900 0.008 0.000 1.162 18 G CA 0.359 45.464 45.100 0.008 0.000 0.777 18 G HN 0.233 nan 8.290 nan 0.000 0.539 19 L N 0.972 122.163 121.223 -0.054 0.000 2.046 19 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 19 L C 2.896 179.651 176.870 -0.192 0.000 1.077 19 L CA 2.191 56.938 54.840 -0.155 0.000 0.747 19 L CB -0.360 41.537 42.059 -0.271 0.000 0.896 19 L HN 0.157 nan 8.230 nan 0.000 0.432 20 S N -1.518 114.108 115.700 -0.124 0.000 2.371 20 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 20 S C 1.884 176.518 174.600 0.056 0.000 1.029 20 S CA 1.202 59.361 58.200 -0.069 0.000 0.978 20 S CB -0.184 62.989 63.200 -0.045 0.000 0.833 20 S HN 0.310 nan 8.310 nan 0.000 0.466 21 V N 1.715 121.663 119.914 0.057 0.000 2.427 21 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 21 V C 2.482 178.672 176.094 0.161 0.000 1.051 21 V CA 1.912 64.266 62.300 0.090 0.000 1.048 21 V CB -1.190 30.668 31.823 0.060 0.000 0.666 21 V HN 0.484 nan 8.190 nan 0.000 0.456 22 T N 0.003 114.676 114.554 0.199 0.000 2.674 22 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 22 T C 1.711 176.705 174.700 0.490 0.000 1.039 22 T CA 1.826 64.124 62.100 0.331 0.000 1.150 22 T CB -0.432 68.637 68.868 0.335 0.000 0.864 22 T HN 0.398 nan 8.240 nan 0.000 0.427 23 F N 0.903 120.914 119.950 0.101 0.000 2.102 23 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 23 F C 2.234 178.117 175.800 0.139 0.000 1.105 23 F CA 0.624 58.664 58.000 0.068 0.000 1.239 23 F CB -0.381 38.623 39.000 0.007 0.000 0.991 23 F HN 0.061 nan 8.300 nan 0.000 0.474 24 L N -0.143 121.268 121.223 0.312 0.000 2.131 24 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 24 L C 2.604 179.589 176.870 0.192 0.000 1.092 24 L CA 1.442 56.406 54.840 0.207 0.000 0.759 24 L CB -0.816 41.327 42.059 0.139 0.000 0.903 24 L HN 0.217 nan 8.230 nan 0.000 0.435 25 S N -0.730 115.099 115.700 0.215 0.000 2.423 25 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 25 S C 1.739 176.402 174.600 0.105 0.000 1.014 25 S CA 0.826 59.101 58.200 0.125 0.000 0.965 25 S CB -0.504 62.745 63.200 0.083 0.000 0.785 25 S HN 0.304 nan 8.310 nan 0.000 0.495 26 F N 1.300 121.266 119.950 0.027 0.000 2.262 26 F HA 0.397 4.924 4.527 -0.000 0.000 0.292 26 F C 2.098 177.908 175.800 0.016 0.000 1.081 26 F CA 0.396 58.397 58.000 0.001 0.000 1.355 26 F CB -0.243 38.724 39.000 -0.054 0.000 1.069 26 F HN 0.124 nan 8.300 nan 0.000 0.506 27 L N -0.600 120.777 121.223 0.257 0.000 2.109 27 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 27 L C 2.210 179.173 176.870 0.154 0.000 1.086 27 L CA 0.931 55.873 54.840 0.169 0.000 0.760 27 L CB -0.656 41.487 42.059 0.139 0.000 0.910 27 L HN 0.154 nan 8.230 nan 0.000 0.437 28 L N -0.356 120.953 121.223 0.143 0.000 2.027 28 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 28 L C -0.061 176.907 176.870 0.163 0.000 1.074 28 L CA 1.257 56.177 54.840 0.133 0.000 0.745 28 L CB -1.727 40.388 42.059 0.093 0.000 0.898 28 L HN 0.236 nan 8.230 nan 0.000 0.433 29 P HA -0.082 nan 4.420 nan 0.000 0.215 29 P C 1.505 178.949 177.300 0.240 0.000 1.157 29 P CA 1.479 64.659 63.100 0.133 0.000 0.859 29 P CB 0.033 31.758 31.700 0.041 0.000 0.786 30 A N 0.048 122.980 122.820 0.186 0.000 1.902 30 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 30 A C 2.486 180.206 177.584 0.227 0.000 1.181 30 A CA 2.025 54.179 52.037 0.196 0.000 0.623 30 A CB -1.933 17.157 19.000 0.149 0.000 0.818 30 A HN 0.267 nan 8.150 nan 0.000 0.443 31 G N -1.689 107.239 108.800 0.214 0.000 2.422 31 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 31 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 31 G C 1.400 176.461 174.900 0.269 0.000 1.146 31 G CA 1.065 46.285 45.100 0.201 0.000 0.769 31 G HN 0.698 nan 8.290 nan 0.000 0.547 32 W N 1.099 122.482 121.300 0.139 0.000 2.355 32 W HA -0.110 4.550 4.660 -0.000 0.000 0.309 32 W C 2.512 179.257 176.519 0.377 0.000 1.206 32 W CA 1.906 59.381 57.345 0.216 0.000 1.284 32 W CB -0.341 29.210 29.460 0.153 0.000 1.145 32 W HN 0.036 nan 8.180 nan 0.000 0.502 33 V N 0.864 121.102 119.914 0.541 0.000 2.252 33 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 33 V C 2.264 178.510 176.094 0.253 0.000 1.056 33 V CA 1.791 64.347 62.300 0.427 0.000 1.022 33 V CB -1.313 30.751 31.823 0.402 0.000 0.641 33 V HN 0.160 nan 8.190 nan 0.000 0.445 34 L N -1.161 120.174 121.223 0.187 0.000 2.141 34 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 34 L C 2.249 179.122 176.870 0.005 0.000 1.094 34 L CA 1.809 56.709 54.840 0.101 0.000 0.763 34 L CB -1.416 40.702 42.059 0.097 0.000 0.908 34 L HN 0.533 nan 8.230 nan 0.000 0.437 35 Y N -0.450 119.747 120.300 -0.170 0.000 2.373 35 Y HA -0.188 4.362 4.550 -0.000 0.000 0.293 35 Y C 1.896 177.439 175.900 -0.595 0.000 1.129 35 Y CA 1.415 59.309 58.100 -0.344 0.000 1.226 35 Y CB -0.054 38.175 38.460 -0.384 0.000 1.000 35 Y HN 0.328 nan 8.280 nan 0.000 0.549 36 H N -0.262 118.598 119.070 -0.349 0.000 2.519 36 H HA 0.152 4.708 4.556 -0.000 0.000 0.289 36 H C 1.756 176.421 175.328 -1.105 0.000 1.040 36 H CA 0.106 55.700 56.048 -0.757 0.000 1.165 36 H CB 0.052 29.168 29.762 -1.077 0.000 1.462 36 H HN 0.349 nan 8.280 nan 0.000 0.555 37 L N -0.134 120.772 121.223 -0.528 0.000 2.079 37 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 37 L C 1.781 178.485 176.870 -0.277 0.000 1.081 37 L CA 1.581 56.250 54.840 -0.284 0.000 0.752 37 L CB -0.078 41.937 42.059 -0.072 0.000 0.896 37 L HN 0.359 nan 8.230 nan 0.000 0.433 38 D N -0.258 119.964 120.400 -0.296 0.000 2.104 38 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 38 D C 1.808 178.000 176.300 -0.180 0.000 0.994 38 D CA 1.316 55.192 54.000 -0.207 0.000 0.830 38 D CB 0.090 40.768 40.800 -0.203 0.000 0.959 38 D HN 0.290 nan 8.370 nan 0.000 0.452 39 N N -0.505 118.037 118.700 -0.264 0.000 2.205 39 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 39 N C 1.583 177.069 175.510 -0.040 0.000 1.015 39 N CA 0.998 53.945 53.050 -0.172 0.000 0.862 39 N CB -0.654 37.722 38.487 -0.185 0.000 0.986 39 N HN 0.535 nan 8.380 nan 0.000 0.429 40 Y N 1.380 121.672 120.300 -0.014 0.000 2.114 40 Y HA -0.066 4.484 4.550 -0.000 0.000 0.284 40 Y C 2.415 178.312 175.900 -0.005 0.000 1.119 40 Y CA 0.558 58.655 58.100 -0.005 0.000 1.108 40 Y CB -0.145 38.313 38.460 -0.004 0.000 0.995 40 Y HN -0.067 nan 8.280 nan 0.000 0.491 41 K N 0.473 120.966 120.400 0.155 0.000 1.988 41 K HA -0.203 4.117 4.320 -0.000 0.000 0.221 41 K C 0.763 177.393 176.600 0.049 0.000 1.053 41 K CA 1.471 57.805 56.287 0.078 0.000 0.959 41 K CB -0.193 32.325 32.500 0.031 0.000 0.728 41 K HN -0.166 nan 8.250 nan 0.000 0.447 42 K N 1.168 121.582 120.400 0.023 0.000 2.290 42 K HA 0.292 4.612 4.320 -0.000 0.000 0.250 42 K C -1.397 175.218 176.600 0.025 0.000 1.092 42 K CA -0.056 56.241 56.287 0.017 0.000 1.006 42 K CB 0.868 33.368 32.500 -0.001 0.000 1.549 42 K HN 0.123 nan 8.250 nan 0.000 0.436 43 S N 0.000 115.726 115.700 0.044 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.233 58.200 0.054 0.000 1.107 43 S CB 0.000 63.250 63.200 0.083 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517