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 3ag1_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.094 175.328 -0.389 0.000 0.993 2 H CA 0.000 55.797 56.048 -0.419 0.000 1.023 2 H CB 0.000 29.607 29.762 -0.258 0.000 1.292 3 Y N 0.990 121.315 120.300 0.043 0.000 2.453 3 Y HA 0.242 4.792 4.550 0.000 0.000 0.326 3 Y C 0.862 176.792 175.900 0.050 0.000 1.186 3 Y CA -0.746 57.356 58.100 0.003 0.000 1.200 3 Y CB 0.516 38.942 38.460 -0.057 0.000 1.247 3 Y HN 0.233 nan 8.280 nan 0.000 0.482 4 E N 1.529 121.849 120.200 0.200 0.000 2.415 4 E HA 0.067 4.417 4.350 0.000 0.000 0.262 4 E C -0.855 175.798 176.600 0.087 0.000 1.038 4 E CA 0.108 56.569 56.400 0.101 0.000 0.921 4 E CB 0.721 30.451 29.700 0.050 0.000 0.950 4 E HN 0.650 nan 8.360 nan 0.000 0.438 5 E N -0.478 119.754 120.200 0.053 0.000 2.336 5 E HA 0.609 4.959 4.350 0.000 0.000 0.267 5 E C -0.301 176.304 176.600 0.007 0.000 0.906 5 E CA -0.675 55.746 56.400 0.035 0.000 0.781 5 E CB 2.085 31.810 29.700 0.041 0.000 1.261 5 E HN 0.637 nan 8.360 nan 0.000 0.436 6 G N 1.699 110.497 108.800 -0.004 0.000 2.541 6 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 6 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 6 G C -2.913 171.969 174.900 -0.030 0.000 1.286 6 G CA -1.355 43.736 45.100 -0.014 0.000 0.894 6 G HN 0.366 nan 8.290 nan 0.000 0.575 7 P HA 0.350 nan 4.420 nan 0.000 0.264 7 P C 1.201 178.465 177.300 -0.058 0.000 1.183 7 P CA 2.155 65.231 63.100 -0.040 0.000 0.763 7 P CB 0.599 32.282 31.700 -0.029 0.000 0.807 8 G N 2.245 110.993 108.800 -0.087 0.000 2.184 8 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 8 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 8 G C 1.036 175.849 174.900 -0.145 0.000 0.975 8 G CA 0.211 45.238 45.100 -0.121 0.000 0.642 8 G HN 0.500 nan 8.290 nan 0.000 0.536 9 K N 0.301 120.630 120.400 -0.118 0.000 2.391 9 K HA 0.128 4.448 4.320 0.000 0.000 0.197 9 K C 1.252 177.777 176.600 -0.124 0.000 1.087 9 K CA 0.765 56.989 56.287 -0.104 0.000 1.012 9 K CB 0.148 32.618 32.500 -0.049 0.000 0.925 9 K HN 0.635 nan 8.250 nan 0.000 0.547 10 N N 1.600 120.219 118.700 -0.134 0.000 2.453 10 N HA 0.095 4.835 4.740 0.000 0.000 0.270 10 N C -0.016 175.387 175.510 -0.179 0.000 1.195 10 N CA -0.294 52.683 53.050 -0.121 0.000 0.902 10 N CB -0.370 38.075 38.487 -0.071 0.000 1.186 10 N HN 0.159 nan 8.380 nan 0.000 0.510 11 I N -4.097 116.306 120.570 -0.279 0.000 2.722 11 I HA 0.497 4.667 4.170 0.000 0.000 0.295 11 I C -2.159 173.713 176.117 -0.409 0.000 1.161 11 I CA -2.115 58.938 61.300 -0.413 0.000 1.032 11 I CB 2.404 39.927 38.000 -0.795 0.000 1.244 11 I HN -0.335 nan 8.210 nan 0.000 0.421 12 P HA 0.116 nan 4.420 nan 0.000 0.245 12 P C -0.385 176.876 177.300 -0.065 0.000 1.212 12 P CA 0.562 63.581 63.100 -0.135 0.000 0.774 12 P CB -0.371 31.311 31.700 -0.031 0.000 0.999 13 F N -1.956 117.927 119.950 -0.110 0.000 2.556 13 F HA 0.739 5.266 4.527 0.000 0.000 0.327 13 F C 0.203 175.956 175.800 -0.078 0.000 1.059 13 F CA -1.789 56.148 58.000 -0.105 0.000 0.953 13 F CB 0.691 39.602 39.000 -0.148 0.000 1.227 13 F HN -0.362 nan 8.300 nan 0.000 0.478 14 S N 0.359 116.107 115.700 0.079 0.000 2.554 14 S HA 0.507 4.977 4.470 0.000 0.000 0.278 14 S C 0.129 174.772 174.600 0.072 0.000 1.242 14 S CA -0.256 57.946 58.200 0.002 0.000 1.051 14 S CB 1.180 64.394 63.200 0.022 0.000 0.986 14 S HN 1.144 nan 8.310 nan 0.000 0.502 15 V N 2.424 122.337 119.914 -0.001 0.000 3.085 15 V HA 0.479 4.599 4.120 0.000 0.000 0.345 15 V C 1.264 177.349 176.094 -0.014 0.000 1.397 15 V CA -0.104 62.209 62.300 0.023 0.000 1.165 15 V CB 0.047 31.877 31.823 0.011 0.000 1.153 15 V HN 0.723 nan 8.190 nan 0.000 0.495 16 E N 2.040 122.234 120.200 -0.010 0.000 2.106 16 E HA -0.074 4.276 4.350 0.000 0.000 0.192 16 E C 0.937 177.528 176.600 -0.014 0.000 0.984 16 E CA 1.135 57.528 56.400 -0.012 0.000 0.806 16 E CB 0.037 29.735 29.700 -0.003 0.000 0.750 16 E HN 0.780 nan 8.360 nan 0.000 0.458 17 N N -0.229 118.466 118.700 -0.007 0.000 2.442 17 N HA 0.030 4.770 4.740 0.000 0.000 0.274 17 N C 0.507 175.969 175.510 -0.081 0.000 1.002 17 N CA -0.086 52.956 53.050 -0.013 0.000 0.910 17 N CB 0.990 39.511 38.487 0.056 0.000 1.244 17 N HN 0.068 nan 8.380 nan 0.000 0.492 18 K N 2.571 122.819 120.400 -0.254 0.000 2.152 18 K HA -0.103 4.217 4.320 0.000 0.000 0.206 18 K C 0.841 177.173 176.600 -0.447 0.000 1.048 18 K CA 1.145 57.167 56.287 -0.441 0.000 0.933 18 K CB -0.058 32.033 32.500 -0.681 0.000 0.721 18 K HN 0.523 nan 8.250 nan 0.000 0.447 19 W N 1.247 122.561 121.300 0.024 0.000 2.494 19 W HA 0.167 4.827 4.660 -0.000 0.000 0.286 19 W C 2.658 179.191 176.519 0.023 0.000 1.218 19 W CA 0.031 57.389 57.345 0.021 0.000 1.313 19 W CB -0.019 29.451 29.460 0.016 0.000 1.105 19 W HN 0.004 nan 8.180 nan 0.000 0.561 20 R N 0.863 121.492 120.500 0.215 0.000 2.096 20 R HA -0.175 4.165 4.340 0.000 0.000 0.235 20 R C 2.154 178.508 176.300 0.090 0.000 1.127 20 R CA 1.485 57.665 56.100 0.133 0.000 0.968 20 R CB -0.603 29.756 30.300 0.098 0.000 0.861 20 R HN 0.205 nan 8.270 nan 0.000 0.440 21 L N 1.004 122.261 121.223 0.058 0.000 2.046 21 L HA -0.151 4.189 4.340 0.000 0.000 0.208 21 L C 2.063 178.951 176.870 0.030 0.000 1.077 21 L CA 1.532 56.393 54.840 0.035 0.000 0.747 21 L CB -0.600 41.468 42.059 0.015 0.000 0.896 21 L HN 0.261 nan 8.230 nan 0.000 0.432 22 L N -0.069 121.188 121.223 0.057 0.000 2.083 22 L HA -0.071 4.269 4.340 0.000 0.000 0.209 22 L C 2.465 179.403 176.870 0.112 0.000 1.083 22 L CA 2.037 56.933 54.840 0.094 0.000 0.752 22 L CB -1.120 41.045 42.059 0.177 0.000 0.899 22 L HN 0.307 nan 8.230 nan 0.000 0.433 23 A N -0.890 122.002 122.820 0.120 0.000 1.858 23 A HA -0.192 4.128 4.320 0.000 0.000 0.216 23 A C 2.200 179.829 177.584 0.074 0.000 1.190 23 A CA 2.051 54.148 52.037 0.099 0.000 0.617 23 A CB -0.568 18.490 19.000 0.096 0.000 0.827 23 A HN 0.436 nan 8.150 nan 0.000 0.443 24 M N -0.578 119.051 119.600 0.048 0.000 2.082 24 M HA -0.171 4.309 4.480 0.000 0.000 0.258 24 M C 2.311 178.614 176.300 0.006 0.000 1.069 24 M CA 1.663 56.966 55.300 0.006 0.000 1.102 24 M CB -1.376 31.194 32.600 -0.050 0.000 1.336 24 M HN 0.458 nan 8.290 nan 0.000 0.404 25 M N -1.421 118.189 119.600 0.017 0.000 2.117 25 M HA -0.188 4.292 4.480 0.000 0.000 0.262 25 M C 2.131 178.611 176.300 0.299 0.000 1.065 25 M CA 1.631 57.014 55.300 0.138 0.000 1.114 25 M CB -0.830 31.872 32.600 0.171 0.000 1.361 25 M HN 0.260 nan 8.290 nan 0.000 0.408 26 T N 1.399 116.071 114.554 0.197 0.000 2.684 26 T HA -0.118 4.232 4.350 0.000 0.000 0.267 26 T C 1.795 176.591 174.700 0.160 0.000 1.036 26 T CA 1.296 63.500 62.100 0.173 0.000 1.148 26 T CB -0.313 68.625 68.868 0.117 0.000 0.863 26 T HN 0.291 nan 8.240 nan 0.000 0.436 27 L N -0.323 120.975 121.223 0.124 0.000 2.046 27 L HA -0.046 4.294 4.340 0.000 0.000 0.208 27 L C 2.231 179.162 176.870 0.102 0.000 1.077 27 L CA 1.393 56.291 54.840 0.097 0.000 0.747 27 L CB -0.561 41.541 42.059 0.073 0.000 0.896 27 L HN 0.232 nan 8.230 nan 0.000 0.432 28 F N 0.370 120.270 119.950 -0.082 0.000 2.039 28 F HA -0.197 4.330 4.527 0.000 0.000 0.294 28 F C 2.212 177.899 175.800 -0.189 0.000 1.130 28 F CA 1.458 59.333 58.000 -0.209 0.000 1.189 28 F CB -0.521 38.238 39.000 -0.402 0.000 0.983 28 F HN -0.163 nan 8.300 nan 0.000 0.471 29 F N 0.516 120.517 119.950 0.086 0.000 2.146 29 F HA -0.007 4.520 4.527 0.000 0.000 0.298 29 F C 2.691 178.505 175.800 0.024 0.000 1.096 29 F CA 1.171 59.166 58.000 -0.009 0.000 1.275 29 F CB -1.236 37.811 39.000 0.079 0.000 1.008 29 F HN 0.111 nan 8.300 nan 0.000 0.480 30 G N -0.280 108.667 108.800 0.243 0.000 2.418 30 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 30 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 30 G C 1.752 176.759 174.900 0.178 0.000 1.158 30 G CA 1.158 46.380 45.100 0.204 0.000 0.771 30 G HN 0.442 nan 8.290 nan 0.000 0.545 31 S N 0.614 116.356 115.700 0.071 0.000 2.402 31 S HA 0.079 4.549 4.470 0.000 0.000 0.229 31 S C 2.459 177.076 174.600 0.029 0.000 1.021 31 S CA 1.364 59.580 58.200 0.028 0.000 0.974 31 S CB -0.702 62.472 63.200 -0.044 0.000 0.800 31 S HN 0.433 nan 8.310 nan 0.000 0.484 32 G N 0.901 109.687 108.800 -0.022 0.000 2.446 32 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 32 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 32 G C 1.208 176.201 174.900 0.155 0.000 1.168 32 G CA 0.862 45.965 45.100 0.006 0.000 0.771 32 G HN 0.528 nan 8.290 nan 0.000 0.551 33 F N 2.187 122.197 119.950 0.101 0.000 2.259 33 F HA 0.239 4.766 4.527 -0.000 0.000 0.298 33 F C 2.718 178.708 175.800 0.316 0.000 1.088 33 F CA 1.064 59.172 58.000 0.181 0.000 1.358 33 F CB -0.023 39.082 39.000 0.175 0.000 1.040 33 F HN 0.215 nan 8.300 nan 0.000 0.505 34 A N 0.222 123.268 122.820 0.377 0.000 1.969 34 A HA 0.024 4.344 4.320 0.000 0.000 0.218 34 A C 2.385 180.231 177.584 0.436 0.000 1.169 34 A CA 1.316 53.621 52.037 0.446 0.000 0.635 34 A CB -1.380 17.868 19.000 0.414 0.000 0.810 34 A HN 0.442 nan 8.150 nan 0.000 0.445 35 A N 0.603 123.554 122.820 0.219 0.000 1.883 35 A HA -0.065 4.255 4.320 0.000 0.000 0.217 35 A C 0.213 177.849 177.584 0.087 0.000 1.186 35 A CA 1.900 54.031 52.037 0.157 0.000 0.624 35 A CB -1.681 17.343 19.000 0.040 0.000 0.822 35 A HN 0.451 nan 8.150 nan 0.000 0.444 36 P HA -0.090 nan 4.420 nan 0.000 0.220 36 P C 0.928 178.037 177.300 -0.317 0.000 1.148 36 P CA 0.857 63.805 63.100 -0.252 0.000 0.803 36 P CB -0.168 31.276 31.700 -0.428 0.000 0.782 37 F N -2.106 117.759 119.950 -0.142 0.000 2.146 37 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 37 F C 1.964 177.573 175.800 -0.319 0.000 1.096 37 F CA 1.164 59.011 58.000 -0.255 0.000 1.275 37 F CB -1.171 37.626 39.000 -0.339 0.000 1.008 37 F HN -0.160 nan 8.300 nan 0.000 0.480 38 F N -0.095 119.929 119.950 0.124 0.000 2.325 38 F HA -0.099 4.428 4.527 0.000 0.000 0.299 38 F C 2.185 178.014 175.800 0.049 0.000 1.090 38 F CA 0.895 58.940 58.000 0.075 0.000 1.392 38 F CB -0.736 38.296 39.000 0.053 0.000 1.053 38 F HN -0.083 nan 8.300 nan 0.000 0.521 39 I N -1.091 119.550 120.570 0.119 0.000 2.233 39 I HA -0.220 3.950 4.170 0.000 0.000 0.243 39 I C 2.285 178.446 176.117 0.073 0.000 1.093 39 I CA 0.676 62.025 61.300 0.082 0.000 1.380 39 I CB -0.590 37.417 38.000 0.012 0.000 1.067 39 I HN -0.121 nan 8.210 nan 0.000 0.413 40 V N 1.106 121.010 119.914 -0.016 0.000 2.282 40 V HA -0.339 3.781 4.120 0.000 0.000 0.249 40 V C 2.685 178.776 176.094 -0.004 0.000 1.057 40 V CA 2.197 64.476 62.300 -0.034 0.000 1.032 40 V CB -0.786 30.981 31.823 -0.094 0.000 0.645 40 V HN 0.427 nan 8.190 nan 0.000 0.447 41 R N -0.471 120.026 120.500 -0.005 0.000 2.083 41 R HA -0.270 4.070 4.340 0.000 0.000 0.237 41 R C 2.418 178.764 176.300 0.078 0.000 1.137 41 R CA 2.427 58.534 56.100 0.010 0.000 0.951 41 R CB -0.533 29.753 30.300 -0.023 0.000 0.851 41 R HN 0.752 nan 8.270 nan 0.000 0.434 42 H N 0.048 119.138 119.070 0.033 0.000 2.387 42 H HA -0.095 4.461 4.556 0.000 0.000 0.299 42 H C 1.943 177.279 175.328 0.013 0.000 1.099 42 H CA 2.050 58.120 56.048 0.037 0.000 1.315 42 H CB 0.133 29.926 29.762 0.052 0.000 1.380 42 H HN 0.264 nan 8.280 nan 0.000 0.513 43 Q N 0.084 119.863 119.800 -0.035 0.000 2.083 43 Q HA -0.059 4.281 4.340 0.000 0.000 0.198 43 Q C 2.690 178.626 176.000 -0.106 0.000 0.969 43 Q CA 1.081 56.816 55.803 -0.113 0.000 0.838 43 Q CB -0.063 28.660 28.738 -0.026 0.000 0.900 43 Q HN 0.526 nan 8.270 nan 0.000 0.436 44 L N 0.333 121.520 121.223 -0.060 0.000 2.042 44 L HA -0.186 4.154 4.340 0.000 0.000 0.210 44 L C 2.311 179.146 176.870 -0.058 0.000 1.076 44 L CA 0.988 55.798 54.840 -0.049 0.000 0.749 44 L CB -0.420 41.620 42.059 -0.032 0.000 0.893 44 L HN 0.169 nan 8.230 nan 0.000 0.432 45 L N -0.829 120.355 121.223 -0.065 0.000 2.395 45 L HA -0.112 4.228 4.340 0.000 0.000 0.218 45 L C 2.397 179.213 176.870 -0.091 0.000 1.130 45 L CA 0.691 55.498 54.840 -0.055 0.000 0.826 45 L CB -0.278 41.773 42.059 -0.015 0.000 0.941 45 L HN 0.201 nan 8.230 nan 0.000 0.451 46 K N 0.208 120.507 120.400 -0.169 0.000 2.217 46 K HA -0.063 4.257 4.320 0.000 0.000 0.202 46 K C 0.512 177.051 176.600 -0.100 0.000 1.051 46 K CA 0.623 56.803 56.287 -0.178 0.000 0.952 46 K CB 0.350 32.688 32.500 -0.269 0.000 0.736 46 K HN 0.082 nan 8.250 nan 0.000 0.453 47 K N 0.000 120.349 120.400 -0.085 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543