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_Y 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 0.000 175.127 175.328 -0.336 0.000 0.993 2 H CA 0.000 55.828 56.048 -0.367 0.000 1.023 2 H CB 0.000 29.663 29.762 -0.165 0.000 1.292 3 Y N 0.910 120.844 120.300 -0.610 0.000 2.374 3 Y HA 0.316 4.866 4.550 0.000 0.000 0.322 3 Y C 0.908 176.535 175.900 -0.455 0.000 1.275 3 Y CA -0.625 57.224 58.100 -0.418 0.000 1.307 3 Y CB 0.565 38.861 38.460 -0.272 0.000 1.282 3 Y HN 0.418 nan 8.280 nan 0.000 0.509 4 E N 1.820 121.990 120.200 -0.050 0.000 2.414 4 E HA 0.010 4.360 4.350 0.000 0.000 0.263 4 E C -0.813 175.737 176.600 -0.084 0.000 1.000 4 E CA 0.256 56.611 56.400 -0.074 0.000 0.914 4 E CB 0.408 30.078 29.700 -0.050 0.000 0.948 4 E HN 0.615 nan 8.360 nan 0.000 0.444 5 E N 0.259 120.419 120.200 -0.066 0.000 2.266 5 E HA 0.631 4.981 4.350 0.000 0.000 0.268 5 E C -0.082 176.499 176.600 -0.031 0.000 0.879 5 E CA -0.729 55.648 56.400 -0.039 0.000 0.762 5 E CB 2.087 31.789 29.700 0.002 0.000 1.199 5 E HN 0.644 nan 8.360 nan 0.000 0.422 6 G N 2.375 111.155 108.800 -0.034 0.000 2.371 6 G HA2 -0.093 3.867 3.960 0.000 0.000 0.663 6 G HA3 -0.093 3.867 3.960 0.000 0.000 0.663 6 G C -2.982 171.891 174.900 -0.045 0.000 1.311 6 G CA -1.351 43.731 45.100 -0.030 0.000 0.985 6 G HN 0.348 nan 8.290 nan 0.000 0.566 7 P HA 0.336 nan 4.420 nan 0.000 0.260 7 P C 1.159 178.423 177.300 -0.061 0.000 1.172 7 P CA 2.278 65.351 63.100 -0.045 0.000 0.760 7 P CB 0.527 32.208 31.700 -0.031 0.000 0.773 8 G N 3.029 111.776 108.800 -0.087 0.000 2.225 8 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 8 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 8 G C 1.055 175.866 174.900 -0.147 0.000 0.988 8 G CA -0.054 44.978 45.100 -0.113 0.000 0.625 8 G HN 0.475 nan 8.290 nan 0.000 0.527 9 K N 0.709 121.033 120.400 -0.126 0.000 2.353 9 K HA 0.145 4.465 4.320 0.000 0.000 0.195 9 K C 1.208 177.716 176.600 -0.152 0.000 1.031 9 K CA 0.766 56.979 56.287 -0.124 0.000 1.079 9 K CB 0.176 32.627 32.500 -0.083 0.000 0.857 9 K HN 0.679 nan 8.250 nan 0.000 0.535 10 N N 1.327 119.925 118.700 -0.170 0.000 2.458 10 N HA 0.090 4.830 4.740 0.000 0.000 0.274 10 N C -0.039 175.335 175.510 -0.227 0.000 1.242 10 N CA -0.341 52.608 53.050 -0.168 0.000 0.904 10 N CB -0.303 38.115 38.487 -0.115 0.000 1.206 10 N HN 0.134 nan 8.380 nan 0.000 0.510 11 I N -4.159 116.216 120.570 -0.324 0.000 2.802 11 I HA 0.513 4.683 4.170 0.000 0.000 0.298 11 I C -2.080 173.759 176.117 -0.465 0.000 1.176 11 I CA -2.085 58.926 61.300 -0.481 0.000 1.025 11 I CB 2.310 39.787 38.000 -0.872 0.000 1.243 11 I HN -0.346 nan 8.210 nan 0.000 0.424 12 P HA 0.088 nan 4.420 nan 0.000 0.242 12 P C -0.371 176.896 177.300 -0.056 0.000 1.197 12 P CA 0.736 63.749 63.100 -0.145 0.000 0.765 12 P CB -0.346 31.334 31.700 -0.033 0.000 0.936 13 F N -2.125 117.763 119.950 -0.102 0.000 2.593 13 F HA 0.731 5.258 4.527 0.000 0.000 0.320 13 F C 0.020 175.776 175.800 -0.073 0.000 1.060 13 F CA -1.823 56.121 58.000 -0.093 0.000 0.940 13 F CB 0.764 39.688 39.000 -0.126 0.000 1.268 13 F HN -0.366 nan 8.300 nan 0.000 0.475 14 S N 0.414 116.196 115.700 0.137 0.000 2.554 14 S HA 0.532 5.002 4.470 0.000 0.000 0.278 14 S C 0.067 174.746 174.600 0.132 0.000 1.242 14 S CA -0.136 58.097 58.200 0.055 0.000 1.051 14 S CB 1.208 64.435 63.200 0.045 0.000 0.986 14 S HN 1.296 nan 8.310 nan 0.000 0.502 15 V N 2.368 122.313 119.914 0.052 0.000 3.070 15 V HA 0.487 4.607 4.120 0.000 0.000 0.345 15 V C 1.224 177.318 176.094 -0.000 0.000 1.403 15 V CA -0.124 62.208 62.300 0.053 0.000 1.155 15 V CB -0.112 31.744 31.823 0.055 0.000 1.140 15 V HN 0.734 nan 8.190 nan 0.000 0.505 16 E N 2.149 122.350 120.200 0.002 0.000 2.070 16 E HA -0.162 4.188 4.350 0.000 0.000 0.197 16 E C 1.054 177.648 176.600 -0.010 0.000 1.004 16 E CA 1.723 58.121 56.400 -0.003 0.000 0.805 16 E CB 0.030 29.736 29.700 0.009 0.000 0.744 16 E HN 0.821 nan 8.360 nan 0.000 0.451 17 N N -0.890 117.805 118.700 -0.008 0.000 2.461 17 N HA 0.026 4.766 4.740 0.000 0.000 0.284 17 N C 0.217 175.668 175.510 -0.098 0.000 1.049 17 N CA -0.115 52.922 53.050 -0.021 0.000 0.889 17 N CB 0.944 39.461 38.487 0.051 0.000 1.365 17 N HN 0.057 nan 8.380 nan 0.000 0.499 18 K N 2.269 122.501 120.400 -0.279 0.000 2.280 18 K HA -0.068 4.252 4.320 0.000 0.000 0.202 18 K C 0.689 176.974 176.600 -0.524 0.000 1.047 18 K CA 0.917 56.928 56.287 -0.459 0.000 0.942 18 K CB 0.006 32.104 32.500 -0.669 0.000 0.739 18 K HN 0.510 nan 8.250 nan 0.000 0.457 19 W N 1.380 122.690 121.300 0.018 0.000 2.494 19 W HA 0.190 4.850 4.660 0.000 0.000 0.286 19 W C 2.571 179.100 176.519 0.016 0.000 1.218 19 W CA -0.144 57.210 57.345 0.014 0.000 1.313 19 W CB -0.032 29.435 29.460 0.011 0.000 1.105 19 W HN -0.044 nan 8.180 nan 0.000 0.561 20 R N 0.956 121.571 120.500 0.191 0.000 2.120 20 R HA -0.177 4.163 4.340 0.000 0.000 0.234 20 R C 2.063 178.406 176.300 0.071 0.000 1.123 20 R CA 1.418 57.591 56.100 0.121 0.000 0.975 20 R CB -0.619 29.736 30.300 0.092 0.000 0.866 20 R HN 0.236 nan 8.270 nan 0.000 0.446 21 L N 1.091 122.330 121.223 0.028 0.000 2.017 21 L HA -0.155 4.185 4.340 0.000 0.000 0.208 21 L C 2.162 179.029 176.870 -0.005 0.000 1.073 21 L CA 1.509 56.346 54.840 -0.006 0.000 0.745 21 L CB -0.732 41.308 42.059 -0.031 0.000 0.894 21 L HN 0.208 nan 8.230 nan 0.000 0.432 22 L N 0.035 121.269 121.223 0.018 0.000 2.042 22 L HA -0.143 4.197 4.340 0.000 0.000 0.210 22 L C 2.537 179.463 176.870 0.093 0.000 1.076 22 L CA 2.145 57.024 54.840 0.064 0.000 0.749 22 L CB -1.128 41.014 42.059 0.138 0.000 0.893 22 L HN 0.329 nan 8.230 nan 0.000 0.432 23 A N -0.741 122.143 122.820 0.107 0.000 1.883 23 A HA -0.249 4.071 4.320 0.000 0.000 0.217 23 A C 2.231 179.857 177.584 0.071 0.000 1.186 23 A CA 2.305 54.397 52.037 0.092 0.000 0.624 23 A CB -0.549 18.506 19.000 0.092 0.000 0.822 23 A HN 0.502 nan 8.150 nan 0.000 0.444 24 M N -1.165 118.461 119.600 0.045 0.000 2.117 24 M HA -0.107 4.373 4.480 0.000 0.000 0.262 24 M C 2.387 178.708 176.300 0.036 0.000 1.065 24 M CA 1.510 56.820 55.300 0.016 0.000 1.114 24 M CB -1.046 31.519 32.600 -0.057 0.000 1.361 24 M HN 0.456 nan 8.290 nan 0.000 0.408 25 M N -0.848 118.775 119.600 0.037 0.000 2.159 25 M HA -0.151 4.329 4.480 0.000 0.000 0.263 25 M C 2.171 178.671 176.300 0.332 0.000 1.063 25 M CA 1.463 56.867 55.300 0.174 0.000 1.110 25 M CB -0.741 31.960 32.600 0.168 0.000 1.374 25 M HN 0.271 nan 8.290 nan 0.000 0.411 26 T N 1.411 116.083 114.554 0.197 0.000 2.674 26 T HA -0.099 4.251 4.350 0.000 0.000 0.265 26 T C 1.816 176.611 174.700 0.158 0.000 1.039 26 T CA 1.235 63.436 62.100 0.168 0.000 1.150 26 T CB -0.289 68.644 68.868 0.108 0.000 0.864 26 T HN 0.293 nan 8.240 nan 0.000 0.427 27 L N -0.237 121.060 121.223 0.122 0.000 2.012 27 L HA -0.073 4.267 4.340 0.000 0.000 0.210 27 L C 2.259 179.180 176.870 0.085 0.000 1.073 27 L CA 1.497 56.391 54.840 0.089 0.000 0.748 27 L CB -0.685 41.415 42.059 0.068 0.000 0.891 27 L HN 0.227 nan 8.230 nan 0.000 0.431 28 F N 0.830 120.738 119.950 -0.071 0.000 2.011 28 F HA -0.305 4.222 4.527 0.000 0.000 0.296 28 F C 2.256 177.938 175.800 -0.198 0.000 1.144 28 F CA 1.864 59.740 58.000 -0.206 0.000 1.185 28 F CB -0.561 38.204 39.000 -0.392 0.000 0.961 28 F HN -0.157 nan 8.300 nan 0.000 0.485 29 F N 0.312 120.307 119.950 0.076 0.000 2.186 29 F HA 0.022 4.549 4.527 0.000 0.000 0.299 29 F C 2.654 178.466 175.800 0.020 0.000 1.090 29 F CA 1.082 59.076 58.000 -0.010 0.000 1.307 29 F CB -1.355 37.694 39.000 0.080 0.000 1.019 29 F HN 0.105 nan 8.300 nan 0.000 0.489 30 G N -0.295 108.638 108.800 0.221 0.000 2.422 30 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 30 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 30 G C 1.791 176.795 174.900 0.173 0.000 1.146 30 G CA 1.122 46.335 45.100 0.189 0.000 0.769 30 G HN 0.443 nan 8.290 nan 0.000 0.547 31 S N 0.607 116.345 115.700 0.063 0.000 2.383 31 S HA 0.076 4.546 4.470 0.000 0.000 0.227 31 S C 2.468 177.080 174.600 0.020 0.000 1.026 31 S CA 1.497 59.707 58.200 0.016 0.000 0.981 31 S CB -0.738 62.427 63.200 -0.060 0.000 0.818 31 S HN 0.404 nan 8.310 nan 0.000 0.472 32 G N 0.599 109.378 108.800 -0.036 0.000 2.421 32 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 32 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 32 G C 1.220 176.200 174.900 0.132 0.000 1.171 32 G CA 0.767 45.856 45.100 -0.018 0.000 0.775 32 G HN 0.514 nan 8.290 nan 0.000 0.543 33 F N 2.296 122.301 119.950 0.092 0.000 2.186 33 F HA 0.162 4.689 4.527 0.000 0.000 0.299 33 F C 2.746 178.727 175.800 0.303 0.000 1.090 33 F CA 1.101 59.210 58.000 0.181 0.000 1.307 33 F CB -0.094 39.011 39.000 0.175 0.000 1.019 33 F HN 0.217 nan 8.300 nan 0.000 0.489 34 A N 0.170 123.213 122.820 0.372 0.000 1.969 34 A HA 0.004 4.324 4.320 0.000 0.000 0.218 34 A C 2.402 180.267 177.584 0.468 0.000 1.169 34 A CA 1.396 53.692 52.037 0.432 0.000 0.635 34 A CB -1.432 17.802 19.000 0.391 0.000 0.810 34 A HN 0.440 nan 8.150 nan 0.000 0.445 35 A N 0.525 123.495 122.820 0.251 0.000 1.908 35 A HA -0.072 4.248 4.320 0.000 0.000 0.218 35 A C 0.224 177.888 177.584 0.134 0.000 1.181 35 A CA 1.928 54.080 52.037 0.191 0.000 0.627 35 A CB -1.670 17.366 19.000 0.060 0.000 0.818 35 A HN 0.467 nan 8.150 nan 0.000 0.445 36 P HA -0.076 nan 4.420 nan 0.000 0.220 36 P C 0.934 178.089 177.300 -0.243 0.000 1.148 36 P CA 0.813 63.796 63.100 -0.194 0.000 0.803 36 P CB -0.161 31.308 31.700 -0.385 0.000 0.782 37 F N -1.944 117.923 119.950 -0.139 0.000 2.146 37 F HA -0.096 4.431 4.527 0.000 0.000 0.298 37 F C 1.972 177.566 175.800 -0.344 0.000 1.096 37 F CA 1.211 59.054 58.000 -0.262 0.000 1.275 37 F CB -1.245 37.542 39.000 -0.354 0.000 1.008 37 F HN -0.163 nan 8.300 nan 0.000 0.480 38 F N -0.136 119.907 119.950 0.156 0.000 2.259 38 F HA -0.098 4.429 4.527 0.000 0.000 0.298 38 F C 2.235 178.082 175.800 0.079 0.000 1.088 38 F CA 0.891 58.950 58.000 0.097 0.000 1.358 38 F CB -0.761 38.280 39.000 0.067 0.000 1.040 38 F HN -0.088 nan 8.300 nan 0.000 0.505 39 I N -0.966 119.701 120.570 0.162 0.000 2.252 39 I HA -0.232 3.938 4.170 0.000 0.000 0.245 39 I C 2.257 178.437 176.117 0.105 0.000 1.102 39 I CA 0.688 62.059 61.300 0.118 0.000 1.385 39 I CB -0.498 37.525 38.000 0.037 0.000 1.064 39 I HN -0.095 nan 8.210 nan 0.000 0.414 40 V N 1.025 120.946 119.914 0.011 0.000 2.255 40 V HA -0.342 3.778 4.120 0.000 0.000 0.247 40 V C 2.646 178.742 176.094 0.004 0.000 1.051 40 V CA 2.261 64.549 62.300 -0.019 0.000 1.018 40 V CB -0.816 30.958 31.823 -0.081 0.000 0.641 40 V HN 0.439 nan 8.190 nan 0.000 0.445 41 R N -0.266 120.234 120.500 0.001 0.000 2.143 41 R HA -0.331 4.009 4.340 0.000 0.000 0.239 41 R C 2.402 178.740 176.300 0.064 0.000 1.126 41 R CA 2.772 58.880 56.100 0.013 0.000 0.927 41 R CB -0.752 29.541 30.300 -0.012 0.000 0.860 41 R HN 0.727 nan 8.270 nan 0.000 0.433 42 H N 0.075 119.171 119.070 0.043 0.000 2.321 42 H HA -0.171 4.385 4.556 0.000 0.000 0.295 42 H C 2.092 177.431 175.328 0.020 0.000 1.102 42 H CA 2.459 58.534 56.048 0.046 0.000 1.266 42 H CB -0.066 29.730 29.762 0.057 0.000 1.363 42 H HN 0.338 nan 8.280 nan 0.000 0.492 43 Q N -0.024 119.746 119.800 -0.050 0.000 2.079 43 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 43 Q C 2.777 178.707 176.000 -0.117 0.000 0.974 43 Q CA 1.277 57.010 55.803 -0.117 0.000 0.840 43 Q CB -0.191 28.540 28.738 -0.012 0.000 0.898 43 Q HN 0.533 nan 8.270 nan 0.000 0.430 44 L N 0.200 121.380 121.223 -0.072 0.000 2.083 44 L HA -0.163 4.177 4.340 0.000 0.000 0.209 44 L C 2.100 178.929 176.870 -0.067 0.000 1.083 44 L CA 0.870 55.675 54.840 -0.058 0.000 0.752 44 L CB -0.251 41.786 42.059 -0.036 0.000 0.899 44 L HN 0.166 nan 8.230 nan 0.000 0.433 45 L N -1.183 119.990 121.223 -0.084 0.000 2.591 45 L HA -0.029 4.311 4.340 0.000 0.000 0.228 45 L C 2.164 178.969 176.870 -0.109 0.000 1.133 45 L CA 0.236 55.032 54.840 -0.073 0.000 0.880 45 L CB -0.170 41.868 42.059 -0.033 0.000 1.033 45 L HN 0.155 nan 8.230 nan 0.000 0.450 46 K N -0.010 120.281 120.400 -0.183 0.000 2.098 46 K HA 0.058 4.378 4.320 0.000 0.000 0.203 46 K C 0.752 177.295 176.600 -0.095 0.000 1.051 46 K CA 0.876 57.060 56.287 -0.172 0.000 0.957 46 K CB 0.483 32.834 32.500 -0.249 0.000 0.738 46 K HN 0.004 nan 8.250 nan 0.000 0.447 47 K N 0.000 120.348 120.400 -0.087 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 32.477 32.500 -0.039 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543