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 1aq5_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHMEEDPCE CKSIVKFQTK VEELINTLQQ KLEAVAKRIE ALENKII 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.991 3.960 0.051 0.000 0.244 1 G C 0.000 174.941 174.900 0.068 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 S N -0.175 115.578 115.700 0.087 0.000 2.549 2 S HA 0.327 4.853 4.470 0.093 0.000 0.280 2 S C -0.634 174.095 174.600 0.215 0.000 1.109 2 S CA -0.510 57.756 58.200 0.110 0.000 0.905 2 S CB 1.969 65.194 63.200 0.041 0.000 1.081 2 S HN -0.043 8.310 8.310 0.073 0.000 0.477 3 H N 1.644 120.714 119.070 0.000 0.000 2.767 3 H HA 0.120 4.676 4.556 -0.000 0.000 0.380 3 H C -0.794 174.533 175.328 -0.001 0.000 1.409 3 H CA 0.271 56.319 56.048 -0.000 0.000 1.463 3 H CB 0.608 30.371 29.762 0.000 0.000 1.514 3 H HN 0.277 8.676 8.280 0.200 0.000 0.619 4 M N 0.122 119.791 119.600 0.115 0.000 3.114 4 M HA 0.172 4.687 4.480 0.057 0.000 0.386 4 M C -1.281 175.045 176.300 0.044 0.000 1.417 4 M CA 0.413 55.748 55.300 0.058 0.000 0.785 4 M CB 0.256 32.873 32.600 0.028 0.000 1.413 4 M HN 0.284 8.623 8.290 0.083 0.000 0.498 5 E N -1.202 119.036 120.200 0.062 0.000 2.586 5 E HA 0.022 4.389 4.350 0.028 0.000 0.225 5 E C -0.259 176.369 176.600 0.047 0.000 1.064 5 E CA 0.528 56.953 56.400 0.042 0.000 1.695 5 E CB 1.171 30.890 29.700 0.032 0.000 2.917 5 E HN 0.033 8.452 8.360 0.099 0.000 1.096 6 E N 0.047 120.291 120.200 0.073 0.000 2.605 6 E HA -0.061 4.315 4.350 0.043 0.000 0.255 6 E C -1.039 175.577 176.600 0.028 0.000 1.369 6 E CA 0.367 56.798 56.400 0.053 0.000 1.017 6 E CB 0.795 30.539 29.700 0.073 0.000 1.086 6 E HN -0.085 8.342 8.360 0.113 0.000 0.605 7 D N -0.087 120.321 120.400 0.013 0.000 4.028 7 D HA -0.094 4.547 4.640 0.001 0.000 0.233 7 D C -1.389 174.915 176.300 0.006 0.000 1.080 7 D CA -0.253 53.749 54.000 0.004 0.000 1.181 7 D CB 0.242 41.040 40.800 -0.004 0.000 0.815 7 D HN -0.178 8.200 8.370 0.013 0.000 0.401 8 P HA -0.037 4.386 4.420 0.006 0.000 0.211 8 P C -0.523 176.778 177.300 0.000 0.000 1.191 8 P CA 1.505 64.608 63.100 0.004 0.000 0.909 8 P CB 0.635 32.338 31.700 0.005 0.000 0.770 9 C N -1.915 117.384 119.300 -0.000 0.000 2.778 9 C HA 0.225 4.681 4.460 -0.006 0.000 0.252 9 C C -1.572 173.416 174.990 -0.004 0.000 1.693 9 C CA -0.906 58.110 59.018 -0.003 0.000 1.724 9 C CB -0.797 26.942 27.740 -0.002 0.000 3.153 9 C HN -0.344 7.887 8.230 0.001 0.000 0.493 10 E N -3.043 117.155 120.200 -0.003 0.000 2.328 10 E HA -0.402 4.168 4.350 -0.001 -0.220 0.233 10 E C 0.251 176.856 176.600 0.007 0.000 1.219 10 E CA 1.008 57.407 56.400 -0.001 0.000 0.717 10 E CB -2.097 27.598 29.700 -0.008 0.000 1.210 10 E HN 0.295 8.717 8.360 -0.003 -0.064 0.381 11 C N -3.591 115.713 119.300 0.007 0.000 2.398 11 C HA -0.297 4.169 4.460 0.010 0.000 0.282 11 C C 1.166 176.165 174.990 0.015 0.000 1.275 11 C CA 2.073 61.097 59.018 0.010 0.000 1.797 11 C CB -0.937 26.808 27.740 0.008 0.000 1.991 11 C HN 0.467 8.692 8.230 0.004 0.008 0.505 12 K N -4.710 115.699 120.400 0.016 0.000 2.440 12 K HA 0.032 4.366 4.320 0.024 0.000 0.207 12 K C 1.009 177.628 176.600 0.032 0.000 1.112 12 K CA 0.843 57.143 56.287 0.021 0.000 1.036 12 K CB 1.045 33.553 32.500 0.013 0.000 0.935 12 K HN -0.025 8.197 8.250 0.011 0.035 0.564 13 S N 1.733 117.451 115.700 0.029 0.000 2.446 13 S HA -0.159 4.338 4.470 0.045 0.000 0.225 13 S C 1.512 176.155 174.600 0.072 0.000 1.016 13 S CA 3.891 62.115 58.200 0.039 0.000 0.943 13 S CB 0.028 63.236 63.200 0.013 0.000 0.786 13 S HN -0.065 8.118 8.310 0.018 0.138 0.508 14 I N 1.172 121.778 120.570 0.060 0.000 2.480 14 I HA -0.265 3.945 4.170 0.068 0.000 0.251 14 I C 1.000 177.217 176.117 0.167 0.000 1.124 14 I CA 3.990 65.343 61.300 0.088 0.000 1.444 14 I CB 0.446 38.468 38.000 0.037 0.000 1.098 14 I HN -0.172 8.040 8.210 0.039 0.022 0.428 15 V N -1.985 117.992 119.914 0.105 0.000 3.129 15 V HA -0.342 3.837 4.120 0.098 0.000 0.259 15 V C 1.059 177.199 176.094 0.077 0.000 1.116 15 V CA 3.066 65.418 62.300 0.086 0.000 1.127 15 V CB -1.024 30.828 31.823 0.048 0.000 0.742 15 V HN -0.065 8.169 8.190 0.073 0.000 0.474 16 K N 1.467 121.921 120.400 0.090 0.000 2.062 16 K HA -0.233 4.108 4.320 0.034 0.000 0.205 16 K C 1.391 178.044 176.600 0.089 0.000 1.051 16 K CA 2.893 59.221 56.287 0.068 0.000 0.941 16 K CB -0.536 32.004 32.500 0.066 0.000 0.719 16 K HN -0.398 7.687 8.250 0.097 0.224 0.440 17 F N 0.316 120.262 119.950 -0.007 0.000 2.259 17 F HA -0.257 4.267 4.527 -0.006 0.000 0.298 17 F C 1.395 177.192 175.800 -0.005 0.000 1.088 17 F CA 2.772 60.769 58.000 -0.006 0.000 1.358 17 F CB 0.154 39.151 39.000 -0.005 0.000 1.040 17 F HN -0.642 7.841 8.300 0.304 0.000 0.505 18 Q N -0.735 119.041 119.800 -0.041 0.000 2.061 18 Q HA -0.430 3.752 4.340 -0.264 0.000 0.204 18 Q C 2.274 178.137 176.000 -0.228 0.000 0.984 18 Q CA 3.337 59.045 55.803 -0.159 0.000 0.846 18 Q CB -0.294 28.465 28.738 0.035 0.000 0.902 18 Q HN -0.463 7.825 8.270 0.215 0.112 0.421 19 T N -0.437 114.035 114.554 -0.137 0.000 2.803 19 T HA -0.296 4.178 4.350 -0.093 -0.180 0.269 19 T C 1.636 176.236 174.700 -0.167 0.000 1.052 19 T CA 4.204 66.235 62.100 -0.115 0.000 1.136 19 T CB -0.529 68.300 68.868 -0.064 0.000 0.864 19 T HN -0.555 7.639 8.240 -0.076 0.000 0.467 20 K N -0.431 119.822 120.400 -0.245 0.000 2.148 20 K HA -0.136 4.091 4.320 -0.155 0.000 0.204 20 K C 2.151 178.566 176.600 -0.308 0.000 1.050 20 K CA 2.652 58.789 56.287 -0.251 0.000 0.942 20 K CB -0.690 31.645 32.500 -0.275 0.000 0.724 20 K HN -0.677 7.281 8.250 -0.270 0.130 0.446 21 V N -0.319 119.322 119.914 -0.455 0.000 3.129 21 V HA -0.279 3.668 4.120 -0.289 0.000 0.259 21 V C 1.951 177.934 176.094 -0.185 0.000 1.116 21 V CA 2.562 64.654 62.300 -0.347 0.000 1.127 21 V CB -0.128 31.417 31.823 -0.464 0.000 0.742 21 V HN -0.303 7.399 8.190 -0.575 0.143 0.474 22 E N 0.939 121.042 120.200 -0.163 0.000 2.046 22 E HA -0.283 4.020 4.350 -0.079 0.000 0.190 22 E C 2.452 179.006 176.600 -0.077 0.000 0.982 22 E CA 3.916 60.258 56.400 -0.096 0.000 0.800 22 E CB -0.180 29.471 29.700 -0.082 0.000 0.756 22 E HN -0.171 7.890 8.360 -0.198 0.180 0.449 23 E N -0.948 119.203 120.200 -0.082 0.000 2.112 23 E HA -0.219 4.102 4.350 -0.048 0.000 0.190 23 E C 2.528 179.093 176.600 -0.058 0.000 0.979 23 E CA 2.456 58.820 56.400 -0.060 0.000 0.814 23 E CB 0.070 29.736 29.700 -0.058 0.000 0.762 23 E HN -0.484 7.815 8.360 -0.101 0.000 0.460 24 L N 0.063 121.240 121.223 -0.076 0.000 2.027 24 L HA -0.251 4.060 4.340 -0.047 0.000 0.206 24 L C 1.723 178.564 176.870 -0.048 0.000 1.074 24 L CA 2.929 57.732 54.840 -0.061 0.000 0.745 24 L CB -0.047 41.964 42.059 -0.080 0.000 0.898 24 L HN -0.350 7.819 8.230 -0.102 0.000 0.433 25 I N -1.580 118.957 120.570 -0.055 0.000 2.208 25 I HA -0.650 3.502 4.170 -0.030 0.000 0.245 25 I C 1.177 177.277 176.117 -0.029 0.000 1.097 25 I CA 3.998 65.275 61.300 -0.038 0.000 1.363 25 I CB -0.241 37.734 38.000 -0.041 0.000 1.051 25 I HN -0.349 7.708 8.210 -0.075 0.108 0.413 26 N N -0.714 117.967 118.700 -0.033 0.000 2.104 26 N HA -0.350 4.377 4.740 -0.021 0.000 0.190 26 N C 1.902 177.400 175.510 -0.021 0.000 1.024 26 N CA 3.474 56.509 53.050 -0.025 0.000 0.853 26 N CB 0.104 38.574 38.487 -0.027 0.000 1.008 26 N HN -0.607 7.743 8.380 -0.041 0.006 0.424 27 T N 2.500 117.040 114.554 -0.023 0.000 2.833 27 T HA -0.254 4.087 4.350 -0.016 0.000 0.269 27 T C 1.829 176.521 174.700 -0.015 0.000 1.054 27 T CA 4.542 66.632 62.100 -0.018 0.000 1.135 27 T CB -0.367 68.489 68.868 -0.020 0.000 0.869 27 T HN -0.321 7.826 8.240 -0.029 0.076 0.466 28 L N 0.796 122.010 121.223 -0.015 0.000 2.056 28 L HA -0.319 4.015 4.340 -0.009 0.000 0.207 28 L C 1.624 178.489 176.870 -0.009 0.000 1.078 28 L CA 3.681 58.515 54.840 -0.011 0.000 0.749 28 L CB -0.242 41.810 42.059 -0.011 0.000 0.901 28 L HN -0.373 7.714 8.230 -0.019 0.131 0.433 29 Q N -2.241 117.553 119.800 -0.011 0.000 2.436 29 Q HA -0.333 4.002 4.340 -0.007 0.000 0.209 29 Q C 2.662 178.657 176.000 -0.008 0.000 0.965 29 Q CA 2.794 58.592 55.803 -0.009 0.000 0.910 29 Q CB -0.256 28.476 28.738 -0.010 0.000 0.980 29 Q HN -0.325 7.937 8.270 -0.013 0.000 0.491 30 Q N 0.120 119.914 119.800 -0.009 0.000 2.061 30 Q HA -0.189 4.146 4.340 -0.008 0.000 0.195 30 Q C 2.217 178.213 176.000 -0.007 0.000 0.967 30 Q CA 3.258 59.056 55.803 -0.008 0.000 0.829 30 Q CB 0.075 28.807 28.738 -0.010 0.000 0.900 30 Q HN -0.312 7.834 8.270 -0.011 0.118 0.450 31 K N -0.669 119.727 120.400 -0.007 0.000 2.362 31 K HA -0.251 4.067 4.320 -0.005 0.000 0.200 31 K C 2.727 179.324 176.600 -0.004 0.000 1.046 31 K CA 2.914 59.198 56.287 -0.005 0.000 0.952 31 K CB -0.191 32.306 32.500 -0.005 0.000 0.753 31 K HN -0.389 7.856 8.250 -0.008 0.000 0.466 32 L N -0.433 120.787 121.223 -0.004 0.000 2.102 32 L HA -0.215 4.123 4.340 -0.003 0.000 0.202 32 L C 0.923 177.791 176.870 -0.003 0.000 1.076 32 L CA 3.068 57.906 54.840 -0.004 0.000 0.761 32 L CB 0.060 42.117 42.059 -0.004 0.000 0.921 32 L HN -0.384 7.770 8.230 -0.005 0.073 0.444 33 E N -0.632 119.565 120.200 -0.004 0.000 2.338 33 E HA -0.308 4.040 4.350 -0.003 0.000 0.197 33 E C 1.847 178.445 176.600 -0.003 0.000 1.007 33 E CA 2.754 59.151 56.400 -0.004 0.000 0.849 33 E CB -0.148 29.549 29.700 -0.005 0.000 0.774 33 E HN -0.353 8.004 8.360 -0.005 0.000 0.506 34 A N -1.077 121.741 122.820 -0.004 0.000 1.984 34 A HA 0.033 4.352 4.320 -0.003 0.000 0.214 34 A C 1.698 179.280 177.584 -0.003 0.000 1.173 34 A CA 2.448 54.483 52.037 -0.003 0.000 0.673 34 A CB -0.186 18.812 19.000 -0.004 0.000 0.830 34 A HN -0.418 7.575 8.150 -0.004 0.154 0.453 35 V N 0.057 119.969 119.914 -0.003 0.000 2.427 35 V HA -0.408 3.711 4.120 -0.002 0.000 0.248 35 V C 1.651 177.744 176.094 -0.002 0.000 1.051 35 V CA 3.003 65.302 62.300 -0.002 0.000 1.048 35 V CB -0.613 31.209 31.823 -0.002 0.000 0.666 35 V HN -0.421 7.664 8.190 -0.003 0.103 0.456 36 A N -1.784 121.035 122.820 -0.002 0.000 2.015 36 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 36 A C 1.787 179.370 177.584 -0.002 0.000 1.163 36 A CA 3.208 55.245 52.037 -0.002 0.000 0.646 36 A CB -0.667 18.332 19.000 -0.002 0.000 0.806 36 A HN -0.128 8.013 8.150 -0.002 0.008 0.448 37 K N -2.356 118.043 120.400 -0.002 0.000 2.228 37 K HA -0.128 4.440 4.320 -0.002 -0.249 0.202 37 K C 2.400 178.999 176.600 -0.002 0.000 1.051 37 K CA 2.726 59.012 56.287 -0.002 0.000 0.960 37 K CB 0.008 32.507 32.500 -0.002 0.000 0.743 37 K HN -0.426 7.673 8.250 -0.002 0.150 0.458 38 R N -0.885 119.614 120.500 -0.002 0.000 2.127 38 R HA -0.173 4.166 4.340 -0.001 0.000 0.217 38 R C 2.221 178.520 176.300 -0.001 0.000 1.074 38 R CA 2.637 58.737 56.100 -0.001 0.000 0.991 38 R CB -0.075 30.224 30.300 -0.001 0.000 0.895 38 R HN -0.477 7.652 8.270 -0.002 0.140 0.450 39 I N 0.022 120.591 120.570 -0.001 0.000 2.226 39 I HA -0.431 3.739 4.170 -0.001 0.000 0.245 39 I C 1.825 177.942 176.117 -0.001 0.000 1.100 39 I CA 3.353 64.653 61.300 -0.001 0.000 1.374 39 I CB -0.652 37.347 38.000 -0.001 0.000 1.057 39 I HN 0.076 8.204 8.210 -0.001 0.081 0.413 40 E N -0.553 119.646 120.200 -0.001 0.000 2.153 40 E HA -0.344 4.006 4.350 -0.001 0.000 0.194 40 E C 2.020 178.620 176.600 -0.001 0.000 0.988 40 E CA 2.952 59.351 56.400 -0.001 0.000 0.811 40 E CB -0.949 28.750 29.700 -0.001 0.000 0.746 40 E HN -0.376 7.983 8.360 -0.001 0.000 0.466 41 A N -0.272 122.547 122.820 -0.001 0.000 1.940 41 A HA -0.178 4.322 4.320 -0.001 -0.181 0.219 41 A C 2.260 179.844 177.584 -0.001 0.000 1.176 41 A CA 2.698 54.734 52.037 -0.001 0.000 0.631 41 A CB -0.541 18.459 19.000 -0.001 0.000 0.814 41 A HN -0.534 7.495 8.150 -0.001 0.120 0.446 42 L N -2.983 118.239 121.223 -0.001 0.000 2.240 42 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 42 L C 2.046 178.916 176.870 -0.001 0.000 1.106 42 L CA 1.538 56.378 54.840 -0.001 0.000 0.793 42 L CB -1.238 40.821 42.059 -0.001 0.000 0.927 42 L HN -0.735 7.384 8.230 -0.001 0.110 0.446 43 E N -0.552 119.648 120.200 -0.001 0.000 2.338 43 E HA -0.354 3.996 4.350 -0.000 0.000 0.197 43 E C 2.676 179.276 176.600 -0.001 0.000 1.007 43 E CA 2.948 59.348 56.400 -0.001 0.000 0.849 43 E CB -0.892 28.808 29.700 -0.001 0.000 0.774 43 E HN 0.012 8.235 8.360 -0.001 0.137 0.506 44 N N 0.077 118.777 118.700 -0.001 0.000 2.396 44 N HA -0.166 4.574 4.740 -0.001 0.000 0.180 44 N C 0.953 176.463 175.510 -0.001 0.000 1.028 44 N CA 2.571 55.620 53.050 -0.001 0.000 0.893 44 N CB 0.030 38.517 38.487 -0.001 0.000 0.967 44 N HN -0.284 7.918 8.380 -0.001 0.177 0.440 45 K N -2.912 117.488 120.400 -0.000 0.000 2.380 45 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 45 K C 0.223 176.823 176.600 -0.000 0.000 1.070 45 K CA 0.669 56.955 56.287 -0.000 0.000 1.040 45 K CB 0.786 33.286 32.500 -0.000 0.000 0.903 45 K HN -0.541 7.559 8.250 -0.000 0.150 0.549 46 I N -2.038 118.531 120.570 -0.000 0.000 3.645 46 I HA 0.010 4.180 4.170 -0.000 0.000 0.300 46 I C 0.788 176.905 176.117 -0.000 0.000 1.260 46 I CA -1.209 60.091 61.300 -0.000 0.000 1.365 46 I CB 0.405 38.405 38.000 -0.000 0.000 1.077 46 I HN -0.231 7.869 8.210 -0.000 0.110 0.439 47 I N 0.000 120.570 120.570 -0.000 0.000 0.000 47 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 47 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 47 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 47 I HN 0.000 8.120 8.210 -0.000 0.090 0.000