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 3a0h_1_K DATA FIRST_RESID 10 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFFALAFVV QAAVGF 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.609 176.600 0.015 0.000 0.988 10 K CA 0.000 56.300 56.287 0.021 0.000 0.838 10 K CB 0.000 32.510 32.500 0.016 0.000 1.064 11 L N 2.498 123.738 121.223 0.028 0.000 2.335 11 L HA 0.654 4.994 4.340 0.000 0.000 0.268 11 L C -1.969 174.946 176.870 0.075 0.000 1.016 11 L CA -2.427 52.416 54.840 0.005 0.000 0.805 11 L CB 0.727 42.760 42.059 -0.042 0.000 1.311 11 L HN 0.419 nan 8.230 nan 0.000 0.456 12 P HA -0.054 nan 4.420 nan 0.000 0.264 12 P C 0.224 177.653 177.300 0.215 0.000 1.179 12 P CA 0.146 63.361 63.100 0.190 0.000 0.763 12 P CB 0.576 32.452 31.700 0.293 0.000 0.806 13 E N 3.699 123.967 120.200 0.115 0.000 2.136 13 E HA -0.289 4.061 4.350 0.000 0.000 0.208 13 E C 1.735 178.370 176.600 0.059 0.000 1.035 13 E CA 2.289 58.735 56.400 0.076 0.000 0.838 13 E CB -0.765 28.959 29.700 0.040 0.000 0.748 13 E HN 0.505 nan 8.360 nan 0.000 0.459 14 A N -1.280 121.539 122.820 -0.001 0.000 2.216 14 A HA -0.111 4.209 4.320 0.000 0.000 0.214 14 A C 1.223 178.670 177.584 -0.229 0.000 1.160 14 A CA 1.048 52.998 52.037 -0.145 0.000 0.725 14 A CB -0.553 18.283 19.000 -0.273 0.000 0.784 14 A HN 0.433 nan 8.150 nan 0.000 0.472 15 Y N -1.572 118.747 120.300 0.031 0.000 2.449 15 Y HA 0.340 4.890 4.550 0.000 0.000 0.254 15 Y C 2.364 178.361 175.900 0.162 0.000 1.140 15 Y CA -0.149 57.984 58.100 0.054 0.000 1.272 15 Y CB -0.213 38.232 38.460 -0.025 0.000 1.114 15 Y HN 0.295 nan 8.280 nan 0.000 0.525 16 A N 1.282 124.241 122.820 0.232 0.000 1.984 16 A HA -0.331 3.989 4.320 0.000 0.000 0.224 16 A C 2.067 179.762 177.584 0.185 0.000 1.256 16 A CA 2.745 54.882 52.037 0.167 0.000 0.679 16 A CB -1.251 17.808 19.000 0.098 0.000 0.829 16 A HN 0.566 nan 8.150 nan 0.000 0.483 17 I N -2.533 118.176 120.570 0.230 0.000 2.248 17 I HA -0.259 3.911 4.170 0.000 0.000 0.248 17 I C 1.681 177.835 176.117 0.062 0.000 1.107 17 I CA 1.458 62.841 61.300 0.139 0.000 1.373 17 I CB -0.455 37.635 38.000 0.149 0.000 1.055 17 I HN 0.306 nan 8.210 nan 0.000 0.418 18 F N 0.523 120.521 119.950 0.079 0.000 2.727 18 F HA 0.063 4.590 4.527 0.000 0.000 0.302 18 F C 1.773 177.598 175.800 0.043 0.000 1.097 18 F CA -0.178 57.862 58.000 0.067 0.000 1.330 18 F CB -0.763 38.295 39.000 0.096 0.000 1.084 18 F HN 0.037 nan 8.300 nan 0.000 0.578 19 D N 1.529 122.041 120.400 0.186 0.000 2.172 19 D HA -0.195 4.445 4.640 0.000 0.000 0.196 19 D C -0.696 175.650 176.300 0.076 0.000 0.999 19 D CA 1.739 55.803 54.000 0.107 0.000 0.856 19 D CB -0.769 40.074 40.800 0.071 0.000 0.934 19 D HN 0.108 nan 8.370 nan 0.000 0.453 20 P HA -0.143 nan 4.420 nan 0.000 0.215 20 P C 1.414 178.735 177.300 0.034 0.000 1.157 20 P CA 0.892 64.004 63.100 0.020 0.000 0.874 20 P CB 0.074 31.761 31.700 -0.021 0.000 0.790 21 L N -1.134 120.129 121.223 0.068 0.000 2.068 21 L HA -0.080 4.260 4.340 0.000 0.000 0.204 21 L C 2.415 179.331 176.870 0.077 0.000 1.076 21 L CA 1.570 56.461 54.840 0.085 0.000 0.753 21 L CB -1.830 40.325 42.059 0.160 0.000 0.910 21 L HN -0.116 nan 8.230 nan 0.000 0.439 22 V N 0.279 120.252 119.914 0.097 0.000 2.363 22 V HA -0.350 3.770 4.120 0.000 0.000 0.254 22 V C 2.149 178.260 176.094 0.027 0.000 1.074 22 V CA 2.057 64.386 62.300 0.049 0.000 1.069 22 V CB -0.904 30.943 31.823 0.040 0.000 0.659 22 V HN 0.373 nan 8.190 nan 0.000 0.455 23 D N -0.119 120.301 120.400 0.033 0.000 2.104 23 D HA -0.144 4.496 4.640 0.000 0.000 0.194 23 D C 2.000 178.307 176.300 0.012 0.000 0.994 23 D CA 1.717 55.727 54.000 0.018 0.000 0.830 23 D CB -0.109 40.702 40.800 0.018 0.000 0.959 23 D HN 0.367 nan 8.370 nan 0.000 0.452 24 V N 0.334 120.258 119.914 0.017 0.000 2.535 24 V HA -0.101 4.019 4.120 0.000 0.000 0.246 24 V C 2.324 178.422 176.094 0.007 0.000 1.045 24 V CA 0.557 62.864 62.300 0.011 0.000 1.058 24 V CB -0.591 31.241 31.823 0.015 0.000 0.689 24 V HN 0.256 nan 8.190 nan 0.000 0.461 25 L N 0.998 122.228 121.223 0.011 0.000 2.166 25 L HA -0.258 4.082 4.340 0.000 0.000 0.228 25 L C 0.303 177.161 176.870 -0.020 0.000 1.101 25 L CA 2.386 57.225 54.840 -0.001 0.000 0.821 25 L CB -2.498 39.559 42.059 -0.004 0.000 0.908 25 L HN 0.399 nan 8.230 nan 0.000 0.447 26 P HA -0.077 nan 4.420 nan 0.000 0.223 26 P C 1.772 179.053 177.300 -0.031 0.000 1.151 26 P CA 1.137 64.219 63.100 -0.030 0.000 0.787 26 P CB -0.001 31.684 31.700 -0.024 0.000 0.788 27 V N 0.781 120.683 119.914 -0.019 0.000 2.490 27 V HA -0.227 3.893 4.120 0.000 0.000 0.250 27 V C 2.704 178.789 176.094 -0.015 0.000 1.061 27 V CA 1.247 63.538 62.300 -0.015 0.000 1.064 27 V CB -1.211 30.608 31.823 -0.006 0.000 0.670 27 V HN -0.014 nan 8.190 nan 0.000 0.461 28 I N 0.201 120.760 120.570 -0.019 0.000 2.091 28 I HA -0.217 3.953 4.170 0.000 0.000 0.240 28 I C 0.431 176.489 176.117 -0.100 0.000 1.046 28 I CA 2.269 63.555 61.300 -0.023 0.000 1.306 28 I CB -2.945 35.014 38.000 -0.069 0.000 1.018 28 I HN 0.319 nan 8.210 nan 0.000 0.404 29 P HA -0.206 nan 4.420 nan 0.000 0.219 29 P C 2.244 179.513 177.300 -0.053 0.000 1.159 29 P CA 1.848 64.820 63.100 -0.214 0.000 0.944 29 P CB -0.107 31.522 31.700 -0.119 0.000 0.792 30 V N -0.573 119.343 119.914 0.003 0.000 2.231 30 V HA -0.295 3.825 4.120 0.000 0.000 0.250 30 V C 2.485 178.622 176.094 0.072 0.000 1.058 30 V CA 2.039 64.363 62.300 0.041 0.000 1.022 30 V CB -1.466 30.349 31.823 -0.012 0.000 0.640 30 V HN 0.107 nan 8.190 nan 0.000 0.445 31 L N -1.355 119.919 121.223 0.086 0.000 2.198 31 L HA -0.299 4.041 4.340 0.000 0.000 0.218 31 L C 2.398 179.429 176.870 0.268 0.000 1.084 31 L CA 1.789 56.714 54.840 0.142 0.000 0.779 31 L CB -0.856 41.325 42.059 0.204 0.000 0.890 31 L HN 0.306 nan 8.230 nan 0.000 0.439 32 F N -0.649 119.305 119.950 0.007 0.000 2.163 32 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 32 F C 2.405 178.280 175.800 0.125 0.000 1.094 32 F CA 0.881 58.915 58.000 0.056 0.000 1.290 32 F CB -1.015 38.024 39.000 0.066 0.000 1.017 32 F HN 0.039 nan 8.300 nan 0.000 0.483 33 F N 0.411 120.450 119.950 0.148 0.000 2.216 33 F HA -0.067 4.460 4.527 0.000 0.000 0.300 33 F C 2.132 177.883 175.800 -0.082 0.000 1.085 33 F CA 0.909 58.922 58.000 0.022 0.000 1.326 33 F CB -0.210 38.769 39.000 -0.035 0.000 1.027 33 F HN -0.066 nan 8.300 nan 0.000 0.497 34 A N 1.705 124.330 122.820 -0.326 0.000 1.834 34 A HA -0.228 4.092 4.320 0.000 0.000 0.216 34 A C 2.051 179.594 177.584 -0.069 0.000 1.203 34 A CA 1.797 53.585 52.037 -0.414 0.000 0.621 34 A CB -1.427 17.389 19.000 -0.307 0.000 0.841 34 A HN 0.502 nan 8.150 nan 0.000 0.446 35 L N -0.100 121.106 121.223 -0.028 0.000 2.021 35 L HA -0.225 4.115 4.340 0.000 0.000 0.215 35 L C 2.766 179.692 176.870 0.092 0.000 1.074 35 L CA 2.486 57.319 54.840 -0.011 0.000 0.760 35 L CB -0.859 41.119 42.059 -0.135 0.000 0.889 35 L HN 0.452 nan 8.230 nan 0.000 0.433 36 A N -1.363 121.547 122.820 0.151 0.000 2.067 36 A HA -0.317 4.003 4.320 0.000 0.000 0.224 36 A C 2.249 180.076 177.584 0.405 0.000 1.172 36 A CA 2.450 54.641 52.037 0.255 0.000 0.662 36 A CB -1.190 18.012 19.000 0.336 0.000 0.814 36 A HN 0.578 nan 8.150 nan 0.000 0.468 37 F N -1.723 118.312 119.950 0.143 0.000 2.179 37 F HA -0.078 4.449 4.527 -0.000 0.000 0.292 37 F C 2.462 178.295 175.800 0.055 0.000 1.089 37 F CA 0.691 58.781 58.000 0.150 0.000 1.295 37 F CB -0.156 38.954 39.000 0.183 0.000 1.041 37 F HN 0.057 nan 8.300 nan 0.000 0.487 38 V N -0.110 119.929 119.914 0.209 0.000 2.278 38 V HA -0.332 3.788 4.120 0.000 0.000 0.251 38 V C 2.190 178.284 176.094 0.001 0.000 1.062 38 V CA 1.809 64.150 62.300 0.069 0.000 1.038 38 V CB -0.401 31.441 31.823 0.032 0.000 0.646 38 V HN 0.168 nan 8.190 nan 0.000 0.447 39 V N -1.036 118.885 119.914 0.012 0.000 2.270 39 V HA -0.270 3.850 4.120 0.000 0.000 0.245 39 V C 2.474 178.525 176.094 -0.072 0.000 1.043 39 V CA 2.243 64.527 62.300 -0.026 0.000 1.014 39 V CB -0.524 31.295 31.823 -0.007 0.000 0.645 39 V HN 0.544 nan 8.190 nan 0.000 0.447 40 Q N -0.074 119.698 119.800 -0.048 0.000 2.248 40 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 40 Q C 2.048 177.760 176.000 -0.480 0.000 0.984 40 Q CA 1.988 57.719 55.803 -0.120 0.000 0.875 40 Q CB -0.588 28.173 28.738 0.038 0.000 0.910 40 Q HN 0.684 nan 8.270 nan 0.000 0.433 41 A N -0.611 121.952 122.820 -0.428 0.000 1.898 41 A HA 0.131 4.451 4.320 0.000 0.000 0.214 41 A C 2.177 179.533 177.584 -0.380 0.000 1.183 41 A CA 1.315 53.007 52.037 -0.574 0.000 0.622 41 A CB -0.748 18.086 19.000 -0.276 0.000 0.824 41 A HN 0.385 nan 8.150 nan 0.000 0.444 42 A N -0.426 122.261 122.820 -0.221 0.000 1.969 42 A HA 0.061 4.381 4.320 0.000 0.000 0.218 42 A C 1.525 179.015 177.584 -0.156 0.000 1.169 42 A CA 1.574 53.521 52.037 -0.150 0.000 0.635 42 A CB -0.588 18.356 19.000 -0.094 0.000 0.810 42 A HN 0.467 nan 8.150 nan 0.000 0.445 43 V N 0.370 120.176 119.914 -0.179 0.000 3.350 43 V HA 0.267 4.387 4.120 0.000 0.000 0.354 43 V C 1.648 177.637 176.094 -0.175 0.000 1.257 43 V CA 0.302 62.520 62.300 -0.137 0.000 1.323 43 V CB -1.355 30.416 31.823 -0.086 0.000 1.201 43 V HN 0.774 nan 8.190 nan 0.000 0.447 44 G N 0.971 109.617 108.800 -0.258 0.000 2.453 44 G HA2 -0.349 3.611 3.960 0.000 0.000 0.313 44 G HA3 -0.349 3.611 3.960 0.000 0.000 0.313 44 G C 0.287 175.125 174.900 -0.104 0.000 0.948 44 G CA 0.804 45.759 45.100 -0.242 0.000 0.846 44 G HN 0.484 nan 8.290 nan 0.000 0.512 45 F N 0.000 119.921 119.950 -0.049 0.000 2.286 45 F HA 0.000 4.527 4.527 0.000 0.000 0.279 45 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 45 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 45 F HN 0.000 nan 8.300 nan 0.000 0.574