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 3a0b_1_X DATA FIRST_RESID 11 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQID 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.683 174.700 -0.028 0.000 1.109 11 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 11 T CB 0.000 68.871 68.868 0.005 0.000 0.612 12 I N 0.846 121.387 120.570 -0.049 0.000 6.833 12 I HA -0.176 3.994 4.170 0.000 0.000 0.126 12 I C 0.041 176.120 176.117 -0.064 0.000 1.810 12 I CA 0.858 62.120 61.300 -0.062 0.000 2.119 12 I CB -1.498 36.485 38.000 -0.029 0.000 3.512 12 I HN 0.836 nan 8.210 nan 0.000 0.194 13 T N 4.808 119.313 114.554 -0.082 0.000 2.899 13 T HA 0.396 4.747 4.350 0.000 0.000 0.284 13 T C -1.004 173.652 174.700 -0.072 0.000 1.004 13 T CA -0.299 61.762 62.100 -0.065 0.000 1.043 13 T CB 1.396 70.228 68.868 -0.060 0.000 1.013 13 T HN 0.346 nan 8.240 nan 0.000 0.518 14 P HA -0.056 nan 4.420 nan 0.000 0.223 14 P C 1.151 178.427 177.300 -0.039 0.000 1.151 14 P CA 0.835 63.911 63.100 -0.040 0.000 0.787 14 P CB 0.202 31.886 31.700 -0.025 0.000 0.788 15 S N -1.615 114.059 115.700 -0.042 0.000 2.517 15 S HA 0.061 4.531 4.470 0.000 0.000 0.214 15 S C 1.831 176.418 174.600 -0.022 0.000 0.991 15 S CA -0.423 57.762 58.200 -0.024 0.000 0.906 15 S CB -0.910 62.273 63.200 -0.028 0.000 0.789 15 S HN -0.045 nan 8.310 nan 0.000 0.513 16 L N 1.958 123.125 121.223 -0.093 0.000 2.044 16 L HA 0.057 4.397 4.340 0.000 0.000 0.205 16 L C 2.467 179.132 176.870 -0.342 0.000 1.075 16 L CA 2.101 56.830 54.840 -0.184 0.000 0.747 16 L CB -0.901 40.989 42.059 -0.281 0.000 0.903 16 L HN 0.447 nan 8.230 nan 0.000 0.435 17 K N -0.256 119.971 120.400 -0.289 0.000 2.001 17 K HA -0.193 4.127 4.320 0.000 0.000 0.214 17 K C 1.929 178.503 176.600 -0.044 0.000 1.050 17 K CA 1.947 58.110 56.287 -0.206 0.000 0.934 17 K CB -0.567 31.873 32.500 -0.099 0.000 0.718 17 K HN 0.400 nan 8.250 nan 0.000 0.443 18 G N 0.491 109.294 108.800 0.005 0.000 2.475 18 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 18 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 18 G C 1.307 176.298 174.900 0.152 0.000 1.125 18 G CA 0.810 45.948 45.100 0.064 0.000 0.755 18 G HN 0.456 nan 8.290 nan 0.000 0.565 19 F N 0.626 120.567 119.950 -0.016 0.000 2.259 19 F HA 0.192 4.719 4.527 0.000 0.000 0.298 19 F C 1.991 177.923 175.800 0.220 0.000 1.088 19 F CA -0.113 57.922 58.000 0.058 0.000 1.358 19 F CB -0.213 38.801 39.000 0.024 0.000 1.040 19 F HN 0.087 nan 8.300 nan 0.000 0.505 20 F N 0.583 120.424 119.950 -0.183 0.000 2.074 20 F HA -0.071 4.456 4.527 0.000 0.000 0.293 20 F C 2.560 178.256 175.800 -0.172 0.000 1.116 20 F CA 0.832 58.657 58.000 -0.290 0.000 1.212 20 F CB -1.425 37.481 39.000 -0.155 0.000 0.998 20 F HN -0.101 nan 8.300 nan 0.000 0.471 21 I N -0.029 120.623 120.570 0.136 0.000 2.300 21 I HA -0.315 3.855 4.170 0.000 0.000 0.252 21 I C 2.532 178.675 176.117 0.043 0.000 1.119 21 I CA 1.642 62.983 61.300 0.068 0.000 1.384 21 I CB -0.989 37.047 38.000 0.060 0.000 1.062 21 I HN 0.185 nan 8.210 nan 0.000 0.426 22 G N 0.247 109.086 108.800 0.066 0.000 2.408 22 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 22 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 22 G C 1.553 176.466 174.900 0.021 0.000 1.156 22 G CA 0.080 45.223 45.100 0.072 0.000 0.793 22 G HN 0.156 nan 8.290 nan 0.000 0.535 23 L N 0.787 121.974 121.223 -0.060 0.000 1.994 23 L HA -0.026 4.314 4.340 0.000 0.000 0.208 23 L C 2.798 179.613 176.870 -0.090 0.000 1.071 23 L CA 1.797 56.560 54.840 -0.128 0.000 0.745 23 L CB -0.698 41.175 42.059 -0.310 0.000 0.892 23 L HN 0.373 nan 8.230 nan 0.000 0.431 24 L N -2.493 118.680 121.223 -0.083 0.000 1.994 24 L HA -0.138 4.202 4.340 0.000 0.000 0.208 24 L C 2.476 179.322 176.870 -0.039 0.000 1.071 24 L CA 2.270 57.071 54.840 -0.065 0.000 0.745 24 L CB -1.796 40.232 42.059 -0.051 0.000 0.892 24 L HN 0.136 nan 8.230 nan 0.000 0.431 25 S N 0.120 115.808 115.700 -0.019 0.000 2.387 25 S HA -0.133 4.337 4.470 0.000 0.000 0.230 25 S C 1.947 176.537 174.600 -0.017 0.000 1.035 25 S CA 1.378 59.572 58.200 -0.010 0.000 1.014 25 S CB -1.195 62.008 63.200 0.005 0.000 0.836 25 S HN 0.792 nan 8.310 nan 0.000 0.466 26 G N 0.779 109.567 108.800 -0.020 0.000 2.453 26 G HA2 -0.073 3.888 3.960 0.000 0.000 0.215 26 G HA3 -0.073 3.888 3.960 0.000 0.000 0.215 26 G C 1.688 176.557 174.900 -0.051 0.000 1.201 26 G CA 0.977 46.060 45.100 -0.028 0.000 0.784 26 G HN 0.660 nan 8.290 nan 0.000 0.545 27 A N -0.048 122.737 122.820 -0.058 0.000 1.917 27 A HA -0.012 4.308 4.320 0.000 0.000 0.219 27 A C 2.605 180.157 177.584 -0.052 0.000 1.182 27 A CA 1.954 53.951 52.037 -0.067 0.000 0.633 27 A CB -0.949 18.010 19.000 -0.068 0.000 0.819 27 A HN 0.341 nan 8.150 nan 0.000 0.448 28 V N -0.727 119.165 119.914 -0.037 0.000 2.324 28 V HA -0.236 3.884 4.120 0.000 0.000 0.250 28 V C 2.477 178.559 176.094 -0.020 0.000 1.060 28 V CA 2.267 64.553 62.300 -0.023 0.000 1.042 28 V CB -0.235 31.579 31.823 -0.015 0.000 0.650 28 V HN 0.429 nan 8.190 nan 0.000 0.450 29 V N -1.065 118.832 119.914 -0.028 0.000 3.041 29 V HA -0.058 4.062 4.120 0.000 0.000 0.260 29 V C 1.983 178.048 176.094 -0.048 0.000 1.105 29 V CA 1.314 63.598 62.300 -0.027 0.000 1.125 29 V CB 0.253 32.060 31.823 -0.027 0.000 0.730 29 V HN 0.420 nan 8.190 nan 0.000 0.479 30 L N 0.042 121.213 121.223 -0.086 0.000 2.049 30 L HA 0.097 4.437 4.340 0.000 0.000 0.203 30 L C 2.562 179.392 176.870 -0.066 0.000 1.074 30 L CA 2.113 56.849 54.840 -0.174 0.000 0.749 30 L CB -1.509 40.417 42.059 -0.221 0.000 0.907 30 L HN 0.431 nan 8.230 nan 0.000 0.439 31 G N -0.202 108.588 108.800 -0.017 0.000 2.440 31 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 31 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 31 G C 1.546 176.487 174.900 0.069 0.000 1.154 31 G CA 0.535 45.660 45.100 0.042 0.000 0.767 31 G HN 0.220 nan 8.290 nan 0.000 0.552 32 L N 0.169 121.419 121.223 0.044 0.000 2.068 32 L HA 0.105 4.445 4.340 0.000 0.000 0.204 32 L C 3.073 179.989 176.870 0.077 0.000 1.076 32 L CA 2.075 56.944 54.840 0.049 0.000 0.753 32 L CB -1.045 41.030 42.059 0.027 0.000 0.910 32 L HN 0.257 nan 8.230 nan 0.000 0.439 33 T N -1.582 113.023 114.554 0.084 0.000 2.708 33 T HA -0.208 4.142 4.350 0.000 0.000 0.266 33 T C 1.840 176.688 174.700 0.248 0.000 1.037 33 T CA 1.335 63.511 62.100 0.126 0.000 1.146 33 T CB -0.226 68.702 68.868 0.100 0.000 0.865 33 T HN 0.112 nan 8.240 nan 0.000 0.435 34 F N 1.435 121.384 119.950 -0.002 0.000 2.234 34 F HA 0.295 4.822 4.527 0.000 0.000 0.299 34 F C 2.592 178.390 175.800 -0.004 0.000 1.087 34 F CA 0.311 58.309 58.000 -0.003 0.000 1.340 34 F CB -1.031 37.967 39.000 -0.004 0.000 1.031 34 F HN 0.261 nan 8.300 nan 0.000 0.500 35 A N -1.111 121.805 122.820 0.161 0.000 2.067 35 A HA 0.023 4.343 4.320 0.000 0.000 0.217 35 A C 2.177 179.782 177.584 0.035 0.000 1.156 35 A CA 1.188 53.266 52.037 0.068 0.000 0.683 35 A CB -0.720 18.316 19.000 0.060 0.000 0.808 35 A HN 0.149 nan 8.150 nan 0.000 0.455 36 V N -0.346 119.597 119.914 0.048 0.000 3.354 36 V HA -0.001 4.119 4.120 0.000 0.000 0.258 36 V C 2.075 178.177 176.094 0.013 0.000 1.159 36 V CA 0.557 62.874 62.300 0.028 0.000 1.125 36 V CB 0.079 31.923 31.823 0.035 0.000 0.774 36 V HN 0.436 nan 8.190 nan 0.000 0.464 37 L N 0.268 121.496 121.223 0.009 0.000 2.179 37 L HA 0.055 4.395 4.340 0.000 0.000 0.208 37 L C 2.060 178.890 176.870 -0.067 0.000 1.096 37 L CA 2.037 56.860 54.840 -0.028 0.000 0.779 37 L CB -0.521 41.506 42.059 -0.055 0.000 0.922 37 L HN 0.350 nan 8.230 nan 0.000 0.443 38 I N -2.052 118.470 120.570 -0.080 0.000 3.226 38 I HA 0.115 4.285 4.170 0.000 0.000 0.277 38 I C 2.468 178.558 176.117 -0.045 0.000 1.243 38 I CA 0.769 62.021 61.300 -0.080 0.000 1.459 38 I CB -1.126 36.814 38.000 -0.099 0.000 1.093 38 I HN -0.013 nan 8.210 nan 0.000 0.453 39 A N 1.719 124.522 122.820 -0.028 0.000 1.858 39 A HA -0.072 4.248 4.320 0.000 0.000 0.216 39 A C 2.333 179.907 177.584 -0.018 0.000 1.190 39 A CA 1.698 53.725 52.037 -0.017 0.000 0.617 39 A CB -0.832 18.163 19.000 -0.007 0.000 0.827 39 A HN 0.419 nan 8.150 nan 0.000 0.443 40 I N -0.250 120.310 120.570 -0.017 0.000 2.761 40 I HA -0.141 4.029 4.170 0.000 0.000 0.261 40 I C 2.439 178.543 176.117 -0.022 0.000 1.198 40 I CA 0.671 61.962 61.300 -0.015 0.000 1.482 40 I CB -0.275 37.719 38.000 -0.010 0.000 1.100 40 I HN 0.245 nan 8.210 nan 0.000 0.445 41 S N 0.424 116.104 115.700 -0.033 0.000 2.378 41 S HA -0.260 4.210 4.470 0.000 0.000 0.221 41 S C 1.260 175.841 174.600 -0.031 0.000 1.037 41 S CA 1.431 59.608 58.200 -0.040 0.000 1.069 41 S CB -0.285 62.879 63.200 -0.060 0.000 1.006 41 S HN 0.337 nan 8.310 nan 0.000 0.423 42 Q N 0.606 120.388 119.800 -0.030 0.000 2.571 42 Q HA 0.516 4.856 4.340 0.000 0.000 0.222 42 Q C -0.496 175.494 176.000 -0.018 0.000 1.167 42 Q CA 0.305 56.094 55.803 -0.024 0.000 0.966 42 Q CB -0.292 28.432 28.738 -0.024 0.000 1.274 42 Q HN 0.508 nan 8.270 nan 0.000 0.552 43 I N 2.352 122.913 120.570 -0.015 0.000 3.644 43 I HA 0.125 4.295 4.170 0.000 0.000 0.351 43 I C -1.182 174.929 176.117 -0.010 0.000 1.240 43 I CA 0.020 61.314 61.300 -0.011 0.000 0.983 43 I CB 0.505 38.499 38.000 -0.010 0.000 2.424 43 I HN 0.623 nan 8.210 nan 0.000 0.786 44 D N 0.000 120.393 120.400 -0.012 0.000 6.856 44 D HA 0.000 4.640 4.640 0.000 0.000 0.175 44 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 44 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 44 D HN 0.000 nan 8.370 nan 0.000 0.683