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 2hy6_1_D DATA FIRST_RESID 3 DATA SEQUENCE VKQLADAVEE LASANYHLAN AVARLAKAVG ER 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.097 176.094 0.005 0.000 1.182 3 V CA 0.000 62.302 62.300 0.004 0.000 1.235 3 V CB 0.000 31.825 31.823 0.003 0.000 1.184 4 K N 0.924 121.327 120.400 0.005 0.000 2.057 4 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 4 K C 1.906 178.510 176.600 0.006 0.000 1.049 4 K CA 2.547 58.838 56.287 0.006 0.000 0.931 4 K CB -0.339 32.164 32.500 0.006 0.000 0.714 4 K HN 0.673 nan 8.250 nan 0.000 0.440 5 Q N -0.351 119.452 119.800 0.005 0.000 2.084 5 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 5 Q C 2.003 178.006 176.000 0.005 0.000 0.978 5 Q CA 1.516 57.322 55.803 0.005 0.000 0.844 5 Q CB -0.215 28.526 28.738 0.004 0.000 0.898 5 Q HN 0.259 nan 8.270 nan 0.000 0.426 6 L N 0.542 121.768 121.223 0.005 0.000 2.056 6 L HA -0.096 4.242 4.340 -0.002 0.000 0.207 6 L C 2.176 179.050 176.870 0.006 0.000 1.078 6 L CA 1.963 56.806 54.840 0.004 0.000 0.749 6 L CB -0.728 41.333 42.059 0.003 0.000 0.901 6 L HN 0.104 nan 8.230 nan 0.000 0.433 7 A N -0.725 122.099 122.820 0.008 0.000 1.908 7 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 7 A C 2.010 179.602 177.584 0.014 0.000 1.181 7 A CA 2.000 54.043 52.037 0.011 0.000 0.627 7 A CB -0.894 18.113 19.000 0.011 0.000 0.818 7 A HN 0.531 nan 8.150 nan 0.000 0.445 8 D N -0.036 120.372 120.400 0.013 0.000 2.117 8 D HA -0.057 4.582 4.640 -0.002 0.000 0.197 8 D C 2.250 178.559 176.300 0.016 0.000 0.987 8 D CA 1.550 55.559 54.000 0.015 0.000 0.829 8 D CB -0.441 40.366 40.800 0.012 0.000 0.961 8 D HN 0.428 nan 8.370 nan 0.000 0.460 9 A N 0.499 123.326 122.820 0.011 0.000 1.902 9 A HA -0.130 4.188 4.320 -0.002 0.000 0.217 9 A C 2.528 180.118 177.584 0.011 0.000 1.181 9 A CA 1.232 53.274 52.037 0.009 0.000 0.623 9 A CB -0.740 18.263 19.000 0.005 0.000 0.818 9 A HN 0.148 nan 8.150 nan 0.000 0.443 10 V N 0.055 119.975 119.914 0.010 0.000 2.407 10 V HA -0.268 3.850 4.120 -0.002 0.000 0.248 10 V C 2.498 178.603 176.094 0.019 0.000 1.055 10 V CA 2.275 64.581 62.300 0.009 0.000 1.049 10 V CB -0.720 31.107 31.823 0.006 0.000 0.662 10 V HN 0.754 nan 8.190 nan 0.000 0.455 11 E N 0.020 120.238 120.200 0.028 0.000 2.077 11 E HA -0.303 4.046 4.350 -0.002 0.000 0.193 11 E C 2.197 178.832 176.600 0.059 0.000 0.989 11 E CA 1.573 58.002 56.400 0.048 0.000 0.800 11 E CB 0.001 29.728 29.700 0.045 0.000 0.746 11 E HN 0.617 nan 8.360 nan 0.000 0.452 12 E N 0.331 120.557 120.200 0.042 0.000 2.077 12 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 12 E C 1.949 178.574 176.600 0.042 0.000 0.989 12 E CA 0.779 57.205 56.400 0.042 0.000 0.800 12 E CB -0.243 29.471 29.700 0.023 0.000 0.746 12 E HN 0.249 nan 8.360 nan 0.000 0.452 13 L N 0.022 121.260 121.223 0.024 0.000 2.093 13 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 13 L C 2.090 178.962 176.870 0.004 0.000 1.085 13 L CA 2.069 56.915 54.840 0.010 0.000 0.755 13 L CB -0.915 41.141 42.059 -0.004 0.000 0.904 13 L HN 0.167 nan 8.230 nan 0.000 0.435 14 A N -1.457 121.367 122.820 0.007 0.000 1.877 14 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 14 A C 2.534 180.165 177.584 0.079 0.000 1.186 14 A CA 2.025 54.040 52.037 -0.037 0.000 0.620 14 A CB -1.236 17.777 19.000 0.022 0.000 0.822 14 A HN 0.534 nan 8.150 nan 0.000 0.443 15 S N -0.366 115.459 115.700 0.208 0.000 2.359 15 S HA -0.089 4.380 4.470 -0.002 0.000 0.224 15 S C 2.205 177.014 174.600 0.349 0.000 1.035 15 S CA 1.739 60.141 58.200 0.337 0.000 1.018 15 S CB -0.559 62.782 63.200 0.235 0.000 0.876 15 S HN 0.887 nan 8.310 nan 0.000 0.448 16 A N 1.799 124.724 122.820 0.174 0.000 1.908 16 A HA -0.146 4.172 4.320 -0.002 0.000 0.218 16 A C 1.976 179.640 177.584 0.132 0.000 1.181 16 A CA 2.072 54.181 52.037 0.120 0.000 0.627 16 A CB -0.965 18.056 19.000 0.034 0.000 0.818 16 A HN 0.634 nan 8.150 nan 0.000 0.445 17 N N -1.456 117.273 118.700 0.048 0.000 2.270 17 N HA -0.062 4.677 4.740 -0.002 0.000 0.181 17 N C 1.355 176.851 175.510 -0.022 0.000 1.016 17 N CA 1.143 54.176 53.050 -0.027 0.000 0.870 17 N CB -0.534 37.882 38.487 -0.118 0.000 0.979 17 N HN 0.600 nan 8.380 nan 0.000 0.431 18 Y N 0.610 120.940 120.300 0.050 0.000 2.181 18 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 18 Y C 2.208 178.090 175.900 -0.030 0.000 1.146 18 Y CA 1.341 59.437 58.100 -0.007 0.000 1.164 18 Y CB -0.682 37.748 38.460 -0.049 0.000 0.982 18 Y HN 0.269 nan 8.280 nan 0.000 0.515 19 H N -1.553 117.616 119.070 0.164 0.000 2.353 19 H HA -0.143 4.411 4.556 -0.003 0.000 0.300 19 H C 2.056 177.418 175.328 0.058 0.000 1.090 19 H CA 1.541 57.643 56.048 0.089 0.000 1.327 19 H CB -0.413 29.387 29.762 0.063 0.000 1.383 19 H HN 0.190 nan 8.280 nan 0.000 0.508 20 L N 0.525 121.846 121.223 0.162 0.000 2.046 20 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 20 L C 2.329 179.234 176.870 0.059 0.000 1.077 20 L CA 1.744 56.634 54.840 0.085 0.000 0.747 20 L CB -1.011 41.078 42.059 0.049 0.000 0.896 20 L HN 0.258 nan 8.230 nan 0.000 0.432 21 A N -0.323 122.530 122.820 0.054 0.000 1.908 21 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 21 A C 2.069 179.679 177.584 0.044 0.000 1.181 21 A CA 1.937 54.000 52.037 0.042 0.000 0.627 21 A CB -0.806 18.224 19.000 0.051 0.000 0.818 21 A HN 0.604 nan 8.150 nan 0.000 0.445 22 N N 0.524 119.254 118.700 0.049 0.000 2.120 22 N HA -0.108 4.631 4.740 -0.002 0.000 0.188 22 N C 1.856 177.385 175.510 0.032 0.000 1.024 22 N CA 1.657 54.724 53.050 0.028 0.000 0.852 22 N CB -0.657 37.831 38.487 0.001 0.000 1.003 22 N HN 0.485 nan 8.380 nan 0.000 0.424 23 A N 0.688 123.536 122.820 0.047 0.000 1.898 23 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 23 A C 2.477 180.079 177.584 0.029 0.000 1.181 23 A CA 1.219 53.281 52.037 0.041 0.000 0.620 23 A CB -0.726 18.305 19.000 0.052 0.000 0.819 23 A HN 0.107 nan 8.150 nan 0.000 0.442 24 V N -0.100 119.830 119.914 0.027 0.000 2.407 24 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 24 V C 3.015 179.119 176.094 0.016 0.000 1.055 24 V CA 1.786 64.097 62.300 0.019 0.000 1.049 24 V CB -1.199 30.634 31.823 0.016 0.000 0.662 24 V HN 0.608 nan 8.190 nan 0.000 0.455 25 A N 0.119 122.949 122.820 0.018 0.000 1.902 25 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 25 A C 2.385 179.977 177.584 0.012 0.000 1.181 25 A CA 1.753 53.798 52.037 0.014 0.000 0.623 25 A CB -0.471 18.538 19.000 0.015 0.000 0.818 25 A HN 0.508 nan 8.150 nan 0.000 0.443 26 R N -1.229 119.280 120.500 0.014 0.000 2.096 26 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 26 R C 2.081 178.388 176.300 0.011 0.000 1.127 26 R CA 1.379 57.487 56.100 0.012 0.000 0.968 26 R CB -0.504 29.805 30.300 0.015 0.000 0.861 26 R HN 0.491 nan 8.270 nan 0.000 0.440 27 L N 0.704 121.934 121.223 0.012 0.000 2.056 27 L HA -0.038 4.301 4.340 -0.002 0.000 0.207 27 L C 2.239 179.113 176.870 0.008 0.000 1.078 27 L CA 1.787 56.633 54.840 0.010 0.000 0.749 27 L CB -0.589 41.476 42.059 0.011 0.000 0.901 27 L HN 0.106 nan 8.230 nan 0.000 0.433 28 A N -0.423 122.402 122.820 0.008 0.000 1.908 28 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 28 A C 2.459 180.046 177.584 0.006 0.000 1.181 28 A CA 2.089 54.130 52.037 0.007 0.000 0.627 28 A CB -0.658 18.346 19.000 0.007 0.000 0.818 28 A HN 0.510 nan 8.150 nan 0.000 0.445 29 K N -0.381 120.023 120.400 0.006 0.000 2.026 29 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 29 K C 2.158 178.761 176.600 0.005 0.000 1.048 29 K CA 1.325 57.615 56.287 0.005 0.000 0.929 29 K CB -0.356 32.147 32.500 0.005 0.000 0.713 29 K HN 0.363 nan 8.250 nan 0.000 0.439 30 A N 0.516 123.340 122.820 0.006 0.000 1.902 30 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 30 A C 2.229 179.816 177.584 0.005 0.000 1.181 30 A CA 1.674 53.714 52.037 0.005 0.000 0.623 30 A CB -0.594 18.410 19.000 0.006 0.000 0.818 30 A HN 0.187 nan 8.150 nan 0.000 0.443 31 V N -0.263 119.653 119.914 0.005 0.000 2.358 31 V HA -0.140 3.979 4.120 -0.002 0.000 0.246 31 V C 2.772 178.868 176.094 0.003 0.000 1.047 31 V CA 1.934 64.236 62.300 0.004 0.000 1.035 31 V CB -1.312 30.513 31.823 0.004 0.000 0.658 31 V HN 0.607 nan 8.190 nan 0.000 0.452 32 G N -0.954 107.848 108.800 0.004 0.000 2.448 32 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.218 32 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.218 32 G C 1.418 176.320 174.900 0.003 0.000 1.135 32 G CA 0.480 45.582 45.100 0.003 0.000 0.784 32 G HN 0.566 nan 8.290 nan 0.000 0.543 33 E N -0.296 119.906 120.200 0.003 0.000 2.447 33 E HA 0.112 4.461 4.350 -0.002 0.000 0.195 33 E C 1.365 177.966 176.600 0.002 0.000 1.028 33 E CA -0.465 55.937 56.400 0.003 0.000 0.876 33 E CB 0.303 30.005 29.700 0.003 0.000 0.885 33 E HN 0.289 nan 8.360 nan 0.000 0.500 34 R N 0.000 120.502 120.500 0.003 0.000 0.000 34 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 34 R CA 0.000 56.101 56.100 0.002 0.000 0.000 34 R CB 0.000 30.302 30.300 0.003 0.000 0.000 34 R HN 0.000 nan 8.270 nan 0.000 0.000