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 3jqo_1_I DATA FIRST_RESID 18 DATA SEQUENCE GHKPPPEPDW SNTVPVNKTI PVDTQ 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 18 G C 0.000 174.887 174.900 -0.022 0.000 0.946 18 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 19 H N 1.427 120.498 119.070 0.002 0.000 3.167 19 H HA 0.053 4.609 4.556 -0.000 0.000 0.306 19 H C 0.903 176.233 175.328 0.002 0.000 0.965 19 H CA 0.643 56.692 56.048 0.002 0.000 1.408 19 H CB 1.046 30.809 29.762 0.002 0.000 1.406 19 H HN 0.682 nan 8.280 nan 0.000 0.576 20 K N 5.051 125.527 120.400 0.128 0.000 2.211 20 K HA 0.431 4.751 4.320 0.000 0.000 0.275 20 K C -2.407 174.221 176.600 0.047 0.000 1.024 20 K CA -1.743 54.584 56.287 0.067 0.000 0.887 20 K CB 0.962 33.489 32.500 0.044 0.000 1.084 20 K HN 0.272 nan 8.250 nan 0.000 0.463 21 P HA 0.253 nan 4.420 nan 0.000 0.274 21 P C -2.406 174.901 177.300 0.011 0.000 1.256 21 P CA -1.095 62.019 63.100 0.024 0.000 0.795 21 P CB -0.377 31.339 31.700 0.026 0.000 1.038 22 P HA 0.271 nan 4.420 nan 0.000 0.273 22 P C -2.416 174.882 177.300 -0.003 0.000 1.250 22 P CA -1.023 62.075 63.100 -0.004 0.000 0.793 22 P CB -1.192 30.503 31.700 -0.008 0.000 1.011 23 P HA 0.192 nan 4.420 nan 0.000 0.270 23 P C -0.140 177.148 177.300 -0.020 0.000 1.223 23 P CA 0.234 63.324 63.100 -0.016 0.000 0.785 23 P CB 0.422 32.105 31.700 -0.028 0.000 0.923 24 E N 1.508 121.696 120.200 -0.019 0.000 2.212 24 E HA 0.386 4.736 4.350 0.000 0.000 0.270 24 E C -1.939 174.612 176.600 -0.082 0.000 0.956 24 E CA -1.689 54.699 56.400 -0.020 0.000 0.825 24 E CB 0.193 29.908 29.700 0.025 0.000 1.167 24 E HN 0.408 nan 8.360 nan 0.000 0.400 25 P HA 0.166 nan 4.420 nan 0.000 0.274 25 P C -0.617 176.476 177.300 -0.346 0.000 1.237 25 P CA -0.287 62.599 63.100 -0.356 0.000 0.793 25 P CB 0.685 31.963 31.700 -0.704 0.000 0.977 26 D N 0.754 120.970 120.400 -0.308 0.000 2.329 26 D HA 0.122 4.762 4.640 0.000 0.000 0.232 26 D C -0.268 175.914 176.300 -0.196 0.000 1.088 26 D CA -0.435 53.471 54.000 -0.158 0.000 0.835 26 D CB 0.364 41.118 40.800 -0.077 0.000 1.078 26 D HN 0.290 nan 8.370 nan 0.000 0.495 27 W N 2.426 123.726 121.300 0.001 0.000 3.290 27 W HA 0.076 4.736 4.660 0.000 0.000 0.287 27 W C 2.173 178.692 176.519 0.001 0.000 1.288 27 W CA -0.333 57.013 57.345 0.001 0.000 1.725 27 W CB 0.032 29.493 29.460 0.001 0.000 1.103 27 W HN 0.335 nan 8.180 nan 0.000 0.670 28 S N 0.768 116.574 115.700 0.176 0.000 2.389 28 S HA -0.268 4.202 4.470 0.000 0.000 0.231 28 S C 0.900 175.560 174.600 0.099 0.000 1.052 28 S CA 1.635 59.903 58.200 0.112 0.000 1.053 28 S CB -0.465 62.773 63.200 0.064 0.000 0.886 28 S HN 0.285 nan 8.310 nan 0.000 0.456 29 N N 1.281 120.031 118.700 0.083 0.000 2.476 29 N HA 0.298 5.038 4.740 0.000 0.000 0.257 29 N C -1.540 174.031 175.510 0.102 0.000 0.970 29 N CA -0.004 53.089 53.050 0.072 0.000 0.938 29 N CB 1.096 39.604 38.487 0.035 0.000 1.144 29 N HN -0.054 nan 8.380 nan 0.000 0.500 30 T N 1.821 116.459 114.554 0.139 0.000 2.888 30 T HA 0.658 5.008 4.350 0.000 0.000 0.284 30 T C -0.796 173.975 174.700 0.118 0.000 1.017 30 T CA -0.470 61.746 62.100 0.193 0.000 1.022 30 T CB 1.542 70.575 68.868 0.274 0.000 1.013 30 T HN 0.208 nan 8.240 nan 0.000 0.465 31 V N 3.331 123.311 119.914 0.109 0.000 3.048 31 V HA 0.462 4.582 4.120 0.000 0.000 0.303 31 V C -2.351 173.781 176.094 0.065 0.000 1.214 31 V CA -1.710 60.630 62.300 0.067 0.000 0.984 31 V CB 2.419 34.269 31.823 0.045 0.000 1.054 31 V HN 0.757 nan 8.190 nan 0.000 0.430 32 P HA 0.334 nan 4.420 nan 0.000 0.275 32 P C 0.607 177.929 177.300 0.036 0.000 1.228 32 P CA -0.198 62.928 63.100 0.042 0.000 0.786 32 P CB 1.121 32.839 31.700 0.030 0.000 0.927 33 V N 0.971 120.908 119.914 0.038 0.000 2.346 33 V HA -0.088 4.032 4.120 0.000 0.000 0.244 33 V C 0.734 176.840 176.094 0.020 0.000 1.037 33 V CA 1.365 63.683 62.300 0.029 0.000 1.029 33 V CB -0.661 31.182 31.823 0.033 0.000 0.663 33 V HN 0.583 nan 8.190 nan 0.000 0.454 34 N N 1.786 120.498 118.700 0.020 0.000 2.482 34 N HA 0.105 4.845 4.740 0.000 0.000 0.242 34 N C 0.700 176.217 175.510 0.013 0.000 1.100 34 N CA -0.158 52.901 53.050 0.015 0.000 0.946 34 N CB 1.246 39.741 38.487 0.014 0.000 1.227 34 N HN 0.264 nan 8.380 nan 0.000 0.508 35 K N 0.124 120.531 120.400 0.011 0.000 2.283 35 K HA -0.024 4.296 4.320 0.000 0.000 0.202 35 K C 1.140 177.744 176.600 0.008 0.000 1.048 35 K CA 0.777 57.069 56.287 0.009 0.000 0.948 35 K CB -0.117 32.387 32.500 0.007 0.000 0.742 35 K HN 0.628 nan 8.250 nan 0.000 0.458 36 T N -2.457 112.101 114.554 0.007 0.000 2.864 36 T HA 0.501 4.851 4.350 0.000 0.000 0.299 36 T C -0.493 174.211 174.700 0.006 0.000 1.166 36 T CA -0.978 61.126 62.100 0.006 0.000 1.007 36 T CB 1.361 70.231 68.868 0.005 0.000 1.219 36 T HN -0.230 nan 8.240 nan 0.000 0.506 37 I N 3.676 124.250 120.570 0.006 0.000 2.396 37 I HA 0.364 4.534 4.170 0.000 0.000 0.289 37 I C -1.401 174.719 176.117 0.005 0.000 1.056 37 I CA -2.378 58.926 61.300 0.006 0.000 1.365 37 I CB 0.117 38.120 38.000 0.005 0.000 1.407 37 I HN 0.576 nan 8.210 nan 0.000 0.509 38 P HA 0.311 nan 4.420 nan 0.000 0.272 38 P C -0.922 176.381 177.300 0.004 0.000 1.240 38 P CA -0.246 62.857 63.100 0.005 0.000 0.791 38 P CB 0.919 32.622 31.700 0.006 0.000 0.978 39 V N -2.477 117.439 119.914 0.004 0.000 2.735 39 V HA 0.472 4.592 4.120 0.000 0.000 0.310 39 V C -0.598 175.498 176.094 0.003 0.000 1.061 39 V CA -1.018 61.284 62.300 0.003 0.000 0.913 39 V CB 1.757 33.582 31.823 0.003 0.000 1.005 39 V HN 0.458 nan 8.190 nan 0.000 0.428 40 D N 3.337 123.739 120.400 0.003 0.000 2.347 40 D HA 0.286 4.926 4.640 0.000 0.000 0.235 40 D C 1.167 177.468 176.300 0.002 0.000 1.149 40 D CA 0.350 54.352 54.000 0.003 0.000 0.850 40 D CB 1.566 42.368 40.800 0.003 0.000 1.061 40 D HN 0.959 nan 8.370 nan 0.000 0.487 41 T N 0.945 115.500 114.554 0.002 0.000 3.473 41 T HA 0.220 4.570 4.350 0.000 0.000 0.247 41 T C 0.239 174.940 174.700 0.001 0.000 1.010 41 T CA -0.270 61.831 62.100 0.002 0.000 0.940 41 T CB -0.137 68.732 68.868 0.001 0.000 1.068 41 T HN 0.289 nan 8.240 nan 0.000 0.604 42 Q N 0.000 119.801 119.800 0.002 0.000 0.000 42 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 42 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 42 Q CB 0.000 28.739 28.738 0.001 0.000 0.000 42 Q HN 0.000 nan 8.270 nan 0.000 0.000