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_F 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 0.000 174.847 174.900 -0.088 0.000 0.946 18 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 19 H N 1.361 120.433 119.070 0.003 0.000 3.034 19 H HA 0.111 4.667 4.556 -0.000 0.000 0.324 19 H C 0.805 176.135 175.328 0.003 0.000 1.015 19 H CA 0.504 56.553 56.048 0.003 0.000 1.429 19 H CB 1.232 30.996 29.762 0.003 0.000 1.429 19 H HN 0.663 nan 8.280 nan 0.000 0.585 20 K N 4.574 125.052 120.400 0.130 0.000 2.213 20 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 20 K C -2.411 174.221 176.600 0.053 0.000 1.002 20 K CA -1.745 54.583 56.287 0.070 0.000 0.868 20 K CB 0.926 33.454 32.500 0.046 0.000 1.093 20 K HN 0.272 nan 8.250 nan 0.000 0.454 21 P HA 0.234 nan 4.420 nan 0.000 0.274 21 P C -2.381 174.929 177.300 0.017 0.000 1.256 21 P CA -1.047 62.070 63.100 0.029 0.000 0.795 21 P CB -0.431 31.287 31.700 0.030 0.000 1.038 22 P HA 0.288 nan 4.420 nan 0.000 0.274 22 P C -2.431 174.870 177.300 0.003 0.000 1.256 22 P CA -1.059 62.042 63.100 0.002 0.000 0.795 22 P CB -1.112 30.586 31.700 -0.003 0.000 1.038 23 P HA 0.213 nan 4.420 nan 0.000 0.272 23 P C -0.169 177.125 177.300 -0.010 0.000 1.230 23 P CA 0.203 63.298 63.100 -0.009 0.000 0.788 23 P CB 0.411 32.099 31.700 -0.021 0.000 0.949 24 E N 1.320 121.516 120.200 -0.007 0.000 2.212 24 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 24 E C -1.986 174.581 176.600 -0.054 0.000 0.956 24 E CA -1.733 54.668 56.400 0.001 0.000 0.825 24 E CB 0.317 30.044 29.700 0.046 0.000 1.167 24 E HN 0.403 nan 8.360 nan 0.000 0.400 25 P HA 0.182 nan 4.420 nan 0.000 0.274 25 P C -0.628 176.487 177.300 -0.308 0.000 1.231 25 P CA -0.327 62.585 63.100 -0.313 0.000 0.790 25 P CB 0.716 32.038 31.700 -0.629 0.000 0.951 26 D N 0.829 121.058 120.400 -0.286 0.000 2.317 26 D HA 0.119 4.759 4.640 -0.000 0.000 0.234 26 D C -0.251 175.927 176.300 -0.204 0.000 1.112 26 D CA -0.445 53.469 54.000 -0.143 0.000 0.840 26 D CB 0.332 41.091 40.800 -0.069 0.000 1.078 26 D HN 0.275 nan 8.370 nan 0.000 0.486 27 W N 2.492 123.793 121.300 0.001 0.000 3.290 27 W HA 0.095 4.755 4.660 0.000 0.000 0.287 27 W C 2.175 178.695 176.519 0.001 0.000 1.288 27 W CA -0.331 57.015 57.345 0.001 0.000 1.725 27 W CB -0.054 29.406 29.460 0.001 0.000 1.103 27 W HN 0.334 nan 8.180 nan 0.000 0.670 28 S N 0.740 116.541 115.700 0.167 0.000 2.389 28 S HA -0.260 4.210 4.470 -0.000 0.000 0.231 28 S C 0.905 175.561 174.600 0.094 0.000 1.052 28 S CA 1.609 59.875 58.200 0.109 0.000 1.053 28 S CB -0.436 62.801 63.200 0.061 0.000 0.886 28 S HN 0.272 nan 8.310 nan 0.000 0.456 29 N N 1.270 120.016 118.700 0.076 0.000 2.511 29 N HA 0.281 5.021 4.740 -0.000 0.000 0.249 29 N C -1.516 174.046 175.510 0.087 0.000 0.971 29 N CA -0.007 53.081 53.050 0.063 0.000 0.938 29 N CB 1.044 39.548 38.487 0.028 0.000 1.131 29 N HN -0.067 nan 8.380 nan 0.000 0.505 30 T N 1.754 116.386 114.554 0.130 0.000 2.888 30 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 30 T C -0.708 174.059 174.700 0.110 0.000 1.017 30 T CA -0.471 61.736 62.100 0.180 0.000 1.022 30 T CB 1.520 70.554 68.868 0.277 0.000 1.013 30 T HN 0.194 nan 8.240 nan 0.000 0.465 31 V N 3.362 123.336 119.914 0.100 0.000 3.048 31 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 31 V C -2.366 173.764 176.094 0.060 0.000 1.214 31 V CA -1.739 60.597 62.300 0.061 0.000 0.984 31 V CB 2.361 34.206 31.823 0.037 0.000 1.054 31 V HN 0.752 nan 8.190 nan 0.000 0.430 32 P HA 0.261 nan 4.420 nan 0.000 0.271 32 P C 0.667 177.988 177.300 0.033 0.000 1.216 32 P CA -0.117 63.007 63.100 0.040 0.000 0.776 32 P CB 0.965 32.682 31.700 0.029 0.000 0.881 33 V N 1.334 121.269 119.914 0.035 0.000 2.283 33 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 33 V C 0.777 176.882 176.094 0.018 0.000 1.039 33 V CA 1.421 63.736 62.300 0.026 0.000 1.016 33 V CB -0.662 31.179 31.823 0.029 0.000 0.650 33 V HN 0.586 nan 8.190 nan 0.000 0.449 34 N N 1.778 120.489 118.700 0.018 0.000 2.482 34 N HA 0.103 4.843 4.740 -0.000 0.000 0.242 34 N C 0.721 176.238 175.510 0.012 0.000 1.100 34 N CA -0.144 52.914 53.050 0.013 0.000 0.946 34 N CB 1.221 39.716 38.487 0.013 0.000 1.227 34 N HN 0.279 nan 8.380 nan 0.000 0.508 35 K N 0.106 120.512 120.400 0.009 0.000 2.283 35 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 35 K C 1.128 177.732 176.600 0.007 0.000 1.048 35 K CA 0.774 57.066 56.287 0.008 0.000 0.948 35 K CB -0.091 32.413 32.500 0.006 0.000 0.742 35 K HN 0.616 nan 8.250 nan 0.000 0.458 36 T N -2.309 112.249 114.554 0.006 0.000 2.864 36 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 36 T C -0.413 174.290 174.700 0.006 0.000 1.166 36 T CA -0.981 61.123 62.100 0.006 0.000 1.007 36 T CB 1.403 70.274 68.868 0.004 0.000 1.219 36 T HN -0.236 nan 8.240 nan 0.000 0.506 37 I N 3.680 124.253 120.570 0.005 0.000 2.471 37 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 37 I C -1.371 174.749 176.117 0.005 0.000 1.079 37 I CA -2.381 58.923 61.300 0.006 0.000 1.398 37 I CB 0.064 38.067 38.000 0.005 0.000 1.403 37 I HN 0.590 nan 8.210 nan 0.000 0.530 38 P HA 0.337 nan 4.420 nan 0.000 0.274 38 P C -0.956 176.347 177.300 0.004 0.000 1.246 38 P CA -0.259 62.843 63.100 0.005 0.000 0.795 38 P CB 1.023 32.726 31.700 0.005 0.000 1.006 39 V N -2.411 117.505 119.914 0.003 0.000 2.735 39 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 39 V C -0.633 175.463 176.094 0.003 0.000 1.061 39 V CA -0.999 61.303 62.300 0.003 0.000 0.913 39 V CB 1.767 33.592 31.823 0.002 0.000 1.005 39 V HN 0.470 nan 8.190 nan 0.000 0.428 40 D N 3.252 123.654 120.400 0.003 0.000 2.347 40 D HA 0.292 4.932 4.640 -0.000 0.000 0.235 40 D C 1.177 177.479 176.300 0.002 0.000 1.149 40 D CA 0.355 54.357 54.000 0.003 0.000 0.850 40 D CB 1.589 42.391 40.800 0.003 0.000 1.061 40 D HN 0.956 nan 8.370 nan 0.000 0.487 41 T N 0.900 115.455 114.554 0.002 0.000 3.434 41 T HA 0.200 4.550 4.350 -0.000 0.000 0.249 41 T C 0.231 174.931 174.700 0.001 0.000 1.050 41 T CA -0.147 61.954 62.100 0.001 0.000 0.952 41 T CB -0.145 68.724 68.868 0.001 0.000 1.046 41 T HN 0.341 nan 8.240 nan 0.000 0.590 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