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_O DATA FIRST_RESID 19 DATA SEQUENCE HKPPPEPDWS NTVPVNKTIP VDTQ 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.330 175.328 0.003 0.000 0.993 19 H CA 0.000 56.050 56.048 0.002 0.000 1.023 19 H CB 0.000 29.764 29.762 0.003 0.000 1.292 20 K N 3.323 123.801 120.400 0.129 0.000 2.185 20 K HA 0.623 4.943 4.320 0.000 0.000 0.269 20 K C -2.240 174.391 176.600 0.051 0.000 0.987 20 K CA -1.469 54.860 56.287 0.070 0.000 0.865 20 K CB 1.463 33.990 32.500 0.046 0.000 1.090 20 K HN 0.166 nan 8.250 nan 0.000 0.450 21 P HA 0.262 nan 4.420 nan 0.000 0.274 21 P C -2.396 174.914 177.300 0.015 0.000 1.256 21 P CA -1.039 62.078 63.100 0.027 0.000 0.795 21 P CB -0.382 31.336 31.700 0.029 0.000 1.038 22 P HA 0.304 nan 4.420 nan 0.000 0.274 22 P C -2.424 174.877 177.300 0.002 0.000 1.256 22 P CA -1.124 61.976 63.100 0.000 0.000 0.795 22 P CB -1.230 30.468 31.700 -0.004 0.000 1.038 23 P HA 0.180 nan 4.420 nan 0.000 0.269 23 P C -0.146 177.147 177.300 -0.011 0.000 1.215 23 P CA 0.275 63.369 63.100 -0.010 0.000 0.780 23 P CB 0.381 32.067 31.700 -0.023 0.000 0.898 24 E N 1.661 121.856 120.200 -0.007 0.000 2.212 24 E HA 0.378 4.728 4.350 0.000 0.000 0.270 24 E C -1.948 174.620 176.600 -0.054 0.000 0.956 24 E CA -1.744 54.656 56.400 -0.000 0.000 0.825 24 E CB 0.202 29.929 29.700 0.045 0.000 1.167 24 E HN 0.394 nan 8.360 nan 0.000 0.400 25 P HA 0.156 nan 4.420 nan 0.000 0.274 25 P C -0.587 176.544 177.300 -0.282 0.000 1.237 25 P CA -0.297 62.620 63.100 -0.306 0.000 0.793 25 P CB 0.655 31.968 31.700 -0.645 0.000 0.977 26 D N 0.643 120.881 120.400 -0.270 0.000 2.317 26 D HA 0.118 4.758 4.640 0.000 0.000 0.234 26 D C -0.215 175.966 176.300 -0.198 0.000 1.112 26 D CA -0.450 53.466 54.000 -0.140 0.000 0.840 26 D CB 0.279 41.038 40.800 -0.067 0.000 1.078 26 D HN 0.267 nan 8.370 nan 0.000 0.486 27 W N 2.577 123.877 121.300 0.001 0.000 3.256 27 W HA 0.084 4.744 4.660 0.000 0.000 0.269 27 W C 2.160 178.680 176.519 0.001 0.000 1.310 27 W CA -0.341 57.004 57.345 0.001 0.000 1.673 27 W CB -0.118 29.343 29.460 0.001 0.000 1.115 27 W HN 0.330 nan 8.180 nan 0.000 0.686 28 S N 0.743 116.544 115.700 0.169 0.000 2.381 28 S HA -0.264 4.206 4.470 0.000 0.000 0.230 28 S C 0.915 175.572 174.600 0.094 0.000 1.052 28 S CA 1.645 59.910 58.200 0.108 0.000 1.068 28 S CB -0.459 62.777 63.200 0.061 0.000 0.918 28 S HN 0.293 nan 8.310 nan 0.000 0.448 29 N N 1.207 119.952 118.700 0.074 0.000 2.476 29 N HA 0.299 5.039 4.740 0.000 0.000 0.257 29 N C -1.464 174.097 175.510 0.084 0.000 0.970 29 N CA 0.000 53.088 53.050 0.063 0.000 0.938 29 N CB 1.114 39.618 38.487 0.028 0.000 1.144 29 N HN -0.058 nan 8.380 nan 0.000 0.500 30 T N 1.711 116.342 114.554 0.128 0.000 2.918 30 T HA 0.688 5.038 4.350 0.000 0.000 0.286 30 T C -0.843 173.924 174.700 0.111 0.000 1.026 30 T CA -0.480 61.728 62.100 0.180 0.000 1.031 30 T CB 1.524 70.563 68.868 0.285 0.000 1.046 30 T HN 0.217 nan 8.240 nan 0.000 0.479 31 V N 2.999 122.974 119.914 0.101 0.000 3.077 31 V HA 0.416 4.536 4.120 0.000 0.000 0.299 31 V C -2.386 173.744 176.094 0.060 0.000 1.276 31 V CA -1.666 60.671 62.300 0.061 0.000 0.993 31 V CB 2.398 34.243 31.823 0.036 0.000 1.076 31 V HN 0.760 nan 8.190 nan 0.000 0.434 32 P HA 0.282 nan 4.420 nan 0.000 0.271 32 P C 0.611 177.931 177.300 0.034 0.000 1.218 32 P CA -0.129 62.995 63.100 0.041 0.000 0.780 32 P CB 0.978 32.696 31.700 0.029 0.000 0.901 33 V N 1.011 120.946 119.914 0.035 0.000 2.346 33 V HA -0.075 4.045 4.120 0.000 0.000 0.244 33 V C 0.719 176.824 176.094 0.018 0.000 1.037 33 V CA 1.338 63.654 62.300 0.026 0.000 1.029 33 V CB -0.637 31.204 31.823 0.030 0.000 0.663 33 V HN 0.578 nan 8.190 nan 0.000 0.454 34 N N 1.783 120.494 118.700 0.018 0.000 2.439 34 N HA 0.116 4.856 4.740 0.000 0.000 0.243 34 N C 0.676 176.193 175.510 0.012 0.000 1.088 34 N CA -0.147 52.911 53.050 0.014 0.000 0.940 34 N CB 1.293 39.788 38.487 0.013 0.000 1.180 34 N HN 0.260 nan 8.380 nan 0.000 0.505 35 K N 0.119 120.525 120.400 0.009 0.000 2.288 35 K HA -0.003 4.317 4.320 0.000 0.000 0.201 35 K C 1.091 177.695 176.600 0.007 0.000 1.048 35 K CA 0.721 57.013 56.287 0.008 0.000 0.956 35 K CB -0.059 32.445 32.500 0.006 0.000 0.746 35 K HN 0.629 nan 8.250 nan 0.000 0.461 36 T N -2.287 112.271 114.554 0.006 0.000 2.864 36 T HA 0.512 4.862 4.350 0.000 0.000 0.299 36 T C -0.469 174.234 174.700 0.006 0.000 1.166 36 T CA -0.957 61.147 62.100 0.006 0.000 1.007 36 T CB 1.414 70.285 68.868 0.004 0.000 1.219 36 T HN -0.232 nan 8.240 nan 0.000 0.506 37 I N 3.738 124.311 120.570 0.005 0.000 2.396 37 I HA 0.379 4.549 4.170 0.000 0.000 0.289 37 I C -1.391 174.729 176.117 0.005 0.000 1.056 37 I CA -2.326 58.977 61.300 0.006 0.000 1.365 37 I CB 0.272 38.275 38.000 0.005 0.000 1.407 37 I HN 0.591 nan 8.210 nan 0.000 0.509 38 P HA 0.331 nan 4.420 nan 0.000 0.274 38 P C -0.986 176.317 177.300 0.004 0.000 1.246 38 P CA -0.266 62.837 63.100 0.005 0.000 0.795 38 P CB 0.967 32.670 31.700 0.005 0.000 1.006 39 V N -2.560 117.356 119.914 0.003 0.000 2.680 39 V HA 0.467 4.587 4.120 0.000 0.000 0.309 39 V C -0.590 175.506 176.094 0.003 0.000 1.052 39 V CA -1.003 61.299 62.300 0.003 0.000 0.908 39 V CB 1.701 33.526 31.823 0.003 0.000 1.001 39 V HN 0.466 nan 8.190 nan 0.000 0.431 40 D N 3.367 123.769 120.400 0.003 0.000 2.380 40 D HA 0.269 4.909 4.640 0.000 0.000 0.230 40 D C 1.192 177.494 176.300 0.002 0.000 1.154 40 D CA 0.344 54.346 54.000 0.003 0.000 0.859 40 D CB 1.474 42.275 40.800 0.003 0.000 1.045 40 D HN 0.958 nan 8.370 nan 0.000 0.495 41 T N 0.911 115.466 114.554 0.002 0.000 3.473 41 T HA 0.183 4.533 4.350 0.000 0.000 0.247 41 T C 0.347 175.048 174.700 0.001 0.000 1.010 41 T CA -0.196 61.905 62.100 0.002 0.000 0.940 41 T CB -0.162 68.707 68.868 0.001 0.000 1.068 41 T HN 0.300 nan 8.240 nan 0.000 0.604 42 Q N 0.000 119.801 119.800 0.002 0.000 2.315 42 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 42 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 42 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 42 Q HN 0.000 nan 8.270 nan 0.000 0.481