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_X 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 56.049 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 3.652 124.128 120.400 0.127 0.000 2.211 20 K HA 0.573 4.893 4.320 0.000 0.000 0.275 20 K C -2.165 174.465 176.600 0.050 0.000 1.024 20 K CA -1.402 54.926 56.287 0.068 0.000 0.887 20 K CB 1.225 33.752 32.500 0.045 0.000 1.084 20 K HN 0.158 nan 8.250 nan 0.000 0.463 21 P HA 0.243 nan 4.420 nan 0.000 0.274 21 P C -2.407 174.903 177.300 0.015 0.000 1.256 21 P CA -1.059 62.057 63.100 0.027 0.000 0.795 21 P CB -0.365 31.353 31.700 0.029 0.000 1.038 22 P HA 0.264 nan 4.420 nan 0.000 0.273 22 P C -2.373 174.928 177.300 0.001 0.000 1.250 22 P CA -0.966 62.134 63.100 0.000 0.000 0.793 22 P CB -1.238 30.459 31.700 -0.004 0.000 1.011 23 P HA 0.220 nan 4.420 nan 0.000 0.272 23 P C -0.217 177.075 177.300 -0.013 0.000 1.240 23 P CA 0.168 63.261 63.100 -0.011 0.000 0.791 23 P CB 0.429 32.115 31.700 -0.023 0.000 0.978 24 E N 0.898 121.090 120.200 -0.012 0.000 2.221 24 E HA 0.409 4.759 4.350 0.000 0.000 0.268 24 E C -2.043 174.519 176.600 -0.063 0.000 0.933 24 E CA -1.781 54.616 56.400 -0.005 0.000 0.809 24 E CB 0.422 30.146 29.700 0.039 0.000 1.190 24 E HN 0.394 nan 8.360 nan 0.000 0.406 25 P HA 0.175 nan 4.420 nan 0.000 0.274 25 P C -0.589 176.519 177.300 -0.319 0.000 1.231 25 P CA -0.323 62.580 63.100 -0.330 0.000 0.790 25 P CB 0.695 31.992 31.700 -0.673 0.000 0.951 26 D N 0.866 121.093 120.400 -0.289 0.000 2.317 26 D HA 0.105 4.745 4.640 0.000 0.000 0.234 26 D C -0.262 175.912 176.300 -0.210 0.000 1.112 26 D CA -0.408 53.498 54.000 -0.157 0.000 0.840 26 D CB 0.310 41.065 40.800 -0.076 0.000 1.078 26 D HN 0.282 nan 8.370 nan 0.000 0.486 27 W N 2.499 123.800 121.300 0.001 0.000 3.290 27 W HA 0.092 4.752 4.660 0.000 0.000 0.287 27 W C 2.188 178.707 176.519 0.001 0.000 1.288 27 W CA -0.332 57.014 57.345 0.001 0.000 1.725 27 W CB -0.018 29.443 29.460 0.001 0.000 1.103 27 W HN 0.335 nan 8.180 nan 0.000 0.670 28 S N 0.774 116.572 115.700 0.164 0.000 2.381 28 S HA -0.267 4.203 4.470 0.000 0.000 0.230 28 S C 0.899 175.556 174.600 0.095 0.000 1.052 28 S CA 1.653 59.917 58.200 0.108 0.000 1.068 28 S CB -0.454 62.782 63.200 0.060 0.000 0.918 28 S HN 0.280 nan 8.310 nan 0.000 0.448 29 N N 1.224 119.970 118.700 0.077 0.000 2.511 29 N HA 0.294 5.034 4.740 0.000 0.000 0.249 29 N C -1.546 174.016 175.510 0.088 0.000 0.971 29 N CA -0.008 53.080 53.050 0.064 0.000 0.938 29 N CB 1.092 39.597 38.487 0.029 0.000 1.131 29 N HN -0.062 nan 8.380 nan 0.000 0.505 30 T N 1.826 116.459 114.554 0.131 0.000 2.888 30 T HA 0.659 5.009 4.350 0.000 0.000 0.284 30 T C -0.763 174.005 174.700 0.112 0.000 1.017 30 T CA -0.466 61.744 62.100 0.183 0.000 1.022 30 T CB 1.515 70.545 68.868 0.270 0.000 1.013 30 T HN 0.201 nan 8.240 nan 0.000 0.465 31 V N 3.389 123.364 119.914 0.102 0.000 3.048 31 V HA 0.460 4.580 4.120 0.000 0.000 0.303 31 V C -2.348 173.782 176.094 0.061 0.000 1.214 31 V CA -1.724 60.613 62.300 0.062 0.000 0.984 31 V CB 2.440 34.287 31.823 0.039 0.000 1.054 31 V HN 0.744 nan 8.190 nan 0.000 0.430 32 P HA 0.335 nan 4.420 nan 0.000 0.275 32 P C 0.592 177.913 177.300 0.034 0.000 1.228 32 P CA -0.180 62.944 63.100 0.041 0.000 0.786 32 P CB 1.110 32.827 31.700 0.029 0.000 0.927 33 V N 0.974 120.909 119.914 0.036 0.000 2.302 33 V HA -0.086 4.034 4.120 0.000 0.000 0.243 33 V C 0.759 176.864 176.094 0.019 0.000 1.036 33 V CA 1.352 63.669 62.300 0.027 0.000 1.020 33 V CB -0.675 31.167 31.823 0.031 0.000 0.657 33 V HN 0.581 nan 8.190 nan 0.000 0.453 34 N N 1.951 120.662 118.700 0.019 0.000 2.448 34 N HA 0.082 4.822 4.740 0.000 0.000 0.250 34 N C 0.699 176.216 175.510 0.012 0.000 1.136 34 N CA -0.130 52.929 53.050 0.014 0.000 0.953 34 N CB 1.204 39.699 38.487 0.013 0.000 1.251 34 N HN 0.306 nan 8.380 nan 0.000 0.502 35 K N 0.195 120.601 120.400 0.010 0.000 2.211 35 K HA -0.029 4.291 4.320 0.000 0.000 0.203 35 K C 1.217 177.821 176.600 0.007 0.000 1.050 35 K CA 0.832 57.124 56.287 0.008 0.000 0.945 35 K CB -0.117 32.387 32.500 0.007 0.000 0.732 35 K HN 0.620 nan 8.250 nan 0.000 0.451 36 T N -2.230 112.328 114.554 0.007 0.000 2.883 36 T HA 0.519 4.869 4.350 0.000 0.000 0.296 36 T C -0.418 174.285 174.700 0.006 0.000 1.117 36 T CA -0.975 61.129 62.100 0.006 0.000 1.006 36 T CB 1.408 70.278 68.868 0.004 0.000 1.191 36 T HN -0.225 nan 8.240 nan 0.000 0.508 37 I N 3.668 124.242 120.570 0.006 0.000 2.416 37 I HA 0.373 4.543 4.170 0.000 0.000 0.288 37 I C -1.390 174.730 176.117 0.005 0.000 1.051 37 I CA -2.299 59.005 61.300 0.006 0.000 1.375 37 I CB 0.205 38.208 38.000 0.005 0.000 1.407 37 I HN 0.591 nan 8.210 nan 0.000 0.516 38 P HA 0.340 nan 4.420 nan 0.000 0.274 38 P C -0.998 176.305 177.300 0.004 0.000 1.256 38 P CA -0.267 62.836 63.100 0.005 0.000 0.795 38 P CB 0.915 32.618 31.700 0.006 0.000 1.038 39 V N -2.709 117.207 119.914 0.004 0.000 2.735 39 V HA 0.469 4.589 4.120 0.000 0.000 0.310 39 V C -0.648 175.448 176.094 0.003 0.000 1.061 39 V CA -1.011 61.291 62.300 0.003 0.000 0.913 39 V CB 1.732 33.556 31.823 0.003 0.000 1.005 39 V HN 0.460 nan 8.190 nan 0.000 0.428 40 D N 3.377 123.778 120.400 0.003 0.000 2.347 40 D HA 0.287 4.927 4.640 0.000 0.000 0.235 40 D C 1.178 177.480 176.300 0.002 0.000 1.149 40 D CA 0.400 54.402 54.000 0.003 0.000 0.850 40 D CB 1.585 42.386 40.800 0.003 0.000 1.061 40 D HN 0.966 nan 8.370 nan 0.000 0.487 41 T N 0.829 115.384 114.554 0.002 0.000 3.366 41 T HA 0.204 4.554 4.350 0.000 0.000 0.249 41 T C 0.391 175.092 174.700 0.001 0.000 1.028 41 T CA -0.222 61.879 62.100 0.002 0.000 0.938 41 T CB -0.098 68.771 68.868 0.001 0.000 1.046 41 T HN 0.291 nan 8.240 nan 0.000 0.587 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 0.002 0.000 1.108 42 Q HN 0.000 nan 8.270 nan 0.000 0.481