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 1tq0_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.711 109.518 108.800 0.013 0.000 2.234 2 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 2 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 2 G C -0.350 174.561 174.900 0.019 0.000 0.987 2 G CA 0.616 45.723 45.100 0.012 0.000 0.625 2 G HN 1.380 nan 8.290 nan 0.000 0.532 3 L N 1.105 122.343 121.223 0.026 0.000 2.287 3 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 3 L C 0.772 177.675 176.870 0.056 0.000 1.022 3 L CA -0.882 53.981 54.840 0.038 0.000 0.814 3 L CB 1.457 43.535 42.059 0.032 0.000 1.217 3 L HN 0.065 nan 8.230 nan 0.000 0.420 4 R N 4.031 124.585 120.500 0.089 0.000 2.267 4 R HA 0.185 4.525 4.340 -0.000 0.000 0.319 4 R C -1.632 174.740 176.300 0.121 0.000 1.067 4 R CA -1.595 54.585 56.100 0.133 0.000 0.936 4 R CB 0.820 31.260 30.300 0.233 0.000 1.006 4 R HN 0.328 nan 8.270 nan 0.000 0.452 5 P HA -0.229 nan 4.420 nan 0.000 0.217 5 P C 0.623 177.910 177.300 -0.022 0.000 1.162 5 P CA 1.490 64.604 63.100 0.023 0.000 0.901 5 P CB 0.196 31.904 31.700 0.013 0.000 0.793 6 L N -3.949 117.235 121.223 -0.066 0.000 2.612 6 L HA 0.096 4.436 4.340 -0.000 0.000 0.230 6 L C 1.106 177.626 176.870 -0.583 0.000 1.140 6 L CA 0.368 55.029 54.840 -0.299 0.000 0.896 6 L CB -0.259 41.565 42.059 -0.392 0.000 1.065 6 L HN -0.015 nan 8.230 nan 0.000 0.447 7 F N -1.108 118.842 119.950 -0.000 0.000 1.939 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.225 7 F C 2.112 177.912 175.800 -0.000 0.000 1.213 7 F CA -0.260 57.740 58.000 -0.000 0.000 1.303 7 F CB -0.192 38.808 39.000 -0.000 0.000 1.808 7 F HN -0.288 nan 8.300 nan 0.000 0.329 8 E N 1.235 121.573 120.200 0.231 0.000 2.021 8 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 8 E C 1.773 178.415 176.600 0.071 0.000 1.015 8 E CA 1.567 58.038 56.400 0.117 0.000 0.824 8 E CB -0.264 29.486 29.700 0.085 0.000 0.762 8 E HN 0.048 nan 8.360 nan 0.000 0.454 9 K N 0.466 120.901 120.400 0.057 0.000 2.444 9 K HA -0.156 4.164 4.320 -0.000 0.000 0.200 9 K C 0.739 177.345 176.600 0.010 0.000 1.045 9 K CA 1.057 57.360 56.287 0.027 0.000 0.934 9 K CB -0.044 32.467 32.500 0.018 0.000 0.756 9 K HN 0.169 nan 8.250 nan 0.000 0.477 10 K N -0.276 120.128 120.400 0.007 0.000 2.536 10 K HA 0.132 4.452 4.320 -0.000 0.000 0.203 10 K C -0.407 176.196 176.600 0.005 0.000 1.063 10 K CA -0.106 56.174 56.287 -0.012 0.000 1.063 10 K CB 0.836 33.304 32.500 -0.052 0.000 0.843 10 K HN -0.168 nan 8.250 nan 0.000 0.521 11 S N 1.416 117.134 115.700 0.029 0.000 3.628 11 S HA -0.156 4.314 4.470 -0.000 0.000 0.373 11 S C -0.446 174.184 174.600 0.050 0.000 0.968 11 S CA 0.565 58.788 58.200 0.038 0.000 1.215 11 S CB -1.034 62.179 63.200 0.023 0.000 0.912 11 S HN 0.336 nan 8.310 nan 0.000 0.495 12 L N 0.541 121.818 121.223 0.090 0.000 2.408 12 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 12 L C 0.610 177.641 176.870 0.269 0.000 0.986 12 L CA -0.700 54.219 54.840 0.130 0.000 0.820 12 L CB 1.873 43.963 42.059 0.051 0.000 1.303 12 L HN 0.242 nan 8.230 nan 0.000 0.411 13 E N 0.580 120.908 120.200 0.213 0.000 3.262 13 E HA 0.205 4.555 4.350 -0.000 0.000 0.257 13 E C -0.943 175.766 176.600 0.181 0.000 1.195 13 E CA -0.861 55.634 56.400 0.159 0.000 1.160 13 E CB 0.719 30.458 29.700 0.065 0.000 1.416 13 E HN 0.500 nan 8.360 nan 0.000 0.630 14 D N 0.000 120.398 120.400 -0.004 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683