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 1n6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKTDSFVGLM 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 H HA 0.000 4.572 4.556 0.026 0.000 0.296 1 H C 0.000 175.357 175.328 0.049 0.000 0.993 1 H CA 0.000 56.068 56.048 0.034 0.000 1.023 1 H CB 0.000 29.776 29.762 0.023 0.000 1.292 2 K N 0.642 121.151 120.400 0.183 0.000 2.288 2 K HA -0.168 4.219 4.320 0.112 0.000 0.201 2 K C 0.745 177.429 176.600 0.139 0.000 1.048 2 K CA 1.937 58.298 56.287 0.122 0.000 0.956 2 K CB 0.144 32.690 32.500 0.076 0.000 0.746 2 K HN 0.268 8.616 8.250 0.162 0.000 0.461 3 T N -1.723 112.917 114.554 0.143 0.000 2.951 3 T HA -0.084 4.310 4.350 0.073 0.000 0.268 3 T C 1.591 176.394 174.700 0.171 0.000 1.073 3 T CA 3.068 65.222 62.100 0.091 0.000 1.134 3 T CB 0.023 68.913 68.868 0.037 0.000 0.884 3 T HN -0.007 8.310 8.240 0.177 0.029 0.479 4 D N 1.171 121.703 120.400 0.220 0.000 2.323 4 D HA 0.078 5.028 4.640 0.516 0.000 0.209 4 D C 1.560 178.076 176.300 0.361 0.000 0.973 4 D CA 2.185 56.396 54.000 0.352 0.000 0.874 4 D CB -0.172 40.714 40.800 0.144 0.000 0.930 4 D HN -0.588 7.751 8.370 0.170 0.133 0.521 5 S N 0.210 116.051 115.700 0.235 0.000 2.547 5 S HA -0.128 4.375 4.470 0.055 0.000 0.235 5 S C 1.525 176.185 174.600 0.100 0.000 0.980 5 S CA 2.128 60.399 58.200 0.118 0.000 0.941 5 S CB -0.460 62.795 63.200 0.092 0.000 0.763 5 S HN -0.430 7.844 8.310 0.210 0.162 0.532 6 F N 1.830 121.786 119.950 0.010 0.000 2.307 6 F HA -0.183 4.348 4.527 0.008 0.000 0.301 6 F C 0.987 176.789 175.800 0.003 0.000 1.076 6 F CA 1.738 59.742 58.000 0.007 0.000 1.383 6 F CB -1.367 37.637 39.000 0.006 0.000 1.055 6 F HN -0.694 7.820 8.300 0.644 0.173 0.526 7 V N 2.284 121.623 119.914 -0.958 0.000 2.720 7 V HA -0.398 3.030 4.120 -1.154 0.000 0.256 7 V C 2.112 177.990 176.094 -0.359 0.000 1.082 7 V CA 3.713 65.501 62.300 -0.853 0.000 1.101 7 V CB -0.867 30.586 31.823 -0.617 0.000 0.693 7 V HN -0.519 7.228 8.190 -0.670 0.042 0.479 8 G N -0.546 108.127 108.800 -0.211 0.000 2.534 8 G HA2 -0.167 3.732 3.960 -0.103 0.000 0.217 8 G HA3 -0.167 3.754 3.960 -0.065 0.000 0.217 8 G C 0.274 175.126 174.900 -0.080 0.000 1.128 8 G CA 1.678 46.714 45.100 -0.106 0.000 0.784 8 G HN 0.262 8.278 8.290 -0.180 0.165 0.542 9 L N -0.695 120.478 121.223 -0.084 0.000 2.313 9 L HA -0.104 4.227 4.340 -0.016 0.000 0.214 9 L C 0.704 177.546 176.870 -0.047 0.000 1.119 9 L CA 0.841 55.661 54.840 -0.033 0.000 0.809 9 L CB 0.293 42.365 42.059 0.022 0.000 0.933 9 L HN 0.095 8.071 8.230 -0.124 0.180 0.449 10 M N 0.000 119.541 119.600 -0.098 0.000 2.572 10 M HA 0.000 4.451 4.480 -0.049 0.000 0.227 10 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 10 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 10 M HN 0.000 8.034 8.290 -0.160 0.160 0.411