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 3kus_1_C DATA FIRST_RESID 111 DATA SEQUENCE LNPNAKEFVP G 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 111 L HA 0.000 nan 4.340 nan 0.000 0.249 111 L C 0.000 176.872 176.870 0.003 0.000 1.165 111 L CA 0.000 54.840 54.840 0.001 0.000 0.813 111 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 112 N N 3.942 122.645 118.700 0.005 0.000 2.501 112 N HA 0.431 5.176 4.740 0.008 0.000 0.245 112 N C -1.705 173.810 175.510 0.009 0.000 0.974 112 N CA -1.879 51.175 53.050 0.007 0.000 0.941 112 N CB 1.522 40.013 38.487 0.008 0.000 1.122 112 N HN 0.308 nan 8.380 nan 0.000 0.507 113 P HA 0.021 nan 4.420 nan 0.000 0.237 113 P C -0.332 176.975 177.300 0.011 0.000 1.178 113 P CA 0.596 63.702 63.100 0.010 0.000 0.766 113 P CB 0.371 32.076 31.700 0.007 0.000 0.876 114 N N 0.090 118.796 118.700 0.011 0.000 2.268 114 N HA 0.147 4.892 4.740 0.008 0.000 0.204 114 N C 0.642 176.161 175.510 0.015 0.000 1.124 114 N CA -0.065 52.992 53.050 0.012 0.000 0.838 114 N CB 0.330 38.822 38.487 0.009 0.000 0.994 114 N HN 0.121 nan 8.380 nan 0.000 0.489 115 A N 1.192 124.023 122.820 0.018 0.000 2.466 115 A HA 0.072 4.397 4.320 0.008 0.000 0.238 115 A C 0.688 178.290 177.584 0.031 0.000 1.074 115 A CA -0.146 51.906 52.037 0.024 0.000 0.774 115 A CB 0.316 19.332 19.000 0.026 0.000 1.015 115 A HN 0.136 nan 8.150 nan 0.000 0.498 116 K N 1.336 121.758 120.400 0.036 0.000 2.451 116 K HA 0.066 4.391 4.320 0.008 0.000 0.280 116 K C 0.277 176.913 176.600 0.061 0.000 1.020 116 K CA 0.465 56.775 56.287 0.039 0.000 1.008 116 K CB 0.269 32.792 32.500 0.038 0.000 0.917 116 K HN 0.704 nan 8.250 nan 0.000 0.478 117 E N 3.755 123.983 120.200 0.048 0.000 2.465 117 E HA -0.041 4.314 4.350 0.008 0.000 0.260 117 E C -0.982 175.670 176.600 0.086 0.000 0.980 117 E CA -0.056 56.381 56.400 0.063 0.000 0.927 117 E CB 0.172 29.888 29.700 0.027 0.000 0.934 117 E HN 0.467 nan 8.360 nan 0.000 0.459 118 F N 5.276 125.226 119.950 -0.000 0.000 2.427 118 F HA 0.320 4.847 4.527 -0.000 0.000 0.352 118 F C -0.965 174.835 175.800 -0.000 0.000 1.100 118 F CA -0.553 57.447 58.000 -0.000 0.000 1.191 118 F CB 0.742 39.742 39.000 -0.000 0.000 1.128 118 F HN 0.179 nan 8.300 nan 0.000 0.533 119 V N 8.215 127.559 119.914 -0.951 0.000 2.350 119 V HA 0.320 4.444 4.120 0.008 0.000 0.285 119 V C -1.976 173.521 176.094 -0.995 0.000 1.014 119 V CA -1.609 60.273 62.300 -0.697 0.000 0.831 119 V CB 1.036 32.647 31.823 -0.354 0.000 1.000 119 V HN 0.678 nan 8.190 nan 0.000 0.433 120 P HA 0.376 nan 4.420 nan 0.000 0.271 120 P C 0.028 177.231 177.300 -0.160 0.000 1.220 120 P CA 0.399 63.354 63.100 -0.242 0.000 0.768 120 P CB 1.476 33.205 31.700 0.049 0.000 0.848 121 G N 0.000 108.746 108.800 -0.090 0.000 0.000 121 G HA2 0.000 3.965 3.960 0.008 0.000 0.000 121 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 121 G CA 0.000 45.061 45.100 -0.065 0.000 0.000 121 G HN 0.000 nan 8.290 nan 0.000 0.000