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 2dd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWKTLLKKV LKA 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 A HA 0.000 4.060 4.320 -0.433 0.000 0.244 1 A C 0.000 177.364 177.584 -0.367 0.000 1.274 1 A CA 0.000 51.843 52.037 -0.324 0.000 0.836 1 A CB 0.000 18.873 19.000 -0.211 0.000 0.831 2 L N -4.772 116.087 121.223 -0.607 0.000 4.114 2 L HA 0.247 4.515 4.340 -0.121 0.000 0.398 2 L C -1.315 175.547 176.870 -0.013 0.000 1.159 2 L CA 0.416 55.069 54.840 -0.310 0.000 1.399 2 L CB 0.833 42.761 42.059 -0.217 0.000 1.605 2 L HN 0.688 8.379 8.230 -0.899 0.000 0.629 3 W N -2.993 118.307 121.300 -0.000 0.000 0.660 3 W HA 0.036 4.696 4.660 -0.000 0.000 0.135 3 W C -0.804 175.715 176.519 -0.000 0.000 0.597 3 W CA 1.486 58.831 57.345 -0.000 0.000 0.316 3 W CB -0.153 29.307 29.460 -0.000 0.000 0.625 3 W HN -0.353 7.398 8.180 -0.716 0.000 0.352 4 K N -0.213 120.002 120.400 -0.309 0.000 2.374 4 K HA 0.206 4.615 4.320 0.149 0.000 0.202 4 K C -0.681 175.842 176.600 -0.129 0.000 1.040 4 K CA 0.623 56.903 56.287 -0.013 0.000 1.085 4 K CB 1.291 33.859 32.500 0.114 0.000 0.873 4 K HN -0.175 7.340 8.250 -1.225 0.000 0.539 5 T N -0.469 113.940 114.554 -0.242 0.000 3.236 5 T HA -0.000 4.285 4.350 -0.109 0.000 0.265 5 T C 0.370 174.981 174.700 -0.148 0.000 0.912 5 T CA 1.540 63.535 62.100 -0.174 0.000 0.946 5 T CB 0.667 69.399 68.868 -0.226 0.000 1.241 5 T HN -0.432 7.605 8.240 -0.376 -0.023 0.513 6 L N 1.541 122.648 121.223 -0.193 0.000 2.450 6 L HA -0.111 4.165 4.340 -0.107 0.000 0.224 6 L C 0.451 177.290 176.870 -0.051 0.000 1.149 6 L CA 2.583 57.353 54.840 -0.115 0.000 0.816 6 L CB -0.690 41.296 42.059 -0.122 0.000 0.932 6 L HN -0.198 7.977 8.230 -0.309 -0.131 0.449 7 L N -3.733 117.468 121.223 -0.038 0.000 2.162 7 L HA -0.027 4.317 4.340 0.006 0.000 0.205 7 L C 2.190 179.051 176.870 -0.014 0.000 1.086 7 L CA 2.239 57.077 54.840 -0.004 0.000 0.778 7 L CB -1.911 40.159 42.059 0.019 0.000 0.928 7 L HN -0.379 7.729 8.230 -0.060 0.086 0.446 8 K N -0.626 119.757 120.400 -0.028 0.000 2.167 8 K HA -0.163 4.147 4.320 -0.016 0.000 0.203 8 K C 2.490 179.072 176.600 -0.030 0.000 1.052 8 K CA 2.063 58.335 56.287 -0.026 0.000 0.956 8 K CB -0.457 32.023 32.500 -0.034 0.000 0.735 8 K HN -0.191 7.913 8.250 -0.043 0.120 0.451 9 K N -0.886 119.488 120.400 -0.042 0.000 2.314 9 K HA -0.010 4.289 4.320 -0.035 0.000 0.198 9 K C 1.873 178.456 176.600 -0.028 0.000 1.045 9 K CA 0.842 57.105 56.287 -0.040 0.000 0.988 9 K CB -0.089 32.375 32.500 -0.060 0.000 0.783 9 K HN 0.333 8.395 8.250 -0.054 0.155 0.484 10 V N 1.405 121.305 119.914 -0.023 0.000 2.370 10 V HA -0.412 3.663 4.120 -0.011 0.039 0.252 10 V C 1.860 177.949 176.094 -0.008 0.000 1.068 10 V CA 3.957 66.251 62.300 -0.011 0.000 1.061 10 V CB -0.506 31.315 31.823 -0.002 0.000 0.656 10 V HN 0.199 8.259 8.190 -0.027 0.114 0.455 11 L N -0.451 120.767 121.223 -0.010 0.000 2.089 11 L HA -0.314 4.023 4.340 -0.004 0.000 0.213 11 L C 0.808 177.673 176.870 -0.008 0.000 1.079 11 L CA 2.885 57.721 54.840 -0.007 0.000 0.758 11 L CB -0.439 41.615 42.059 -0.009 0.000 0.891 11 L HN -0.425 7.783 8.230 -0.012 0.015 0.433 12 K N -3.397 116.995 120.400 -0.012 0.000 2.593 12 K HA 0.079 4.393 4.320 -0.009 0.000 0.208 12 K C -0.736 175.856 176.600 -0.013 0.000 1.051 12 K CA -0.720 55.559 56.287 -0.012 0.000 1.111 12 K CB -0.093 32.398 32.500 -0.015 0.000 0.849 12 K HN 0.138 8.227 8.250 -0.016 0.152 0.479 13 A N 0.000 122.813 122.820 -0.011 0.000 0.000 13 A HA 0.000 4.318 4.320 -0.009 -0.004 0.000 13 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 13 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 13 A HN 0.000 7.907 8.150 -0.009 0.237 0.000