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 2czp_1_A DATA FIRST_RESID 1 DATA SEQUENCE INWKGIAAMA KKLL 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 I HA 0.000 4.147 4.170 -0.038 0.000 0.288 1 I C 0.000 176.070 176.117 -0.078 0.000 1.063 1 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 1 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 2 N N 5.773 124.462 118.700 -0.019 0.000 2.434 2 N HA 0.252 4.994 4.740 0.003 0.000 0.272 2 N C 0.544 176.119 175.510 0.109 0.000 1.040 2 N CA -0.918 52.148 53.050 0.028 0.000 0.956 2 N CB 1.035 39.550 38.487 0.047 0.000 1.108 2 N HN -0.006 8.372 8.380 -0.002 0.000 0.481 3 W N 5.220 126.520 121.300 -0.000 0.000 2.318 3 W HA -0.326 4.334 4.660 -0.000 0.000 0.313 3 W C 1.453 177.972 176.519 -0.000 0.000 1.221 3 W CA 2.460 59.805 57.345 -0.000 0.000 1.266 3 W CB 0.204 29.664 29.460 -0.000 0.000 1.150 3 W HN 0.707 9.015 8.180 0.213 0.000 0.496 4 K N -1.893 118.649 120.400 0.236 0.000 2.074 4 K HA -0.398 3.978 4.320 0.093 0.000 0.209 4 K C 2.153 178.810 176.600 0.095 0.000 1.048 4 K CA 3.632 59.991 56.287 0.121 0.000 0.926 4 K CB -0.673 31.878 32.500 0.086 0.000 0.713 4 K HN -0.341 8.055 8.250 0.243 0.000 0.444 5 G N -1.163 107.693 108.800 0.093 0.000 2.440 5 G HA2 -0.217 3.773 3.960 0.049 0.000 0.218 5 G HA3 -0.217 3.775 3.960 0.054 0.000 0.218 5 G C 1.835 176.776 174.900 0.070 0.000 1.154 5 G CA 2.001 47.139 45.100 0.064 0.000 0.767 5 G HN 0.124 8.390 8.290 0.102 0.085 0.552 6 I N 3.088 123.721 120.570 0.104 0.000 2.142 6 I HA -0.444 3.770 4.170 0.074 0.000 0.240 6 I C 1.768 177.938 176.117 0.089 0.000 1.078 6 I CA 2.100 63.464 61.300 0.106 0.000 1.343 6 I CB -1.133 36.966 38.000 0.164 0.000 1.046 6 I HN 0.005 8.209 8.210 0.138 0.088 0.405 7 A N -0.287 122.590 122.820 0.096 0.000 1.892 7 A HA -0.411 3.933 4.320 0.040 0.000 0.218 7 A C 1.990 179.594 177.584 0.033 0.000 1.188 7 A CA 3.467 55.532 52.037 0.048 0.000 0.631 7 A CB -1.047 17.966 19.000 0.022 0.000 0.822 7 A HN 0.578 8.702 8.150 0.133 0.106 0.447 8 A N -2.449 120.393 122.820 0.037 0.000 1.930 8 A HA -0.269 4.062 4.320 0.019 0.000 0.217 8 A C 2.208 179.807 177.584 0.025 0.000 1.175 8 A CA 2.818 54.870 52.037 0.026 0.000 0.627 8 A CB -0.707 18.309 19.000 0.027 0.000 0.815 8 A HN 0.319 8.397 8.150 0.049 0.101 0.443 9 M N -1.258 118.361 119.600 0.032 0.000 2.200 9 M HA -0.347 4.146 4.480 0.022 0.000 0.265 9 M C 1.895 178.211 176.300 0.025 0.000 1.066 9 M CA 3.275 58.592 55.300 0.028 0.000 1.127 9 M CB 0.205 32.825 32.600 0.032 0.000 1.379 9 M HN 0.043 8.139 8.290 0.042 0.219 0.420 10 A N -1.362 121.476 122.820 0.030 0.000 1.902 10 A HA -0.310 4.025 4.320 0.025 0.000 0.217 10 A C 1.779 179.373 177.584 0.016 0.000 1.181 10 A CA 3.339 55.390 52.037 0.025 0.000 0.623 10 A CB -0.665 18.352 19.000 0.028 0.000 0.818 10 A HN 0.768 8.737 8.150 0.037 0.204 0.443 11 K N -2.654 117.754 120.400 0.014 0.000 2.228 11 K HA -0.180 4.144 4.320 0.007 0.000 0.202 11 K C 1.580 178.185 176.600 0.009 0.000 1.051 11 K CA 2.022 58.314 56.287 0.009 0.000 0.960 11 K CB -0.246 32.258 32.500 0.006 0.000 0.743 11 K HN -0.448 7.812 8.250 0.016 0.000 0.458 12 K N -0.362 120.045 120.400 0.012 0.000 2.044 12 K HA -0.248 4.078 4.320 0.009 0.000 0.210 12 K C 1.631 178.236 176.600 0.009 0.000 1.049 12 K CA 2.635 58.928 56.287 0.011 0.000 0.927 12 K CB 0.046 32.554 32.500 0.013 0.000 0.713 12 K HN -0.456 7.582 8.250 0.015 0.221 0.443 13 L N -2.733 118.496 121.223 0.010 0.000 2.201 13 L HA -0.181 4.164 4.340 0.008 0.000 0.212 13 L C 0.710 177.584 176.870 0.007 0.000 1.105 13 L CA 1.361 56.206 54.840 0.009 0.000 0.775 13 L CB 0.521 42.586 42.059 0.010 0.000 0.913 13 L HN -0.657 7.580 8.230 0.012 0.000 0.440 14 L N 0.000 121.227 121.223 0.007 0.000 2.949 14 L HA 0.000 4.343 4.340 0.005 0.000 0.249 14 L CA 0.000 54.843 54.840 0.005 0.000 0.813 14 L CB 0.000 42.062 42.059 0.004 0.000 0.961 14 L HN 0.000 8.070 8.230 0.008 0.164 0.502