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 1d7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE INLKALAALA KKIL 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 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 N N 4.079 122.779 118.700 -0.000 0.000 2.321 2 N HA 0.172 4.912 4.740 -0.000 0.000 0.242 2 N C -0.852 174.658 175.510 -0.000 0.000 1.141 2 N CA -0.481 52.569 53.050 -0.000 0.000 0.864 2 N CB 1.173 39.660 38.487 -0.000 0.000 1.100 2 N HN 0.284 8.664 8.380 -0.000 0.000 0.510 3 L N 0.387 121.610 121.223 -0.000 0.000 2.221 3 L HA -0.008 4.332 4.340 -0.000 0.000 0.202 3 L C 1.451 178.321 176.870 -0.000 0.000 1.074 3 L CA 2.091 56.931 54.840 -0.000 0.000 0.795 3 L CB 0.611 42.670 42.059 -0.000 0.000 0.960 3 L HN -0.280 7.850 8.230 -0.000 0.100 0.458 4 K N -0.753 119.647 120.400 -0.000 0.000 2.366 4 K HA -0.149 4.171 4.320 -0.000 0.000 0.198 4 K C 1.795 178.395 176.600 -0.000 0.000 1.044 4 K CA 1.921 58.208 56.287 -0.000 0.000 0.973 4 K CB 0.034 32.534 32.500 -0.000 0.000 0.767 4 K HN -0.013 8.237 8.250 -0.000 0.000 0.475 5 A N 0.177 122.997 122.820 -0.000 0.000 1.898 5 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 5 A C 1.142 178.726 177.584 -0.000 0.000 1.181 5 A CA 2.536 54.573 52.037 -0.000 0.000 0.620 5 A CB -1.270 17.730 19.000 -0.000 0.000 0.819 5 A HN -0.086 8.090 8.150 -0.000 -0.026 0.442 6 L N -2.393 118.830 121.223 -0.000 0.000 2.083 6 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 6 L C 1.896 178.766 176.870 -0.000 0.000 1.083 6 L CA 1.531 56.371 54.840 -0.000 0.000 0.752 6 L CB -0.721 41.338 42.059 -0.000 0.000 0.899 6 L HN -0.219 7.893 8.230 -0.000 0.118 0.433 7 A N -1.865 120.955 122.820 -0.000 0.000 1.935 7 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 7 A C 1.882 179.466 177.584 -0.000 0.000 1.178 7 A CA 2.655 54.692 52.037 -0.000 0.000 0.640 7 A CB -1.029 17.971 19.000 -0.000 0.000 0.825 7 A HN -0.300 7.664 8.150 -0.000 0.186 0.447 8 A N -0.510 122.310 122.820 -0.000 0.000 2.015 8 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 8 A C 1.974 179.558 177.584 -0.000 0.000 1.163 8 A CA 2.617 54.654 52.037 -0.000 0.000 0.646 8 A CB -0.814 18.186 19.000 -0.000 0.000 0.806 8 A HN -0.358 7.687 8.150 -0.000 0.104 0.448 9 L N -2.038 119.185 121.223 -0.000 0.000 2.049 9 L HA -0.270 4.070 4.340 -0.000 0.000 0.203 9 L C 2.401 179.271 176.870 -0.000 0.000 1.074 9 L CA 2.647 57.487 54.840 -0.000 0.000 0.749 9 L CB -0.174 41.885 42.059 -0.000 0.000 0.907 9 L HN -0.763 7.338 8.230 -0.000 0.129 0.439 10 A N -2.035 120.785 122.820 -0.000 0.000 1.986 10 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 10 A C 1.757 179.341 177.584 -0.000 0.000 1.171 10 A CA 2.937 54.974 52.037 -0.000 0.000 0.640 10 A CB -0.884 18.116 19.000 -0.000 0.000 0.811 10 A HN -0.367 7.783 8.150 -0.000 0.000 0.451 11 K N -1.752 118.648 120.400 -0.000 0.000 2.057 11 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 11 K C 2.000 178.600 176.600 -0.000 0.000 1.050 11 K CA 2.273 58.560 56.287 -0.000 0.000 0.935 11 K CB -0.491 32.009 32.500 -0.000 0.000 0.715 11 K HN -0.451 7.765 8.250 -0.000 0.034 0.439 12 K N -0.756 119.644 120.400 -0.000 0.000 2.522 12 K HA -0.069 4.251 4.320 -0.000 0.000 0.194 12 K C 0.481 177.081 176.600 -0.000 0.000 1.026 12 K CA 0.455 56.742 56.287 -0.000 0.000 1.119 12 K CB -0.884 31.616 32.500 -0.000 0.000 0.856 12 K HN -0.465 7.611 8.250 -0.000 0.173 0.513 13 I N -2.083 118.487 120.570 -0.000 0.000 2.500 13 I HA -0.246 3.924 4.170 -0.000 0.000 0.252 13 I C 0.203 176.320 176.117 -0.000 0.000 1.142 13 I CA 0.984 62.284 61.300 -0.000 0.000 1.451 13 I CB 0.875 38.875 38.000 -0.000 0.000 1.093 13 I HN -0.529 7.551 8.210 -0.000 0.130 0.430 14 L N 0.000 121.223 121.223 -0.000 0.000 2.949 14 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 14 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 14 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 14 L HN 0.000 8.192 8.230 -0.000 0.038 0.502