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 1mq1_16_C DATA FIRST_RESID 1 DATA SEQUENCE TRTKIDWNKI LS 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 T HA 0.000 4.382 4.350 0.054 0.000 0.228 1 T C 0.000 174.724 174.700 0.039 0.000 1.109 1 T CA 0.000 62.124 62.100 0.041 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 R N 0.704 121.220 120.500 0.026 0.000 2.092 2 R HA -0.148 4.207 4.340 0.025 0.000 0.226 2 R C 1.799 178.110 176.300 0.019 0.000 1.140 2 R CA 2.460 58.573 56.100 0.022 0.000 0.910 2 R CB -0.061 30.247 30.300 0.013 0.000 0.822 2 R HN -0.032 8.251 8.270 0.022 0.000 0.433 3 T N -2.634 111.925 114.554 0.009 0.000 3.086 3 T HA 0.018 4.364 4.350 -0.007 0.000 0.250 3 T C 0.756 175.449 174.700 -0.011 0.000 1.074 3 T CA 0.858 62.955 62.100 -0.005 0.000 0.988 3 T CB -0.011 68.850 68.868 -0.012 0.000 0.988 3 T HN -0.397 7.848 8.240 0.008 0.000 0.530 4 K N 1.170 121.575 120.400 0.008 0.000 2.487 4 K HA -0.033 4.283 4.320 -0.007 0.000 0.192 4 K C 0.071 176.693 176.600 0.038 0.000 1.027 4 K CA 0.704 56.999 56.287 0.013 0.000 1.054 4 K CB -0.326 32.190 32.500 0.028 0.000 0.824 4 K HN -0.136 8.072 8.250 0.017 0.053 0.510 5 I N -8.847 111.755 120.570 0.053 0.000 3.474 5 I HA -0.493 3.766 4.170 0.148 0.000 0.206 5 I C -1.465 174.846 176.117 0.323 0.000 0.435 5 I CA 1.176 62.565 61.300 0.149 0.000 1.300 5 I CB -2.087 35.885 38.000 -0.047 0.000 1.070 5 I HN -0.381 7.767 8.210 0.035 0.084 0.305 6 D N -3.784 116.737 120.400 0.202 0.000 3.039 6 D HA -0.314 4.400 4.640 0.123 0.000 0.222 6 D C 0.022 176.467 176.300 0.242 0.000 1.179 6 D CA 1.890 55.995 54.000 0.175 0.000 0.880 6 D CB -0.625 40.244 40.800 0.115 0.000 1.115 6 D HN 0.243 8.527 8.370 0.130 0.165 0.416 7 W N -2.738 118.562 121.300 -0.000 0.000 2.374 7 W HA -0.299 4.361 4.660 -0.000 0.000 0.288 7 W C 0.388 176.907 176.519 -0.000 0.000 1.218 7 W CA 2.133 59.478 57.345 -0.000 0.000 1.245 7 W CB 0.163 29.623 29.460 -0.000 0.000 1.126 7 W HN -0.696 7.735 8.180 0.524 0.063 0.545 8 N N -7.161 111.672 118.700 0.221 0.000 3.671 8 N HA -0.394 4.403 4.740 0.094 0.000 0.241 8 N C 0.324 175.897 175.510 0.106 0.000 0.290 8 N CA 2.251 55.374 53.050 0.121 0.000 3.129 8 N CB -1.859 36.677 38.487 0.082 0.000 1.459 8 N HN -0.226 8.273 8.380 0.231 0.020 0.276 9 K N 2.148 122.610 120.400 0.103 0.000 2.214 9 K HA 0.022 4.377 4.320 0.060 0.000 0.201 9 K C 1.345 178.000 176.600 0.092 0.000 1.049 9 K CA 1.478 57.812 56.287 0.078 0.000 0.978 9 K CB -0.035 32.500 32.500 0.058 0.000 0.842 9 K HN -0.119 8.195 8.250 0.106 0.000 0.474 10 I N 1.183 121.841 120.570 0.146 0.000 2.091 10 I HA -0.325 3.912 4.170 0.112 0.000 0.239 10 I C 1.131 177.301 176.117 0.088 0.000 1.061 10 I CA 2.076 63.473 61.300 0.162 0.000 1.317 10 I CB -0.018 38.174 38.000 0.320 0.000 1.031 10 I HN -0.185 8.125 8.210 0.167 0.000 0.401 11 L N -3.140 118.133 121.223 0.082 0.000 2.529 11 L HA 0.050 4.304 4.340 -0.142 0.000 0.223 11 L C 0.188 177.034 176.870 -0.040 0.000 1.113 11 L CA -0.191 54.586 54.840 -0.105 0.000 0.861 11 L CB 0.030 41.851 42.059 -0.395 0.000 1.012 11 L HN -0.226 8.147 8.230 0.239 0.000 0.461 12 S N 0.000 115.721 115.700 0.035 0.000 2.498 12 S HA 0.000 4.698 4.470 0.047 -0.199 0.327 12 S CA 0.000 58.218 58.200 0.030 0.000 1.107 12 S CB 0.000 63.203 63.200 0.005 0.000 0.593 12 S HN 0.000 8.283 8.310 0.085 0.078 0.517