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_D 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 0.706 121.222 120.500 0.026 0.000 2.092 2 R HA -0.149 4.206 4.340 0.025 0.000 0.226 2 R C 1.800 178.111 176.300 0.019 0.000 1.140 2 R CA 2.460 58.573 56.100 0.021 0.000 0.910 2 R CB -0.062 30.246 30.300 0.013 0.000 0.822 2 R HN -0.033 8.250 8.270 0.022 0.000 0.433 3 T N -2.635 111.924 114.554 0.009 0.000 3.086 3 T HA 0.018 4.364 4.350 -0.007 0.000 0.250 3 T C 0.755 175.448 174.700 -0.011 0.000 1.074 3 T CA 0.858 62.955 62.100 -0.005 0.000 0.988 3 T CB -0.010 68.851 68.868 -0.012 0.000 0.988 3 T HN -0.396 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 -0.032 4.284 4.320 -0.007 0.000 0.192 4 K C 0.069 176.692 176.600 0.038 0.000 1.027 4 K CA 0.695 56.990 56.287 0.013 0.000 1.054 4 K CB -0.326 32.191 32.500 0.028 0.000 0.824 4 K HN -0.136 8.071 8.250 0.017 0.053 0.510 5 I N -8.840 111.762 120.570 0.053 0.000 3.474 5 I HA -0.493 3.766 4.170 0.148 0.000 0.206 5 I C -1.466 174.845 176.117 0.322 0.000 0.435 5 I CA 1.178 62.567 61.300 0.149 0.000 1.300 5 I CB -2.085 35.886 38.000 -0.047 0.000 1.070 5 I HN -0.380 7.767 8.210 0.035 0.084 0.305 6 D N -3.786 116.735 120.400 0.202 0.000 3.039 6 D HA -0.314 4.400 4.640 0.123 0.000 0.222 6 D C 0.019 176.464 176.300 0.242 0.000 1.179 6 D CA 1.889 55.994 54.000 0.175 0.000 0.880 6 D CB -0.626 40.243 40.800 0.115 0.000 1.115 6 D HN 0.243 8.526 8.370 0.130 0.165 0.416 7 W N -2.737 118.563 121.300 -0.000 0.000 2.374 7 W HA -0.298 4.362 4.660 -0.000 0.000 0.288 7 W C 0.386 176.905 176.519 -0.000 0.000 1.218 7 W CA 2.125 59.470 57.345 -0.000 0.000 1.245 7 W CB 0.164 29.624 29.460 -0.000 0.000 1.126 7 W HN -0.696 7.735 8.180 0.523 0.063 0.545 8 N N -7.149 111.684 118.700 0.221 0.000 3.671 8 N HA -0.394 4.402 4.740 0.094 0.000 0.241 8 N C 0.328 175.902 175.510 0.106 0.000 0.290 8 N CA 2.254 55.376 53.050 0.121 0.000 3.129 8 N CB -1.862 36.675 38.487 0.082 0.000 1.459 8 N HN -0.226 8.273 8.380 0.232 0.020 0.276 9 K N 2.148 122.610 120.400 0.103 0.000 2.214 9 K HA 0.021 4.377 4.320 0.060 0.000 0.201 9 K C 1.346 178.001 176.600 0.092 0.000 1.049 9 K CA 1.479 57.813 56.287 0.078 0.000 0.978 9 K CB -0.036 32.499 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 1.182 121.840 120.570 0.146 0.000 2.091 10 I HA -0.325 3.912 4.170 0.112 0.000 0.239 10 I C 1.132 177.302 176.117 0.088 0.000 1.061 10 I CA 2.075 63.472 61.300 0.162 0.000 1.317 10 I CB -0.017 38.175 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 -3.142 118.131 121.223 0.083 0.000 2.529 11 L HA 0.050 4.305 4.340 -0.142 0.000 0.223 11 L C 0.187 177.033 176.870 -0.040 0.000 1.113 11 L CA -0.191 54.586 54.840 -0.105 0.000 0.861 11 L CB 0.032 41.854 42.059 -0.394 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 4.697 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 8.282 8.310 0.085 0.079 0.517