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 2kbm_1_X 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 4.354 4.350 0.007 0.000 0.228 1 T C 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 R N 2.131 122.637 120.500 0.010 0.000 2.734 2 R HA 0.303 4.650 4.340 0.012 0.000 0.271 2 R C -1.351 174.958 176.300 0.015 0.000 1.021 2 R CA -0.706 55.402 56.100 0.012 0.000 0.893 2 R CB 1.161 31.468 30.300 0.013 0.000 1.244 2 R HN 0.321 8.597 8.270 0.010 0.000 0.464 3 T N -1.931 112.635 114.554 0.019 0.000 2.723 3 T HA 0.174 4.538 4.350 0.022 0.000 0.297 3 T C 0.953 175.671 174.700 0.029 0.000 0.925 3 T CA -0.470 61.645 62.100 0.025 0.000 1.030 3 T CB 0.682 69.568 68.868 0.029 0.000 0.905 3 T HN 0.104 8.356 8.240 0.020 0.000 0.502 4 K N 4.409 124.824 120.400 0.025 0.000 2.057 4 K HA -0.240 4.092 4.320 0.020 0.000 0.207 4 K C -0.273 176.348 176.600 0.035 0.000 1.049 4 K CA 1.557 57.858 56.287 0.024 0.000 0.931 4 K CB 0.010 32.520 32.500 0.017 0.000 0.714 4 K HN 0.391 8.655 8.250 0.022 0.000 0.440 5 I N -1.516 119.083 120.570 0.048 0.000 2.468 5 I HA 0.091 4.312 4.170 0.085 0.000 0.284 5 I C -2.018 174.159 176.117 0.101 0.000 1.038 5 I CA -0.401 60.947 61.300 0.079 0.000 1.083 5 I CB 1.037 39.081 38.000 0.074 0.000 1.223 5 I HN -0.681 7.555 8.210 0.043 0.000 0.443 6 D N 7.369 127.845 120.400 0.127 0.000 2.582 6 D HA 0.001 4.689 4.640 0.081 0.000 0.246 6 D C 0.210 176.596 176.300 0.144 0.000 1.334 6 D CA -0.776 53.286 54.000 0.103 0.000 0.805 6 D CB -0.463 40.376 40.800 0.065 0.000 1.087 6 D HN 0.113 8.568 8.370 0.143 0.000 0.499 7 W N 2.258 123.558 121.300 -0.000 0.000 2.355 7 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 7 W C 1.498 178.017 176.519 -0.000 0.000 1.206 7 W CA 2.534 59.879 57.345 -0.000 0.000 1.284 7 W CB 0.120 29.580 29.460 -0.000 0.000 1.145 7 W HN -0.287 8.029 8.180 0.343 0.070 0.502 8 N N -1.330 117.335 118.700 -0.057 0.000 2.192 8 N HA -0.398 3.971 4.740 -0.618 0.000 0.188 8 N C 2.102 177.455 175.510 -0.261 0.000 1.013 8 N CA 3.022 55.897 53.050 -0.291 0.000 0.863 8 N CB -0.638 37.805 38.487 -0.075 0.000 0.990 8 N HN 0.272 8.783 8.380 0.219 0.000 0.430 9 K N -0.181 120.135 120.400 -0.140 0.000 2.209 9 K HA -0.221 4.040 4.320 -0.099 0.000 0.204 9 K C 1.331 177.838 176.600 -0.156 0.000 1.048 9 K CA 2.027 58.249 56.287 -0.109 0.000 0.940 9 K CB -0.165 32.307 32.500 -0.046 0.000 0.729 9 K HN -0.634 7.450 8.250 -0.067 0.126 0.451 10 I N -0.001 120.428 120.570 -0.234 0.000 2.185 10 I HA -0.420 3.672 4.170 -0.130 0.000 0.246 10 I C 1.217 177.190 176.117 -0.239 0.000 1.088 10 I CA 2.440 63.595 61.300 -0.242 0.000 1.347 10 I CB 0.396 38.152 38.000 -0.407 0.000 1.041 10 I HN 0.175 8.036 8.210 -0.266 0.190 0.415 11 L N -0.444 120.591 121.223 -0.314 0.000 2.056 11 L HA -0.147 4.071 4.340 -0.203 0.000 0.207 11 L C 0.633 177.418 176.870 -0.142 0.000 1.078 11 L CA 1.704 56.407 54.840 -0.228 0.000 0.749 11 L CB 0.531 42.436 42.059 -0.256 0.000 0.901 11 L HN -0.486 7.378 8.230 -0.417 0.115 0.433 12 S N 0.000 115.623 115.700 -0.129 0.000 2.498 12 S HA 0.000 4.426 4.470 -0.073 0.000 0.327 12 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 12 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 12 S HN 0.000 8.124 8.310 -0.154 0.093 0.517