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_Y 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 4.361 4.350 0.018 0.000 0.228 1 T C 0.000 174.711 174.700 0.019 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.880 68.868 0.019 0.000 0.612 2 R N 1.441 121.949 120.500 0.014 0.000 2.096 2 R HA -0.056 4.293 4.340 0.015 0.000 0.235 2 R C 0.926 177.234 176.300 0.012 0.000 1.127 2 R CA 2.326 58.433 56.100 0.012 0.000 0.968 2 R CB -1.315 28.990 30.300 0.008 0.000 0.861 2 R HN 0.139 8.416 8.270 0.012 0.000 0.440 3 T N -5.712 108.848 114.554 0.011 0.000 3.077 3 T HA -0.154 4.200 4.350 0.008 0.000 0.269 3 T C -0.640 174.069 174.700 0.014 0.000 1.146 3 T CA 1.448 63.555 62.100 0.010 0.000 1.091 3 T CB 0.012 68.885 68.868 0.009 0.000 0.892 3 T HN -0.194 8.044 8.240 0.010 0.008 0.533 4 K N -0.105 120.307 120.400 0.019 0.000 2.482 4 K HA 0.183 4.519 4.320 0.026 0.000 0.257 4 K C -1.637 174.986 176.600 0.038 0.000 0.969 4 K CA -1.431 54.872 56.287 0.027 0.000 0.842 4 K CB 3.986 36.501 32.500 0.025 0.000 1.359 4 K HN -0.454 7.586 8.250 0.019 0.221 0.441 5 I N -1.466 119.136 120.570 0.053 0.000 2.378 5 I HA 0.249 4.465 4.170 0.076 0.000 0.291 5 I C -1.031 175.149 176.117 0.105 0.000 0.992 5 I CA -0.489 60.861 61.300 0.083 0.000 1.154 5 I CB 0.846 38.901 38.000 0.092 0.000 1.315 5 I HN 0.067 8.307 8.210 0.050 0.000 0.448 6 D N 4.284 124.755 120.400 0.117 0.000 2.501 6 D HA 0.199 4.883 4.640 0.073 0.000 0.226 6 D C -0.272 176.111 176.300 0.138 0.000 1.198 6 D CA -0.477 53.580 54.000 0.096 0.000 0.830 6 D CB 0.154 40.991 40.800 0.061 0.000 1.014 6 D HN 0.357 8.798 8.370 0.118 0.000 0.496 7 W N 2.589 123.889 121.300 -0.000 0.000 2.333 7 W HA -0.272 4.388 4.660 -0.000 0.000 0.316 7 W C 0.896 177.415 176.519 -0.000 0.000 1.215 7 W CA 3.495 60.840 57.345 -0.000 0.000 1.278 7 W CB 0.295 29.755 29.460 -0.000 0.000 1.154 7 W HN -0.210 8.086 8.180 0.328 0.081 0.486 8 N N -1.205 117.432 118.700 -0.105 0.000 2.192 8 N HA -0.478 3.860 4.740 -0.669 0.000 0.188 8 N C 1.994 177.337 175.510 -0.278 0.000 1.013 8 N CA 3.029 55.879 53.050 -0.333 0.000 0.863 8 N CB -1.297 37.122 38.487 -0.113 0.000 0.990 8 N HN 0.395 8.876 8.380 0.169 0.000 0.430 9 K N 0.159 120.470 120.400 -0.147 0.000 2.281 9 K HA -0.257 4.003 4.320 -0.099 0.000 0.203 9 K C 2.199 178.710 176.600 -0.148 0.000 1.046 9 K CA 2.208 58.430 56.287 -0.108 0.000 0.938 9 K CB -0.377 32.097 32.500 -0.043 0.000 0.737 9 K HN -0.777 7.310 8.250 -0.075 0.118 0.458 10 I N 0.479 120.912 120.570 -0.227 0.000 2.248 10 I HA -0.425 3.675 4.170 -0.118 0.000 0.248 10 I C 1.033 177.010 176.117 -0.234 0.000 1.107 10 I CA 2.687 63.850 61.300 -0.228 0.000 1.373 10 I CB 0.206 37.983 38.000 -0.372 0.000 1.055 10 I HN 0.374 8.214 8.210 -0.273 0.206 0.418 11 L N -0.107 120.931 121.223 -0.308 0.000 2.056 11 L HA -0.151 4.059 4.340 -0.216 0.000 0.207 11 L C 0.674 177.459 176.870 -0.140 0.000 1.078 11 L CA 1.992 56.693 54.840 -0.231 0.000 0.749 11 L CB -0.347 41.558 42.059 -0.257 0.000 0.901 11 L HN -0.036 7.802 8.230 -0.399 0.153 0.433 12 S N 0.000 115.626 115.700 -0.123 0.000 2.498 12 S HA 0.000 4.428 4.470 -0.070 0.000 0.327 12 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 12 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 12 S HN 0.000 8.114 8.310 -0.145 0.109 0.517