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 1cb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDYWLAHKAL A 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 3.689 4.170 -0.802 0.000 0.288 1 I C 0.000 176.041 176.117 -0.127 0.000 1.063 1 I CA 0.000 61.018 61.300 -0.471 0.000 1.566 1 I CB 0.000 37.616 38.000 -0.640 0.000 1.214 2 D N -1.365 118.987 120.400 -0.081 0.000 4.435 2 D HA -0.381 4.273 4.640 0.024 0.000 0.221 2 D C 1.011 177.344 176.300 0.055 0.000 1.021 2 D CA 2.942 56.965 54.000 0.038 0.000 2.165 2 D CB -1.221 39.662 40.800 0.139 0.000 1.159 2 D HN 0.078 8.370 8.370 -0.130 0.000 0.408 3 Y N -3.354 116.965 120.300 0.031 0.000 2.176 3 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 3 Y C 1.399 177.188 175.900 -0.184 0.000 1.122 3 Y CA 2.047 60.011 58.100 -0.225 0.000 1.128 3 Y CB -0.586 37.484 38.460 -0.650 0.000 1.005 3 Y HN 0.248 8.681 8.280 0.326 0.043 0.509 4 W N -1.340 119.073 121.300 -1.478 0.000 2.187 4 W HA -0.503 3.867 4.660 -0.482 0.000 0.346 4 W C 2.482 178.931 176.519 -0.116 0.000 1.443 4 W CA 3.924 60.869 57.345 -0.667 0.000 1.482 4 W CB -1.184 27.895 29.460 -0.634 0.000 1.062 4 W HN -0.385 6.296 8.180 -2.499 0.000 0.479 5 L N -0.610 120.703 121.223 0.150 0.000 2.030 5 L HA -0.446 3.965 4.340 0.119 0.000 0.222 5 L C 1.206 178.199 176.870 0.205 0.000 1.082 5 L CA 3.088 58.017 54.840 0.148 0.000 0.785 5 L CB -0.432 41.689 42.059 0.104 0.000 0.895 5 L HN -0.436 7.835 8.230 0.075 0.004 0.439 6 A N -4.872 118.159 122.820 0.351 0.000 2.307 6 A HA 0.008 4.395 4.320 0.112 0.000 0.218 6 A C 0.112 177.768 177.584 0.120 0.000 1.228 6 A CA 1.008 53.181 52.037 0.227 0.000 0.857 6 A CB -0.518 18.584 19.000 0.169 0.000 0.897 6 A HN 0.324 8.665 8.150 0.449 0.079 0.495 7 H N -3.052 116.054 119.070 0.061 0.000 2.143 7 H HA 0.110 4.678 4.556 0.020 0.000 0.238 7 H C -0.834 174.481 175.328 -0.023 0.000 0.914 7 H CA -0.258 55.805 56.048 0.024 0.000 1.154 7 H CB 1.972 31.782 29.762 0.080 0.000 1.359 7 H HN 0.369 8.710 8.280 0.515 0.248 0.493 8 K N -1.574 118.897 120.400 0.117 0.000 7.163 8 K HA -0.202 4.202 4.320 0.140 0.000 0.574 8 K C -0.502 176.084 176.600 -0.022 0.000 2.584 8 K CA 0.153 56.481 56.287 0.069 0.000 2.032 8 K CB -0.047 32.511 32.500 0.097 0.000 2.177 8 K HN -0.194 8.021 8.250 0.121 0.108 0.203 9 A N 0.993 123.800 122.820 -0.023 0.000 2.019 9 A HA -0.234 4.021 4.320 -0.108 0.000 0.219 9 A C -0.103 177.476 177.584 -0.008 0.000 1.164 9 A CA 1.537 53.549 52.037 -0.042 0.000 0.644 9 A CB -0.515 18.496 19.000 0.019 0.000 0.805 9 A HN 0.201 8.387 8.150 0.060 0.000 0.449 10 L N -6.075 115.157 121.223 0.016 0.000 6.817 10 L HA -0.389 3.964 4.340 0.022 0.000 0.082 10 L C -1.388 175.486 176.870 0.008 0.000 1.378 10 L CA 1.106 55.954 54.840 0.014 0.000 1.736 10 L CB -0.235 41.828 42.059 0.007 0.000 2.614 10 L HN -0.453 7.766 8.230 0.034 0.032 1.041 11 A N 0.000 122.822 122.820 0.004 0.000 0.000 11 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 11 A CA 0.000 52.038 52.037 0.002 0.000 0.000 11 A CB 0.000 19.004 19.000 0.007 0.000 0.000 11 A HN 0.000 8.152 8.150 0.003 0.000 0.000