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 2k2f_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKAVWHKLLS KQ 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 K HA 0.000 4.373 4.320 0.089 0.000 0.191 1 K C 0.000 176.662 176.600 0.103 0.000 0.988 1 K CA 0.000 56.318 56.287 0.052 0.000 0.838 1 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 2 K N 1.605 122.038 120.400 0.055 0.000 2.063 2 K HA -0.184 4.213 4.320 0.128 0.000 0.208 2 K C 1.882 178.595 176.600 0.189 0.000 1.048 2 K CA 2.468 58.820 56.287 0.109 0.000 0.928 2 K CB -0.294 32.231 32.500 0.041 0.000 0.713 2 K HN 0.165 8.423 8.250 0.013 0.000 0.442 3 A N -2.057 120.841 122.820 0.131 0.000 1.877 3 A HA -0.150 4.243 4.320 0.122 0.000 0.216 3 A C 1.634 179.322 177.584 0.175 0.000 1.186 3 A CA 2.788 54.903 52.037 0.129 0.000 0.620 3 A CB -1.254 17.796 19.000 0.082 0.000 0.822 3 A HN 0.101 8.306 8.150 0.092 0.000 0.443 4 V N -5.145 114.872 119.914 0.173 0.000 2.809 4 V HA -0.189 4.002 4.120 0.118 0.000 0.256 4 V C 0.933 177.157 176.094 0.216 0.000 1.080 4 V CA 1.624 64.021 62.300 0.162 0.000 1.102 4 V CB -0.857 31.052 31.823 0.143 0.000 0.705 4 V HN -0.410 7.874 8.190 0.155 0.000 0.475 5 W N 1.753 123.083 121.300 0.050 0.000 2.363 5 W HA -0.497 4.177 4.660 0.023 0.000 0.296 5 W C 0.996 177.553 176.519 0.062 0.000 1.212 5 W CA 3.579 60.951 57.345 0.045 0.000 1.260 5 W CB 0.026 29.514 29.460 0.046 0.000 1.131 5 W HN -0.032 8.264 8.180 0.418 0.135 0.530 6 H N -0.456 118.682 119.070 0.114 0.000 2.387 6 H HA -0.433 4.115 4.556 -0.013 0.000 0.299 6 H C 1.715 177.006 175.328 -0.063 0.000 1.099 6 H CA 4.448 60.502 56.048 0.009 0.000 1.315 6 H CB 0.011 29.801 29.762 0.047 0.000 1.380 6 H HN -0.553 7.947 8.280 0.379 0.007 0.513 7 K N 0.158 120.492 120.400 -0.110 0.000 2.032 7 K HA -0.342 3.843 4.320 -0.226 0.000 0.209 7 K C 2.286 178.738 176.600 -0.248 0.000 1.048 7 K CA 3.444 59.624 56.287 -0.179 0.000 0.927 7 K CB -0.247 32.220 32.500 -0.054 0.000 0.712 7 K HN -0.716 7.472 8.250 0.060 0.098 0.441 8 L N -0.324 120.738 121.223 -0.268 0.000 2.017 8 L HA -0.284 3.912 4.340 -0.240 0.000 0.208 8 L C 2.053 178.699 176.870 -0.373 0.000 1.073 8 L CA 3.379 58.021 54.840 -0.331 0.000 0.745 8 L CB -0.287 41.496 42.059 -0.460 0.000 0.894 8 L HN -0.609 7.485 8.230 -0.226 0.000 0.432 9 L N -1.597 119.347 121.223 -0.466 0.000 2.093 9 L HA -0.294 3.853 4.340 -0.322 0.000 0.208 9 L C 2.147 178.840 176.870 -0.295 0.000 1.085 9 L CA 2.755 57.378 54.840 -0.362 0.000 0.755 9 L CB -0.937 40.921 42.059 -0.335 0.000 0.904 9 L HN -0.250 7.647 8.230 -0.554 0.000 0.435 10 S N -1.015 114.436 115.700 -0.415 0.000 2.345 10 S HA -0.287 4.013 4.470 -0.285 0.000 0.220 10 S C 1.577 176.034 174.600 -0.239 0.000 1.031 10 S CA 2.913 60.876 58.200 -0.395 0.000 0.996 10 S CB 0.121 62.883 63.200 -0.730 0.000 0.882 10 S HN 0.561 8.442 8.310 -0.516 0.119 0.445 11 K N 0.809 121.072 120.400 -0.228 0.000 2.057 11 K HA -0.130 4.117 4.320 -0.120 0.000 0.206 11 K C 0.220 176.741 176.600 -0.133 0.000 1.050 11 K CA 0.399 56.597 56.287 -0.148 0.000 0.935 11 K CB 0.519 32.942 32.500 -0.128 0.000 0.715 11 K HN 0.083 8.044 8.250 -0.276 0.123 0.439 12 Q N 0.000 119.702 119.800 -0.163 0.000 2.315 12 Q HA 0.000 4.295 4.340 -0.164 -0.054 0.214 12 Q CA 0.000 55.718 55.803 -0.141 0.000 1.022 12 Q CB 0.000 28.661 28.738 -0.129 0.000 1.108 12 Q HN 0.000 8.020 8.270 -0.203 0.128 0.481