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_C 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 0.104 0.000 0.988 1 K CA 0.000 56.318 56.287 0.052 0.000 0.838 1 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 2 K N 1.597 122.031 120.400 0.056 0.000 2.057 2 K HA -0.184 4.213 4.320 0.127 0.000 0.207 2 K C 1.882 178.596 176.600 0.189 0.000 1.049 2 K CA 2.467 58.819 56.287 0.109 0.000 0.931 2 K CB -0.290 32.234 32.500 0.041 0.000 0.714 2 K HN 0.163 8.421 8.250 0.014 0.000 0.440 3 A N -2.055 120.844 122.820 0.131 0.000 1.877 3 A HA -0.154 4.239 4.320 0.122 0.000 0.216 3 A C 1.664 179.353 177.584 0.175 0.000 1.186 3 A CA 2.768 54.883 52.037 0.130 0.000 0.620 3 A CB -1.224 17.826 19.000 0.082 0.000 0.822 3 A HN 0.090 8.295 8.150 0.092 0.000 0.443 4 V N -5.263 114.755 119.914 0.173 0.000 2.809 4 V HA -0.198 3.993 4.120 0.118 0.000 0.256 4 V C 0.962 177.185 176.094 0.216 0.000 1.080 4 V CA 1.854 64.251 62.300 0.162 0.000 1.102 4 V CB -0.738 31.170 31.823 0.142 0.000 0.705 4 V HN -0.418 7.865 8.190 0.155 0.000 0.475 5 W N 1.728 123.058 121.300 0.050 0.000 2.363 5 W HA -0.495 4.179 4.660 0.024 0.000 0.296 5 W C 1.006 177.563 176.519 0.063 0.000 1.212 5 W CA 3.582 60.954 57.345 0.045 0.000 1.260 5 W CB 0.064 29.552 29.460 0.046 0.000 1.131 5 W HN -0.043 8.253 8.180 0.418 0.134 0.530 6 H N -0.452 118.686 119.070 0.114 0.000 2.387 6 H HA -0.433 4.115 4.556 -0.013 0.000 0.299 6 H C 1.711 177.001 175.328 -0.063 0.000 1.090 6 H CA 4.443 60.496 56.048 0.009 0.000 1.332 6 H CB 0.012 29.802 29.762 0.047 0.000 1.386 6 H HN -0.554 7.947 8.280 0.379 0.007 0.516 7 K N 0.160 120.493 120.400 -0.110 0.000 2.009 7 K HA -0.344 3.839 4.320 -0.228 0.000 0.210 7 K C 2.284 178.735 176.600 -0.248 0.000 1.049 7 K CA 3.448 59.628 56.287 -0.179 0.000 0.929 7 K CB -0.251 32.216 32.500 -0.055 0.000 0.714 7 K HN -0.719 7.470 8.250 0.060 0.098 0.440 8 L N -0.336 120.727 121.223 -0.268 0.000 2.017 8 L HA -0.285 3.911 4.340 -0.240 0.000 0.208 8 L C 2.057 178.703 176.870 -0.373 0.000 1.073 8 L CA 3.390 58.032 54.840 -0.330 0.000 0.745 8 L CB -0.279 41.504 42.059 -0.459 0.000 0.894 8 L HN -0.609 7.486 8.230 -0.226 0.000 0.432 9 L N -1.839 119.105 121.223 -0.464 0.000 2.093 9 L HA -0.299 3.849 4.340 -0.321 0.000 0.208 9 L C 2.007 178.701 176.870 -0.293 0.000 1.085 9 L CA 2.750 57.373 54.840 -0.360 0.000 0.755 9 L CB -0.831 41.029 42.059 -0.333 0.000 0.904 9 L HN -0.215 7.684 8.230 -0.552 0.000 0.435 10 S N -1.729 113.723 115.700 -0.412 0.000 2.345 10 S HA -0.288 4.012 4.470 -0.283 0.000 0.220 10 S C 1.595 176.051 174.600 -0.239 0.000 1.031 10 S CA 2.771 60.734 58.200 -0.394 0.000 0.996 10 S CB 0.026 62.785 63.200 -0.735 0.000 0.882 10 S HN 0.452 8.335 8.310 -0.513 0.119 0.445 11 K N 0.556 120.819 120.400 -0.228 0.000 2.057 11 K HA -0.141 4.107 4.320 -0.120 0.000 0.206 11 K C 0.296 176.816 176.600 -0.133 0.000 1.050 11 K CA 0.353 56.551 56.287 -0.148 0.000 0.935 11 K CB 0.446 32.869 32.500 -0.129 0.000 0.715 11 K HN 0.012 7.973 8.250 -0.276 0.123 0.439 12 Q N 0.000 119.703 119.800 -0.162 0.000 2.315 12 Q HA 0.000 4.296 4.340 -0.163 -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 -0.128 0.000 1.108 12 Q HN 0.000 8.020 8.270 -0.203 0.129 0.481