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 1zh7_1_C DATA FIRST_RESID 16 DATA SEQUENCE SHPTILYTLL S 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.671 174.600 0.118 0.000 1.055 16 S CA 0.000 58.238 58.200 0.064 0.000 1.107 16 S CB 0.000 63.232 63.200 0.054 0.000 0.593 17 H N 2.447 121.512 119.070 -0.009 0.000 2.680 17 H HA -0.056 4.500 4.556 0.000 0.000 0.328 17 H C -2.848 172.470 175.328 -0.017 0.000 1.139 17 H CA 0.871 56.902 56.048 -0.028 0.000 1.124 17 H CB -1.351 28.363 29.762 -0.079 0.000 1.584 17 H HN 0.224 nan 8.280 nan 0.000 0.410 18 P HA -0.124 nan 4.420 nan 0.000 0.238 18 P C 0.994 178.265 177.300 -0.050 0.000 1.090 18 P CA 1.314 64.398 63.100 -0.026 0.000 0.944 18 P CB 0.496 32.201 31.700 0.009 0.000 0.881 19 T N 3.317 117.849 114.554 -0.037 0.000 2.542 19 T HA -0.155 4.195 4.350 -0.000 0.000 0.257 19 T C 1.714 176.434 174.700 0.033 0.000 1.111 19 T CA 0.989 63.075 62.100 -0.025 0.000 1.203 19 T CB -0.292 68.570 68.868 -0.009 0.000 0.866 19 T HN 0.069 nan 8.240 nan 0.000 0.399 20 I N 1.467 122.053 120.570 0.026 0.000 2.194 20 I HA -0.117 4.053 4.170 -0.000 0.000 0.246 20 I C 2.612 178.750 176.117 0.034 0.000 1.093 20 I CA 1.252 62.569 61.300 0.029 0.000 1.355 20 I CB -1.405 36.605 38.000 0.017 0.000 1.046 20 I HN 0.419 nan 8.210 nan 0.000 0.413 21 L N -0.716 120.526 121.223 0.031 0.000 2.083 21 L HA -0.281 4.059 4.340 -0.000 0.000 0.209 21 L C 2.663 179.546 176.870 0.021 0.000 1.083 21 L CA 1.629 56.480 54.840 0.018 0.000 0.752 21 L CB -0.440 41.627 42.059 0.014 0.000 0.899 21 L HN 0.192 nan 8.230 nan 0.000 0.433 22 Y N 0.497 120.747 120.300 -0.084 0.000 2.163 22 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 22 Y C 2.602 178.465 175.900 -0.062 0.000 1.136 22 Y CA 2.267 60.307 58.100 -0.100 0.000 1.147 22 Y CB -0.247 38.104 38.460 -0.181 0.000 0.987 22 Y HN 0.064 nan 8.280 nan 0.000 0.509 23 T N 0.605 115.249 114.554 0.150 0.000 2.803 23 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 23 T C 1.617 176.318 174.700 0.002 0.000 1.052 23 T CA 1.405 63.555 62.100 0.084 0.000 1.136 23 T CB -0.343 68.566 68.868 0.069 0.000 0.864 23 T HN 0.118 nan 8.240 nan 0.000 0.467 24 L N 0.198 121.412 121.223 -0.015 0.000 2.162 24 L HA 0.263 4.603 4.340 -0.000 0.000 0.205 24 L C 2.048 178.875 176.870 -0.072 0.000 1.086 24 L CA 1.264 56.084 54.840 -0.034 0.000 0.778 24 L CB -0.491 41.555 42.059 -0.022 0.000 0.928 24 L HN 0.269 nan 8.230 nan 0.000 0.446 25 L N -2.073 119.077 121.223 -0.123 0.000 2.341 25 L HA 0.040 4.380 4.340 -0.000 0.000 0.214 25 L C 1.450 178.191 176.870 -0.216 0.000 1.115 25 L CA 0.111 54.851 54.840 -0.166 0.000 0.820 25 L CB -0.185 41.758 42.059 -0.193 0.000 0.944 25 L HN 0.169 nan 8.230 nan 0.000 0.452 26 S N 0.000 115.534 115.700 -0.277 0.000 0.000 26 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 26 S CA 0.000 58.052 58.200 -0.246 0.000 0.000 26 S CB 0.000 63.007 63.200 -0.321 0.000 0.000 26 S HN 0.000 nan 8.310 nan 0.000 0.000