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 3lnz_1_H DATA FIRST_RESID 1 DATA SEQUENCE TSFAEYWALL SP 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 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.621 174.700 -0.132 0.000 1.109 1 T CA 0.000 61.961 62.100 -0.233 0.000 1.349 1 T CB 0.000 68.506 68.868 -0.604 0.000 0.612 2 S N 2.176 117.818 115.700 -0.097 0.000 2.585 2 S HA 0.456 4.930 4.470 0.007 0.000 0.273 2 S C 1.255 175.967 174.600 0.186 0.000 1.339 2 S CA -0.693 57.550 58.200 0.072 0.000 1.028 2 S CB 0.296 63.529 63.200 0.056 0.000 0.906 2 S HN 0.636 nan 8.310 nan 0.000 0.528 3 F N 2.559 122.630 119.950 0.201 0.000 2.085 3 F HA -0.237 4.292 4.527 0.005 0.000 0.299 3 F C 2.406 178.353 175.800 0.246 0.000 1.096 3 F CA 2.250 60.410 58.000 0.266 0.000 1.227 3 F CB -1.072 38.001 39.000 0.121 0.000 0.983 3 F HN 0.787 nan 8.300 nan 0.000 0.482 4 A N -0.287 122.645 122.820 0.185 0.000 1.883 4 A HA -0.293 4.031 4.320 0.007 0.000 0.217 4 A C 2.239 179.837 177.584 0.023 0.000 1.186 4 A CA 1.994 54.098 52.037 0.111 0.000 0.624 4 A CB -1.155 17.928 19.000 0.139 0.000 0.822 4 A HN 0.638 nan 8.150 nan 0.000 0.444 5 E N -1.537 118.642 120.200 -0.035 0.000 2.031 5 E HA -0.225 4.129 4.350 0.007 0.000 0.193 5 E C 1.837 178.372 176.600 -0.107 0.000 0.994 5 E CA 1.386 57.726 56.400 -0.100 0.000 0.800 5 E CB -0.324 29.261 29.700 -0.191 0.000 0.752 5 E HN 0.648 nan 8.360 nan 0.000 0.447 6 Y N 0.113 120.361 120.300 -0.087 0.000 2.069 6 Y HA -0.293 4.260 4.550 0.006 0.000 0.278 6 Y C 2.231 178.037 175.900 -0.156 0.000 1.175 6 Y CA 1.758 59.787 58.100 -0.119 0.000 1.134 6 Y CB -0.952 37.431 38.460 -0.127 0.000 0.965 6 Y HN 0.357 nan 8.280 nan 0.000 0.498 7 W N 0.273 121.372 121.300 -0.336 0.000 2.342 7 W HA -0.254 4.407 4.660 0.003 0.000 0.297 7 W C 2.338 178.768 176.519 -0.149 0.000 1.213 7 W CA 1.876 59.012 57.345 -0.349 0.000 1.251 7 W CB -0.307 28.825 29.460 -0.547 0.000 1.136 7 W HN 0.115 nan 8.180 nan 0.000 0.526 8 A N 0.293 123.115 122.820 0.003 0.000 1.969 8 A HA -0.147 4.177 4.320 0.007 0.000 0.218 8 A C 2.070 179.592 177.584 -0.103 0.000 1.169 8 A CA 1.214 53.225 52.037 -0.044 0.000 0.635 8 A CB -1.031 17.971 19.000 0.004 0.000 0.810 8 A HN 0.314 nan 8.150 nan 0.000 0.445 9 L N -1.000 120.169 121.223 -0.089 0.000 2.083 9 L HA -0.168 4.176 4.340 0.007 0.000 0.209 9 L C 2.562 179.348 176.870 -0.140 0.000 1.083 9 L CA 1.336 56.126 54.840 -0.083 0.000 0.752 9 L CB -0.412 41.630 42.059 -0.029 0.000 0.899 9 L HN 0.543 nan 8.230 nan 0.000 0.433 10 L N -0.947 120.131 121.223 -0.242 0.000 2.109 10 L HA 0.023 4.367 4.340 0.007 0.000 0.207 10 L C 1.475 178.119 176.870 -0.376 0.000 1.086 10 L CA 0.892 55.520 54.840 -0.352 0.000 0.760 10 L CB -0.045 41.674 42.059 -0.567 0.000 0.910 10 L HN 0.028 nan 8.230 nan 0.000 0.437 11 S N 0.362 115.812 115.700 -0.417 0.000 2.603 11 S HA 0.344 4.818 4.470 0.007 0.000 0.268 11 S C -1.911 172.590 174.600 -0.164 0.000 1.317 11 S CA -0.971 57.042 58.200 -0.312 0.000 1.012 11 S CB 0.156 63.199 63.200 -0.262 0.000 0.926 11 S HN 0.255 nan 8.310 nan 0.000 0.539 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 12 P CB 0.000 31.670 31.700 -0.051 0.000 0.726