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 2czy_1_B DATA FIRST_RESID 43 DATA SEQUENCE APQLIMLANV ALTGE 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 43 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 43 A C 0.000 177.584 177.584 -0.000 0.000 1.274 43 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 43 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 44 P HA -0.122 4.298 4.420 -0.000 0.000 0.223 44 P C 0.557 177.857 177.300 -0.000 0.000 1.151 44 P CA 1.679 64.779 63.100 -0.000 0.000 0.787 44 P CB 0.271 31.971 31.700 -0.000 0.000 0.788 45 Q N -3.333 116.467 119.800 -0.000 0.000 2.245 45 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 45 Q C 2.277 178.277 176.000 -0.000 0.000 0.955 45 Q CA 2.177 57.980 55.803 -0.000 0.000 0.870 45 Q CB -1.034 27.704 28.738 -0.000 0.000 0.945 45 Q HN 0.628 8.860 8.270 -0.000 0.039 0.461 46 L N -0.525 120.698 121.223 -0.000 0.000 2.179 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 46 L C 1.796 178.666 176.870 -0.000 0.000 1.096 46 L CA 2.432 57.272 54.840 -0.000 0.000 0.779 46 L CB 0.075 42.134 42.059 -0.000 0.000 0.922 46 L HN -0.610 7.478 8.230 -0.000 0.143 0.443 47 I N -0.960 119.610 120.570 -0.000 0.000 2.353 47 I HA -0.383 3.787 4.170 -0.000 0.000 0.248 47 I C 2.024 178.141 176.117 -0.000 0.000 1.119 47 I CA 2.472 63.773 61.300 -0.000 0.000 1.417 47 I CB -0.984 37.016 38.000 -0.000 0.000 1.078 47 I HN -0.643 7.567 8.210 -0.000 0.000 0.421 48 M N -0.433 119.167 119.600 -0.000 0.000 2.319 48 M HA -0.196 4.284 4.480 -0.000 0.000 0.265 48 M C 1.702 178.002 176.300 -0.000 0.000 1.068 48 M CA 3.692 58.992 55.300 -0.000 0.000 1.118 48 M CB -0.362 32.238 32.600 -0.000 0.000 1.395 48 M HN -0.586 7.704 8.290 -0.000 0.000 0.435 49 L N 0.382 121.605 121.223 -0.000 0.000 2.027 49 L HA -0.344 3.996 4.340 -0.000 0.000 0.206 49 L C 2.075 178.945 176.870 -0.000 0.000 1.074 49 L CA 2.904 57.744 54.840 -0.000 0.000 0.745 49 L CB -0.393 41.666 42.059 -0.000 0.000 0.898 49 L HN -0.467 7.650 8.230 -0.000 0.113 0.433 50 A N -2.477 120.343 122.820 -0.000 0.000 1.969 50 A HA -0.361 3.959 4.320 -0.000 0.000 0.218 50 A C 1.883 179.467 177.584 -0.000 0.000 1.169 50 A CA 3.038 55.075 52.037 -0.000 0.000 0.635 50 A CB -0.910 18.090 19.000 -0.000 0.000 0.810 50 A HN -0.323 7.827 8.150 -0.000 0.000 0.445 51 N N -1.267 117.433 118.700 -0.000 0.000 2.084 51 N HA -0.257 4.483 4.740 -0.000 0.000 0.190 51 N C 1.959 177.469 175.510 -0.000 0.000 1.030 51 N CA 3.204 56.254 53.050 -0.000 0.000 0.849 51 N CB 0.118 38.605 38.487 -0.000 0.000 1.012 51 N HN -0.557 7.724 8.380 -0.000 0.099 0.423 52 V N -0.414 119.500 119.914 -0.000 0.000 2.626 52 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 52 V C 1.505 177.599 176.094 -0.000 0.000 1.067 52 V CA 4.027 66.327 62.300 -0.000 0.000 1.081 52 V CB -0.197 31.626 31.823 -0.000 0.000 0.686 52 V HN -0.316 7.874 8.190 -0.000 0.000 0.468 53 A N -0.450 122.370 122.820 -0.000 0.000 1.930 53 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 53 A C 1.491 179.075 177.584 -0.000 0.000 1.176 53 A CA 2.650 54.687 52.037 -0.000 0.000 0.632 53 A CB -0.298 18.702 19.000 -0.000 0.000 0.819 53 A HN -0.542 7.483 8.150 -0.000 0.125 0.445 54 L N -3.576 117.647 121.223 -0.000 0.000 2.446 54 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 54 L C 0.167 177.037 176.870 -0.000 0.000 1.116 54 L CA 1.639 56.479 54.840 -0.000 0.000 0.844 54 L CB 0.878 42.937 42.059 -0.000 0.000 0.970 54 L HN 0.040 8.082 8.230 -0.000 0.188 0.457 55 T N -5.073 109.481 114.554 -0.000 0.000 3.560 55 T HA 0.096 4.446 4.350 -0.000 0.000 0.256 55 T C -0.247 174.453 174.700 -0.000 0.000 0.734 55 T CA -0.337 61.763 62.100 -0.000 0.000 1.407 55 T CB 0.421 69.289 68.868 -0.000 0.000 0.933 55 T HN -0.188 7.826 8.240 -0.000 0.226 0.561 56 G N 2.218 111.018 108.800 -0.000 0.000 4.637 56 G HA2 0.082 4.042 3.960 -0.000 0.000 0.308 56 G HA3 0.082 4.153 3.960 -0.000 -0.110 0.308 56 G C -2.216 172.684 174.900 -0.000 0.000 1.377 56 G CA -0.370 44.730 45.100 -0.000 0.000 1.176 56 G HN 0.065 8.355 8.290 -0.000 0.000 0.601 57 E N 0.000 120.200 120.200 -0.000 0.000 2.725 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 57 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 57 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 57 E HN 0.000 8.296 8.360 -0.000 0.064 0.440