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 2uz6_1_S DATA FIRST_RESID 1 DATA SEQUENCE GccSRPPcIL NNPDLc 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 c N -0.330 118.270 118.600 -0.000 0.000 2.385 2 c HA -0.163 4.407 4.570 -0.000 0.000 0.275 2 c C 2.819 176.909 174.090 -0.000 0.000 1.207 2 c CA 2.079 58.408 56.329 -0.000 0.000 1.760 2 c CB -1.325 41.185 42.510 -0.000 0.000 2.051 2 c HN 0.704 8.934 8.230 -0.000 0.000 0.467 3 c N 1.642 120.242 118.600 -0.000 0.000 2.539 3 c HA 0.090 4.660 4.570 -0.000 0.000 0.271 3 c C 2.632 176.722 174.090 -0.000 0.000 1.412 3 c CA 0.999 57.328 56.329 -0.000 0.000 1.729 3 c CB -2.075 40.435 42.510 -0.000 0.000 1.739 3 c HN 0.886 9.116 8.230 -0.000 0.000 0.570 4 S N 0.818 116.518 115.700 -0.000 0.000 2.517 4 S HA 0.053 4.523 4.470 -0.000 0.000 0.214 4 S C 0.551 175.151 174.600 -0.000 0.000 0.991 4 S CA -0.393 57.807 58.200 -0.000 0.000 0.906 4 S CB -0.065 63.135 63.200 -0.000 0.000 0.789 4 S HN 0.832 9.142 8.310 -0.000 0.000 0.513 5 R N 0.308 120.808 120.500 -0.000 0.000 2.480 5 R HA 0.556 4.896 4.340 -0.000 0.000 0.306 5 R C -2.887 173.413 176.300 -0.000 0.000 0.958 5 R CA -2.017 54.083 56.100 -0.000 0.000 0.861 5 R CB 0.872 31.172 30.300 -0.000 0.000 1.171 5 R HN -0.115 8.155 8.270 -0.000 0.000 0.445 6 P HA -0.145 4.275 4.420 -0.000 0.000 0.216 6 P C -1.404 175.896 177.300 -0.000 0.000 1.157 6 P CA 1.417 64.516 63.100 -0.000 0.000 0.880 6 P CB -0.645 31.055 31.700 -0.000 0.000 0.791 7 P HA -0.070 4.350 4.420 -0.000 0.000 0.221 7 P C 1.663 178.963 177.300 -0.000 0.000 1.150 7 P CA 0.920 64.020 63.100 -0.000 0.000 0.800 7 P CB -0.527 31.173 31.700 -0.000 0.000 0.787 8 c N -0.331 118.269 118.600 -0.000 0.000 2.476 8 c HA -0.018 4.552 4.570 -0.000 0.000 0.278 8 c C 2.766 176.856 174.090 -0.000 0.000 1.274 8 c CA 0.225 56.554 56.329 -0.000 0.000 1.713 8 c CB -1.617 40.893 42.510 -0.000 0.000 2.039 8 c HN 0.069 8.299 8.230 -0.000 0.000 0.484 9 I N 0.730 121.300 120.570 -0.000 0.000 2.264 9 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 9 I C 2.361 178.478 176.117 -0.000 0.000 1.111 9 I CA 1.300 62.599 61.300 -0.000 0.000 1.382 9 I CB -0.594 37.406 38.000 -0.000 0.000 1.060 9 I HN 0.333 8.543 8.210 -0.000 0.000 0.418 10 L N 0.833 122.056 121.223 -0.000 0.000 2.141 10 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 10 L C 1.963 178.833 176.870 -0.000 0.000 1.094 10 L CA 1.868 56.708 54.840 -0.000 0.000 0.763 10 L CB -0.623 41.436 42.059 -0.000 0.000 0.908 10 L HN 0.226 8.456 8.230 -0.000 0.000 0.437 11 N N -0.268 118.432 118.700 -0.000 0.000 2.405 11 N HA 0.037 4.777 4.740 -0.000 0.000 0.175 11 N C -0.139 175.371 175.510 -0.000 0.000 1.051 11 N CA 0.448 53.498 53.050 -0.000 0.000 0.899 11 N CB -0.007 38.480 38.487 -0.000 0.000 1.000 11 N HN 0.491 8.871 8.380 -0.000 0.000 0.451 12 N N 0.953 119.653 118.700 -0.000 0.000 2.813 12 N HA 0.183 4.923 4.740 -0.000 0.000 0.282 12 N C -2.074 173.436 175.510 -0.000 0.000 1.748 12 N CA -1.107 51.943 53.050 -0.000 0.000 0.860 12 N CB 1.763 40.250 38.487 -0.000 0.000 1.204 12 N HN 0.042 8.422 8.380 -0.000 0.000 0.490 13 P HA -0.214 4.206 4.420 -0.000 0.000 0.214 13 P C 0.501 177.801 177.300 -0.000 0.000 1.163 13 P CA 1.709 64.809 63.100 -0.000 0.000 0.883 13 P CB 0.237 31.937 31.700 -0.000 0.000 0.788 14 D N -0.210 120.190 120.400 -0.000 0.000 2.213 14 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 14 D C 1.760 178.060 176.300 -0.000 0.000 0.961 14 D CA 0.456 54.456 54.000 -0.000 0.000 0.853 14 D CB -1.417 39.383 40.800 -0.000 0.000 0.967 14 D HN 0.141 8.511 8.370 -0.000 0.000 0.496 15 L N -0.012 121.211 121.223 -0.000 0.000 2.762 15 L HA 0.158 4.498 4.340 -0.000 0.000 0.250 15 L C 0.091 176.961 176.870 -0.000 0.000 1.160 15 L CA -0.367 54.473 54.840 -0.000 0.000 0.951 15 L CB -0.494 41.566 42.059 -0.000 0.000 1.148 15 L HN 0.254 8.484 8.230 -0.000 0.000 0.424 16 c N 0.000 118.600 118.600 -0.000 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 8.230 8.230 -0.000 0.000 0.568