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 1c5x_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQKT 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 9 L HA 0.000 4.277 4.340 -0.105 0.000 0.249 9 L C 0.000 176.761 176.870 -0.181 0.000 1.165 9 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 9 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 10 K N 0.070 120.367 120.400 -0.173 0.000 2.395 10 K HA 0.296 4.415 4.320 -0.335 0.000 0.245 10 K C -1.562 174.913 176.600 -0.208 0.000 1.017 10 K CA -0.633 55.526 56.287 -0.214 0.000 0.852 10 K CB 2.110 34.569 32.500 -0.068 0.000 1.311 10 K HN -0.461 7.718 8.250 -0.118 0.000 0.452 11 F N 0.392 120.342 119.950 -0.000 0.000 2.456 11 F HA 0.050 4.577 4.527 -0.000 0.000 0.358 11 F C 0.238 176.038 175.800 -0.000 0.000 1.095 11 F CA 0.166 58.166 58.000 -0.000 0.000 1.216 11 F CB 0.708 39.708 39.000 -0.000 0.000 1.125 11 F HN -0.039 8.227 8.300 -0.057 0.000 0.549 12 Q N 3.634 123.550 119.800 0.194 0.000 2.464 12 Q HA 0.292 4.689 4.340 0.094 0.000 0.256 12 Q C -0.907 175.154 176.000 0.101 0.000 1.020 12 Q CA -1.446 54.420 55.803 0.105 0.000 0.716 12 Q CB 1.627 30.402 28.738 0.062 0.000 1.230 12 Q HN 0.238 8.640 8.270 0.220 0.000 0.494 13 C N 1.757 121.105 119.300 0.080 0.000 2.563 13 C HA -0.159 4.331 4.460 0.050 0.000 0.411 13 C C 1.507 176.518 174.990 0.036 0.000 1.386 13 C CA 1.454 60.499 59.018 0.045 0.000 1.703 13 C CB -0.992 26.757 27.740 0.015 0.000 2.596 13 C HN 0.804 9.080 8.230 0.076 0.000 0.605 14 G N 4.754 113.571 108.800 0.030 0.000 2.184 14 G HA2 -0.364 3.607 3.960 0.018 0.000 0.264 14 G HA3 -0.364 3.607 3.960 0.018 0.000 0.264 14 G C -0.912 174.005 174.900 0.027 0.000 0.975 14 G CA 0.189 45.302 45.100 0.023 0.000 0.642 14 G HN 0.413 8.720 8.290 0.028 0.000 0.536 15 Q N 1.029 120.852 119.800 0.039 0.000 2.256 15 Q HA 0.096 4.451 4.340 0.026 0.000 0.254 15 Q C -0.346 175.675 176.000 0.035 0.000 0.916 15 Q CA 0.003 55.827 55.803 0.034 0.000 0.932 15 Q CB 0.953 29.714 28.738 0.038 0.000 1.207 15 Q HN -0.489 7.742 8.270 0.051 0.070 0.426 16 K N 4.199 124.614 120.400 0.025 0.000 2.156 16 K HA 0.310 4.646 4.320 0.027 0.000 0.250 16 K C -0.018 176.592 176.600 0.017 0.000 0.955 16 K CA -0.417 55.883 56.287 0.022 0.000 0.855 16 K CB 0.943 33.453 32.500 0.017 0.000 1.101 16 K HN 0.320 8.582 8.250 0.020 0.000 0.434 17 T N 0.000 114.563 114.554 0.015 0.000 3.816 17 T HA 0.000 4.355 4.350 0.008 0.000 0.228 17 T CA 0.000 62.105 62.100 0.009 0.000 1.349 17 T CB 0.000 68.872 68.868 0.007 0.000 0.612 17 T HN 0.000 8.250 8.240 0.016 0.000 0.658