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 2f74_1_F DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.619 176.600 0.032 0.000 0.988 1 K CA 0.000 56.304 56.287 0.028 0.000 0.838 1 K CB 0.000 32.520 32.500 0.034 0.000 1.064 2 A N 1.804 124.646 122.820 0.037 0.000 2.286 2 A HA 0.538 4.858 4.320 -0.000 0.000 0.286 2 A C -0.225 177.392 177.584 0.054 0.000 1.097 2 A CA -0.484 51.576 52.037 0.039 0.000 0.821 2 A CB 1.168 20.189 19.000 0.035 0.000 1.076 2 A HN 0.410 nan 8.150 nan 0.000 0.490 3 V N 1.312 121.250 119.914 0.039 0.000 2.881 3 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 3 V C -0.740 175.382 176.094 0.046 0.000 1.070 3 V CA -0.121 62.191 62.300 0.019 0.000 1.074 3 V CB 0.981 32.812 31.823 0.012 0.000 1.012 3 V HN 0.983 nan 8.190 nan 0.000 0.482 4 Y N 3.929 124.164 120.300 -0.108 0.000 2.376 4 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 4 Y C -0.192 175.450 175.900 -0.430 0.000 0.965 4 Y CA -1.391 56.571 58.100 -0.230 0.000 1.078 4 Y CB 0.407 38.722 38.460 -0.241 0.000 1.193 4 Y HN 0.726 nan 8.280 nan 0.000 0.452 5 N N 3.110 121.728 118.700 -0.137 0.000 2.467 5 N HA 0.298 5.038 4.740 -0.000 0.000 0.262 5 N C -0.704 174.600 175.510 -0.343 0.000 1.234 5 N CA -0.353 52.597 53.050 -0.168 0.000 0.952 5 N CB 0.815 39.298 38.487 -0.006 0.000 1.158 5 N HN 0.562 nan 8.380 nan 0.000 0.463 6 F N 0.461 120.436 119.950 0.043 0.000 2.646 6 F HA 0.464 4.991 4.527 0.000 0.000 0.162 6 F C 1.050 176.877 175.800 0.044 0.000 1.332 6 F CA -0.683 57.347 58.000 0.050 0.000 1.050 6 F CB -0.728 38.271 39.000 -0.002 0.000 1.822 6 F HN 0.335 nan 8.300 nan 0.000 0.490 7 A N 0.580 123.550 122.820 0.251 0.000 2.520 7 A HA 0.401 4.721 4.320 -0.000 0.000 0.235 7 A C 0.308 177.949 177.584 0.095 0.000 1.065 7 A CA 0.173 52.291 52.037 0.134 0.000 0.764 7 A CB -0.669 18.391 19.000 0.099 0.000 1.002 7 A HN 0.576 nan 8.150 nan 0.000 0.502 8 T N 0.763 115.356 114.554 0.065 0.000 2.770 8 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 8 T C 0.633 175.357 174.700 0.039 0.000 0.981 8 T CA -0.559 61.568 62.100 0.046 0.000 0.955 8 T CB 0.272 69.160 68.868 0.033 0.000 1.060 8 T HN 0.547 nan 8.240 nan 0.000 0.531 9 M N 0.000 119.618 119.600 0.030 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.315 55.300 0.025 0.000 0.988 9 M CB 0.000 32.612 32.600 0.021 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411