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 3fon_1_E DATA FIRST_RESID 1 DATA SEQUENCE VNDIFEAI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.066 176.094 -0.047 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 N N 1.584 120.249 118.700 -0.058 0.000 2.495 2 N HA 0.668 5.409 4.740 0.000 0.000 0.280 2 N C -0.866 174.553 175.510 -0.152 0.000 1.168 2 N CA 0.077 53.062 53.050 -0.109 0.000 0.978 2 N CB 1.822 40.257 38.487 -0.087 0.000 1.191 2 N HN 1.063 nan 8.380 nan 0.000 0.497 3 D N -0.548 119.694 120.400 -0.263 0.000 2.687 3 D HA 0.372 5.012 4.640 0.000 0.000 0.264 3 D C -0.556 175.525 176.300 -0.365 0.000 1.091 3 D CA -0.588 53.266 54.000 -0.244 0.000 1.123 3 D CB 1.015 41.692 40.800 -0.204 0.000 1.407 3 D HN 0.471 nan 8.370 nan 0.000 0.591 4 I N -1.093 119.330 120.570 -0.245 0.000 2.779 4 I HA 0.381 4.551 4.170 0.000 0.000 0.285 4 I C -0.653 175.287 176.117 -0.295 0.000 1.134 4 I CA 0.034 61.214 61.300 -0.200 0.000 1.398 4 I CB 0.170 38.128 38.000 -0.070 0.000 1.404 4 I HN 0.088 nan 8.210 nan 0.000 0.587 5 F N 2.857 122.807 119.950 -0.000 0.000 2.427 5 F HA 0.412 4.939 4.527 -0.000 0.000 0.346 5 F C 0.687 176.487 175.800 -0.000 0.000 1.120 5 F CA -0.592 57.408 58.000 -0.000 0.000 1.033 5 F CB 1.074 40.074 39.000 -0.000 0.000 1.126 5 F HN 0.542 nan 8.300 nan 0.000 0.462 6 E N 2.258 122.574 120.200 0.195 0.000 2.415 6 E HA 0.239 4.589 4.350 0.000 0.000 0.263 6 E C -0.084 176.574 176.600 0.096 0.000 0.995 6 E CA -0.438 56.027 56.400 0.110 0.000 0.915 6 E CB 0.971 30.716 29.700 0.075 0.000 0.951 6 E HN 0.691 nan 8.360 nan 0.000 0.449 7 A N 4.244 127.103 122.820 0.065 0.000 2.531 7 A HA 0.111 4.431 4.320 0.000 0.000 0.236 7 A C 0.593 178.193 177.584 0.027 0.000 1.062 7 A CA -0.056 52.006 52.037 0.041 0.000 0.760 7 A CB -0.157 18.862 19.000 0.031 0.000 0.995 7 A HN 0.658 nan 8.150 nan 0.000 0.501 8 I N 0.000 120.578 120.570 0.013 0.000 2.984 8 I HA 0.000 4.170 4.170 0.000 0.000 0.288 8 I CA 0.000 61.303 61.300 0.005 0.000 1.566 8 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494