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_P 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 1.787 120.453 118.700 -0.056 0.000 2.493 2 N HA 0.612 5.353 4.740 0.002 0.000 0.275 2 N C -0.803 174.618 175.510 -0.148 0.000 1.186 2 N CA 0.126 53.113 53.050 -0.105 0.000 0.978 2 N CB 1.701 40.140 38.487 -0.082 0.000 1.184 2 N HN 1.047 nan 8.380 nan 0.000 0.487 3 D N -0.447 119.800 120.400 -0.256 0.000 2.553 3 D HA 0.365 5.006 4.640 0.002 0.000 0.249 3 D C -0.452 175.632 176.300 -0.360 0.000 1.062 3 D CA -0.613 53.239 54.000 -0.246 0.000 1.085 3 D CB 1.015 41.689 40.800 -0.209 0.000 1.350 3 D HN 0.476 nan 8.370 nan 0.000 0.575 4 I N -1.073 119.356 120.570 -0.235 0.000 2.836 4 I HA 0.330 4.502 4.170 0.002 0.000 0.285 4 I C -0.627 175.327 176.117 -0.271 0.000 1.174 4 I CA 0.089 61.280 61.300 -0.182 0.000 1.405 4 I CB 0.097 38.060 38.000 -0.062 0.000 1.385 4 I HN 0.079 nan 8.210 nan 0.000 0.594 5 F N 3.063 123.013 119.950 -0.000 0.000 2.427 5 F HA 0.414 4.941 4.527 -0.000 0.000 0.346 5 F C 0.738 176.538 175.800 -0.000 0.000 1.120 5 F CA -0.553 57.447 58.000 -0.000 0.000 1.033 5 F CB 1.031 40.031 39.000 -0.000 0.000 1.126 5 F HN 0.547 nan 8.300 nan 0.000 0.462 6 E N 2.171 122.487 120.200 0.193 0.000 2.384 6 E HA 0.277 4.628 4.350 0.002 0.000 0.266 6 E C -0.129 176.528 176.600 0.095 0.000 1.012 6 E CA -0.477 55.988 56.400 0.108 0.000 0.901 6 E CB 1.031 30.775 29.700 0.074 0.000 0.967 6 E HN 0.691 nan 8.360 nan 0.000 0.435 7 A N 4.104 126.962 122.820 0.063 0.000 2.531 7 A HA 0.133 4.455 4.320 0.002 0.000 0.236 7 A C 0.569 178.169 177.584 0.028 0.000 1.062 7 A CA -0.094 51.968 52.037 0.041 0.000 0.760 7 A CB -0.141 18.877 19.000 0.030 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 4.171 4.170 0.002 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