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 1leg_1_P DATA FIRST_RESID 1 DATA SEQUENCE EQYKFYSV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.044 0.000 1.382 1 E CA 0.000 56.418 56.400 0.029 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 Q N 1.133 120.968 119.800 0.059 0.000 2.317 2 Q HA 0.241 4.581 4.340 -0.000 0.000 0.229 2 Q C -1.418 174.628 176.000 0.076 0.000 0.984 2 Q CA -0.191 55.669 55.803 0.097 0.000 0.911 2 Q CB 0.583 29.398 28.738 0.129 0.000 1.217 2 Q HN 0.510 nan 8.270 nan 0.000 0.501 3 Y N 1.241 121.458 120.300 -0.137 0.000 2.307 3 Y HA 0.309 4.859 4.550 -0.000 0.000 0.324 3 Y C -0.633 175.022 175.900 -0.409 0.000 1.238 3 Y CA -0.363 57.516 58.100 -0.369 0.000 1.280 3 Y CB 0.936 38.998 38.460 -0.663 0.000 1.248 3 Y HN 0.550 nan 8.280 nan 0.000 0.508 4 K N 6.025 125.839 120.400 -0.978 0.000 2.273 4 K HA 0.211 4.530 4.320 -0.000 0.000 0.287 4 K C -1.402 174.547 176.600 -1.086 0.000 1.089 4 K CA -0.106 55.754 56.287 -0.712 0.000 0.909 4 K CB 0.162 32.384 32.500 -0.464 0.000 1.123 4 K HN 0.404 nan 8.250 nan 0.000 0.473 5 F N 2.407 122.140 119.950 -0.361 0.000 2.399 5 F HA 0.171 4.698 4.527 0.000 0.000 0.342 5 F C 0.817 176.638 175.800 0.036 0.000 1.106 5 F CA -0.190 57.693 58.000 -0.195 0.000 1.196 5 F CB 0.326 39.336 39.000 0.016 0.000 1.163 5 F HN 0.436 nan 8.300 nan 0.000 0.547 6 Y N 0.196 120.564 120.300 0.114 0.000 3.252 6 Y HA 0.533 5.083 4.550 -0.000 0.000 0.369 6 Y C 0.521 176.480 175.900 0.099 0.000 1.223 6 Y CA -1.338 56.801 58.100 0.065 0.000 1.036 6 Y CB -0.365 38.105 38.460 0.017 0.000 1.152 6 Y HN 0.445 nan 8.280 nan 0.000 0.885 7 S N -0.165 115.696 115.700 0.267 0.000 2.627 7 S HA 0.669 5.139 4.470 -0.000 0.000 0.283 7 S C -0.705 173.974 174.600 0.132 0.000 1.127 7 S CA -0.547 57.751 58.200 0.164 0.000 0.863 7 S CB 1.308 64.567 63.200 0.099 0.000 1.121 7 S HN 0.579 nan 8.310 nan 0.000 0.479 8 V N 0.000 119.972 119.914 0.097 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.345 62.300 0.075 0.000 1.235 8 V CB 0.000 31.858 31.823 0.059 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556