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 1tvb_1_F DATA FIRST_RESID 1 DATA SEQUENCE ITDQVPFSV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N -0.664 113.892 114.554 0.004 0.000 2.813 2 T HA 0.246 4.596 4.350 -0.000 0.000 0.297 2 T C -0.023 174.682 174.700 0.008 0.000 1.036 2 T CA -0.195 61.908 62.100 0.006 0.000 1.044 2 T CB 1.117 69.987 68.868 0.004 0.000 0.993 2 T HN 0.705 nan 8.240 nan 0.000 0.535 3 D N 0.225 120.633 120.400 0.012 0.000 2.371 3 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 3 D C 0.564 176.870 176.300 0.009 0.000 1.218 3 D CA -0.267 53.743 54.000 0.017 0.000 0.945 3 D CB 0.564 41.381 40.800 0.029 0.000 1.137 3 D HN 0.435 nan 8.370 nan 0.000 0.464 4 Q N -0.202 119.603 119.800 0.009 0.000 2.526 4 Q HA 0.126 4.466 4.340 -0.000 0.000 0.207 4 Q C -0.273 175.711 176.000 -0.027 0.000 1.078 4 Q CA -0.483 55.312 55.803 -0.012 0.000 1.041 4 Q CB 0.351 29.080 28.738 -0.016 0.000 1.228 4 Q HN 0.354 nan 8.270 nan 0.000 0.603 5 V N 3.555 123.431 119.914 -0.063 0.000 2.625 5 V HA -0.011 4.109 4.120 -0.000 0.000 0.305 5 V C -1.819 174.206 176.094 -0.115 0.000 1.055 5 V CA -0.835 61.411 62.300 -0.089 0.000 1.209 5 V CB 0.122 31.872 31.823 -0.121 0.000 0.877 5 V HN 0.618 nan 8.190 nan 0.000 0.489 6 P HA 0.227 nan 4.420 nan 0.000 0.274 6 P C -0.734 176.552 177.300 -0.023 0.000 1.231 6 P CA -0.191 62.925 63.100 0.026 0.000 0.790 6 P CB 0.412 32.141 31.700 0.049 0.000 0.951 7 F N 0.254 120.204 119.950 -0.000 0.000 2.429 7 F HA 0.100 4.627 4.527 -0.000 0.000 0.348 7 F C 1.463 177.263 175.800 -0.000 0.000 1.109 7 F CA 0.321 58.321 58.000 -0.000 0.000 1.232 7 F CB 0.542 39.542 39.000 -0.000 0.000 1.157 7 F HN 0.191 nan 8.300 nan 0.000 0.564 8 S N 2.109 117.903 115.700 0.157 0.000 2.572 8 S HA 0.285 4.755 4.470 -0.000 0.000 0.279 8 S C 0.112 174.771 174.600 0.098 0.000 1.341 8 S CA -1.043 57.213 58.200 0.093 0.000 1.043 8 S CB 0.887 64.123 63.200 0.060 0.000 0.887 8 S HN 0.513 nan 8.310 nan 0.000 0.516 9 V N 0.000 119.951 119.914 0.062 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.327 62.300 0.046 0.000 1.235 9 V CB 0.000 31.841 31.823 0.031 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556