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 1e4x_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VVSHFND 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 0.000 176.090 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 V N 1.398 121.306 119.914 -0.009 0.000 3.155 2 V HA 0.811 4.931 4.120 0.000 0.000 0.313 2 V C 1.033 177.091 176.094 -0.059 0.000 1.162 2 V CA 0.167 62.457 62.300 -0.016 0.000 1.048 2 V CB 1.989 33.815 31.823 0.004 0.000 1.092 2 V HN 0.945 nan 8.190 nan 0.000 0.447 3 S N -0.697 114.935 115.700 -0.115 0.000 2.496 3 S HA 0.203 4.673 4.470 0.000 0.000 0.224 3 S C 0.335 174.556 174.600 -0.632 0.000 0.996 3 S CA 0.461 58.450 58.200 -0.353 0.000 0.927 3 S CB -0.642 62.279 63.200 -0.465 0.000 0.774 3 S HN 0.963 nan 8.310 nan 0.000 0.524 4 H N -0.286 118.801 119.070 0.030 0.000 2.806 4 H HA 0.429 4.985 4.556 0.000 0.000 0.367 4 H C 0.379 175.729 175.328 0.037 0.000 1.136 4 H CA -0.934 55.151 56.048 0.061 0.000 1.178 4 H CB 0.852 30.617 29.762 0.004 0.000 1.718 4 H HN 0.095 nan 8.280 nan 0.000 0.540 5 F N 1.100 121.106 119.950 0.095 0.000 2.236 5 F HA -0.184 4.343 4.527 0.000 0.000 0.302 5 F C 0.993 176.826 175.800 0.055 0.000 1.073 5 F CA 0.993 59.025 58.000 0.054 0.000 1.336 5 F CB -0.226 38.797 39.000 0.039 0.000 1.040 5 F HN 0.472 nan 8.300 nan 0.000 0.507 6 N N -0.337 117.729 118.700 -1.057 0.000 2.321 6 N HA 0.079 4.819 4.740 0.000 0.000 0.242 6 N C -0.761 174.551 175.510 -0.331 0.000 1.141 6 N CA -0.292 52.284 53.050 -0.790 0.000 0.864 6 N CB -0.607 37.242 38.487 -1.065 0.000 1.100 6 N HN 0.237 nan 8.380 nan 0.000 0.510 7 D N 0.000 120.300 120.400 -0.167 0.000 6.856 7 D HA 0.000 4.640 4.640 0.000 0.000 0.175 7 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 7 D CB 0.000 40.819 40.800 0.032 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683