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 3dm1_1_H DATA FIRST_RESID 159 DATA SEQUENCE KVHRAR 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 159 K HA 0.000 nan 4.320 nan 0.000 0.191 159 K C 0.000 176.504 176.600 -0.160 0.000 0.988 159 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 159 K CB 0.000 32.366 32.500 -0.223 0.000 1.064 160 V N 6.208 126.025 119.914 -0.162 0.000 2.372 160 V HA 0.281 4.401 4.120 -0.000 0.000 0.261 160 V C 0.094 176.080 176.094 -0.179 0.000 1.055 160 V CA -0.436 61.805 62.300 -0.099 0.000 0.930 160 V CB 0.221 32.011 31.823 -0.055 0.000 1.031 160 V HN 0.661 nan 8.190 nan 0.000 0.479 161 H N 5.441 124.511 119.070 -0.000 0.000 2.610 161 H HA 0.487 5.043 4.556 -0.000 0.000 0.336 161 H C 0.134 175.462 175.328 -0.000 0.000 1.087 161 H CA -0.036 56.012 56.048 -0.000 0.000 1.405 161 H CB 1.209 30.971 29.762 -0.000 0.000 1.460 161 H HN 0.519 nan 8.280 nan 0.000 0.538 162 R N 0.810 121.374 120.500 0.107 0.000 2.854 162 R HA 0.741 5.081 4.340 -0.000 0.000 0.271 162 R C -1.062 175.275 176.300 0.062 0.000 0.996 162 R CA -0.823 55.314 56.100 0.061 0.000 0.961 162 R CB 2.202 32.519 30.300 0.028 0.000 1.182 162 R HN 0.714 nan 8.270 nan 0.000 0.479 163 A N 1.387 124.231 122.820 0.040 0.000 2.594 163 A HA 0.505 4.824 4.320 -0.000 0.000 0.295 163 A C -1.184 176.412 177.584 0.019 0.000 1.071 163 A CA -0.785 51.270 52.037 0.029 0.000 0.685 163 A CB 1.609 20.624 19.000 0.025 0.000 1.285 163 A HN 0.768 nan 8.150 nan 0.000 0.405 164 R N 0.000 120.509 120.500 0.015 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 164 R CA 0.000 56.106 56.100 0.011 0.000 0.921 164 R CB 0.000 30.305 30.300 0.009 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535