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 1mvu_1_P DATA FIRST_RESID 1 DATA SEQUENCE VVQEALDKAR EGR 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 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 V N 2.091 122.005 119.914 -0.000 0.000 2.282 2 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 2 V C 2.378 178.472 176.094 -0.000 0.000 1.057 2 V CA 2.866 65.166 62.300 -0.000 0.000 1.032 2 V CB -0.397 31.426 31.823 -0.000 0.000 0.645 2 V HN 1.061 9.251 8.190 -0.000 0.000 0.447 3 Q N 0.225 120.025 119.800 -0.000 0.000 2.135 3 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 3 Q C 2.049 178.049 176.000 -0.000 0.000 0.981 3 Q CA 2.145 57.948 55.803 -0.000 0.000 0.856 3 Q CB -0.375 28.363 28.738 -0.000 0.000 0.902 3 Q HN 0.674 8.944 8.270 -0.000 0.000 0.425 4 E N -0.650 119.550 120.200 -0.000 0.000 2.106 4 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 4 E C 1.643 178.243 176.600 -0.000 0.000 0.984 4 E CA 1.313 57.713 56.400 -0.000 0.000 0.806 4 E CB -0.458 29.242 29.700 -0.000 0.000 0.750 4 E HN 0.414 8.774 8.360 -0.000 0.000 0.458 5 A N 0.305 123.125 122.820 -0.000 0.000 1.930 5 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 5 A C 2.229 179.814 177.584 -0.000 0.000 1.175 5 A CA 1.260 53.297 52.037 -0.000 0.000 0.627 5 A CB -0.612 18.388 19.000 -0.000 0.000 0.815 5 A HN 0.323 8.473 8.150 -0.000 0.000 0.443 6 L N -0.554 120.669 121.223 -0.000 0.000 2.056 6 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 6 L C 2.075 178.945 176.870 -0.000 0.000 1.078 6 L CA 1.351 56.191 54.840 -0.000 0.000 0.749 6 L CB -0.778 41.281 42.059 -0.000 0.000 0.901 6 L HN 0.281 8.511 8.230 -0.000 0.000 0.433 7 D N 0.545 120.945 120.400 -0.000 0.000 2.097 7 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 7 D C 2.196 178.496 176.300 -0.000 0.000 0.989 7 D CA 1.230 55.230 54.000 -0.000 0.000 0.827 7 D CB -0.093 40.707 40.800 -0.000 0.000 0.966 7 D HN 0.257 8.627 8.370 -0.000 0.000 0.456 8 K N 0.744 121.144 120.400 -0.000 0.000 2.057 8 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 8 K C 2.183 178.783 176.600 -0.000 0.000 1.049 8 K CA 1.121 57.408 56.287 -0.000 0.000 0.931 8 K CB -0.128 32.371 32.500 -0.000 0.000 0.714 8 K HN 0.028 8.278 8.250 -0.000 0.000 0.440 9 A N 1.838 124.658 122.820 -0.000 0.000 1.865 9 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 9 A C 2.052 179.636 177.584 -0.000 0.000 1.191 9 A CA 1.554 53.591 52.037 -0.000 0.000 0.623 9 A CB -0.469 18.531 19.000 -0.000 0.000 0.826 9 A HN 0.241 8.391 8.150 -0.000 0.000 0.444 10 R N -0.383 120.117 120.500 -0.000 0.000 2.235 10 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 10 R C 1.310 177.610 176.300 -0.000 0.000 1.059 10 R CA 1.185 57.285 56.100 -0.000 0.000 0.997 10 R CB -0.104 30.196 30.300 -0.000 0.000 0.884 10 R HN 0.671 8.941 8.270 -0.000 0.000 0.462 11 E N -0.571 119.629 120.200 -0.000 0.000 2.479 11 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 11 E C 0.705 177.305 176.600 -0.000 0.000 1.049 11 E CA 0.289 56.689 56.400 -0.000 0.000 0.870 11 E CB 0.780 30.480 29.700 -0.000 0.000 0.944 11 E HN 0.434 8.794 8.360 -0.000 0.000 0.492 12 G N 2.211 111.011 108.800 -0.000 0.000 2.143 12 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 12 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 12 G C 0.233 175.133 174.900 -0.000 0.000 0.991 12 G CA 0.383 45.483 45.100 -0.000 0.000 0.689 12 G HN 0.150 8.440 8.290 -0.000 0.000 0.522 13 R N 0.000 120.500 120.500 -0.000 0.000 0.000 13 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 13 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 13 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 13 R HN 0.000 8.270 8.270 -0.000 0.000 0.000