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 3mv7_1_C DATA FIRST_RESID 1 DATA SEQUENCE HPVGEADYFE Y 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.334 175.328 0.009 0.000 0.993 1 H CA 0.000 56.052 56.048 0.007 0.000 1.023 1 H CB 0.000 29.765 29.762 0.005 0.000 1.292 2 P HA 0.249 nan 4.420 nan 0.000 0.274 2 P C -0.393 177.025 177.300 0.196 0.000 1.256 2 P CA -0.660 62.487 63.100 0.078 0.000 0.795 2 P CB 1.037 32.724 31.700 -0.021 0.000 1.038 3 V N -0.049 119.937 119.914 0.120 0.000 2.567 3 V HA 0.539 4.659 4.120 -0.001 0.000 0.289 3 V C 0.550 176.684 176.094 0.067 0.000 1.049 3 V CA -0.106 62.256 62.300 0.103 0.000 0.969 3 V CB 1.042 32.921 31.823 0.092 0.000 0.995 3 V HN 0.895 nan 8.190 nan 0.000 0.471 4 G N 4.552 113.373 108.800 0.035 0.000 2.372 4 G HA2 0.436 4.395 3.960 -0.001 0.000 0.283 4 G HA3 0.436 4.395 3.960 -0.001 0.000 0.283 4 G C -0.498 174.321 174.900 -0.134 0.000 1.177 4 G CA -0.450 44.631 45.100 -0.032 0.000 0.842 4 G HN 0.810 nan 8.290 nan 0.000 0.503 5 E N 0.818 120.893 120.200 -0.207 0.000 2.227 5 E HA 0.451 4.800 4.350 -0.001 0.000 0.282 5 E C 0.606 176.731 176.600 -0.791 0.000 1.015 5 E CA -0.468 55.601 56.400 -0.552 0.000 0.823 5 E CB 1.694 31.276 29.700 -0.197 0.000 1.081 5 E HN 0.579 nan 8.360 nan 0.000 0.396 6 A N 3.511 125.458 122.820 -1.456 0.000 2.262 6 A HA 0.088 4.407 4.320 -0.001 0.000 0.273 6 A C 0.121 177.411 177.584 -0.490 0.000 1.202 6 A CA -0.451 51.127 52.037 -0.764 0.000 0.811 6 A CB 0.230 18.949 19.000 -0.470 0.000 1.159 6 A HN 0.575 nan 8.150 nan 0.000 0.505 7 D N -1.698 118.616 120.400 -0.144 0.000 2.368 7 D HA 0.294 4.934 4.640 -0.001 0.000 0.240 7 D C -0.281 176.156 176.300 0.228 0.000 1.169 7 D CA 0.926 54.874 54.000 -0.086 0.000 0.906 7 D CB -0.165 40.533 40.800 -0.169 0.000 1.187 7 D HN 0.449 nan 8.370 nan 0.000 0.435 8 Y N -1.400 118.987 120.300 0.145 0.000 3.825 8 Y HA -0.246 4.303 4.550 -0.001 0.000 0.221 8 Y C 0.881 176.944 175.900 0.272 0.000 1.195 8 Y CA -0.108 58.093 58.100 0.168 0.000 1.699 8 Y CB -2.310 36.221 38.460 0.118 0.000 1.531 8 Y HN 0.287 nan 8.280 nan 0.000 0.640 9 F N 0.228 120.220 119.950 0.070 0.000 2.732 9 F HA 0.191 4.717 4.527 -0.001 0.000 0.303 9 F C 1.246 177.033 175.800 -0.023 0.000 1.110 9 F CA -0.715 57.292 58.000 0.012 0.000 1.355 9 F CB 0.043 39.042 39.000 -0.001 0.000 1.081 9 F HN 0.043 nan 8.300 nan 0.000 0.565 10 E N -0.616 119.689 120.200 0.175 0.000 2.422 10 E HA 0.021 4.371 4.350 -0.001 0.000 0.260 10 E C -0.383 176.272 176.600 0.091 0.000 1.108 10 E CA 0.238 56.736 56.400 0.163 0.000 0.943 10 E CB 0.302 30.095 29.700 0.154 0.000 0.961 10 E HN 0.100 nan 8.360 nan 0.000 0.443 11 Y N 0.000 120.325 120.300 0.042 0.000 0.000 11 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 11 Y CA 0.000 58.112 58.100 0.021 0.000 0.000 11 Y CB 0.000 38.470 38.460 0.017 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000