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 3mv8_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 0.000 175.333 175.328 0.008 0.000 0.993 1 H CA 0.000 56.051 56.048 0.006 0.000 1.023 1 H CB 0.000 29.764 29.762 0.004 0.000 1.292 2 P HA 0.259 nan 4.420 nan 0.000 0.275 2 P C -0.736 176.684 177.300 0.199 0.000 1.266 2 P CA -0.740 62.419 63.100 0.100 0.000 0.793 2 P CB 1.044 32.748 31.700 0.008 0.000 1.074 3 V N -0.322 119.661 119.914 0.116 0.000 2.567 3 V HA 0.562 4.681 4.120 -0.001 0.000 0.289 3 V C 0.486 176.616 176.094 0.059 0.000 1.049 3 V CA -0.186 62.170 62.300 0.093 0.000 0.969 3 V CB 1.112 32.984 31.823 0.081 0.000 0.995 3 V HN 0.898 nan 8.190 nan 0.000 0.471 4 G N 4.576 113.391 108.800 0.025 0.000 2.372 4 G HA2 0.430 4.390 3.960 -0.001 0.000 0.283 4 G HA3 0.430 4.390 3.960 -0.001 0.000 0.283 4 G C -0.467 174.346 174.900 -0.144 0.000 1.177 4 G CA -0.434 44.642 45.100 -0.039 0.000 0.842 4 G HN 0.803 nan 8.290 nan 0.000 0.503 5 E N 1.007 121.081 120.200 -0.210 0.000 2.200 5 E HA 0.439 4.788 4.350 -0.001 0.000 0.283 5 E C 0.591 176.723 176.600 -0.779 0.000 1.015 5 E CA -0.430 55.651 56.400 -0.531 0.000 0.819 5 E CB 1.671 31.265 29.700 -0.177 0.000 1.081 5 E HN 0.569 nan 8.360 nan 0.000 0.397 6 A N 3.569 125.502 122.820 -1.479 0.000 2.251 6 A HA 0.099 4.418 4.320 -0.001 0.000 0.278 6 A C 0.104 177.430 177.584 -0.431 0.000 1.206 6 A CA -0.498 51.082 52.037 -0.762 0.000 0.822 6 A CB 0.249 18.960 19.000 -0.482 0.000 1.187 6 A HN 0.563 nan 8.150 nan 0.000 0.504 7 D N -1.621 118.719 120.400 -0.100 0.000 2.400 7 D HA 0.278 4.918 4.640 -0.001 0.000 0.238 7 D C -0.262 176.210 176.300 0.286 0.000 1.157 7 D CA 1.101 55.081 54.000 -0.033 0.000 0.889 7 D CB -0.189 40.548 40.800 -0.105 0.000 1.199 7 D HN 0.454 nan 8.370 nan 0.000 0.436 8 Y N -1.305 119.096 120.300 0.167 0.000 4.177 8 Y HA -0.248 4.301 4.550 -0.001 0.000 0.227 8 Y C 0.935 176.996 175.900 0.269 0.000 1.154 8 Y CA -0.069 58.139 58.100 0.180 0.000 1.887 8 Y CB -2.352 36.184 38.460 0.128 0.000 1.594 8 Y HN 0.310 nan 8.280 nan 0.000 0.668 9 F N 0.393 120.393 119.950 0.084 0.000 2.732 9 F HA 0.185 4.711 4.527 -0.001 0.000 0.303 9 F C 1.240 177.043 175.800 0.005 0.000 1.110 9 F CA -0.640 57.377 58.000 0.028 0.000 1.355 9 F CB -0.056 38.952 39.000 0.013 0.000 1.081 9 F HN 0.026 nan 8.300 nan 0.000 0.565 10 E N -0.591 119.723 120.200 0.191 0.000 2.418 10 E HA 0.009 4.358 4.350 -0.001 0.000 0.261 10 E C -0.340 176.331 176.600 0.119 0.000 1.070 10 E CA 0.261 56.769 56.400 0.180 0.000 0.931 10 E CB 0.265 30.058 29.700 0.155 0.000 0.954 10 E HN 0.101 nan 8.360 nan 0.000 0.439 11 Y N 0.000 120.325 120.300 0.041 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 0.020 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