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 1dva_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ALcDDPRVDR WYcQFVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 L N 0.835 122.104 121.223 0.077 0.000 2.109 2 L HA -0.110 4.230 4.340 0.000 0.000 0.207 2 L C 2.767 179.686 176.870 0.082 0.000 1.086 2 L CA 2.011 56.887 54.840 0.059 0.000 0.760 2 L CB -0.689 41.403 42.059 0.055 0.000 0.910 2 L HN 0.992 nan 8.230 nan 0.000 0.437 3 c N 1.041 119.719 118.600 0.130 0.000 2.403 3 c HA -0.229 4.341 4.570 0.000 0.000 0.277 3 c C 2.339 176.473 174.090 0.073 0.000 1.248 3 c CA 1.252 57.654 56.329 0.123 0.000 1.762 3 c CB -0.778 41.803 42.510 0.117 0.000 2.014 3 c HN 0.523 nan 8.230 nan 0.000 0.486 4 D N 0.356 120.789 120.400 0.055 0.000 2.228 4 D HA -0.071 4.570 4.640 0.000 0.000 0.203 4 D C 0.738 177.055 176.300 0.030 0.000 0.988 4 D CA 1.244 55.266 54.000 0.037 0.000 0.864 4 D CB -0.537 40.280 40.800 0.029 0.000 0.928 4 D HN 0.629 nan 8.370 nan 0.000 0.469 5 D N -0.433 119.984 120.400 0.028 0.000 2.295 5 D HA 0.056 4.696 4.640 0.000 0.000 0.248 5 D C -1.722 174.591 176.300 0.022 0.000 1.154 5 D CA -2.014 51.996 54.000 0.017 0.000 0.857 5 D CB 1.797 42.598 40.800 0.002 0.000 1.117 5 D HN -0.104 nan 8.370 nan 0.000 0.468 6 P HA -0.117 nan 4.420 nan 0.000 0.219 6 P C 0.871 178.183 177.300 0.020 0.000 1.146 6 P CA 0.834 63.947 63.100 0.022 0.000 0.808 6 P CB 0.021 31.731 31.700 0.016 0.000 0.779 7 R N -0.419 120.087 120.500 0.009 0.000 2.547 7 R HA 0.174 4.514 4.340 0.000 0.000 0.258 7 R C -0.662 175.639 176.300 0.001 0.000 1.115 7 R CA 0.119 56.222 56.100 0.005 0.000 1.152 7 R CB -0.608 29.689 30.300 -0.004 0.000 1.221 7 R HN 0.016 nan 8.270 nan 0.000 0.539 8 V N 1.181 121.105 119.914 0.016 0.000 2.667 8 V HA 0.098 4.218 4.120 0.000 0.000 0.308 8 V C -0.107 176.042 176.094 0.092 0.000 1.048 8 V CA -1.079 61.232 62.300 0.018 0.000 0.928 8 V CB 1.896 33.718 31.823 -0.000 0.000 1.004 8 V HN 0.188 nan 8.190 nan 0.000 0.444 9 D N 2.837 123.315 120.400 0.131 0.000 2.533 9 D HA -0.030 4.610 4.640 0.000 0.000 0.236 9 D C 1.202 177.706 176.300 0.340 0.000 1.137 9 D CA 0.192 54.334 54.000 0.237 0.000 0.867 9 D CB 0.766 41.768 40.800 0.337 0.000 1.170 9 D HN 0.364 nan 8.370 nan 0.000 0.474 10 R N 3.296 123.952 120.500 0.260 0.000 2.316 10 R HA -0.117 4.223 4.340 0.000 0.000 0.202 10 R C 1.591 178.073 176.300 0.304 0.000 1.029 10 R CA 0.123 56.365 56.100 0.236 0.000 1.018 10 R CB -0.525 29.861 30.300 0.144 0.000 0.888 10 R HN 0.669 nan 8.270 nan 0.000 0.471 11 W N 0.301 121.692 121.300 0.151 0.000 2.465 11 W HA -0.147 4.514 4.660 0.000 0.000 0.268 11 W C 0.636 177.212 176.519 0.095 0.000 1.242 11 W CA 0.759 58.146 57.345 0.070 0.000 1.248 11 W CB -0.108 29.393 29.460 0.069 0.000 1.118 11 W HN -0.005 nan 8.180 nan 0.000 0.587 12 Y N -0.571 120.010 120.300 0.469 0.000 2.553 12 Y HA -0.016 4.534 4.550 0.000 0.000 0.303 12 Y C 2.107 178.162 175.900 0.259 0.000 1.194 12 Y CA 0.562 58.922 58.100 0.433 0.000 1.305 12 Y CB -0.590 38.081 38.460 0.351 0.000 1.045 12 Y HN -0.035 nan 8.280 nan 0.000 0.514 13 c N -0.708 117.978 118.600 0.144 0.000 2.590 13 c HA -0.078 4.492 4.570 0.000 0.000 0.272 13 c C 2.642 176.639 174.090 -0.156 0.000 1.338 13 c CA 0.539 56.889 56.329 0.036 0.000 1.746 13 c CB -0.816 41.715 42.510 0.035 0.000 2.020 13 c HN 0.626 nan 8.230 nan 0.000 0.531 14 Q N 0.476 119.995 119.800 -0.468 0.000 2.364 14 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 14 Q C 0.700 176.287 176.000 -0.689 0.000 0.977 14 Q CA 1.781 57.171 55.803 -0.688 0.000 0.885 14 Q CB -0.385 27.715 28.738 -1.064 0.000 0.941 14 Q HN 0.657 nan 8.270 nan 0.000 0.464 15 F N 0.007 119.822 119.950 -0.225 0.000 2.639 15 F HA 0.227 4.755 4.527 0.000 0.000 0.300 15 F C 1.056 176.803 175.800 -0.089 0.000 1.109 15 F CA -0.577 57.319 58.000 -0.173 0.000 1.335 15 F CB 0.340 39.215 39.000 -0.209 0.000 1.014 15 F HN -0.104 nan 8.300 nan 0.000 0.537 16 V N -1.782 118.166 119.914 0.057 0.000 3.064 16 V HA 0.076 4.196 4.120 0.000 0.000 0.215 16 V C 1.167 177.269 176.094 0.014 0.000 1.167 16 V CA -0.155 62.175 62.300 0.051 0.000 1.286 16 V CB -0.454 31.398 31.823 0.048 0.000 1.103 16 V HN 0.081 nan 8.190 nan 0.000 0.510 17 E N 0.000 120.197 120.200 -0.005 0.000 0.000 17 E HA 0.000 4.350 4.350 0.000 0.000 0.000 17 E CA 0.000 56.392 56.400 -0.013 0.000 0.000 17 E CB 0.000 29.692 29.700 -0.014 0.000 0.000 17 E HN 0.000 nan 8.360 nan 0.000 0.000