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 2uuj_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.136 109.945 108.800 0.015 0.000 2.168 2 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.263 2 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.263 2 G C -0.349 174.565 174.900 0.023 0.000 0.977 2 G CA 0.685 45.794 45.100 0.015 0.000 0.659 2 G HN 1.398 nan 8.290 nan 0.000 0.533 3 L N 0.952 122.193 121.223 0.029 0.000 2.295 3 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 3 L C 0.762 177.666 176.870 0.056 0.000 1.018 3 L CA -0.913 53.951 54.840 0.040 0.000 0.841 3 L CB 1.248 43.325 42.059 0.031 0.000 1.218 3 L HN 0.079 nan 8.230 nan 0.000 0.424 4 R N 3.664 124.219 120.500 0.091 0.000 2.340 4 R HA 0.183 4.523 4.340 -0.000 0.000 0.300 4 R C -1.635 174.727 176.300 0.103 0.000 1.069 4 R CA -1.601 54.574 56.100 0.126 0.000 0.984 4 R CB 0.693 31.133 30.300 0.233 0.000 1.003 4 R HN 0.286 nan 8.270 nan 0.000 0.459 5 P HA -0.169 nan 4.420 nan 0.000 0.216 5 P C 0.624 177.898 177.300 -0.043 0.000 1.150 5 P CA 1.336 64.443 63.100 0.012 0.000 0.843 5 P CB 0.223 31.927 31.700 0.005 0.000 0.787 6 L N -4.096 117.077 121.223 -0.083 0.000 2.592 6 L HA 0.124 4.464 4.340 -0.000 0.000 0.227 6 L C 1.209 177.641 176.870 -0.730 0.000 1.127 6 L CA 0.402 55.020 54.840 -0.370 0.000 0.884 6 L CB -0.195 41.599 42.059 -0.441 0.000 1.065 6 L HN -0.030 nan 8.230 nan 0.000 0.457 7 F N -0.930 119.020 119.950 -0.000 0.000 1.996 7 F HA 0.120 4.647 4.527 -0.000 0.000 0.222 7 F C 2.094 177.894 175.800 -0.000 0.000 1.203 7 F CA -0.325 57.675 58.000 -0.000 0.000 1.296 7 F CB -0.132 38.868 39.000 -0.000 0.000 1.782 7 F HN -0.303 nan 8.300 nan 0.000 0.334 8 E N 1.081 121.402 120.200 0.203 0.000 2.118 8 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 8 E C 1.697 178.331 176.600 0.057 0.000 0.992 8 E CA 1.433 57.895 56.400 0.104 0.000 0.804 8 E CB -0.263 29.485 29.700 0.080 0.000 0.741 8 E HN 0.256 nan 8.360 nan 0.000 0.458 9 K N 0.161 120.587 120.400 0.043 0.000 2.211 9 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 9 K C 1.228 177.828 176.600 -0.000 0.000 1.050 9 K CA 0.968 57.264 56.287 0.016 0.000 0.945 9 K CB 0.075 32.580 32.500 0.007 0.000 0.732 9 K HN -0.011 nan 8.250 nan 0.000 0.451 10 K N -0.159 120.234 120.400 -0.013 0.000 2.373 10 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 10 K C 0.064 176.657 176.600 -0.011 0.000 1.025 10 K CA -0.035 56.235 56.287 -0.028 0.000 1.115 10 K CB 0.993 33.450 32.500 -0.072 0.000 0.858 10 K HN -0.125 nan 8.250 nan 0.000 0.525 11 S N 1.195 116.904 115.700 0.015 0.000 3.631 11 S HA -0.147 4.323 4.470 -0.000 0.000 0.366 11 S C -0.262 174.362 174.600 0.039 0.000 0.993 11 S CA 0.257 58.475 58.200 0.031 0.000 1.167 11 S CB -1.185 62.026 63.200 0.019 0.000 0.909 11 S HN 0.270 nan 8.310 nan 0.000 0.478 12 L N 1.214 122.472 121.223 0.059 0.000 2.334 12 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 12 L C 0.752 177.777 176.870 0.259 0.000 1.014 12 L CA -0.797 54.101 54.840 0.097 0.000 0.815 12 L CB 1.519 43.571 42.059 -0.013 0.000 1.268 12 L HN 0.327 nan 8.230 nan 0.000 0.428 13 E N 0.843 121.180 120.200 0.227 0.000 2.518 13 E HA 0.474 4.824 4.350 -0.000 0.000 0.248 13 E C -1.338 175.390 176.600 0.214 0.000 1.028 13 E CA -0.795 55.721 56.400 0.193 0.000 0.922 13 E CB 1.544 31.292 29.700 0.081 0.000 1.299 13 E HN 0.463 nan 8.360 nan 0.000 0.457 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683