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 1x2r_1_B DATA FIRST_RESID 76 DATA SEQUENCE LDEETGEFL 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 76 L HA 0.000 nan 4.340 nan 0.000 0.249 76 L C 0.000 176.849 176.870 -0.035 0.000 1.165 76 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 76 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 77 D N 2.502 122.874 120.400 -0.047 0.000 2.346 77 D HA 0.038 4.678 4.640 -0.000 0.000 0.260 77 D C 0.836 177.106 176.300 -0.050 0.000 1.252 77 D CA 0.235 54.213 54.000 -0.037 0.000 0.895 77 D CB 1.439 42.220 40.800 -0.032 0.000 1.097 77 D HN 0.590 nan 8.370 nan 0.000 0.489 78 E N 2.830 123.008 120.200 -0.036 0.000 2.265 78 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 78 E C 1.256 177.835 176.600 -0.035 0.000 0.996 78 E CA 1.053 57.431 56.400 -0.037 0.000 0.832 78 E CB 0.236 29.922 29.700 -0.024 0.000 0.756 78 E HN 0.611 nan 8.360 nan 0.000 0.491 79 E N -1.436 118.746 120.200 -0.030 0.000 2.170 79 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 79 E C 1.531 178.112 176.600 -0.032 0.000 0.981 79 E CA 1.457 57.841 56.400 -0.026 0.000 0.830 79 E CB 0.268 29.956 29.700 -0.019 0.000 0.775 79 E HN 0.371 nan 8.360 nan 0.000 0.470 80 T N -4.565 109.964 114.554 -0.041 0.000 2.955 80 T HA 0.301 4.651 4.350 -0.000 0.000 0.251 80 T C 1.572 176.229 174.700 -0.072 0.000 1.002 80 T CA 0.505 62.578 62.100 -0.046 0.000 0.970 80 T CB 1.016 69.861 68.868 -0.038 0.000 1.091 80 T HN 0.216 nan 8.240 nan 0.000 0.495 81 G N 1.510 110.252 108.800 -0.096 0.000 2.199 81 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 81 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 81 G C -0.154 174.598 174.900 -0.246 0.000 0.982 81 G CA 0.166 45.174 45.100 -0.155 0.000 0.632 81 G HN 0.676 nan 8.290 nan 0.000 0.529 82 E N -0.217 119.880 120.200 -0.171 0.000 2.383 82 E HA 0.446 4.796 4.350 -0.000 0.000 0.264 82 E C 0.210 176.704 176.600 -0.176 0.000 1.050 82 E CA -0.602 55.697 56.400 -0.169 0.000 0.896 82 E CB 0.444 30.117 29.700 -0.044 0.000 0.982 82 E HN 0.280 nan 8.360 nan 0.000 0.424 83 F N 2.104 122.054 119.950 -0.000 0.000 2.545 83 F HA 0.155 4.682 4.527 -0.000 0.000 0.348 83 F C 0.917 176.717 175.800 -0.000 0.000 1.163 83 F CA 0.283 58.283 58.000 -0.000 0.000 1.331 83 F CB 0.233 39.233 39.000 -0.000 0.000 1.138 83 F HN 0.352 nan 8.300 nan 0.000 0.602 84 L N 0.000 121.349 121.223 0.210 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.907 54.840 0.112 0.000 0.813 84 L CB 0.000 42.111 42.059 0.087 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502