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 3ols_1_D DATA FIRST_RESID 1 DATA SEQUENCE RHKILHRLLQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 175.890 176.300 -0.683 0.000 0.893 1 R CA 0.000 55.835 56.100 -0.441 0.000 0.921 1 R CB 0.000 29.980 30.300 -0.533 0.000 0.687 2 H N 0.721 119.640 119.070 -0.251 0.000 2.505 2 H HA 0.335 4.891 4.556 0.000 0.000 0.260 2 H C 1.201 176.351 175.328 -0.296 0.000 1.168 2 H CA 0.531 56.377 56.048 -0.338 0.000 0.945 2 H CB 1.271 30.683 29.762 -0.582 0.000 1.800 2 H HN 0.355 nan 8.280 nan 0.000 0.586 3 K N 1.292 121.622 120.400 -0.117 0.000 2.090 3 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 3 K C 1.615 178.221 176.600 0.010 0.000 1.055 3 K CA 2.408 58.676 56.287 -0.032 0.000 0.941 3 K CB -1.170 31.312 32.500 -0.031 0.000 0.722 3 K HN 0.517 nan 8.250 nan 0.000 0.458 4 I N -0.304 120.268 120.570 0.003 0.000 2.400 4 I HA -0.043 4.127 4.170 -0.000 0.000 0.248 4 I C 2.652 178.793 176.117 0.040 0.000 1.109 4 I CA 0.509 61.822 61.300 0.022 0.000 1.425 4 I CB -0.175 37.832 38.000 0.012 0.000 1.094 4 I HN 0.282 nan 8.210 nan 0.000 0.425 5 L N 1.060 122.305 121.223 0.036 0.000 1.956 5 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 5 L C 2.696 179.641 176.870 0.124 0.000 1.073 5 L CA 2.208 57.082 54.840 0.056 0.000 0.762 5 L CB -0.747 41.337 42.059 0.041 0.000 0.889 5 L HN 0.356 nan 8.230 nan 0.000 0.433 6 H N -1.213 117.893 119.070 0.060 0.000 2.394 6 H HA -0.271 4.285 4.556 -0.000 0.000 0.297 6 H C 2.429 177.772 175.328 0.025 0.000 1.113 6 H CA 1.517 57.588 56.048 0.038 0.000 1.277 6 H CB 0.044 29.840 29.762 0.056 0.000 1.370 6 H HN 0.315 nan 8.280 nan 0.000 0.506 7 R N 0.959 121.551 120.500 0.153 0.000 2.088 7 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 7 R C 2.308 178.646 176.300 0.062 0.000 1.136 7 R CA 1.474 57.625 56.100 0.085 0.000 0.926 7 R CB -0.290 30.045 30.300 0.058 0.000 0.837 7 R HN 0.230 nan 8.270 nan 0.000 0.429 8 L N 0.827 122.084 121.223 0.056 0.000 2.127 8 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 8 L C 2.421 179.312 176.870 0.036 0.000 1.089 8 L CA 0.964 55.828 54.840 0.039 0.000 0.757 8 L CB -0.373 41.705 42.059 0.033 0.000 0.899 8 L HN 0.309 nan 8.230 nan 0.000 0.434 9 L N -0.882 120.371 121.223 0.049 0.000 1.948 9 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 9 L C 1.527 178.407 176.870 0.016 0.000 1.074 9 L CA 1.083 55.942 54.840 0.032 0.000 0.753 9 L CB -0.429 41.655 42.059 0.042 0.000 0.888 9 L HN 0.312 nan 8.230 nan 0.000 0.432 10 Q N 0.000 119.809 119.800 0.015 0.000 2.315 10 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 10 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 10 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 10 Q HN 0.000 nan 8.270 nan 0.000 0.481