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 1zaf_1_D DATA FIRST_RESID 601 DATA SEQUENCE SGSHKLVQLL TTT 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 601 S HA 0.000 nan 4.470 nan 0.000 0.327 601 S C 0.000 174.610 174.600 0.017 0.000 1.055 601 S CA 0.000 58.229 58.200 0.048 0.000 1.107 601 S CB 0.000 63.223 63.200 0.039 0.000 0.593 602 G N 0.894 109.701 108.800 0.012 0.000 2.370 602 G HA2 0.009 3.969 3.960 0.000 0.000 0.174 602 G HA3 0.009 3.969 3.960 0.000 0.000 0.174 602 G C -0.020 174.859 174.900 -0.034 0.000 1.002 602 G CA 0.260 45.355 45.100 -0.008 0.000 0.730 602 G HN 1.706 nan 8.290 nan 0.000 0.497 603 S N -0.871 114.791 115.700 -0.062 0.000 2.745 603 S HA 0.473 4.943 4.470 0.000 0.000 0.232 603 S C -0.000 174.489 174.600 -0.184 0.000 0.804 603 S CA -0.013 58.101 58.200 -0.144 0.000 1.071 603 S CB 0.035 63.086 63.200 -0.249 0.000 1.480 603 S HN 0.299 nan 8.310 nan 0.000 0.467 604 H N 1.716 120.786 119.070 -0.000 0.000 2.534 604 H HA 0.453 5.009 4.556 -0.000 0.000 0.201 604 H C 1.648 176.976 175.328 -0.000 0.000 1.042 604 H CA 1.046 57.093 56.048 -0.000 0.000 1.315 604 H CB 0.101 29.863 29.762 -0.000 0.000 1.268 604 H HN 0.314 nan 8.280 nan 0.000 0.474 605 K N 1.081 121.579 120.400 0.164 0.000 2.098 605 K HA -0.017 4.303 4.320 0.000 0.000 0.203 605 K C 2.163 178.795 176.600 0.053 0.000 1.051 605 K CA 0.877 57.217 56.287 0.089 0.000 0.957 605 K CB -0.572 31.960 32.500 0.052 0.000 0.738 605 K HN 0.093 nan 8.250 nan 0.000 0.447 606 L N 0.419 121.667 121.223 0.042 0.000 2.013 606 L HA -0.141 4.199 4.340 0.000 0.000 0.212 606 L C 1.917 178.802 176.870 0.025 0.000 1.073 606 L CA 1.697 56.553 54.840 0.027 0.000 0.753 606 L CB -0.675 41.396 42.059 0.020 0.000 0.890 606 L HN 0.062 nan 8.230 nan 0.000 0.432 607 V N -0.479 119.450 119.914 0.025 0.000 2.407 607 V HA -0.316 3.804 4.120 0.000 0.000 0.248 607 V C 2.551 178.658 176.094 0.020 0.000 1.055 607 V CA 1.971 64.278 62.300 0.012 0.000 1.049 607 V CB -0.718 31.099 31.823 -0.010 0.000 0.662 607 V HN 0.571 nan 8.190 nan 0.000 0.455 608 Q N -0.285 119.543 119.800 0.047 0.000 2.050 608 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 608 Q C 2.313 178.333 176.000 0.034 0.000 0.980 608 Q CA 1.628 57.465 55.803 0.056 0.000 0.840 608 Q CB -0.290 28.507 28.738 0.098 0.000 0.898 608 Q HN 0.526 nan 8.270 nan 0.000 0.424 609 L N 0.261 121.502 121.223 0.030 0.000 2.131 609 L HA -0.177 4.163 4.340 0.000 0.000 0.210 609 L C 2.239 179.118 176.870 0.014 0.000 1.092 609 L CA 0.751 55.603 54.840 0.020 0.000 0.759 609 L CB -0.267 41.803 42.059 0.017 0.000 0.903 609 L HN 0.264 nan 8.230 nan 0.000 0.435 610 L N -0.753 120.478 121.223 0.013 0.000 2.156 610 L HA -0.119 4.221 4.340 0.000 0.000 0.208 610 L C 2.388 179.262 176.870 0.006 0.000 1.095 610 L CA 1.733 56.578 54.840 0.008 0.000 0.770 610 L CB -0.317 41.746 42.059 0.006 0.000 0.914 610 L HN 0.457 nan 8.230 nan 0.000 0.439 611 T N -8.215 106.344 114.554 0.008 0.000 2.958 611 T HA 0.041 4.391 4.350 0.000 0.000 0.256 611 T C 1.556 176.260 174.700 0.008 0.000 0.983 611 T CA 0.289 62.392 62.100 0.005 0.000 0.924 611 T CB 0.375 69.243 68.868 0.000 0.000 1.136 611 T HN -0.088 nan 8.240 nan 0.000 0.506 612 T N 2.568 117.130 114.554 0.013 0.000 3.031 612 T HA 0.190 4.540 4.350 0.000 0.000 0.254 612 T C 0.828 175.536 174.700 0.013 0.000 1.060 612 T CA 0.940 63.050 62.100 0.016 0.000 1.135 612 T CB -0.030 68.854 68.868 0.027 0.000 0.896 612 T HN 0.555 nan 8.240 nan 0.000 0.472 613 T N 0.000 114.562 114.554 0.013 0.000 0.000 613 T HA 0.000 4.350 4.350 0.000 0.000 0.000 613 T CA 0.000 62.106 62.100 0.010 0.000 0.000 613 T CB 0.000 68.874 68.868 0.010 0.000 0.000 613 T HN 0.000 nan 8.240 nan 0.000 0.000