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 1fm9_1_B DATA FIRST_RESID 630 DATA SEQUENCE HKILHRLLQE 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 630 H HA 0.000 nan 4.556 nan 0.000 0.296 630 H C 0.000 175.356 175.328 0.047 0.000 0.993 630 H CA 0.000 56.061 56.048 0.021 0.000 1.023 630 H CB 0.000 29.790 29.762 0.047 0.000 1.292 631 K N 1.358 121.799 120.400 0.068 0.000 2.001 631 K HA -0.182 4.139 4.320 0.000 0.000 0.223 631 K C 1.728 178.394 176.600 0.111 0.000 1.055 631 K CA 2.267 58.596 56.287 0.070 0.000 0.965 631 K CB -1.031 31.487 32.500 0.029 0.000 0.730 631 K HN 0.547 nan 8.250 nan 0.000 0.449 632 I N 0.494 121.116 120.570 0.087 0.000 2.091 632 I HA -0.265 3.906 4.170 0.000 0.000 0.239 632 I C 2.706 178.873 176.117 0.084 0.000 1.061 632 I CA 1.525 62.869 61.300 0.074 0.000 1.317 632 I CB -0.343 37.690 38.000 0.054 0.000 1.031 632 I HN 0.383 nan 8.210 nan 0.000 0.401 633 L N 0.577 121.862 121.223 0.104 0.000 2.017 633 L HA -0.286 4.054 4.340 0.000 0.000 0.208 633 L C 2.672 179.596 176.870 0.090 0.000 1.073 633 L CA 2.158 57.045 54.840 0.078 0.000 0.745 633 L CB -1.297 40.799 42.059 0.062 0.000 0.894 633 L HN 0.450 nan 8.230 nan 0.000 0.432 634 H N 0.194 119.300 119.070 0.059 0.000 2.357 634 H HA -0.159 4.397 4.556 0.000 0.000 0.301 634 H C 2.381 177.727 175.328 0.031 0.000 1.082 634 H CA 1.584 57.662 56.048 0.049 0.000 1.342 634 H CB 0.200 30.008 29.762 0.077 0.000 1.389 634 H HN 0.299 nan 8.280 nan 0.000 0.511 635 R N 0.340 120.923 120.500 0.139 0.000 2.066 635 R HA -0.067 4.273 4.340 0.000 0.000 0.232 635 R C 2.725 179.029 176.300 0.006 0.000 1.131 635 R CA 0.910 57.053 56.100 0.073 0.000 0.955 635 R CB -0.131 30.219 30.300 0.083 0.000 0.851 635 R HN 0.321 nan 8.270 nan 0.000 0.432 636 L N 0.616 121.844 121.223 0.010 0.000 2.131 636 L HA -0.176 4.164 4.340 0.000 0.000 0.210 636 L C 2.342 179.192 176.870 -0.032 0.000 1.092 636 L CA 0.979 55.815 54.840 -0.006 0.000 0.759 636 L CB -0.286 41.775 42.059 0.002 0.000 0.903 636 L HN 0.239 nan 8.230 nan 0.000 0.435 637 L N -0.190 120.997 121.223 -0.060 0.000 2.240 637 L HA -0.151 4.190 4.340 0.000 0.000 0.211 637 L C 2.334 179.141 176.870 -0.105 0.000 1.106 637 L CA 0.706 55.495 54.840 -0.085 0.000 0.793 637 L CB -0.242 41.753 42.059 -0.107 0.000 0.927 637 L HN 0.444 nan 8.230 nan 0.000 0.446 638 Q N 0.855 120.577 119.800 -0.130 0.000 2.282 638 Q HA 0.047 4.387 4.340 0.000 0.000 0.205 638 Q C 0.078 176.045 176.000 -0.055 0.000 0.915 638 Q CA -0.161 55.575 55.803 -0.112 0.000 0.949 638 Q CB 0.067 28.712 28.738 -0.155 0.000 1.035 638 Q HN 0.561 nan 8.270 nan 0.000 0.484 639 E N 0.000 120.176 120.200 -0.040 0.000 2.725 639 E HA 0.000 4.350 4.350 0.000 0.000 0.291 639 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 639 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 639 E HN 0.000 nan 8.360 nan 0.000 0.440