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 3kmg_1_B DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL Q 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.607 176.600 0.011 0.000 1.382 685 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 685 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 686 R N 0.376 120.900 120.500 0.039 0.000 2.313 686 R HA 0.244 4.584 4.340 -0.000 0.000 0.199 686 R C 0.053 176.171 176.300 -0.303 0.000 0.958 686 R CA 0.899 56.946 56.100 -0.088 0.000 1.047 686 R CB -0.648 29.601 30.300 -0.085 0.000 0.955 686 R HN 0.722 nan 8.270 nan 0.000 0.481 687 H N -0.520 118.554 119.070 0.006 0.000 2.379 687 H HA 0.389 4.945 4.556 -0.000 0.000 0.229 687 H C 0.664 176.031 175.328 0.064 0.000 1.423 687 H CA -0.631 55.433 56.048 0.027 0.000 1.375 687 H CB 0.625 30.400 29.762 0.023 0.000 1.592 687 H HN 0.035 nan 8.280 nan 0.000 0.507 688 K N 0.621 121.086 120.400 0.108 0.000 2.032 688 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 688 K C 1.305 177.978 176.600 0.122 0.000 1.048 688 K CA 1.542 57.903 56.287 0.124 0.000 0.927 688 K CB 0.125 32.664 32.500 0.065 0.000 0.712 688 K HN 0.419 nan 8.250 nan 0.000 0.441 689 I N 0.595 121.217 120.570 0.087 0.000 2.202 689 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 689 I C 2.272 178.433 176.117 0.074 0.000 1.091 689 I CA 0.643 61.980 61.300 0.061 0.000 1.368 689 I CB -0.205 37.821 38.000 0.044 0.000 1.058 689 I HN 0.054 nan 8.210 nan 0.000 0.410 690 L N 0.468 121.758 121.223 0.111 0.000 2.042 690 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 690 L C 2.639 179.582 176.870 0.122 0.000 1.076 690 L CA 1.941 56.843 54.840 0.103 0.000 0.749 690 L CB -1.095 41.034 42.059 0.117 0.000 0.893 690 L HN 0.333 nan 8.230 nan 0.000 0.432 691 H N -0.694 118.404 119.070 0.048 0.000 2.352 691 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 691 H C 2.317 177.657 175.328 0.021 0.000 1.097 691 H CA 1.542 57.608 56.048 0.032 0.000 1.311 691 H CB 0.303 30.090 29.762 0.041 0.000 1.377 691 H HN 0.273 nan 8.280 nan 0.000 0.504 692 R N 0.154 120.589 120.500 -0.108 0.000 2.075 692 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 692 R C 2.736 178.984 176.300 -0.087 0.000 1.126 692 R CA 1.101 57.103 56.100 -0.163 0.000 0.963 692 R CB -0.127 30.124 30.300 -0.082 0.000 0.858 692 R HN 0.360 nan 8.270 nan 0.000 0.435 693 L N 0.592 121.798 121.223 -0.028 0.000 2.083 693 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 693 L C 2.330 179.191 176.870 -0.015 0.000 1.083 693 L CA 1.149 55.981 54.840 -0.013 0.000 0.752 693 L CB -0.355 41.708 42.059 0.007 0.000 0.899 693 L HN 0.210 nan 8.230 nan 0.000 0.433 694 L N -1.176 120.044 121.223 -0.004 0.000 2.217 694 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 694 L C 1.356 178.221 176.870 -0.008 0.000 1.107 694 L CA 0.364 55.211 54.840 0.011 0.000 0.783 694 L CB -0.027 42.065 42.059 0.055 0.000 0.919 694 L HN 0.295 nan 8.230 nan 0.000 0.442 695 Q N 0.000 119.765 119.800 -0.058 0.000 0.000 695 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 695 Q CA 0.000 55.764 55.803 -0.065 0.000 0.000 695 Q CB 0.000 28.665 28.738 -0.122 0.000 0.000 695 Q HN 0.000 nan 8.270 nan 0.000 0.000