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 1kv6_1_D DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQE G 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.345 175.328 0.028 0.000 0.993 687 H CA 0.000 56.056 56.048 0.013 0.000 1.023 687 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 688 K N 0.992 121.412 120.400 0.034 0.000 2.172 688 K HA 0.446 4.766 4.320 0.000 0.000 0.203 688 K C 2.134 178.785 176.600 0.084 0.000 1.040 688 K CA 0.993 57.315 56.287 0.058 0.000 0.974 688 K CB -0.596 31.922 32.500 0.031 0.000 0.857 688 K HN 0.535 nan 8.250 nan 0.000 0.464 689 I N 0.833 121.434 120.570 0.051 0.000 2.091 689 I HA -0.250 3.920 4.170 0.000 0.000 0.239 689 I C 2.595 178.739 176.117 0.045 0.000 1.061 689 I CA 1.569 62.893 61.300 0.040 0.000 1.317 689 I CB -0.316 37.699 38.000 0.025 0.000 1.031 689 I HN 0.296 nan 8.210 nan 0.000 0.401 690 L N 0.387 121.640 121.223 0.050 0.000 2.265 690 L HA -0.242 4.098 4.340 0.000 0.000 0.215 690 L C 2.492 179.399 176.870 0.063 0.000 1.117 690 L CA 1.915 56.782 54.840 0.045 0.000 0.782 690 L CB -0.872 41.212 42.059 0.043 0.000 0.914 690 L HN 0.279 nan 8.230 nan 0.000 0.441 691 H N -0.781 118.289 119.070 -0.000 0.000 2.436 691 H HA -0.055 4.501 4.556 -0.000 0.000 0.294 691 H C 2.423 177.751 175.328 -0.000 0.000 1.048 691 H CA 1.730 57.778 56.048 -0.000 0.000 1.353 691 H CB 0.117 29.879 29.762 -0.000 0.000 1.414 691 H HN 0.359 nan 8.280 nan 0.000 0.536 692 R N -0.372 120.109 120.500 -0.031 0.000 2.055 692 R HA -0.072 4.268 4.340 0.000 0.000 0.228 692 R C 1.857 178.108 176.300 -0.083 0.000 1.143 692 R CA 1.372 57.429 56.100 -0.071 0.000 0.945 692 R CB -0.231 30.066 30.300 -0.004 0.000 0.841 692 R HN 0.261 nan 8.270 nan 0.000 0.429 693 L N 1.175 122.373 121.223 -0.043 0.000 2.089 693 L HA -0.214 4.126 4.340 0.000 0.000 0.213 693 L C 2.343 179.181 176.870 -0.054 0.000 1.079 693 L CA 1.592 56.410 54.840 -0.037 0.000 0.758 693 L CB -0.588 41.461 42.059 -0.017 0.000 0.891 693 L HN 0.265 nan 8.230 nan 0.000 0.433 694 L N -1.497 119.682 121.223 -0.073 0.000 2.156 694 L HA -0.189 4.151 4.340 0.000 0.000 0.208 694 L C 2.526 179.326 176.870 -0.116 0.000 1.095 694 L CA 0.882 55.674 54.840 -0.081 0.000 0.770 694 L CB -0.309 41.707 42.059 -0.071 0.000 0.914 694 L HN 0.361 nan 8.230 nan 0.000 0.439 695 Q N -0.414 119.277 119.800 -0.182 0.000 2.436 695 Q HA -0.158 4.182 4.340 0.000 0.000 0.209 695 Q C 1.794 177.737 176.000 -0.096 0.000 0.965 695 Q CA 0.480 56.177 55.803 -0.177 0.000 0.910 695 Q CB 0.311 28.896 28.738 -0.254 0.000 0.980 695 Q HN 0.396 nan 8.270 nan 0.000 0.491 696 E N 0.336 120.492 120.200 -0.073 0.000 2.021 696 E HA -0.149 4.201 4.350 0.000 0.000 0.200 696 E C 1.082 177.660 176.600 -0.037 0.000 1.015 696 E CA 1.146 57.518 56.400 -0.046 0.000 0.824 696 E CB -1.063 28.616 29.700 -0.035 0.000 0.762 696 E HN 0.446 nan 8.360 nan 0.000 0.454 697 G N 0.000 108.779 108.800 -0.035 0.000 0.000 697 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 697 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 697 G CA 0.000 45.084 45.100 -0.026 0.000 0.000 697 G HN 0.000 nan 8.290 nan 0.000 0.000