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 2qa6_1_D DATA FIRST_RESID 686 DATA SEQUENCE KHKILHRLLQ D 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 686 K HA 0.000 4.320 4.320 0.000 0.000 0.191 686 K C 0.000 176.600 176.600 0.000 0.000 0.988 686 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 686 K CB 0.000 32.500 32.500 0.000 0.000 1.064 687 H N 2.579 121.670 119.070 0.035 0.000 3.289 687 H HA 0.418 4.974 4.556 0.000 0.000 0.248 687 H C 0.251 175.623 175.328 0.073 0.000 1.175 687 H CA 0.965 57.064 56.048 0.084 0.000 1.496 687 H CB -0.232 29.572 29.762 0.070 0.000 1.571 687 H HN 0.585 8.865 8.280 0.000 0.000 0.495 688 K N 2.202 122.658 120.400 0.094 0.000 2.144 688 K HA 0.321 4.641 4.320 0.000 0.000 0.270 688 K C 0.623 177.286 176.600 0.105 0.000 1.005 688 K CA -0.385 55.947 56.287 0.076 0.000 0.932 688 K CB 1.650 34.178 32.500 0.047 0.000 1.021 688 K HN 0.614 8.864 8.250 0.000 0.000 0.462 689 I N 1.846 122.453 120.570 0.062 0.000 2.546 689 I HA -0.218 3.952 4.170 0.000 0.000 0.255 689 I C 1.974 178.120 176.117 0.049 0.000 1.163 689 I CA 0.612 61.939 61.300 0.045 0.000 1.457 689 I CB -0.102 37.914 38.000 0.026 0.000 1.092 689 I HN 0.515 8.725 8.210 0.000 0.000 0.434 690 L N 0.670 121.930 121.223 0.061 0.000 2.005 690 L HA -0.253 4.087 4.340 0.000 0.000 0.207 690 L C 2.650 179.571 176.870 0.086 0.000 1.072 690 L CA 2.064 56.938 54.840 0.057 0.000 0.744 690 L CB -0.934 41.155 42.059 0.051 0.000 0.895 690 L HN 0.236 8.466 8.230 0.000 0.000 0.433 691 H N -0.073 118.997 119.070 -0.000 0.000 2.292 691 H HA -0.273 4.283 4.556 -0.000 0.000 0.292 691 H C 2.508 177.836 175.328 -0.000 0.000 1.100 691 H CA 2.617 58.665 56.048 -0.000 0.000 1.238 691 H CB -0.111 29.651 29.762 -0.000 0.000 1.355 691 H HN 0.299 8.579 8.280 0.000 0.000 0.484 692 R N -0.337 120.134 120.500 -0.048 0.000 2.075 692 R HA -0.049 4.292 4.340 0.000 0.000 0.232 692 R C 2.456 178.698 176.300 -0.097 0.000 1.126 692 R CA 1.472 57.492 56.100 -0.134 0.000 0.963 692 R CB -0.115 30.156 30.300 -0.049 0.000 0.858 692 R HN 0.395 8.665 8.270 0.000 0.000 0.435 693 L N 0.591 121.789 121.223 -0.042 0.000 2.217 693 L HA -0.081 4.259 4.340 0.000 0.000 0.211 693 L C 2.010 178.861 176.870 -0.031 0.000 1.107 693 L CA 0.591 55.414 54.840 -0.029 0.000 0.783 693 L CB -0.176 41.877 42.059 -0.009 0.000 0.919 693 L HN 0.202 8.432 8.230 0.000 0.000 0.442 694 L N -0.501 120.703 121.223 -0.032 0.000 2.622 694 L HA -0.115 4.225 4.340 0.000 0.000 0.233 694 L C 2.037 178.879 176.870 -0.046 0.000 1.156 694 L CA 0.639 55.465 54.840 -0.023 0.000 0.866 694 L CB -0.188 41.874 42.059 0.006 0.000 0.980 694 L HN 0.366 8.596 8.230 0.000 0.000 0.448 695 Q N -1.234 118.520 119.800 -0.078 0.000 2.378 695 Q HA 0.051 4.391 4.340 0.000 0.000 0.216 695 Q C -0.001 175.969 176.000 -0.051 0.000 0.892 695 Q CA 0.019 55.776 55.803 -0.078 0.000 0.931 695 Q CB 0.688 29.352 28.738 -0.125 0.000 1.086 695 Q HN 0.388 8.658 8.270 0.000 0.000 0.528 696 D N 0.000 120.374 120.400 -0.043 0.000 0.000 696 D HA 0.000 4.640 4.640 0.000 0.000 0.000 696 D CA 0.000 53.982 54.000 -0.030 0.000 0.000 696 D CB 0.000 40.784 40.800 -0.027 0.000 0.000 696 D HN 0.000 8.370 8.370 0.000 0.000 0.000