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 2p15_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 nan 4.320 nan 0.000 0.191 686 K C 0.000 176.573 176.600 -0.046 0.000 0.988 686 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 686 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 687 H N 2.604 121.658 119.070 -0.026 0.000 3.432 687 H HA 0.337 4.893 4.556 0.000 0.000 0.252 687 H C 0.347 175.680 175.328 0.007 0.000 1.397 687 H CA 0.852 56.893 56.048 -0.010 0.000 1.549 687 H CB -0.357 29.411 29.762 0.009 0.000 1.699 687 H HN 0.567 nan 8.280 nan 0.000 0.523 688 K N 2.138 122.539 120.400 0.002 0.000 2.412 688 K HA 0.120 4.440 4.320 0.000 0.000 0.281 688 K C 0.820 177.461 176.600 0.068 0.000 1.027 688 K CA -0.062 56.242 56.287 0.029 0.000 0.989 688 K CB 0.911 33.426 32.500 0.025 0.000 0.935 688 K HN 0.660 nan 8.250 nan 0.000 0.475 689 I N 2.754 123.351 120.570 0.046 0.000 2.208 689 I HA -0.324 3.846 4.170 0.000 0.000 0.245 689 I C 2.125 178.273 176.117 0.052 0.000 1.097 689 I CA 1.010 62.336 61.300 0.043 0.000 1.363 689 I CB -0.240 37.776 38.000 0.026 0.000 1.051 689 I HN 0.573 nan 8.210 nan 0.000 0.413 690 L N 0.374 121.631 121.223 0.057 0.000 2.056 690 L HA -0.245 4.095 4.340 0.000 0.000 0.207 690 L C 2.566 179.477 176.870 0.068 0.000 1.078 690 L CA 2.015 56.886 54.840 0.051 0.000 0.749 690 L CB -0.929 41.157 42.059 0.045 0.000 0.901 690 L HN 0.234 nan 8.230 nan 0.000 0.433 691 H N -0.415 118.655 119.070 -0.000 0.000 2.319 691 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 691 H C 2.520 177.848 175.328 -0.000 0.000 1.097 691 H CA 2.379 58.427 56.048 -0.000 0.000 1.285 691 H CB 0.008 29.770 29.762 -0.000 0.000 1.368 691 H HN 0.290 nan 8.280 nan 0.000 0.495 692 R N 0.036 120.582 120.500 0.078 0.000 2.062 692 R HA -0.091 4.249 4.340 0.000 0.000 0.231 692 R C 2.379 178.663 176.300 -0.026 0.000 1.136 692 R CA 1.554 57.663 56.100 0.017 0.000 0.948 692 R CB -0.295 30.032 30.300 0.045 0.000 0.845 692 R HN 0.387 nan 8.270 nan 0.000 0.430 693 L N 0.901 122.118 121.223 -0.009 0.000 2.127 693 L HA -0.206 4.134 4.340 0.000 0.000 0.211 693 L C 2.415 179.264 176.870 -0.035 0.000 1.089 693 L CA 1.052 55.882 54.840 -0.016 0.000 0.757 693 L CB -0.366 41.691 42.059 -0.003 0.000 0.899 693 L HN 0.288 nan 8.230 nan 0.000 0.434 694 L N -0.708 120.481 121.223 -0.057 0.000 2.353 694 L HA -0.206 4.134 4.340 0.000 0.000 0.220 694 L C 2.310 179.127 176.870 -0.090 0.000 1.133 694 L CA 1.045 55.840 54.840 -0.074 0.000 0.798 694 L CB -0.214 41.790 42.059 -0.092 0.000 0.922 694 L HN 0.385 nan 8.230 nan 0.000 0.445 695 Q N -1.234 118.505 119.800 -0.102 0.000 2.396 695 Q HA 0.046 4.386 4.340 0.000 0.000 0.209 695 Q C -0.032 175.939 176.000 -0.048 0.000 0.906 695 Q CA 0.001 55.753 55.803 -0.084 0.000 0.927 695 Q CB 0.440 29.116 28.738 -0.104 0.000 1.069 695 Q HN 0.406 nan 8.270 nan 0.000 0.523 696 D N 0.000 120.378 120.400 -0.037 0.000 0.000 696 D HA 0.000 4.640 4.640 0.000 0.000 0.000 696 D CA 0.000 53.986 54.000 -0.023 0.000 0.000 696 D CB 0.000 40.791 40.800 -0.016 0.000 0.000 696 D HN 0.000 nan 8.370 nan 0.000 0.000