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 2npa_1_D DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL 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 0.000 176.734 176.600 0.223 0.000 1.382 685 E CA 0.000 56.553 56.400 0.254 0.000 0.976 685 E CB 0.000 29.826 29.700 0.210 0.000 0.812 686 R N 0.658 121.298 120.500 0.232 0.000 2.547 686 R HA 0.167 4.507 4.340 0.000 0.000 0.258 686 R C -0.075 176.064 176.300 -0.267 0.000 1.115 686 R CA 0.243 56.311 56.100 -0.053 0.000 1.152 686 R CB -0.857 29.365 30.300 -0.129 0.000 1.221 686 R HN 0.212 nan 8.270 nan 0.000 0.539 687 H N 0.200 119.298 119.070 0.046 0.000 2.317 687 H HA 0.265 4.821 4.556 0.000 0.000 0.231 687 H C 0.614 175.994 175.328 0.087 0.000 1.442 687 H CA -1.118 54.964 56.048 0.056 0.000 1.336 687 H CB 1.160 30.956 29.762 0.058 0.000 1.533 687 H HN 0.087 nan 8.280 nan 0.000 0.522 688 K N 0.943 121.406 120.400 0.104 0.000 1.988 688 K HA -0.171 4.149 4.320 0.000 0.000 0.221 688 K C 1.697 178.371 176.600 0.124 0.000 1.053 688 K CA 1.423 57.755 56.287 0.076 0.000 0.959 688 K CB -0.390 32.120 32.500 0.017 0.000 0.728 688 K HN 0.416 nan 8.250 nan 0.000 0.447 689 I N 1.240 121.862 120.570 0.087 0.000 2.053 689 I HA -0.347 3.823 4.170 0.000 0.000 0.236 689 I C 2.692 178.869 176.117 0.101 0.000 1.038 689 I CA 1.469 62.816 61.300 0.078 0.000 1.304 689 I CB -0.621 37.411 38.000 0.054 0.000 1.023 689 I HN 0.107 nan 8.210 nan 0.000 0.395 690 L N 0.007 121.300 121.223 0.116 0.000 2.089 690 L HA -0.319 4.021 4.340 0.000 0.000 0.213 690 L C 2.872 179.789 176.870 0.079 0.000 1.079 690 L CA 1.564 56.460 54.840 0.094 0.000 0.758 690 L CB -0.668 41.462 42.059 0.119 0.000 0.891 690 L HN 0.450 nan 8.230 nan 0.000 0.433 691 H N -0.095 119.007 119.070 0.053 0.000 2.395 691 H HA -0.167 4.389 4.556 0.000 0.000 0.299 691 H C 2.328 177.669 175.328 0.022 0.000 1.070 691 H CA 1.692 57.761 56.048 0.035 0.000 1.356 691 H CB 0.121 29.911 29.762 0.046 0.000 1.401 691 H HN 0.283 nan 8.280 nan 0.000 0.524 692 R N 0.292 120.919 120.500 0.211 0.000 2.081 692 R HA -0.081 4.259 4.340 0.000 0.000 0.235 692 R C 2.580 178.922 176.300 0.070 0.000 1.131 692 R CA 1.167 57.350 56.100 0.139 0.000 0.960 692 R CB -0.102 30.251 30.300 0.088 0.000 0.856 692 R HN 0.289 nan 8.270 nan 0.000 0.436 693 L N 0.789 122.039 121.223 0.045 0.000 2.056 693 L HA -0.090 4.251 4.340 0.000 0.000 0.207 693 L C 1.546 178.409 176.870 -0.011 0.000 1.078 693 L CA 0.617 55.466 54.840 0.015 0.000 0.749 693 L CB -0.403 41.664 42.059 0.013 0.000 0.901 693 L HN 0.167 nan 8.230 nan 0.000 0.433 694 L N 0.000 121.195 121.223 -0.046 0.000 2.949 694 L HA 0.000 4.340 4.340 0.000 0.000 0.249 694 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 694 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502