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 1b8h_1_D DATA FIRST_RESID 893 DATA SEQUENCE KKASLFDMFD F 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 893 K HA 0.000 nan 4.320 nan 0.000 0.191 893 K C 0.000 176.610 176.600 0.017 0.000 0.988 893 K CA 0.000 56.294 56.287 0.012 0.000 0.838 893 K CB 0.000 32.506 32.500 0.010 0.000 1.064 894 K N 3.080 123.494 120.400 0.023 0.000 2.437 894 K HA 0.108 4.428 4.320 0.000 0.000 0.277 894 K C -0.254 176.367 176.600 0.035 0.000 1.073 894 K CA 0.230 56.536 56.287 0.031 0.000 1.105 894 K CB 0.383 32.907 32.500 0.040 0.000 0.881 894 K HN 0.209 nan 8.250 nan 0.000 0.475 895 A N 3.937 126.775 122.820 0.030 0.000 2.522 895 A HA 0.117 4.437 4.320 0.000 0.000 0.256 895 A C -0.153 177.459 177.584 0.046 0.000 1.086 895 A CA 0.260 52.314 52.037 0.028 0.000 0.763 895 A CB 0.246 19.259 19.000 0.021 0.000 1.024 895 A HN 0.624 nan 8.150 nan 0.000 0.502 896 S N 2.519 118.250 115.700 0.052 0.000 2.668 896 S HA 0.393 4.863 4.470 0.000 0.000 0.277 896 S C 0.725 175.367 174.600 0.070 0.000 1.170 896 S CA -0.718 57.533 58.200 0.085 0.000 0.994 896 S CB 0.452 63.740 63.200 0.147 0.000 1.051 896 S HN 0.603 nan 8.310 nan 0.000 0.484 897 L N 3.578 124.823 121.223 0.038 0.000 2.189 897 L HA -0.074 4.266 4.340 0.000 0.000 0.214 897 L C 1.326 178.274 176.870 0.130 0.000 1.097 897 L CA 1.408 56.278 54.840 0.050 0.000 0.764 897 L CB -0.488 41.565 42.059 -0.011 0.000 0.900 897 L HN 0.668 nan 8.230 nan 0.000 0.436 898 F N -0.176 119.964 119.950 0.317 0.000 2.722 898 F HA -0.134 4.393 4.527 0.000 0.000 0.298 898 F C 1.761 177.618 175.800 0.095 0.000 1.175 898 F CA 0.697 58.834 58.000 0.228 0.000 1.462 898 F CB -0.491 38.558 39.000 0.082 0.000 1.111 898 F HN 0.138 nan 8.300 nan 0.000 0.592 899 D N -1.154 119.343 120.400 0.162 0.000 2.369 899 D HA 0.137 4.777 4.640 0.000 0.000 0.211 899 D C 1.737 177.995 176.300 -0.070 0.000 1.077 899 D CA 0.596 54.627 54.000 0.052 0.000 0.842 899 D CB 0.328 41.145 40.800 0.028 0.000 0.947 899 D HN 0.340 nan 8.370 nan 0.000 0.509 900 M N -1.329 118.161 119.600 -0.185 0.000 2.060 900 M HA 0.149 4.629 4.480 0.000 0.000 0.273 900 M C -0.483 175.452 176.300 -0.609 0.000 1.139 900 M CA 0.203 55.188 55.300 -0.524 0.000 1.091 900 M CB 1.328 33.368 32.600 -0.934 0.000 1.860 900 M HN -0.244 nan 8.290 nan 0.000 0.638 901 F N 0.427 120.445 119.950 0.113 0.000 2.546 901 F HA 0.324 4.851 4.527 0.000 0.000 0.320 901 F C 0.927 176.946 175.800 0.366 0.000 1.076 901 F CA -1.417 56.669 58.000 0.142 0.000 0.928 901 F CB 0.730 39.692 39.000 -0.063 0.000 1.189 901 F HN -0.141 nan 8.300 nan 0.000 0.465 902 D N 1.238 121.949 120.400 0.519 0.000 2.219 902 D HA -0.108 4.532 4.640 0.000 0.000 0.205 902 D C 1.047 177.633 176.300 0.477 0.000 0.970 902 D CA 0.727 54.972 54.000 0.410 0.000 0.851 902 D CB -0.147 40.809 40.800 0.260 0.000 0.943 902 D HN 0.219 nan 8.370 nan 0.000 0.488 903 F N 0.000 120.062 119.950 0.186 0.000 0.000 903 F HA 0.000 4.527 4.527 0.000 0.000 0.000 903 F CA 0.000 58.100 58.000 0.166 0.000 0.000 903 F CB 0.000 39.048 39.000 0.080 0.000 0.000 903 F HN 0.000 nan 8.300 nan 0.000 0.000