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 1lvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIRALKTLV 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 1 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 I N 3.762 124.332 120.570 -0.000 0.000 2.379 2 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 2 I C -0.526 175.591 176.117 -0.000 0.000 1.063 2 I CA 0.351 61.651 61.300 -0.000 0.000 1.351 2 I CB -0.036 37.965 38.000 -0.000 0.000 1.410 2 I HN -0.170 8.040 8.210 -0.000 0.000 0.505 3 R N 8.396 128.896 120.500 -0.000 0.000 4.480 3 R HA 0.071 4.411 4.340 -0.000 0.000 0.131 3 R C -1.113 175.187 176.300 -0.000 0.000 1.015 3 R CA 0.089 56.189 56.100 -0.000 0.000 0.941 3 R CB 0.692 30.992 30.300 -0.000 0.000 1.426 3 R HN 0.660 8.930 8.270 -0.000 0.000 0.435 4 A N 0.507 123.327 122.820 -0.000 0.000 1.873 4 A HA 0.252 4.572 4.320 -0.000 0.000 0.188 4 A C -0.161 177.423 177.584 -0.000 0.000 2.054 4 A CA -0.072 51.965 52.037 -0.000 0.000 1.506 4 A CB 0.846 19.846 19.000 -0.000 0.000 1.084 4 A HN 0.172 8.322 8.150 -0.000 0.000 0.620 5 L N 1.017 122.240 121.223 -0.000 0.000 2.534 5 L HA 0.211 4.551 4.340 -0.000 0.000 0.259 5 L C -1.191 175.679 176.870 -0.000 0.000 1.108 5 L CA 0.420 55.260 54.840 -0.000 0.000 0.905 5 L CB 0.096 42.155 42.059 -0.000 0.000 1.138 5 L HN -0.357 7.873 8.230 -0.000 0.000 0.475 6 K N 4.152 124.552 120.400 -0.000 0.000 2.489 6 K HA -0.070 4.250 4.320 -0.000 0.000 0.278 6 K C -0.344 176.256 176.600 -0.000 0.000 1.000 6 K CA 0.386 56.673 56.287 -0.000 0.000 1.012 6 K CB 0.649 33.149 32.500 -0.000 0.000 0.903 6 K HN 0.060 8.310 8.250 -0.000 0.000 0.485 7 T N 4.163 118.717 114.554 -0.000 0.000 3.221 7 T HA -0.046 4.304 4.350 -0.000 0.000 0.250 7 T C 0.882 175.582 174.700 -0.000 0.000 0.988 7 T CA 0.797 62.897 62.100 -0.000 0.000 1.163 7 T CB 0.340 69.208 68.868 -0.000 0.000 1.098 7 T HN 0.067 8.307 8.240 -0.000 0.000 0.422 8 L N 1.682 122.905 121.223 -0.000 0.000 2.316 8 L HA 0.248 4.588 4.340 -0.000 0.000 0.207 8 L C 0.277 177.147 176.870 -0.000 0.000 1.070 8 L CA 0.598 55.438 54.840 -0.000 0.000 0.820 8 L CB -1.266 40.793 42.059 -0.000 0.000 0.992 8 L HN -0.240 7.990 8.230 -0.000 0.000 0.466 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556