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 1iq1_1_A DATA FIRST_RESID 47 DATA SEQUENCE MLKRRNV 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 47 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 47 M C 0.000 176.300 176.300 -0.000 0.000 1.140 47 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 47 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 48 L N 0.527 121.750 121.223 -0.000 0.000 2.275 48 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 48 L C 1.396 178.266 176.870 -0.000 0.000 1.119 48 L CA 0.813 55.653 54.840 -0.000 0.000 0.790 48 L CB -0.115 41.944 42.059 -0.000 0.000 0.919 48 L HN 0.770 9.000 8.230 -0.000 0.000 0.443 49 K N 2.708 123.108 120.400 -0.000 0.000 2.294 49 K HA 0.071 4.391 4.320 -0.000 0.000 0.288 49 K C -0.051 176.549 176.600 -0.000 0.000 1.072 49 K CA 0.128 56.415 56.287 -0.000 0.000 0.960 49 K CB 0.132 32.632 32.500 -0.000 0.000 1.043 49 K HN 0.330 8.580 8.250 -0.000 0.000 0.455 50 R N 2.163 122.663 120.500 -0.000 0.000 2.255 50 R HA 0.300 4.640 4.340 -0.000 0.000 0.326 50 R C -0.334 175.966 176.300 -0.000 0.000 0.986 50 R CA -0.733 55.367 56.100 -0.000 0.000 0.847 50 R CB 1.026 31.326 30.300 -0.000 0.000 1.111 50 R HN 0.287 8.557 8.270 -0.000 0.000 0.452 51 R N 2.737 123.237 120.500 -0.000 0.000 3.710 51 R HA -0.025 4.315 4.340 -0.000 0.000 0.201 51 R C 0.823 177.123 176.300 -0.000 0.000 1.641 51 R CA -0.155 55.945 56.100 -0.000 0.000 1.390 51 R CB 0.007 30.307 30.300 -0.000 0.000 1.341 51 R HN 0.729 8.999 8.270 -0.000 0.000 0.728 52 N N 2.012 120.712 118.700 -0.000 0.000 2.651 52 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 52 N C 0.558 176.068 175.510 -0.000 0.000 1.149 52 N CA 1.060 54.110 53.050 -0.000 0.000 0.933 52 N CB -0.259 38.228 38.487 -0.000 0.000 0.974 52 N HN 0.255 8.635 8.380 -0.000 0.000 0.448 53 V N 0.000 119.914 119.914 -0.000 0.000 2.409 53 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 53 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 53 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 53 V HN 0.000 8.190 8.190 -0.000 0.000 0.556