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 2cik_1_C DATA FIRST_RESID 1 DATA SEQUENCE KPIVVLHGY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.290 56.287 0.004 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 P HA 0.206 nan 4.420 nan 0.000 0.272 2 P C -0.178 177.126 177.300 0.007 0.000 1.230 2 P CA -0.582 62.522 63.100 0.008 0.000 0.788 2 P CB 0.564 32.270 31.700 0.009 0.000 0.949 3 I N 1.204 121.779 120.570 0.008 0.000 2.938 3 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 3 I C 0.702 176.824 176.117 0.007 0.000 1.182 3 I CA -0.702 60.602 61.300 0.006 0.000 1.388 3 I CB 1.010 39.014 38.000 0.006 0.000 1.390 3 I HN 0.272 nan 8.210 nan 0.000 0.600 4 V N 5.083 125.000 119.914 0.005 0.000 3.139 4 V HA 0.058 4.178 4.120 -0.000 0.000 0.307 4 V C 0.341 176.438 176.094 0.006 0.000 1.095 4 V CA -0.848 61.455 62.300 0.005 0.000 1.160 4 V CB 0.428 32.253 31.823 0.004 0.000 1.003 4 V HN 0.456 nan 8.190 nan 0.000 0.489 5 V N 4.651 124.568 119.914 0.005 0.000 2.557 5 V HA 0.072 4.192 4.120 -0.000 0.000 0.301 5 V C 0.557 176.653 176.094 0.004 0.000 1.026 5 V CA 0.457 62.759 62.300 0.004 0.000 1.137 5 V CB -0.380 31.442 31.823 -0.002 0.000 0.917 5 V HN 0.683 nan 8.190 nan 0.000 0.484 6 L N 3.704 124.930 121.223 0.005 0.000 2.387 6 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 6 L C 0.427 177.306 176.870 0.015 0.000 1.059 6 L CA -0.992 53.855 54.840 0.011 0.000 0.801 6 L CB 0.816 42.872 42.059 -0.005 0.000 1.223 6 L HN 0.613 nan 8.230 nan 0.000 0.456 7 H N -0.107 118.930 119.070 -0.055 0.000 3.016 7 H HA 0.083 4.639 4.556 -0.000 0.000 0.345 7 H C 0.498 175.779 175.328 -0.079 0.000 1.066 7 H CA 0.949 56.964 56.048 -0.056 0.000 1.390 7 H CB 0.824 30.548 29.762 -0.063 0.000 1.344 7 H HN 0.664 nan 8.280 nan 0.000 0.605 8 G N 2.708 111.392 108.800 -0.194 0.000 2.684 8 G HA2 0.055 4.015 3.960 -0.000 0.000 0.255 8 G HA3 0.055 4.015 3.960 -0.000 0.000 0.255 8 G C -0.801 174.164 174.900 0.108 0.000 1.219 8 G CA -0.481 44.620 45.100 0.002 0.000 0.901 8 G HN 0.601 nan 8.290 nan 0.000 0.548 9 Y N 0.000 120.339 120.300 0.065 0.000 2.660 9 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 9 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 9 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758