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 3i6l_1_F DATA FIRST_RESID 1 DATA SEQUENCE QFKDNVILL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.060 176.000 0.100 0.000 1.003 1 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 1 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 2 F N 3.308 123.258 119.950 -0.000 0.000 2.496 2 F HA 0.113 4.640 4.527 -0.000 0.000 0.344 2 F C 0.861 176.661 175.800 -0.000 0.000 1.155 2 F CA 0.349 58.349 58.000 -0.000 0.000 1.302 2 F CB 0.676 39.676 39.000 -0.000 0.000 1.159 2 F HN 0.333 nan 8.300 nan 0.000 0.595 3 K N 2.920 123.182 120.400 -0.229 0.000 2.380 3 K HA 0.034 4.353 4.320 -0.001 0.000 0.267 3 K C -0.684 175.986 176.600 0.116 0.000 0.990 3 K CA -0.436 55.803 56.287 -0.081 0.000 0.946 3 K CB 0.417 32.800 32.500 -0.195 0.000 0.937 3 K HN 0.481 nan 8.250 nan 0.000 0.491 4 D N 1.896 122.339 120.400 0.070 0.000 2.973 4 D HA 0.172 4.811 4.640 -0.001 0.000 0.263 4 D C -1.037 175.301 176.300 0.064 0.000 1.266 4 D CA -0.081 53.969 54.000 0.084 0.000 0.975 4 D CB -0.223 40.610 40.800 0.054 0.000 1.032 4 D HN 0.408 nan 8.370 nan 0.000 0.510 5 N N 0.923 119.672 118.700 0.083 0.000 2.558 5 N HA 0.119 4.859 4.740 -0.001 0.000 0.285 5 N C -0.860 174.687 175.510 0.062 0.000 1.112 5 N CA -0.334 52.748 53.050 0.053 0.000 0.857 5 N CB 2.400 40.903 38.487 0.026 0.000 1.376 5 N HN -0.128 nan 8.380 nan 0.000 0.526 6 V N 4.673 124.615 119.914 0.046 0.000 2.372 6 V HA 0.392 4.511 4.120 -0.001 0.000 0.261 6 V C 0.325 176.437 176.094 0.029 0.000 1.055 6 V CA -0.191 62.133 62.300 0.040 0.000 0.930 6 V CB -0.193 31.648 31.823 0.030 0.000 1.031 6 V HN 0.384 nan 8.190 nan 0.000 0.479 7 I N 6.023 126.611 120.570 0.030 0.000 2.447 7 I HA 0.480 4.649 4.170 -0.001 0.000 0.287 7 I C -0.423 175.706 176.117 0.019 0.000 1.023 7 I CA -0.436 60.876 61.300 0.020 0.000 1.083 7 I CB 1.666 39.675 38.000 0.015 0.000 1.245 7 I HN 0.320 nan 8.210 nan 0.000 0.434 8 L N 5.645 126.877 121.223 0.015 0.000 2.334 8 L HA 0.414 4.754 4.340 -0.001 0.000 0.277 8 L C 0.132 177.008 176.870 0.010 0.000 1.075 8 L CA -0.865 53.983 54.840 0.013 0.000 0.804 8 L CB 1.102 43.167 42.059 0.011 0.000 1.174 8 L HN 0.390 nan 8.230 nan 0.000 0.438 9 L N 0.000 121.229 121.223 0.010 0.000 2.949 9 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 9 L CA 0.000 54.844 54.840 0.007 0.000 0.813 9 L CB 0.000 42.064 42.059 0.008 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502