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 3f9w_1_H DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLR 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.612 176.600 0.020 0.000 0.988 16 K CA 0.000 56.296 56.287 0.016 0.000 0.838 16 K CB 0.000 32.513 32.500 0.022 0.000 1.064 17 R N 1.264 121.766 120.500 0.004 0.000 2.604 17 R HA 0.733 5.073 4.340 0.000 0.000 0.287 17 R C 0.217 176.520 176.300 0.004 0.000 0.970 17 R CA -0.901 55.180 56.100 -0.033 0.000 0.946 17 R CB 1.263 31.520 30.300 -0.071 0.000 1.127 17 R HN 0.917 nan 8.270 nan 0.000 0.473 18 H N -0.416 118.654 119.070 -0.000 0.000 2.649 18 H HA 0.614 5.170 4.556 -0.000 0.000 0.337 18 H C -0.447 174.881 175.328 -0.000 0.000 1.282 18 H CA -0.990 55.058 56.048 -0.000 0.000 1.333 18 H CB 1.179 30.941 29.762 -0.000 0.000 1.787 18 H HN 0.321 nan 8.280 nan 0.000 0.632 19 R N -0.335 120.234 120.500 0.115 0.000 2.939 19 R HA 0.475 4.816 4.340 0.000 0.000 0.254 19 R C -0.855 175.563 176.300 0.196 0.000 1.123 19 R CA -1.247 54.885 56.100 0.052 0.000 1.020 19 R CB 1.687 32.006 30.300 0.033 0.000 1.206 19 R HN 0.590 nan 8.270 nan 0.000 0.491 20 K N 0.723 121.181 120.400 0.096 0.000 2.221 20 K HA 0.539 4.859 4.320 0.000 0.000 0.258 20 K C -1.266 175.363 176.600 0.049 0.000 0.944 20 K CA -0.657 55.684 56.287 0.089 0.000 0.823 20 K CB 2.227 34.770 32.500 0.072 0.000 1.113 20 K HN 0.121 nan 8.250 nan 0.000 0.431 21 V N 3.516 123.454 119.914 0.040 0.000 2.733 21 V HA 0.213 4.333 4.120 0.000 0.000 0.306 21 V C -0.950 175.155 176.094 0.019 0.000 1.084 21 V CA -1.024 61.292 62.300 0.026 0.000 0.905 21 V CB 1.834 33.672 31.823 0.026 0.000 1.010 21 V HN 0.597 nan 8.190 nan 0.000 0.424 22 L N 6.117 127.348 121.223 0.014 0.000 2.367 22 L HA 0.533 4.873 4.340 0.000 0.000 0.275 22 L C 0.299 177.175 176.870 0.009 0.000 1.129 22 L CA 0.877 55.723 54.840 0.011 0.000 0.839 22 L CB 0.261 42.325 42.059 0.008 0.000 1.133 22 L HN 0.680 nan 8.230 nan 0.000 0.453 23 R N 0.000 120.504 120.500 0.007 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 56.103 56.100 0.006 0.000 0.921 23 R CB 0.000 30.303 30.300 0.005 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535