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 1ejl_1_A DATA FIRST_RESID 126 DATA SEQUENCE PKKKRKV 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 126 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 126 P C 0.000 177.300 177.300 -0.000 0.000 1.155 126 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 126 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 127 K N 0.562 120.962 120.400 -0.000 0.000 2.147 127 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 127 K C 0.669 177.269 176.600 -0.000 0.000 1.049 127 K CA 0.626 56.913 56.287 -0.000 0.000 0.936 127 K CB 0.191 32.691 32.500 -0.000 0.000 0.722 127 K HN 0.330 8.580 8.250 -0.000 0.000 0.446 128 K N 3.262 123.662 120.400 -0.000 0.000 2.319 128 K HA -0.056 4.264 4.320 -0.000 0.000 0.277 128 K C -0.152 176.448 176.600 -0.000 0.000 1.111 128 K CA 0.486 56.773 56.287 -0.000 0.000 1.093 128 K CB -0.020 32.480 32.500 -0.000 0.000 0.910 128 K HN 0.237 8.487 8.250 -0.000 0.000 0.452 129 K N 3.086 123.486 120.400 -0.000 0.000 2.267 129 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 129 K C -0.194 176.406 176.600 -0.000 0.000 1.078 129 K CA -0.486 55.801 56.287 -0.000 0.000 0.903 129 K CB 0.872 33.372 32.500 -0.000 0.000 1.111 129 K HN 0.237 8.487 8.250 -0.000 0.000 0.475 130 R N 3.208 123.708 120.500 -0.000 0.000 4.576 130 R HA -0.019 4.321 4.340 -0.000 0.000 0.185 130 R C 1.061 177.361 176.300 -0.000 0.000 1.837 130 R CA -0.157 55.943 56.100 -0.000 0.000 1.520 130 R CB 0.142 30.442 30.300 -0.000 0.000 1.403 130 R HN 0.640 8.910 8.270 -0.000 0.000 0.831 131 K N 2.090 122.490 120.400 -0.000 0.000 2.589 131 K HA -0.130 4.190 4.320 -0.000 0.000 0.195 131 K C 0.536 177.136 176.600 -0.000 0.000 1.042 131 K CA 1.168 57.455 56.287 -0.000 0.000 0.940 131 K CB -0.888 31.612 32.500 -0.000 0.000 0.776 131 K HN 0.324 8.574 8.250 -0.000 0.000 0.487 132 V N 0.000 119.914 119.914 -0.000 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 132 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 132 V HN 0.000 8.190 8.190 -0.000 0.000 0.556