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 1mhe_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTVLL 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 M N 2.412 122.012 119.600 -0.000 0.000 2.043 2 M HA 0.530 5.010 4.480 -0.000 0.000 0.272 2 M C 0.011 176.311 176.300 -0.000 0.000 1.279 2 M CA 0.731 56.031 55.300 -0.000 0.000 1.109 2 M CB 1.012 33.612 32.600 -0.000 0.000 1.377 2 M HN 0.989 9.279 8.290 -0.000 0.000 0.469 3 A N 0.677 123.497 122.820 -0.000 0.000 2.331 3 A HA 0.188 4.508 4.320 -0.000 0.000 0.283 3 A C -1.270 176.314 177.584 -0.000 0.000 1.142 3 A CA -1.784 50.253 52.037 -0.000 0.000 0.812 3 A CB -0.221 18.779 19.000 -0.000 0.000 1.074 3 A HN 0.034 8.184 8.150 -0.000 0.000 0.497 4 P HA -0.164 4.256 4.420 -0.000 0.000 0.211 4 P C -0.303 176.997 177.300 -0.000 0.000 1.179 4 P CA 0.984 64.084 63.100 -0.000 0.000 0.910 4 P CB 0.492 32.192 31.700 -0.000 0.000 0.785 5 R N -1.198 119.302 120.500 -0.000 0.000 2.562 5 R HA 0.183 4.523 4.340 -0.000 0.000 0.298 5 R C -0.160 176.140 176.300 -0.000 0.000 0.961 5 R CA -0.607 55.493 56.100 -0.000 0.000 0.881 5 R CB 1.967 32.267 30.300 -0.000 0.000 1.159 5 R HN -0.362 7.908 8.270 -0.000 0.000 0.450 6 T N 2.083 116.637 114.554 -0.000 0.000 3.225 6 T HA 0.062 4.412 4.350 -0.000 0.000 0.347 6 T C -0.562 174.138 174.700 -0.000 0.000 1.254 6 T CA -0.583 61.517 62.100 -0.000 0.000 0.950 6 T CB 0.510 69.378 68.868 -0.000 0.000 1.873 6 T HN 0.296 8.536 8.240 -0.000 0.000 0.563 7 V N 1.897 121.811 119.914 -0.000 0.000 2.604 7 V HA 0.245 4.365 4.120 -0.000 0.000 0.305 7 V C -0.911 175.183 176.094 -0.000 0.000 1.043 7 V CA -0.829 61.471 62.300 -0.000 0.000 0.888 7 V CB 2.474 34.297 31.823 -0.000 0.000 0.995 7 V HN -0.076 8.114 8.190 -0.000 0.000 0.429 8 L N 5.716 126.939 121.223 -0.000 0.000 2.312 8 L HA 0.282 4.622 4.340 -0.000 0.000 0.287 8 L C -0.374 176.496 176.870 -0.000 0.000 1.091 8 L CA -0.133 54.707 54.840 -0.000 0.000 0.846 8 L CB -0.364 41.694 42.059 -0.000 0.000 1.219 8 L HN 0.108 8.338 8.230 -0.000 0.000 0.439 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502