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_P 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 1.884 121.484 119.600 -0.000 0.000 2.243 2 M HA 0.758 5.238 4.480 -0.000 0.000 0.341 2 M C 0.055 176.355 176.300 -0.000 0.000 1.130 2 M CA 0.742 56.042 55.300 -0.000 0.000 1.162 2 M CB 1.441 34.041 32.600 -0.000 0.000 1.497 2 M HN 1.505 9.795 8.290 -0.000 0.000 0.456 3 A N 2.555 125.375 122.820 -0.000 0.000 2.587 3 A HA 0.078 4.398 4.320 -0.000 0.000 0.235 3 A C -0.960 176.624 177.584 -0.000 0.000 1.044 3 A CA -0.565 51.472 52.037 -0.000 0.000 0.754 3 A CB -0.851 18.149 19.000 -0.000 0.000 0.968 3 A HN 0.840 8.990 8.150 -0.000 0.000 0.509 4 P HA -0.058 4.362 4.420 -0.000 0.000 0.233 4 P C -0.368 176.932 177.300 -0.000 0.000 1.167 4 P CA 0.666 63.766 63.100 -0.000 0.000 0.770 4 P CB 0.521 32.221 31.700 -0.000 0.000 0.837 5 R N -1.590 118.910 120.500 -0.000 0.000 2.564 5 R HA 0.216 4.556 4.340 -0.000 0.000 0.284 5 R C -0.839 175.461 176.300 -0.000 0.000 1.031 5 R CA -0.275 55.825 56.100 -0.000 0.000 0.904 5 R CB 1.936 32.236 30.300 -0.000 0.000 1.199 5 R HN -0.607 7.605 8.270 -0.000 0.057 0.443 6 T N 1.895 116.449 114.554 -0.000 0.000 2.892 6 T HA 0.241 4.591 4.350 -0.000 0.000 0.280 6 T C -0.690 174.010 174.700 -0.000 0.000 1.004 6 T CA -0.849 61.251 62.100 -0.000 0.000 0.950 6 T CB 0.762 69.630 68.868 -0.000 0.000 1.309 6 T HN 0.240 8.480 8.240 -0.000 0.000 0.592 7 V N 2.465 122.379 119.914 -0.000 0.000 2.483 7 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 7 V C -0.642 175.452 176.094 -0.000 0.000 1.035 7 V CA -1.030 61.270 62.300 -0.000 0.000 0.896 7 V CB 1.473 33.296 31.823 -0.000 0.000 0.986 7 V HN -0.025 8.165 8.190 -0.000 0.000 0.447 8 L N 5.814 127.037 121.223 -0.000 0.000 2.268 8 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 8 L C -0.581 176.289 176.870 -0.000 0.000 1.064 8 L CA -0.256 54.584 54.840 -0.000 0.000 0.824 8 L CB -1.019 41.040 42.059 -0.000 0.000 1.202 8 L HN 0.173 8.403 8.230 -0.000 0.000 0.433 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