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 1mqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE CXFXLPGGGG VCXLXXECI 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 C HA 0.000 4.383 4.460 -0.128 0.000 0.325 1 C C 0.000 174.916 174.990 -0.123 0.000 1.270 1 C CA 0.000 58.939 59.018 -0.132 0.000 1.963 1 C CB 0.000 27.605 27.740 -0.226 0.000 2.134 6 P HA 0.321 4.771 4.420 0.051 0.000 0.344 6 P C -1.210 176.110 177.300 0.033 0.000 1.282 6 P CA -0.638 62.494 63.100 0.052 0.000 0.769 6 P CB 1.227 32.969 31.700 0.071 0.000 1.561 7 G N -0.827 107.991 108.800 0.030 0.000 2.880 7 G HA2 0.010 3.981 3.960 0.018 0.000 0.303 7 G HA3 0.010 3.980 3.960 0.018 0.000 0.303 7 G C -1.380 173.532 174.900 0.019 0.000 2.853 7 G CA 0.831 45.943 45.100 0.021 0.000 0.748 7 G HN 0.054 8.365 8.290 0.035 0.000 0.349 8 G N 1.264 110.075 108.800 0.018 0.000 3.326 8 G HA2 -0.101 3.866 3.960 0.013 0.000 0.138 8 G HA3 -0.101 3.869 3.960 0.018 0.000 0.138 8 G C -0.786 174.121 174.900 0.013 0.000 1.172 8 G CA 0.418 45.528 45.100 0.015 0.000 1.485 8 G HN -0.051 8.250 8.290 0.017 0.000 0.725 9 G N 0.010 108.818 108.800 0.014 0.000 2.768 9 G HA2 0.500 4.465 3.960 0.008 0.000 0.201 9 G HA3 0.500 4.466 3.960 0.011 0.000 0.201 9 G C 0.484 175.389 174.900 0.009 0.000 1.089 9 G CA 1.173 46.279 45.100 0.011 0.000 0.787 9 G HN 0.773 9.074 8.290 0.018 0.000 0.547 10 G N -0.197 108.611 108.800 0.013 0.000 2.600 10 G HA2 0.287 4.248 3.960 0.001 0.000 0.303 10 G HA3 0.287 4.251 3.960 0.007 0.000 0.303 10 G C -1.823 173.082 174.900 0.008 0.000 1.253 10 G CA -0.414 44.690 45.100 0.007 0.000 0.974 10 G HN -0.530 7.771 8.290 0.019 0.000 0.483 11 V N -1.446 118.464 119.914 -0.006 0.000 2.919 11 V HA 0.252 4.376 4.120 0.006 0.000 0.316 11 V C 0.852 176.920 176.094 -0.043 0.000 1.077 11 V CA -1.094 61.199 62.300 -0.011 0.000 0.977 11 V CB 3.460 35.275 31.823 -0.014 0.000 1.039 11 V HN -0.029 8.153 8.190 -0.014 0.000 0.441 18 C N -0.552 118.712 119.300 -0.059 0.000 3.566 18 C HA 0.300 4.719 4.460 -0.068 0.000 0.156 18 C C 0.636 175.578 174.990 -0.081 0.000 2.372 18 C CA 0.418 59.387 59.018 -0.081 0.000 1.111 18 C CB 0.581 28.247 27.740 -0.124 0.000 1.685 18 C HN 0.293 8.488 8.230 -0.059 0.000 0.631 19 I N 0.000 120.504 120.570 -0.109 0.000 2.984 19 I HA 0.000 4.137 4.170 -0.055 0.000 0.288 19 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 19 I CB 0.000 37.917 38.000 -0.139 0.000 1.214 19 I HN 0.000 8.123 8.210 -0.145 0.000 0.494