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 1y5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE RRWQWRMKKL G 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 R HA 0.000 4.457 4.340 0.195 0.000 0.208 1 R C 0.000 176.404 176.300 0.172 0.000 0.893 1 R CA 0.000 56.232 56.100 0.220 0.000 0.921 1 R CB 0.000 30.522 30.300 0.370 0.000 0.687 2 R N -0.332 120.203 120.500 0.058 0.000 2.241 2 R HA -0.112 4.200 4.340 -0.047 0.000 0.224 2 R C -0.761 175.579 176.300 0.067 0.000 1.101 2 R CA 1.787 57.832 56.100 -0.092 0.000 0.995 2 R CB 0.305 30.370 30.300 -0.391 0.000 0.870 2 R HN 0.138 8.421 8.270 0.021 0.000 0.463 3 W N -3.829 117.533 121.300 0.103 0.000 4.275 3 W HA 0.090 4.797 4.660 0.079 0.000 0.352 3 W C -2.667 173.948 176.519 0.160 0.000 3.340 3 W CA -0.751 56.663 57.345 0.115 0.000 1.254 3 W CB 0.124 29.649 29.460 0.109 0.000 1.964 3 W HN -0.825 7.643 8.180 0.591 0.066 0.443 4 Q N -0.260 119.696 119.800 0.259 0.000 2.855 4 Q HA 0.110 4.523 4.340 0.123 0.000 0.297 4 Q C -1.029 174.815 176.000 -0.261 0.000 0.740 4 Q CA -0.727 55.090 55.803 0.023 0.000 1.027 4 Q CB 0.110 28.851 28.738 0.006 0.000 1.482 4 Q HN -0.110 8.185 8.270 0.041 0.000 0.373 5 W N 0.748 121.600 121.300 -0.747 0.000 1.510 5 W HA -0.158 3.974 4.660 -0.879 0.000 0.347 5 W C -1.327 175.009 176.519 -0.306 0.000 1.686 5 W CA 0.989 57.896 57.345 -0.730 0.000 1.931 5 W CB -0.024 29.035 29.460 -0.667 0.000 1.532 5 W HN -0.324 7.825 8.180 -0.051 0.000 0.845 6 R N -3.823 116.497 120.500 -0.300 0.000 3.353 6 R HA -0.022 3.885 4.340 -0.720 0.000 0.123 6 R C -0.496 175.605 176.300 -0.332 0.000 0.773 6 R CA 0.231 56.053 56.100 -0.465 0.000 1.642 6 R CB 1.308 31.467 30.300 -0.234 0.000 1.666 6 R HN -0.272 8.115 8.270 0.196 0.000 0.485 7 M N -2.985 116.703 119.600 0.147 0.000 5.650 7 M HA 0.184 5.008 4.480 0.572 0.000 0.670 7 M C -1.987 174.493 176.300 0.300 0.000 2.410 7 M CA 0.114 55.595 55.300 0.302 0.000 0.292 7 M CB 0.121 32.777 32.600 0.093 0.000 1.452 7 M HN -0.515 7.888 8.290 0.189 0.000 0.712 8 K N 0.532 121.146 120.400 0.357 0.000 2.137 8 K HA -0.155 4.241 4.320 0.126 0.000 0.202 8 K C 0.722 177.406 176.600 0.140 0.000 1.052 8 K CA 1.791 58.187 56.287 0.182 0.000 0.961 8 K CB 0.288 32.863 32.500 0.125 0.000 0.741 8 K HN -0.100 8.499 8.250 0.582 0.000 0.452 9 K N -2.268 118.191 120.400 0.098 0.000 2.026 9 K HA -0.215 4.090 4.320 -0.024 0.000 0.208 9 K C 0.578 177.196 176.600 0.029 0.000 1.048 9 K CA 0.996 57.255 56.287 -0.046 0.000 0.929 9 K CB -0.358 31.926 32.500 -0.359 0.000 0.713 9 K HN -0.414 7.933 8.250 0.160 0.000 0.439 10 L N 0.602 121.899 121.223 0.123 0.000 2.490 10 L HA -0.171 4.219 4.340 0.083 0.000 0.274 10 L C -0.845 176.074 176.870 0.081 0.000 1.201 10 L CA 0.899 55.809 54.840 0.117 0.000 0.869 10 L CB 0.338 42.502 42.059 0.174 0.000 1.123 10 L HN -0.663 7.709 8.230 0.236 0.000 0.484 11 G N 0.000 108.833 108.800 0.055 0.000 0.000 11 G HA2 0.000 nan 3.960 nan 0.000 0.000 11 G HA3 0.000 3.983 3.960 0.038 0.000 0.000 11 G CA 0.000 45.125 45.100 0.042 0.000 0.000 11 G HN 0.000 8.320 8.290 0.051 0.000 0.000