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 1mxp_7_A DATA FIRST_RESID 1 DATA SEQUENCE GccSYPPcFA TNPDc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 1 G C 0.000 174.936 174.900 0.059 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 c N 0.042 118.701 118.600 0.098 0.000 2.659 2 c HA -0.108 4.647 4.570 0.194 -0.068 0.289 2 c C 0.406 174.603 174.090 0.178 0.000 1.227 2 c CA -0.470 55.979 56.329 0.200 0.000 1.770 2 c CB -1.045 41.628 42.510 0.272 0.000 2.066 2 c HN 0.059 8.341 8.230 0.085 0.000 0.447 3 c N 0.381 119.071 118.600 0.150 0.000 2.493 3 c HA 0.150 4.691 4.570 -0.048 0.000 0.326 3 c C 0.328 174.415 174.090 -0.006 0.000 1.200 3 c CA -0.812 55.521 56.329 0.006 0.000 1.739 3 c CB 1.761 44.224 42.510 -0.079 0.000 2.300 3 c HN 0.162 8.511 8.230 0.198 0.000 0.500 4 S N 2.220 117.880 115.700 -0.066 0.000 2.345 4 S HA -0.124 4.245 4.470 -0.168 0.000 0.220 4 S C 0.037 174.464 174.600 -0.288 0.000 1.031 4 S CA 2.258 60.324 58.200 -0.224 0.000 0.996 4 S CB 0.175 63.139 63.200 -0.393 0.000 0.882 4 S HN 0.257 8.541 8.310 -0.044 0.000 0.445 5 Y N 1.468 121.752 120.300 -0.027 0.000 2.314 5 Y HA 0.036 4.580 4.550 -0.011 0.000 0.334 5 Y C -1.633 174.266 175.900 -0.001 0.000 1.266 5 Y CA -1.873 56.217 58.100 -0.017 0.000 1.391 5 Y CB -0.538 37.905 38.460 -0.030 0.000 1.306 5 Y HN -0.236 8.093 8.280 0.081 0.000 0.558 6 P HA 0.015 4.487 4.420 0.087 0.000 0.213 6 P C -1.924 175.441 177.300 0.107 0.000 1.170 6 P CA 0.645 63.808 63.100 0.106 0.000 0.898 6 P CB -1.017 30.732 31.700 0.082 0.000 0.787 7 P HA 0.027 4.484 4.420 0.062 0.000 0.268 7 P C -1.105 176.229 177.300 0.057 0.000 1.282 7 P CA -0.140 62.997 63.100 0.061 0.000 0.880 7 P CB -0.855 30.858 31.700 0.023 0.000 0.971 8 c N 2.011 120.662 118.600 0.085 0.000 3.275 8 c HA 0.255 4.813 4.570 -0.019 0.000 0.373 8 c C -0.557 173.666 174.090 0.221 0.000 1.934 8 c CA -1.890 54.483 56.329 0.074 0.000 1.228 8 c CB 3.059 45.608 42.510 0.065 0.000 2.317 8 c HN -0.197 8.096 8.230 0.105 0.000 0.437 9 F N 1.011 120.975 119.950 0.024 0.000 2.650 9 F HA 0.106 4.640 4.527 0.013 0.000 0.338 9 F C -0.035 175.774 175.800 0.015 0.000 1.311 9 F CA -3.711 54.299 58.000 0.016 0.000 1.106 9 F CB -2.468 36.541 39.000 0.016 0.000 1.500 9 F HN 0.320 8.663 8.300 0.072 0.000 0.670 10 A N 1.744 124.679 122.820 0.192 0.000 2.148 10 A HA -0.281 4.090 4.320 0.085 0.000 0.222 10 A C 0.452 178.023 177.584 -0.022 0.000 1.161 10 A CA 1.745 53.825 52.037 0.072 0.000 0.662 10 A CB -0.184 18.852 19.000 0.059 0.000 0.799 10 A HN 0.047 8.281 8.150 0.184 0.027 0.466 11 T N -1.799 112.728 114.554 -0.046 0.000 3.198 11 T HA 0.031 4.311 4.350 -0.117 0.000 0.352 11 T C -1.586 173.023 174.700 -0.152 0.000 1.197 11 T CA -0.298 61.746 62.100 -0.094 0.000 1.427 11 T CB -0.283 68.563 68.868 -0.036 0.000 0.983 11 T HN -0.678 7.505 8.240 0.011 0.064 0.560 12 N N 6.577 125.082 118.700 -0.325 0.000 2.310 12 N HA 0.385 5.011 4.740 -0.189 0.000 0.292 12 N C -1.520 173.797 175.510 -0.322 0.000 1.049 12 N CA -2.565 50.260 53.050 -0.376 0.000 0.849 12 N CB 2.607 40.606 38.487 -0.814 0.000 1.532 12 N HN -0.109 8.043 8.380 -0.381 0.000 0.479 13 P HA -0.136 4.215 4.420 -0.115 0.000 0.215 13 P C 0.221 177.453 177.300 -0.113 0.000 1.157 13 P CA 1.278 64.308 63.100 -0.116 0.000 0.859 13 P CB 0.351 32.013 31.700 -0.063 0.000 0.786 14 D N -0.727 119.620 120.400 -0.088 0.000 2.845 14 D HA 0.011 4.636 4.640 -0.025 0.000 0.235 14 D C -0.468 175.812 176.300 -0.033 0.000 1.158 14 D CA -1.030 52.953 54.000 -0.029 0.000 0.990 14 D CB -1.021 39.795 40.800 0.028 0.000 1.094 14 D HN 0.202 8.526 8.370 -0.077 0.000 0.486 15 c N 0.000 118.509 118.600 -0.152 0.000 0.000 15 c HA 0.000 4.207 4.570 -0.606 0.000 0.000 15 c CA 0.000 56.214 56.329 -0.192 0.000 0.000 15 c CB 0.000 42.379 42.510 -0.219 0.000 0.000 15 c HN 0.000 8.059 8.230 -0.156 0.078 0.000