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 1osv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ENALLRYLLD KD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.014 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 N N 0.266 118.975 118.700 0.015 0.000 2.707 2 N HA -0.268 4.471 4.740 -0.001 0.000 0.253 2 N C 0.598 176.127 175.510 0.032 0.000 0.998 2 N CA 0.586 53.650 53.050 0.022 0.000 0.751 2 N CB -0.691 37.808 38.487 0.021 0.000 0.920 2 N HN 0.427 nan 8.380 nan 0.000 0.539 3 A N -0.441 122.395 122.820 0.028 0.000 1.933 3 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 3 A C 1.974 179.597 177.584 0.065 0.000 1.175 3 A CA 1.205 53.263 52.037 0.035 0.000 0.628 3 A CB -0.149 18.858 19.000 0.011 0.000 0.814 3 A HN 0.444 nan 8.150 nan 0.000 0.444 4 L N -1.283 119.976 121.223 0.060 0.000 2.027 4 L HA -0.129 4.210 4.340 -0.001 0.000 0.206 4 L C 2.556 179.510 176.870 0.140 0.000 1.074 4 L CA 1.074 55.976 54.840 0.103 0.000 0.745 4 L CB -0.665 41.434 42.059 0.066 0.000 0.898 4 L HN 0.437 nan 8.230 nan 0.000 0.433 5 L N 0.530 121.802 121.223 0.081 0.000 2.012 5 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 5 L C 2.786 179.690 176.870 0.058 0.000 1.073 5 L CA 1.787 56.662 54.840 0.058 0.000 0.748 5 L CB -0.679 41.401 42.059 0.035 0.000 0.891 5 L HN 0.144 nan 8.230 nan 0.000 0.431 6 R N -1.703 118.837 120.500 0.067 0.000 2.094 6 R HA -0.309 4.030 4.340 -0.001 0.000 0.239 6 R C 2.467 178.816 176.300 0.081 0.000 1.137 6 R CA 2.329 58.466 56.100 0.062 0.000 0.943 6 R CB -0.939 29.401 30.300 0.066 0.000 0.850 6 R HN 0.533 nan 8.270 nan 0.000 0.433 7 Y N 0.968 121.268 120.300 -0.000 0.000 2.241 7 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 7 Y C 1.678 177.578 175.900 -0.000 0.000 1.166 7 Y CA 1.712 59.812 58.100 -0.000 0.000 1.203 7 Y CB -0.141 38.319 38.460 -0.000 0.000 0.977 7 Y HN 0.129 nan 8.280 nan 0.000 0.529 8 L N -0.710 120.437 121.223 -0.126 0.000 2.395 8 L HA -0.089 4.250 4.340 -0.001 0.000 0.218 8 L C 2.051 178.828 176.870 -0.156 0.000 1.130 8 L CA 0.378 55.093 54.840 -0.208 0.000 0.826 8 L CB -0.254 41.772 42.059 -0.054 0.000 0.941 8 L HN 0.327 nan 8.230 nan 0.000 0.451 9 L N -1.045 120.120 121.223 -0.096 0.000 2.168 9 L HA 0.132 4.471 4.340 -0.001 0.000 0.203 9 L C 0.920 177.743 176.870 -0.078 0.000 1.078 9 L CA 1.229 56.029 54.840 -0.065 0.000 0.780 9 L CB -0.112 41.930 42.059 -0.029 0.000 0.939 9 L HN 0.080 nan 8.230 nan 0.000 0.451 10 D N 0.556 120.905 120.400 -0.085 0.000 2.433 10 D HA 0.063 4.702 4.640 -0.001 0.000 0.255 10 D C 0.025 176.240 176.300 -0.141 0.000 1.226 10 D CA -0.475 53.480 54.000 -0.074 0.000 1.015 10 D CB 0.229 41.010 40.800 -0.032 0.000 1.091 10 D HN -0.157 nan 8.370 nan 0.000 0.527 11 K N 1.253 121.586 120.400 -0.112 0.000 2.419 11 K HA -0.103 4.216 4.320 -0.001 0.000 0.258 11 K C 0.165 176.599 176.600 -0.276 0.000 1.089 11 K CA 0.599 56.803 56.287 -0.139 0.000 1.180 11 K CB -1.179 31.272 32.500 -0.082 0.000 0.778 11 K HN 0.603 nan 8.250 nan 0.000 0.492 12 D N 0.000 120.266 120.400 -0.224 0.000 6.856 12 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 12 D CA 0.000 53.840 54.000 -0.266 0.000 0.868 12 D CB 0.000 40.715 40.800 -0.141 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683