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_D 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 0.000 176.608 176.600 0.013 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 N N 2.544 121.254 118.700 0.017 0.000 3.298 2 N HA 0.356 5.096 4.740 0.000 0.000 0.292 2 N C 0.935 176.464 175.510 0.032 0.000 1.271 2 N CA 0.441 53.504 53.050 0.021 0.000 1.184 2 N CB 1.110 39.609 38.487 0.021 0.000 1.452 2 N HN 0.621 nan 8.380 nan 0.000 0.534 3 A N 0.741 123.578 122.820 0.028 0.000 1.927 3 A HA -0.213 4.107 4.320 0.000 0.000 0.220 3 A C 1.939 179.562 177.584 0.064 0.000 1.185 3 A CA 1.246 53.304 52.037 0.036 0.000 0.639 3 A CB -0.563 18.445 19.000 0.014 0.000 0.820 3 A HN 0.599 nan 8.150 nan 0.000 0.451 4 L N -1.225 120.033 121.223 0.058 0.000 2.109 4 L HA -0.056 4.284 4.340 0.000 0.000 0.207 4 L C 2.340 179.285 176.870 0.126 0.000 1.086 4 L CA 0.860 55.757 54.840 0.094 0.000 0.760 4 L CB -0.138 41.957 42.059 0.059 0.000 0.910 4 L HN 0.368 nan 8.230 nan 0.000 0.437 5 L N 0.187 121.455 121.223 0.076 0.000 2.027 5 L HA -0.218 4.122 4.340 0.000 0.000 0.206 5 L C 2.710 179.612 176.870 0.055 0.000 1.074 5 L CA 1.644 56.517 54.840 0.055 0.000 0.745 5 L CB -1.033 41.046 42.059 0.033 0.000 0.898 5 L HN 0.392 nan 8.230 nan 0.000 0.433 6 R N -1.257 119.282 120.500 0.065 0.000 2.083 6 R HA -0.270 4.070 4.340 0.000 0.000 0.237 6 R C 2.352 178.697 176.300 0.074 0.000 1.137 6 R CA 2.109 58.243 56.100 0.057 0.000 0.951 6 R CB -0.672 29.665 30.300 0.061 0.000 0.851 6 R HN 0.362 nan 8.270 nan 0.000 0.434 7 Y N 1.225 121.525 120.300 -0.000 0.000 2.114 7 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 7 Y C 1.868 177.768 175.900 -0.000 0.000 1.165 7 Y CA 1.598 59.698 58.100 -0.000 0.000 1.148 7 Y CB -0.509 37.951 38.460 -0.000 0.000 0.972 7 Y HN 0.038 nan 8.280 nan 0.000 0.504 8 L N -0.071 121.065 121.223 -0.146 0.000 2.261 8 L HA -0.206 4.134 4.340 0.000 0.000 0.216 8 L C 2.284 179.043 176.870 -0.184 0.000 1.114 8 L CA 1.419 56.124 54.840 -0.224 0.000 0.777 8 L CB -0.921 41.108 42.059 -0.049 0.000 0.910 8 L HN 0.369 nan 8.230 nan 0.000 0.440 9 L N -1.359 119.795 121.223 -0.116 0.000 2.202 9 L HA -0.043 4.297 4.340 0.000 0.000 0.205 9 L C 1.490 178.305 176.870 -0.092 0.000 1.083 9 L CA 0.597 55.388 54.840 -0.081 0.000 0.790 9 L CB -0.166 41.871 42.059 -0.036 0.000 0.942 9 L HN 0.184 nan 8.230 nan 0.000 0.452 10 D N -0.730 119.611 120.400 -0.097 0.000 2.350 10 D HA -0.049 4.592 4.640 0.000 0.000 0.213 10 D C 1.634 177.863 176.300 -0.119 0.000 1.031 10 D CA 0.171 54.127 54.000 -0.073 0.000 0.861 10 D CB 0.283 41.072 40.800 -0.019 0.000 0.926 10 D HN 0.127 nan 8.370 nan 0.000 0.520 11 K N 0.181 120.422 120.400 -0.265 0.000 1.980 11 K HA -0.132 4.188 4.320 0.000 0.000 0.231 11 K C 0.067 176.566 176.600 -0.169 0.000 1.018 11 K CA 1.551 57.617 56.287 -0.368 0.000 1.063 11 K CB 0.273 32.390 32.500 -0.638 0.000 0.731 11 K HN 0.016 nan 8.250 nan 0.000 0.456 12 D N 0.000 120.311 120.400 -0.148 0.000 6.856 12 D HA 0.000 4.640 4.640 0.000 0.000 0.175 12 D CA 0.000 53.952 54.000 -0.080 0.000 0.868 12 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683