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 1ot7_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 0.014 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 N N 2.509 121.219 118.700 0.017 0.000 3.193 2 N HA 0.283 5.023 4.740 0.000 0.000 0.312 2 N C 1.084 176.613 175.510 0.032 0.000 1.261 2 N CA 0.601 53.664 53.050 0.022 0.000 1.208 2 N CB 0.620 39.119 38.487 0.021 0.000 1.471 2 N HN 0.632 nan 8.380 nan 0.000 0.548 3 A N 0.931 123.769 122.820 0.030 0.000 1.870 3 A HA -0.251 4.069 4.320 0.000 0.000 0.219 3 A C 2.038 179.664 177.584 0.071 0.000 1.224 3 A CA 1.379 53.441 52.037 0.041 0.000 0.650 3 A CB -0.886 18.126 19.000 0.020 0.000 0.836 3 A HN 0.563 nan 8.150 nan 0.000 0.454 4 L N -1.057 120.200 121.223 0.057 0.000 2.012 4 L HA -0.169 4.171 4.340 0.000 0.000 0.210 4 L C 2.443 179.385 176.870 0.119 0.000 1.073 4 L CA 1.537 56.430 54.840 0.088 0.000 0.748 4 L CB -0.208 41.880 42.059 0.050 0.000 0.891 4 L HN 0.441 nan 8.230 nan 0.000 0.431 5 L N 0.030 121.296 121.223 0.072 0.000 2.127 5 L HA -0.259 4.081 4.340 0.000 0.000 0.211 5 L C 2.674 179.575 176.870 0.052 0.000 1.089 5 L CA 1.681 56.554 54.840 0.054 0.000 0.757 5 L CB -1.020 41.059 42.059 0.033 0.000 0.899 5 L HN 0.433 nan 8.230 nan 0.000 0.434 6 R N -1.241 119.298 120.500 0.066 0.000 2.056 6 R HA -0.245 4.095 4.340 0.000 0.000 0.227 6 R C 2.342 178.675 176.300 0.054 0.000 1.149 6 R CA 1.719 57.850 56.100 0.052 0.000 0.937 6 R CB -0.767 29.569 30.300 0.060 0.000 0.835 6 R HN 0.285 nan 8.270 nan 0.000 0.430 7 Y N 1.262 121.562 120.300 -0.000 0.000 2.219 7 Y HA -0.249 4.301 4.550 -0.000 0.000 0.283 7 Y C 1.615 177.515 175.900 -0.000 0.000 1.191 7 Y CA 1.557 59.657 58.100 -0.000 0.000 1.199 7 Y CB -0.165 38.295 38.460 -0.000 0.000 0.972 7 Y HN 0.122 nan 8.280 nan 0.000 0.527 8 L N -0.573 120.613 121.223 -0.060 0.000 2.552 8 L HA -0.049 4.291 4.340 0.000 0.000 0.227 8 L C 1.807 178.594 176.870 -0.139 0.000 1.146 8 L CA 1.010 55.776 54.840 -0.125 0.000 0.858 8 L CB -0.378 41.686 42.059 0.008 0.000 0.969 8 L HN 0.336 nan 8.230 nan 0.000 0.451 9 L N -1.493 119.660 121.223 -0.117 0.000 2.467 9 L HA 0.095 4.435 4.340 0.000 0.000 0.213 9 L C 1.022 177.827 176.870 -0.108 0.000 1.053 9 L CA 0.282 55.070 54.840 -0.086 0.000 0.847 9 L CB 0.115 42.148 42.059 -0.043 0.000 1.075 9 L HN 0.125 nan 8.230 nan 0.000 0.479 10 D N -0.230 120.093 120.400 -0.128 0.000 2.328 10 D HA -0.017 4.623 4.640 0.000 0.000 0.221 10 D C 1.332 177.520 176.300 -0.187 0.000 1.072 10 D CA 0.174 54.106 54.000 -0.113 0.000 0.850 10 D CB 0.485 41.250 40.800 -0.058 0.000 0.922 10 D HN 0.196 nan 8.370 nan 0.000 0.516 11 K N 0.422 120.624 120.400 -0.330 0.000 1.993 11 K HA -0.055 4.265 4.320 0.000 0.000 0.222 11 K C 0.223 176.694 176.600 -0.215 0.000 1.021 11 K CA 0.999 57.012 56.287 -0.457 0.000 1.023 11 K CB 0.366 32.507 32.500 -0.598 0.000 0.799 11 K HN -0.029 nan 8.250 nan 0.000 0.444 12 D N 0.000 120.302 120.400 -0.163 0.000 6.856 12 D HA 0.000 4.640 4.640 0.000 0.000 0.175 12 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 12 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683