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 2o8z_4_A DATA FIRST_RESID 30 DATA SEQUENCE EAHKNRKLME II 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 30 E HA 0.000 4.368 4.350 0.030 0.000 0.291 30 E C 0.000 176.628 176.600 0.046 0.000 1.382 30 E CA 0.000 56.417 56.400 0.029 0.000 0.976 30 E CB 0.000 29.712 29.700 0.020 0.000 0.812 31 A N 1.216 124.062 122.820 0.044 0.000 2.032 31 A HA -0.210 4.121 4.320 0.019 0.000 0.221 31 A C 1.577 179.188 177.584 0.045 0.000 1.165 31 A CA 2.348 54.406 52.037 0.035 0.000 0.645 31 A CB -0.976 18.039 19.000 0.024 0.000 0.807 31 A HN 0.224 8.397 8.150 0.039 0.000 0.453 32 H N -0.282 118.788 119.070 -0.000 0.000 2.326 32 H HA -0.240 4.316 4.556 -0.000 0.000 0.301 32 H C 2.623 177.951 175.328 -0.000 0.000 1.081 32 H CA 3.679 59.727 56.048 -0.000 0.000 1.334 32 H CB 0.187 29.949 29.762 -0.000 0.000 1.385 32 H HN 0.189 8.576 8.280 0.178 0.000 0.504 33 K N -2.049 118.440 120.400 0.148 0.000 2.057 33 K HA -0.351 4.038 4.320 0.114 0.000 0.207 33 K C 1.254 177.878 176.600 0.040 0.000 1.049 33 K CA 2.807 59.146 56.287 0.087 0.000 0.931 33 K CB -0.525 32.008 32.500 0.055 0.000 0.714 33 K HN -0.276 8.057 8.250 0.138 0.000 0.440 34 N N -1.940 116.774 118.700 0.023 0.000 2.058 34 N HA -0.283 4.456 4.740 -0.001 0.000 0.191 34 N C 2.153 177.643 175.510 -0.032 0.000 1.037 34 N CA 3.227 56.276 53.050 -0.001 0.000 0.848 34 N CB 0.105 38.591 38.487 -0.001 0.000 1.021 34 N HN -0.378 8.162 8.380 0.028 -0.143 0.422 35 R N -1.252 119.207 120.500 -0.069 0.000 2.152 35 R HA -0.285 4.016 4.340 -0.065 0.000 0.232 35 R C 1.719 177.942 176.300 -0.128 0.000 1.117 35 R CA 2.243 58.282 56.100 -0.101 0.000 0.981 35 R CB -0.331 29.917 30.300 -0.087 0.000 0.870 35 R HN 0.454 8.562 8.270 -0.062 0.124 0.451 36 K N -0.619 119.682 120.400 -0.165 0.000 2.020 36 K HA -0.361 3.890 4.320 -0.114 0.000 0.212 36 K C 2.201 178.775 176.600 -0.044 0.000 1.050 36 K CA 2.974 59.202 56.287 -0.098 0.000 0.929 36 K CB -0.486 31.991 32.500 -0.038 0.000 0.714 36 K HN -0.421 7.697 8.250 -0.220 0.000 0.443 37 L N -4.006 117.201 121.223 -0.026 0.000 2.049 37 L HA -0.183 4.154 4.340 -0.004 0.000 0.203 37 L C 2.188 179.053 176.870 -0.008 0.000 1.074 37 L CA 2.886 57.721 54.840 -0.009 0.000 0.749 37 L CB -0.837 41.222 42.059 -0.001 0.000 0.907 37 L HN -0.093 8.020 8.230 -0.027 0.101 0.439 38 M N 0.603 120.197 119.600 -0.009 0.000 2.191 38 M HA -0.206 4.270 4.480 -0.006 0.000 0.262 38 M C 1.455 177.749 176.300 -0.011 0.000 1.083 38 M CA 2.363 57.658 55.300 -0.008 0.000 1.154 38 M CB -0.130 32.466 32.600 -0.007 0.000 1.344 38 M HN -0.239 8.044 8.290 -0.010 0.000 0.431 39 E N -1.818 118.373 120.200 -0.015 0.000 2.051 39 E HA -0.179 4.164 4.350 -0.013 0.000 0.189 39 E C 1.479 178.067 176.600 -0.020 0.000 0.979 39 E CA 1.603 57.993 56.400 -0.016 0.000 0.803 39 E CB -0.588 29.102 29.700 -0.016 0.000 0.761 39 E HN 0.144 8.494 8.360 -0.017 0.000 0.451 40 I N -0.890 119.663 120.570 -0.028 0.000 2.333 40 I HA -0.179 3.974 4.170 -0.028 0.000 0.246 40 I C 1.552 177.655 176.117 -0.024 0.000 1.106 40 I CA 0.764 62.044 61.300 -0.032 0.000 1.411 40 I CB 0.074 38.043 38.000 -0.053 0.000 1.082 40 I HN -0.555 7.636 8.210 -0.032 0.000 0.420 41 I N 0.000 120.558 120.570 -0.019 0.000 2.984 41 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 41 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 41 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 41 I HN 0.000 8.197 8.210 -0.021 0.000 0.494