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 2xqn_1_A DATA FIRST_RESID 28 DATA SEQUENCE LQTASLRDGP AKRAVWVRHT SS 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.870 176.870 0.000 0.000 1.165 28 L CA 0.000 54.840 54.840 0.000 0.000 0.813 28 L CB 0.000 42.059 42.059 0.000 0.000 0.961 29 Q N -0.418 119.382 119.800 0.000 0.000 2.171 29 Q HA 0.852 5.192 4.340 0.000 0.000 0.217 29 Q C -0.669 175.331 176.000 0.000 0.000 0.995 29 Q CA -0.555 55.248 55.803 0.000 0.000 0.979 29 Q CB 1.194 29.932 28.738 0.000 0.000 1.152 29 Q HN 0.718 nan 8.270 nan 0.000 0.525 30 T N 0.511 115.065 114.554 0.000 0.000 2.829 30 T HA 0.667 5.017 4.350 0.000 0.000 0.280 30 T C -0.835 173.865 174.700 0.000 0.000 0.999 30 T CA -0.750 61.351 62.100 0.000 0.000 0.983 30 T CB 1.257 70.125 68.868 0.000 0.000 0.968 30 T HN 0.625 nan 8.240 nan 0.000 0.446 31 A N 2.644 125.464 122.820 0.000 0.000 2.484 31 A HA 0.493 4.813 4.320 0.000 0.000 0.268 31 A C 0.542 178.126 177.584 0.000 0.000 1.114 31 A CA -0.159 51.879 52.037 0.000 0.000 0.780 31 A CB -0.010 18.990 19.000 0.000 0.000 1.061 31 A HN 0.623 nan 8.150 nan 0.000 0.505 32 S N 3.339 119.040 115.700 0.000 0.000 2.566 32 S HA 0.452 4.922 4.470 0.000 0.000 0.324 32 S C -0.234 174.367 174.600 0.000 0.000 1.081 32 S CA -0.581 57.619 58.200 0.000 0.000 1.105 32 S CB -0.011 63.189 63.200 0.000 0.000 0.981 32 S HN 0.618 nan 8.310 nan 0.000 0.464 33 L N 5.663 126.887 121.223 0.000 0.000 2.562 33 L HA 0.234 4.574 4.340 0.000 0.000 0.271 33 L C 0.965 177.835 176.870 0.001 0.000 1.167 33 L CA 0.034 54.874 54.840 0.001 0.000 0.917 33 L CB 0.123 42.182 42.059 0.001 0.000 1.187 33 L HN 0.591 nan 8.230 nan 0.000 0.482 34 R N 3.162 123.662 120.500 0.000 0.000 2.500 34 R HA 0.233 4.573 4.340 0.000 0.000 0.277 34 R C -0.701 175.599 176.300 0.001 0.000 1.026 34 R CA -0.877 55.224 56.100 0.000 0.000 1.058 34 R CB 1.202 31.502 30.300 0.000 0.000 1.078 34 R HN 0.453 nan 8.270 nan 0.000 0.509 35 D N 1.445 121.846 120.400 0.001 0.000 2.339 35 D HA 0.176 4.816 4.640 0.000 0.000 0.245 35 D C 0.104 176.404 176.300 0.001 0.000 1.115 35 D CA 0.204 54.205 54.000 0.001 0.000 0.917 35 D CB 1.201 42.002 40.800 0.001 0.000 1.192 35 D HN 0.712 nan 8.370 nan 0.000 0.428 36 G N 1.044 109.845 108.800 0.001 0.000 2.554 36 G HA2 0.178 4.138 3.960 0.000 0.000 0.238 36 G HA3 0.178 4.138 3.960 0.000 0.000 0.238 36 G C -1.221 173.679 174.900 0.000 0.000 1.259 36 G CA -0.768 44.333 45.100 0.001 0.000 0.843 36 G HN 0.376 nan 8.290 nan 0.000 0.582 37 P HA 0.138 nan 4.420 nan 0.000 0.241 37 P C 0.841 178.141 177.300 -0.001 0.000 1.191 37 P CA 0.405 63.504 63.100 -0.001 0.000 0.771 37 P CB 0.166 31.865 31.700 -0.002 0.000 0.929 38 A N 0.919 123.739 122.820 -0.000 0.000 2.483 38 A HA 0.276 4.596 4.320 0.000 0.000 0.238 38 A C 0.443 178.027 177.584 0.001 0.000 1.070 38 A CA 0.423 52.460 52.037 0.000 0.000 0.770 38 A CB 0.117 19.118 19.000 0.002 0.000 1.008 38 A HN 0.090 nan 8.150 nan 0.000 0.497 39 K N 0.295 120.695 120.400 0.001 0.000 2.466 39 K HA 0.498 4.818 4.320 0.000 0.000 0.260 39 K C -0.695 175.908 176.600 0.005 0.000 1.011 39 K CA -0.890 55.399 56.287 0.003 0.000 0.871 39 K CB 2.496 34.996 32.500 0.000 0.000 1.404 39 K HN 0.736 nan 8.250 nan 0.000 0.450 40 R N 0.567 121.072 120.500 0.009 0.000 2.393 40 R HA 0.427 4.767 4.340 0.000 0.000 0.310 40 R C -0.966 175.341 176.300 0.012 0.000 0.968 40 R CA -0.365 55.744 56.100 0.014 0.000 0.867 40 R CB 1.445 31.759 30.300 0.023 0.000 1.124 40 R HN 0.747 nan 8.270 nan 0.000 0.450 41 A N 4.479 127.304 122.820 0.007 0.000 2.395 41 A HA 0.242 4.562 4.320 0.000 0.000 0.286 41 A C -0.204 177.397 177.584 0.028 0.000 1.193 41 A CA -0.441 51.595 52.037 -0.002 0.000 0.852 41 A CB 0.433 19.412 19.000 -0.034 0.000 1.118 41 A HN 0.513 nan 8.150 nan 0.000 0.524 42 V N 4.246 124.182 119.914 0.037 0.000 2.508 42 V HA 0.035 4.155 4.120 0.000 0.000 0.281 42 V C 0.084 176.258 176.094 0.133 0.000 1.041 42 V CA -0.327 62.020 62.300 0.079 0.000 1.016 42 V CB 0.712 32.567 31.823 0.055 0.000 0.984 42 V HN 0.881 nan 8.190 nan 0.000 0.478 43 W N 6.517 127.802 121.300 -0.025 0.000 2.433 43 W HA 0.408 5.068 4.660 -0.000 0.000 0.331 43 W C -0.474 176.017 176.519 -0.046 0.000 1.110 43 W CA -0.920 56.408 57.345 -0.029 0.000 1.450 43 W CB 0.767 30.214 29.460 -0.023 0.000 1.348 43 W HN 0.342 nan 8.180 nan 0.000 0.415 44 V N 8.668 128.779 119.914 0.327 0.000 2.455 44 V HA 0.390 4.510 4.120 0.000 0.000 0.273 44 V C 0.254 176.420 176.094 0.121 0.000 1.045 44 V CA -0.093 62.281 62.300 0.123 0.000 0.976 44 V CB 0.403 32.250 31.823 0.040 0.000 0.993 44 V HN 0.454 nan 8.190 nan 0.000 0.475 45 R N 3.732 124.174 120.500 -0.097 0.000 2.633 45 R HA 0.415 4.755 4.340 0.000 0.000 0.256 45 R C -1.188 174.966 176.300 -0.243 0.000 1.131 45 R CA -0.827 55.175 56.100 -0.164 0.000 0.994 45 R CB 1.045 31.188 30.300 -0.262 0.000 1.261 45 R HN 0.647 nan 8.270 nan 0.000 0.446 46 H N 1.409 120.455 119.070 -0.040 0.000 2.603 46 H HA 0.189 4.745 4.556 0.000 0.000 0.370 46 H C 0.030 175.317 175.328 -0.068 0.000 1.225 46 H CA 0.092 56.116 56.048 -0.041 0.000 1.410 46 H CB 1.214 30.964 29.762 -0.020 0.000 1.495 46 H HN 0.530 nan 8.280 nan 0.000 0.602 47 T N 1.280 115.877 114.554 0.073 0.000 2.889 47 T HA 0.126 4.476 4.350 0.000 0.000 0.291 47 T C 0.692 175.401 174.700 0.015 0.000 0.995 47 T CA -0.525 61.580 62.100 0.008 0.000 1.092 47 T CB 0.942 69.812 68.868 0.004 0.000 0.954 47 T HN 0.408 nan 8.240 nan 0.000 0.506 48 S N 1.791 117.484 115.700 -0.011 0.000 2.600 48 S HA 0.346 4.816 4.470 0.000 0.000 0.265 48 S C 0.942 175.536 174.600 -0.011 0.000 1.325 48 S CA -0.777 57.416 58.200 -0.010 0.000 1.002 48 S CB 0.505 63.694 63.200 -0.019 0.000 0.921 48 S HN 0.885 nan 8.310 nan 0.000 0.554 49 S N 0.000 115.693 115.700 -0.012 0.000 2.498 49 S HA 0.000 4.470 4.470 0.000 0.000 0.327 49 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 49 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 49 S HN 0.000 nan 8.310 nan 0.000 0.517