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 2hnt_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 2.344 111.153 108.800 0.015 0.000 2.199 2 G HA2 -0.174 3.788 3.960 0.002 0.000 0.254 2 G HA3 -0.174 3.788 3.960 0.002 0.000 0.254 2 G C -0.185 174.729 174.900 0.024 0.000 0.982 2 G CA 0.490 45.599 45.100 0.015 0.000 0.632 2 G HN 1.294 nan 8.290 nan 0.000 0.529 3 L N 0.440 121.680 121.223 0.030 0.000 2.375 3 L HA 0.655 4.996 4.340 0.002 0.000 0.271 3 L C 0.875 177.782 176.870 0.061 0.000 1.107 3 L CA -0.781 54.084 54.840 0.042 0.000 0.806 3 L CB 1.423 43.501 42.059 0.032 0.000 1.146 3 L HN 0.272 nan 8.230 nan 0.000 0.447 4 R N 4.187 124.744 120.500 0.095 0.000 2.435 4 R HA 0.312 4.654 4.340 0.002 0.000 0.308 4 R C -2.181 174.190 176.300 0.118 0.000 0.975 4 R CA -1.532 54.649 56.100 0.135 0.000 0.867 4 R CB 1.863 32.272 30.300 0.181 0.000 1.171 4 R HN 0.230 nan 8.270 nan 0.000 0.470 5 P HA -0.227 nan 4.420 nan 0.000 0.222 5 P C 0.745 178.012 177.300 -0.054 0.000 1.157 5 P CA 1.314 64.418 63.100 0.005 0.000 0.905 5 P CB 0.208 31.908 31.700 -0.001 0.000 0.792 6 L N -3.651 117.500 121.223 -0.119 0.000 2.627 6 L HA 0.144 4.486 4.340 0.002 0.000 0.232 6 L C 1.189 177.613 176.870 -0.743 0.000 1.150 6 L CA 1.089 55.683 54.840 -0.409 0.000 0.917 6 L CB -0.628 41.133 42.059 -0.497 0.000 1.104 6 L HN -0.098 nan 8.230 nan 0.000 0.445 7 F N -2.569 117.381 119.950 -0.000 0.000 1.811 7 F HA 0.110 4.637 4.527 -0.000 0.000 0.232 7 F C 1.963 177.763 175.800 -0.000 0.000 1.232 7 F CA -0.270 57.730 58.000 -0.000 0.000 1.312 7 F CB 0.002 39.002 39.000 -0.000 0.000 1.880 7 F HN -0.266 nan 8.300 nan 0.000 0.287 8 E N 0.909 121.245 120.200 0.227 0.000 2.268 8 E HA -0.074 4.278 4.350 0.002 0.000 0.195 8 E C 1.713 178.355 176.600 0.070 0.000 0.995 8 E CA 0.943 57.413 56.400 0.117 0.000 0.836 8 E CB -0.005 29.747 29.700 0.087 0.000 0.763 8 E HN 0.107 nan 8.360 nan 0.000 0.491 9 K N 0.154 120.589 120.400 0.058 0.000 2.211 9 K HA 0.069 4.390 4.320 0.002 0.000 0.201 9 K C 0.983 177.591 176.600 0.013 0.000 1.052 9 K CA 0.578 56.881 56.287 0.027 0.000 0.973 9 K CB 0.198 32.708 32.500 0.016 0.000 0.766 9 K HN 0.008 nan 8.250 nan 0.000 0.466 10 K N 1.782 122.185 120.400 0.005 0.000 2.745 10 K HA 0.119 4.441 4.320 0.002 0.000 0.223 10 K C -0.512 176.095 176.600 0.012 0.000 1.057 10 K CA -0.065 56.216 56.287 -0.010 0.000 1.217 10 K CB 0.062 32.533 32.500 -0.048 0.000 0.993 10 K HN -0.067 nan 8.250 nan 0.000 0.478 11 S N 1.288 117.005 115.700 0.027 0.000 3.231 11 S HA -0.186 4.285 4.470 0.002 0.000 0.334 11 S C -0.302 174.329 174.600 0.051 0.000 0.910 11 S CA 0.547 58.769 58.200 0.037 0.000 1.342 11 S CB -0.816 62.399 63.200 0.024 0.000 0.950 11 S HN 0.381 nan 8.310 nan 0.000 0.526 12 L N 0.686 121.963 121.223 0.090 0.000 2.303 12 L HA 0.687 5.029 4.340 0.002 0.000 0.256 12 L C 0.146 177.138 176.870 0.205 0.000 1.034 12 L CA -0.720 54.203 54.840 0.137 0.000 0.832 12 L CB 2.068 44.190 42.059 0.105 0.000 1.403 12 L HN 0.365 nan 8.230 nan 0.000 0.419 13 E N -0.446 119.889 120.200 0.224 0.000 2.456 13 E HA 0.508 4.859 4.350 0.002 0.000 0.276 13 E C -1.985 174.681 176.600 0.111 0.000 0.981 13 E CA -0.641 55.839 56.400 0.135 0.000 0.814 13 E CB 2.754 32.489 29.700 0.057 0.000 1.382 13 E HN 0.566 nan 8.360 nan 0.000 0.459 14 D N 0.000 120.398 120.400 -0.004 0.000 6.856 14 D HA 0.000 4.641 4.640 0.002 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683