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 3lu9_1_A 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 1.028 109.837 108.800 0.015 0.000 2.162 2 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.260 2 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.260 2 G C -0.393 174.521 174.900 0.022 0.000 0.976 2 G CA 0.664 45.773 45.100 0.015 0.000 0.655 2 G HN 1.393 nan 8.290 nan 0.000 0.533 3 L N 0.603 121.844 121.223 0.029 0.000 2.316 3 L HA 0.535 4.872 4.340 -0.004 0.000 0.280 3 L C 0.717 177.621 176.870 0.058 0.000 1.006 3 L CA -0.931 53.934 54.840 0.041 0.000 0.836 3 L CB 1.430 43.508 42.059 0.032 0.000 1.221 3 L HN 0.065 nan 8.230 nan 0.000 0.418 4 R N 3.690 124.246 120.500 0.094 0.000 2.340 4 R HA 0.216 4.553 4.340 -0.004 0.000 0.300 4 R C -1.636 174.728 176.300 0.106 0.000 1.069 4 R CA -1.583 54.596 56.100 0.131 0.000 0.984 4 R CB 0.931 31.381 30.300 0.250 0.000 1.003 4 R HN 0.288 nan 8.270 nan 0.000 0.459 5 P HA -0.144 nan 4.420 nan 0.000 0.218 5 P C 0.560 177.833 177.300 -0.045 0.000 1.148 5 P CA 1.297 64.403 63.100 0.011 0.000 0.822 5 P CB 0.263 31.965 31.700 0.004 0.000 0.784 6 L N -4.105 117.067 121.223 -0.085 0.000 2.592 6 L HA 0.145 4.482 4.340 -0.004 0.000 0.227 6 L C 1.091 177.516 176.870 -0.742 0.000 1.127 6 L CA 0.327 54.944 54.840 -0.372 0.000 0.884 6 L CB -0.148 41.649 42.059 -0.436 0.000 1.065 6 L HN -0.040 nan 8.230 nan 0.000 0.457 7 F N -0.792 119.158 119.950 -0.000 0.000 1.948 7 F HA 0.136 4.663 4.527 -0.000 0.000 0.221 7 F C 2.085 177.885 175.800 -0.000 0.000 1.234 7 F CA -0.312 57.688 58.000 -0.000 0.000 1.301 7 F CB -0.271 38.729 39.000 -0.000 0.000 1.848 7 F HN -0.307 nan 8.300 nan 0.000 0.260 8 E N 1.033 121.360 120.200 0.212 0.000 2.130 8 E HA -0.162 4.186 4.350 -0.004 0.000 0.196 8 E C 1.760 178.396 176.600 0.059 0.000 0.998 8 E CA 1.316 57.780 56.400 0.107 0.000 0.806 8 E CB -0.194 29.555 29.700 0.081 0.000 0.738 8 E HN 0.112 nan 8.360 nan 0.000 0.459 9 K N 0.381 120.809 120.400 0.046 0.000 2.283 9 K HA -0.047 4.271 4.320 -0.004 0.000 0.202 9 K C 1.160 177.760 176.600 0.001 0.000 1.048 9 K CA 0.863 57.161 56.287 0.018 0.000 0.948 9 K CB 0.104 32.610 32.500 0.010 0.000 0.742 9 K HN 0.139 nan 8.250 nan 0.000 0.458 10 K N -0.010 120.385 120.400 -0.009 0.000 2.373 10 K HA 0.091 4.408 4.320 -0.004 0.000 0.202 10 K C 0.250 176.847 176.600 -0.004 0.000 1.025 10 K CA -0.049 56.224 56.287 -0.023 0.000 1.115 10 K CB 0.628 33.088 32.500 -0.066 0.000 0.858 10 K HN -0.137 nan 8.250 nan 0.000 0.525 11 S N 1.156 116.868 115.700 0.020 0.000 3.581 11 S HA -0.150 4.317 4.470 -0.004 0.000 0.354 11 S C -0.114 174.513 174.600 0.046 0.000 1.059 11 S CA 0.271 58.492 58.200 0.035 0.000 1.060 11 S CB -1.258 61.955 63.200 0.022 0.000 0.908 11 S HN 0.274 nan 8.310 nan 0.000 0.475 12 L N 0.972 122.232 121.223 0.062 0.000 2.322 12 L HA 0.578 4.915 4.340 -0.004 0.000 0.279 12 L C 0.872 177.892 176.870 0.251 0.000 1.036 12 L CA -0.671 54.227 54.840 0.097 0.000 0.807 12 L CB 1.347 43.404 42.059 -0.004 0.000 1.226 12 L HN 0.323 nan 8.230 nan 0.000 0.433 13 E N 0.958 121.289 120.200 0.218 0.000 3.262 13 E HA 0.472 4.819 4.350 -0.004 0.000 0.257 13 E C -1.287 175.451 176.600 0.229 0.000 1.195 13 E CA -0.605 55.908 56.400 0.189 0.000 1.160 13 E CB 1.065 30.815 29.700 0.084 0.000 1.416 13 E HN 0.541 nan 8.360 nan 0.000 0.630 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.637 4.640 -0.004 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 -0.004 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683