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 1ghv_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 4.467 4.460 0.011 0.000 0.325 1 C C 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 2.614 111.421 108.800 0.012 0.000 2.186 2 G HA2 -0.294 3.672 3.960 0.009 0.000 0.266 2 G HA3 -0.294 3.671 3.960 0.008 0.000 0.266 2 G C -1.577 173.334 174.900 0.019 0.000 0.982 2 G CA 0.587 45.694 45.100 0.012 0.000 0.670 2 G HN 0.384 8.681 8.290 0.012 0.000 0.533 3 L N 0.771 122.010 121.223 0.026 0.000 2.277 3 L HA 0.105 4.469 4.340 0.040 0.000 0.284 3 L C -1.478 175.425 176.870 0.055 0.000 1.028 3 L CA -1.434 53.429 54.840 0.038 0.000 0.835 3 L CB 0.072 42.149 42.059 0.030 0.000 1.215 3 L HN -0.623 7.557 8.230 0.024 0.064 0.425 4 R N 4.359 124.910 120.500 0.085 0.000 2.401 4 R HA 0.043 4.441 4.340 0.096 0.000 0.299 4 R C -1.089 175.283 176.300 0.120 0.000 1.064 4 R CA -1.216 54.961 56.100 0.128 0.000 1.000 4 R CB -0.901 29.535 30.300 0.226 0.000 0.973 4 R HN -0.182 8.391 8.270 0.084 -0.253 0.438 5 P HA -0.216 4.216 4.420 0.019 0.000 0.217 5 P C -0.112 177.178 177.300 -0.018 0.000 1.158 5 P CA 2.506 65.623 63.100 0.027 0.000 0.887 5 P CB 0.002 31.713 31.700 0.017 0.000 0.792 6 L N -8.295 112.900 121.223 -0.046 0.000 2.591 6 L HA 0.026 4.217 4.340 -0.249 0.000 0.228 6 L C -0.789 175.724 176.870 -0.595 0.000 1.133 6 L CA 0.288 54.941 54.840 -0.311 0.000 0.880 6 L CB 0.206 42.025 42.059 -0.401 0.000 1.033 6 L HN -0.315 7.941 8.230 0.044 0.000 0.450 7 F N -3.107 116.843 119.950 -0.000 0.000 1.948 7 F HA -0.175 4.385 4.527 -0.000 -0.032 0.221 7 F C 0.982 176.782 175.800 -0.000 0.000 1.234 7 F CA 1.863 59.863 58.000 -0.000 0.000 1.301 7 F CB 0.519 39.519 39.000 -0.000 0.000 1.848 7 F HN -0.431 7.764 8.300 0.134 0.185 0.260 8 E N 0.689 121.022 120.200 0.221 0.000 2.086 8 E HA -0.407 4.004 4.350 0.101 0.000 0.205 8 E C 2.318 178.958 176.600 0.065 0.000 1.027 8 E CA 3.895 60.361 56.400 0.110 0.000 0.830 8 E CB -0.931 28.817 29.700 0.081 0.000 0.751 8 E HN 0.346 8.876 8.360 0.285 0.000 0.456 9 K N -1.920 118.513 120.400 0.054 0.000 2.211 9 K HA -0.216 4.118 4.320 0.023 0.000 0.204 9 K C 1.627 178.232 176.600 0.008 0.000 1.047 9 K CA 2.239 58.541 56.287 0.024 0.000 0.935 9 K CB -0.237 32.273 32.500 0.017 0.000 0.728 9 K HN -0.567 7.726 8.250 0.072 0.000 0.452 10 K N -4.194 116.205 120.400 -0.001 0.000 2.399 10 K HA 0.161 4.471 4.320 -0.016 0.000 0.204 10 K C -1.043 175.555 176.600 -0.003 0.000 1.023 10 K CA -1.033 55.243 56.287 -0.019 0.000 1.127 10 K CB 0.072 32.536 32.500 -0.059 0.000 0.856 10 K HN -0.493 7.615 8.250 0.009 0.147 0.514 11 S N -1.482 114.232 115.700 0.022 0.000 3.641 11 S HA -0.405 4.154 4.470 0.046 -0.062 0.346 11 S C -0.774 173.854 174.600 0.046 0.000 1.074 11 S CA 1.106 59.327 58.200 0.035 0.000 1.026 11 S CB -1.307 61.905 63.200 0.020 0.000 0.908 11 S HN -0.048 8.061 8.310 0.030 0.219 0.479 12 L N -0.469 120.795 121.223 0.070 0.000 2.331 12 L HA 0.173 4.556 4.340 0.071 0.000 0.275 12 L C -0.893 176.121 176.870 0.240 0.000 1.022 12 L CA -0.710 54.190 54.840 0.099 0.000 0.812 12 L CB 1.668 43.721 42.059 -0.010 0.000 1.257 12 L HN -0.093 8.056 8.230 0.074 0.126 0.435 13 E N 0.927 121.260 120.200 0.222 0.000 2.672 13 E HA 0.069 4.522 4.350 0.172 0.000 0.235 13 E C 0.327 177.054 176.600 0.211 0.000 0.906 13 E CA -1.193 55.318 56.400 0.185 0.000 0.973 13 E CB 1.118 30.865 29.700 0.078 0.000 1.478 13 E HN 0.115 8.571 8.360 0.160 0.000 0.430 14 G N 0.297 109.096 108.800 -0.002 0.000 2.540 14 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.260 14 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.260 14 G C -0.727 174.173 174.900 0.000 0.000 0.993 14 G CA 0.257 45.356 45.100 -0.001 0.000 1.327 14 G HN 0.188 8.476 8.290 -0.003 0.000 0.485 15 R N 0.000 120.500 120.500 0.001 0.000 2.786 15 R HA 0.000 4.341 4.340 0.002 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 8.270 8.270 0.000 0.000 0.535