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 3dep_1_B DATA FIRST_RESID 156 DATA SEQUENCE YPGGSFDPLG LA 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 156 Y HA 0.000 nan 4.550 nan 0.000 0.201 156 Y C 0.000 175.924 175.900 0.040 0.000 1.272 156 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 156 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 157 P HA 0.265 nan 4.420 nan 0.000 0.258 157 P C 0.605 177.990 177.300 0.141 0.000 1.563 157 P CA 1.410 64.607 63.100 0.161 0.000 1.241 157 P CB -0.223 31.560 31.700 0.138 0.000 1.811 158 G N 3.296 112.164 108.800 0.115 0.000 2.547 158 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.271 158 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.271 158 G C 0.948 175.898 174.900 0.083 0.000 1.209 158 G CA -0.034 45.114 45.100 0.081 0.000 0.959 158 G HN 0.587 nan 8.290 nan 0.000 0.563 159 G N -0.028 108.794 108.800 0.038 0.000 2.650 159 G HA2 0.332 4.291 3.960 -0.002 0.000 0.214 159 G HA3 0.332 4.291 3.960 -0.002 0.000 0.214 159 G C 0.987 175.867 174.900 -0.033 0.000 1.136 159 G CA 1.461 46.558 45.100 -0.004 0.000 0.789 159 G HN 1.192 nan 8.290 nan 0.000 0.536 160 S N -0.048 115.661 115.700 0.015 0.000 2.546 160 S HA 0.307 4.776 4.470 -0.002 0.000 0.290 160 S C -0.897 173.693 174.600 -0.017 0.000 1.290 160 S CA 0.212 58.426 58.200 0.023 0.000 1.069 160 S CB 0.198 63.432 63.200 0.057 0.000 0.846 160 S HN 0.331 nan 8.310 nan 0.000 0.495 161 F N 3.733 123.564 119.950 -0.199 0.000 3.483 161 F HA 0.286 4.811 4.527 -0.004 0.000 0.393 161 F C -1.217 174.517 175.800 -0.110 0.000 1.240 161 F CA -0.570 57.274 58.000 -0.261 0.000 1.320 161 F CB 1.055 39.798 39.000 -0.429 0.000 1.965 161 F HN 0.444 nan 8.300 nan 0.000 0.715 162 D N 7.006 127.174 120.400 -0.386 0.000 2.468 162 D HA 0.389 5.028 4.640 -0.002 0.000 0.272 162 D C -1.727 174.358 176.300 -0.360 0.000 1.221 162 D CA -1.456 52.342 54.000 -0.338 0.000 0.860 162 D CB 1.238 41.956 40.800 -0.136 0.000 1.190 162 D HN 0.267 nan 8.370 nan 0.000 0.509 163 P HA 0.004 nan 4.420 nan 0.000 0.229 163 P C 1.523 178.710 177.300 -0.189 0.000 1.160 163 P CA 0.230 63.136 63.100 -0.323 0.000 0.777 163 P CB 0.801 32.283 31.700 -0.363 0.000 0.814 164 L N -0.864 120.248 121.223 -0.185 0.000 2.049 164 L HA 0.133 4.472 4.340 -0.002 0.000 0.203 164 L C 1.850 178.675 176.870 -0.074 0.000 1.074 164 L CA 1.625 56.406 54.840 -0.100 0.000 0.749 164 L CB -1.031 40.984 42.059 -0.074 0.000 0.907 164 L HN 0.152 nan 8.230 nan 0.000 0.439 165 G N -0.812 107.941 108.800 -0.078 0.000 2.173 165 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.142 165 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.142 165 G C 0.408 175.285 174.900 -0.038 0.000 1.019 165 G CA -0.238 44.831 45.100 -0.053 0.000 0.699 165 G HN 0.178 nan 8.290 nan 0.000 0.495 166 L N 0.258 121.458 121.223 -0.039 0.000 2.798 166 L HA 0.575 4.914 4.340 -0.002 0.000 0.254 166 L C 1.108 177.967 176.870 -0.018 0.000 1.176 166 L CA 0.854 55.680 54.840 -0.023 0.000 0.991 166 L CB -0.836 41.212 42.059 -0.018 0.000 1.225 166 L HN 0.597 nan 8.230 nan 0.000 0.420 167 A N 0.000 122.808 122.820 -0.020 0.000 2.254 167 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 167 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 167 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486