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 3d24_1_D DATA FIRST_RESID 205 DATA SEQUENCE RPCSELLKYL TTND 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 205 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.305 176.300 0.009 0.000 0.893 205 R CA 0.000 56.104 56.100 0.007 0.000 0.921 205 R CB 0.000 30.304 30.300 0.007 0.000 0.687 206 P HA 0.100 nan 4.420 nan 0.000 0.266 206 P C 0.118 177.427 177.300 0.015 0.000 1.195 206 P CA -0.520 62.587 63.100 0.011 0.000 0.768 206 P CB 0.503 32.209 31.700 0.011 0.000 0.838 207 C N -0.845 118.465 119.300 0.017 0.000 3.692 207 C HA 0.306 4.766 4.460 -0.000 0.000 0.277 207 C C 2.068 177.074 174.990 0.027 0.000 2.095 207 C CA 0.073 59.105 59.018 0.023 0.000 1.666 207 C CB -0.879 26.873 27.740 0.020 0.000 3.354 207 C HN 0.571 nan 8.230 nan 0.000 0.474 208 S N 2.012 117.724 115.700 0.021 0.000 2.359 208 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 208 S C 1.922 176.534 174.600 0.020 0.000 1.039 208 S CA 2.390 60.597 58.200 0.013 0.000 1.042 208 S CB -0.207 62.997 63.200 0.006 0.000 0.915 208 S HN 0.724 nan 8.310 nan 0.000 0.439 209 E N 0.822 121.051 120.200 0.049 0.000 2.072 209 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 209 E C 2.139 178.849 176.600 0.183 0.000 0.985 209 E CA 0.940 57.399 56.400 0.098 0.000 0.801 209 E CB -0.823 28.974 29.700 0.161 0.000 0.750 209 E HN 0.525 nan 8.360 nan 0.000 0.452 210 L N 1.115 122.427 121.223 0.149 0.000 2.012 210 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 210 L C 2.333 179.275 176.870 0.121 0.000 1.073 210 L CA 1.398 56.328 54.840 0.150 0.000 0.748 210 L CB -0.818 41.288 42.059 0.078 0.000 0.891 210 L HN 0.125 nan 8.230 nan 0.000 0.431 211 L N 0.063 121.324 121.223 0.063 0.000 2.012 211 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 211 L C 2.630 179.507 176.870 0.011 0.000 1.073 211 L CA 2.335 57.194 54.840 0.032 0.000 0.748 211 L CB -0.931 41.136 42.059 0.012 0.000 0.891 211 L HN 0.471 nan 8.230 nan 0.000 0.431 212 K N -1.480 118.901 120.400 -0.031 0.000 2.032 212 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 212 K C 2.185 178.695 176.600 -0.151 0.000 1.048 212 K CA 2.304 58.511 56.287 -0.133 0.000 0.927 212 K CB -0.517 31.830 32.500 -0.254 0.000 0.712 212 K HN 0.429 nan 8.250 nan 0.000 0.441 213 Y N 0.787 121.087 120.300 -0.000 0.000 2.293 213 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 213 Y C 2.162 178.062 175.900 -0.000 0.000 1.137 213 Y CA 0.812 58.912 58.100 -0.000 0.000 1.202 213 Y CB 0.013 38.472 38.460 -0.000 0.000 0.990 213 Y HN 0.042 nan 8.280 nan 0.000 0.537 214 L N -0.522 120.786 121.223 0.142 0.000 2.156 214 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 214 L C 2.116 179.014 176.870 0.046 0.000 1.095 214 L CA 1.823 56.712 54.840 0.082 0.000 0.770 214 L CB -0.429 41.666 42.059 0.060 0.000 0.914 214 L HN 0.345 nan 8.230 nan 0.000 0.439 215 T N -5.837 108.733 114.554 0.026 0.000 3.122 215 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 215 T C 0.710 175.409 174.700 -0.003 0.000 1.067 215 T CA -0.170 61.934 62.100 0.007 0.000 0.966 215 T CB -0.138 68.728 68.868 -0.003 0.000 1.002 215 T HN -0.055 nan 8.240 nan 0.000 0.542 216 T N 5.032 119.585 114.554 -0.001 0.000 2.891 216 T HA 0.201 4.551 4.350 -0.000 0.000 0.315 216 T C 0.606 175.314 174.700 0.013 0.000 1.054 216 T CA -0.771 61.324 62.100 -0.010 0.000 0.958 216 T CB -0.079 68.768 68.868 -0.035 0.000 1.008 216 T HN 0.519 nan 8.240 nan 0.000 0.521 217 N N 3.625 122.330 118.700 0.008 0.000 2.874 217 N HA -0.036 4.704 4.740 -0.000 0.000 0.316 217 N C -0.514 175.005 175.510 0.014 0.000 1.205 217 N CA 0.163 53.221 53.050 0.013 0.000 1.180 217 N CB 0.256 38.747 38.487 0.007 0.000 1.450 217 N HN 0.524 nan 8.380 nan 0.000 0.528 218 D N 0.000 120.414 120.400 0.024 0.000 6.856 218 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 218 D CA 0.000 54.015 54.000 0.026 0.000 0.868 218 D CB 0.000 40.816 40.800 0.027 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683