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 3fhp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 I N -0.684 119.829 120.570 -0.094 0.000 2.315 2 I HA -0.258 3.884 4.170 -0.047 0.000 0.248 2 I C 0.890 176.914 176.117 -0.155 0.000 1.117 2 I CA 2.163 63.371 61.300 -0.153 0.000 1.404 2 I CB 0.045 37.772 38.000 -0.455 0.000 1.071 2 I HN 0.321 8.464 8.210 -0.112 0.000 0.419 3 V N 0.050 119.860 119.914 -0.174 0.000 2.407 3 V HA -0.367 3.674 4.120 -0.131 0.000 0.248 3 V C 1.851 177.902 176.094 -0.071 0.000 1.055 3 V CA 4.037 66.263 62.300 -0.123 0.000 1.049 3 V CB -1.150 30.607 31.823 -0.111 0.000 0.662 3 V HN -0.036 8.013 8.190 -0.198 0.022 0.455 4 E N -1.792 118.375 120.200 -0.054 0.000 2.112 4 E HA -0.176 4.157 4.350 -0.030 0.000 0.190 4 E C 2.222 178.808 176.600 -0.022 0.000 0.979 4 E CA 2.920 59.301 56.400 -0.031 0.000 0.814 4 E CB -0.658 29.030 29.700 -0.021 0.000 0.762 4 E HN 0.125 8.348 8.360 -0.059 0.101 0.460 5 Q N 1.540 121.327 119.800 -0.021 0.000 2.050 5 Q HA -0.280 4.059 4.340 -0.003 0.000 0.202 5 Q C 2.387 178.382 176.000 -0.009 0.000 0.980 5 Q CA 3.250 59.049 55.803 -0.008 0.000 0.840 5 Q CB -0.008 28.732 28.738 0.004 0.000 0.898 5 Q HN -0.119 8.133 8.270 -0.030 0.000 0.424 6 c N -2.402 116.186 118.600 -0.020 0.000 2.411 6 c HA -0.326 4.240 4.570 -0.006 0.000 0.279 6 c C 2.101 176.183 174.090 -0.015 0.000 1.288 6 c CA 4.387 60.706 56.329 -0.017 0.000 1.764 6 c CB -1.763 40.728 42.510 -0.032 0.000 1.974 6 c HN -0.237 7.973 8.230 -0.033 0.000 0.498 7 C N -1.380 117.908 119.300 -0.019 0.000 2.527 7 C HA -0.039 4.413 4.460 -0.014 0.000 0.280 7 C C 1.487 176.472 174.990 -0.010 0.000 1.353 7 C CA 1.986 60.995 59.018 -0.015 0.000 1.749 7 C CB -0.927 26.801 27.740 -0.019 0.000 2.088 7 C HN -0.062 8.034 8.230 -0.024 0.119 0.508 8 T N -0.495 114.054 114.554 -0.008 0.000 3.009 8 T HA -0.060 4.287 4.350 -0.005 0.000 0.258 8 T C 0.635 175.334 174.700 -0.002 0.000 1.063 8 T CA 1.455 63.552 62.100 -0.005 0.000 1.139 8 T CB 0.428 69.293 68.868 -0.004 0.000 0.890 8 T HN -0.118 8.116 8.240 -0.010 0.000 0.471 9 S N 0.214 115.914 115.700 -0.001 0.000 4.302 9 S HA 0.340 4.812 4.470 0.003 0.000 0.218 9 S C -2.136 172.467 174.600 0.004 0.000 1.068 9 S CA -1.055 57.147 58.200 0.003 0.000 1.744 9 S CB 1.469 64.673 63.200 0.006 0.000 0.931 9 S HN -0.258 7.951 8.310 -0.002 0.099 0.734 10 I N -5.773 114.802 120.570 0.009 0.000 2.969 10 I HA 0.479 4.654 4.170 0.008 0.000 0.307 10 I C -1.722 174.406 176.117 0.019 0.000 1.149 10 I CA -1.989 59.318 61.300 0.012 0.000 1.008 10 I CB 3.295 41.304 38.000 0.015 0.000 1.232 10 I HN -0.143 8.074 8.210 0.011 0.000 0.435 11 c N -0.083 118.530 118.600 0.023 0.000 3.171 11 c HA 0.710 5.430 4.570 0.045 -0.124 0.308 11 c C -0.564 173.555 174.090 0.049 0.000 1.334 11 c CA -2.570 53.781 56.329 0.037 0.000 1.473 11 c CB 3.542 46.069 42.510 0.028 0.000 1.866 11 c HN 0.132 8.373 8.230 0.018 0.000 0.465 12 S N -0.426 115.320 115.700 0.077 0.000 2.681 12 S HA 0.366 4.883 4.470 0.079 0.000 0.299 12 S C 0.448 175.094 174.600 0.076 0.000 1.113 12 S CA -1.070 57.192 58.200 0.103 0.000 1.013 12 S CB 1.750 65.061 63.200 0.185 0.000 1.076 12 S HN 0.301 8.910 8.310 0.087 -0.246 0.534 13 L N -0.794 120.433 121.223 0.008 0.000 2.191 13 L HA -0.266 4.039 4.340 -0.058 0.000 0.212 13 L C 1.225 178.008 176.870 -0.145 0.000 1.103 13 L CA 2.568 57.340 54.840 -0.113 0.000 0.769 13 L CB -0.430 41.483 42.059 -0.243 0.000 0.908 13 L HN 0.437 8.680 8.230 0.021 0.000 0.438 14 Y N -4.101 116.217 120.300 0.031 0.000 2.314 14 Y HA -0.260 4.305 4.550 0.024 0.000 0.293 14 Y C 1.913 177.838 175.900 0.042 0.000 1.129 14 Y CA 2.480 60.597 58.100 0.028 0.000 1.201 14 Y CB -0.629 37.843 38.460 0.019 0.000 0.999 14 Y HN -0.309 8.027 8.280 0.148 0.032 0.541 15 Q N -1.958 117.960 119.800 0.197 0.000 2.123 15 Q HA -0.231 4.201 4.340 0.154 0.000 0.199 15 Q C 2.550 178.678 176.000 0.214 0.000 0.966 15 Q CA 2.691 58.597 55.803 0.172 0.000 0.845 15 Q CB 0.211 29.040 28.738 0.152 0.000 0.907 15 Q HN -0.674 7.599 8.270 0.200 0.117 0.439 16 L N -2.112 119.210 121.223 0.166 0.000 2.362 16 L HA -0.249 4.269 4.340 0.296 0.000 0.219 16 L C 2.190 179.172 176.870 0.187 0.000 1.134 16 L CA 2.485 57.440 54.840 0.191 0.000 0.807 16 L CB -0.554 41.546 42.059 0.068 0.000 0.927 16 L HN -0.354 7.944 8.230 0.113 0.000 0.447 17 E N -0.320 119.938 120.200 0.097 0.000 2.347 17 E HA -0.180 4.194 4.350 0.040 0.000 0.196 17 E C 1.801 178.407 176.600 0.011 0.000 1.008 17 E CA 2.020 58.448 56.400 0.046 0.000 0.852 17 E CB -0.320 29.393 29.700 0.022 0.000 0.783 17 E HN -0.298 7.949 8.360 0.089 0.167 0.505 18 N N -1.286 117.399 118.700 -0.026 0.000 2.512 18 N HA -0.164 4.466 4.740 -0.183 0.000 0.183 18 N C 0.278 175.474 175.510 -0.523 0.000 1.073 18 N CA 1.388 54.277 53.050 -0.268 0.000 0.911 18 N CB -0.067 38.196 38.487 -0.375 0.000 0.964 18 N HN -0.427 7.830 8.380 0.068 0.164 0.447 19 Y N -4.173 116.131 120.300 0.006 0.000 2.467 19 Y HA 0.035 4.587 4.550 0.004 0.000 0.250 19 Y C -0.254 175.646 175.900 -0.001 0.000 1.155 19 Y CA -0.275 57.826 58.100 0.003 0.000 1.249 19 Y CB 0.318 38.779 38.460 0.001 0.000 1.146 19 Y HN -0.855 7.344 8.280 0.143 0.167 0.524 20 C N 0.932 120.270 119.300 0.064 0.000 2.604 20 C HA 0.025 4.520 4.460 0.058 0.000 0.396 20 C C 0.048 175.047 174.990 0.015 0.000 1.282 20 C CA -0.446 58.596 59.018 0.041 0.000 2.292 20 C CB -0.201 27.552 27.740 0.022 0.000 2.633 20 C HN -0.582 7.502 8.230 0.025 0.161 0.620 21 N N 0.000 118.710 118.700 0.017 0.000 1.763 21 N HA 0.000 4.744 4.740 0.006 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 8.393 8.380 0.022 0.000 0.667