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_C 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 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 2 I N -0.211 120.282 120.570 -0.129 0.000 2.394 2 I HA -0.277 3.800 4.170 -0.155 0.000 0.251 2 I C 1.018 177.041 176.117 -0.156 0.000 1.136 2 I CA 1.995 63.102 61.300 -0.322 0.000 1.425 2 I CB 0.544 37.986 38.000 -0.929 0.000 1.079 2 I HN 0.255 8.363 8.210 -0.170 0.000 0.425 3 V N 0.542 120.386 119.914 -0.117 0.000 2.358 3 V HA -0.464 3.610 4.120 -0.076 0.000 0.246 3 V C 1.101 177.176 176.094 -0.032 0.000 1.047 3 V CA 4.321 66.579 62.300 -0.069 0.000 1.035 3 V CB -0.836 30.953 31.823 -0.057 0.000 0.658 3 V HN -0.057 8.041 8.190 -0.121 0.020 0.452 4 E N -1.386 118.805 120.200 -0.015 0.000 2.204 4 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 4 E C 2.664 179.272 176.600 0.014 0.000 0.989 4 E CA 3.373 59.774 56.400 0.002 0.000 0.824 4 E CB -0.673 29.034 29.700 0.011 0.000 0.756 4 E HN 0.395 8.744 8.360 -0.018 0.000 0.477 5 Q N -1.900 117.914 119.800 0.024 0.000 2.250 5 Q HA -0.098 4.266 4.340 0.039 0.000 0.200 5 Q C 1.374 177.395 176.000 0.034 0.000 0.941 5 Q CA 2.948 58.777 55.803 0.043 0.000 0.872 5 Q CB 0.704 29.494 28.738 0.087 0.000 0.965 5 Q HN -0.496 7.761 8.270 0.018 0.024 0.480 6 c N -3.871 114.737 118.600 0.013 0.000 2.609 6 c HA 0.108 4.693 4.570 0.024 0.000 0.305 6 c C 1.321 175.409 174.090 -0.003 0.000 1.319 6 c CA 2.044 58.378 56.329 0.008 0.000 1.793 6 c CB 0.275 42.781 42.510 -0.008 0.000 2.260 6 c HN 0.154 8.381 8.230 -0.005 0.000 0.535 7 C N 1.166 120.458 119.300 -0.014 0.000 2.611 7 C HA 0.019 4.473 4.460 -0.011 0.000 0.283 7 C C 1.385 176.371 174.990 -0.005 0.000 1.340 7 C CA 2.458 61.468 59.018 -0.013 0.000 1.716 7 C CB -0.358 27.369 27.740 -0.022 0.000 2.134 7 C HN 0.157 8.273 8.230 -0.023 0.100 0.526 8 T N 1.198 115.749 114.554 -0.004 0.000 2.643 8 T HA -0.291 4.059 4.350 -0.001 0.000 0.264 8 T C 0.253 174.956 174.700 0.004 0.000 1.045 8 T CA 3.723 65.823 62.100 -0.000 0.000 1.155 8 T CB 0.235 69.103 68.868 0.001 0.000 0.863 8 T HN -0.158 8.078 8.240 -0.008 0.000 0.420 9 S N -0.484 115.220 115.700 0.008 0.000 2.690 9 S HA 0.214 4.690 4.470 0.011 0.000 0.285 9 S C -1.106 173.503 174.600 0.015 0.000 1.135 9 S CA -1.196 57.012 58.200 0.013 0.000 1.020 9 S CB 1.301 64.512 63.200 0.018 0.000 1.159 9 S HN -0.650 7.665 8.310 0.008 0.000 0.534 10 I N -4.417 116.165 120.570 0.020 0.000 2.707 10 I HA 0.446 4.628 4.170 0.020 0.000 0.309 10 I C -1.105 175.033 176.117 0.035 0.000 1.001 10 I CA -1.238 60.076 61.300 0.023 0.000 1.129 10 I CB 2.871 40.883 38.000 0.022 0.000 1.308 10 I HN 0.046 8.268 8.210 0.020 0.000 0.466 11 c N 0.490 119.115 118.600 0.042 0.000 3.171 11 c HA 0.594 5.347 4.570 0.062 -0.145 0.308 11 c C -0.682 173.450 174.090 0.069 0.000 1.334 11 c CA -2.712 53.653 56.329 0.061 0.000 1.473 11 c CB 2.574 45.129 42.510 0.075 0.000 1.866 11 c HN 0.056 8.307 8.230 0.036 0.000 0.465 12 S N -0.041 115.716 115.700 0.096 0.000 2.687 12 S HA 0.297 4.826 4.470 0.098 0.000 0.283 12 S C 0.625 175.294 174.600 0.115 0.000 1.170 12 S CA -0.811 57.464 58.200 0.125 0.000 1.008 12 S CB 1.414 64.731 63.200 0.195 0.000 1.026 12 S HN 0.477 9.146 8.310 0.103 -0.298 0.541 13 L N -1.440 119.823 121.223 0.067 0.000 2.187 13 L HA -0.286 4.046 4.340 -0.012 0.000 0.213 13 L C 1.509 178.335 176.870 -0.074 0.000 1.100 13 L CA 2.628 57.442 54.840 -0.043 0.000 0.765 13 L CB -0.378 41.590 42.059 -0.152 0.000 0.904 13 L HN 0.387 8.664 8.230 0.079 0.000 0.437 14 Y N -3.427 116.887 120.300 0.023 0.000 2.242 14 Y HA -0.428 4.128 4.550 0.012 0.000 0.291 14 Y C 2.817 178.727 175.900 0.017 0.000 1.137 14 Y CA 3.262 61.371 58.100 0.015 0.000 1.181 14 Y CB -0.414 38.050 38.460 0.007 0.000 0.989 14 Y HN -0.866 7.531 8.280 0.275 0.048 0.527 15 Q N -0.734 119.180 119.800 0.190 0.000 2.224 15 Q HA -0.275 4.120 4.340 0.091 0.000 0.203 15 Q C 2.431 178.524 176.000 0.154 0.000 0.970 15 Q CA 2.736 58.619 55.803 0.133 0.000 0.865 15 Q CB -0.299 28.520 28.738 0.134 0.000 0.922 15 Q HN -0.567 7.731 8.270 0.211 0.099 0.445 16 L N -2.135 119.183 121.223 0.158 0.000 2.291 16 L HA -0.194 4.370 4.340 0.374 0.000 0.214 16 L C 1.777 178.746 176.870 0.164 0.000 1.120 16 L CA 2.165 57.131 54.840 0.209 0.000 0.799 16 L CB -0.189 41.932 42.059 0.105 0.000 0.925 16 L HN -0.511 7.642 8.230 0.119 0.148 0.446 17 E N -0.796 119.444 120.200 0.067 0.000 2.418 17 E HA -0.190 4.179 4.350 0.032 0.000 0.197 17 E C 1.817 178.402 176.600 -0.024 0.000 1.026 17 E CA 1.857 58.271 56.400 0.024 0.000 0.862 17 E CB -0.304 29.400 29.700 0.007 0.000 0.799 17 E HN -0.511 7.734 8.360 0.062 0.153 0.518 18 N N -1.129 117.503 118.700 -0.113 0.000 2.459 18 N HA -0.157 4.473 4.740 -0.182 0.000 0.181 18 N C 0.453 175.706 175.510 -0.428 0.000 1.046 18 N CA 1.579 54.449 53.050 -0.299 0.000 0.904 18 N CB 0.149 38.360 38.487 -0.461 0.000 0.964 18 N HN -0.592 7.579 8.380 -0.073 0.165 0.444 19 Y N -3.472 116.834 120.300 0.010 0.000 2.457 19 Y HA -0.022 4.531 4.550 0.006 0.000 0.263 19 Y C -0.433 175.469 175.900 0.003 0.000 1.164 19 Y CA -0.129 57.974 58.100 0.006 0.000 1.274 19 Y CB -0.267 38.196 38.460 0.004 0.000 1.097 19 Y HN -0.835 7.275 8.280 0.003 0.172 0.523 20 C N 1.014 120.361 119.300 0.078 0.000 2.463 20 C HA 0.017 4.516 4.460 0.065 0.000 0.380 20 C C -0.448 174.558 174.990 0.026 0.000 1.264 20 C CA -0.220 58.829 59.018 0.051 0.000 2.161 20 C CB -0.038 27.719 27.740 0.029 0.000 2.515 20 C HN -0.661 7.414 8.230 0.035 0.177 0.565 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.748 4.740 0.014 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 8.399 8.380 0.031 0.000 0.667