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 2fqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAIScGETcF KFKcYTPRcS cSYPVcK 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 S HA 0.000 4.473 4.470 0.005 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 A N 1.401 124.219 122.820 -0.003 0.000 2.296 2 A HA 0.199 4.518 4.320 -0.002 0.000 0.276 2 A C 0.694 178.271 177.584 -0.011 0.000 1.356 2 A CA -0.595 51.438 52.037 -0.005 0.000 0.825 2 A CB 0.836 19.833 19.000 -0.005 0.000 1.308 2 A HN 0.393 8.444 8.150 -0.003 0.098 0.515 3 I N -1.705 118.858 120.570 -0.013 0.000 2.315 3 I HA -0.232 3.930 4.170 -0.013 0.000 0.248 3 I C 1.566 177.667 176.117 -0.026 0.000 1.117 3 I CA 1.680 62.970 61.300 -0.016 0.000 1.404 3 I CB -0.929 37.063 38.000 -0.013 0.000 1.071 3 I HN 0.368 8.572 8.210 -0.010 0.000 0.419 4 S N -1.083 114.595 115.700 -0.037 0.000 3.120 4 S HA -0.101 4.333 4.470 -0.060 0.000 0.259 4 S C -0.916 173.643 174.600 -0.068 0.000 1.191 4 S CA 0.553 58.715 58.200 -0.062 0.000 1.257 4 S CB -2.216 60.933 63.200 -0.086 0.000 0.964 4 S HN 0.182 8.473 8.310 -0.032 0.000 0.473 5 c N -0.397 118.177 118.600 -0.043 0.000 3.890 5 c HA 0.271 4.815 4.570 -0.044 0.000 0.125 5 c C 0.050 174.127 174.090 -0.021 0.000 2.769 5 c CA -1.031 55.278 56.329 -0.033 0.000 1.792 5 c CB 2.252 44.749 42.510 -0.021 0.000 3.410 5 c HN -0.038 8.050 8.230 -0.034 0.121 0.429 6 G N 0.875 109.668 108.800 -0.011 0.000 2.321 6 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.287 6 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.287 6 G C -1.711 173.188 174.900 -0.001 0.000 1.018 6 G CA 1.194 46.291 45.100 -0.006 0.000 0.855 6 G HN 0.398 8.682 8.290 -0.010 0.000 0.507 7 E N -4.134 116.069 120.200 0.005 0.000 2.402 7 E HA 0.162 4.525 4.350 0.020 0.000 0.270 7 E C -1.857 174.768 176.600 0.042 0.000 1.131 7 E CA -1.846 54.565 56.400 0.019 0.000 0.884 7 E CB 0.690 30.397 29.700 0.012 0.000 1.564 7 E HN -0.464 7.869 8.360 0.003 0.029 0.456 8 T N -3.086 111.516 114.554 0.079 0.000 2.788 8 T HA -0.050 4.359 4.350 0.098 0.000 0.287 8 T C -1.478 173.332 174.700 0.184 0.000 1.007 8 T CA -0.003 62.183 62.100 0.143 0.000 1.005 8 T CB 1.018 70.037 68.868 0.251 0.000 1.012 8 T HN -0.025 8.258 8.240 0.072 0.000 0.530 9 c N 1.272 120.018 118.600 0.243 0.000 2.789 9 c HA 0.314 5.040 4.570 0.260 0.000 0.367 9 c C -1.968 172.353 174.090 0.384 0.000 1.062 9 c CA -0.131 56.353 56.329 0.259 0.000 1.297 9 c CB 0.811 43.392 42.510 0.119 0.000 1.794 9 c HN 0.104 8.321 8.230 0.196 0.131 0.474 10 F N 6.388 126.448 119.950 0.183 0.000 2.410 10 F HA 0.165 5.098 4.527 0.677 0.000 0.348 10 F C 0.057 175.912 175.800 0.093 0.000 1.106 10 F CA 0.570 58.738 58.000 0.281 0.000 1.163 10 F CB 0.764 39.880 39.000 0.193 0.000 1.129 10 F HN 0.156 8.852 8.300 0.660 0.000 0.516 11 K N 3.000 123.395 120.400 -0.009 0.000 7.960 11 K HA -0.432 3.682 4.320 -0.344 0.000 0.369 11 K C -1.604 175.125 176.600 0.216 0.000 0.705 11 K CA 2.059 58.301 56.287 -0.076 0.000 1.297 11 K CB -0.665 31.829 32.500 -0.010 0.000 0.774 11 K HN 0.454 8.539 8.250 -0.276 0.000 0.974 12 F N -0.375 119.606 119.950 0.051 0.000 2.706 12 F HA 0.233 4.816 4.527 0.093 0.000 0.365 12 F C -1.037 174.838 175.800 0.126 0.000 1.469 12 F CA -1.733 56.325 58.000 0.097 0.000 1.110 12 F CB 0.672 39.733 39.000 0.102 0.000 1.893 12 F HN -0.336 8.109 8.300 0.241 0.000 0.573 13 K N 1.974 122.335 120.400 -0.066 0.000 2.166 13 K HA 0.057 4.286 4.320 -0.151 0.000 0.201 13 K C 0.095 176.331 176.600 -0.605 0.000 1.052 13 K CA 1.173 57.331 56.287 -0.216 0.000 0.969 13 K CB 1.193 33.645 32.500 -0.080 0.000 0.761 13 K HN -0.068 8.214 8.250 0.053 0.000 0.459 14 c N -0.642 117.668 118.600 -0.484 0.000 2.415 14 c HA -0.005 4.150 4.570 -0.692 0.000 0.369 14 c C -1.152 172.572 174.090 -0.611 0.000 1.279 14 c CA 0.944 56.948 56.329 -0.542 0.000 1.886 14 c CB -1.171 41.206 42.510 -0.221 0.000 2.468 14 c HN -0.332 7.744 8.230 -0.258 0.000 0.553 15 Y N -0.998 119.109 120.300 -0.321 0.000 2.830 15 Y HA 0.309 4.757 4.550 -0.170 0.000 0.248 15 Y C -0.784 175.059 175.900 -0.095 0.000 1.119 15 Y CA -2.731 55.208 58.100 -0.268 0.000 1.164 15 Y CB -1.439 36.748 38.460 -0.454 0.000 1.237 15 Y HN 0.601 8.356 8.280 -0.874 0.000 0.598 16 T N 5.617 120.173 114.554 0.003 0.000 2.909 16 T HA 0.388 4.799 4.350 0.102 0.000 0.286 16 T C -2.437 172.288 174.700 0.042 0.000 1.002 16 T CA -2.471 59.651 62.100 0.037 0.000 1.074 16 T CB 0.092 68.937 68.868 -0.037 0.000 0.984 16 T HN -0.605 7.555 8.240 -0.133 0.000 0.495 17 P HA -0.192 4.260 4.420 0.054 0.000 0.258 17 P C -1.237 176.080 177.300 0.029 0.000 1.172 17 P CA 0.756 63.882 63.100 0.043 0.000 0.762 17 P CB 0.320 32.041 31.700 0.035 0.000 0.764 18 R N 0.046 120.566 120.500 0.034 0.000 3.531 18 R HA -0.412 3.947 4.340 0.031 0.000 0.280 18 R C -1.860 174.450 176.300 0.016 0.000 1.130 18 R CA 0.423 56.538 56.100 0.025 0.000 0.757 18 R CB -2.225 28.086 30.300 0.018 0.000 1.218 18 R HN 0.380 8.677 8.270 0.044 0.000 0.454 19 c N -1.974 116.636 118.600 0.017 0.000 3.432 19 c HA 0.436 4.922 4.570 -0.002 0.082 0.242 19 c C -1.691 172.399 174.090 -0.000 0.000 1.152 19 c CA -1.459 54.867 56.329 -0.005 0.000 1.242 19 c CB 0.347 42.836 42.510 -0.036 0.000 1.802 19 c HN -0.118 8.111 8.230 0.031 0.019 0.577 20 S N 1.969 117.694 115.700 0.041 0.000 2.537 20 S HA 0.141 4.682 4.470 0.118 0.000 0.275 20 S C -0.645 174.013 174.600 0.096 0.000 1.272 20 S CA -1.256 57.003 58.200 0.098 0.000 1.050 20 S CB 0.940 64.217 63.200 0.128 0.000 0.961 20 S HN -0.206 7.996 8.310 0.041 0.133 0.496 21 c N 6.397 125.087 118.600 0.150 0.000 2.305 21 c HA 0.060 4.685 4.570 0.092 0.000 0.378 21 c C 0.211 174.442 174.090 0.234 0.000 1.047 21 c CA -0.325 56.103 56.329 0.166 0.000 1.385 21 c CB -2.465 40.135 42.510 0.150 0.000 1.825 21 c HN 0.360 8.713 8.230 0.205 0.000 0.508 22 S N 9.161 124.948 115.700 0.144 0.000 3.729 22 S HA 0.075 4.629 4.470 0.141 0.000 0.235 22 S C -0.514 174.143 174.600 0.095 0.000 1.367 22 S CA -1.839 56.430 58.200 0.115 0.000 0.907 22 S CB -0.665 62.570 63.200 0.059 0.000 1.471 22 S HN 0.471 8.842 8.310 0.101 0.000 0.476 23 Y N 10.075 130.375 120.300 0.001 0.000 2.981 23 Y HA -0.151 4.586 4.550 -0.116 -0.257 0.359 23 Y C -1.172 174.643 175.900 -0.143 0.000 1.271 23 Y CA -0.126 57.921 58.100 -0.088 0.000 1.617 23 Y CB -0.220 38.199 38.460 -0.069 0.000 1.154 23 Y HN -0.411 8.000 8.280 0.283 0.039 0.570 24 P HA 0.352 4.854 4.420 -0.203 -0.204 0.253 24 P C -2.073 175.125 177.300 -0.171 0.000 1.863 24 P CA -0.542 62.242 63.100 -0.527 0.000 1.145 24 P CB 0.298 31.346 31.700 -1.087 0.000 1.666 25 V N 1.056 120.934 119.914 -0.059 0.000 2.789 25 V HA 0.228 4.358 4.120 0.016 0.000 0.311 25 V C -2.313 173.799 176.094 0.030 0.000 1.073 25 V CA -2.327 59.969 62.300 -0.006 0.000 0.921 25 V CB 3.401 35.207 31.823 -0.029 0.000 1.009 25 V HN 0.441 8.458 8.190 -0.045 0.146 0.426 26 c N 7.177 125.795 118.600 0.031 0.000 2.325 26 c HA 0.352 5.105 4.570 0.029 -0.166 0.347 26 c C -0.889 173.208 174.090 0.011 0.000 1.263 26 c CA -0.964 55.376 56.329 0.019 0.000 1.806 26 c CB -1.621 40.890 42.510 0.000 0.000 2.405 26 c HN 0.137 8.386 8.230 0.032 0.000 0.537 27 K N 0.000 120.410 120.400 0.017 0.000 2.780 27 K HA 0.000 4.325 4.320 0.008 0.000 0.191 27 K CA 0.000 56.296 56.287 0.015 0.000 0.838 27 K CB 0.000 32.509 32.500 0.015 0.000 1.064 27 K HN 0.000 8.147 8.250 0.028 0.120 0.543