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 1yfn_1_E DATA FIRST_RESID 1 DATA SEQUENCE EAQPAPHQWQ KMPFWQKV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.013 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 A N 1.309 124.139 122.820 0.016 0.000 2.351 2 A HA 0.310 4.628 4.320 -0.003 0.000 0.257 2 A C 0.108 177.705 177.584 0.023 0.000 1.087 2 A CA -0.455 51.593 52.037 0.018 0.000 0.798 2 A CB 0.544 19.556 19.000 0.019 0.000 1.033 2 A HN 0.447 nan 8.150 nan 0.000 0.488 3 Q N 1.256 121.073 119.800 0.027 0.000 2.421 3 Q HA 0.255 4.594 4.340 -0.003 0.000 0.255 3 Q C -1.995 174.036 176.000 0.052 0.000 1.013 3 Q CA -1.102 54.723 55.803 0.037 0.000 0.895 3 Q CB 0.155 28.914 28.738 0.036 0.000 1.271 3 Q HN 0.602 nan 8.270 nan 0.000 0.460 4 P HA 0.200 nan 4.420 nan 0.000 0.275 4 P C -1.155 176.233 177.300 0.147 0.000 1.227 4 P CA -0.169 62.992 63.100 0.101 0.000 0.781 4 P CB 0.754 32.558 31.700 0.173 0.000 0.906 5 A N 4.998 127.769 122.820 -0.083 0.000 2.271 5 A HA 0.429 4.747 4.320 -0.003 0.000 0.288 5 A C -1.392 175.873 177.584 -0.532 0.000 1.094 5 A CA -1.511 50.416 52.037 -0.183 0.000 0.828 5 A CB -0.569 18.281 19.000 -0.250 0.000 1.091 5 A HN 0.317 nan 8.150 nan 0.000 0.493 6 P HA -0.250 nan 4.420 nan 0.000 0.215 6 P C 1.141 177.715 177.300 -1.211 0.000 1.157 6 P CA 2.078 64.335 63.100 -1.405 0.000 0.874 6 P CB -0.239 31.028 31.700 -0.721 0.000 0.790 7 H N -0.789 117.912 119.070 -0.616 0.000 2.489 7 H HA -0.052 4.502 4.556 -0.003 0.000 0.293 7 H C 1.451 176.544 175.328 -0.392 0.000 1.066 7 H CA 1.115 56.893 56.048 -0.451 0.000 1.305 7 H CB -0.742 28.858 29.762 -0.269 0.000 1.386 7 H HN 0.286 nan 8.280 nan 0.000 0.551 8 Q N 0.636 119.926 119.800 -0.849 0.000 2.107 8 Q HA -0.025 4.313 4.340 -0.003 0.000 0.195 8 Q C 2.437 178.255 176.000 -0.303 0.000 0.964 8 Q CA 1.028 56.538 55.803 -0.488 0.000 0.833 8 Q CB -0.219 28.259 28.738 -0.434 0.000 0.910 8 Q HN 0.692 nan 8.270 nan 0.000 0.465 9 W N 1.122 122.214 121.300 -0.347 0.000 2.465 9 W HA -0.083 4.576 4.660 -0.002 0.000 0.268 9 W C 0.986 177.170 176.519 -0.558 0.000 1.242 9 W CA 0.427 57.558 57.345 -0.357 0.000 1.248 9 W CB -0.511 28.798 29.460 -0.252 0.000 1.118 9 W HN 0.204 nan 8.180 nan 0.000 0.587 10 Q N 1.104 120.480 119.800 -0.707 0.000 2.488 10 Q HA -0.053 4.285 4.340 -0.003 0.000 0.211 10 Q C 1.664 177.492 176.000 -0.286 0.000 0.967 10 Q CA 0.944 56.193 55.803 -0.924 0.000 0.926 10 Q CB -0.075 27.930 28.738 -1.221 0.000 0.992 10 Q HN 0.389 nan 8.270 nan 0.000 0.506 11 K N -0.443 119.825 120.400 -0.221 0.000 2.353 11 K HA 0.188 4.506 4.320 -0.003 0.000 0.195 11 K C 0.273 176.816 176.600 -0.094 0.000 1.031 11 K CA -0.108 56.120 56.287 -0.099 0.000 1.079 11 K CB 0.483 32.926 32.500 -0.094 0.000 0.857 11 K HN 0.167 nan 8.250 nan 0.000 0.535 12 M N 1.403 120.893 119.600 -0.183 0.000 2.243 12 M HA 0.052 4.530 4.480 -0.003 0.000 0.341 12 M C -1.720 174.407 176.300 -0.287 0.000 1.130 12 M CA -1.550 53.571 55.300 -0.300 0.000 1.162 12 M CB 0.235 32.454 32.600 -0.634 0.000 1.497 12 M HN -0.209 nan 8.290 nan 0.000 0.456 13 P HA -0.219 nan 4.420 nan 0.000 0.216 13 P C 0.869 178.193 177.300 0.041 0.000 1.154 13 P CA 1.696 64.793 63.100 -0.006 0.000 0.865 13 P CB -0.159 31.593 31.700 0.086 0.000 0.789 14 F N -4.556 115.475 119.950 0.136 0.000 2.710 14 F HA 0.175 4.701 4.527 -0.002 0.000 0.298 14 F C 1.901 177.815 175.800 0.190 0.000 1.137 14 F CA -0.724 57.353 58.000 0.128 0.000 1.444 14 F CB -1.466 37.594 39.000 0.100 0.000 1.111 14 F HN -0.145 nan 8.300 nan 0.000 0.580 15 W N 2.118 123.262 121.300 -0.261 0.000 2.392 15 W HA -0.080 4.578 4.660 -0.003 0.000 0.279 15 W C 1.923 178.470 176.519 0.047 0.000 1.225 15 W CA 1.541 58.865 57.345 -0.035 0.000 1.233 15 W CB -0.364 29.056 29.460 -0.067 0.000 1.122 15 W HN 0.061 nan 8.180 nan 0.000 0.561 16 Q N 0.133 119.943 119.800 0.017 0.000 2.170 16 Q HA -0.161 4.178 4.340 -0.003 0.000 0.203 16 Q C 1.935 177.870 176.000 -0.109 0.000 0.976 16 Q CA 1.712 57.462 55.803 -0.088 0.000 0.858 16 Q CB -0.473 28.261 28.738 -0.007 0.000 0.907 16 Q HN 0.271 nan 8.270 nan 0.000 0.433 17 K N -0.677 119.713 120.400 -0.017 0.000 2.283 17 K HA 0.018 4.336 4.320 -0.003 0.000 0.202 17 K C 0.448 177.015 176.600 -0.055 0.000 1.048 17 K CA 0.352 56.636 56.287 -0.004 0.000 0.948 17 K CB 0.295 32.839 32.500 0.074 0.000 0.742 17 K HN -0.002 nan 8.250 nan 0.000 0.458 18 V N 0.000 119.840 119.914 -0.124 0.000 0.000 18 V HA 0.000 4.118 4.120 -0.003 0.000 0.000 18 V CA 0.000 62.196 62.300 -0.173 0.000 0.000 18 V CB 0.000 31.795 31.823 -0.046 0.000 0.000 18 V HN 0.000 nan 8.190 nan 0.000 0.000