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 1fme_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQYTAKYKGR TFRNEKELRD FIEKFKGR 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 4.307 4.350 -0.072 0.000 0.291 1 E C 0.000 176.546 176.600 -0.090 0.000 1.382 1 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 2 Q N 2.922 122.620 119.800 -0.171 0.000 2.544 2 Q HA -0.025 4.201 4.340 -0.189 0.000 0.194 2 Q C -0.002 175.838 176.000 -0.265 0.000 1.104 2 Q CA 0.060 55.684 55.803 -0.298 0.000 1.131 2 Q CB 1.160 29.561 28.738 -0.560 0.000 1.210 2 Q HN 0.092 8.256 8.270 -0.177 0.000 0.639 3 Y N -4.058 116.269 120.300 0.045 0.000 2.757 3 Y HA -0.079 4.498 4.550 0.044 0.000 0.344 3 Y C -0.049 175.894 175.900 0.071 0.000 1.263 3 Y CA -0.833 57.300 58.100 0.056 0.000 1.493 3 Y CB 0.140 38.640 38.460 0.067 0.000 1.342 3 Y HN 0.056 7.992 8.280 -0.574 0.000 0.627 4 T N -1.578 113.157 114.554 0.301 0.000 3.268 4 T HA -0.007 4.466 4.350 0.204 0.000 0.258 4 T C -0.370 174.496 174.700 0.277 0.000 0.966 4 T CA -2.426 59.811 62.100 0.228 0.000 0.952 4 T CB -1.150 67.785 68.868 0.113 0.000 1.132 4 T HN 0.047 8.442 8.240 0.259 0.000 0.536 5 A N 2.303 125.366 122.820 0.405 0.000 2.567 5 A HA -0.224 4.192 4.320 0.160 0.000 0.240 5 A C -1.321 176.530 177.584 0.445 0.000 1.053 5 A CA 0.935 53.169 52.037 0.328 0.000 0.755 5 A CB 0.438 19.661 19.000 0.373 0.000 0.978 5 A HN -0.214 8.234 8.150 0.614 0.070 0.507 6 K N 1.651 122.178 120.400 0.213 0.000 2.259 6 K HA 0.450 5.242 4.320 0.464 -0.194 0.252 6 K C -1.435 175.207 176.600 0.070 0.000 0.936 6 K CA -0.995 55.449 56.287 0.262 0.000 0.810 6 K CB 1.929 34.489 32.500 0.100 0.000 1.143 6 K HN -0.020 8.245 8.250 0.025 0.000 0.427 7 Y N 2.359 122.733 120.300 0.124 0.000 3.105 7 Y HA 0.051 4.665 4.550 0.107 0.000 0.216 7 Y C 0.524 176.521 175.900 0.160 0.000 0.943 7 Y CA 1.328 59.486 58.100 0.097 0.000 1.535 7 Y CB 1.985 40.377 38.460 -0.114 0.000 1.475 7 Y HN -0.006 8.599 8.280 0.542 0.000 0.435 8 K N 0.175 120.761 120.400 0.310 0.000 3.082 8 K HA 0.273 4.721 4.320 0.213 0.000 0.203 8 K C -0.052 176.606 176.600 0.097 0.000 1.177 8 K CA -0.767 55.648 56.287 0.214 0.000 1.041 8 K CB -0.326 32.325 32.500 0.252 0.000 1.312 8 K HN 0.191 8.586 8.250 0.241 0.000 0.526 9 G N -1.293 107.555 108.800 0.081 0.000 2.176 9 G HA2 -0.364 3.614 3.960 0.031 0.000 0.252 9 G HA3 -0.364 3.608 3.960 0.020 0.000 0.252 9 G C -1.115 173.776 174.900 -0.014 0.000 1.024 9 G CA 0.599 45.717 45.100 0.030 0.000 0.755 9 G HN 0.068 8.421 8.290 0.105 0.000 0.507 10 R N -1.091 119.398 120.500 -0.018 0.000 2.518 10 R HA 0.174 4.406 4.340 -0.180 0.000 0.296 10 R C -1.038 175.137 176.300 -0.208 0.000 1.080 10 R CA -1.313 54.674 56.100 -0.189 0.000 0.922 10 R CB 2.153 32.248 30.300 -0.342 0.000 1.184 10 R HN -0.338 7.952 8.270 0.070 0.021 0.445 11 T N 5.822 120.284 114.554 -0.153 0.000 2.926 11 T HA 0.126 4.717 4.350 0.212 -0.113 0.307 11 T C -0.495 174.081 174.700 -0.206 0.000 1.059 11 T CA 1.466 63.565 62.100 -0.001 0.000 1.122 11 T CB 0.715 69.586 68.868 0.005 0.000 0.972 11 T HN 0.253 8.409 8.240 -0.140 0.000 0.545 12 F N 5.264 125.281 119.950 0.111 0.000 2.426 12 F HA 0.134 4.680 4.527 0.033 0.000 0.348 12 F C -1.371 174.574 175.800 0.242 0.000 1.124 12 F CA -0.356 57.721 58.000 0.128 0.000 1.008 12 F CB 1.744 40.806 39.000 0.103 0.000 1.139 12 F HN 0.901 9.429 8.300 0.573 0.116 0.452 13 R N 2.366 122.957 120.500 0.152 0.000 2.700 13 R HA 0.197 4.463 4.340 -0.374 -0.150 0.377 13 R C -1.429 174.808 176.300 -0.106 0.000 1.130 13 R CA -1.378 54.653 56.100 -0.116 0.000 1.055 13 R CB 0.394 30.620 30.300 -0.123 0.000 1.387 13 R HN 0.305 8.607 8.270 0.052 0.000 0.580 14 N N -2.637 116.163 118.700 0.167 0.000 2.666 14 N HA 0.075 4.870 4.740 0.091 0.000 0.260 14 N C -1.115 174.591 175.510 0.326 0.000 1.077 14 N CA 0.366 53.523 53.050 0.178 0.000 1.026 14 N CB 1.210 39.756 38.487 0.098 0.000 1.653 14 N HN -0.528 8.041 8.380 0.432 0.070 0.533 15 E N 6.377 126.762 120.200 0.308 0.000 2.153 15 E HA -0.421 4.052 4.350 0.204 0.000 0.194 15 E C 1.437 178.117 176.600 0.132 0.000 0.988 15 E CA 3.890 60.417 56.400 0.211 0.000 0.811 15 E CB 0.384 30.181 29.700 0.163 0.000 0.746 15 E HN 0.702 9.223 8.360 0.268 0.000 0.466 16 K N -1.887 118.585 120.400 0.121 0.000 2.063 16 K HA -0.299 4.065 4.320 0.073 0.000 0.208 16 K C 2.410 179.079 176.600 0.115 0.000 1.048 16 K CA 3.020 59.362 56.287 0.092 0.000 0.928 16 K CB -0.322 32.223 32.500 0.076 0.000 0.713 16 K HN 0.122 8.431 8.250 0.124 0.016 0.442 17 E N -1.019 119.280 120.200 0.166 0.000 2.015 17 E HA -0.256 4.216 4.350 0.204 0.000 0.191 17 E C 2.232 178.983 176.600 0.252 0.000 0.991 17 E CA 2.566 59.113 56.400 0.246 0.000 0.802 17 E CB -0.405 29.480 29.700 0.308 0.000 0.759 17 E HN -0.793 7.661 8.360 0.173 0.010 0.447 18 L N 0.270 121.593 121.223 0.166 0.000 2.042 18 L HA -0.360 3.545 4.340 -0.725 0.000 0.210 18 L C 2.241 179.038 176.870 -0.122 0.000 1.076 18 L CA 2.978 57.666 54.840 -0.254 0.000 0.749 18 L CB -0.162 41.740 42.059 -0.262 0.000 0.893 18 L HN -0.412 7.979 8.230 0.269 0.000 0.432 19 R N -3.138 117.350 120.500 -0.020 0.000 2.193 19 R HA -0.296 4.025 4.340 -0.032 0.000 0.229 19 R C 1.159 177.464 176.300 0.009 0.000 1.110 19 R CA 2.568 58.663 56.100 -0.009 0.000 0.988 19 R CB -0.408 29.901 30.300 0.017 0.000 0.871 19 R HN 0.091 8.262 8.270 0.023 0.112 0.458 20 D N -2.033 118.397 120.400 0.050 0.000 2.380 20 D HA 0.037 4.695 4.640 0.029 0.000 0.212 20 D C 0.969 177.314 176.300 0.075 0.000 1.021 20 D CA 1.365 55.402 54.000 0.061 0.000 0.884 20 D CB 0.978 41.833 40.800 0.093 0.000 1.001 20 D HN -0.315 7.921 8.370 0.077 0.181 0.506 21 F N 2.086 122.007 119.950 -0.048 0.000 2.009 21 F HA -0.296 4.265 4.527 0.056 0.000 0.293 21 F C 1.330 177.094 175.800 -0.060 0.000 1.156 21 F CA 4.194 62.165 58.000 -0.047 0.000 1.168 21 F CB 0.437 39.316 39.000 -0.202 0.000 0.981 21 F HN 0.167 8.394 8.300 0.199 0.192 0.475 22 I N -1.266 119.252 120.570 -0.087 0.000 2.300 22 I HA -0.581 3.530 4.170 -0.097 0.000 0.252 22 I C 1.487 177.526 176.117 -0.130 0.000 1.119 22 I CA 3.978 65.219 61.300 -0.098 0.000 1.384 22 I CB -0.506 37.489 38.000 -0.009 0.000 1.062 22 I HN -0.534 7.695 8.210 0.031 0.000 0.426 23 E N -2.245 117.896 120.200 -0.098 0.000 2.150 23 E HA -0.295 4.015 4.350 -0.066 0.000 0.193 23 E C 1.902 178.448 176.600 -0.090 0.000 0.985 23 E CA 2.568 58.924 56.400 -0.074 0.000 0.814 23 E CB -0.077 29.599 29.700 -0.040 0.000 0.752 23 E HN -0.037 8.248 8.360 -0.077 0.028 0.466 24 K N -1.238 119.090 120.400 -0.120 0.000 2.063 24 K HA -0.073 4.212 4.320 -0.060 0.000 0.204 24 K C 1.828 178.370 176.600 -0.097 0.000 1.039 24 K CA 0.854 57.084 56.287 -0.096 0.000 0.957 24 K CB 0.666 33.114 32.500 -0.086 0.000 0.764 24 K HN -0.086 7.930 8.250 -0.149 0.144 0.447 25 F N 0.945 120.627 119.950 -0.446 0.000 2.733 25 F HA 0.085 4.457 4.527 -0.257 0.000 0.344 25 F C -0.481 175.165 175.800 -0.257 0.000 1.179 25 F CA -2.340 55.420 58.000 -0.401 0.000 1.316 25 F CB -1.002 37.556 39.000 -0.737 0.000 1.577 25 F HN 0.038 8.011 8.300 -0.378 0.099 0.591 26 K N 1.121 121.326 120.400 -0.325 0.000 2.280 26 K HA -0.118 4.146 4.320 -0.233 -0.084 0.202 26 K C 0.415 176.768 176.600 -0.411 0.000 1.047 26 K CA 1.221 57.333 56.287 -0.291 0.000 0.942 26 K CB 0.390 32.787 32.500 -0.172 0.000 0.739 26 K HN -0.331 7.710 8.250 -0.211 0.083 0.457 27 G N -0.933 107.516 108.800 -0.584 0.000 3.238 27 G HA2 -0.261 3.253 3.960 -0.742 0.000 0.684 27 G HA3 -0.261 3.427 3.960 -0.452 0.000 0.684 27 G C -1.489 173.256 174.900 -0.258 0.000 1.156 27 G CA -0.474 44.307 45.100 -0.531 0.000 1.048 27 G HN -0.208 7.686 8.290 -0.590 0.042 0.462 28 R N 0.000 120.389 120.500 -0.185 0.000 2.786 28 R HA 0.000 4.286 4.340 -0.091 0.000 0.208 28 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 28 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 28 R HN 0.000 8.152 8.270 -0.197 0.000 0.535