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 2f3y_1_B DATA FIRST_RESID 1665 DATA SEQUENCE KFYATFLIQE YFRKFKKR 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 1665 K HA 0.000 nan 4.320 nan 0.000 0.191 1665 K C 0.000 176.551 176.600 -0.082 0.000 0.988 1665 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 1665 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 1666 F N 0.303 120.310 119.950 0.096 0.000 2.069 1666 F HA -0.219 4.311 4.527 0.005 0.000 0.298 1666 F C 2.389 178.281 175.800 0.153 0.000 1.113 1666 F CA 1.601 59.664 58.000 0.105 0.000 1.214 1666 F CB -0.389 38.670 39.000 0.099 0.000 0.978 1666 F HN 0.076 nan 8.300 nan 0.000 0.474 1667 Y N 0.431 120.904 120.300 0.288 0.000 2.263 1667 Y HA -0.125 4.423 4.550 -0.003 0.000 0.292 1667 Y C 2.363 178.412 175.900 0.249 0.000 1.130 1667 Y CA 0.828 59.083 58.100 0.258 0.000 1.179 1667 Y CB -0.489 38.085 38.460 0.190 0.000 0.998 1667 Y HN 0.016 nan 8.280 nan 0.000 0.532 1668 A N -0.845 122.118 122.820 0.239 0.000 1.940 1668 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 1668 A C 2.202 179.812 177.584 0.044 0.000 1.176 1668 A CA 2.302 54.412 52.037 0.121 0.000 0.631 1668 A CB -1.256 17.792 19.000 0.080 0.000 0.814 1668 A HN 0.463 nan 8.150 nan 0.000 0.446 1669 T N -0.751 113.841 114.554 0.064 0.000 2.746 1669 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 1669 T C 1.596 176.317 174.700 0.034 0.000 1.039 1669 T CA 1.552 63.679 62.100 0.045 0.000 1.142 1669 T CB -0.397 68.517 68.868 0.076 0.000 0.866 1669 T HN 0.546 nan 8.240 nan 0.000 0.444 1670 F N 1.900 121.787 119.950 -0.105 0.000 2.134 1670 F HA -0.013 4.516 4.527 0.003 0.000 0.299 1670 F C 1.856 177.556 175.800 -0.167 0.000 1.097 1670 F CA 1.024 58.920 58.000 -0.173 0.000 1.264 1670 F CB -0.620 38.168 39.000 -0.353 0.000 1.001 1670 F HN 0.049 nan 8.300 nan 0.000 0.479 1671 L N 0.044 121.002 121.223 -0.440 0.000 2.079 1671 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 1671 L C 2.503 179.237 176.870 -0.226 0.000 1.081 1671 L CA 1.456 56.054 54.840 -0.404 0.000 0.752 1671 L CB -0.671 41.322 42.059 -0.111 0.000 0.896 1671 L HN 0.229 nan 8.230 nan 0.000 0.433 1672 I N -0.807 119.693 120.570 -0.117 0.000 2.286 1672 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 1672 I C 2.549 178.697 176.117 0.052 0.000 1.104 1672 I CA 1.152 62.455 61.300 0.004 0.000 1.397 1672 I CB -0.273 37.722 38.000 -0.009 0.000 1.072 1672 I HN 0.319 nan 8.210 nan 0.000 0.417 1673 Q N 0.280 120.047 119.800 -0.055 0.000 2.167 1673 Q HA -0.255 4.085 4.340 -0.001 0.000 0.202 1673 Q C 2.054 178.025 176.000 -0.048 0.000 0.970 1673 Q CA 1.420 57.217 55.803 -0.010 0.000 0.855 1673 Q CB -0.102 28.628 28.738 -0.013 0.000 0.911 1673 Q HN 0.345 nan 8.270 nan 0.000 0.438 1674 E N 0.468 120.497 120.200 -0.286 0.000 2.072 1674 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 1674 E C 1.649 178.202 176.600 -0.079 0.000 0.985 1674 E CA 1.148 57.367 56.400 -0.301 0.000 0.801 1674 E CB -0.355 28.966 29.700 -0.632 0.000 0.750 1674 E HN 0.452 nan 8.360 nan 0.000 0.452 1675 Y N -0.111 120.127 120.300 -0.103 0.000 2.128 1675 Y HA -0.223 4.326 4.550 -0.001 0.000 0.284 1675 Y C 1.970 177.924 175.900 0.091 0.000 1.154 1675 Y CA 1.994 60.088 58.100 -0.009 0.000 1.149 1675 Y CB -0.784 37.669 38.460 -0.012 0.000 0.976 1675 Y HN 0.178 nan 8.280 nan 0.000 0.505 1676 F N 1.181 120.963 119.950 -0.280 0.000 2.134 1676 F HA -0.133 4.392 4.527 -0.004 0.000 0.299 1676 F C 2.439 178.144 175.800 -0.157 0.000 1.097 1676 F CA 1.816 59.651 58.000 -0.275 0.000 1.264 1676 F CB -0.497 38.464 39.000 -0.066 0.000 1.001 1676 F HN -0.042 nan 8.300 nan 0.000 0.479 1677 R N 0.194 120.638 120.500 -0.093 0.000 2.091 1677 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 1677 R C 2.401 178.576 176.300 -0.208 0.000 1.136 1677 R CA 1.757 57.770 56.100 -0.145 0.000 0.959 1677 R CB -0.438 29.831 30.300 -0.051 0.000 0.856 1677 R HN 0.284 nan 8.270 nan 0.000 0.437 1678 K N 0.204 120.493 120.400 -0.185 0.000 2.026 1678 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 1678 K C 1.975 178.452 176.600 -0.206 0.000 1.048 1678 K CA 1.396 57.590 56.287 -0.155 0.000 0.929 1678 K CB -0.253 32.196 32.500 -0.085 0.000 0.713 1678 K HN 0.024 nan 8.250 nan 0.000 0.439 1679 F N 2.521 122.168 119.950 -0.504 0.000 2.091 1679 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 1679 F C 1.800 177.353 175.800 -0.412 0.000 1.103 1679 F CA 1.680 59.387 58.000 -0.489 0.000 1.228 1679 F CB -0.098 38.490 39.000 -0.686 0.000 0.984 1679 F HN -0.035 nan 8.300 nan 0.000 0.477 1680 K N 0.998 121.035 120.400 -0.605 0.000 2.209 1680 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 1680 K C 1.498 177.854 176.600 -0.406 0.000 1.048 1680 K CA 0.970 56.903 56.287 -0.590 0.000 0.940 1680 K CB -0.400 31.795 32.500 -0.509 0.000 0.729 1680 K HN 0.394 nan 8.250 nan 0.000 0.451 1681 K N 1.033 121.247 120.400 -0.310 0.000 2.412 1681 K HA -0.034 4.286 4.320 -0.001 0.000 0.245 1681 K C 0.937 177.411 176.600 -0.211 0.000 1.054 1681 K CA 0.012 56.174 56.287 -0.209 0.000 1.116 1681 K CB -0.199 32.213 32.500 -0.147 0.000 1.437 1681 K HN -0.148 nan 8.250 nan 0.000 0.542 1682 R N 0.000 120.408 120.500 -0.153 0.000 0.000 1682 R HA 0.000 4.340 4.340 -0.001 0.000 0.000 1682 R CA 0.000 56.022 56.100 -0.129 0.000 0.000 1682 R CB 0.000 30.251 30.300 -0.082 0.000 0.000 1682 R HN 0.000 nan 8.270 nan 0.000 0.000