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 2f3z_1_B DATA FIRST_RESID 1665 DATA SEQUENCE KFYATFLAAE 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 0.000 176.528 176.600 -0.119 0.000 0.988 1665 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 1665 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 1666 F N 0.301 120.312 119.950 0.101 0.000 2.069 1666 F HA -0.213 4.319 4.527 0.008 0.000 0.298 1666 F C 2.384 178.280 175.800 0.160 0.000 1.113 1666 F CA 1.607 59.672 58.000 0.109 0.000 1.214 1666 F CB -0.490 38.569 39.000 0.098 0.000 0.978 1666 F HN 0.105 nan 8.300 nan 0.000 0.474 1667 Y N 0.477 120.947 120.300 0.284 0.000 2.293 1667 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 1667 Y C 2.348 178.399 175.900 0.253 0.000 1.137 1667 Y CA 0.778 59.032 58.100 0.257 0.000 1.202 1667 Y CB -0.442 38.131 38.460 0.189 0.000 0.990 1667 Y HN 0.018 nan 8.280 nan 0.000 0.537 1668 A N -0.951 122.016 122.820 0.245 0.000 1.933 1668 A HA -0.189 4.133 4.320 0.003 0.000 0.218 1668 A C 2.205 179.820 177.584 0.052 0.000 1.175 1668 A CA 2.212 54.329 52.037 0.133 0.000 0.628 1668 A CB -1.209 17.845 19.000 0.091 0.000 0.814 1668 A HN 0.443 nan 8.150 nan 0.000 0.444 1669 T N -0.779 113.812 114.554 0.061 0.000 2.821 1669 T HA -0.109 4.243 4.350 0.003 0.000 0.267 1669 T C 1.568 176.289 174.700 0.036 0.000 1.046 1669 T CA 1.488 63.610 62.100 0.037 0.000 1.139 1669 T CB -0.368 68.534 68.868 0.056 0.000 0.871 1669 T HN 0.534 nan 8.240 nan 0.000 0.454 1670 F N 1.778 121.665 119.950 -0.105 0.000 2.134 1670 F HA 0.037 4.568 4.527 0.006 0.000 0.299 1670 F C 1.812 177.509 175.800 -0.171 0.000 1.097 1670 F CA 0.985 58.883 58.000 -0.171 0.000 1.264 1670 F CB -0.540 38.253 39.000 -0.345 0.000 1.001 1670 F HN 0.046 nan 8.300 nan 0.000 0.479 1671 L N 0.057 121.055 121.223 -0.375 0.000 2.083 1671 L HA -0.171 4.171 4.340 0.003 0.000 0.209 1671 L C 2.822 179.585 176.870 -0.179 0.000 1.083 1671 L CA 1.062 55.699 54.840 -0.339 0.000 0.752 1671 L CB -1.183 40.831 42.059 -0.076 0.000 0.899 1671 L HN 0.285 nan 8.230 nan 0.000 0.433 1672 A N 0.128 122.887 122.820 -0.102 0.000 1.902 1672 A HA -0.181 4.141 4.320 0.003 0.000 0.217 1672 A C 2.493 180.062 177.584 -0.025 0.000 1.181 1672 A CA 1.736 53.744 52.037 -0.048 0.000 0.623 1672 A CB -0.640 18.320 19.000 -0.068 0.000 0.818 1672 A HN 0.402 nan 8.150 nan 0.000 0.443 1673 A N -0.741 122.026 122.820 -0.089 0.000 2.067 1673 A HA -0.053 4.269 4.320 0.003 0.000 0.219 1673 A C 1.908 179.477 177.584 -0.025 0.000 1.158 1673 A CA 1.938 53.962 52.037 -0.021 0.000 0.661 1673 A CB -0.334 18.637 19.000 -0.047 0.000 0.801 1673 A HN 0.517 nan 8.150 nan 0.000 0.452 1674 E N -1.168 118.899 120.200 -0.222 0.000 2.107 1674 E HA -0.155 4.197 4.350 0.003 0.000 0.191 1674 E C 1.669 178.273 176.600 0.007 0.000 0.982 1674 E CA 1.114 57.382 56.400 -0.219 0.000 0.809 1674 E CB -0.501 28.953 29.700 -0.410 0.000 0.756 1674 E HN 0.620 nan 8.360 nan 0.000 0.459 1675 Y N -0.247 120.019 120.300 -0.057 0.000 2.207 1675 Y HA -0.198 4.353 4.550 0.001 0.000 0.287 1675 Y C 1.886 177.850 175.900 0.107 0.000 1.156 1675 Y CA 1.713 59.820 58.100 0.011 0.000 1.182 1675 Y CB -0.560 37.898 38.460 -0.003 0.000 0.979 1675 Y HN 0.205 nan 8.280 nan 0.000 0.521 1676 F N 0.679 120.779 119.950 0.250 0.000 2.098 1676 F HA -0.086 4.440 4.527 -0.001 0.000 0.294 1676 F C 2.369 178.289 175.800 0.201 0.000 1.107 1676 F CA 1.723 59.859 58.000 0.227 0.000 1.234 1676 F CB -0.627 38.437 39.000 0.106 0.000 1.002 1676 F HN -0.134 nan 8.300 nan 0.000 0.472 1677 R N 0.443 120.938 120.500 -0.008 0.000 2.094 1677 R HA -0.242 4.100 4.340 0.003 0.000 0.239 1677 R C 2.372 178.588 176.300 -0.141 0.000 1.137 1677 R CA 2.008 58.015 56.100 -0.154 0.000 0.943 1677 R CB -0.700 29.570 30.300 -0.050 0.000 0.850 1677 R HN 0.280 nan 8.270 nan 0.000 0.433 1678 K N 0.194 120.561 120.400 -0.056 0.000 2.113 1678 K HA -0.213 4.109 4.320 0.003 0.000 0.208 1678 K C 1.969 178.548 176.600 -0.035 0.000 1.047 1678 K CA 1.524 57.777 56.287 -0.056 0.000 0.928 1678 K CB -0.210 32.250 32.500 -0.066 0.000 0.716 1678 K HN 0.063 nan 8.250 nan 0.000 0.446 1679 F N 2.000 121.863 119.950 -0.145 0.000 2.113 1679 F HA -0.137 4.391 4.527 0.001 0.000 0.297 1679 F C 1.706 177.395 175.800 -0.184 0.000 1.103 1679 F CA 1.445 59.375 58.000 -0.117 0.000 1.248 1679 F CB -0.096 38.901 39.000 -0.004 0.000 0.999 1679 F HN -0.106 nan 8.300 nan 0.000 0.475 1680 K N 0.811 120.925 120.400 -0.477 0.000 2.280 1680 K HA -0.121 4.201 4.320 0.003 0.000 0.202 1680 K C 1.340 177.716 176.600 -0.373 0.000 1.047 1680 K CA 0.689 56.644 56.287 -0.553 0.000 0.942 1680 K CB -0.355 31.812 32.500 -0.555 0.000 0.739 1680 K HN 0.244 nan 8.250 nan 0.000 0.457 1681 K N 1.087 121.323 120.400 -0.273 0.000 3.065 1681 K HA 0.011 4.333 4.320 0.003 0.000 0.355 1681 K C 0.666 177.156 176.600 -0.183 0.000 1.026 1681 K CA 0.223 56.400 56.287 -0.183 0.000 1.177 1681 K CB -0.201 32.224 32.500 -0.125 0.000 1.076 1681 K HN -0.151 nan 8.250 nan 0.000 0.456 1682 R N 0.000 120.424 120.500 -0.127 0.000 0.000 1682 R HA 0.000 4.342 4.340 0.003 0.000 0.000 1682 R CA 0.000 56.036 56.100 -0.107 0.000 0.000 1682 R CB 0.000 30.257 30.300 -0.072 0.000 0.000 1682 R HN 0.000 nan 8.270 nan 0.000 0.000