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 2be6_1_F DATA FIRST_RESID 1615 DATA SEQUENCE VGKFYATFLI QEYFRKFKKR KE 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 1615 V HA 0.000 nan 4.120 nan 0.000 0.244 1615 V C 0.000 176.115 176.094 0.035 0.000 1.182 1615 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1615 V CB 0.000 31.832 31.823 0.015 0.000 1.184 1616 G N 3.264 112.093 108.800 0.048 0.000 3.192 1616 G HA2 0.446 4.408 3.960 0.003 0.000 0.239 1616 G HA3 0.446 4.408 3.960 0.003 0.000 0.239 1616 G C 0.355 175.305 174.900 0.082 0.000 1.084 1616 G CA 0.110 45.244 45.100 0.056 0.000 0.784 1616 G HN 0.522 nan 8.290 nan 0.000 0.540 1617 K N 0.146 120.605 120.400 0.099 0.000 2.397 1617 K HA 0.315 4.637 4.320 0.003 0.000 0.253 1617 K C -0.335 176.380 176.600 0.191 0.000 0.932 1617 K CA -1.119 55.261 56.287 0.155 0.000 0.795 1617 K CB 2.195 34.792 32.500 0.162 0.000 1.159 1617 K HN -0.006 nan 8.250 nan 0.000 0.424 1618 F N 1.952 121.965 119.950 0.104 0.000 2.134 1618 F HA -0.281 4.247 4.527 0.002 0.000 0.299 1618 F C 1.975 177.878 175.800 0.173 0.000 1.097 1618 F CA 1.559 59.627 58.000 0.114 0.000 1.264 1618 F CB 0.016 39.070 39.000 0.091 0.000 1.001 1618 F HN 0.702 nan 8.300 nan 0.000 0.479 1619 Y N 0.844 121.356 120.300 0.355 0.000 2.207 1619 Y HA -0.192 4.359 4.550 0.002 0.000 0.287 1619 Y C 2.341 178.375 175.900 0.223 0.000 1.156 1619 Y CA 1.204 59.480 58.100 0.294 0.000 1.182 1619 Y CB -0.931 37.644 38.460 0.191 0.000 0.979 1619 Y HN 0.125 nan 8.280 nan 0.000 0.521 1620 A N -1.034 121.868 122.820 0.136 0.000 1.908 1620 A HA -0.210 4.111 4.320 0.003 0.000 0.218 1620 A C 2.265 179.808 177.584 -0.068 0.000 1.181 1620 A CA 2.332 54.377 52.037 0.014 0.000 0.627 1620 A CB -1.265 17.765 19.000 0.051 0.000 0.818 1620 A HN 0.474 nan 8.150 nan 0.000 0.445 1621 T N -0.806 113.691 114.554 -0.095 0.000 2.777 1621 T HA -0.104 4.247 4.350 0.003 0.000 0.266 1621 T C 1.589 176.202 174.700 -0.144 0.000 1.040 1621 T CA 1.441 63.452 62.100 -0.149 0.000 1.141 1621 T CB -0.409 68.309 68.868 -0.250 0.000 0.868 1621 T HN 0.534 nan 8.240 nan 0.000 0.444 1622 F N 2.000 121.761 119.950 -0.314 0.000 2.095 1622 F HA -0.105 4.423 4.527 0.001 0.000 0.298 1622 F C 1.899 177.569 175.800 -0.218 0.000 1.104 1622 F CA 1.230 59.090 58.000 -0.232 0.000 1.232 1622 F CB -0.615 38.286 39.000 -0.165 0.000 0.987 1622 F HN 0.040 nan 8.300 nan 0.000 0.475 1623 L N 0.130 121.114 121.223 -0.398 0.000 2.012 1623 L HA -0.270 4.072 4.340 0.003 0.000 0.210 1623 L C 2.549 179.241 176.870 -0.297 0.000 1.073 1623 L CA 1.767 56.337 54.840 -0.451 0.000 0.748 1623 L CB -0.750 41.125 42.059 -0.307 0.000 0.891 1623 L HN 0.245 nan 8.230 nan 0.000 0.431 1624 I N -0.762 119.713 120.570 -0.159 0.000 2.163 1624 I HA -0.337 3.835 4.170 0.003 0.000 0.243 1624 I C 2.686 178.861 176.117 0.097 0.000 1.085 1624 I CA 1.443 62.745 61.300 0.003 0.000 1.347 1624 I CB -0.347 37.677 38.000 0.041 0.000 1.044 1624 I HN 0.341 nan 8.210 nan 0.000 0.408 1625 Q N 0.208 119.998 119.800 -0.018 0.000 2.124 1625 Q HA -0.193 4.148 4.340 0.003 0.000 0.202 1625 Q C 2.100 178.088 176.000 -0.019 0.000 0.977 1625 Q CA 1.080 56.896 55.803 0.022 0.000 0.850 1625 Q CB -0.087 28.620 28.738 -0.053 0.000 0.901 1625 Q HN 0.452 nan 8.270 nan 0.000 0.429 1626 E N 0.146 120.190 120.200 -0.259 0.000 2.204 1626 E HA -0.157 4.194 4.350 0.003 0.000 0.194 1626 E C 1.556 178.113 176.600 -0.072 0.000 0.989 1626 E CA 0.651 56.884 56.400 -0.278 0.000 0.824 1626 E CB -0.236 29.057 29.700 -0.677 0.000 0.756 1626 E HN 0.514 nan 8.360 nan 0.000 0.477 1627 Y N -0.136 120.025 120.300 -0.232 0.000 2.128 1627 Y HA -0.308 4.243 4.550 0.002 0.000 0.284 1627 Y C 1.974 177.716 175.900 -0.263 0.000 1.154 1627 Y CA 1.135 59.063 58.100 -0.288 0.000 1.149 1627 Y CB -0.085 38.110 38.460 -0.441 0.000 0.976 1627 Y HN -0.052 nan 8.280 nan 0.000 0.505 1628 F N -0.274 119.678 119.950 0.003 0.000 2.163 1628 F HA -0.093 4.435 4.527 0.002 0.000 0.297 1628 F C 2.639 178.461 175.800 0.037 0.000 1.094 1628 F CA 1.300 59.277 58.000 -0.038 0.000 1.290 1628 F CB -0.687 38.280 39.000 -0.054 0.000 1.017 1628 F HN -0.123 nan 8.300 nan 0.000 0.483 1629 R N 0.986 121.593 120.500 0.179 0.000 2.094 1629 R HA -0.185 4.157 4.340 0.003 0.000 0.239 1629 R C 2.140 178.480 176.300 0.067 0.000 1.137 1629 R CA 1.792 57.949 56.100 0.095 0.000 0.943 1629 R CB -0.217 30.108 30.300 0.041 0.000 0.850 1629 R HN 0.231 nan 8.270 nan 0.000 0.433 1630 K N -0.575 119.859 120.400 0.057 0.000 2.148 1630 K HA -0.157 4.165 4.320 0.003 0.000 0.204 1630 K C 1.976 178.608 176.600 0.052 0.000 1.050 1630 K CA 1.152 57.468 56.287 0.047 0.000 0.942 1630 K CB -0.296 32.236 32.500 0.052 0.000 0.724 1630 K HN 0.170 nan 8.250 nan 0.000 0.446 1631 F N 2.980 122.895 119.950 -0.060 0.000 2.075 1631 F HA -0.168 4.362 4.527 0.005 0.000 0.297 1631 F C 1.994 177.770 175.800 -0.041 0.000 1.113 1631 F CA 1.507 59.457 58.000 -0.083 0.000 1.218 1631 F CB -0.049 38.835 39.000 -0.193 0.000 0.984 1631 F HN -0.198 nan 8.300 nan 0.000 0.472 1632 K N 0.453 120.802 120.400 -0.085 0.000 2.113 1632 K HA -0.200 4.121 4.320 0.003 0.000 0.208 1632 K C 2.086 178.565 176.600 -0.201 0.000 1.047 1632 K CA 1.455 57.651 56.287 -0.150 0.000 0.928 1632 K CB -0.314 32.209 32.500 0.038 0.000 0.716 1632 K HN 0.349 nan 8.250 nan 0.000 0.446 1633 K N 0.590 120.910 120.400 -0.132 0.000 2.044 1633 K HA -0.043 4.279 4.320 0.003 0.000 0.204 1633 K C 2.163 178.682 176.600 -0.135 0.000 1.049 1633 K CA 0.751 56.978 56.287 -0.099 0.000 0.945 1633 K CB -0.127 32.349 32.500 -0.041 0.000 0.724 1633 K HN 0.158 nan 8.250 nan 0.000 0.440 1634 R N 1.099 121.497 120.500 -0.171 0.000 2.127 1634 R HA -0.096 4.246 4.340 0.003 0.000 0.238 1634 R C 2.251 178.416 176.300 -0.224 0.000 1.134 1634 R CA 1.022 57.022 56.100 -0.167 0.000 0.975 1634 R CB -0.116 30.102 30.300 -0.137 0.000 0.865 1634 R HN 0.107 nan 8.270 nan 0.000 0.447 1635 K N 0.655 120.831 120.400 -0.373 0.000 2.020 1635 K HA -0.139 4.183 4.320 0.003 0.000 0.212 1635 K C 1.529 178.026 176.600 -0.171 0.000 1.050 1635 K CA 1.846 57.942 56.287 -0.320 0.000 0.929 1635 K CB -0.425 31.826 32.500 -0.415 0.000 0.714 1635 K HN 0.368 nan 8.250 nan 0.000 0.443 1636 E N 0.000 120.114 120.200 -0.143 0.000 2.725 1636 E HA 0.000 4.352 4.350 0.003 0.000 0.291 1636 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 1636 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 1636 E HN 0.000 nan 8.360 nan 0.000 0.440