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_E DATA FIRST_RESID 1612 DATA SEQUENCE EVTVGKFYAT FLIQ 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 1612 E HA 0.000 nan 4.350 nan 0.000 0.291 1612 E C 0.000 176.623 176.600 0.039 0.000 1.382 1612 E CA 0.000 56.416 56.400 0.027 0.000 0.976 1612 E CB 0.000 29.707 29.700 0.011 0.000 0.812 1613 V N -0.411 119.524 119.914 0.035 0.000 2.548 1613 V HA -0.053 4.063 4.120 -0.006 0.000 0.249 1613 V C 2.344 178.464 176.094 0.042 0.000 1.055 1613 V CA 2.751 65.071 62.300 0.033 0.000 1.065 1613 V CB -0.509 31.324 31.823 0.018 0.000 0.681 1613 V HN 0.454 nan 8.190 nan 0.000 0.462 1614 T N 1.351 115.941 114.554 0.060 0.000 2.622 1614 T HA -0.179 4.168 4.350 -0.006 0.000 0.266 1614 T C 2.006 176.830 174.700 0.206 0.000 1.047 1614 T CA 2.348 64.505 62.100 0.095 0.000 1.159 1614 T CB -0.531 68.426 68.868 0.148 0.000 0.863 1614 T HN 0.399 nan 8.240 nan 0.000 0.422 1615 V N 1.516 121.563 119.914 0.221 0.000 2.324 1615 V HA -0.196 3.921 4.120 -0.006 0.000 0.250 1615 V C 2.855 179.089 176.094 0.233 0.000 1.060 1615 V CA 2.030 64.477 62.300 0.246 0.000 1.042 1615 V CB -1.506 30.374 31.823 0.094 0.000 0.650 1615 V HN 0.650 nan 8.190 nan 0.000 0.450 1616 G N -0.320 108.567 108.800 0.144 0.000 2.469 1616 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.220 1616 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.220 1616 G C 1.670 176.655 174.900 0.142 0.000 1.136 1616 G CA 1.142 46.325 45.100 0.140 0.000 0.759 1616 G HN 0.506 nan 8.290 nan 0.000 0.562 1617 K N -0.532 119.904 120.400 0.060 0.000 2.025 1617 K HA 0.064 4.381 4.320 -0.006 0.000 0.207 1617 K C 2.199 178.779 176.600 -0.034 0.000 1.049 1617 K CA 0.959 57.215 56.287 -0.050 0.000 0.933 1617 K CB -0.309 32.069 32.500 -0.202 0.000 0.714 1617 K HN 0.287 nan 8.250 nan 0.000 0.438 1618 F N -0.302 119.708 119.950 0.099 0.000 2.095 1618 F HA -0.225 4.300 4.527 -0.004 0.000 0.298 1618 F C 2.344 178.246 175.800 0.171 0.000 1.104 1618 F CA 1.322 59.390 58.000 0.113 0.000 1.232 1618 F CB -0.602 38.456 39.000 0.097 0.000 0.987 1618 F HN 0.053 nan 8.300 nan 0.000 0.475 1619 Y N 0.071 120.517 120.300 0.243 0.000 2.263 1619 Y HA -0.004 4.543 4.550 -0.004 0.000 0.292 1619 Y C 2.334 178.365 175.900 0.219 0.000 1.130 1619 Y CA 0.689 58.908 58.100 0.199 0.000 1.179 1619 Y CB -0.706 37.823 38.460 0.115 0.000 0.998 1619 Y HN -0.010 nan 8.280 nan 0.000 0.532 1620 A N -0.853 122.086 122.820 0.198 0.000 1.902 1620 A HA -0.199 4.118 4.320 -0.006 0.000 0.217 1620 A C 2.243 179.849 177.584 0.037 0.000 1.181 1620 A CA 2.355 54.447 52.037 0.093 0.000 0.623 1620 A CB -1.273 17.770 19.000 0.073 0.000 0.818 1620 A HN 0.446 nan 8.150 nan 0.000 0.443 1621 T N -0.643 113.946 114.554 0.057 0.000 2.684 1621 T HA -0.174 4.173 4.350 -0.006 0.000 0.267 1621 T C 1.625 176.340 174.700 0.026 0.000 1.036 1621 T CA 1.589 63.711 62.100 0.037 0.000 1.148 1621 T CB -0.489 68.415 68.868 0.060 0.000 0.863 1621 T HN 0.506 nan 8.240 nan 0.000 0.436 1622 F N 1.833 121.729 119.950 -0.090 0.000 2.091 1622 F HA -0.126 4.399 4.527 -0.003 0.000 0.299 1622 F C 1.940 177.617 175.800 -0.205 0.000 1.103 1622 F CA 1.267 59.170 58.000 -0.162 0.000 1.228 1622 F CB -0.462 38.375 39.000 -0.272 0.000 0.984 1622 F HN 0.047 nan 8.300 nan 0.000 0.477 1623 L N 0.016 121.099 121.223 -0.234 0.000 2.042 1623 L HA -0.252 4.085 4.340 -0.006 0.000 0.210 1623 L C 2.495 179.225 176.870 -0.233 0.000 1.076 1623 L CA 1.573 56.256 54.840 -0.262 0.000 0.749 1623 L CB -0.747 41.251 42.059 -0.102 0.000 0.893 1623 L HN 0.226 nan 8.230 nan 0.000 0.432 1624 I N -0.243 120.237 120.570 -0.151 0.000 2.142 1624 I HA -0.263 3.904 4.170 -0.006 0.000 0.240 1624 I C 2.173 178.199 176.117 -0.152 0.000 1.078 1624 I CA 1.110 62.341 61.300 -0.115 0.000 1.343 1624 I CB -0.749 37.212 38.000 -0.066 0.000 1.046 1624 I HN 0.384 nan 8.210 nan 0.000 0.405 1625 Q N 0.000 119.691 119.800 -0.181 0.000 2.315 1625 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 1625 Q CA 0.000 55.685 55.803 -0.196 0.000 1.022 1625 Q CB 0.000 28.647 28.738 -0.152 0.000 1.108 1625 Q HN 0.000 nan 8.270 nan 0.000 0.481