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 1eba_1_C DATA FIRST_RESID 3 DATA SEQUENCE TXScHFGPLT WVcKPQ 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.674 174.700 -0.043 0.000 1.109 3 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 3 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 6 c N 4.997 123.594 118.600 -0.006 0.000 2.534 6 c HA 0.893 5.465 4.570 0.003 0.000 0.385 6 c C 0.405 174.639 174.090 0.241 0.000 1.264 6 c CA -0.224 56.129 56.329 0.039 0.000 2.342 6 c CB -0.255 42.118 42.510 -0.228 0.000 2.564 6 c HN 0.999 nan 8.230 nan 0.000 0.603 7 H N -1.047 118.217 119.070 0.323 0.000 3.046 7 H HA 0.374 4.932 4.556 0.002 0.000 0.363 7 H C -1.350 174.175 175.328 0.329 0.000 1.203 7 H CA -1.003 55.195 56.048 0.249 0.000 1.169 7 H CB 0.134 29.946 29.762 0.084 0.000 1.851 7 H HN 0.367 nan 8.280 nan 0.000 0.546 8 F N 1.656 121.695 119.950 0.148 0.000 2.604 8 F HA 0.292 4.821 4.527 0.003 0.000 0.393 8 F C 1.410 177.183 175.800 -0.045 0.000 1.043 8 F CA 1.272 59.199 58.000 -0.122 0.000 1.227 8 F CB 0.017 38.941 39.000 -0.126 0.000 1.016 8 F HN 0.738 nan 8.300 nan 0.000 0.556 9 G N 3.836 112.670 108.800 0.058 0.000 2.932 9 G HA2 0.551 4.513 3.960 0.003 0.000 0.283 9 G HA3 0.551 4.513 3.960 0.003 0.000 0.283 9 G C -1.968 172.923 174.900 -0.016 0.000 1.336 9 G CA -1.095 44.020 45.100 0.024 0.000 1.056 9 G HN 0.352 nan 8.290 nan 0.000 0.522 10 P HA 0.002 nan 4.420 nan 0.000 0.214 10 P C 1.842 179.108 177.300 -0.057 0.000 1.162 10 P CA 0.377 63.461 63.100 -0.027 0.000 0.879 10 P CB 0.290 31.986 31.700 -0.007 0.000 0.786 11 L N -2.376 118.819 121.223 -0.046 0.000 2.084 11 L HA 0.138 4.480 4.340 0.003 0.000 0.202 11 L C 1.255 178.074 176.870 -0.085 0.000 1.074 11 L CA 1.615 56.422 54.840 -0.054 0.000 0.757 11 L CB -0.790 41.254 42.059 -0.026 0.000 0.918 11 L HN 0.151 nan 8.230 nan 0.000 0.444 12 T N -3.429 111.080 114.554 -0.075 0.000 2.653 12 T HA 0.189 4.541 4.350 0.003 0.000 0.306 12 T C -1.890 172.786 174.700 -0.040 0.000 1.426 12 T CA -0.783 61.248 62.100 -0.115 0.000 1.008 12 T CB 0.032 68.886 68.868 -0.024 0.000 1.692 12 T HN 0.086 nan 8.240 nan 0.000 0.483 13 W N 0.871 122.180 121.300 0.014 0.000 2.582 13 W HA 0.355 5.016 4.660 0.002 0.000 0.336 13 W C -0.047 176.411 176.519 -0.101 0.000 1.152 13 W CA -0.118 57.223 57.345 -0.007 0.000 1.347 13 W CB 0.202 29.667 29.460 0.008 0.000 1.173 13 W HN 0.309 nan 8.180 nan 0.000 0.575 14 V N 3.787 123.741 119.914 0.067 0.000 2.380 14 V HA 0.232 4.354 4.120 0.003 0.000 0.286 14 V C -0.642 175.356 176.094 -0.160 0.000 1.015 14 V CA -1.039 61.155 62.300 -0.176 0.000 0.834 14 V CB 0.831 32.352 31.823 -0.503 0.000 1.009 14 V HN 0.595 nan 8.190 nan 0.000 0.428 15 c N 5.776 124.366 118.600 -0.017 0.000 2.264 15 c HA 0.561 5.133 4.570 0.003 0.000 0.322 15 c C 0.495 174.604 174.090 0.031 0.000 1.210 15 c CA -1.427 54.907 56.329 0.008 0.000 1.539 15 c CB -0.053 42.439 42.510 -0.030 0.000 2.167 15 c HN 0.958 nan 8.230 nan 0.000 0.463 16 K N 2.499 122.941 120.400 0.070 0.000 2.087 16 K HA 0.711 5.033 4.320 0.003 0.000 0.255 16 K C -2.899 173.720 176.600 0.032 0.000 0.988 16 K CA -1.106 55.215 56.287 0.057 0.000 0.915 16 K CB 0.220 32.768 32.500 0.079 0.000 1.043 16 K HN 0.203 nan 8.250 nan 0.000 0.457 17 P HA 0.025 nan 4.420 nan 0.000 0.274 17 P C -0.940 176.363 177.300 0.006 0.000 1.246 17 P CA -0.511 62.592 63.100 0.006 0.000 0.795 17 P CB 0.708 32.410 31.700 0.003 0.000 1.006 18 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 18 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 18 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 18 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 18 Q HN 0.000 nan 8.270 nan 0.000 0.481