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 3i89_1_B DATA FIRST_RESID 13 DATA SEQUENCE SVVGFLSQRG LHG 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.781 174.600 0.301 0.000 1.055 13 S CA 0.000 58.314 58.200 0.191 0.000 1.107 13 S CB 0.000 63.255 63.200 0.091 0.000 0.593 14 V N 3.583 123.611 119.914 0.190 0.000 2.546 14 V HA -0.068 4.052 4.120 0.000 0.000 0.254 14 V C 1.802 178.005 176.094 0.182 0.000 1.076 14 V CA 2.061 64.462 62.300 0.169 0.000 1.087 14 V CB -1.518 30.348 31.823 0.072 0.000 0.674 14 V HN 0.681 nan 8.190 nan 0.000 0.470 15 V N 1.910 121.901 119.914 0.129 0.000 2.238 15 V HA 0.017 4.137 4.120 0.000 0.000 0.235 15 V C 2.998 179.128 176.094 0.060 0.000 1.037 15 V CA 2.303 64.650 62.300 0.077 0.000 0.991 15 V CB -1.776 30.071 31.823 0.041 0.000 0.638 15 V HN 0.561 nan 8.190 nan 0.000 0.457 16 G N -0.011 108.785 108.800 -0.006 0.000 2.816 16 G HA2 -0.370 3.590 3.960 0.000 0.000 0.229 16 G HA3 -0.370 3.590 3.960 0.000 0.000 0.229 16 G C 1.430 176.234 174.900 -0.160 0.000 1.158 16 G CA 2.080 47.098 45.100 -0.137 0.000 0.761 16 G HN 0.442 nan 8.290 nan 0.000 0.636 17 F N 0.197 120.147 119.950 0.001 0.000 2.102 17 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 17 F C 2.533 178.336 175.800 0.004 0.000 1.105 17 F CA 1.307 59.307 58.000 0.001 0.000 1.239 17 F CB -0.535 38.465 39.000 -0.000 0.000 0.991 17 F HN 0.145 nan 8.300 nan 0.000 0.474 18 L N -1.434 119.913 121.223 0.207 0.000 2.418 18 L HA 0.012 4.352 4.340 0.000 0.000 0.218 18 L C 1.721 178.638 176.870 0.079 0.000 1.125 18 L CA 0.826 55.744 54.840 0.129 0.000 0.835 18 L CB -0.155 41.967 42.059 0.105 0.000 0.953 18 L HN 0.007 nan 8.230 nan 0.000 0.454 19 S N -0.893 114.842 115.700 0.058 0.000 2.556 19 S HA -0.011 4.459 4.470 0.000 0.000 0.216 19 S C 1.312 175.929 174.600 0.029 0.000 0.970 19 S CA 0.359 58.580 58.200 0.035 0.000 0.912 19 S CB 0.320 63.533 63.200 0.021 0.000 0.790 19 S HN 0.668 nan 8.310 nan 0.000 0.504 20 Q N 1.347 121.168 119.800 0.035 0.000 2.391 20 Q HA 0.164 4.504 4.340 0.000 0.000 0.243 20 Q C 1.518 177.549 176.000 0.051 0.000 0.874 20 Q CA 0.007 55.825 55.803 0.024 0.000 0.950 20 Q CB -0.228 28.504 28.738 -0.009 0.000 1.103 20 Q HN 0.381 nan 8.270 nan 0.000 0.544 21 R N 0.321 120.866 120.500 0.074 0.000 2.366 21 R HA 0.132 4.472 4.340 0.000 0.000 0.201 21 R C 1.101 177.454 176.300 0.089 0.000 1.057 21 R CA 1.025 57.179 56.100 0.089 0.000 1.086 21 R CB -0.165 30.195 30.300 0.099 0.000 0.914 21 R HN 0.310 nan 8.270 nan 0.000 0.476 22 G N 1.091 109.934 108.800 0.072 0.000 2.564 22 G HA2 -0.040 3.920 3.960 0.000 0.000 0.212 22 G HA3 -0.040 3.920 3.960 0.000 0.000 0.212 22 G C 1.043 175.995 174.900 0.087 0.000 1.199 22 G CA -0.076 45.064 45.100 0.067 0.000 0.832 22 G HN 0.093 nan 8.290 nan 0.000 0.565 23 L N 0.530 121.796 121.223 0.071 0.000 1.987 23 L HA -0.120 4.220 4.340 0.000 0.000 0.230 23 L C 1.421 178.393 176.870 0.171 0.000 1.089 23 L CA 2.233 57.121 54.840 0.081 0.000 0.802 23 L CB -1.582 40.506 42.059 0.048 0.000 0.905 23 L HN 0.703 nan 8.230 nan 0.000 0.441 24 H N -1.282 117.795 119.070 0.011 0.000 3.359 24 H HA -0.027 4.529 4.556 0.000 0.000 0.323 24 H C -0.098 175.236 175.328 0.010 0.000 1.368 24 H CA 0.443 56.500 56.048 0.014 0.000 1.351 24 H CB -1.272 28.497 29.762 0.012 0.000 1.349 24 H HN 0.480 nan 8.280 nan 0.000 0.452 25 G N 0.000 108.739 108.800 -0.102 0.000 0.000 25 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 25 G CA 0.000 45.045 45.100 -0.092 0.000 0.000 25 G HN 0.000 nan 8.290 nan 0.000 0.000