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 1ucy_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.345 110.154 108.800 0.016 0.000 2.196 2 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.268 2 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.268 2 G C -0.240 174.674 174.900 0.024 0.000 0.975 2 G CA 0.749 45.858 45.100 0.015 0.000 0.648 2 G HN 1.384 nan 8.290 nan 0.000 0.538 3 L N 1.236 122.478 121.223 0.031 0.000 2.297 3 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 3 L C 0.908 177.815 176.870 0.061 0.000 1.040 3 L CA -0.837 54.028 54.840 0.043 0.000 0.867 3 L CB 0.922 43.001 42.059 0.033 0.000 1.244 3 L HN 0.095 nan 8.230 nan 0.000 0.433 4 R N 3.694 124.252 120.500 0.097 0.000 2.421 4 R HA 0.077 4.417 4.340 -0.000 0.000 0.305 4 R C -1.532 174.842 176.300 0.123 0.000 1.039 4 R CA -1.486 54.701 56.100 0.146 0.000 1.003 4 R CB 0.482 30.942 30.300 0.268 0.000 0.959 4 R HN 0.289 nan 8.270 nan 0.000 0.427 5 P HA -0.205 nan 4.420 nan 0.000 0.216 5 P C 0.766 178.042 177.300 -0.040 0.000 1.154 5 P CA 1.108 64.217 63.100 0.015 0.000 0.865 5 P CB 0.232 31.936 31.700 0.007 0.000 0.789 6 L N -3.677 117.492 121.223 -0.091 0.000 2.554 6 L HA 0.107 4.447 4.340 -0.000 0.000 0.226 6 L C 1.312 177.775 176.870 -0.679 0.000 1.137 6 L CA 1.276 55.882 54.840 -0.390 0.000 0.863 6 L CB -1.011 40.727 42.059 -0.536 0.000 0.985 6 L HN -0.061 nan 8.230 nan 0.000 0.451 7 F N -1.468 118.482 119.950 -0.000 0.000 1.996 7 F HA 0.141 4.668 4.527 -0.000 0.000 0.222 7 F C 2.083 177.883 175.800 -0.000 0.000 1.203 7 F CA -0.317 57.683 58.000 -0.000 0.000 1.296 7 F CB -0.432 38.568 39.000 -0.000 0.000 1.782 7 F HN -0.268 nan 8.300 nan 0.000 0.334 8 E N 1.011 121.345 120.200 0.224 0.000 2.171 8 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 8 E C 1.637 178.277 176.600 0.067 0.000 0.997 8 E CA 1.522 57.990 56.400 0.112 0.000 0.810 8 E CB -0.269 29.482 29.700 0.083 0.000 0.738 8 E HN 0.291 nan 8.360 nan 0.000 0.467 9 K N -0.184 120.250 120.400 0.057 0.000 2.305 9 K HA 0.041 4.361 4.320 -0.000 0.000 0.199 9 K C 1.310 177.914 176.600 0.006 0.000 1.047 9 K CA 0.599 56.901 56.287 0.025 0.000 0.976 9 K CB 0.202 32.713 32.500 0.018 0.000 0.765 9 K HN -0.070 nan 8.250 nan 0.000 0.474 10 K N 0.580 120.978 120.400 -0.002 0.000 2.414 10 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 10 K C -0.482 176.116 176.600 -0.004 0.000 1.026 10 K CA 0.040 56.312 56.287 -0.025 0.000 1.108 10 K CB 0.641 33.093 32.500 -0.079 0.000 0.855 10 K HN 0.034 nan 8.250 nan 0.000 0.517 11 Q N 0.090 119.905 119.800 0.024 0.000 2.457 11 Q HA -0.184 4.156 4.340 -0.000 0.000 0.283 11 Q C -1.048 174.980 176.000 0.046 0.000 1.234 11 Q CA 0.333 56.157 55.803 0.035 0.000 0.877 11 Q CB -1.374 27.377 28.738 0.021 0.000 1.250 11 Q HN 0.043 nan 8.270 nan 0.000 0.481 12 V N 0.262 120.220 119.914 0.073 0.000 2.581 12 V HA 0.342 4.462 4.120 -0.000 0.000 0.303 12 V C 0.450 176.695 176.094 0.253 0.000 1.041 12 V CA -0.666 61.699 62.300 0.107 0.000 0.907 12 V CB 1.978 33.810 31.823 0.015 0.000 0.994 12 V HN 0.213 nan 8.190 nan 0.000 0.442 13 Q N 1.349 121.278 119.800 0.216 0.000 2.633 13 Q HA 0.664 5.004 4.340 -0.000 0.000 0.208 13 Q C 1.026 177.146 176.000 0.199 0.000 1.010 13 Q CA -0.041 55.868 55.803 0.177 0.000 0.982 13 Q CB 1.522 30.307 28.738 0.077 0.000 1.334 13 Q HN 1.135 nan 8.270 nan 0.000 0.508 14 G N 0.090 108.888 108.800 -0.003 0.000 2.163 14 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.213 14 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.213 14 G C -0.105 174.794 174.900 -0.003 0.000 0.991 14 G CA 0.418 45.516 45.100 -0.003 0.000 0.653 14 G HN 0.437 nan 8.290 nan 0.000 0.518 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535