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 3c9n_1_C DATA FIRST_RESID 1 DATA SEQUENCE VQQESSFVM 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 Q N 1.109 120.912 119.800 0.005 0.000 2.354 2 Q HA 0.454 4.794 4.340 -0.000 0.000 0.244 2 Q C -0.077 175.928 176.000 0.008 0.000 0.969 2 Q CA -0.384 55.423 55.803 0.007 0.000 0.885 2 Q CB 0.921 29.663 28.738 0.006 0.000 1.241 2 Q HN 0.842 nan 8.270 nan 0.000 0.461 3 Q N 2.036 121.842 119.800 0.010 0.000 2.349 3 Q HA -0.077 4.263 4.340 -0.000 0.000 0.287 3 Q C -0.687 175.322 176.000 0.015 0.000 1.044 3 Q CA 0.391 56.202 55.803 0.014 0.000 0.918 3 Q CB 0.600 29.348 28.738 0.016 0.000 1.242 3 Q HN 0.276 nan 8.270 nan 0.000 0.405 4 E N 2.149 122.359 120.200 0.018 0.000 2.481 4 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 4 E C -0.364 176.250 176.600 0.024 0.000 0.992 4 E CA 0.133 56.544 56.400 0.020 0.000 0.938 4 E CB 0.351 30.065 29.700 0.024 0.000 0.933 4 E HN 0.656 nan 8.360 nan 0.000 0.453 5 S N 1.939 117.650 115.700 0.018 0.000 2.673 5 S HA -0.026 4.444 4.470 -0.000 0.000 0.308 5 S C 0.011 174.630 174.600 0.032 0.000 1.246 5 S CA -0.078 58.131 58.200 0.015 0.000 1.077 5 S CB 0.139 63.339 63.200 0.000 0.000 0.814 5 S HN 0.406 nan 8.310 nan 0.000 0.503 6 S N 4.080 119.804 115.700 0.040 0.000 2.645 6 S HA 0.398 4.868 4.470 -0.000 0.000 0.266 6 S C -0.098 174.566 174.600 0.106 0.000 1.258 6 S CA -0.550 57.699 58.200 0.082 0.000 0.990 6 S CB 0.255 63.501 63.200 0.075 0.000 0.967 6 S HN 0.669 nan 8.310 nan 0.000 0.556 7 F N 1.518 121.468 119.950 -0.000 0.000 2.506 7 F HA 0.190 4.717 4.527 -0.000 0.000 0.351 7 F C 0.735 176.535 175.800 -0.000 0.000 1.136 7 F CA 0.141 58.141 58.000 -0.000 0.000 1.298 7 F CB 0.425 39.425 39.000 -0.000 0.000 1.145 7 F HN 0.257 nan 8.300 nan 0.000 0.593 8 V N 7.290 126.998 119.914 -0.344 0.000 3.061 8 V HA -0.097 4.023 4.120 -0.000 0.000 0.306 8 V C 0.497 176.631 176.094 0.067 0.000 1.118 8 V CA -0.074 62.129 62.300 -0.162 0.000 1.231 8 V CB 0.493 32.151 31.823 -0.275 0.000 0.956 8 V HN 0.764 nan 8.190 nan 0.000 0.499 9 M N 0.000 119.627 119.600 0.046 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.345 55.300 0.075 0.000 0.988 9 M CB 0.000 32.626 32.600 0.043 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411