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 3bw9_1_C DATA FIRST_RESID 1 DATA SEQUENCE CPSQEPMSIY VY 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 0.000 174.980 174.990 -0.016 0.000 1.270 1 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 1 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 2 P HA 0.458 nan 4.420 nan 0.000 0.274 2 P C -0.433 176.841 177.300 -0.044 0.000 1.246 2 P CA -0.088 62.993 63.100 -0.032 0.000 0.795 2 P CB 0.754 32.433 31.700 -0.035 0.000 1.006 3 S N -0.260 115.401 115.700 -0.064 0.000 2.565 3 S HA 0.144 4.614 4.470 -0.000 0.000 0.274 3 S C 0.114 174.635 174.600 -0.132 0.000 1.309 3 S CA -0.862 57.286 58.200 -0.087 0.000 1.043 3 S CB 0.942 64.083 63.200 -0.099 0.000 0.939 3 S HN 0.576 nan 8.310 nan 0.000 0.504 4 Q N 1.154 120.890 119.800 -0.107 0.000 2.296 4 Q HA 0.144 4.484 4.340 -0.000 0.000 0.263 4 Q C -0.833 175.050 176.000 -0.194 0.000 1.026 4 Q CA 0.308 56.048 55.803 -0.106 0.000 0.912 4 Q CB 0.303 29.014 28.738 -0.044 0.000 1.198 4 Q HN 0.708 nan 8.270 nan 0.000 0.407 5 E N 5.801 125.840 120.200 -0.269 0.000 2.331 5 E HA 0.289 4.639 4.350 -0.000 0.000 0.243 5 E C -2.440 174.105 176.600 -0.092 0.000 0.925 5 E CA -2.009 54.093 56.400 -0.495 0.000 0.760 5 E CB 1.424 30.566 29.700 -0.930 0.000 1.254 5 E HN 0.484 nan 8.360 nan 0.000 0.419 6 P HA -0.002 nan 4.420 nan 0.000 0.268 6 P C 0.497 177.914 177.300 0.194 0.000 1.204 6 P CA 0.022 63.204 63.100 0.137 0.000 0.768 6 P CB 0.703 32.486 31.700 0.139 0.000 0.842 7 M N 2.894 122.566 119.600 0.119 0.000 2.149 7 M HA -0.201 4.278 4.480 -0.000 0.000 0.261 7 M C 1.618 177.986 176.300 0.113 0.000 1.064 7 M CA 2.389 57.761 55.300 0.120 0.000 1.102 7 M CB -0.302 32.343 32.600 0.076 0.000 1.369 7 M HN 0.415 nan 8.290 nan 0.000 0.408 8 S N -0.210 115.540 115.700 0.084 0.000 2.442 8 S HA -0.104 4.365 4.470 -0.000 0.000 0.236 8 S C 1.516 176.134 174.600 0.030 0.000 1.007 8 S CA 1.149 59.380 58.200 0.051 0.000 0.965 8 S CB -0.764 62.457 63.200 0.036 0.000 0.773 8 S HN 0.659 nan 8.310 nan 0.000 0.504 9 I N -1.525 119.075 120.570 0.050 0.000 3.172 9 I HA 0.169 4.338 4.170 -0.000 0.000 0.278 9 I C 1.515 177.505 176.117 -0.211 0.000 1.174 9 I CA 0.563 61.809 61.300 -0.090 0.000 1.445 9 I CB 0.096 38.025 38.000 -0.119 0.000 1.175 9 I HN 0.185 nan 8.210 nan 0.000 0.447 10 Y N -0.021 120.283 120.300 0.007 0.000 2.449 10 Y HA 0.250 4.800 4.550 0.000 0.000 0.254 10 Y C 1.000 176.927 175.900 0.045 0.000 1.140 10 Y CA -0.142 57.960 58.100 0.003 0.000 1.272 10 Y CB 0.410 38.883 38.460 0.022 0.000 1.114 10 Y HN -0.194 nan 8.280 nan 0.000 0.525 11 V N 1.290 121.315 119.914 0.186 0.000 2.788 11 V HA -0.159 3.961 4.120 -0.000 0.000 0.307 11 V C 0.058 176.280 176.094 0.215 0.000 1.069 11 V CA -0.276 62.153 62.300 0.216 0.000 1.173 11 V CB 0.070 31.974 31.823 0.135 0.000 0.925 11 V HN 0.153 nan 8.190 nan 0.000 0.492 12 Y N 0.000 120.322 120.300 0.036 0.000 2.660 12 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 12 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 12 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 12 Y HN 0.000 nan 8.280 nan 0.000 0.758