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 3bp7_1_C DATA FIRST_RESID 1 DATA SEQUENCE IRAAPPPLF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.003 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 R N 3.199 123.700 120.500 0.002 0.000 2.577 2 R HA 0.741 5.082 4.340 0.001 0.000 0.269 2 R C -0.272 176.030 176.300 0.004 0.000 1.084 2 R CA -0.243 55.859 56.100 0.003 0.000 1.163 2 R CB 1.122 31.423 30.300 0.001 0.000 1.100 2 R HN 0.608 nan 8.270 nan 0.000 0.547 3 A N 1.023 123.846 122.820 0.005 0.000 2.293 3 A HA 0.588 4.909 4.320 0.001 0.000 0.302 3 A C -0.230 177.358 177.584 0.006 0.000 1.119 3 A CA -0.578 51.462 52.037 0.006 0.000 0.823 3 A CB 0.897 19.902 19.000 0.009 0.000 1.097 3 A HN 0.780 nan 8.150 nan 0.000 0.491 4 A N 2.357 125.181 122.820 0.006 0.000 2.540 4 A HA 0.503 4.823 4.320 0.001 0.000 0.239 4 A C -2.001 175.588 177.584 0.009 0.000 1.061 4 A CA -0.632 51.409 52.037 0.006 0.000 0.758 4 A CB -0.938 18.066 19.000 0.006 0.000 0.991 4 A HN 0.651 nan 8.150 nan 0.000 0.502 5 P HA 0.350 nan 4.420 nan 0.000 0.272 5 P C -2.119 175.193 177.300 0.019 0.000 1.230 5 P CA -0.870 62.236 63.100 0.010 0.000 0.788 5 P CB -0.118 31.581 31.700 -0.002 0.000 0.949 6 P HA 0.334 nan 4.420 nan 0.000 0.279 6 P C -2.384 174.946 177.300 0.049 0.000 1.282 6 P CA -1.048 62.081 63.100 0.048 0.000 0.788 6 P CB -1.039 30.707 31.700 0.078 0.000 1.139 7 P HA 0.208 nan 4.420 nan 0.000 0.274 7 P C -0.009 177.342 177.300 0.085 0.000 1.260 7 P CA -0.407 62.726 63.100 0.055 0.000 0.793 7 P CB 0.175 31.906 31.700 0.052 0.000 1.048 8 L N -0.048 121.214 121.223 0.065 0.000 2.499 8 L HA 0.040 4.380 4.340 0.001 0.000 0.281 8 L C 1.251 178.255 176.870 0.224 0.000 1.234 8 L CA 0.207 55.095 54.840 0.080 0.000 0.839 8 L CB -0.376 41.708 42.059 0.042 0.000 1.104 8 L HN 0.281 nan 8.230 nan 0.000 0.500 9 F N 0.000 119.950 119.950 -0.000 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 9 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 9 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574