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 3bp4_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 0.001 0.000 1.063 1 I CA 0.000 61.300 61.300 0.001 0.000 1.566 1 I CB 0.000 38.000 38.000 0.001 0.000 1.214 2 R N 3.589 124.089 120.500 0.001 0.000 2.615 2 R HA 0.709 5.049 4.340 0.001 0.000 0.270 2 R C -0.149 176.152 176.300 0.001 0.000 1.081 2 R CA -0.194 55.906 56.100 0.001 0.000 1.154 2 R CB 1.062 31.361 30.300 -0.001 0.000 1.063 2 R HN 0.605 nan 8.270 nan 0.000 0.519 3 A N 1.189 124.011 122.820 0.002 0.000 2.286 3 A HA 0.583 4.904 4.320 0.001 0.000 0.286 3 A C -0.195 177.389 177.584 0.001 0.000 1.097 3 A CA -0.528 51.511 52.037 0.003 0.000 0.821 3 A CB 0.807 19.810 19.000 0.006 0.000 1.076 3 A HN 0.775 nan 8.150 nan 0.000 0.490 4 A N 2.010 124.831 122.820 0.001 0.000 2.462 4 A HA 0.556 4.877 4.320 0.001 0.000 0.243 4 A C -2.075 175.508 177.584 -0.002 0.000 1.076 4 A CA -0.982 51.053 52.037 -0.002 0.000 0.773 4 A CB -0.855 18.145 19.000 -0.001 0.000 1.010 4 A HN 0.653 nan 8.150 nan 0.000 0.493 5 P HA 0.246 nan 4.420 nan 0.000 0.266 5 P C -2.076 175.221 177.300 -0.005 0.000 1.195 5 P CA -0.611 62.482 63.100 -0.012 0.000 0.768 5 P CB -0.193 31.491 31.700 -0.026 0.000 0.838 6 P HA 0.302 nan 4.420 nan 0.000 0.277 6 P C -2.363 174.943 177.300 0.009 0.000 1.276 6 P CA -1.003 62.108 63.100 0.019 0.000 0.788 6 P CB -0.855 30.874 31.700 0.048 0.000 1.114 7 P HA 0.193 nan 4.420 nan 0.000 0.274 7 P C -0.072 177.240 177.300 0.021 0.000 1.260 7 P CA -0.357 62.756 63.100 0.021 0.000 0.793 7 P CB 0.186 31.907 31.700 0.036 0.000 1.048 8 L N -0.027 121.201 121.223 0.007 0.000 2.482 8 L HA 0.128 4.468 4.340 0.001 0.000 0.273 8 L C 1.087 178.042 176.870 0.141 0.000 1.228 8 L CA 0.018 54.855 54.840 -0.005 0.000 0.827 8 L CB -0.256 41.798 42.059 -0.009 0.000 1.099 8 L HN 0.292 nan 8.230 nan 0.000 0.494 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