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 2d31_1_F DATA FIRST_RESID 1 DATA SEQUENCE RIIPRHLQL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.303 176.300 0.005 0.000 0.893 1 R CA 0.000 56.103 56.100 0.004 0.000 0.921 1 R CB 0.000 30.302 30.300 0.003 0.000 0.687 2 I N 3.864 124.439 120.570 0.009 0.000 2.556 2 I HA 0.120 4.290 4.170 0.000 0.000 0.284 2 I C 0.863 176.986 176.117 0.010 0.000 1.114 2 I CA -0.146 61.161 61.300 0.011 0.000 1.418 2 I CB 0.415 38.428 38.000 0.021 0.000 1.394 2 I HN 0.635 nan 8.210 nan 0.000 0.552 3 I N 10.737 131.309 120.570 0.002 0.000 2.919 3 I HA -0.046 4.124 4.170 0.000 0.000 0.299 3 I C -1.000 175.123 176.117 0.010 0.000 1.221 3 I CA -0.893 60.405 61.300 -0.003 0.000 1.424 3 I CB 0.730 38.717 38.000 -0.022 0.000 1.358 3 I HN 0.639 nan 8.210 nan 0.000 0.551 4 P HA -0.174 nan 4.420 nan 0.000 0.216 4 P C 0.490 177.810 177.300 0.033 0.000 1.150 4 P CA 1.420 64.532 63.100 0.020 0.000 0.843 4 P CB 0.102 31.810 31.700 0.013 0.000 0.787 5 R N -1.580 118.936 120.500 0.026 0.000 2.606 5 R HA 0.464 4.804 4.340 0.000 0.000 0.249 5 R C -0.121 176.225 176.300 0.076 0.000 1.127 5 R CA -0.510 55.616 56.100 0.044 0.000 1.133 5 R CB 0.724 31.037 30.300 0.022 0.000 1.243 5 R HN 0.074 nan 8.270 nan 0.000 0.558 6 H N -0.930 118.140 119.070 -0.000 0.000 2.949 6 H HA 0.432 4.988 4.556 -0.000 0.000 0.356 6 H C -1.408 173.920 175.328 -0.000 0.000 1.212 6 H CA -0.672 55.376 56.048 -0.000 0.000 1.136 6 H CB 1.146 30.908 29.762 -0.000 0.000 1.869 6 H HN 0.198 nan 8.280 nan 0.000 0.556 7 L N 2.085 123.364 121.223 0.093 0.000 2.272 7 L HA 0.277 4.617 4.340 0.000 0.000 0.289 7 L C -0.142 176.803 176.870 0.125 0.000 1.032 7 L CA 0.054 54.937 54.840 0.072 0.000 0.810 7 L CB 1.511 43.571 42.059 0.002 0.000 1.205 7 L HN 0.549 nan 8.230 nan 0.000 0.422 8 Q N 3.559 123.403 119.800 0.074 0.000 2.431 8 Q HA 0.189 4.529 4.340 0.000 0.000 0.234 8 Q C -0.256 175.769 176.000 0.040 0.000 1.203 8 Q CA -0.619 55.216 55.803 0.054 0.000 0.902 8 Q CB 0.539 29.299 28.738 0.035 0.000 1.455 8 Q HN 0.397 nan 8.270 nan 0.000 0.515 9 L N 0.000 121.250 121.223 0.045 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.859 54.840 0.031 0.000 0.813 9 L CB 0.000 42.079 42.059 0.033 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502