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 3mo8_1_B DATA FIRST_RESID 1 DATA SEQUENCE PATGGVXKPH RY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.703 31.700 0.004 0.000 0.726 2 A N 1.300 124.123 122.820 0.005 0.000 2.401 2 A HA 0.663 4.983 4.320 0.000 0.000 0.259 2 A C 0.523 178.112 177.584 0.008 0.000 1.103 2 A CA 0.723 52.764 52.037 0.005 0.000 0.789 2 A CB 0.036 19.038 19.000 0.004 0.000 1.035 2 A HN 0.697 nan 8.150 nan 0.000 0.491 3 T N -0.306 114.254 114.554 0.010 0.000 2.864 3 T HA 0.774 5.124 4.350 0.000 0.000 0.289 3 T C 0.517 175.227 174.700 0.016 0.000 1.082 3 T CA -0.140 61.968 62.100 0.014 0.000 1.009 3 T CB 1.301 70.178 68.868 0.015 0.000 1.234 3 T HN 1.126 nan 8.240 nan 0.000 0.526 4 G N -0.880 107.934 108.800 0.024 0.000 2.531 4 G HA2 0.628 4.588 3.960 0.000 0.000 0.253 4 G HA3 0.628 4.588 3.960 0.000 0.000 0.253 4 G C 0.342 175.259 174.900 0.028 0.000 1.439 4 G CA -0.399 44.718 45.100 0.028 0.000 1.056 4 G HN 1.009 nan 8.290 nan 0.000 0.555 5 G N -2.024 106.797 108.800 0.033 0.000 2.857 5 G HA2 0.486 4.446 3.960 0.000 0.000 0.217 5 G HA3 0.486 4.446 3.960 0.000 0.000 0.217 5 G C -0.088 174.831 174.900 0.031 0.000 1.357 5 G CA -0.263 44.855 45.100 0.030 0.000 1.033 5 G HN 0.574 nan 8.290 nan 0.000 0.571 9 P HA -0.240 nan 4.420 nan 0.000 0.216 9 P C 0.993 178.332 177.300 0.065 0.000 1.150 9 P CA 1.376 64.510 63.100 0.055 0.000 0.843 9 P CB -0.087 31.656 31.700 0.071 0.000 0.787 10 H N 0.186 119.288 119.070 0.054 0.000 2.495 10 H HA 0.046 4.603 4.556 0.001 0.000 0.287 10 H C 1.477 176.836 175.328 0.051 0.000 1.033 10 H CA 1.136 57.211 56.048 0.044 0.000 1.307 10 H CB -0.186 29.593 29.762 0.030 0.000 1.401 10 H HN 0.250 nan 8.280 nan 0.000 0.555 11 R N -1.721 118.493 120.500 -0.476 0.000 2.469 11 R HA 0.122 4.463 4.340 0.000 0.000 0.250 11 R C -0.017 176.212 176.300 -0.118 0.000 0.909 11 R CA -0.539 55.380 56.100 -0.302 0.000 1.050 11 R CB -0.244 29.791 30.300 -0.442 0.000 1.256 11 R HN 0.138 nan 8.270 nan 0.000 0.550 12 Y N 0.000 120.193 120.300 -0.178 0.000 2.660 12 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 12 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 12 Y CB 0.000 38.412 38.460 -0.081 0.000 1.050 12 Y HN 0.000 nan 8.280 nan 0.000 0.758