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 3jpv_1_B DATA FIRST_RESID 1 DATA SEQUENCE KRRRHPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 R N 2.898 123.401 120.500 0.006 0.000 2.442 2 R HA 0.196 4.536 4.340 0.000 0.000 0.291 2 R C -0.661 175.627 176.300 -0.020 0.000 1.069 2 R CA -0.049 56.057 56.100 0.011 0.000 1.022 2 R CB 0.514 30.823 30.300 0.015 0.000 0.976 2 R HN 0.374 nan 8.270 nan 0.000 0.443 3 R N 2.738 123.210 120.500 -0.046 0.000 2.710 3 R HA 0.384 4.724 4.340 0.000 0.000 0.270 3 R C -1.070 175.105 176.300 -0.209 0.000 1.021 3 R CA -1.116 54.899 56.100 -0.141 0.000 0.889 3 R CB 1.074 31.247 30.300 -0.211 0.000 1.243 3 R HN 0.476 nan 8.270 nan 0.000 0.464 4 R N 0.736 121.134 120.500 -0.170 0.000 2.738 4 R HA 0.168 4.508 4.340 0.000 0.000 0.268 4 R C -0.699 175.422 176.300 -0.298 0.000 1.062 4 R CA -0.039 55.995 56.100 -0.111 0.000 1.158 4 R CB 0.287 30.557 30.300 -0.049 0.000 1.046 4 R HN 0.580 nan 8.270 nan 0.000 0.493 5 H N 1.563 120.633 119.070 -0.000 0.000 2.823 5 H HA 0.229 4.785 4.556 -0.000 0.000 0.332 5 H C -1.822 173.506 175.328 -0.000 0.000 0.980 5 H CA -1.589 54.459 56.048 -0.000 0.000 1.286 5 H CB 0.816 30.578 29.762 -0.000 0.000 1.541 5 H HN 0.508 nan 8.280 nan 0.000 0.521 6 P HA 0.177 nan 4.420 nan 0.000 0.272 6 P C -0.038 177.296 177.300 0.056 0.000 1.240 6 P CA -0.464 62.668 63.100 0.053 0.000 0.791 6 P CB 1.125 32.843 31.700 0.029 0.000 0.978 7 S N 0.000 115.722 115.700 0.036 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.216 58.200 0.026 0.000 1.107 7 S CB 0.000 63.211 63.200 0.018 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517