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 1osg_1_I DATA FIRST_RESID 23 DATA SEQUENCE cHWDLLVRHW Vc 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 23 c HA 0.000 nan 4.570 nan 0.000 0.325 23 c C 0.000 174.353 174.090 0.438 0.000 1.270 23 c CA 0.000 56.492 56.329 0.272 0.000 1.963 23 c CB 0.000 42.624 42.510 0.190 0.000 2.134 24 H N -0.259 118.998 119.070 0.312 0.000 3.087 24 H HA 0.318 4.874 4.556 -0.000 0.000 0.348 24 H C -1.195 174.225 175.328 0.154 0.000 1.092 24 H CA -0.610 55.607 56.048 0.282 0.000 1.285 24 H CB 0.361 30.204 29.762 0.136 0.000 1.875 24 H HN 0.996 nan 8.280 nan 0.000 0.512 25 W N 4.933 125.941 121.300 -0.487 0.000 2.264 25 W HA 0.139 4.799 4.660 -0.000 0.000 0.331 25 W C -1.045 175.233 176.519 -0.401 0.000 1.364 25 W CA 0.565 57.331 57.345 -0.966 0.000 1.253 25 W CB 0.615 29.108 29.460 -1.612 0.000 1.215 25 W HN 0.708 nan 8.180 nan 0.000 0.561 26 D N 6.210 126.109 120.400 -0.836 0.000 2.359 26 D HA 0.103 4.743 4.640 0.000 0.000 0.230 26 D C 1.183 177.097 176.300 -0.642 0.000 1.118 26 D CA -0.154 53.527 54.000 -0.531 0.000 0.844 26 D CB 0.930 41.480 40.800 -0.416 0.000 1.059 26 D HN 0.511 nan 8.370 nan 0.000 0.493 27 L N 3.598 124.675 121.223 -0.244 0.000 2.201 27 L HA -0.161 4.179 4.340 0.000 0.000 0.212 27 L C 2.095 178.898 176.870 -0.112 0.000 1.105 27 L CA 0.406 55.200 54.840 -0.077 0.000 0.775 27 L CB -0.156 41.939 42.059 0.059 0.000 0.913 27 L HN 0.420 nan 8.230 nan 0.000 0.440 28 L N -0.551 120.590 121.223 -0.136 0.000 1.993 28 L HA -0.090 4.250 4.340 0.000 0.000 0.206 28 L C 2.256 179.032 176.870 -0.158 0.000 1.074 28 L CA 1.746 56.520 54.840 -0.111 0.000 0.746 28 L CB -0.364 41.645 42.059 -0.084 0.000 0.896 28 L HN -0.064 nan 8.230 nan 0.000 0.435 29 V N -0.221 119.558 119.914 -0.225 0.000 2.871 29 V HA -0.054 4.066 4.120 0.000 0.000 0.256 29 V C 1.038 176.938 176.094 -0.324 0.000 1.082 29 V CA 0.848 63.006 62.300 -0.235 0.000 1.105 29 V CB -0.947 30.741 31.823 -0.225 0.000 0.713 29 V HN 0.609 nan 8.190 nan 0.000 0.473 30 R N -1.213 118.971 120.500 -0.527 0.000 3.423 30 R HA -0.220 4.120 4.340 0.000 0.000 0.271 30 R C 0.334 176.098 176.300 -0.893 0.000 1.093 30 R CA 0.747 56.402 56.100 -0.741 0.000 0.730 30 R CB -2.753 27.404 30.300 -0.239 0.000 1.190 30 R HN 0.849 nan 8.270 nan 0.000 0.437 31 H N -0.908 117.546 119.070 -1.027 0.000 3.747 31 H HA 0.730 5.286 4.556 0.000 0.000 0.343 31 H C -0.881 174.056 175.328 -0.652 0.000 1.692 31 H CA -0.378 55.319 56.048 -0.586 0.000 1.262 31 H CB 0.711 30.316 29.762 -0.262 0.000 1.557 31 H HN 0.241 nan 8.280 nan 0.000 0.722 32 W N -0.604 120.593 121.300 -0.171 0.000 2.689 32 W HA 0.609 5.269 4.660 0.000 0.000 0.340 32 W C -1.103 175.334 176.519 -0.136 0.000 1.060 32 W CA -0.464 56.844 57.345 -0.060 0.000 1.218 32 W CB 2.252 31.758 29.460 0.077 0.000 1.410 32 W HN 0.569 nan 8.180 nan 0.000 0.528 33 V N 3.295 123.265 119.914 0.093 0.000 2.612 33 V HA 0.397 4.517 4.120 0.000 0.000 0.301 33 V C -0.488 175.553 176.094 -0.089 0.000 1.059 33 V CA -0.764 61.481 62.300 -0.091 0.000 0.886 33 V CB 1.276 32.932 31.823 -0.279 0.000 1.007 33 V HN 0.724 nan 8.190 nan 0.000 0.426 34 c N 0.000 118.591 118.600 -0.016 0.000 2.653 34 c HA 0.000 4.570 4.570 0.000 0.000 0.325 34 c CA 0.000 56.339 56.329 0.016 0.000 1.963 34 c CB 0.000 42.529 42.510 0.032 0.000 2.134 34 c HN 0.000 nan 8.230 nan 0.000 0.568