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 3bqo_1_B DATA FIRST_RESID 256 DATA SEQUENCE SHFNLAPLGR RRV 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 256 S HA 0.000 nan 4.470 nan 0.000 0.327 256 S C 0.000 174.588 174.600 -0.020 0.000 1.055 256 S CA 0.000 58.205 58.200 0.008 0.000 1.107 256 S CB 0.000 63.239 63.200 0.064 0.000 0.593 257 H N 1.001 119.996 119.070 -0.124 0.000 3.183 257 H HA -0.075 4.481 4.556 0.000 0.000 0.306 257 H C -0.088 175.206 175.328 -0.056 0.000 0.976 257 H CA 1.500 57.481 56.048 -0.112 0.000 1.315 257 H CB -0.074 29.666 29.762 -0.037 0.000 1.197 257 H HN 0.474 nan 8.280 nan 0.000 0.592 258 F N 4.665 124.507 119.950 -0.178 0.000 2.668 258 F HA -0.010 4.517 4.527 0.000 0.000 0.365 258 F C 0.904 176.441 175.800 -0.439 0.000 1.165 258 F CA -0.647 57.219 58.000 -0.224 0.000 1.344 258 F CB -0.531 38.417 39.000 -0.087 0.000 1.658 258 F HN 0.556 nan 8.300 nan 0.000 0.620 259 N N 1.449 119.874 118.700 -0.457 0.000 2.520 259 N HA 0.054 4.794 4.740 0.000 0.000 0.273 259 N C 0.419 175.852 175.510 -0.128 0.000 1.155 259 N CA -0.117 52.682 53.050 -0.417 0.000 0.967 259 N CB 1.796 40.090 38.487 -0.321 0.000 1.092 259 N HN 0.421 nan 8.380 nan 0.000 0.457 260 L N 0.320 121.495 121.223 -0.079 0.000 2.286 260 L HA 0.224 4.564 4.340 0.000 0.000 0.203 260 L C 1.301 178.160 176.870 -0.019 0.000 1.068 260 L CA 0.234 55.051 54.840 -0.038 0.000 0.811 260 L CB -0.326 41.716 42.059 -0.029 0.000 0.989 260 L HN 0.641 nan 8.230 nan 0.000 0.467 261 A N 0.214 123.030 122.820 -0.007 0.000 2.271 261 A HA 0.518 4.838 4.320 0.000 0.000 0.288 261 A C -2.269 175.325 177.584 0.016 0.000 1.094 261 A CA -1.164 50.880 52.037 0.010 0.000 0.828 261 A CB -0.300 18.714 19.000 0.024 0.000 1.091 261 A HN -0.048 nan 8.150 nan 0.000 0.493 262 P HA 0.141 nan 4.420 nan 0.000 0.269 262 P C 0.392 177.717 177.300 0.042 0.000 1.217 262 P CA -0.074 63.041 63.100 0.025 0.000 0.783 262 P CB 0.363 32.075 31.700 0.020 0.000 0.898 263 L N -0.012 121.240 121.223 0.047 0.000 2.341 263 L HA 0.258 4.598 4.340 0.000 0.000 0.214 263 L C 1.325 178.221 176.870 0.044 0.000 1.115 263 L CA 0.837 55.716 54.840 0.065 0.000 0.820 263 L CB -0.510 41.590 42.059 0.067 0.000 0.944 263 L HN 0.638 nan 8.230 nan 0.000 0.452 264 G N -1.025 107.794 108.800 0.031 0.000 2.356 264 G HA2 0.211 4.171 3.960 0.000 0.000 0.281 264 G HA3 0.211 4.171 3.960 0.000 0.000 0.281 264 G C -1.472 173.439 174.900 0.017 0.000 1.246 264 G CA -0.857 44.256 45.100 0.022 0.000 0.889 264 G HN -0.241 nan 8.290 nan 0.000 0.486 265 R N 0.360 120.868 120.500 0.013 0.000 2.486 265 R HA 0.591 4.931 4.340 0.000 0.000 0.286 265 R C 0.015 176.321 176.300 0.010 0.000 0.999 265 R CA -0.656 55.450 56.100 0.011 0.000 0.993 265 R CB 1.596 31.901 30.300 0.009 0.000 1.084 265 R HN 0.623 nan 8.270 nan 0.000 0.487 266 R N 1.303 121.808 120.500 0.009 0.000 2.540 266 R HA 0.290 4.631 4.340 0.000 0.000 0.287 266 R C -0.305 175.998 176.300 0.006 0.000 0.980 266 R CA -0.701 55.403 56.100 0.008 0.000 0.966 266 R CB 1.094 31.398 30.300 0.008 0.000 1.106 266 R HN 0.415 nan 8.270 nan 0.000 0.480 267 R N 2.622 123.125 120.500 0.005 0.000 2.309 267 R HA 0.109 4.450 4.340 0.000 0.000 0.331 267 R C -0.208 176.095 176.300 0.004 0.000 1.116 267 R CA -0.046 56.057 56.100 0.004 0.000 0.970 267 R CB 0.817 31.120 30.300 0.004 0.000 1.024 267 R HN 0.293 nan 8.270 nan 0.000 0.472 268 V N 0.000 119.916 119.914 0.004 0.000 0.000 268 V HA 0.000 4.120 4.120 0.000 0.000 0.000 268 V CA 0.000 62.302 62.300 0.003 0.000 0.000 268 V CB 0.000 31.825 31.823 0.004 0.000 0.000 268 V HN 0.000 nan 8.190 nan 0.000 0.000