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 3p3p_1_B DATA FIRST_RESID 199 DATA SEQUENCE LEDLINSHAD VNA 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 199 L HA 0.000 nan 4.340 nan 0.000 0.249 199 L C 0.000 176.873 176.870 0.005 0.000 1.165 199 L CA 0.000 54.842 54.840 0.003 0.000 0.813 199 L CB 0.000 42.061 42.059 0.003 0.000 0.961 200 E N 0.095 120.298 120.200 0.005 0.000 3.812 200 E HA -0.274 4.076 4.350 -0.000 0.000 0.321 200 E C 0.757 177.362 176.600 0.009 0.000 0.674 200 E CA 1.928 58.332 56.400 0.006 0.000 1.113 200 E CB -0.859 28.844 29.700 0.005 0.000 1.602 200 E HN 0.872 nan 8.360 nan 0.000 0.440 201 D N -0.557 119.849 120.400 0.009 0.000 2.328 201 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 201 D C 1.323 177.630 176.300 0.012 0.000 1.072 201 D CA 0.075 54.082 54.000 0.012 0.000 0.850 201 D CB 0.142 40.948 40.800 0.010 0.000 0.922 201 D HN 0.117 nan 8.370 nan 0.000 0.516 202 L N 0.847 122.076 121.223 0.009 0.000 2.269 202 L HA 0.096 4.436 4.340 -0.000 0.000 0.200 202 L C 2.270 179.145 176.870 0.009 0.000 1.069 202 L CA 0.727 55.571 54.840 0.007 0.000 0.804 202 L CB -0.799 41.262 42.059 0.004 0.000 0.987 202 L HN 0.113 nan 8.230 nan 0.000 0.468 203 I N -0.191 120.385 120.570 0.009 0.000 3.291 203 I HA -0.002 4.168 4.170 -0.000 0.000 0.279 203 I C 0.950 177.077 176.117 0.016 0.000 1.294 203 I CA -0.105 61.201 61.300 0.011 0.000 1.428 203 I CB -0.882 37.123 38.000 0.008 0.000 1.070 203 I HN 0.270 nan 8.210 nan 0.000 0.478 204 N N 2.127 120.839 118.700 0.020 0.000 2.482 204 N HA 0.058 4.798 4.740 -0.000 0.000 0.260 204 N C 0.126 175.662 175.510 0.042 0.000 1.236 204 N CA 0.461 53.528 53.050 0.028 0.000 0.938 204 N CB 0.904 39.409 38.487 0.030 0.000 1.128 204 N HN 0.479 nan 8.380 nan 0.000 0.448 205 S N -0.229 115.503 115.700 0.052 0.000 2.667 205 S HA 0.436 4.906 4.470 -0.000 0.000 0.292 205 S C -0.155 174.536 174.600 0.152 0.000 1.108 205 S CA -0.284 57.963 58.200 0.079 0.000 0.992 205 S CB 1.267 64.501 63.200 0.057 0.000 1.269 205 S HN 0.836 nan 8.310 nan 0.000 0.528 206 H N -0.781 118.289 119.070 -0.000 0.000 4.071 206 H HA 0.786 5.342 4.556 -0.000 0.000 0.384 206 H C -0.895 174.433 175.328 -0.000 0.000 1.441 206 H CA 0.130 56.178 56.048 -0.000 0.000 1.200 206 H CB 1.305 31.067 29.762 -0.000 0.000 0.860 206 H HN 0.920 nan 8.280 nan 0.000 0.765 207 A N 1.255 124.088 122.820 0.020 0.000 3.411 207 A HA 0.279 4.599 4.320 -0.000 0.000 0.238 207 A C -1.705 175.896 177.584 0.029 0.000 1.140 207 A CA -0.570 51.457 52.037 -0.016 0.000 0.980 207 A CB -0.283 18.659 19.000 -0.096 0.000 1.371 207 A HN 0.444 nan 8.150 nan 0.000 0.700 208 D N 1.167 121.613 120.400 0.078 0.000 2.256 208 D HA 0.548 5.188 4.640 -0.000 0.000 0.240 208 D C 0.221 176.544 176.300 0.038 0.000 1.062 208 D CA 0.007 54.048 54.000 0.068 0.000 0.832 208 D CB 2.318 43.170 40.800 0.088 0.000 1.135 208 D HN 0.680 nan 8.370 nan 0.000 0.484 209 V N -0.178 119.752 119.914 0.026 0.000 3.074 209 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 209 V C -0.012 176.091 176.094 0.015 0.000 1.117 209 V CA -1.191 61.119 62.300 0.017 0.000 1.014 209 V CB 1.940 33.770 31.823 0.011 0.000 1.057 209 V HN 0.190 nan 8.190 nan 0.000 0.438 210 N N 2.161 120.868 118.700 0.011 0.000 2.950 210 N HA 0.592 5.332 4.740 -0.000 0.000 0.313 210 N C -0.027 175.488 175.510 0.008 0.000 1.213 210 N CA 0.815 53.871 53.050 0.009 0.000 1.184 210 N CB -0.123 38.368 38.487 0.007 0.000 1.454 210 N HN 1.101 nan 8.380 nan 0.000 0.532 211 A N 0.000 122.825 122.820 0.009 0.000 0.000 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 211 A CA 0.000 52.041 52.037 0.007 0.000 0.000 211 A CB 0.000 19.004 19.000 0.006 0.000 0.000 211 A HN 0.000 nan 8.150 nan 0.000 0.000