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 1xf5_1_P DATA FIRST_RESID 25 DATA SEQUENCE PGGGQIVGGV YLLPRR 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.293 177.300 -0.012 0.000 1.155 25 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 25 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 26 G N 0.045 108.831 108.800 -0.024 0.000 3.405 26 G HA2 0.623 4.583 3.960 0.000 0.000 0.318 26 G HA3 0.623 4.583 3.960 0.000 0.000 0.318 26 G C -0.347 174.534 174.900 -0.032 0.000 1.597 26 G CA -0.123 44.963 45.100 -0.023 0.000 1.022 26 G HN 0.863 nan 8.290 nan 0.000 0.506 27 G N -0.538 108.247 108.800 -0.025 0.000 2.270 27 G HA2 0.525 4.485 3.960 0.000 0.000 0.295 27 G HA3 0.525 4.485 3.960 0.000 0.000 0.295 27 G C 0.431 175.321 174.900 -0.016 0.000 1.732 27 G CA 0.303 45.386 45.100 -0.028 0.000 0.909 27 G HN 0.910 nan 8.290 nan 0.000 0.730 28 G N -0.178 108.615 108.800 -0.013 0.000 2.524 28 G HA2 0.202 4.162 3.960 0.000 0.000 0.210 28 G HA3 0.202 4.162 3.960 0.000 0.000 0.210 28 G C 0.575 175.474 174.900 -0.002 0.000 1.187 28 G CA 0.261 45.358 45.100 -0.005 0.000 0.825 28 G HN 0.666 nan 8.290 nan 0.000 0.558 29 Q N 1.061 120.859 119.800 -0.004 0.000 2.361 29 Q HA 0.379 4.719 4.340 0.000 0.000 0.250 29 Q C -0.878 175.122 176.000 0.000 0.000 1.023 29 Q CA -0.121 55.682 55.803 0.001 0.000 0.915 29 Q CB 1.682 30.420 28.738 -0.001 0.000 1.238 29 Q HN 0.193 nan 8.270 nan 0.000 0.451 30 I N 2.165 122.744 120.570 0.016 0.000 2.562 30 I HA 0.444 4.614 4.170 0.000 0.000 0.301 30 I C -0.134 176.022 176.117 0.065 0.000 1.003 30 I CA -1.098 60.221 61.300 0.032 0.000 1.127 30 I CB 1.981 40.014 38.000 0.054 0.000 1.304 30 I HN 0.243 nan 8.210 nan 0.000 0.446 31 V N 2.956 122.932 119.914 0.104 0.000 2.419 31 V HA 0.798 4.918 4.120 0.000 0.000 0.287 31 V C 0.026 176.246 176.094 0.210 0.000 1.017 31 V CA -0.421 61.950 62.300 0.118 0.000 0.844 31 V CB 1.291 33.163 31.823 0.082 0.000 1.011 31 V HN 1.081 nan 8.190 nan 0.000 0.429 32 G N 3.186 112.069 108.800 0.138 0.000 3.306 32 G HA2 0.170 4.130 3.960 0.000 0.000 0.672 32 G HA3 0.170 4.130 3.960 0.000 0.000 0.672 32 G C 0.592 175.490 174.900 -0.003 0.000 1.212 32 G CA -0.208 44.924 45.100 0.053 0.000 1.150 32 G HN 1.135 nan 8.290 nan 0.000 0.509 33 G N 0.371 109.147 108.800 -0.041 0.000 2.479 33 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 33 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 33 G C 1.889 176.731 174.900 -0.097 0.000 1.115 33 G CA 1.883 46.960 45.100 -0.038 0.000 0.757 33 G HN 1.660 nan 8.290 nan 0.000 0.560 34 V N -0.314 119.453 119.914 -0.245 0.000 2.688 34 V HA -0.175 3.945 4.120 0.000 0.000 0.256 34 V C 2.227 178.155 176.094 -0.276 0.000 1.084 34 V CA 1.689 63.796 62.300 -0.322 0.000 1.103 34 V CB -0.441 31.079 31.823 -0.505 0.000 0.688 34 V HN 0.516 nan 8.190 nan 0.000 0.480 35 Y N -0.242 120.058 120.300 -0.000 0.000 2.389 35 Y HA 0.315 4.865 4.550 -0.000 0.000 0.292 35 Y C 1.290 177.190 175.900 -0.000 0.000 1.117 35 Y CA -0.466 57.634 58.100 -0.000 0.000 1.195 35 Y CB -0.518 37.942 38.460 -0.000 0.000 1.076 35 Y HN 0.092 nan 8.280 nan 0.000 0.548 36 L N 1.812 123.120 121.223 0.142 0.000 2.543 36 L HA -0.014 4.326 4.340 0.000 0.000 0.285 36 L C -0.478 176.424 176.870 0.053 0.000 1.236 36 L CA 0.509 55.397 54.840 0.081 0.000 0.871 36 L CB -0.052 42.038 42.059 0.052 0.000 1.121 36 L HN 0.086 nan 8.230 nan 0.000 0.501 37 L N 3.229 124.478 121.223 0.043 0.000 2.323 37 L HA 0.577 4.917 4.340 0.000 0.000 0.265 37 L C -2.098 174.784 176.870 0.021 0.000 1.012 37 L CA -2.073 52.784 54.840 0.030 0.000 0.820 37 L CB 1.245 43.322 42.059 0.030 0.000 1.334 37 L HN 0.386 nan 8.230 nan 0.000 0.427 38 P HA -0.008 nan 4.420 nan 0.000 0.269 38 P C -0.091 177.217 177.300 0.012 0.000 1.200 38 P CA -0.328 62.779 63.100 0.011 0.000 0.779 38 P CB 0.428 32.133 31.700 0.009 0.000 0.841 39 R N 1.632 122.138 120.500 0.010 0.000 2.070 39 R HA -0.035 4.305 4.340 0.000 0.000 0.232 39 R C 0.801 177.106 176.300 0.008 0.000 1.138 39 R CA 0.947 57.053 56.100 0.010 0.000 0.936 39 R CB -1.603 28.702 30.300 0.008 0.000 0.839 39 R HN 0.485 nan 8.270 nan 0.000 0.429 40 R N 0.000 120.504 120.500 0.007 0.000 2.786 40 R HA 0.000 4.340 4.340 0.000 0.000 0.208 40 R CA 0.000 56.103 56.100 0.006 0.000 0.921 40 R CB 0.000 30.304 30.300 0.006 0.000 0.687 40 R HN 0.000 nan 8.270 nan 0.000 0.535