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 3gd2_1_B DATA FIRST_RESID 745 DATA SEQUENCE AHQLLRYLLD A 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 745 A HA 0.000 nan 4.320 nan 0.000 0.244 745 A C 0.000 177.667 177.584 0.138 0.000 1.274 745 A CA 0.000 52.058 52.037 0.035 0.000 0.836 745 A CB 0.000 19.057 19.000 0.095 0.000 0.831 746 H N -0.001 119.077 119.070 0.013 0.000 2.819 746 H HA -0.174 4.382 4.556 -0.000 0.000 0.315 746 H C 0.996 176.341 175.328 0.028 0.000 1.242 746 H CA 1.149 57.209 56.048 0.019 0.000 1.157 746 H CB -1.905 27.868 29.762 0.019 0.000 1.451 746 H HN 0.751 nan 8.280 nan 0.000 0.430 747 Q N 0.222 120.069 119.800 0.078 0.000 2.124 747 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 747 Q C 2.107 178.169 176.000 0.102 0.000 0.977 747 Q CA 1.715 57.560 55.803 0.070 0.000 0.850 747 Q CB 0.083 28.832 28.738 0.018 0.000 0.901 747 Q HN 0.659 nan 8.270 nan 0.000 0.429 748 L N -0.196 121.082 121.223 0.091 0.000 2.023 748 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 748 L C 2.236 179.210 176.870 0.173 0.000 1.073 748 L CA 0.845 55.759 54.840 0.124 0.000 0.745 748 L CB -0.454 41.650 42.059 0.074 0.000 0.900 748 L HN 0.249 nan 8.230 nan 0.000 0.435 749 L N -0.716 120.589 121.223 0.136 0.000 2.079 749 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 749 L C 2.944 179.869 176.870 0.092 0.000 1.081 749 L CA 0.917 55.823 54.840 0.109 0.000 0.752 749 L CB -0.588 41.535 42.059 0.105 0.000 0.896 749 L HN 0.256 nan 8.230 nan 0.000 0.433 750 R N -0.361 120.206 120.500 0.110 0.000 2.070 750 R HA -0.222 4.118 4.340 -0.000 0.000 0.233 750 R C 2.269 178.628 176.300 0.098 0.000 1.137 750 R CA 1.884 58.037 56.100 0.088 0.000 0.945 750 R CB -0.892 29.466 30.300 0.096 0.000 0.845 750 R HN 0.341 nan 8.270 nan 0.000 0.430 751 Y N 1.396 121.709 120.300 0.021 0.000 2.165 751 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 751 Y C 2.142 178.049 175.900 0.012 0.000 1.155 751 Y CA 1.666 59.775 58.100 0.015 0.000 1.164 751 Y CB -0.497 37.971 38.460 0.014 0.000 0.978 751 Y HN -0.013 nan 8.280 nan 0.000 0.513 752 L N -0.498 120.701 121.223 -0.040 0.000 2.201 752 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 752 L C 2.327 179.127 176.870 -0.117 0.000 1.105 752 L CA 0.884 55.649 54.840 -0.125 0.000 0.775 752 L CB -0.392 41.678 42.059 0.018 0.000 0.913 752 L HN 0.298 nan 8.230 nan 0.000 0.440 753 L N -0.745 120.441 121.223 -0.062 0.000 2.313 753 L HA -0.104 4.237 4.340 -0.000 0.000 0.214 753 L C 1.221 178.049 176.870 -0.069 0.000 1.119 753 L CA 0.632 55.442 54.840 -0.050 0.000 0.809 753 L CB -0.107 41.941 42.059 -0.018 0.000 0.933 753 L HN 0.240 nan 8.230 nan 0.000 0.449 754 D N -0.415 119.924 120.400 -0.101 0.000 2.369 754 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 754 D C 0.961 177.171 176.300 -0.149 0.000 1.077 754 D CA 0.159 54.102 54.000 -0.094 0.000 0.842 754 D CB 0.321 41.091 40.800 -0.050 0.000 0.947 754 D HN 0.150 nan 8.370 nan 0.000 0.509 755 A N 0.000 122.671 122.820 -0.249 0.000 0.000 755 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 755 A CA 0.000 51.883 52.037 -0.256 0.000 0.000 755 A CB 0.000 18.776 19.000 -0.374 0.000 0.000 755 A HN 0.000 nan 8.150 nan 0.000 0.000