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 3cfv_1_E DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRG 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 24 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 24 D C 0.000 176.300 176.300 -0.000 0.000 2.045 24 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 24 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 25 N N -0.689 118.011 118.700 -0.000 0.000 2.432 25 N HA 0.516 5.256 4.740 -0.000 0.000 0.292 25 N C 1.239 176.749 175.510 -0.000 0.000 1.193 25 N CA -0.914 52.136 53.050 -0.000 0.000 0.878 25 N CB 1.749 40.236 38.487 -0.000 0.000 1.252 25 N HN 0.367 8.747 8.380 -0.000 0.000 0.520 26 I N -3.103 117.467 120.570 -0.000 0.000 2.493 26 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 26 I C 2.243 178.360 176.117 -0.000 0.000 1.160 26 I CA 1.010 62.310 61.300 -0.000 0.000 1.445 26 I CB -0.654 37.346 38.000 -0.000 0.000 1.086 26 I HN 0.719 8.929 8.210 -0.000 0.000 0.433 27 Q N 2.110 121.910 119.800 -0.000 0.000 2.079 27 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 27 Q C 2.318 178.318 176.000 -0.000 0.000 0.974 27 Q CA 1.950 57.753 55.803 -0.000 0.000 0.840 27 Q CB -0.283 28.455 28.738 -0.000 0.000 0.898 27 Q HN 0.588 8.858 8.270 -0.000 0.000 0.430 28 G N 0.248 109.048 108.800 -0.000 0.000 2.470 28 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 28 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 28 G C 1.168 176.068 174.900 -0.000 0.000 1.121 28 G CA 0.619 45.719 45.100 -0.000 0.000 0.766 28 G HN 0.304 8.594 8.290 -0.000 0.000 0.553 29 I N 1.318 121.888 120.570 -0.000 0.000 2.333 29 I HA -0.012 4.158 4.170 -0.000 0.000 0.246 29 I C 2.826 178.943 176.117 -0.000 0.000 1.106 29 I CA 1.740 63.040 61.300 -0.000 0.000 1.411 29 I CB -0.168 37.832 38.000 -0.000 0.000 1.082 29 I HN 0.221 8.431 8.210 -0.000 0.000 0.420 30 T N -3.368 111.186 114.554 -0.000 0.000 3.086 30 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 30 T C 1.714 176.414 174.700 -0.000 0.000 1.074 30 T CA 0.004 62.104 62.100 -0.000 0.000 0.988 30 T CB -0.066 68.802 68.868 -0.000 0.000 0.988 30 T HN 0.137 8.377 8.240 -0.000 0.000 0.530 31 K N 1.617 122.017 120.400 -0.000 0.000 2.025 31 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 31 K C -0.783 175.817 176.600 -0.000 0.000 1.049 31 K CA 1.329 57.616 56.287 -0.000 0.000 0.933 31 K CB -0.759 31.741 32.500 -0.000 0.000 0.714 31 K HN 0.314 8.564 8.250 -0.000 0.000 0.438 32 P HA -0.067 4.353 4.420 -0.000 0.000 0.221 32 P C 0.736 178.036 177.300 -0.000 0.000 1.150 32 P CA 1.108 64.208 63.100 -0.000 0.000 0.800 32 P CB 0.117 31.817 31.700 -0.000 0.000 0.787 33 A N -0.207 122.613 122.820 -0.000 0.000 1.897 33 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 33 A C 2.058 179.642 177.584 -0.000 0.000 1.181 33 A CA 1.213 53.250 52.037 -0.000 0.000 0.620 33 A CB -1.333 17.667 19.000 -0.000 0.000 0.821 33 A HN -0.002 8.148 8.150 -0.000 0.000 0.443 34 I N -0.142 120.428 120.570 -0.000 0.000 2.252 34 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 34 I C 2.466 178.583 176.117 -0.000 0.000 1.102 34 I CA 1.291 62.591 61.300 -0.000 0.000 1.385 34 I CB -1.348 36.652 38.000 -0.000 0.000 1.064 34 I HN 0.334 8.544 8.210 -0.000 0.000 0.414 35 R N 0.165 120.665 120.500 -0.000 0.000 2.152 35 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 35 R C 2.399 178.699 176.300 -0.000 0.000 1.117 35 R CA 0.817 56.917 56.100 -0.000 0.000 0.981 35 R CB -0.143 30.157 30.300 -0.000 0.000 0.870 35 R HN 0.358 8.628 8.270 -0.000 0.000 0.451 36 R N 0.183 120.683 120.500 -0.000 0.000 2.073 36 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 36 R C 2.195 178.495 176.300 -0.000 0.000 1.120 36 R CA 0.790 56.890 56.100 -0.000 0.000 0.967 36 R CB -0.306 29.994 30.300 -0.000 0.000 0.862 36 R HN 0.099 8.369 8.270 -0.000 0.000 0.436 37 L N 0.784 122.007 121.223 -0.000 0.000 2.131 37 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 37 L C 2.142 179.012 176.870 -0.000 0.000 1.092 37 L CA 1.706 56.546 54.840 -0.000 0.000 0.759 37 L CB -0.403 41.656 42.059 -0.000 0.000 0.903 37 L HN 0.092 8.322 8.230 -0.000 0.000 0.435 38 A N -0.549 122.271 122.820 -0.000 0.000 1.969 38 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 38 A C 2.308 179.892 177.584 -0.000 0.000 1.169 38 A CA 1.435 53.472 52.037 -0.000 0.000 0.635 38 A CB -0.414 18.586 19.000 -0.000 0.000 0.810 38 A HN 0.515 8.665 8.150 -0.000 0.000 0.445 39 R N -1.030 119.470 120.500 -0.000 0.000 2.300 39 R HA 0.156 4.496 4.340 -0.000 0.000 0.199 39 R C 1.474 177.774 176.300 -0.000 0.000 0.920 39 R CA 0.337 56.437 56.100 -0.000 0.000 1.046 39 R CB 0.074 30.374 30.300 -0.000 0.000 0.984 39 R HN 0.396 8.666 8.270 -0.000 0.000 0.493 40 R N 0.290 120.790 120.500 -0.000 0.000 2.362 40 R HA 0.192 4.532 4.340 -0.000 0.000 0.227 40 R C 0.441 176.741 176.300 -0.000 0.000 0.905 40 R CA 0.396 56.496 56.100 -0.000 0.000 1.067 40 R CB 1.038 31.338 30.300 -0.000 0.000 1.078 40 R HN 0.229 8.499 8.270 -0.000 0.000 0.516 41 G N 0.000 108.800 108.800 -0.000 0.000 0.000 41 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 41 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 41 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 41 G HN 0.000 8.290 8.290 -0.000 0.000 0.000