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 3et1_1_P DATA FIRST_RESID 682 DATA SEQUENCE SLTERHKILH RLLQE 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 682 S HA 0.000 nan 4.470 nan 0.000 0.327 682 S C 0.000 174.625 174.600 0.042 0.000 1.055 682 S CA 0.000 58.209 58.200 0.014 0.000 1.107 682 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 683 L N 1.035 122.293 121.223 0.059 0.000 2.262 683 L HA 0.102 4.441 4.340 -0.000 0.000 0.197 683 L C 2.283 179.232 176.870 0.132 0.000 1.073 683 L CA 0.945 55.871 54.840 0.145 0.000 0.800 683 L CB -0.848 41.262 42.059 0.084 0.000 0.987 683 L HN 0.776 nan 8.230 nan 0.000 0.470 684 T N 0.127 114.684 114.554 0.005 0.000 2.848 684 T HA -0.213 4.137 4.350 -0.000 0.000 0.269 684 T C 1.499 176.072 174.700 -0.212 0.000 1.081 684 T CA 1.536 63.508 62.100 -0.215 0.000 1.125 684 T CB -0.152 68.465 68.868 -0.418 0.000 0.848 684 T HN 0.417 nan 8.240 nan 0.000 0.503 685 E N 0.240 120.389 120.200 -0.085 0.000 2.127 685 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 685 E C 2.244 178.816 176.600 -0.046 0.000 0.964 685 E CA 0.239 56.597 56.400 -0.070 0.000 0.832 685 E CB 0.067 29.735 29.700 -0.054 0.000 0.790 685 E HN 0.280 nan 8.360 nan 0.000 0.465 686 R N 0.655 121.139 120.500 -0.028 0.000 2.323 686 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 686 R C 0.019 176.097 176.300 -0.369 0.000 0.988 686 R CA 0.563 56.577 56.100 -0.144 0.000 1.041 686 R CB -0.011 30.212 30.300 -0.127 0.000 0.926 686 R HN 0.251 nan 8.270 nan 0.000 0.476 687 H N -0.365 118.702 119.070 -0.004 0.000 2.511 687 H HA 0.172 4.728 4.556 -0.000 0.000 0.228 687 H C 0.552 175.906 175.328 0.045 0.000 1.424 687 H CA -0.364 55.699 56.048 0.025 0.000 1.321 687 H CB 0.884 30.673 29.762 0.045 0.000 1.720 687 H HN -0.075 nan 8.280 nan 0.000 0.512 688 K N 1.212 121.654 120.400 0.069 0.000 1.965 688 K HA -0.131 4.188 4.320 -0.000 0.000 0.220 688 K C 1.370 178.037 176.600 0.112 0.000 1.046 688 K CA 1.885 58.211 56.287 0.064 0.000 0.974 688 K CB -0.026 32.485 32.500 0.018 0.000 0.738 688 K HN 0.373 nan 8.250 nan 0.000 0.444 689 I N 1.587 122.203 120.570 0.077 0.000 2.113 689 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 689 I C 2.600 178.770 176.117 0.088 0.000 1.064 689 I CA 1.354 62.696 61.300 0.070 0.000 1.320 689 I CB -0.512 37.516 38.000 0.048 0.000 1.028 689 I HN 0.353 nan 8.210 nan 0.000 0.406 690 L N 0.256 121.546 121.223 0.112 0.000 1.990 690 L HA -0.329 4.011 4.340 -0.000 0.000 0.213 690 L C 2.899 179.830 176.870 0.101 0.000 1.072 690 L CA 1.932 56.835 54.840 0.105 0.000 0.755 690 L CB -0.770 41.375 42.059 0.143 0.000 0.889 690 L HN 0.459 nan 8.230 nan 0.000 0.432 691 H N 0.258 119.359 119.070 0.053 0.000 2.353 691 H HA -0.176 4.380 4.556 0.000 0.000 0.298 691 H C 2.267 177.608 175.328 0.022 0.000 1.103 691 H CA 1.701 57.770 56.048 0.034 0.000 1.293 691 H CB 0.223 30.012 29.762 0.045 0.000 1.372 691 H HN 0.296 nan 8.280 nan 0.000 0.501 692 R N 0.144 120.716 120.500 0.120 0.000 2.096 692 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 692 R C 2.490 178.788 176.300 -0.002 0.000 1.127 692 R CA 0.393 56.528 56.100 0.058 0.000 0.968 692 R CB -0.853 29.489 30.300 0.070 0.000 0.861 692 R HN 0.269 nan 8.270 nan 0.000 0.440 693 L N 0.696 121.920 121.223 0.001 0.000 2.083 693 L HA -0.094 4.245 4.340 -0.000 0.000 0.209 693 L C 2.254 179.096 176.870 -0.046 0.000 1.083 693 L CA 1.202 56.034 54.840 -0.014 0.000 0.752 693 L CB -0.846 41.213 42.059 -0.000 0.000 0.899 693 L HN 0.078 nan 8.230 nan 0.000 0.433 694 L N -0.720 120.452 121.223 -0.086 0.000 2.261 694 L HA -0.146 4.194 4.340 -0.000 0.000 0.216 694 L C 0.796 177.590 176.870 -0.127 0.000 1.114 694 L CA 1.236 56.001 54.840 -0.124 0.000 0.777 694 L CB -0.941 40.999 42.059 -0.199 0.000 0.910 694 L HN 0.446 nan 8.230 nan 0.000 0.440 695 Q N 0.493 120.217 119.800 -0.127 0.000 2.636 695 Q HA 0.243 4.583 4.340 -0.000 0.000 0.233 695 Q C -0.354 175.618 176.000 -0.048 0.000 1.143 695 Q CA -0.358 55.389 55.803 -0.094 0.000 0.969 695 Q CB 0.985 29.661 28.738 -0.104 0.000 1.185 695 Q HN 0.115 nan 8.270 nan 0.000 0.546 696 E N 0.000 120.177 120.200 -0.039 0.000 0.000 696 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 696 E CA 0.000 56.386 56.400 -0.023 0.000 0.000 696 E CB 0.000 29.690 29.700 -0.017 0.000 0.000 696 E HN 0.000 nan 8.360 nan 0.000 0.000