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 1aw8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 2.459 123.029 120.570 0.001 0.000 2.377 2 I HA 0.588 4.758 4.170 0.000 0.000 0.293 2 I C -0.169 175.948 176.117 0.001 0.000 0.987 2 I CA -0.387 60.914 61.300 0.001 0.000 1.185 2 I CB 1.478 39.479 38.000 0.002 0.000 1.341 2 I HN 0.722 nan 8.210 nan 0.000 0.455 3 R N 3.435 123.936 120.500 0.001 0.000 2.598 3 R HA 0.537 4.877 4.340 0.000 0.000 0.279 3 R C -0.520 175.781 176.300 0.002 0.000 0.984 3 R CA -0.610 55.491 56.100 0.001 0.000 0.999 3 R CB 1.425 31.726 30.300 0.001 0.000 1.114 3 R HN 0.479 nan 8.270 nan 0.000 0.493 4 T N 3.635 118.191 114.554 0.002 0.000 2.770 4 T HA 0.416 4.766 4.350 0.000 0.000 0.297 4 T C 0.111 174.812 174.700 0.002 0.000 0.997 4 T CA -0.510 61.592 62.100 0.002 0.000 0.949 4 T CB 0.546 69.415 68.868 0.003 0.000 0.941 4 T HN 0.133 nan 8.240 nan 0.000 0.457 5 M N 2.915 122.517 119.600 0.002 0.000 2.528 5 M HA 0.451 4.931 4.480 0.000 0.000 0.321 5 M C -0.317 175.985 176.300 0.003 0.000 1.153 5 M CA -1.555 53.746 55.300 0.002 0.000 0.951 5 M CB 1.547 34.148 32.600 0.001 0.000 1.705 5 M HN 0.434 nan 8.290 nan 0.000 0.451 6 L N 3.156 124.381 121.223 0.004 0.000 2.477 6 L HA 0.013 4.353 4.340 0.000 0.000 0.272 6 L C 1.361 178.234 176.870 0.004 0.000 1.157 6 L CA 0.769 55.612 54.840 0.005 0.000 0.889 6 L CB 0.264 42.326 42.059 0.006 0.000 1.158 6 L HN 0.749 nan 8.230 nan 0.000 0.473 7 Q N 3.997 123.800 119.800 0.005 0.000 2.123 7 Q HA 0.207 4.548 4.340 0.000 0.000 0.196 7 Q C 0.404 176.407 176.000 0.006 0.000 0.958 7 Q CA 1.095 56.901 55.803 0.005 0.000 0.841 7 Q CB 0.431 29.172 28.738 0.005 0.000 0.915 7 Q HN 0.886 nan 8.270 nan 0.000 0.455 8 G N 0.046 108.851 108.800 0.008 0.000 2.451 8 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 8 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 8 G C -1.874 173.037 174.900 0.018 0.000 1.427 8 G CA -0.330 44.776 45.100 0.011 0.000 0.792 8 G HN 0.180 nan 8.290 nan 0.000 0.498 9 K N -1.039 119.376 120.400 0.025 0.000 2.575 9 K HA 0.680 5.001 4.320 0.000 0.000 0.279 9 K C -1.647 174.983 176.600 0.050 0.000 0.969 9 K CA -1.086 55.224 56.287 0.039 0.000 0.868 9 K CB 1.675 34.210 32.500 0.057 0.000 1.457 9 K HN 0.419 nan 8.250 nan 0.000 0.426 10 L N 2.684 123.935 121.223 0.047 0.000 2.277 10 L HA 0.330 4.670 4.340 0.000 0.000 0.284 10 L C -0.722 176.186 176.870 0.063 0.000 1.028 10 L CA -0.927 53.941 54.840 0.046 0.000 0.835 10 L CB 0.727 42.795 42.059 0.016 0.000 1.215 10 L HN 0.683 nan 8.230 nan 0.000 0.425 11 H N 5.072 124.139 119.070 -0.004 0.000 2.705 11 H HA 0.288 4.844 4.556 0.000 0.000 0.291 11 H C -0.105 175.221 175.328 -0.004 0.000 1.085 11 H CA -0.193 55.852 56.048 -0.004 0.000 1.357 11 H CB 0.264 30.024 29.762 -0.004 0.000 1.419 11 H HN 0.443 nan 8.280 nan 0.000 0.462 12 R N 2.262 122.534 120.500 -0.380 0.000 3.261 12 R HA -0.137 4.203 4.340 0.000 0.000 0.257 12 R C -0.552 175.687 176.300 -0.103 0.000 1.014 12 R CA 0.605 56.550 56.100 -0.257 0.000 0.681 12 R CB -2.300 27.841 30.300 -0.265 0.000 1.155 12 R HN 0.386 nan 8.270 nan 0.000 0.424 13 V N -1.956 117.913 119.914 -0.075 0.000 2.904 13 V HA 0.447 4.567 4.120 0.000 0.000 0.305 13 V C 0.712 176.781 176.094 -0.042 0.000 1.067 13 V CA -0.635 61.642 62.300 -0.040 0.000 1.044 13 V CB 1.943 33.750 31.823 -0.026 0.000 1.050 13 V HN 0.231 nan 8.190 nan 0.000 0.475 14 K N 2.058 122.441 120.400 -0.028 0.000 2.185 14 K HA 0.563 4.883 4.320 0.000 0.000 0.269 14 K C -0.928 175.661 176.600 -0.018 0.000 0.987 14 K CA -0.708 55.564 56.287 -0.025 0.000 0.865 14 K CB 1.857 34.347 32.500 -0.018 0.000 1.090 14 K HN 0.693 nan 8.250 nan 0.000 0.450 15 V N 3.658 123.560 119.914 -0.021 0.000 2.585 15 V HA -0.039 4.081 4.120 0.000 0.000 0.296 15 V C 1.472 177.566 176.094 -0.000 0.000 1.035 15 V CA 0.567 62.858 62.300 -0.016 0.000 1.084 15 V CB 0.991 32.797 31.823 -0.027 0.000 0.953 15 V HN 1.053 nan 8.190 nan 0.000 0.483 16 T N 0.351 114.917 114.554 0.020 0.000 2.985 16 T HA 0.216 4.566 4.350 0.000 0.000 0.254 16 T C 0.225 174.994 174.700 0.116 0.000 1.021 16 T CA 0.179 62.306 62.100 0.045 0.000 0.957 16 T CB -0.030 68.858 68.868 0.034 0.000 1.047 16 T HN 0.730 nan 8.240 nan 0.000 0.511 17 H N -0.055 118.996 119.070 -0.032 0.000 3.079 17 H HA 0.668 5.224 4.556 0.000 0.000 0.356 17 H C -1.846 173.456 175.328 -0.044 0.000 1.221 17 H CA -0.275 55.753 56.048 -0.032 0.000 1.185 17 H CB 1.792 31.536 29.762 -0.030 0.000 1.882 17 H HN 0.332 nan 8.280 nan 0.000 0.543 18 A N 3.156 125.627 122.820 -0.582 0.000 2.381 18 A HA 0.485 4.805 4.320 0.000 0.000 0.299 18 A C -1.511 175.768 177.584 -0.509 0.000 1.049 18 A CA -0.548 51.256 52.037 -0.389 0.000 0.715 18 A CB 1.138 19.999 19.000 -0.231 0.000 1.222 18 A HN 0.633 nan 8.150 nan 0.000 0.428 19 D N 3.104 123.337 120.400 -0.277 0.000 2.375 19 D HA 0.224 4.864 4.640 0.000 0.000 0.259 19 D C 0.640 176.891 176.300 -0.080 0.000 1.235 19 D CA -0.455 53.465 54.000 -0.133 0.000 0.924 19 D CB 0.842 41.676 40.800 0.057 0.000 1.143 19 D HN 0.233 nan 8.370 nan 0.000 0.529 20 L N 2.477 123.593 121.223 -0.178 0.000 2.127 20 L HA -0.084 4.256 4.340 0.000 0.000 0.211 20 L C 0.954 177.630 176.870 -0.323 0.000 1.089 20 L CA 1.531 56.197 54.840 -0.289 0.000 0.757 20 L CB -0.634 41.139 42.059 -0.476 0.000 0.899 20 L HN 0.552 nan 8.230 nan 0.000 0.434 21 H N -2.001 117.109 119.070 0.068 0.000 2.550 21 H HA 0.065 4.621 4.556 0.000 0.000 0.304 21 H C -0.478 174.918 175.328 0.113 0.000 1.086 21 H CA -0.721 55.371 56.048 0.074 0.000 1.089 21 H CB -0.702 29.086 29.762 0.043 0.000 1.528 21 H HN 0.170 nan 8.280 nan 0.000 0.539 22 Y N 1.989 122.331 120.300 0.069 0.000 2.544 22 Y HA 0.121 4.671 4.550 0.000 0.000 0.330 22 Y C 0.177 176.111 175.900 0.057 0.000 1.136 22 Y CA -0.334 57.803 58.100 0.062 0.000 1.417 22 Y CB 0.504 38.989 38.460 0.040 0.000 1.229 22 Y HN 0.116 nan 8.280 nan 0.000 0.532 23 E N 5.296 125.235 120.200 -0.435 0.000 2.489 23 E HA 0.575 4.926 4.350 0.000 0.000 0.232 23 E C -0.644 175.567 176.600 -0.649 0.000 0.990 23 E CA -0.269 55.876 56.400 -0.425 0.000 0.768 23 E CB 0.141 29.738 29.700 -0.171 0.000 1.270 23 E HN 0.927 nan 8.360 nan 0.000 0.423 24 G N 0.000 108.217 108.800 -0.972 0.000 5.446 24 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G CA 0.000 44.736 45.100 -0.607 0.000 0.502 24 G HN 0.000 nan 8.290 nan 0.000 0.925