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 1hll_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSSIVHLCAI SLDRYWSITQ AIEYNLKRTP RR 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 T HA 0.000 4.352 4.350 0.003 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 S N 0.692 116.393 115.700 0.002 0.000 2.548 2 S HA 0.216 4.694 4.470 0.013 0.000 0.215 2 S C 1.043 175.648 174.600 0.008 0.000 0.976 2 S CA -0.042 58.162 58.200 0.005 0.000 0.908 2 S CB 0.212 63.409 63.200 -0.004 0.000 0.781 2 S HN -0.052 8.256 8.310 -0.002 0.000 0.519 3 S N -0.810 114.892 115.700 0.004 0.000 2.605 3 S HA 0.062 4.531 4.470 -0.002 0.000 0.217 3 S C 0.192 174.807 174.600 0.025 0.000 0.958 3 S CA 0.267 58.470 58.200 0.006 0.000 0.919 3 S CB -0.444 62.753 63.200 -0.004 0.000 0.780 3 S HN 0.126 8.457 8.310 0.002 -0.020 0.507 4 I N -1.210 119.377 120.570 0.029 0.000 3.345 4 I HA 0.002 4.188 4.170 0.028 0.000 0.258 4 I C 0.991 177.129 176.117 0.036 0.000 1.134 4 I CA 1.838 63.155 61.300 0.028 0.000 1.457 4 I CB 1.185 39.194 38.000 0.015 0.000 1.425 4 I HN -0.917 7.211 8.210 0.025 0.097 0.461 5 V N 0.892 120.825 119.914 0.033 0.000 2.233 5 V HA -0.631 3.495 4.120 0.009 0.000 0.252 5 V C 1.894 178.010 176.094 0.036 0.000 1.063 5 V CA 4.244 66.559 62.300 0.026 0.000 1.032 5 V CB -1.005 30.831 31.823 0.023 0.000 0.645 5 V HN -0.393 7.813 8.190 0.027 0.000 0.446 6 H N -0.369 118.694 119.070 -0.012 0.000 2.292 6 H HA -0.334 4.213 4.556 -0.015 0.000 0.292 6 H C 2.943 178.265 175.328 -0.009 0.000 1.100 6 H CA 3.915 59.956 56.048 -0.011 0.000 1.238 6 H CB 0.025 29.781 29.762 -0.009 0.000 1.355 6 H HN -0.649 7.717 8.280 0.144 0.000 0.484 7 L N -0.656 120.621 121.223 0.091 0.000 1.971 7 L HA -0.355 4.011 4.340 0.044 0.000 0.215 7 L C 1.708 178.578 176.870 0.000 0.000 1.072 7 L CA 3.336 58.200 54.840 0.041 0.000 0.758 7 L CB 0.008 42.094 42.059 0.044 0.000 0.889 7 L HN -0.740 7.505 8.230 0.121 0.057 0.433 8 C N -1.730 117.571 119.300 0.001 0.000 2.403 8 C HA -0.500 3.959 4.460 -0.000 0.000 0.282 8 C C 1.371 176.342 174.990 -0.032 0.000 1.297 8 C CA 4.453 63.466 59.018 -0.009 0.000 1.785 8 C CB -0.438 27.297 27.740 -0.007 0.000 1.963 8 C HN 0.458 8.527 8.230 0.013 0.169 0.507 9 A N -2.248 120.535 122.820 -0.062 0.000 2.252 9 A HA -0.076 4.191 4.320 -0.088 0.000 0.207 9 A C 0.060 177.586 177.584 -0.096 0.000 1.194 9 A CA 1.842 53.818 52.037 -0.102 0.000 0.809 9 A CB -0.811 18.092 19.000 -0.162 0.000 0.814 9 A HN 0.161 8.075 8.150 -0.060 0.201 0.482 10 I N -2.868 117.665 120.570 -0.062 0.000 3.366 10 I HA 0.004 4.147 4.170 -0.045 0.000 0.267 10 I C 1.281 177.390 176.117 -0.014 0.000 1.149 10 I CA 2.049 63.325 61.300 -0.039 0.000 1.436 10 I CB 1.507 39.490 38.000 -0.028 0.000 1.379 10 I HN 0.083 8.063 8.210 -0.048 0.202 0.460 11 S N 0.337 116.035 115.700 -0.003 0.000 2.469 11 S HA -0.253 4.218 4.470 0.001 0.000 0.238 11 S C 1.440 176.063 174.600 0.039 0.000 0.998 11 S CA 3.240 61.450 58.200 0.016 0.000 0.957 11 S CB -0.015 63.203 63.200 0.031 0.000 0.764 11 S HN -0.595 7.713 8.310 -0.004 0.000 0.514 12 L N -1.249 119.997 121.223 0.038 0.000 2.130 12 L HA -0.102 4.309 4.340 0.118 0.000 0.200 12 L C 1.118 178.044 176.870 0.092 0.000 1.075 12 L CA 2.748 57.628 54.840 0.066 0.000 0.768 12 L CB 0.200 42.267 42.059 0.013 0.000 0.933 12 L HN -0.669 7.477 8.230 0.019 0.096 0.451 13 D N -1.322 119.108 120.400 0.050 0.000 2.133 13 D HA -0.409 4.313 4.640 0.137 0.000 0.192 13 D C 1.821 178.217 176.300 0.160 0.000 1.001 13 D CA 4.173 58.237 54.000 0.108 0.000 0.844 13 D CB -0.094 40.733 40.800 0.044 0.000 0.944 13 D HN -0.109 8.265 8.370 0.006 0.000 0.447 14 R N -2.015 118.518 120.500 0.054 0.000 2.134 14 R HA -0.395 3.961 4.340 0.026 0.000 0.248 14 R C 2.684 178.999 176.300 0.025 0.000 1.143 14 R CA 3.368 59.468 56.100 -0.000 0.000 0.957 14 R CB 0.149 30.388 30.300 -0.102 0.000 0.867 14 R HN -0.634 7.653 8.270 0.020 -0.005 0.441 15 Y N -4.609 115.759 120.300 0.114 0.000 2.529 15 Y HA -0.059 4.532 4.550 0.067 0.000 0.290 15 Y C 1.114 177.123 175.900 0.182 0.000 1.177 15 Y CA -0.191 57.975 58.100 0.110 0.000 1.305 15 Y CB -0.817 37.701 38.460 0.097 0.000 1.047 15 Y HN -0.458 7.750 8.280 0.038 0.094 0.522 16 W N 1.299 122.613 121.300 0.024 0.000 2.413 16 W HA -0.414 4.256 4.660 0.016 0.000 0.315 16 W C 1.145 177.670 176.519 0.010 0.000 1.186 16 W CA 2.562 59.916 57.345 0.013 0.000 1.326 16 W CB 0.635 30.097 29.460 0.004 0.000 1.153 16 W HN 0.114 8.271 8.180 0.337 0.226 0.489 17 S N -0.075 115.549 115.700 -0.125 0.000 2.370 17 S HA -0.397 3.783 4.470 -0.483 0.000 0.226 17 S C 2.189 176.661 174.600 -0.213 0.000 1.033 17 S CA 4.138 62.185 58.200 -0.255 0.000 1.011 17 S CB -0.325 62.831 63.200 -0.074 0.000 0.852 17 S HN -0.766 7.622 8.310 0.130 0.000 0.457 18 I N -0.573 119.930 120.570 -0.112 0.000 2.099 18 I HA -0.441 3.682 4.170 -0.078 0.000 0.239 18 I C 2.018 178.067 176.117 -0.113 0.000 1.066 18 I CA 3.544 64.797 61.300 -0.079 0.000 1.324 18 I CB 0.083 38.074 38.000 -0.016 0.000 1.037 18 I HN -0.617 7.545 8.210 -0.059 0.013 0.401 19 T N 1.774 116.260 114.554 -0.113 0.000 2.653 19 T HA -0.536 3.774 4.350 -0.067 0.000 0.268 19 T C 1.710 176.287 174.700 -0.205 0.000 1.035 19 T CA 5.361 67.389 62.100 -0.119 0.000 1.154 19 T CB -0.354 68.480 68.868 -0.057 0.000 0.862 19 T HN -0.613 7.587 8.240 -0.067 0.000 0.441 20 Q N 0.011 119.579 119.800 -0.388 0.000 2.368 20 Q HA -0.274 3.853 4.340 -0.354 0.000 0.210 20 Q C 0.938 176.826 176.000 -0.187 0.000 0.982 20 Q CA 2.414 57.984 55.803 -0.389 0.000 0.884 20 Q CB 0.089 28.460 28.738 -0.611 0.000 0.933 20 Q HN -0.203 7.754 8.270 -0.529 -0.005 0.460 21 A N -3.762 118.973 122.820 -0.142 0.000 2.348 21 A HA 0.144 4.428 4.320 -0.061 0.000 0.224 21 A C 0.233 177.786 177.584 -0.052 0.000 1.227 21 A CA 0.920 52.906 52.037 -0.085 0.000 0.885 21 A CB 0.629 19.568 19.000 -0.102 0.000 0.933 21 A HN -0.477 7.495 8.150 -0.168 0.077 0.506 22 I N -0.907 119.634 120.570 -0.050 0.000 2.681 22 I HA -0.219 3.934 4.170 -0.029 0.000 0.247 22 I C 1.471 177.576 176.117 -0.020 0.000 1.091 22 I CA 2.692 63.972 61.300 -0.033 0.000 1.442 22 I CB 1.188 39.167 38.000 -0.035 0.000 1.219 22 I HN -0.551 7.433 8.210 -0.068 0.185 0.451 23 E N 0.496 120.678 120.200 -0.030 0.000 2.401 23 E HA -0.340 3.997 4.350 -0.022 0.000 0.199 23 E C 2.313 178.899 176.600 -0.024 0.000 1.023 23 E CA 2.766 59.149 56.400 -0.029 0.000 0.859 23 E CB -0.294 29.380 29.700 -0.043 0.000 0.780 23 E HN -0.641 7.691 8.360 -0.047 0.000 0.523 24 Y N -2.638 117.630 120.300 -0.052 0.000 2.200 24 Y HA -0.216 4.308 4.550 -0.043 0.000 0.290 24 Y C 0.216 176.094 175.900 -0.035 0.000 1.137 24 Y CA 2.556 60.627 58.100 -0.047 0.000 1.163 24 Y CB 0.448 38.872 38.460 -0.059 0.000 0.988 24 Y HN -0.147 8.152 8.280 0.028 -0.002 0.518 25 N N -0.701 118.017 118.700 0.030 0.000 2.841 25 N HA 0.194 4.940 4.740 0.010 0.000 0.257 25 N C -1.660 173.848 175.510 -0.003 0.000 1.396 25 N CA 0.098 53.153 53.050 0.008 0.000 0.823 25 N CB 0.469 38.955 38.487 -0.002 0.000 1.162 25 N HN -0.122 8.133 8.380 0.021 0.138 0.503 26 L N -1.034 120.186 121.223 -0.005 0.000 2.769 26 L HA 0.229 4.565 4.340 -0.007 0.000 0.175 26 L C -0.575 176.291 176.870 -0.006 0.000 1.099 26 L CA 1.165 56.001 54.840 -0.007 0.000 0.876 26 L CB 1.856 43.909 42.059 -0.009 0.000 1.498 26 L HN -0.470 7.757 8.230 -0.004 0.000 0.499 27 K N -0.619 119.777 120.400 -0.006 0.000 2.961 27 K HA 0.084 4.401 4.320 -0.005 0.000 0.187 27 K C -1.352 175.244 176.600 -0.006 0.000 1.110 27 K CA -0.430 55.854 56.287 -0.005 0.000 0.968 27 K CB -0.230 32.267 32.500 -0.005 0.000 1.287 27 K HN -0.094 8.151 8.250 -0.008 0.000 0.578 28 R N 0.641 121.138 120.500 -0.005 0.000 2.720 28 R HA 0.119 4.455 4.340 -0.005 0.000 0.272 28 R C -1.450 174.847 176.300 -0.004 0.000 0.991 28 R CA -0.844 55.254 56.100 -0.005 0.000 1.010 28 R CB 1.808 32.106 30.300 -0.003 0.000 1.141 28 R HN -0.554 7.658 8.270 -0.005 0.056 0.494 29 T N 0.909 115.461 114.554 -0.004 0.000 3.477 29 T HA 0.454 5.176 4.350 -0.003 -0.374 0.347 29 T C -1.797 172.901 174.700 -0.003 0.000 1.567 29 T CA -3.637 58.461 62.100 -0.003 0.000 1.169 29 T CB 0.110 68.976 68.868 -0.003 0.000 1.196 29 T HN 0.194 8.431 8.240 -0.004 0.000 0.768 30 P HA -0.150 4.260 4.420 -0.003 0.008 0.263 30 P C -1.539 175.759 177.300 -0.003 0.000 1.168 30 P CA 0.272 63.370 63.100 -0.003 0.000 0.759 30 P CB 0.541 32.239 31.700 -0.003 0.000 0.782 31 R N 1.755 122.254 120.500 -0.003 0.000 2.869 31 R HA 0.435 4.774 4.340 -0.002 0.000 0.263 31 R C -1.804 174.495 176.300 -0.003 0.000 1.066 31 R CA -1.758 54.341 56.100 -0.003 0.000 0.960 31 R CB 4.727 35.026 30.300 -0.002 0.000 1.221 31 R HN 1.160 9.176 8.270 -0.003 0.252 0.474 32 R N 0.000 120.498 120.500 -0.003 0.000 0.000 32 R HA 0.000 4.295 4.340 -0.003 0.043 0.000 32 R CA 0.000 56.099 56.100 -0.003 0.000 0.000 32 R CB 0.000 30.299 30.300 -0.003 0.000 0.000 32 R HN 0.000 8.388 8.270 -0.002 -0.119 0.000