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 1a93_1_B DATA FIRST_RESID 3 DATA SEQUENCE CGGMRRKNDT HQQDIDDLKR QNALLEQQVR AL 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 3 C HA 0.000 4.465 4.460 0.008 0.000 0.325 3 C C 0.000 174.996 174.990 0.010 0.000 1.270 3 C CA 0.000 59.023 59.018 0.009 0.000 1.963 3 C CB 0.000 27.747 27.740 0.011 0.000 2.134 4 G N 1.079 109.885 108.800 0.009 0.000 1.819 4 G HA2 -0.101 3.863 3.960 0.006 0.000 0.217 4 G HA3 -0.101 3.864 3.960 0.008 0.000 0.217 4 G C -0.282 174.624 174.900 0.009 0.000 1.982 4 G CA -0.273 44.831 45.100 0.008 0.000 1.468 4 G HN -0.013 8.282 8.290 0.009 0.000 0.474 5 G N 2.586 111.393 108.800 0.011 0.000 3.628 5 G HA2 0.484 4.449 3.960 0.008 0.000 0.328 5 G HA3 0.484 4.449 3.960 0.008 0.000 0.328 5 G C -0.282 174.631 174.900 0.022 0.000 1.200 5 G CA -0.905 44.202 45.100 0.012 0.000 1.364 5 G HN 0.181 8.479 8.290 0.013 0.000 0.503 6 M N 3.635 123.248 119.600 0.021 0.000 2.102 6 M HA -0.270 4.232 4.480 0.035 0.000 0.259 6 M C 1.592 177.912 176.300 0.034 0.000 1.083 6 M CA 3.679 58.996 55.300 0.028 0.000 1.141 6 M CB 0.181 32.793 32.600 0.020 0.000 1.318 6 M HN -0.530 7.769 8.290 0.016 0.000 0.421 7 R N -1.585 118.928 120.500 0.023 0.000 2.115 7 R HA -0.263 4.095 4.340 0.029 0.000 0.226 7 R C 2.487 178.799 176.300 0.020 0.000 1.100 7 R CA 3.149 59.262 56.100 0.023 0.000 0.980 7 R CB -0.597 29.712 30.300 0.014 0.000 0.875 7 R HN 0.278 8.558 8.270 0.017 0.000 0.445 8 R N -0.947 119.560 120.500 0.012 0.000 2.070 8 R HA -0.305 4.031 4.340 -0.006 0.000 0.232 8 R C 2.016 178.307 176.300 -0.014 0.000 1.138 8 R CA 3.473 59.571 56.100 -0.003 0.000 0.936 8 R CB -0.457 29.839 30.300 -0.008 0.000 0.839 8 R HN 0.182 8.440 8.270 0.012 0.019 0.429 9 K N -1.272 119.129 120.400 0.002 0.000 2.057 9 K HA -0.289 3.954 4.320 -0.128 0.000 0.207 9 K C 2.688 179.334 176.600 0.077 0.000 1.049 9 K CA 3.292 59.570 56.287 -0.015 0.000 0.931 9 K CB -0.316 32.231 32.500 0.078 0.000 0.714 9 K HN -0.623 7.637 8.250 0.017 0.000 0.440 10 N N -0.763 118.024 118.700 0.144 0.000 2.120 10 N HA -0.291 4.626 4.740 0.295 0.000 0.188 10 N C 1.758 177.333 175.510 0.108 0.000 1.024 10 N CA 3.261 56.414 53.050 0.171 0.000 0.852 10 N CB -0.526 38.016 38.487 0.090 0.000 1.003 10 N HN -0.434 8.005 8.380 0.098 0.000 0.424 11 D N 0.278 120.704 120.400 0.044 0.000 2.097 11 D HA -0.208 4.449 4.640 0.029 0.000 0.195 11 D C 1.983 178.282 176.300 -0.001 0.000 0.989 11 D CA 3.545 57.556 54.000 0.019 0.000 0.827 11 D CB 0.217 41.019 40.800 0.003 0.000 0.966 11 D HN 0.282 8.483 8.370 0.034 0.190 0.456 12 T N 0.018 114.539 114.554 -0.055 0.000 2.788 12 T HA -0.306 4.003 4.350 -0.069 0.000 0.268 12 T C 2.346 176.979 174.700 -0.112 0.000 1.044 12 T CA 4.295 66.328 62.100 -0.112 0.000 1.139 12 T CB -0.837 67.914 68.868 -0.196 0.000 0.867 12 T HN -0.114 8.089 8.240 -0.063 0.000 0.454 13 H N 2.522 121.592 119.070 -0.000 0.000 2.321 13 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 13 H C 2.567 177.895 175.328 -0.000 0.000 1.087 13 H CA 4.144 60.193 56.048 -0.000 0.000 1.319 13 H CB -0.370 29.392 29.762 -0.000 0.000 1.379 13 H HN 0.042 8.179 8.280 -0.075 0.098 0.501 14 Q N -0.956 118.923 119.800 0.131 0.000 2.084 14 Q HA -0.381 4.000 4.340 0.068 0.000 0.202 14 Q C 2.462 178.487 176.000 0.042 0.000 0.978 14 Q CA 3.659 59.504 55.803 0.070 0.000 0.844 14 Q CB -0.087 28.681 28.738 0.050 0.000 0.898 14 Q HN 0.053 8.406 8.270 0.139 0.000 0.426 15 Q N -0.150 119.666 119.800 0.027 0.000 2.020 15 Q HA -0.379 3.968 4.340 0.011 0.000 0.202 15 Q C 2.575 178.583 176.000 0.013 0.000 0.982 15 Q CA 3.489 59.298 55.803 0.011 0.000 0.838 15 Q CB -0.108 28.627 28.738 -0.004 0.000 0.899 15 Q HN -0.139 8.147 8.270 0.025 0.000 0.423 16 D N -0.168 120.240 120.400 0.013 0.000 2.117 16 D HA -0.256 4.388 4.640 0.007 0.000 0.197 16 D C 2.419 178.738 176.300 0.031 0.000 0.987 16 D CA 3.513 57.523 54.000 0.017 0.000 0.829 16 D CB 0.070 40.880 40.800 0.017 0.000 0.961 16 D HN -0.106 8.161 8.370 0.006 0.107 0.460 17 I N 0.067 120.665 120.570 0.047 0.000 2.060 17 I HA -0.630 3.563 4.170 0.039 0.000 0.233 17 I C 1.503 177.635 176.117 0.025 0.000 1.054 17 I CA 4.538 65.862 61.300 0.040 0.000 1.318 17 I CB 0.043 38.071 38.000 0.046 0.000 1.054 17 I HN 0.166 8.296 8.210 0.060 0.116 0.395 18 D N -1.366 119.048 120.400 0.023 0.000 2.239 18 D HA -0.403 4.245 4.640 0.014 0.000 0.202 18 D C 2.461 178.768 176.300 0.012 0.000 0.993 18 D CA 4.071 58.080 54.000 0.015 0.000 0.874 18 D CB -0.338 40.470 40.800 0.014 0.000 0.922 18 D HN -0.075 8.312 8.370 0.028 0.000 0.464 19 D N -0.895 119.512 120.400 0.012 0.000 2.149 19 D HA -0.132 4.512 4.640 0.007 0.000 0.201 19 D C 2.177 178.482 176.300 0.009 0.000 0.972 19 D CA 2.855 56.860 54.000 0.009 0.000 0.835 19 D CB 0.312 41.116 40.800 0.007 0.000 0.966 19 D HN -0.372 7.971 8.370 0.015 0.036 0.476 20 L N -0.096 121.134 121.223 0.012 0.000 2.027 20 L HA -0.380 3.965 4.340 0.009 0.000 0.206 20 L C 2.343 179.219 176.870 0.009 0.000 1.074 20 L CA 2.863 57.709 54.840 0.011 0.000 0.745 20 L CB -0.105 41.963 42.059 0.015 0.000 0.898 20 L HN -0.004 8.126 8.230 0.015 0.109 0.433 21 K N -1.542 118.864 120.400 0.010 0.000 2.147 21 K HA -0.381 3.943 4.320 0.007 0.000 0.205 21 K C 2.634 179.237 176.600 0.006 0.000 1.049 21 K CA 3.669 59.960 56.287 0.007 0.000 0.936 21 K CB -0.410 32.095 32.500 0.008 0.000 0.722 21 K HN -0.148 8.109 8.250 0.012 0.000 0.446 22 R N -0.650 119.854 120.500 0.006 0.000 2.092 22 R HA -0.308 4.035 4.340 0.004 0.000 0.231 22 R C 2.560 178.862 176.300 0.004 0.000 1.119 22 R CA 3.406 59.509 56.100 0.005 0.000 0.970 22 R CB -0.233 30.069 30.300 0.005 0.000 0.864 22 R HN -0.557 7.613 8.270 0.007 0.103 0.440 23 Q N -1.112 118.690 119.800 0.004 0.000 2.083 23 Q HA -0.237 4.105 4.340 0.003 0.000 0.198 23 Q C 2.720 178.722 176.000 0.004 0.000 0.969 23 Q CA 3.001 58.806 55.803 0.004 0.000 0.838 23 Q CB -0.284 28.456 28.738 0.004 0.000 0.900 23 Q HN -0.253 7.935 8.270 0.005 0.084 0.436 24 N N 0.130 118.832 118.700 0.004 0.000 2.223 24 N HA -0.277 4.465 4.740 0.004 0.000 0.185 24 N C 1.981 177.493 175.510 0.003 0.000 1.016 24 N CA 2.863 55.915 53.050 0.004 0.000 0.863 24 N CB -0.734 37.756 38.487 0.004 0.000 0.983 24 N HN 0.417 8.691 8.380 0.005 0.108 0.429 25 A N 1.410 124.232 122.820 0.003 0.000 1.845 25 A HA -0.273 4.049 4.320 0.003 0.000 0.215 25 A C 1.634 179.220 177.584 0.002 0.000 1.195 25 A CA 3.188 55.227 52.037 0.003 0.000 0.616 25 A CB -0.466 18.536 19.000 0.003 0.000 0.832 25 A HN 0.049 8.000 8.150 0.004 0.201 0.443 26 L N -2.036 119.189 121.223 0.002 0.000 2.131 26 L HA -0.270 4.071 4.340 0.002 0.000 0.210 26 L C 2.830 179.701 176.870 0.002 0.000 1.092 26 L CA 3.491 58.332 54.840 0.002 0.000 0.759 26 L CB -0.129 41.931 42.059 0.002 0.000 0.903 26 L HN -0.627 7.605 8.230 0.003 0.000 0.435 27 L N -0.858 120.366 121.223 0.002 0.000 1.988 27 L HA -0.496 3.845 4.340 0.002 0.000 0.207 27 L C 2.173 179.044 176.870 0.002 0.000 1.071 27 L CA 3.563 58.404 54.840 0.002 0.000 0.744 27 L CB -0.456 41.604 42.059 0.002 0.000 0.893 27 L HN -0.008 8.123 8.230 0.002 0.100 0.433 28 E N -0.875 119.326 120.200 0.002 0.000 2.085 28 E HA -0.517 3.834 4.350 0.002 0.000 0.194 28 E C 2.242 178.843 176.600 0.001 0.000 0.994 28 E CA 3.495 59.897 56.400 0.002 0.000 0.801 28 E CB -0.308 29.393 29.700 0.002 0.000 0.743 28 E HN 0.274 8.520 8.360 0.002 0.115 0.453 29 Q N -2.155 117.646 119.800 0.002 0.000 2.181 29 Q HA -0.350 3.990 4.340 0.001 0.000 0.205 29 Q C 2.654 178.655 176.000 0.001 0.000 0.980 29 Q CA 3.002 58.806 55.803 0.001 0.000 0.862 29 Q CB 0.035 28.774 28.738 0.001 0.000 0.905 29 Q HN 0.071 8.342 8.270 0.002 0.000 0.429 30 Q N -1.269 118.532 119.800 0.001 0.000 2.297 30 Q HA -0.134 4.207 4.340 0.001 0.000 0.203 30 Q C 2.364 178.365 176.000 0.001 0.000 0.931 30 Q CA 2.704 58.508 55.803 0.001 0.000 0.885 30 Q CB 0.263 29.002 28.738 0.001 0.000 0.991 30 Q HN -0.559 7.569 8.270 0.001 0.142 0.498 31 V N 0.605 120.519 119.914 0.001 0.000 2.548 31 V HA -0.338 3.783 4.120 0.001 0.000 0.249 31 V C 1.745 177.840 176.094 0.001 0.000 1.055 31 V CA 3.340 65.640 62.300 0.001 0.000 1.065 31 V CB -0.288 31.535 31.823 0.001 0.000 0.681 31 V HN 0.322 8.316 8.190 0.001 0.197 0.462 32 R N -0.745 119.755 120.500 0.001 0.000 2.092 32 R HA -0.293 4.047 4.340 0.001 0.000 0.231 32 R C 1.279 177.579 176.300 0.001 0.000 1.119 32 R CA 2.295 58.395 56.100 0.001 0.000 0.970 32 R CB 0.087 30.388 30.300 0.001 0.000 0.864 32 R HN 0.587 8.729 8.270 0.001 0.128 0.440 33 A N -2.232 120.588 122.820 0.001 0.000 1.968 33 A HA -0.105 4.216 4.320 0.001 0.000 0.217 33 A C 0.030 177.615 177.584 0.001 0.000 1.169 33 A CA 1.535 53.572 52.037 0.001 0.000 0.638 33 A CB 0.380 19.380 19.000 0.001 0.000 0.812 33 A HN -0.236 7.904 8.150 0.001 0.011 0.446 34 L N 0.000 121.223 121.223 0.001 0.000 0.000 34 L HA 0.000 4.340 4.340 0.001 0.000 0.000 34 L CA 0.000 54.840 54.840 0.001 0.000 0.000 34 L CB 0.000 42.059 42.059 0.001 0.000 0.000 34 L HN 0.000 8.119 8.230 0.001 0.111 0.000