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 2k6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSLTYEEVLQ ELVKHKELLR RKDTHIRELE DYIDNLLVRV M 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 S N 2.287 117.995 115.700 0.013 0.000 2.650 2 S HA 0.212 4.693 4.470 0.018 0.000 0.240 2 S C -0.834 173.778 174.600 0.020 0.000 1.007 2 S CA -0.102 58.106 58.200 0.014 0.000 0.984 2 S CB 1.002 64.205 63.200 0.005 0.000 0.910 2 S HN -0.193 8.124 8.310 0.011 0.000 0.509 3 L N 2.688 123.925 121.223 0.022 0.000 2.376 3 L HA 0.010 4.366 4.340 0.027 0.000 0.250 3 L C -0.957 175.937 176.870 0.040 0.000 1.335 3 L CA 0.562 55.418 54.840 0.028 0.000 1.214 3 L CB -1.750 40.322 42.059 0.023 0.000 1.395 3 L HN -0.085 8.099 8.230 0.019 0.057 0.424 4 T N 0.003 114.589 114.554 0.054 0.000 2.606 4 T HA 0.190 4.586 4.350 0.077 0.000 0.289 4 T C -0.323 174.461 174.700 0.139 0.000 1.113 4 T CA -1.572 60.579 62.100 0.085 0.000 1.106 4 T CB 0.576 69.493 68.868 0.082 0.000 1.611 4 T HN 0.031 8.246 8.240 0.046 0.052 0.471 5 Y N 2.365 122.670 120.300 0.008 0.000 2.029 5 Y HA -0.445 4.110 4.550 0.008 0.000 0.269 5 Y C 1.806 177.711 175.900 0.010 0.000 1.201 5 Y CA 2.408 60.513 58.100 0.008 0.000 1.115 5 Y CB -0.264 38.200 38.460 0.006 0.000 0.945 5 Y HN 0.207 8.628 8.280 0.234 0.000 0.497 6 E N -2.967 117.186 120.200 -0.078 0.000 2.219 6 E HA -0.415 3.726 4.350 -0.349 0.000 0.198 6 E C 2.723 179.270 176.600 -0.088 0.000 0.998 6 E CA 3.296 59.590 56.400 -0.177 0.000 0.818 6 E CB -0.681 28.961 29.700 -0.097 0.000 0.741 6 E HN 0.377 8.762 8.360 0.042 0.000 0.477 7 E N -0.569 119.623 120.200 -0.014 0.000 2.033 7 E HA -0.192 4.153 4.350 -0.008 0.000 0.189 7 E C 2.383 178.996 176.600 0.021 0.000 0.979 7 E CA 2.588 58.992 56.400 0.006 0.000 0.802 7 E CB 0.218 29.933 29.700 0.025 0.000 0.763 7 E HN -0.272 7.944 8.360 0.019 0.156 0.449 8 V N 1.555 121.503 119.914 0.057 0.000 2.453 8 V HA -0.343 4.074 4.120 0.073 -0.253 0.252 8 V C 2.127 178.258 176.094 0.060 0.000 1.068 8 V CA 3.206 65.553 62.300 0.078 0.000 1.070 8 V CB -0.460 31.437 31.823 0.123 0.000 0.664 8 V HN -0.296 7.941 8.190 0.078 0.000 0.461 9 L N -0.760 120.468 121.223 0.008 0.000 1.976 9 L HA -0.472 3.874 4.340 0.011 0.000 0.209 9 L C 1.950 178.818 176.870 -0.004 0.000 1.071 9 L CA 3.770 58.594 54.840 -0.026 0.000 0.746 9 L CB -0.793 41.180 42.059 -0.143 0.000 0.890 9 L HN -0.658 7.529 8.230 -0.023 0.029 0.432 10 Q N -2.459 117.331 119.800 -0.016 0.000 2.173 10 Q HA -0.462 3.870 4.340 -0.014 0.000 0.208 10 Q C 2.896 178.907 176.000 0.018 0.000 0.989 10 Q CA 3.296 59.095 55.803 -0.007 0.000 0.872 10 Q CB -0.761 27.968 28.738 -0.014 0.000 0.909 10 Q HN -0.106 8.143 8.270 -0.035 0.000 0.420 11 E N -0.681 119.549 120.200 0.050 0.000 2.051 11 E HA -0.341 4.040 4.350 0.051 0.000 0.192 11 E C 2.224 178.935 176.600 0.186 0.000 0.991 11 E CA 2.910 59.378 56.400 0.113 0.000 0.799 11 E CB -0.521 29.277 29.700 0.164 0.000 0.748 11 E HN -0.682 7.691 8.360 0.045 0.014 0.449 12 L N -0.178 121.125 121.223 0.135 0.000 2.021 12 L HA -0.315 4.105 4.340 0.133 0.000 0.215 12 L C 2.201 179.131 176.870 0.099 0.000 1.074 12 L CA 3.149 58.057 54.840 0.113 0.000 0.760 12 L CB -0.808 41.290 42.059 0.065 0.000 0.889 12 L HN -0.619 7.670 8.230 0.099 0.000 0.433 13 V N -1.852 118.096 119.914 0.057 0.000 2.548 13 V HA -0.525 3.618 4.120 0.038 0.000 0.249 13 V C 1.290 177.400 176.094 0.026 0.000 1.055 13 V CA 3.881 66.202 62.300 0.035 0.000 1.065 13 V CB -0.519 31.311 31.823 0.012 0.000 0.681 13 V HN -0.582 7.635 8.190 0.045 0.000 0.462 14 K N 0.894 121.299 120.400 0.008 0.000 1.991 14 K HA -0.388 4.208 4.320 -0.053 -0.307 0.212 14 K C 2.218 178.771 176.600 -0.077 0.000 1.049 14 K CA 3.532 59.780 56.287 -0.065 0.000 0.932 14 K CB -0.303 32.113 32.500 -0.141 0.000 0.717 14 K HN -0.307 7.842 8.250 0.024 0.116 0.441 15 H N -2.204 116.871 119.070 0.008 0.000 2.352 15 H HA -0.266 4.296 4.556 0.010 0.000 0.299 15 H C 2.330 177.664 175.328 0.010 0.000 1.097 15 H CA 3.964 60.018 56.048 0.010 0.000 1.311 15 H CB 0.012 29.780 29.762 0.010 0.000 1.377 15 H HN 0.120 8.434 8.280 0.056 0.000 0.504 16 K N -0.694 119.785 120.400 0.132 0.000 1.987 16 K HA -0.408 3.957 4.320 0.075 0.000 0.216 16 K C 2.434 179.063 176.600 0.049 0.000 1.051 16 K CA 3.705 60.036 56.287 0.075 0.000 0.942 16 K CB -0.026 32.506 32.500 0.054 0.000 0.722 16 K HN -0.210 8.119 8.250 0.148 0.010 0.444 17 E N -1.069 119.150 120.200 0.032 0.000 2.153 17 E HA -0.275 4.087 4.350 0.021 0.000 0.194 17 E C 2.158 178.770 176.600 0.021 0.000 0.988 17 E CA 2.907 59.319 56.400 0.020 0.000 0.811 17 E CB -0.308 29.397 29.700 0.008 0.000 0.746 17 E HN -0.184 8.193 8.360 0.029 0.000 0.466 18 L N -0.131 121.102 121.223 0.016 0.000 2.131 18 L HA -0.289 4.058 4.340 0.012 0.000 0.210 18 L C 2.746 179.638 176.870 0.036 0.000 1.092 18 L CA 2.789 57.638 54.840 0.014 0.000 0.759 18 L CB -0.157 41.892 42.059 -0.017 0.000 0.903 18 L HN 0.056 8.203 8.230 0.011 0.090 0.435 19 L N -2.792 118.460 121.223 0.049 0.000 2.313 19 L HA -0.285 4.084 4.340 0.048 0.000 0.214 19 L C 2.151 179.045 176.870 0.040 0.000 1.119 19 L CA 2.329 57.199 54.840 0.049 0.000 0.809 19 L CB -0.419 41.673 42.059 0.054 0.000 0.933 19 L HN -0.083 8.064 8.230 0.055 0.116 0.449 20 R N -0.795 119.727 120.500 0.036 0.000 2.052 20 R HA -0.254 4.103 4.340 0.028 0.000 0.226 20 R C 2.125 178.446 176.300 0.035 0.000 1.145 20 R CA 3.521 59.639 56.100 0.030 0.000 0.952 20 R CB -0.301 30.012 30.300 0.023 0.000 0.847 20 R HN -0.673 7.468 8.270 0.036 0.150 0.431 21 R N -0.830 119.693 120.500 0.039 0.000 2.096 21 R HA -0.357 4.007 4.340 0.039 0.000 0.240 21 R C 1.843 178.196 176.300 0.088 0.000 1.139 21 R CA 3.483 59.614 56.100 0.053 0.000 0.952 21 R CB -0.200 30.133 30.300 0.055 0.000 0.854 21 R HN 0.043 8.333 8.270 0.033 0.000 0.436 22 K N -2.344 118.103 120.400 0.078 0.000 2.089 22 K HA -0.362 4.015 4.320 0.095 0.000 0.210 22 K C 2.194 178.846 176.600 0.087 0.000 1.048 22 K CA 3.548 59.883 56.287 0.079 0.000 0.926 22 K CB -0.442 32.087 32.500 0.047 0.000 0.714 22 K HN -0.581 7.705 8.250 0.060 0.000 0.448 23 D N -2.503 117.935 120.400 0.064 0.000 2.162 23 D HA -0.092 4.580 4.640 0.053 0.000 0.203 23 D C 2.142 178.477 176.300 0.059 0.000 0.967 23 D CA 2.982 57.014 54.000 0.053 0.000 0.840 23 D CB 0.165 40.986 40.800 0.035 0.000 0.972 23 D HN -0.611 7.785 8.370 0.054 0.007 0.482 24 T N 1.656 116.243 114.554 0.055 0.000 2.881 24 T HA -0.270 4.089 4.350 0.016 0.000 0.270 24 T C 1.845 176.570 174.700 0.042 0.000 1.068 24 T CA 4.355 66.473 62.100 0.030 0.000 1.131 24 T CB -0.273 68.600 68.868 0.008 0.000 0.871 24 T HN -0.205 7.979 8.240 0.054 0.089 0.479 25 H N 2.988 122.072 119.070 0.023 0.000 2.307 25 H HA -0.108 4.476 4.556 0.047 0.000 0.303 25 H C 1.962 177.313 175.328 0.038 0.000 1.073 25 H CA 4.397 60.467 56.048 0.036 0.000 1.338 25 H CB 0.417 30.198 29.762 0.031 0.000 1.389 25 H HN -0.056 8.204 8.280 0.185 0.132 0.503 26 I N -4.532 116.155 120.570 0.195 0.000 2.567 26 I HA -0.311 3.938 4.170 0.133 0.000 0.257 26 I C 1.744 177.907 176.117 0.077 0.000 1.184 26 I CA 3.059 64.430 61.300 0.117 0.000 1.451 26 I CB -0.739 37.303 38.000 0.068 0.000 1.089 26 I HN -0.752 7.565 8.210 0.178 0.000 0.441 27 R N 0.079 120.613 120.500 0.057 0.000 2.066 27 R HA -0.251 4.096 4.340 0.012 0.000 0.224 27 R C 1.942 178.235 176.300 -0.012 0.000 1.122 27 R CA 3.193 59.303 56.100 0.016 0.000 0.974 27 R CB 0.220 30.524 30.300 0.006 0.000 0.871 27 R HN -0.250 7.928 8.270 0.072 0.135 0.435 28 E N -0.775 119.418 120.200 -0.013 0.000 2.072 28 E HA -0.198 4.077 4.350 -0.125 0.000 0.190 28 E C 2.841 179.408 176.600 -0.056 0.000 0.982 28 E CA 2.447 58.805 56.400 -0.070 0.000 0.803 28 E CB -0.694 28.967 29.700 -0.065 0.000 0.755 28 E HN -0.068 8.184 8.360 0.009 0.113 0.453 29 L N -0.325 120.969 121.223 0.119 0.000 2.265 29 L HA -0.266 4.396 4.340 0.537 0.000 0.215 29 L C 1.447 178.400 176.870 0.138 0.000 1.117 29 L CA 3.224 58.221 54.840 0.261 0.000 0.782 29 L CB 0.021 42.245 42.059 0.275 0.000 0.914 29 L HN 0.494 8.698 8.230 0.134 0.107 0.441 30 E N -1.665 118.561 120.200 0.044 0.000 2.204 30 E HA -0.347 4.028 4.350 0.042 0.000 0.194 30 E C 2.142 178.721 176.600 -0.035 0.000 0.989 30 E CA 2.914 59.323 56.400 0.014 0.000 0.824 30 E CB -0.765 28.937 29.700 0.003 0.000 0.756 30 E HN -0.362 7.881 8.360 0.035 0.138 0.477 31 D N -0.788 119.527 120.400 -0.141 0.000 2.123 31 D HA -0.192 4.367 4.640 -0.136 0.000 0.200 31 D C 2.117 178.304 176.300 -0.188 0.000 0.976 31 D CA 3.463 57.328 54.000 -0.225 0.000 0.831 31 D CB 0.314 40.878 40.800 -0.392 0.000 0.974 31 D HN -0.534 7.586 8.370 -0.171 0.147 0.469 32 Y N -1.770 118.535 120.300 0.008 0.000 2.242 32 Y HA -0.253 4.300 4.550 0.006 0.000 0.291 32 Y C 2.913 178.820 175.900 0.010 0.000 1.137 32 Y CA 2.698 60.803 58.100 0.009 0.000 1.181 32 Y CB -0.213 38.255 38.460 0.013 0.000 0.989 32 Y HN -0.891 7.196 8.280 -0.323 0.000 0.527 33 I N -0.660 119.999 120.570 0.148 0.000 2.394 33 I HA -0.521 3.706 4.170 0.095 0.000 0.251 33 I C 1.753 177.901 176.117 0.052 0.000 1.136 33 I CA 3.585 64.938 61.300 0.090 0.000 1.425 33 I CB -0.513 37.529 38.000 0.070 0.000 1.079 33 I HN -0.468 7.811 8.210 0.140 0.015 0.425 34 D N -0.632 119.787 120.400 0.031 0.000 2.182 34 D HA -0.326 4.321 4.640 0.013 0.000 0.201 34 D C 1.986 178.299 176.300 0.021 0.000 0.986 34 D CA 3.309 57.317 54.000 0.014 0.000 0.847 34 D CB -0.414 40.381 40.800 -0.009 0.000 0.942 34 D HN -0.466 7.795 8.370 0.022 0.122 0.467 35 N N -0.158 118.563 118.700 0.035 0.000 2.111 35 N HA -0.350 4.407 4.740 0.029 0.000 0.197 35 N C 2.658 178.184 175.510 0.027 0.000 1.011 35 N CA 2.804 55.876 53.050 0.037 0.000 0.880 35 N CB -0.124 38.397 38.487 0.058 0.000 1.031 35 N HN -0.646 7.741 8.380 0.048 0.022 0.444 36 L N -3.051 118.188 121.223 0.028 0.000 2.012 36 L HA -0.196 4.156 4.340 0.020 0.000 0.210 36 L C 0.957 177.836 176.870 0.015 0.000 1.073 36 L CA 2.509 57.362 54.840 0.021 0.000 0.748 36 L CB 0.198 42.270 42.059 0.022 0.000 0.891 36 L HN -0.686 7.554 8.230 0.035 0.010 0.431 37 L N -6.656 114.575 121.223 0.014 0.000 2.825 37 L HA 0.349 4.694 4.340 0.009 0.000 0.236 37 L C -0.858 176.016 176.870 0.006 0.000 1.301 37 L CA -1.560 53.285 54.840 0.009 0.000 0.977 37 L CB -0.447 41.617 42.059 0.008 0.000 1.300 37 L HN -0.545 7.618 8.230 0.017 0.077 0.486 38 V N 2.192 122.110 119.914 0.007 0.000 2.555 38 V HA -0.367 3.809 4.120 0.002 -0.055 0.299 38 V C 0.585 176.679 176.094 -0.000 0.000 1.012 38 V CA 1.042 63.344 62.300 0.003 0.000 1.180 38 V CB 0.279 32.105 31.823 0.004 0.000 0.887 38 V HN -0.450 7.745 8.190 0.009 0.000 0.476 39 R N 8.013 128.510 120.500 -0.004 0.000 3.253 39 R HA -0.301 4.037 4.340 -0.004 0.000 0.319 39 R C -0.480 175.817 176.300 -0.005 0.000 1.047 39 R CA 1.242 57.339 56.100 -0.006 0.000 0.970 39 R CB -1.488 28.806 30.300 -0.010 0.000 1.000 39 R HN 0.432 8.699 8.270 -0.006 0.000 0.423 40 V N 4.162 124.074 119.914 -0.002 0.000 2.575 40 V HA 0.125 4.243 4.120 -0.003 0.000 0.281 40 V C -1.118 174.975 176.094 -0.001 0.000 1.087 40 V CA 0.273 62.572 62.300 -0.002 0.000 1.193 40 V CB 0.484 32.307 31.823 -0.001 0.000 1.426 40 V HN -0.039 8.144 8.190 -0.001 0.007 0.623 41 M N 0.000 119.599 119.600 -0.002 0.000 0.000 41 M HA 0.000 4.480 4.480 -0.001 0.000 0.000 41 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 41 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 41 M HN 0.000 8.289 8.290 -0.002 0.000 0.000