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 2k98_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIGKFLKKAK KGIGAVLKVL TTGL 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 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.938 174.900 0.063 0.000 0.946 1 G CA 0.000 45.121 45.100 0.036 0.000 0.502 2 I N 1.414 122.032 120.570 0.080 0.000 2.530 2 I HA -0.302 3.990 4.170 0.204 0.000 0.257 2 I C 1.252 177.441 176.117 0.120 0.000 1.179 2 I CA 1.923 63.306 61.300 0.139 0.000 1.440 2 I CB 0.007 38.082 38.000 0.124 0.000 1.087 2 I HN 0.325 8.573 8.210 0.063 0.000 0.440 3 G N -1.030 107.812 108.800 0.070 0.000 2.485 3 G HA2 -0.279 3.702 3.960 0.034 0.000 0.221 3 G HA3 -0.279 3.704 3.960 0.037 0.000 0.221 3 G C 0.855 175.791 174.900 0.061 0.000 1.115 3 G CA 2.010 47.139 45.100 0.049 0.000 0.751 3 G HN 0.439 8.721 8.290 0.058 0.043 0.567 4 K N 0.520 120.972 120.400 0.088 0.000 2.211 4 K HA -0.090 4.271 4.320 0.068 0.000 0.201 4 K C 1.493 178.196 176.600 0.171 0.000 1.052 4 K CA 1.976 58.320 56.287 0.096 0.000 0.973 4 K CB -0.347 32.197 32.500 0.073 0.000 0.766 4 K HN -0.349 7.917 8.250 0.091 0.039 0.466 5 F N 2.468 122.418 119.950 -0.000 0.000 2.146 5 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 5 F C 0.984 176.784 175.800 -0.000 0.000 1.096 5 F CA 1.187 59.187 58.000 -0.000 0.000 1.275 5 F CB 0.252 39.252 39.000 -0.000 0.000 1.008 5 F HN -0.412 7.940 8.300 0.275 0.113 0.480 6 L N -2.330 118.865 121.223 -0.046 0.000 2.179 6 L HA -0.228 3.910 4.340 -0.336 0.000 0.208 6 L C 1.139 177.966 176.870 -0.073 0.000 1.096 6 L CA 2.250 56.990 54.840 -0.167 0.000 0.779 6 L CB -0.645 41.345 42.059 -0.116 0.000 0.922 6 L HN 0.093 8.361 8.230 0.063 0.000 0.443 7 K N -2.129 118.267 120.400 -0.007 0.000 2.116 7 K HA -0.211 4.103 4.320 -0.011 0.000 0.203 7 K C 2.648 179.258 176.600 0.017 0.000 1.052 7 K CA 2.657 58.946 56.287 0.004 0.000 0.952 7 K CB 0.006 32.517 32.500 0.018 0.000 0.729 7 K HN -0.694 7.569 8.250 0.022 0.000 0.446 8 K N -0.543 119.888 120.400 0.051 0.000 2.365 8 K HA -0.112 4.234 4.320 0.044 0.000 0.197 8 K C 1.409 178.046 176.600 0.061 0.000 1.042 8 K CA 0.933 57.260 56.287 0.066 0.000 0.987 8 K CB -0.319 32.242 32.500 0.102 0.000 0.779 8 K HN 0.036 8.216 8.250 0.076 0.115 0.484 9 A N -1.686 121.151 122.820 0.029 0.000 2.131 9 A HA -0.217 4.131 4.320 0.048 0.000 0.220 9 A C 1.032 178.605 177.584 -0.018 0.000 1.158 9 A CA 2.162 54.187 52.037 -0.020 0.000 0.665 9 A CB -0.847 18.038 19.000 -0.191 0.000 0.795 9 A HN -0.470 7.547 8.150 0.009 0.139 0.460 10 K N -2.792 117.600 120.400 -0.013 0.000 2.015 10 K HA -0.295 4.012 4.320 -0.021 0.000 0.220 10 K C 1.515 178.115 176.600 -0.001 0.000 1.055 10 K CA 2.417 58.698 56.287 -0.011 0.000 0.951 10 K CB -0.230 32.268 32.500 -0.004 0.000 0.725 10 K HN -0.556 7.629 8.250 -0.009 0.060 0.449 11 K N -3.699 116.708 120.400 0.011 0.000 2.506 11 K HA 0.199 4.525 4.320 0.010 0.000 0.237 11 K C 0.891 177.507 176.600 0.026 0.000 1.276 11 K CA 0.334 56.630 56.287 0.015 0.000 0.753 11 K CB 1.721 34.229 32.500 0.013 0.000 1.627 11 K HN -0.570 7.690 8.250 0.016 0.000 0.397 12 G N 1.681 110.500 108.800 0.032 0.000 2.852 12 G HA2 0.041 4.022 3.960 0.036 0.000 0.280 12 G HA3 0.041 4.022 3.960 0.036 0.000 0.280 12 G C -0.442 174.499 174.900 0.069 0.000 0.731 12 G CA 0.157 45.282 45.100 0.041 0.000 2.037 12 G HN 0.146 8.453 8.290 0.028 0.000 0.560 13 I N 4.565 125.184 120.570 0.082 0.000 2.731 13 I HA 0.043 4.333 4.170 0.201 0.000 0.260 13 I C 0.686 176.897 176.117 0.156 0.000 1.138 13 I CA 0.542 61.933 61.300 0.152 0.000 1.461 13 I CB 0.670 38.745 38.000 0.125 0.000 1.128 13 I HN -0.053 8.159 8.210 0.061 0.034 0.438 14 G N -0.105 108.750 108.800 0.092 0.000 2.499 14 G HA2 -0.395 3.611 3.960 0.077 0.000 0.221 14 G HA3 -0.395 3.593 3.960 0.046 0.000 0.221 14 G C 0.210 175.134 174.900 0.040 0.000 1.109 14 G CA 2.523 47.662 45.100 0.065 0.000 0.749 14 G HN 0.631 8.965 8.290 0.072 0.000 0.568 15 A N -0.393 122.450 122.820 0.039 0.000 1.878 15 A HA 0.017 4.336 4.320 -0.002 0.000 0.213 15 A C 1.680 179.249 177.584 -0.025 0.000 1.192 15 A CA 1.999 54.041 52.037 0.008 0.000 0.619 15 A CB -0.290 18.719 19.000 0.014 0.000 0.837 15 A HN -0.256 7.871 8.150 0.057 0.057 0.446 16 V N -0.275 119.638 119.914 -0.002 0.000 2.270 16 V HA -0.424 3.621 4.120 -0.126 0.000 0.245 16 V C 1.829 177.673 176.094 -0.417 0.000 1.043 16 V CA 4.051 66.278 62.300 -0.120 0.000 1.014 16 V CB -0.477 31.401 31.823 0.091 0.000 0.645 16 V HN -0.854 7.305 8.190 0.070 0.073 0.447 17 L N -1.077 119.962 121.223 -0.308 0.000 2.127 17 L HA -0.422 3.305 4.340 -1.021 0.000 0.211 17 L C 1.094 177.843 176.870 -0.201 0.000 1.089 17 L CA 3.402 58.021 54.840 -0.368 0.000 0.757 17 L CB -0.223 41.962 42.059 0.210 0.000 0.899 17 L HN 0.175 8.454 8.230 0.082 0.000 0.434 18 K N -1.760 118.573 120.400 -0.111 0.000 2.025 18 K HA -0.257 4.032 4.320 -0.052 0.000 0.207 18 K C 1.895 178.435 176.600 -0.100 0.000 1.049 18 K CA 2.908 59.151 56.287 -0.074 0.000 0.933 18 K CB -0.237 32.240 32.500 -0.039 0.000 0.714 18 K HN -0.610 7.478 8.250 -0.079 0.114 0.438 19 V N -3.741 116.096 119.914 -0.127 0.000 2.591 19 V HA -0.012 4.058 4.120 -0.084 0.000 0.249 19 V C 1.958 177.958 176.094 -0.156 0.000 1.053 19 V CA 1.383 63.612 62.300 -0.117 0.000 1.068 19 V CB -0.326 31.437 31.823 -0.100 0.000 0.689 19 V HN -0.511 7.596 8.190 -0.138 0.000 0.462 20 L N 0.807 121.871 121.223 -0.265 0.000 2.261 20 L HA -0.222 3.976 4.340 -0.237 0.000 0.216 20 L C 1.470 178.233 176.870 -0.178 0.000 1.114 20 L CA 3.333 57.993 54.840 -0.301 0.000 0.777 20 L CB -1.724 39.954 42.059 -0.635 0.000 0.910 20 L HN 0.750 8.672 8.230 -0.333 0.109 0.440 21 T N -1.615 112.856 114.554 -0.139 0.000 3.067 21 T HA -0.081 4.230 4.350 -0.065 0.000 0.261 21 T C 0.801 175.467 174.700 -0.057 0.000 1.110 21 T CA 3.167 65.221 62.100 -0.077 0.000 1.113 21 T CB -0.439 68.396 68.868 -0.055 0.000 0.917 21 T HN -0.502 7.598 8.240 -0.155 0.047 0.499 22 T N 1.796 116.311 114.554 -0.064 0.000 3.055 22 T HA -0.046 4.282 4.350 -0.037 0.000 0.265 22 T C 0.917 175.592 174.700 -0.042 0.000 1.111 22 T CA 2.576 64.648 62.100 -0.047 0.000 1.118 22 T CB -0.008 68.832 68.868 -0.046 0.000 0.909 22 T HN -0.037 7.971 8.240 -0.084 0.182 0.501 23 G N -0.790 107.980 108.800 -0.051 0.000 2.748 23 G HA2 0.014 3.955 3.960 -0.031 0.000 0.204 23 G HA3 0.014 3.947 3.960 -0.044 0.000 0.204 23 G C -0.505 174.376 174.900 -0.032 0.000 1.095 23 G CA -0.277 44.799 45.100 -0.040 0.000 0.775 23 G HN -0.633 7.575 8.290 -0.068 0.040 0.531 24 L N 0.000 121.200 121.223 -0.038 0.000 2.949 24 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 24 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 24 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 24 L HN 0.000 8.198 8.230 -0.054 0.000 0.502