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 2knc_1_A DATA FIRST_RESID 955 DATA SEQUENCE GAMGSEERAI PIWWVLVGVL GGLLLLTILV LAMWKVGFFK RNRPPLEEDD DATA SEQUENCE EEGE 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 955 G HA2 0.000 nan 3.960 nan 0.000 0.244 955 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 955 G C 0.000 174.899 174.900 -0.001 0.000 0.946 955 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 956 A N 1.128 123.947 122.820 -0.001 0.000 3.229 956 A HA 0.195 4.516 4.320 0.000 0.000 0.131 956 A C -1.258 176.326 177.584 0.000 0.000 1.366 956 A CA -0.177 51.860 52.037 0.000 0.000 2.531 956 A CB 0.212 19.213 19.000 0.001 0.000 2.936 956 A HN -0.050 8.099 8.150 -0.002 0.000 1.241 957 M N 1.688 121.288 119.600 0.001 0.000 2.501 957 M HA -0.222 4.259 4.480 0.003 0.000 0.363 957 M C 0.060 176.360 176.300 0.001 0.000 1.708 957 M CA 1.222 56.523 55.300 0.002 0.000 1.078 957 M CB -0.023 32.578 32.600 0.002 0.000 2.107 957 M HN 0.025 8.316 8.290 0.002 0.000 0.466 958 G N 4.823 113.623 108.800 0.000 0.000 4.040 958 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.192 958 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.192 958 G C -0.480 174.418 174.900 -0.003 0.000 0.963 958 G CA -0.245 44.854 45.100 -0.001 0.000 0.886 958 G HN 0.349 8.639 8.290 0.001 0.000 0.333 959 S N 0.656 116.354 115.700 -0.004 0.000 3.367 959 S HA -0.338 4.126 4.470 -0.009 0.000 0.479 959 S C 0.072 174.666 174.600 -0.010 0.000 0.735 959 S CA 0.523 58.719 58.200 -0.007 0.000 1.365 959 S CB -0.560 62.637 63.200 -0.004 0.000 1.037 959 S HN -0.317 7.991 8.310 -0.003 0.000 0.752 960 E N 2.489 122.681 120.200 -0.013 0.000 2.526 960 E HA -0.123 4.220 4.350 -0.012 0.000 0.198 960 E C -0.043 176.545 176.600 -0.020 0.000 1.091 960 E CA 0.653 57.044 56.400 -0.015 0.000 0.880 960 E CB -0.012 29.679 29.700 -0.016 0.000 0.873 960 E HN 0.376 8.728 8.360 -0.013 0.000 0.527 961 E N -0.563 119.624 120.200 -0.023 0.000 2.349 961 E HA 0.060 4.389 4.350 -0.034 0.000 0.201 961 E C -1.392 175.195 176.600 -0.023 0.000 1.087 961 E CA -1.389 54.993 56.400 -0.031 0.000 1.128 961 E CB -0.796 28.878 29.700 -0.043 0.000 1.188 961 E HN -0.204 8.018 8.360 -0.020 0.126 0.445 962 R N 0.809 121.300 120.500 -0.015 0.000 3.110 962 R HA -0.353 3.984 4.340 -0.005 0.000 0.347 962 R C -0.781 175.513 176.300 -0.009 0.000 0.931 962 R CA 1.726 57.820 56.100 -0.009 0.000 1.003 962 R CB -1.245 29.051 30.300 -0.007 0.000 0.955 962 R HN -0.042 8.121 8.270 -0.015 0.098 0.405 963 A N 5.163 127.980 122.820 -0.006 0.000 2.011 963 A HA 0.054 4.373 4.320 -0.000 0.000 0.170 963 A C -0.440 177.151 177.584 0.012 0.000 1.938 963 A CA 0.107 52.142 52.037 -0.003 0.000 1.498 963 A CB 1.002 19.992 19.000 -0.016 0.000 1.619 963 A HN 0.362 8.510 8.150 -0.004 0.000 0.343 964 I N -0.397 120.181 120.570 0.013 0.000 7.174 964 I HA -0.338 3.855 4.170 0.038 0.000 0.126 964 I C -2.708 173.447 176.117 0.064 0.000 1.730 964 I CA -0.406 60.916 61.300 0.038 0.000 2.263 964 I CB -1.061 36.963 38.000 0.041 0.000 3.407 964 I HN -0.387 7.824 8.210 0.001 0.000 0.233 965 P HA -0.055 4.425 4.420 0.100 0.000 0.256 965 P C 0.660 178.090 177.300 0.217 0.000 1.189 965 P CA 0.051 63.224 63.100 0.122 0.000 0.808 965 P CB 0.130 31.881 31.700 0.085 0.000 0.793 966 I N 3.436 124.124 120.570 0.196 0.000 2.493 966 I HA -0.408 3.861 4.170 0.166 0.000 0.254 966 I C 1.599 177.887 176.117 0.285 0.000 1.160 966 I CA 3.252 64.672 61.300 0.198 0.000 1.445 966 I CB -0.357 37.731 38.000 0.147 0.000 1.086 966 I HN 0.042 8.345 8.210 0.155 0.000 0.433 967 W N 0.675 122.057 121.300 0.136 0.000 2.317 967 W HA -0.331 4.390 4.660 0.102 0.000 0.318 967 W C 1.657 178.311 176.519 0.224 0.000 1.227 967 W CA 4.713 62.153 57.345 0.158 0.000 1.269 967 W CB -0.733 28.835 29.460 0.180 0.000 1.155 967 W HN 0.053 8.478 8.180 0.452 0.026 0.484 968 W N -2.330 119.069 121.300 0.166 0.000 2.318 968 W HA -0.528 4.102 4.660 -0.049 0.000 0.313 968 W C 2.179 178.675 176.519 -0.038 0.000 1.221 968 W CA 3.072 60.430 57.345 0.023 0.000 1.266 968 W CB 0.306 29.811 29.460 0.074 0.000 1.150 968 W HN -0.689 7.934 8.180 0.729 -0.005 0.496 969 V N -1.394 118.634 119.914 0.189 0.000 2.358 969 V HA -0.618 3.516 4.120 0.022 0.000 0.246 969 V C 1.807 177.882 176.094 -0.032 0.000 1.047 969 V CA 4.184 66.517 62.300 0.056 0.000 1.035 969 V CB -0.145 31.732 31.823 0.090 0.000 0.658 969 V HN -0.836 7.455 8.190 0.299 0.079 0.452 970 L N 0.492 121.704 121.223 -0.018 0.000 1.989 970 L HA -0.416 3.895 4.340 -0.048 0.000 0.211 970 L C 2.024 178.774 176.870 -0.201 0.000 1.071 970 L CA 3.989 58.781 54.840 -0.079 0.000 0.749 970 L CB -0.295 41.742 42.059 -0.038 0.000 0.890 970 L HN 0.783 8.839 8.230 0.062 0.211 0.431 971 V N -1.710 117.998 119.914 -0.343 0.000 2.469 971 V HA -0.494 3.370 4.120 -0.426 0.000 0.251 971 V C 2.289 178.175 176.094 -0.346 0.000 1.064 971 V CA 4.521 66.549 62.300 -0.453 0.000 1.066 971 V CB -0.716 30.693 31.823 -0.691 0.000 0.667 971 V HN 0.879 8.735 8.190 -0.343 0.127 0.461 972 G N -0.825 107.793 108.800 -0.303 0.000 2.395 972 G HA2 -0.194 3.611 3.960 -0.257 0.000 0.214 972 G HA3 -0.194 3.639 3.960 -0.211 0.000 0.214 972 G C 1.298 176.105 174.900 -0.155 0.000 1.177 972 G CA 2.083 47.043 45.100 -0.233 0.000 0.794 972 G HN -0.323 7.679 8.290 -0.288 0.115 0.532 973 V N 2.835 122.676 119.914 -0.122 0.000 2.490 973 V HA -0.350 3.727 4.120 -0.072 0.000 0.250 973 V C 1.795 177.832 176.094 -0.094 0.000 1.061 973 V CA 3.475 65.725 62.300 -0.084 0.000 1.064 973 V CB -0.341 31.449 31.823 -0.056 0.000 0.670 973 V HN 0.550 8.483 8.190 -0.121 0.183 0.461 974 L N -0.427 120.721 121.223 -0.124 0.000 2.056 974 L HA -0.179 4.105 4.340 -0.093 0.000 0.207 974 L C 2.111 178.912 176.870 -0.115 0.000 1.078 974 L CA 2.757 57.525 54.840 -0.120 0.000 0.749 974 L CB -1.156 40.809 42.059 -0.157 0.000 0.901 974 L HN 0.725 8.635 8.230 -0.154 0.227 0.433 975 G N -3.072 105.646 108.800 -0.136 0.000 2.534 975 G HA2 -0.226 3.667 3.960 -0.111 0.000 0.217 975 G HA3 -0.226 3.653 3.960 -0.135 0.000 0.217 975 G C 0.883 175.726 174.900 -0.094 0.000 1.128 975 G CA 1.614 46.642 45.100 -0.120 0.000 0.784 975 G HN -0.268 7.840 8.290 -0.164 0.083 0.542 976 G N 0.573 109.321 108.800 -0.088 0.000 2.448 976 G HA2 -0.137 3.785 3.960 -0.064 0.000 0.218 976 G HA3 -0.137 3.787 3.960 -0.061 0.000 0.218 976 G C 0.855 175.719 174.900 -0.059 0.000 1.135 976 G CA 1.605 46.665 45.100 -0.067 0.000 0.784 976 G HN -0.109 7.938 8.290 -0.097 0.184 0.543 977 L N 2.213 123.398 121.223 -0.064 0.000 2.109 977 L HA -0.008 4.301 4.340 -0.051 0.000 0.207 977 L C 1.367 178.201 176.870 -0.061 0.000 1.086 977 L CA 2.388 57.194 54.840 -0.058 0.000 0.760 977 L CB -0.685 41.340 42.059 -0.057 0.000 0.910 977 L HN -0.483 7.549 8.230 -0.072 0.155 0.437 978 L N -0.281 120.902 121.223 -0.067 0.000 2.056 978 L HA -0.258 4.044 4.340 -0.064 0.000 0.207 978 L C 2.444 179.278 176.870 -0.060 0.000 1.078 978 L CA 2.886 57.687 54.840 -0.066 0.000 0.749 978 L CB -1.145 40.870 42.059 -0.074 0.000 0.901 978 L HN -0.625 7.451 8.230 -0.074 0.109 0.433 979 L N -0.786 120.402 121.223 -0.059 0.000 2.056 979 L HA -0.301 4.011 4.340 -0.048 0.000 0.207 979 L C 1.719 178.564 176.870 -0.043 0.000 1.078 979 L CA 3.413 58.224 54.840 -0.049 0.000 0.749 979 L CB -0.110 41.920 42.059 -0.049 0.000 0.901 979 L HN 0.422 8.409 8.230 -0.064 0.204 0.433 980 L N -1.407 119.790 121.223 -0.044 0.000 2.043 980 L HA -0.515 3.806 4.340 -0.031 0.000 0.212 980 L C 1.570 178.413 176.870 -0.045 0.000 1.075 980 L CA 3.628 58.445 54.840 -0.039 0.000 0.752 980 L CB -0.264 41.770 42.059 -0.041 0.000 0.891 980 L HN 0.848 8.848 8.230 -0.048 0.201 0.432 981 T N 1.389 115.910 114.554 -0.055 0.000 2.812 981 T HA -0.326 3.977 4.350 -0.078 0.000 0.264 981 T C 2.278 176.942 174.700 -0.060 0.000 1.042 981 T CA 4.697 66.756 62.100 -0.068 0.000 1.140 981 T CB -0.328 68.496 68.868 -0.074 0.000 0.870 981 T HN -0.255 7.945 8.240 -0.055 0.007 0.445 982 I N 1.665 122.206 120.570 -0.048 0.000 2.439 982 I HA -0.395 3.750 4.170 -0.041 0.000 0.251 982 I C 1.656 177.760 176.117 -0.022 0.000 1.139 982 I CA 3.747 65.025 61.300 -0.038 0.000 1.438 982 I CB -0.226 37.751 38.000 -0.038 0.000 1.085 982 I HN -0.609 7.572 8.210 -0.049 0.000 0.427 983 L N 0.256 121.467 121.223 -0.020 0.000 2.023 983 L HA -0.281 4.059 4.340 -0.000 0.000 0.205 983 L C 1.492 178.371 176.870 0.015 0.000 1.073 983 L CA 4.011 58.848 54.840 -0.003 0.000 0.745 983 L CB -0.097 41.958 42.059 -0.008 0.000 0.900 983 L HN 0.367 8.560 8.230 -0.029 0.020 0.435 984 V N -1.115 118.799 119.914 -0.000 0.000 2.370 984 V HA -0.501 3.643 4.120 0.041 0.000 0.252 984 V C 2.278 178.400 176.094 0.046 0.000 1.068 984 V CA 4.337 66.643 62.300 0.010 0.000 1.061 984 V CB -0.134 31.659 31.823 -0.050 0.000 0.656 984 V HN -0.148 7.922 8.190 -0.018 0.109 0.455 985 L N -0.861 120.370 121.223 0.012 0.000 2.044 985 L HA -0.258 4.138 4.340 0.094 0.000 0.205 985 L C 1.256 178.206 176.870 0.133 0.000 1.075 985 L CA 2.977 57.854 54.840 0.061 0.000 0.747 985 L CB -0.425 41.627 42.059 -0.012 0.000 0.903 985 L HN -0.229 7.892 8.230 -0.019 0.097 0.435 986 A N -0.686 122.174 122.820 0.067 0.000 1.940 986 A HA -0.383 3.960 4.320 0.037 0.000 0.219 986 A C 2.183 179.820 177.584 0.088 0.000 1.176 986 A CA 3.278 55.346 52.037 0.052 0.000 0.631 986 A CB -0.660 18.348 19.000 0.013 0.000 0.814 986 A HN 0.252 8.251 8.150 0.033 0.171 0.446 987 M N -4.728 114.939 119.600 0.111 0.000 2.156 987 M HA -0.254 4.275 4.480 0.082 0.000 0.264 987 M C 1.410 177.822 176.300 0.187 0.000 1.067 987 M CA 3.245 58.616 55.300 0.119 0.000 1.131 987 M CB -0.295 32.370 32.600 0.107 0.000 1.368 987 M HN 0.034 8.376 8.290 0.101 0.008 0.416 988 W N 0.943 122.264 121.300 0.034 0.000 2.342 988 W HA -0.384 4.323 4.660 0.078 0.000 0.297 988 W C 1.834 178.448 176.519 0.158 0.000 1.213 988 W CA 4.214 61.598 57.345 0.065 0.000 1.251 988 W CB 0.062 29.517 29.460 -0.009 0.000 1.136 988 W HN -0.341 7.972 8.180 0.335 0.069 0.526 989 K N -0.948 119.641 120.400 0.316 0.000 2.057 989 K HA -0.261 4.346 4.320 0.478 0.000 0.206 989 K C 2.496 179.209 176.600 0.189 0.000 1.050 989 K CA 2.839 59.298 56.287 0.287 0.000 0.935 989 K CB -0.596 31.976 32.500 0.120 0.000 0.715 989 K HN 0.523 8.734 8.250 0.298 0.218 0.439 990 V N -2.217 117.763 119.914 0.109 0.000 3.284 990 V HA -0.358 3.799 4.120 0.061 0.000 0.273 990 V C 0.416 176.540 176.094 0.051 0.000 1.178 990 V CA 2.664 65.004 62.300 0.067 0.000 1.177 990 V CB -0.694 31.157 31.823 0.046 0.000 0.793 990 V HN -0.052 8.014 8.190 0.111 0.190 0.536 991 G N -2.188 106.636 108.800 0.040 0.000 2.453 991 G HA2 0.164 4.106 3.960 -0.031 0.000 0.184 991 G HA3 0.164 4.078 3.960 -0.078 0.000 0.184 991 G C -0.116 174.728 174.900 -0.093 0.000 1.342 991 G CA 0.923 45.999 45.100 -0.041 0.000 0.771 991 G HN -0.605 7.494 8.290 0.077 0.238 0.956 992 F N 2.591 122.387 119.950 -0.256 0.000 2.743 992 F HA 0.097 4.365 4.527 -0.432 0.000 0.297 992 F C -0.619 175.134 175.800 -0.078 0.000 1.131 992 F CA 1.122 58.914 58.000 -0.346 0.000 1.426 992 F CB 1.260 39.883 39.000 -0.628 0.000 1.116 992 F HN 0.395 8.536 8.300 0.068 0.200 0.583 993 F N -1.692 118.214 119.950 -0.073 0.000 2.721 993 F HA 0.024 4.464 4.527 -0.145 0.000 0.301 993 F C -0.112 175.612 175.800 -0.128 0.000 1.096 993 F CA 0.874 58.828 58.000 -0.076 0.000 1.308 993 F CB 0.701 39.735 39.000 0.057 0.000 1.086 993 F HN -0.308 8.103 8.300 0.276 0.054 0.587 994 K N -1.736 118.649 120.400 -0.024 0.000 2.098 994 K HA -0.175 4.140 4.320 -0.009 0.000 0.203 994 K C 2.235 178.743 176.600 -0.152 0.000 1.051 994 K CA 2.564 58.816 56.287 -0.058 0.000 0.957 994 K CB 0.160 32.633 32.500 -0.045 0.000 0.738 994 K HN -0.011 8.049 8.250 -0.020 0.178 0.447 995 R N -3.817 116.541 120.500 -0.237 0.000 2.193 995 R HA -0.148 4.082 4.340 -0.183 0.000 0.213 995 R C 0.907 177.024 176.300 -0.306 0.000 1.055 995 R CA 1.740 57.688 56.100 -0.254 0.000 0.995 995 R CB 0.050 30.178 30.300 -0.286 0.000 0.893 995 R HN -0.740 7.369 8.270 -0.268 0.000 0.459 996 N N -1.949 116.498 118.700 -0.422 0.000 2.678 996 N HA -0.146 4.355 4.740 -0.398 0.000 0.199 996 N C -0.294 175.041 175.510 -0.291 0.000 1.353 996 N CA 0.076 52.865 53.050 -0.434 0.000 0.916 996 N CB -0.430 37.668 38.487 -0.649 0.000 1.057 996 N HN -0.332 7.726 8.380 -0.474 0.037 0.449 997 R N -1.324 119.047 120.500 -0.214 0.000 4.730 997 R HA -0.235 4.033 4.340 -0.120 0.000 0.137 997 R C -1.319 174.905 176.300 -0.126 0.000 0.240 997 R CA 0.133 56.148 56.100 -0.141 0.000 0.890 997 R CB -1.352 28.881 30.300 -0.111 0.000 0.980 997 R HN -0.582 7.364 8.270 -0.217 0.193 0.263 998 P HA 0.356 4.717 4.420 -0.097 0.000 0.253 998 P C -1.622 175.643 177.300 -0.058 0.000 1.260 998 P CA 0.011 63.056 63.100 -0.092 0.000 0.800 998 P CB -0.270 31.374 31.700 -0.094 0.000 1.162 999 P HA 0.126 4.529 4.420 -0.028 0.000 0.241 999 P C -1.621 175.658 177.300 -0.034 0.000 1.783 999 P CA -0.928 62.152 63.100 -0.034 0.000 1.052 999 P CB -0.228 31.455 31.700 -0.029 0.000 1.594 1000 L N -1.259 119.941 121.223 -0.039 0.000 3.509 1000 L HA -0.336 3.981 4.340 -0.039 0.000 0.608 1000 L C -0.983 175.866 176.870 -0.034 0.000 1.032 1000 L CA 0.137 54.956 54.840 -0.035 0.000 1.125 1000 L CB -0.778 41.265 42.059 -0.027 0.000 1.218 1000 L HN -0.021 8.100 8.230 -0.044 0.083 0.727 1001 E N 4.622 124.799 120.200 -0.039 0.000 2.928 1001 E HA -0.055 4.276 4.350 -0.032 0.000 0.352 1001 E C -0.202 176.379 176.600 -0.032 0.000 0.523 1001 E CA -0.734 55.645 56.400 -0.036 0.000 2.011 1001 E CB 0.295 29.968 29.700 -0.044 0.000 1.898 1001 E HN 0.160 8.492 8.360 -0.046 0.000 0.516 1002 E N 1.858 122.038 120.200 -0.033 0.000 2.351 1002 E HA -0.163 4.172 4.350 -0.025 0.000 0.266 1002 E C -0.307 176.277 176.600 -0.027 0.000 1.031 1002 E CA 0.033 56.416 56.400 -0.028 0.000 0.911 1002 E CB -0.157 29.525 29.700 -0.029 0.000 0.986 1002 E HN 0.045 8.382 8.360 -0.038 0.000 0.446 1003 D N 5.338 125.725 120.400 -0.022 0.000 1.865 1003 D HA -0.111 4.516 4.640 -0.022 0.000 0.279 1003 D C 0.237 176.525 176.300 -0.020 0.000 1.015 1003 D CA 1.261 55.248 54.000 -0.021 0.000 0.925 1003 D CB 0.378 41.168 40.800 -0.017 0.000 1.252 1003 D HN 0.210 8.567 8.370 -0.021 0.000 0.480 1004 D N -0.588 119.802 120.400 -0.017 0.000 2.046 1004 D HA -0.127 4.504 4.640 -0.015 0.000 0.249 1004 D C 0.529 176.819 176.300 -0.017 0.000 1.228 1004 D CA 0.217 54.207 54.000 -0.015 0.000 0.956 1004 D CB 0.773 41.565 40.800 -0.013 0.000 1.278 1004 D HN -0.152 8.209 8.370 -0.016 0.000 0.528 1005 E N -1.764 118.427 120.200 -0.015 0.000 2.665 1005 E HA -0.213 4.127 4.350 -0.017 0.000 0.269 1005 E C -0.536 176.054 176.600 -0.017 0.000 1.432 1005 E CA 0.616 57.007 56.400 -0.016 0.000 1.176 1005 E CB 0.278 29.970 29.700 -0.013 0.000 0.966 1005 E HN 0.015 8.367 8.360 -0.013 0.000 0.581 1006 E N -1.494 118.696 120.200 -0.017 0.000 2.289 1006 E HA -0.039 4.426 4.350 -0.019 -0.127 0.278 1006 E C 0.648 177.239 176.600 -0.015 0.000 1.032 1006 E CA 0.243 56.633 56.400 -0.017 0.000 0.854 1006 E CB 0.361 30.050 29.700 -0.018 0.000 1.046 1006 E HN 0.119 8.469 8.360 -0.016 0.000 0.409 1007 G N 3.502 112.293 108.800 -0.015 0.000 2.046 1007 G HA2 -0.130 3.823 3.960 -0.012 0.000 0.245 1007 G HA3 -0.130 3.823 3.960 -0.012 0.000 0.245 1007 G C -1.581 173.311 174.900 -0.012 0.000 1.723 1007 G CA -0.479 44.613 45.100 -0.012 0.000 0.909 1007 G HN -0.196 8.084 8.290 -0.016 0.000 0.737 1008 E N 0.000 120.193 120.200 -0.012 0.000 2.725 1008 E HA 0.000 4.344 4.350 -0.011 0.000 0.291 1008 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1008 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 1008 E HN 0.000 8.353 8.360 -0.011 0.000 0.440