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 2k9j_1_A DATA FIRST_RESID 957 DATA SEQUENCE GALEERAIPI WWVLVGVLGG LLLLTILVLA MWKVGFFKRN RP 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 957 G HA2 0.000 nan 3.960 nan 0.000 0.244 957 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 957 G C 0.000 174.910 174.900 0.016 0.000 0.946 957 G CA 0.000 45.108 45.100 0.014 0.000 0.502 958 A N 1.026 123.857 122.820 0.018 0.000 2.574 958 A HA 0.651 4.981 4.320 0.017 0.000 0.283 958 A C 0.850 178.449 177.584 0.025 0.000 1.270 958 A CA 0.181 52.229 52.037 0.019 0.000 0.945 958 A CB 0.706 19.716 19.000 0.018 0.000 1.127 958 A HN -0.061 8.101 8.150 0.019 0.000 0.522 959 L N -2.708 118.532 121.223 0.028 0.000 4.677 959 L HA -0.436 3.929 4.340 0.041 0.000 0.053 959 L C -0.357 176.539 176.870 0.044 0.000 3.241 959 L CA 1.681 56.544 54.840 0.037 0.000 1.515 959 L CB -1.404 40.676 42.059 0.035 0.000 2.946 959 L HN -0.284 7.883 8.230 0.026 0.078 0.845 960 E N 2.504 122.730 120.200 0.043 0.000 3.254 960 E HA -0.316 4.068 4.350 0.055 0.000 0.221 960 E C -0.796 175.829 176.600 0.042 0.000 1.079 960 E CA 1.015 57.442 56.400 0.044 0.000 0.921 960 E CB -0.530 29.190 29.700 0.033 0.000 0.947 960 E HN 0.146 8.530 8.360 0.039 0.000 0.554 961 E N 1.958 122.189 120.200 0.052 0.000 2.401 961 E HA 0.091 4.465 4.350 0.041 0.000 0.276 961 E C -1.067 175.564 176.600 0.053 0.000 1.184 961 E CA -0.547 55.880 56.400 0.045 0.000 0.902 961 E CB 1.473 31.192 29.700 0.033 0.000 1.356 961 E HN -0.209 8.191 8.360 0.066 0.000 0.420 962 R N -1.691 118.833 120.500 0.039 0.000 3.315 962 R HA -0.284 4.069 4.340 0.021 0.000 0.657 962 R C -1.033 175.298 176.300 0.053 0.000 0.241 962 R CA 0.659 56.780 56.100 0.034 0.000 2.014 962 R CB -0.242 30.075 30.300 0.027 0.000 0.806 962 R HN 0.239 8.528 8.270 0.031 0.000 0.643 963 A N 1.154 123.995 122.820 0.036 0.000 2.260 963 A HA 0.374 4.748 4.320 0.090 0.000 0.314 963 A C -0.389 177.241 177.584 0.076 0.000 1.257 963 A CA -0.538 51.528 52.037 0.048 0.000 0.871 963 A CB 0.231 19.211 19.000 -0.033 0.000 1.166 963 A HN 0.153 8.313 8.150 0.017 0.000 0.522 964 I N 1.192 121.855 120.570 0.154 0.000 2.377 964 I HA 0.425 4.647 4.170 0.087 0.000 0.282 964 I C -1.337 174.898 176.117 0.197 0.000 1.091 964 I CA -3.876 57.511 61.300 0.146 0.000 1.207 964 I CB 0.077 38.176 38.000 0.165 0.000 1.429 964 I HN 0.122 8.463 8.210 0.219 0.000 0.491 965 P HA -0.199 4.376 4.420 0.259 0.000 0.231 965 P C 0.901 178.309 177.300 0.180 0.000 1.154 965 P CA 1.505 64.711 63.100 0.177 0.000 0.762 965 P CB -0.324 31.423 31.700 0.079 0.000 0.790 966 I N -2.060 118.557 120.570 0.078 0.000 2.226 966 I HA -0.434 3.704 4.170 -0.053 0.000 0.245 966 I C 1.953 178.020 176.117 -0.082 0.000 1.100 966 I CA 3.692 64.945 61.300 -0.078 0.000 1.374 966 I CB -0.343 37.503 38.000 -0.257 0.000 1.057 966 I HN -0.227 7.900 8.210 0.072 0.127 0.413 967 W N -2.040 119.326 121.300 0.109 0.000 2.379 967 W HA -0.357 4.289 4.660 -0.024 0.000 0.307 967 W C 2.097 178.592 176.519 -0.041 0.000 1.200 967 W CA 3.319 60.665 57.345 0.002 0.000 1.297 967 W CB -0.138 29.289 29.460 -0.055 0.000 1.140 967 W HN -0.680 7.627 8.180 0.212 0.000 0.507 968 W N -3.047 118.397 121.300 0.240 0.000 2.363 968 W HA -0.398 4.347 4.660 0.141 0.000 0.296 968 W C 2.031 178.602 176.519 0.087 0.000 1.212 968 W CA 3.768 61.196 57.345 0.138 0.000 1.260 968 W CB -0.441 29.079 29.460 0.102 0.000 1.131 968 W HN -0.298 8.301 8.180 0.699 0.000 0.530 969 V N 0.084 120.155 119.914 0.262 0.000 2.343 969 V HA -0.517 3.692 4.120 0.148 0.000 0.247 969 V C 1.844 177.991 176.094 0.088 0.000 1.051 969 V CA 4.861 67.244 62.300 0.139 0.000 1.036 969 V CB -0.576 31.293 31.823 0.077 0.000 0.654 969 V HN 0.662 8.895 8.190 0.278 0.124 0.451 970 L N -0.898 120.363 121.223 0.064 0.000 2.046 970 L HA -0.374 3.977 4.340 0.019 0.000 0.208 970 L C 2.098 178.999 176.870 0.053 0.000 1.077 970 L CA 3.965 58.829 54.840 0.040 0.000 0.747 970 L CB -0.473 41.604 42.059 0.030 0.000 0.896 970 L HN -0.433 7.764 8.230 0.068 0.074 0.432 971 V N -0.563 119.386 119.914 0.057 0.000 2.295 971 V HA -0.598 3.522 4.120 -0.000 0.000 0.246 971 V C 1.964 178.085 176.094 0.045 0.000 1.049 971 V CA 4.979 67.287 62.300 0.013 0.000 1.024 971 V CB -0.489 31.283 31.823 -0.085 0.000 0.648 971 V HN 0.206 8.361 8.190 0.080 0.084 0.447 972 G N -0.969 107.884 108.800 0.089 0.000 2.418 972 G HA2 -0.294 3.718 3.960 0.087 0.000 0.217 972 G HA3 -0.294 3.731 3.960 0.108 0.000 0.217 972 G C 1.271 176.205 174.900 0.057 0.000 1.158 972 G CA 2.370 47.523 45.100 0.088 0.000 0.771 972 G HN 0.308 8.493 8.290 0.121 0.177 0.545 973 V N 3.561 123.504 119.914 0.049 0.000 2.343 973 V HA -0.366 3.773 4.120 0.031 0.000 0.247 973 V C 1.784 177.893 176.094 0.026 0.000 1.051 973 V CA 3.817 66.136 62.300 0.032 0.000 1.036 973 V CB -0.194 31.643 31.823 0.022 0.000 0.654 973 V HN 0.365 8.408 8.190 0.057 0.181 0.451 974 L N -0.447 120.791 121.223 0.026 0.000 2.046 974 L HA -0.309 4.041 4.340 0.016 0.000 0.208 974 L C 2.111 178.993 176.870 0.020 0.000 1.077 974 L CA 3.237 58.089 54.840 0.020 0.000 0.747 974 L CB -0.534 41.536 42.059 0.018 0.000 0.896 974 L HN 0.667 8.795 8.230 0.030 0.120 0.432 975 G N -2.738 106.077 108.800 0.025 0.000 2.408 975 G HA2 -0.348 3.625 3.960 0.022 0.000 0.217 975 G HA3 -0.348 3.631 3.960 0.032 0.000 0.217 975 G C 1.178 176.095 174.900 0.029 0.000 1.150 975 G CA 2.110 47.226 45.100 0.027 0.000 0.776 975 G HN 0.364 8.565 8.290 0.029 0.106 0.542 976 G N 1.374 110.193 108.800 0.031 0.000 2.422 976 G HA2 -0.260 3.719 3.960 0.032 0.000 0.218 976 G HA3 -0.260 3.718 3.960 0.029 0.000 0.218 976 G C 0.799 175.713 174.900 0.024 0.000 1.146 976 G CA 1.505 46.623 45.100 0.029 0.000 0.769 976 G HN 0.246 8.372 8.290 0.034 0.184 0.547 977 L N 1.866 123.101 121.223 0.019 0.000 2.046 977 L HA -0.240 4.106 4.340 0.011 0.000 0.208 977 L C 1.652 178.533 176.870 0.017 0.000 1.077 977 L CA 2.920 57.769 54.840 0.014 0.000 0.747 977 L CB 0.087 42.152 42.059 0.010 0.000 0.896 977 L HN -0.212 7.937 8.230 0.020 0.093 0.432 978 L N -1.221 120.014 121.223 0.021 0.000 2.046 978 L HA -0.345 4.009 4.340 0.023 0.000 0.208 978 L C 1.456 178.344 176.870 0.030 0.000 1.077 978 L CA 3.349 58.204 54.840 0.024 0.000 0.747 978 L CB -0.288 41.785 42.059 0.023 0.000 0.896 978 L HN -0.580 7.570 8.230 0.020 0.092 0.432 979 L N -1.285 119.956 121.223 0.031 0.000 2.012 979 L HA -0.415 3.948 4.340 0.038 0.000 0.210 979 L C 1.802 178.695 176.870 0.039 0.000 1.073 979 L CA 3.212 58.073 54.840 0.036 0.000 0.748 979 L CB -0.279 41.801 42.059 0.035 0.000 0.891 979 L HN -0.409 7.752 8.230 0.029 0.086 0.431 980 L N -2.277 118.965 121.223 0.032 0.000 2.046 980 L HA -0.351 4.011 4.340 0.038 0.000 0.208 980 L C 1.648 178.539 176.870 0.035 0.000 1.077 980 L CA 3.125 57.983 54.840 0.031 0.000 0.747 980 L CB -0.468 41.600 42.059 0.015 0.000 0.896 980 L HN -0.472 7.775 8.230 0.028 0.000 0.432 981 T N 2.338 116.911 114.554 0.032 0.000 2.746 981 T HA -0.449 3.919 4.350 0.030 0.000 0.267 981 T C 2.124 176.864 174.700 0.067 0.000 1.039 981 T CA 5.975 68.099 62.100 0.040 0.000 1.142 981 T CB -0.255 68.635 68.868 0.036 0.000 0.866 981 T HN -0.512 7.657 8.240 0.028 0.087 0.444 982 I N 1.343 121.951 120.570 0.063 0.000 2.226 982 I HA -0.530 3.687 4.170 0.077 0.000 0.245 982 I C 1.461 177.634 176.117 0.094 0.000 1.100 982 I CA 4.270 65.614 61.300 0.073 0.000 1.374 982 I CB -0.324 37.711 38.000 0.057 0.000 1.057 982 I HN -0.306 7.935 8.210 0.052 0.000 0.413 983 L N -1.301 119.978 121.223 0.092 0.000 2.046 983 L HA -0.385 4.027 4.340 0.119 0.000 0.208 983 L C 2.278 179.249 176.870 0.168 0.000 1.077 983 L CA 3.440 58.352 54.840 0.120 0.000 0.747 983 L CB -0.539 41.585 42.059 0.109 0.000 0.896 983 L HN -0.633 7.643 8.230 0.076 0.000 0.432 984 V N -1.058 118.938 119.914 0.136 0.000 2.343 984 V HA -0.440 3.785 4.120 0.175 0.000 0.247 984 V C 2.219 178.459 176.094 0.243 0.000 1.051 984 V CA 4.284 66.669 62.300 0.142 0.000 1.036 984 V CB -0.482 31.354 31.823 0.021 0.000 0.654 984 V HN -0.282 7.966 8.190 0.096 0.000 0.451 985 L N 0.223 121.578 121.223 0.219 0.000 2.046 985 L HA -0.346 4.263 4.340 0.448 0.000 0.208 985 L C 1.603 178.618 176.870 0.242 0.000 1.077 985 L CA 3.095 58.107 54.840 0.286 0.000 0.747 985 L CB -0.882 41.293 42.059 0.194 0.000 0.896 985 L HN 0.277 8.497 8.230 0.159 0.106 0.432 986 A N -0.879 122.049 122.820 0.180 0.000 1.877 986 A HA -0.349 4.023 4.320 0.087 0.000 0.216 986 A C 2.153 179.848 177.584 0.186 0.000 1.186 986 A CA 2.942 55.062 52.037 0.137 0.000 0.620 986 A CB -0.585 18.481 19.000 0.111 0.000 0.822 986 A HN 0.118 8.368 8.150 0.166 0.000 0.443 987 M N -2.984 116.792 119.600 0.292 0.000 2.175 987 M HA -0.317 4.329 4.480 0.276 0.000 0.264 987 M C 2.410 178.985 176.300 0.458 0.000 1.063 987 M CA 3.253 58.784 55.300 0.384 0.000 1.119 987 M CB 0.155 33.104 32.600 0.582 0.000 1.377 987 M HN -0.472 7.998 8.290 0.300 0.000 0.415 988 W N 0.706 122.176 121.300 0.283 0.000 2.342 988 W HA -0.341 4.495 4.660 0.293 0.000 0.297 988 W C 1.707 178.311 176.519 0.142 0.000 1.213 988 W CA 2.736 60.215 57.345 0.223 0.000 1.251 988 W CB -0.610 28.934 29.460 0.141 0.000 1.136 988 W HN 0.187 8.710 8.180 0.573 0.000 0.526 989 K N -0.948 119.427 120.400 -0.042 0.000 2.442 989 K HA -0.232 3.784 4.320 -0.506 0.000 0.198 989 K C 0.995 177.549 176.600 -0.076 0.000 1.042 989 K CA 2.117 58.264 56.287 -0.234 0.000 0.958 989 K CB -0.280 32.123 32.500 -0.162 0.000 0.766 989 K HN -0.551 7.672 8.250 0.116 0.096 0.474 990 V N -2.351 117.594 119.914 0.052 0.000 3.506 990 V HA -0.077 4.052 4.120 0.014 0.000 0.263 990 V C 0.228 176.380 176.094 0.098 0.000 1.203 990 V CA 0.697 63.033 62.300 0.060 0.000 1.133 990 V CB 0.684 32.553 31.823 0.076 0.000 0.802 990 V HN -0.413 7.651 8.190 0.133 0.206 0.459 991 G N -0.374 108.523 108.800 0.162 0.000 2.148 991 G HA2 -0.391 3.727 3.960 0.263 0.000 0.254 991 G HA3 -0.391 3.648 3.960 0.132 0.000 0.254 991 G C -0.146 174.887 174.900 0.221 0.000 0.981 991 G CA 0.824 46.041 45.100 0.195 0.000 0.670 991 G HN -0.370 7.849 8.290 0.185 0.181 0.528 992 F N -0.700 119.247 119.950 -0.005 0.000 2.171 992 F HA -0.315 4.128 4.527 -0.141 0.000 0.300 992 F C -0.109 175.539 175.800 -0.253 0.000 1.090 992 F CA 1.456 59.343 58.000 -0.188 0.000 1.293 992 F CB 0.537 39.328 39.000 -0.348 0.000 1.013 992 F HN -0.915 7.502 8.300 0.304 0.066 0.486 993 F N -4.463 115.459 119.950 -0.047 0.000 2.765 993 F HA -0.022 4.267 4.527 -0.397 0.000 0.302 993 F C -0.749 175.027 175.800 -0.040 0.000 1.111 993 F CA 0.096 57.979 58.000 -0.195 0.000 1.359 993 F CB 0.258 39.160 39.000 -0.163 0.000 1.097 993 F HN -0.518 7.886 8.300 0.175 0.000 0.577 994 K N 0.752 121.281 120.400 0.215 0.000 2.213 994 K HA 0.117 4.529 4.320 0.153 0.000 0.270 994 K C -0.933 175.739 176.600 0.121 0.000 1.002 994 K CA -0.412 55.987 56.287 0.187 0.000 0.868 994 K CB 0.817 33.483 32.500 0.277 0.000 1.093 994 K HN -0.442 7.730 8.250 0.226 0.214 0.454 995 R N 1.644 122.196 120.500 0.087 0.000 2.725 995 R HA 0.177 4.558 4.340 0.069 0.000 0.277 995 R C -1.394 174.938 176.300 0.054 0.000 0.987 995 R CA -1.064 55.075 56.100 0.065 0.000 0.901 995 R CB 2.913 33.242 30.300 0.048 0.000 1.207 995 R HN 0.173 8.491 8.270 0.081 0.000 0.463 996 N N 3.003 121.732 118.700 0.047 0.000 2.406 996 N HA 0.090 4.855 4.740 0.041 0.000 0.251 996 N C -0.987 174.541 175.510 0.030 0.000 1.069 996 N CA -0.040 53.033 53.050 0.039 0.000 0.947 996 N CB 0.204 38.712 38.487 0.036 0.000 1.111 996 N HN 0.164 8.572 8.380 0.047 0.000 0.497 997 R N 3.870 124.385 120.500 0.026 0.000 2.873 997 R HA 0.631 4.982 4.340 0.019 0.000 0.264 997 R C -1.561 174.749 176.300 0.016 0.000 1.026 997 R CA -1.848 54.263 56.100 0.019 0.000 1.002 997 R CB -0.526 29.784 30.300 0.016 0.000 1.174 997 R HN 0.353 8.640 8.270 0.028 0.000 0.488 998 P HA 0.000 4.427 4.420 0.012 0.000 0.216 998 P CA 0.000 63.106 63.100 0.011 0.000 0.800 998 P CB 0.000 31.705 31.700 0.009 0.000 0.726