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 1fs1_1_C DATA FIRST_RESID 109 DATA SEQUENCE WDSLPDELLL GIFSCLCLPE LLKVSGVCKR WYRLASDESL W 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 109 W HA 0.000 nan 4.660 nan 0.000 0.303 109 W C 0.000 176.579 176.519 0.101 0.000 1.175 109 W CA 0.000 57.420 57.345 0.126 0.000 1.226 109 W CB 0.000 29.603 29.460 0.238 0.000 1.126 110 D N 0.864 121.430 120.400 0.276 0.000 2.322 110 D HA -0.151 4.478 4.640 -0.018 0.000 0.210 110 D C 1.584 177.967 176.300 0.139 0.000 0.983 110 D CA 2.332 56.441 54.000 0.182 0.000 0.902 110 D CB -0.294 40.580 40.800 0.122 0.000 0.905 110 D HN 0.280 nan 8.370 nan 0.000 0.483 111 S N -1.833 113.941 115.700 0.123 0.000 2.619 111 S HA 0.271 4.730 4.470 -0.018 0.000 0.238 111 S C 0.816 175.456 174.600 0.067 0.000 1.068 111 S CA -0.427 57.819 58.200 0.077 0.000 0.926 111 S CB -0.128 63.096 63.200 0.039 0.000 0.864 111 S HN 0.429 nan 8.310 nan 0.000 0.493 112 L N 4.397 125.667 121.223 0.077 0.000 2.578 112 L HA 0.180 4.509 4.340 -0.018 0.000 0.279 112 L C -2.007 174.894 176.870 0.051 0.000 1.227 112 L CA -1.003 53.864 54.840 0.045 0.000 0.900 112 L CB -0.016 42.075 42.059 0.053 0.000 1.144 112 L HN 0.229 nan 8.230 nan 0.000 0.496 113 P HA 0.047 nan 4.420 nan 0.000 0.275 113 P C -0.243 177.052 177.300 -0.009 0.000 1.227 113 P CA -0.503 62.604 63.100 0.012 0.000 0.781 113 P CB 0.955 32.655 31.700 -0.001 0.000 0.906 114 D N 2.469 122.870 120.400 0.002 0.000 2.220 114 D HA -0.216 4.413 4.640 -0.018 0.000 0.198 114 D C 1.418 177.679 176.300 -0.065 0.000 1.001 114 D CA 1.640 55.626 54.000 -0.023 0.000 0.875 114 D CB -0.049 40.758 40.800 0.012 0.000 0.921 114 D HN 0.602 nan 8.370 nan 0.000 0.454 115 E N 0.239 120.411 120.200 -0.046 0.000 2.153 115 E HA -0.093 4.246 4.350 -0.018 0.000 0.194 115 E C 2.371 178.913 176.600 -0.096 0.000 0.988 115 E CA 0.379 56.745 56.400 -0.058 0.000 0.811 115 E CB -0.044 29.634 29.700 -0.036 0.000 0.746 115 E HN 0.340 nan 8.360 nan 0.000 0.466 116 L N 0.570 121.735 121.223 -0.097 0.000 2.240 116 L HA -0.097 4.233 4.340 -0.018 0.000 0.211 116 L C 2.328 179.068 176.870 -0.217 0.000 1.106 116 L CA 0.505 55.271 54.840 -0.123 0.000 0.793 116 L CB -0.254 41.752 42.059 -0.087 0.000 0.927 116 L HN 0.187 nan 8.230 nan 0.000 0.446 117 L N -0.418 120.637 121.223 -0.280 0.000 2.093 117 L HA -0.203 4.126 4.340 -0.018 0.000 0.208 117 L C 2.484 178.792 176.870 -0.937 0.000 1.085 117 L CA 1.072 55.530 54.840 -0.636 0.000 0.755 117 L CB -0.423 41.252 42.059 -0.639 0.000 0.904 117 L HN 0.285 nan 8.230 nan 0.000 0.435 118 L N -0.353 120.581 121.223 -0.481 0.000 2.131 118 L HA -0.126 4.203 4.340 -0.018 0.000 0.210 118 L C 2.678 179.418 176.870 -0.218 0.000 1.092 118 L CA 1.252 55.926 54.840 -0.277 0.000 0.759 118 L CB -1.136 40.861 42.059 -0.104 0.000 0.903 118 L HN 0.315 nan 8.230 nan 0.000 0.435 119 G N 0.479 109.153 108.800 -0.210 0.000 2.418 119 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.217 119 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.217 119 G C 1.583 176.397 174.900 -0.143 0.000 1.158 119 G CA 0.674 45.689 45.100 -0.141 0.000 0.771 119 G HN 0.267 nan 8.290 nan 0.000 0.545 120 I N -0.083 120.348 120.570 -0.232 0.000 2.163 120 I HA -0.098 4.061 4.170 -0.018 0.000 0.240 120 I C 2.529 178.643 176.117 -0.005 0.000 1.081 120 I CA 0.987 62.202 61.300 -0.143 0.000 1.353 120 I CB -0.341 37.560 38.000 -0.164 0.000 1.054 120 I HN 0.157 nan 8.210 nan 0.000 0.407 121 F N 0.852 120.730 119.950 -0.120 0.000 2.202 121 F HA -0.246 4.269 4.527 -0.019 0.000 0.301 121 F C 2.885 178.611 175.800 -0.123 0.000 1.082 121 F CA 0.815 58.732 58.000 -0.139 0.000 1.313 121 F CB -0.610 38.283 39.000 -0.177 0.000 1.024 121 F HN 0.207 nan 8.300 nan 0.000 0.495 122 S N -0.654 115.073 115.700 0.045 0.000 2.442 122 S HA -0.203 4.257 4.470 -0.018 0.000 0.236 122 S C 1.652 176.232 174.600 -0.033 0.000 1.007 122 S CA 1.208 59.392 58.200 -0.028 0.000 0.965 122 S CB -1.284 61.887 63.200 -0.049 0.000 0.773 122 S HN 0.435 nan 8.310 nan 0.000 0.504 123 C N 1.327 120.623 119.300 -0.006 0.000 2.522 123 C HA 0.421 4.870 4.460 -0.018 0.000 0.271 123 C C 0.999 175.986 174.990 -0.006 0.000 1.425 123 C CA -0.669 58.345 59.018 -0.008 0.000 1.751 123 C CB -1.641 26.101 27.740 0.005 0.000 1.775 123 C HN 0.540 nan 8.230 nan 0.000 0.557 124 L N 1.202 122.423 121.223 -0.003 0.000 2.357 124 L HA 0.327 4.656 4.340 -0.018 0.000 0.273 124 L C 0.661 177.491 176.870 -0.065 0.000 1.080 124 L CA -0.522 54.308 54.840 -0.017 0.000 0.803 124 L CB 0.326 42.380 42.059 -0.008 0.000 1.174 124 L HN 0.323 nan 8.230 nan 0.000 0.443 125 C N 1.329 120.596 119.300 -0.055 0.000 2.644 125 C HA 0.220 4.669 4.460 -0.018 0.000 0.417 125 C C 1.984 176.909 174.990 -0.109 0.000 1.304 125 C CA -0.939 58.032 59.018 -0.077 0.000 2.035 125 C CB -0.253 27.461 27.740 -0.043 0.000 2.673 125 C HN 0.897 nan 8.230 nan 0.000 0.602 126 L N 3.047 124.161 121.223 -0.182 0.000 2.011 126 L HA -0.175 4.154 4.340 -0.018 0.000 0.225 126 L C 0.308 177.143 176.870 -0.058 0.000 1.084 126 L CA 2.350 57.032 54.840 -0.265 0.000 0.791 126 L CB -1.993 39.855 42.059 -0.352 0.000 0.898 126 L HN 0.650 nan 8.230 nan 0.000 0.440 127 P HA -0.225 nan 4.420 nan 0.000 0.218 127 P C 1.211 178.535 177.300 0.041 0.000 1.146 127 P CA 1.622 64.757 63.100 0.060 0.000 0.820 127 P CB 0.049 31.773 31.700 0.040 0.000 0.778 128 E N 0.136 120.338 120.200 0.004 0.000 2.153 128 E HA -0.104 4.236 4.350 -0.018 0.000 0.194 128 E C 2.093 178.681 176.600 -0.019 0.000 0.988 128 E CA 0.655 57.053 56.400 -0.003 0.000 0.811 128 E CB -1.085 28.607 29.700 -0.015 0.000 0.746 128 E HN 0.216 nan 8.360 nan 0.000 0.466 129 L N 0.046 121.253 121.223 -0.027 0.000 2.261 129 L HA -0.178 4.151 4.340 -0.018 0.000 0.216 129 L C 2.120 178.986 176.870 -0.006 0.000 1.114 129 L CA 0.580 55.391 54.840 -0.047 0.000 0.777 129 L CB -0.456 41.624 42.059 0.034 0.000 0.910 129 L HN 0.234 nan 8.230 nan 0.000 0.440 130 L N -0.390 120.860 121.223 0.044 0.000 2.083 130 L HA -0.213 4.117 4.340 -0.018 0.000 0.209 130 L C 2.613 179.496 176.870 0.022 0.000 1.083 130 L CA 1.371 56.234 54.840 0.039 0.000 0.752 130 L CB -0.502 41.587 42.059 0.049 0.000 0.899 130 L HN 0.253 nan 8.230 nan 0.000 0.433 131 K N -0.124 120.286 120.400 0.016 0.000 2.001 131 K HA -0.120 4.190 4.320 -0.018 0.000 0.208 131 K C 2.070 178.689 176.600 0.032 0.000 1.048 131 K CA 1.323 57.623 56.287 0.023 0.000 0.932 131 K CB -0.371 32.148 32.500 0.031 0.000 0.715 131 K HN 0.071 nan 8.250 nan 0.000 0.437 132 V N 1.645 121.558 119.914 -0.002 0.000 2.282 132 V HA -0.272 3.837 4.120 -0.018 0.000 0.249 132 V C 2.160 178.299 176.094 0.075 0.000 1.057 132 V CA 2.057 64.371 62.300 0.024 0.000 1.032 132 V CB -0.587 30.941 31.823 -0.491 0.000 0.645 132 V HN 0.270 nan 8.190 nan 0.000 0.447 133 S N 0.660 116.353 115.700 -0.012 0.000 2.419 133 S HA -0.099 4.360 4.470 -0.018 0.000 0.233 133 S C 1.806 176.509 174.600 0.172 0.000 1.016 133 S CA 1.215 59.441 58.200 0.044 0.000 0.974 133 S CB -0.440 62.709 63.200 -0.086 0.000 0.786 133 S HN 0.724 nan 8.310 nan 0.000 0.492 134 G N 0.328 109.183 108.800 0.092 0.000 3.181 134 G HA2 0.223 4.173 3.960 -0.018 0.000 0.219 134 G HA3 0.223 4.173 3.960 -0.018 0.000 0.219 134 G C 0.955 175.836 174.900 -0.031 0.000 1.182 134 G CA -0.066 45.067 45.100 0.055 0.000 0.791 134 G HN 0.377 nan 8.290 nan 0.000 0.537 135 V N -0.021 119.842 119.914 -0.086 0.000 2.374 135 V HA 0.136 4.246 4.120 -0.018 0.000 0.241 135 V C 1.426 177.308 176.094 -0.354 0.000 1.034 135 V CA 1.361 63.464 62.300 -0.328 0.000 1.037 135 V CB -0.178 31.191 31.823 -0.758 0.000 0.682 135 V HN 0.703 nan 8.190 nan 0.000 0.463 136 C N -2.528 116.613 119.300 -0.265 0.000 3.249 136 C HA 0.483 4.933 4.460 -0.018 0.000 0.350 136 C C 1.086 176.084 174.990 0.013 0.000 1.431 136 C CA -1.024 57.887 59.018 -0.179 0.000 1.209 136 C CB 1.154 28.703 27.740 -0.319 0.000 1.546 136 C HN 0.239 nan 8.230 nan 0.000 0.450 137 K N 1.154 121.563 120.400 0.015 0.000 2.015 137 K HA -0.153 4.156 4.320 -0.018 0.000 0.220 137 K C 2.059 178.770 176.600 0.185 0.000 1.055 137 K CA 2.486 58.819 56.287 0.077 0.000 0.951 137 K CB -0.477 32.047 32.500 0.041 0.000 0.725 137 K HN 0.687 nan 8.250 nan 0.000 0.449 138 R N -0.737 119.891 120.500 0.213 0.000 2.073 138 R HA -0.135 4.195 4.340 -0.018 0.000 0.234 138 R C 2.339 178.874 176.300 0.392 0.000 1.134 138 R CA 1.713 57.987 56.100 0.290 0.000 0.952 138 R CB -0.498 29.997 30.300 0.326 0.000 0.850 138 R HN 0.279 nan 8.270 nan 0.000 0.433 139 W N 0.073 121.424 121.300 0.085 0.000 2.338 139 W HA -0.206 4.446 4.660 -0.014 0.000 0.304 139 W C 2.197 178.730 176.519 0.024 0.000 1.212 139 W CA 0.651 58.032 57.345 0.061 0.000 1.264 139 W CB -1.182 28.233 29.460 -0.075 0.000 1.142 139 W HN 0.144 nan 8.180 nan 0.000 0.512 140 Y N 1.456 121.871 120.300 0.192 0.000 2.145 140 Y HA -0.275 4.271 4.550 -0.006 0.000 0.286 140 Y C 2.465 178.422 175.900 0.094 0.000 1.145 140 Y CA 2.363 60.522 58.100 0.097 0.000 1.148 140 Y CB -0.514 37.979 38.460 0.055 0.000 0.981 140 Y HN -0.109 nan 8.280 nan 0.000 0.507 141 R N -0.118 120.551 120.500 0.283 0.000 2.073 141 R HA -0.156 4.173 4.340 -0.018 0.000 0.234 141 R C 2.237 178.601 176.300 0.107 0.000 1.134 141 R CA 1.988 58.201 56.100 0.189 0.000 0.952 141 R CB -0.753 29.659 30.300 0.185 0.000 0.850 141 R HN 0.367 nan 8.270 nan 0.000 0.433 142 L N 0.438 121.748 121.223 0.145 0.000 2.156 142 L HA -0.015 4.315 4.340 -0.018 0.000 0.208 142 L C 2.689 179.649 176.870 0.151 0.000 1.095 142 L CA 0.792 55.727 54.840 0.159 0.000 0.770 142 L CB -0.532 41.666 42.059 0.230 0.000 0.914 142 L HN 0.235 nan 8.230 nan 0.000 0.439 143 A N -0.337 122.516 122.820 0.055 0.000 2.019 143 A HA -0.148 4.161 4.320 -0.018 0.000 0.219 143 A C 2.214 179.867 177.584 0.115 0.000 1.164 143 A CA 1.781 53.814 52.037 -0.006 0.000 0.644 143 A CB -0.440 18.464 19.000 -0.161 0.000 0.805 143 A HN 0.406 nan 8.150 nan 0.000 0.449 144 S N 0.153 115.854 115.700 0.002 0.000 2.754 144 S HA 0.084 4.543 4.470 -0.018 0.000 0.223 144 S C 0.101 174.766 174.600 0.108 0.000 0.951 144 S CA -0.095 58.101 58.200 -0.006 0.000 0.954 144 S CB -0.537 62.592 63.200 -0.117 0.000 0.780 144 S HN 0.655 nan 8.310 nan 0.000 0.509 145 D N 2.002 122.505 120.400 0.171 0.000 2.417 145 D HA 0.049 4.678 4.640 -0.018 0.000 0.250 145 D C 1.166 177.577 176.300 0.184 0.000 1.166 145 D CA 0.083 54.170 54.000 0.146 0.000 0.881 145 D CB 0.534 41.403 40.800 0.114 0.000 1.164 145 D HN 0.148 nan 8.370 nan 0.000 0.467 146 E N 1.751 122.025 120.200 0.124 0.000 2.086 146 E HA -0.327 4.012 4.350 -0.018 0.000 0.205 146 E C 1.651 178.326 176.600 0.124 0.000 1.027 146 E CA 1.717 58.189 56.400 0.120 0.000 0.830 146 E CB -0.057 29.686 29.700 0.071 0.000 0.751 146 E HN 0.627 nan 8.360 nan 0.000 0.456 147 S N -0.206 115.540 115.700 0.077 0.000 2.493 147 S HA -0.127 4.332 4.470 -0.018 0.000 0.243 147 S C 1.757 176.359 174.600 0.004 0.000 0.991 147 S CA 0.847 59.069 58.200 0.037 0.000 0.957 147 S CB -0.269 62.940 63.200 0.015 0.000 0.756 147 S HN 0.289 nan 8.310 nan 0.000 0.521 148 L N -1.849 119.381 121.223 0.012 0.000 2.513 148 L HA 0.413 4.743 4.340 -0.018 0.000 0.222 148 L C 0.573 177.214 176.870 -0.381 0.000 1.096 148 L CA -0.254 54.457 54.840 -0.215 0.000 0.857 148 L CB 0.038 41.917 42.059 -0.300 0.000 1.026 148 L HN 0.362 nan 8.230 nan 0.000 0.469 149 W N 0.000 121.294 121.300 -0.011 0.000 0.000 149 W HA 0.000 4.649 4.660 -0.018 0.000 0.000 149 W CA 0.000 57.337 57.345 -0.013 0.000 0.000 149 W CB 0.000 29.448 29.460 -0.020 0.000 0.000 149 W HN 0.000 nan 8.180 nan 0.000 0.000