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 2bbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDGLcYEGTN cGKVGKYccS PIGKYcVcYD SKAIcNKNcT 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 D HA 0.000 4.617 4.640 -0.038 0.000 0.175 1 D C 0.000 176.283 176.300 -0.029 0.000 2.045 1 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.024 0.000 0.688 2 D N 2.836 123.219 120.400 -0.027 0.000 2.325 2 D HA 0.143 4.774 4.640 -0.014 0.000 0.251 2 D C -0.241 176.043 176.300 -0.028 0.000 1.196 2 D CA 0.242 54.231 54.000 -0.020 0.000 0.866 2 D CB 0.242 41.035 40.800 -0.012 0.000 1.101 2 D HN -0.152 8.201 8.370 -0.028 0.000 0.476 3 G N 0.559 109.349 108.800 -0.017 0.000 2.361 3 G HA2 0.029 3.988 3.960 -0.002 0.000 0.299 3 G HA3 0.029 3.968 3.960 -0.035 0.000 0.299 3 G C -2.486 172.417 174.900 0.005 0.000 1.544 3 G CA 0.110 45.202 45.100 -0.013 0.000 0.860 3 G HN -0.174 8.110 8.290 -0.010 0.000 0.610 4 L N -1.526 119.716 121.223 0.032 0.000 2.250 4 L HA 0.326 4.681 4.340 0.026 0.000 0.252 4 L C -1.414 175.502 176.870 0.077 0.000 1.054 4 L CA -0.714 54.154 54.840 0.048 0.000 0.856 4 L CB 3.357 45.455 42.059 0.065 0.000 1.443 4 L HN 0.053 8.310 8.230 0.045 0.000 0.427 5 c N -1.201 117.453 118.600 0.089 0.000 3.086 5 c HA 0.441 5.184 4.570 0.119 -0.101 0.311 5 c C -1.874 172.317 174.090 0.169 0.000 1.260 5 c CA -1.519 54.867 56.329 0.093 0.000 1.426 5 c CB 1.816 44.325 42.510 -0.002 0.000 1.826 5 c HN -0.122 8.154 8.230 0.077 0.000 0.474 6 Y N 2.886 123.234 120.300 0.079 0.000 2.609 6 Y HA 0.512 5.104 4.550 0.069 0.000 0.342 6 Y C -3.047 172.945 175.900 0.153 0.000 1.058 6 Y CA -1.858 56.295 58.100 0.088 0.000 1.055 6 Y CB 2.263 40.764 38.460 0.069 0.000 1.292 6 Y HN 0.838 9.021 8.280 -0.162 0.000 0.476 7 E N -1.116 119.224 120.200 0.234 0.000 2.277 7 E HA 0.117 4.525 4.350 0.096 0.000 0.266 7 E C -1.297 175.424 176.600 0.202 0.000 0.901 7 E CA -1.744 54.773 56.400 0.197 0.000 0.782 7 E CB 2.845 32.755 29.700 0.351 0.000 1.228 7 E HN -0.082 8.475 8.360 0.329 0.000 0.424 8 G N 2.209 111.056 108.800 0.078 0.000 2.374 8 G HA2 -0.048 3.948 3.960 0.060 0.000 0.067 8 G HA3 -0.048 4.016 3.960 0.173 0.000 0.067 8 G C -1.992 172.925 174.900 0.028 0.000 1.023 8 G CA 0.390 45.544 45.100 0.091 0.000 1.131 8 G HN 0.315 8.583 8.290 -0.036 0.000 0.436 9 T N -0.223 114.379 114.554 0.080 0.000 3.684 9 T HA 0.210 4.556 4.350 -0.007 0.000 0.317 9 T C -0.335 174.410 174.700 0.076 0.000 0.922 9 T CA 0.428 62.550 62.100 0.037 0.000 0.999 9 T CB 0.821 69.700 68.868 0.018 0.000 1.204 9 T HN -0.047 8.278 8.240 0.141 0.000 0.534 10 N N 1.750 120.548 118.700 0.163 0.000 2.512 10 N HA -0.040 4.756 4.740 0.093 0.000 0.183 10 N C -0.172 175.413 175.510 0.124 0.000 1.073 10 N CA 1.716 54.857 53.050 0.151 0.000 0.911 10 N CB 0.189 38.808 38.487 0.220 0.000 0.964 10 N HN 0.155 8.690 8.380 0.260 0.000 0.447 11 c N -2.401 116.263 118.600 0.106 0.000 2.976 11 c HA 0.260 4.864 4.570 0.057 0.000 0.274 11 c C -0.153 173.943 174.090 0.009 0.000 1.487 11 c CA -1.479 54.884 56.329 0.057 0.000 1.789 11 c CB -1.563 40.984 42.510 0.062 0.000 2.771 11 c HN 0.025 8.262 8.230 0.100 0.053 0.551 12 G N 1.030 109.833 108.800 0.006 0.000 2.153 12 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.252 12 G HA3 -0.278 3.671 3.960 -0.019 0.000 0.252 12 G C -0.044 174.831 174.900 -0.043 0.000 0.994 12 G CA 0.843 45.933 45.100 -0.017 0.000 0.698 12 G HN -0.347 7.793 8.290 0.024 0.164 0.521 13 K N -0.580 119.787 120.400 -0.055 0.000 3.192 13 K HA 0.009 4.270 4.320 -0.099 0.000 0.269 13 K C -1.350 175.167 176.600 -0.138 0.000 1.270 13 K CA -1.278 54.947 56.287 -0.104 0.000 1.249 13 K CB -1.648 30.779 32.500 -0.122 0.000 1.528 13 K HN -0.021 8.162 8.250 -0.033 0.048 0.360 14 V N 2.733 122.587 119.914 -0.100 0.000 2.425 14 V HA -0.403 3.655 4.120 -0.104 0.000 0.276 14 V C 1.150 177.162 176.094 -0.136 0.000 1.017 14 V CA 1.813 64.052 62.300 -0.102 0.000 1.062 14 V CB -1.184 30.602 31.823 -0.062 0.000 0.997 14 V HN -0.269 7.778 8.190 -0.074 0.098 0.476 15 G N 6.339 115.020 108.800 -0.199 0.000 2.254 15 G HA2 -0.350 3.503 3.960 -0.179 0.000 0.225 15 G HA3 -0.350 3.528 3.960 -0.137 0.000 0.225 15 G C -1.181 173.500 174.900 -0.366 0.000 1.003 15 G CA 0.022 44.997 45.100 -0.208 0.000 0.622 15 G HN 0.380 8.538 8.290 -0.220 0.000 0.507 16 K N -0.226 119.902 120.400 -0.453 0.000 1.950 16 K HA 0.479 4.448 4.320 -0.585 0.000 0.259 16 K C -1.711 174.244 176.600 -1.074 0.000 1.013 16 K CA -1.086 54.851 56.287 -0.582 0.000 1.147 16 K CB 2.978 35.389 32.500 -0.149 0.000 2.115 16 K HN -0.623 7.231 8.250 -0.342 0.191 0.877 17 Y N -6.008 114.262 120.300 -0.049 0.000 2.689 17 Y HA 0.200 4.650 4.550 -0.168 0.000 0.333 17 Y C -1.712 174.083 175.900 -0.175 0.000 1.190 17 Y CA -0.432 57.589 58.100 -0.131 0.000 1.063 17 Y CB 3.978 42.377 38.460 -0.102 0.000 1.294 17 Y HN -0.415 7.923 8.280 0.096 0.000 0.466 18 c N -3.824 114.633 118.600 -0.238 0.000 3.080 18 c HA 0.620 5.303 4.570 -0.027 -0.129 0.307 18 c C -1.862 172.099 174.090 -0.215 0.000 1.311 18 c CA -1.063 55.123 56.329 -0.237 0.000 1.533 18 c CB 4.216 46.507 42.510 -0.364 0.000 1.970 18 c HN 0.037 8.004 8.230 -0.439 0.000 0.467 19 c N 0.065 118.690 118.600 0.041 0.000 2.431 19 c HA 0.655 5.307 4.570 0.136 0.000 0.321 19 c C -1.938 172.282 174.090 0.217 0.000 1.202 19 c CA -1.937 54.469 56.329 0.128 0.000 1.398 19 c CB 1.874 44.441 42.510 0.095 0.000 2.047 19 c HN 0.526 8.815 8.230 0.099 0.000 0.465 20 S N 2.199 118.064 115.700 0.275 0.000 2.590 20 S HA 0.321 4.954 4.470 0.271 0.000 0.286 20 S C -2.344 172.381 174.600 0.209 0.000 1.147 20 S CA -1.128 57.236 58.200 0.272 0.000 0.963 20 S CB 0.977 64.363 63.200 0.311 0.000 1.124 20 S HN 0.138 8.632 8.310 0.306 0.000 0.458 21 P HA 0.278 4.759 4.420 0.102 0.000 0.245 21 P C -1.091 176.272 177.300 0.105 0.000 1.212 21 P CA 0.175 63.350 63.100 0.124 0.000 0.774 21 P CB 0.640 32.404 31.700 0.108 0.000 0.999 22 I N -6.993 113.648 120.570 0.119 0.000 4.032 22 I HA 0.144 4.335 4.170 0.035 0.000 0.366 22 I C -0.935 175.209 176.117 0.045 0.000 1.207 22 I CA 0.627 61.965 61.300 0.063 0.000 1.105 22 I CB 1.067 39.105 38.000 0.064 0.000 2.309 22 I HN -0.273 7.952 8.210 0.168 0.085 0.757 23 G N 1.054 109.901 108.800 0.078 0.000 2.148 23 G HA2 -0.362 3.661 3.960 0.105 0.000 0.254 23 G HA3 -0.362 3.609 3.960 0.018 0.000 0.254 23 G C 0.058 174.987 174.900 0.049 0.000 0.981 23 G CA 1.309 46.447 45.100 0.063 0.000 0.670 23 G HN 0.142 8.506 8.290 0.123 0.000 0.528 24 K N -2.279 118.143 120.400 0.035 0.000 2.166 24 K HA 0.030 4.300 4.320 -0.083 0.000 0.201 24 K C 0.182 176.688 176.600 -0.156 0.000 1.052 24 K CA 1.105 57.333 56.287 -0.099 0.000 0.969 24 K CB 0.248 32.630 32.500 -0.197 0.000 0.761 24 K HN -0.007 8.234 8.250 0.086 0.060 0.459 25 Y N -1.063 119.269 120.300 0.053 0.000 2.269 25 Y HA -0.053 4.523 4.550 0.043 0.000 0.294 25 Y C -0.867 175.070 175.900 0.061 0.000 1.120 25 Y CA 0.241 58.375 58.100 0.056 0.000 1.159 25 Y CB 0.210 38.711 38.460 0.069 0.000 1.024 25 Y HN -0.583 7.856 8.280 0.265 0.000 0.532 26 c N -0.320 118.427 118.600 0.246 0.000 3.112 26 c HA -0.331 4.371 4.570 0.220 0.000 0.265 26 c C -1.156 173.011 174.090 0.128 0.000 1.283 26 c CA -0.175 56.261 56.329 0.179 0.000 2.378 26 c CB -2.617 39.963 42.510 0.116 0.000 1.500 26 c HN -0.188 8.210 8.230 0.280 0.000 0.483 27 V N 4.552 124.552 119.914 0.144 0.000 2.357 27 V HA 0.240 4.346 4.120 -0.023 0.000 0.284 27 V C -0.897 175.205 176.094 0.013 0.000 1.018 27 V CA -0.905 61.431 62.300 0.060 0.000 0.841 27 V CB 0.330 32.257 31.823 0.174 0.000 0.991 27 V HN -0.446 7.859 8.190 0.192 0.000 0.437 28 c N 7.050 125.525 118.600 -0.209 0.000 2.595 28 c HA 0.630 5.339 4.570 0.094 -0.083 0.338 28 c C -0.733 173.072 174.090 -0.475 0.000 1.219 28 c CA -1.689 54.556 56.329 -0.140 0.000 1.811 28 c CB 3.309 45.753 42.510 -0.109 0.000 2.313 28 c HN 0.485 8.558 8.230 -0.262 0.000 0.499 29 Y N -1.868 118.442 120.300 0.016 0.000 2.689 29 Y HA 0.198 4.757 4.550 0.015 0.000 0.333 29 Y C -1.145 174.788 175.900 0.054 0.000 1.190 29 Y CA -1.088 57.028 58.100 0.027 0.000 1.063 29 Y CB 3.118 41.594 38.460 0.028 0.000 1.294 29 Y HN -0.053 8.388 8.280 0.269 0.000 0.466 30 D N -1.697 118.841 120.400 0.231 0.000 2.162 30 D HA -0.126 4.586 4.640 0.120 0.000 0.205 30 D C -0.023 176.417 176.300 0.233 0.000 0.964 30 D CA 2.003 56.103 54.000 0.167 0.000 0.847 30 D CB 0.244 41.106 40.800 0.104 0.000 0.988 30 D HN 0.224 8.742 8.370 0.247 0.000 0.480 31 S N 1.270 117.076 115.700 0.178 0.000 2.422 31 S HA 0.067 4.600 4.470 0.104 0.000 0.283 31 S C 0.677 175.312 174.600 0.058 0.000 1.163 31 S CA 0.065 58.325 58.200 0.099 0.000 1.054 31 S CB 0.748 63.964 63.200 0.026 0.000 0.967 31 S HN -0.201 8.212 8.310 0.172 0.000 0.499 32 K N 5.512 125.866 120.400 -0.078 0.000 2.127 32 K HA -0.471 3.740 4.320 -0.182 0.000 0.208 32 K C 1.200 177.681 176.600 -0.199 0.000 1.047 32 K CA 3.407 59.475 56.287 -0.365 0.000 0.927 32 K CB -0.458 31.428 32.500 -1.022 0.000 0.716 32 K HN 0.204 8.408 8.250 -0.077 0.000 0.450 33 A N 0.124 122.848 122.820 -0.160 0.000 1.883 33 A HA -0.173 4.066 4.320 -0.136 0.000 0.217 33 A C 1.876 179.369 177.584 -0.152 0.000 1.186 33 A CA 2.420 54.377 52.037 -0.133 0.000 0.624 33 A CB -0.931 18.008 19.000 -0.102 0.000 0.822 33 A HN -0.140 7.907 8.150 -0.149 0.014 0.444 34 I N -2.238 118.238 120.570 -0.157 0.000 2.423 34 I HA -0.508 3.479 4.170 -0.305 0.000 0.254 34 I C 1.204 177.036 176.117 -0.476 0.000 1.151 34 I CA 2.869 63.979 61.300 -0.317 0.000 1.421 34 I CB -0.609 37.240 38.000 -0.252 0.000 1.079 34 I HN -0.051 7.993 8.210 -0.098 0.107 0.431 35 c N 0.818 119.283 118.600 -0.225 0.000 2.491 35 c HA -0.313 4.239 4.570 -0.029 0.000 0.283 35 c C 2.658 176.662 174.090 -0.144 0.000 1.238 35 c CA 3.092 59.358 56.329 -0.104 0.000 1.735 35 c CB -1.410 41.101 42.510 0.001 0.000 2.080 35 c HN -0.455 7.536 8.230 -0.127 0.163 0.463 36 N N -0.143 118.485 118.700 -0.120 0.000 2.036 36 N HA -0.364 4.332 4.740 -0.073 0.000 0.195 36 N C 2.345 177.777 175.510 -0.130 0.000 1.037 36 N CA 2.826 55.815 53.050 -0.102 0.000 0.855 36 N CB -0.806 37.627 38.487 -0.090 0.000 1.033 36 N HN -0.537 7.772 8.380 -0.119 0.000 0.423 37 K N -0.083 120.222 120.400 -0.159 0.000 1.964 37 K HA -0.307 3.941 4.320 -0.120 0.000 0.218 37 K C 1.803 178.282 176.600 -0.202 0.000 1.043 37 K CA 2.772 58.963 56.287 -0.160 0.000 0.966 37 K CB -0.132 32.273 32.500 -0.158 0.000 0.739 37 K HN 0.256 8.409 8.250 -0.161 0.000 0.443 38 N N -1.156 117.352 118.700 -0.320 0.000 2.223 38 N HA -0.210 4.405 4.740 -0.209 0.000 0.185 38 N C 2.714 178.056 175.510 -0.280 0.000 1.016 38 N CA 3.015 55.854 53.050 -0.351 0.000 0.863 38 N CB -0.511 37.591 38.487 -0.642 0.000 0.983 38 N HN -0.507 7.578 8.380 -0.372 0.072 0.429 39 c N -2.466 115.947 118.600 -0.311 0.000 2.403 39 c HA -0.160 4.473 4.570 0.106 0.000 0.282 39 c C 0.816 174.857 174.090 -0.082 0.000 1.297 39 c CA 1.280 57.566 56.329 -0.071 0.000 1.785 39 c CB -1.821 40.662 42.510 -0.044 0.000 1.963 39 c HN -0.218 7.736 8.230 -0.417 0.025 0.507 40 T N 0.000 114.490 114.554 -0.106 0.000 3.816 40 T HA 0.000 4.274 4.350 -0.126 0.000 0.228 40 T CA 0.000 62.040 62.100 -0.099 0.000 1.349 40 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 40 T HN 0.000 8.133 8.240 -0.125 0.032 0.658