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 2b4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE YAEGTFISDY SIAMDKIHQQ DFVNWLLAQK GKKNDWKHNI TQ 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 Y HA 0.000 4.570 4.550 0.033 0.000 0.201 1 Y C 0.000 175.918 175.900 0.029 0.000 1.272 1 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 1 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 2 A N 1.174 123.899 122.820 -0.159 0.000 2.272 2 A HA 0.746 4.950 4.320 -0.194 0.000 0.275 2 A C -0.753 176.824 177.584 -0.011 0.000 1.096 2 A CA 0.224 52.183 52.037 -0.130 0.000 0.822 2 A CB 1.362 20.293 19.000 -0.115 0.000 1.088 2 A HN 0.197 8.283 8.150 -0.107 0.000 0.495 3 E N -1.563 118.636 120.200 -0.002 0.000 2.416 3 E HA 0.121 4.488 4.350 0.028 0.000 0.280 3 E C -1.598 175.003 176.600 0.001 0.000 1.055 3 E CA -0.907 55.502 56.400 0.015 0.000 0.825 3 E CB 1.847 31.564 29.700 0.029 0.000 1.312 3 E HN 0.063 8.410 8.360 -0.021 0.000 0.452 4 G N -1.835 106.949 108.800 -0.027 0.000 2.315 4 G HA2 -0.001 3.933 3.960 -0.044 0.000 0.294 4 G HA3 -0.001 3.964 3.960 0.009 0.000 0.294 4 G C -0.225 174.606 174.900 -0.115 0.000 1.300 4 G CA 0.015 45.092 45.100 -0.039 0.000 0.843 4 G HN -0.278 7.980 8.290 -0.053 0.000 0.527 5 T N -0.453 113.987 114.554 -0.190 0.000 2.701 5 T HA -0.176 4.011 4.350 -0.273 0.000 0.263 5 T C 0.399 174.896 174.700 -0.339 0.000 1.040 5 T CA 3.387 65.286 62.100 -0.335 0.000 1.147 5 T CB 0.212 68.775 68.868 -0.508 0.000 0.865 5 T HN 0.288 8.428 8.240 -0.165 0.000 0.426 6 F N -0.782 119.128 119.950 -0.067 0.000 2.134 6 F HA -0.181 4.590 4.527 -0.050 -0.274 0.299 6 F C 2.674 178.438 175.800 -0.060 0.000 1.097 6 F CA 2.958 60.926 58.000 -0.052 0.000 1.264 6 F CB -0.955 38.027 39.000 -0.030 0.000 1.001 6 F HN -0.310 7.800 8.300 -0.317 0.000 0.479 7 I N -3.496 117.139 120.570 0.108 0.000 2.113 7 I HA -0.357 3.884 4.170 0.117 0.000 0.238 7 I C 0.913 176.974 176.117 -0.094 0.000 1.070 7 I CA 2.421 63.759 61.300 0.062 0.000 1.332 7 I CB -0.177 37.861 38.000 0.063 0.000 1.044 7 I HN -0.472 7.808 8.210 0.117 0.000 0.402 8 S N -0.769 114.751 115.700 -0.300 0.000 3.266 8 S HA 0.080 3.477 4.470 -1.789 0.000 0.209 8 S C -1.069 173.141 174.600 -0.651 0.000 1.409 8 S CA -0.582 57.121 58.200 -0.829 0.000 1.179 8 S CB -1.335 61.522 63.200 -0.572 0.000 1.218 8 S HN -0.041 8.037 8.310 -0.194 0.116 0.514 9 D N 1.194 121.344 120.400 -0.416 0.000 2.097 9 D HA -0.211 4.313 4.640 -0.235 -0.025 0.195 9 D C 0.651 176.805 176.300 -0.243 0.000 0.989 9 D CA 2.317 56.172 54.000 -0.243 0.000 0.827 9 D CB 0.334 41.087 40.800 -0.080 0.000 0.966 9 D HN -0.675 7.455 8.370 -0.293 0.064 0.456 10 Y N -2.500 117.799 120.300 -0.001 0.000 2.546 10 Y HA -0.170 4.379 4.550 -0.002 0.000 0.351 10 Y C -1.209 174.686 175.900 -0.008 0.000 1.266 10 Y CA -0.218 57.882 58.100 -0.001 0.000 1.487 10 Y CB 0.144 38.608 38.460 0.007 0.000 1.365 10 Y HN -0.306 7.819 8.280 -0.259 0.000 0.642 11 S N -0.701 115.131 115.700 0.220 0.000 4.428 11 S HA 0.024 4.568 4.470 0.125 0.000 0.199 11 S C -0.472 174.220 174.600 0.153 0.000 1.156 11 S CA 0.586 58.865 58.200 0.131 0.000 1.134 11 S CB 1.556 64.762 63.200 0.010 0.000 1.531 11 S HN -0.076 8.384 8.310 0.250 0.000 0.551 12 I N 3.629 124.259 120.570 0.100 0.000 2.213 12 I HA -0.024 4.181 4.170 0.058 0.000 0.295 12 I C -1.441 174.719 176.117 0.071 0.000 1.172 12 I CA 0.037 61.377 61.300 0.068 0.000 1.443 12 I CB -2.166 35.858 38.000 0.040 0.000 1.491 12 I HN 0.049 8.310 8.210 0.086 0.000 0.652 13 A N 4.112 126.977 122.820 0.076 0.000 1.554 13 A HA 0.173 4.499 4.320 0.008 0.000 0.198 13 A C 0.822 178.382 177.584 -0.041 0.000 1.649 13 A CA 1.281 53.326 52.037 0.013 0.000 1.362 13 A CB 0.901 19.902 19.000 0.002 0.000 1.254 13 A HN -0.282 7.896 8.150 0.101 0.032 0.492 14 M N 1.787 121.342 119.600 -0.076 0.000 2.132 14 M HA -0.418 4.001 4.480 -0.100 0.000 0.263 14 M C 1.909 178.212 176.300 0.005 0.000 1.065 14 M CA 4.347 59.603 55.300 -0.072 0.000 1.122 14 M CB -0.082 32.472 32.600 -0.076 0.000 1.365 14 M HN 0.066 8.336 8.290 -0.034 0.000 0.411 15 D N -1.150 119.265 120.400 0.026 0.000 2.104 15 D HA -0.394 4.237 4.640 -0.015 0.000 0.194 15 D C 2.072 178.390 176.300 0.030 0.000 0.994 15 D CA 4.778 58.784 54.000 0.011 0.000 0.830 15 D CB -0.746 40.054 40.800 -0.001 0.000 0.959 15 D HN 0.048 8.449 8.370 0.053 0.000 0.452 16 K N 0.287 120.702 120.400 0.024 0.000 2.057 16 K HA -0.305 4.029 4.320 0.023 0.000 0.207 16 K C 1.880 178.492 176.600 0.021 0.000 1.049 16 K CA 2.986 59.286 56.287 0.022 0.000 0.931 16 K CB -0.102 32.408 32.500 0.017 0.000 0.714 16 K HN -0.248 8.027 8.250 0.024 -0.011 0.440 17 I N -0.459 120.120 120.570 0.014 0.000 2.179 17 I HA -0.601 3.574 4.170 0.008 0.000 0.242 17 I C 1.286 177.416 176.117 0.021 0.000 1.088 17 I CA 4.600 65.907 61.300 0.012 0.000 1.357 17 I CB -0.166 37.831 38.000 -0.005 0.000 1.051 17 I HN 0.186 8.214 8.210 0.004 0.184 0.409 18 H N 1.028 120.061 119.070 -0.061 0.000 2.319 18 H HA -0.448 4.242 4.556 -0.050 -0.163 0.297 18 H C 2.167 177.392 175.328 -0.173 0.000 1.097 18 H CA 4.110 60.088 56.048 -0.116 0.000 1.285 18 H CB 0.075 29.724 29.762 -0.189 0.000 1.368 18 H HN 0.105 8.448 8.280 0.105 0.000 0.495 19 Q N -0.980 118.801 119.800 -0.032 0.000 2.061 19 Q HA -0.453 3.786 4.340 -0.168 0.000 0.204 19 Q C 2.332 178.334 176.000 0.003 0.000 0.984 19 Q CA 3.253 59.023 55.803 -0.055 0.000 0.846 19 Q CB -0.116 28.634 28.738 0.020 0.000 0.902 19 Q HN -0.063 8.174 8.270 0.063 0.071 0.421 20 Q N -0.329 119.481 119.800 0.017 0.000 2.135 20 Q HA -0.360 4.012 4.340 0.054 0.000 0.204 20 Q C 2.295 178.338 176.000 0.072 0.000 0.981 20 Q CA 2.822 58.651 55.803 0.043 0.000 0.856 20 Q CB -0.764 27.991 28.738 0.029 0.000 0.902 20 Q HN 0.104 8.319 8.270 0.011 0.062 0.425 21 D N 0.285 120.715 120.400 0.050 0.000 2.104 21 D HA -0.291 4.406 4.640 0.094 0.000 0.194 21 D C 2.502 178.960 176.300 0.263 0.000 0.994 21 D CA 3.391 57.456 54.000 0.109 0.000 0.830 21 D CB -0.743 40.094 40.800 0.062 0.000 0.959 21 D HN 0.310 8.484 8.370 -0.009 0.190 0.452 22 F N -0.649 119.275 119.950 -0.043 0.000 2.171 22 F HA -0.202 4.497 4.527 0.288 0.000 0.300 22 F C 2.134 178.044 175.800 0.183 0.000 1.090 22 F CA 1.865 59.961 58.000 0.160 0.000 1.293 22 F CB -0.633 38.458 39.000 0.152 0.000 1.013 22 F HN -0.447 7.915 8.300 0.235 0.079 0.486 23 V N 0.632 120.696 119.914 0.250 0.000 2.255 23 V HA -0.735 3.428 4.120 0.072 0.000 0.247 23 V C 1.771 177.901 176.094 0.060 0.000 1.051 23 V CA 5.014 67.379 62.300 0.107 0.000 1.018 23 V CB -0.431 31.432 31.823 0.066 0.000 0.641 23 V HN 0.407 8.644 8.190 0.222 0.086 0.445 24 N N -0.240 118.515 118.700 0.091 0.000 2.061 24 N HA -0.409 4.347 4.740 0.026 0.000 0.193 24 N C 1.824 177.377 175.510 0.073 0.000 1.030 24 N CA 3.587 56.676 53.050 0.065 0.000 0.856 24 N CB -0.271 38.261 38.487 0.076 0.000 1.023 24 N HN -0.208 8.238 8.380 0.110 0.000 0.424 25 W N 1.733 123.018 121.300 -0.025 0.000 2.304 25 W HA -0.400 4.225 4.660 -0.059 0.000 0.315 25 W C 1.325 177.811 176.519 -0.055 0.000 1.233 25 W CA 4.111 61.417 57.345 -0.065 0.000 1.261 25 W CB -0.487 28.884 29.460 -0.148 0.000 1.150 25 W HN -0.301 8.054 8.180 0.291 0.000 0.494 26 L N -2.090 118.751 121.223 -0.637 0.000 1.989 26 L HA -0.558 2.939 4.340 -1.405 0.000 0.211 26 L C 2.773 179.385 176.870 -0.429 0.000 1.071 26 L CA 3.078 57.412 54.840 -0.843 0.000 0.749 26 L CB -0.318 41.410 42.059 -0.551 0.000 0.890 26 L HN -0.091 7.926 8.230 -0.238 0.070 0.431 27 L N -2.059 119.033 121.223 -0.219 0.000 2.021 27 L HA -0.478 3.784 4.340 -0.129 0.000 0.215 27 L C 2.549 179.345 176.870 -0.124 0.000 1.074 27 L CA 2.886 57.647 54.840 -0.131 0.000 0.760 27 L CB -0.976 41.046 42.059 -0.062 0.000 0.889 27 L HN 0.240 8.370 8.230 -0.165 0.000 0.433 28 A N -1.272 121.484 122.820 -0.106 0.000 1.908 28 A HA -0.287 4.008 4.320 -0.041 0.000 0.218 28 A C 1.424 178.951 177.584 -0.096 0.000 1.181 28 A CA 2.749 54.748 52.037 -0.063 0.000 0.627 28 A CB -0.419 18.582 19.000 0.002 0.000 0.818 28 A HN 0.136 8.229 8.150 -0.095 0.000 0.445 29 Q N -5.205 114.478 119.800 -0.195 0.000 2.211 29 Q HA 0.175 4.458 4.340 -0.095 0.000 0.231 29 Q C 0.409 176.283 176.000 -0.209 0.000 0.865 29 Q CA -0.712 54.984 55.803 -0.179 0.000 0.997 29 Q CB -0.741 27.896 28.738 -0.169 0.000 1.101 29 Q HN -0.471 7.514 8.270 -0.320 0.093 0.468 30 K N -0.362 119.923 120.400 -0.190 0.000 2.005 30 K HA -0.080 4.134 4.320 -0.177 0.000 0.206 30 K C 0.598 177.135 176.600 -0.105 0.000 1.044 30 K CA 1.914 58.108 56.287 -0.155 0.000 0.942 30 K CB 0.520 32.941 32.500 -0.130 0.000 0.727 30 K HN -0.377 7.608 8.250 -0.173 0.161 0.439 31 G N -3.151 105.597 108.800 -0.086 0.000 4.309 31 G HA2 -0.041 3.877 3.960 -0.070 0.000 0.201 31 G HA3 -0.041 3.876 3.960 -0.071 0.000 0.201 31 G C -1.339 173.520 174.900 -0.069 0.000 1.024 31 G CA 0.052 45.108 45.100 -0.073 0.000 1.007 31 G HN -0.207 8.031 8.290 -0.087 0.000 0.348 32 K N 0.056 120.418 120.400 -0.064 0.000 4.854 32 K HA -0.134 4.158 4.320 -0.046 0.000 0.338 32 K C -1.377 175.177 176.600 -0.077 0.000 1.013 32 K CA 0.268 56.521 56.287 -0.057 0.000 1.072 32 K CB -0.591 31.883 32.500 -0.045 0.000 1.642 32 K HN -0.100 8.113 8.250 -0.061 0.000 0.426 33 K N 0.522 120.859 120.400 -0.105 0.000 3.365 33 K HA 0.066 4.421 4.320 -0.149 -0.124 0.187 33 K C -1.127 175.328 176.600 -0.241 0.000 1.062 33 K CA -0.692 55.495 56.287 -0.166 0.000 0.882 33 K CB 0.025 32.414 32.500 -0.186 0.000 0.750 33 K HN -0.107 8.086 8.250 -0.095 0.000 0.479 34 N N 2.685 121.294 118.700 -0.151 0.000 2.671 34 N HA -0.102 4.441 4.740 -0.329 0.000 0.274 34 N C -1.352 174.066 175.510 -0.155 0.000 1.188 34 N CA 0.266 53.219 53.050 -0.161 0.000 1.065 34 N CB -0.092 38.420 38.487 0.042 0.000 1.415 34 N HN 0.110 8.443 8.380 -0.079 0.000 0.511 35 D N 4.171 124.331 120.400 -0.400 0.000 2.739 35 D HA 0.286 5.040 4.640 0.191 0.000 0.335 35 D C -1.030 175.123 176.300 -0.246 0.000 1.216 35 D CA -1.029 52.818 54.000 -0.256 0.000 0.808 35 D CB 0.285 40.745 40.800 -0.567 0.000 1.121 35 D HN -0.392 7.554 8.370 -0.673 0.020 0.499 36 W N 1.871 123.233 121.300 0.103 0.000 2.518 36 W HA -0.237 4.443 4.660 0.033 0.000 0.439 36 W C 0.144 176.727 176.519 0.107 0.000 1.075 36 W CA 0.383 57.770 57.345 0.070 0.000 1.646 36 W CB -0.711 28.779 29.460 0.049 0.000 1.721 36 W HN -0.378 7.864 8.180 0.103 0.000 0.386 37 K N 2.131 122.657 120.400 0.209 0.000 4.361 37 K HA -0.402 3.980 4.320 0.103 0.000 0.294 37 K C -0.549 176.192 176.600 0.236 0.000 0.970 37 K CA 0.411 56.803 56.287 0.175 0.000 0.913 37 K CB -1.579 31.022 32.500 0.168 0.000 1.583 37 K HN 0.231 8.530 8.250 0.082 0.000 0.438 38 H N -0.364 118.723 119.070 0.028 0.000 2.518 38 H HA -0.246 4.329 4.556 0.032 0.000 0.289 38 H C 0.146 175.486 175.328 0.020 0.000 1.051 38 H CA 0.991 57.052 56.048 0.021 0.000 1.280 38 H CB 0.277 30.040 29.762 0.001 0.000 1.380 38 H HN 0.137 8.510 8.280 0.156 0.000 0.566 39 N N -2.349 116.431 118.700 0.132 0.000 2.411 39 N HA -0.307 4.470 4.740 0.061 0.000 0.286 39 N C -1.275 174.275 175.510 0.067 0.000 1.382 39 N CA 0.139 53.236 53.050 0.077 0.000 0.630 39 N CB -0.527 37.996 38.487 0.061 0.000 0.904 39 N HN -0.289 8.138 8.380 0.120 0.025 0.516 40 I N -1.768 118.831 120.570 0.048 0.000 7.141 40 I HA -0.262 3.923 4.170 0.024 0.000 0.126 40 I C -0.034 176.115 176.117 0.054 0.000 1.833 40 I CA 0.506 61.828 61.300 0.037 0.000 2.047 40 I CB -0.829 37.188 38.000 0.028 0.000 3.597 40 I HN 0.000 8.234 8.210 0.040 0.000 0.172 41 T N 1.508 116.093 114.554 0.051 0.000 2.788 41 T HA -0.185 4.262 4.350 0.162 0.000 0.333 41 T C -0.142 174.591 174.700 0.054 0.000 1.090 41 T CA 0.511 62.654 62.100 0.071 0.000 1.094 41 T CB 0.663 69.523 68.868 -0.013 0.000 0.999 41 T HN -0.148 8.108 8.240 0.026 0.000 0.549 42 Q N 0.000 119.842 119.800 0.070 0.000 2.315 42 Q HA 0.000 4.356 4.340 0.026 0.000 0.214 42 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 42 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 42 Q HN 0.000 8.340 8.270 0.117 0.000 0.481