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 2hyn_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEKVQYLTRS AIRRASTIEM PQQARQKLQN LFINFCLILI CLLLICIIVM DATA SEQUENCE LL 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 M HA 0.000 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 E N -3.237 116.986 120.200 0.037 0.000 4.795 2 E HA -0.454 3.941 4.350 0.074 0.000 0.162 2 E C 1.410 178.058 176.600 0.080 0.000 1.142 2 E CA 2.547 58.981 56.400 0.057 0.000 2.419 2 E CB -1.111 28.610 29.700 0.034 0.000 1.740 2 E HN 0.254 8.637 8.360 0.037 0.000 0.493 3 K N -0.475 119.951 120.400 0.042 0.000 2.057 3 K HA -0.191 4.142 4.320 0.022 0.000 0.206 3 K C 2.008 178.657 176.600 0.082 0.000 1.050 3 K CA 2.699 59.010 56.287 0.040 0.000 0.935 3 K CB -0.159 32.344 32.500 0.006 0.000 0.715 3 K HN -0.296 7.854 8.250 0.025 0.114 0.439 4 V N 0.683 120.634 119.914 0.062 0.000 2.283 4 V HA -0.282 3.871 4.120 0.054 0.000 0.243 4 V C 1.642 177.777 176.094 0.069 0.000 1.039 4 V CA 3.895 66.228 62.300 0.056 0.000 1.016 4 V CB -0.757 31.087 31.823 0.034 0.000 0.650 4 V HN -0.257 7.962 8.190 0.047 0.000 0.449 5 Q N -2.490 117.351 119.800 0.068 0.000 2.197 5 Q HA -0.317 4.041 4.340 0.029 0.000 0.207 5 Q C 2.546 178.585 176.000 0.066 0.000 0.984 5 Q CA 2.958 58.793 55.803 0.055 0.000 0.869 5 Q CB -1.047 27.721 28.738 0.051 0.000 0.906 5 Q HN 0.493 8.800 8.270 0.063 0.000 0.426 6 Y N 1.014 121.313 120.300 -0.001 0.000 2.243 6 Y HA -0.306 4.244 4.550 -0.001 0.000 0.293 6 Y C 1.702 177.601 175.900 -0.001 0.000 1.124 6 Y CA 3.803 61.903 58.100 -0.001 0.000 1.159 6 Y CB 0.268 38.728 38.460 -0.001 0.000 1.008 6 Y HN -0.487 7.812 8.280 0.225 0.116 0.527 7 L N -1.750 119.586 121.223 0.189 0.000 2.023 7 L HA -0.411 4.016 4.340 0.146 0.000 0.205 7 L C 2.208 179.099 176.870 0.036 0.000 1.073 7 L CA 3.355 58.262 54.840 0.113 0.000 0.745 7 L CB -0.138 41.974 42.059 0.089 0.000 0.900 7 L HN -0.411 7.848 8.230 0.191 0.086 0.435 8 T N -1.253 113.315 114.554 0.024 0.000 2.746 8 T HA -0.394 3.958 4.350 0.003 0.000 0.267 8 T C 1.854 176.539 174.700 -0.026 0.000 1.039 8 T CA 4.236 66.336 62.100 0.001 0.000 1.142 8 T CB -0.222 68.648 68.868 0.004 0.000 0.866 8 T HN 0.288 8.552 8.240 0.040 0.000 0.444 9 R N -0.033 120.435 120.500 -0.053 0.000 2.092 9 R HA -0.261 4.038 4.340 -0.069 0.000 0.231 9 R C 2.264 178.494 176.300 -0.117 0.000 1.119 9 R CA 3.664 59.707 56.100 -0.095 0.000 0.970 9 R CB -0.218 29.996 30.300 -0.143 0.000 0.864 9 R HN -0.521 7.724 8.270 -0.042 0.000 0.440 10 S N -0.418 115.204 115.700 -0.129 0.000 2.382 10 S HA -0.295 4.089 4.470 -0.144 0.000 0.228 10 S C 1.666 176.236 174.600 -0.050 0.000 1.027 10 S CA 3.667 61.804 58.200 -0.105 0.000 0.991 10 S CB -0.333 62.834 63.200 -0.056 0.000 0.823 10 S HN -0.417 7.719 8.310 -0.118 0.104 0.469 11 A N 2.046 124.847 122.820 -0.032 0.000 1.840 11 A HA -0.198 4.114 4.320 -0.014 0.000 0.214 11 A C 1.641 179.210 177.584 -0.025 0.000 1.198 11 A CA 2.937 54.962 52.037 -0.019 0.000 0.608 11 A CB -0.676 18.318 19.000 -0.009 0.000 0.839 11 A HN -0.508 7.518 8.150 -0.029 0.106 0.443 12 I N -2.475 118.078 120.570 -0.029 0.000 2.399 12 I HA -0.556 3.601 4.170 -0.022 0.000 0.254 12 I C 1.153 177.251 176.117 -0.033 0.000 1.146 12 I CA 3.639 64.922 61.300 -0.028 0.000 1.412 12 I CB -0.384 37.598 38.000 -0.030 0.000 1.076 12 I HN -0.362 7.829 8.210 -0.030 0.000 0.432 13 R N -2.831 117.643 120.500 -0.043 0.000 2.075 13 R HA -0.205 4.111 4.340 -0.040 0.000 0.226 13 R C 2.342 178.623 176.300 -0.033 0.000 1.114 13 R CA 2.993 59.066 56.100 -0.044 0.000 0.972 13 R CB 0.402 30.665 30.300 -0.063 0.000 0.869 13 R HN -0.454 7.755 8.270 -0.051 0.031 0.437 14 R N -2.025 118.458 120.500 -0.029 0.000 2.276 14 R HA 0.018 4.347 4.340 -0.020 0.000 0.196 14 R C 1.101 177.391 176.300 -0.017 0.000 0.961 14 R CA 1.917 58.005 56.100 -0.020 0.000 1.024 14 R CB -0.221 30.069 30.300 -0.016 0.000 0.940 14 R HN -0.508 7.659 8.270 -0.032 0.084 0.480 15 A N -0.234 122.575 122.820 -0.018 0.000 2.387 15 A HA 0.366 4.677 4.320 -0.015 0.000 0.234 15 A C -0.374 177.201 177.584 -0.016 0.000 1.253 15 A CA -0.602 51.425 52.037 -0.016 0.000 0.894 15 A CB 0.236 19.227 19.000 -0.015 0.000 0.963 15 A HN 0.303 8.295 8.150 -0.021 0.146 0.508 16 S N -1.435 114.254 115.700 -0.018 0.000 2.507 16 S HA -0.162 4.299 4.470 -0.016 0.000 0.235 16 S C 0.532 175.123 174.600 -0.015 0.000 0.988 16 S CA 2.340 60.530 58.200 -0.017 0.000 0.944 16 S CB -0.119 63.070 63.200 -0.018 0.000 0.762 16 S HN -0.305 7.923 8.310 -0.019 0.070 0.526 17 T N -2.336 112.209 114.554 -0.014 0.000 3.264 17 T HA 0.187 4.529 4.350 -0.013 0.000 0.257 17 T C -0.919 173.773 174.700 -0.014 0.000 0.976 17 T CA -0.552 61.540 62.100 -0.014 0.000 0.908 17 T CB -0.118 68.742 68.868 -0.013 0.000 1.082 17 T HN -0.160 8.007 8.240 -0.015 0.064 0.567 18 I N -0.250 120.312 120.570 -0.014 0.000 2.969 18 I HA 0.206 4.366 4.170 -0.016 0.000 0.307 18 I C -1.415 174.694 176.117 -0.014 0.000 1.149 18 I CA -0.953 60.339 61.300 -0.015 0.000 1.008 18 I CB 2.718 40.709 38.000 -0.015 0.000 1.232 18 I HN -0.804 7.308 8.210 -0.014 0.089 0.435 19 E N 3.538 123.730 120.200 -0.014 0.000 3.352 19 E HA 0.286 4.629 4.350 -0.012 0.000 0.254 19 E C -1.573 175.020 176.600 -0.013 0.000 1.229 19 E CA -0.235 56.157 56.400 -0.013 0.000 0.949 19 E CB 0.200 29.893 29.700 -0.012 0.000 1.373 19 E HN 0.232 8.583 8.360 -0.016 0.000 0.392 20 M N 1.412 121.005 119.600 -0.013 0.000 2.520 20 M HA 0.395 4.868 4.480 -0.012 0.000 0.283 20 M C -1.781 174.513 176.300 -0.010 0.000 1.237 20 M CA -1.835 53.458 55.300 -0.012 0.000 0.885 20 M CB 2.359 34.950 32.600 -0.014 0.000 1.727 20 M HN -0.556 7.727 8.290 -0.012 0.000 0.468 21 P HA 0.239 4.654 4.420 -0.007 0.000 0.259 21 P C -0.992 176.305 177.300 -0.006 0.000 1.480 21 P CA 0.056 63.151 63.100 -0.007 0.000 0.842 21 P CB -0.190 31.506 31.700 -0.007 0.000 1.513 22 Q N -4.536 115.260 119.800 -0.007 0.000 1.920 22 Q HA -0.613 3.723 4.340 -0.007 0.000 0.176 22 Q C 1.664 177.662 176.000 -0.004 0.000 2.930 22 Q CA 3.617 59.416 55.803 -0.005 0.000 0.210 22 Q CB -1.963 26.773 28.738 -0.004 0.000 0.279 22 Q HN -0.543 7.597 8.270 -0.008 0.125 0.368 23 Q N -0.510 119.288 119.800 -0.002 0.000 2.197 23 Q HA -0.393 4.063 4.340 0.002 -0.114 0.211 23 Q C 2.244 178.244 176.000 0.000 0.000 0.993 23 Q CA 3.386 59.189 55.803 -0.000 0.000 0.883 23 Q CB -0.410 28.328 28.738 -0.000 0.000 0.916 23 Q HN 0.115 8.338 8.270 -0.003 0.045 0.418 24 A N -1.428 121.390 122.820 -0.003 0.000 1.877 24 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 24 A C 2.146 179.727 177.584 -0.004 0.000 1.186 24 A CA 2.826 54.860 52.037 -0.004 0.000 0.620 24 A CB -1.017 17.978 19.000 -0.008 0.000 0.822 24 A HN 0.335 8.465 8.150 -0.005 0.017 0.443 25 R N -0.950 119.545 120.500 -0.007 0.000 2.080 25 R HA -0.415 3.914 4.340 -0.019 0.000 0.236 25 R C 2.458 178.756 176.300 -0.003 0.000 1.137 25 R CA 3.633 59.726 56.100 -0.011 0.000 0.943 25 R CB -0.177 30.116 30.300 -0.013 0.000 0.846 25 R HN -0.225 7.956 8.270 -0.008 0.084 0.431 26 Q N -1.477 118.324 119.800 0.002 0.000 1.993 26 Q HA -0.303 4.043 4.340 0.009 0.000 0.202 26 Q C 2.613 178.625 176.000 0.020 0.000 0.984 26 Q CA 3.395 59.204 55.803 0.010 0.000 0.837 26 Q CB -0.340 28.403 28.738 0.009 0.000 0.902 26 Q HN -0.468 7.802 8.270 0.001 0.000 0.423 27 K N 0.277 120.688 120.400 0.019 0.000 2.103 27 K HA -0.342 3.996 4.320 0.030 0.000 0.207 27 K C 2.704 179.331 176.600 0.044 0.000 1.048 27 K CA 3.297 59.599 56.287 0.026 0.000 0.930 27 K CB -0.210 32.300 32.500 0.016 0.000 0.716 27 K HN -0.244 8.013 8.250 0.012 0.000 0.444 28 L N -0.510 120.736 121.223 0.038 0.000 1.994 28 L HA -0.459 3.931 4.340 0.083 0.000 0.208 28 L C 2.159 179.093 176.870 0.107 0.000 1.071 28 L CA 3.303 58.180 54.840 0.062 0.000 0.745 28 L CB -0.355 41.714 42.059 0.015 0.000 0.892 28 L HN 0.401 8.523 8.230 0.021 0.120 0.431 29 Q N -1.647 118.185 119.800 0.052 0.000 2.045 29 Q HA -0.424 3.934 4.340 0.029 0.000 0.206 29 Q C 2.895 178.972 176.000 0.129 0.000 0.991 29 Q CA 3.210 59.049 55.803 0.060 0.000 0.851 29 Q CB -0.582 28.169 28.738 0.022 0.000 0.911 29 Q HN -0.342 7.942 8.270 0.023 0.000 0.418 30 N N -0.116 118.643 118.700 0.098 0.000 2.051 30 N HA -0.235 4.562 4.740 0.095 0.000 0.192 30 N C 2.416 178.000 175.510 0.123 0.000 1.049 30 N CA 3.336 56.444 53.050 0.096 0.000 0.845 30 N CB 0.089 38.613 38.487 0.061 0.000 1.031 30 N HN -0.621 7.802 8.380 0.071 0.000 0.425 31 L N -0.566 120.725 121.223 0.113 0.000 2.081 31 L HA -0.420 3.974 4.340 0.090 0.000 0.212 31 L C 2.042 179.014 176.870 0.171 0.000 1.080 31 L CA 3.024 57.930 54.840 0.110 0.000 0.754 31 L CB -0.353 41.747 42.059 0.069 0.000 0.893 31 L HN 0.031 8.316 8.230 0.092 0.000 0.433 32 F N 0.250 120.245 119.950 0.074 0.000 2.075 32 F HA -0.452 4.182 4.527 0.178 0.000 0.297 32 F C 1.461 177.358 175.800 0.160 0.000 1.113 32 F CA 4.236 62.314 58.000 0.131 0.000 1.218 32 F CB 0.148 39.197 39.000 0.081 0.000 0.984 32 F HN 0.278 8.637 8.300 0.309 0.126 0.472 33 I N -1.156 119.620 120.570 0.344 0.000 2.113 33 I HA -0.773 3.539 4.170 0.236 0.000 0.242 33 I C 1.791 177.931 176.117 0.038 0.000 1.064 33 I CA 4.634 66.048 61.300 0.190 0.000 1.320 33 I CB -0.528 37.571 38.000 0.165 0.000 1.028 33 I HN -0.485 7.969 8.210 0.406 0.000 0.406 34 N N -0.741 117.994 118.700 0.059 0.000 2.069 34 N HA -0.383 4.362 4.740 0.008 0.000 0.191 34 N C 2.174 177.682 175.510 -0.003 0.000 1.031 34 N CA 3.460 56.528 53.050 0.029 0.000 0.852 34 N CB 0.108 38.627 38.487 0.055 0.000 1.018 34 N HN -0.651 7.788 8.380 0.097 0.000 0.423 35 F N 1.398 121.262 119.950 -0.143 0.000 2.171 35 F HA -0.296 4.154 4.527 -0.128 0.000 0.300 35 F C 1.746 177.386 175.800 -0.267 0.000 1.090 35 F CA 3.210 61.093 58.000 -0.195 0.000 1.293 35 F CB -0.022 38.844 39.000 -0.223 0.000 1.013 35 F HN 0.105 8.323 8.300 0.148 0.171 0.486 36 C N 0.148 119.177 119.300 -0.452 0.000 2.432 36 C HA -0.440 3.629 4.460 -0.651 0.000 0.277 36 C C 1.538 176.321 174.990 -0.344 0.000 1.249 36 C CA 4.029 62.746 59.018 -0.502 0.000 1.725 36 C CB 0.023 27.537 27.740 -0.378 0.000 2.028 36 C HN 0.669 8.502 8.230 -0.321 0.205 0.477 37 L N 0.349 121.441 121.223 -0.219 0.000 2.012 37 L HA -0.493 3.772 4.340 -0.126 0.000 0.210 37 L C 2.717 179.473 176.870 -0.190 0.000 1.073 37 L CA 2.965 57.714 54.840 -0.152 0.000 0.748 37 L CB -0.644 41.363 42.059 -0.087 0.000 0.891 37 L HN -0.470 7.653 8.230 -0.178 0.000 0.431 38 I N -1.407 119.024 120.570 -0.232 0.000 2.208 38 I HA -0.486 3.592 4.170 -0.153 0.000 0.245 38 I C 2.353 178.283 176.117 -0.311 0.000 1.097 38 I CA 4.121 65.281 61.300 -0.233 0.000 1.363 38 I CB 0.104 37.977 38.000 -0.212 0.000 1.051 38 I HN -0.534 7.540 8.210 -0.227 0.000 0.413 39 L N -0.014 120.902 121.223 -0.512 0.000 2.017 39 L HA -0.414 3.663 4.340 -0.439 0.000 0.208 39 L C 1.793 178.506 176.870 -0.261 0.000 1.073 39 L CA 3.903 58.452 54.840 -0.484 0.000 0.745 39 L CB 0.049 41.692 42.059 -0.693 0.000 0.894 39 L HN -0.095 7.551 8.230 -0.651 0.193 0.432 40 I N -1.405 119.034 120.570 -0.219 0.000 2.335 40 I HA -0.572 3.530 4.170 -0.113 0.000 0.251 40 I C 1.603 177.656 176.117 -0.106 0.000 1.129 40 I CA 4.129 65.350 61.300 -0.132 0.000 1.402 40 I CB -0.522 37.416 38.000 -0.103 0.000 1.069 40 I HN 0.403 8.458 8.210 -0.258 0.000 0.424 41 C N 0.027 119.256 119.300 -0.118 0.000 2.504 41 C HA -0.377 4.041 4.460 -0.069 0.000 0.285 41 C C 1.977 176.921 174.990 -0.077 0.000 1.225 41 C CA 3.987 62.953 59.018 -0.088 0.000 1.755 41 C CB -1.782 25.905 27.740 -0.089 0.000 2.065 41 C HN -0.406 7.610 8.230 -0.151 0.124 0.452 42 L N -1.459 119.710 121.223 -0.090 0.000 2.189 42 L HA -0.418 3.890 4.340 -0.054 0.000 0.214 42 L C 2.306 179.140 176.870 -0.059 0.000 1.097 42 L CA 3.595 58.393 54.840 -0.070 0.000 0.764 42 L CB -0.441 41.572 42.059 -0.076 0.000 0.900 42 L HN -0.577 7.584 8.230 -0.115 0.000 0.436 43 L N -1.401 119.779 121.223 -0.071 0.000 1.961 43 L HA -0.456 3.857 4.340 -0.046 0.000 0.210 43 L C 1.909 178.755 176.870 -0.040 0.000 1.072 43 L CA 3.458 58.265 54.840 -0.054 0.000 0.749 43 L CB -0.404 41.619 42.059 -0.061 0.000 0.889 43 L HN -0.352 7.706 8.230 -0.093 0.116 0.432 44 L N -2.107 119.091 121.223 -0.042 0.000 2.081 44 L HA -0.470 3.854 4.340 -0.027 0.000 0.212 44 L C 2.382 179.236 176.870 -0.027 0.000 1.080 44 L CA 3.155 57.976 54.840 -0.031 0.000 0.754 44 L CB -0.458 41.582 42.059 -0.032 0.000 0.893 44 L HN -0.430 7.769 8.230 -0.051 0.000 0.433 45 I N -1.299 119.253 120.570 -0.030 0.000 2.179 45 I HA -0.544 3.613 4.170 -0.022 0.000 0.242 45 I C 1.670 177.775 176.117 -0.020 0.000 1.088 45 I CA 4.224 65.509 61.300 -0.025 0.000 1.357 45 I CB -0.392 37.592 38.000 -0.027 0.000 1.051 45 I HN -0.423 7.750 8.210 -0.037 0.014 0.409 46 C N -0.758 118.529 119.300 -0.022 0.000 2.413 46 C HA -0.471 3.980 4.460 -0.015 0.000 0.276 46 C C 1.945 176.927 174.990 -0.014 0.000 1.236 46 C CA 5.923 64.931 59.018 -0.017 0.000 1.735 46 C CB -0.697 27.032 27.740 -0.018 0.000 2.031 46 C HN -0.402 7.730 8.230 -0.027 0.082 0.474 47 I N -0.195 120.366 120.570 -0.015 0.000 2.151 47 I HA -0.656 3.508 4.170 -0.010 0.000 0.243 47 I C 1.892 178.003 176.117 -0.011 0.000 1.080 47 I CA 4.418 65.711 61.300 -0.012 0.000 1.339 47 I CB -0.281 37.712 38.000 -0.013 0.000 1.039 47 I HN -0.424 7.774 8.210 -0.019 0.000 0.409 48 I N -0.782 119.780 120.570 -0.012 0.000 2.163 48 I HA -0.557 3.607 4.170 -0.009 0.000 0.243 48 I C 1.842 177.953 176.117 -0.009 0.000 1.085 48 I CA 4.356 65.649 61.300 -0.010 0.000 1.347 48 I CB -0.324 37.669 38.000 -0.012 0.000 1.044 48 I HN -0.521 7.680 8.210 -0.014 0.000 0.408 49 V N -0.259 119.649 119.914 -0.010 0.000 2.453 49 V HA -0.492 3.624 4.120 -0.008 0.000 0.252 49 V C 1.729 177.819 176.094 -0.006 0.000 1.068 49 V CA 4.196 66.491 62.300 -0.008 0.000 1.070 49 V CB -0.383 31.436 31.823 -0.008 0.000 0.664 49 V HN -0.191 7.992 8.190 -0.011 0.000 0.461 50 M N -2.621 116.975 119.600 -0.007 0.000 2.236 50 M HA -0.255 4.222 4.480 -0.004 0.000 0.266 50 M C 1.869 178.166 176.300 -0.005 0.000 1.070 50 M CA 2.351 57.648 55.300 -0.005 0.000 1.137 50 M CB -0.043 32.554 32.600 -0.005 0.000 1.378 50 M HN -0.521 7.632 8.290 -0.008 0.132 0.426 51 L N -2.176 119.044 121.223 -0.005 0.000 2.083 51 L HA -0.248 4.089 4.340 -0.004 0.000 0.209 51 L C 1.193 178.061 176.870 -0.004 0.000 1.083 51 L CA 1.630 56.467 54.840 -0.005 0.000 0.752 51 L CB 0.150 42.206 42.059 -0.005 0.000 0.899 51 L HN -0.683 7.450 8.230 -0.006 0.092 0.433 52 L N 0.000 121.220 121.223 -0.005 0.000 2.949 52 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 52 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 52 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 52 L HN 0.000 8.211 8.230 -0.005 0.015 0.502