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_B 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 -3.238 116.985 120.200 0.037 0.000 4.795 2 E HA -0.454 3.941 4.350 0.074 0.000 0.162 2 E C 1.409 178.057 176.600 0.080 0.000 1.142 2 E CA 2.546 58.981 56.400 0.057 0.000 2.419 2 E CB -1.112 28.608 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 -0.472 119.953 120.400 0.042 0.000 2.057 3 K HA -0.191 4.142 4.320 0.022 0.000 0.206 3 K C 2.009 178.658 176.600 0.082 0.000 1.050 3 K CA 2.700 59.010 56.287 0.040 0.000 0.935 3 K CB -0.160 32.344 32.500 0.006 0.000 0.715 3 K HN -0.297 7.854 8.250 0.024 0.114 0.439 4 V N 0.681 120.632 119.914 0.062 0.000 2.283 4 V HA -0.281 3.872 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 3.892 66.226 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 -2.483 117.358 119.800 0.068 0.000 2.197 5 Q HA -0.317 4.040 4.340 0.029 0.000 0.207 5 Q C 2.546 178.586 176.000 0.066 0.000 0.984 5 Q CA 2.960 58.796 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 1.009 121.308 120.300 -0.001 0.000 2.243 6 Y HA -0.306 4.243 4.550 -0.001 0.000 0.293 6 Y C 1.705 177.604 175.900 -0.001 0.000 1.124 6 Y CA 3.805 61.904 58.100 -0.001 0.000 1.159 6 Y CB 0.268 38.727 38.460 -0.001 0.000 1.008 6 Y HN -0.488 7.811 8.280 0.225 0.116 0.527 7 L N -1.754 119.583 121.223 0.189 0.000 2.023 7 L HA -0.411 4.016 4.340 0.146 0.000 0.205 7 L C 2.209 179.100 176.870 0.036 0.000 1.073 7 L CA 3.355 58.263 54.840 0.113 0.000 0.745 7 L CB -0.139 41.973 42.059 0.089 0.000 0.900 7 L HN -0.410 7.848 8.230 0.191 0.086 0.435 8 T N -1.252 113.316 114.554 0.024 0.000 2.746 8 T HA -0.394 3.958 4.350 0.003 0.000 0.267 8 T C 1.854 176.538 174.700 -0.027 0.000 1.039 8 T CA 4.236 66.337 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 0.290 8.553 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 -0.260 4.038 4.340 -0.069 0.000 0.231 9 R C 2.265 178.495 176.300 -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 -0.416 115.206 115.700 -0.129 0.000 2.382 10 S HA -0.295 4.088 4.470 -0.144 0.000 0.228 10 S C 1.664 176.233 174.600 -0.050 0.000 1.027 10 S CA 3.666 61.803 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 -0.416 7.720 8.310 -0.118 0.104 0.469 11 A N 2.043 124.844 122.820 -0.032 0.000 1.840 11 A HA -0.197 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 2.936 54.962 52.037 -0.019 0.000 0.608 11 A CB -0.676 18.319 19.000 -0.009 0.000 0.839 11 A HN -0.508 7.518 8.150 -0.030 0.106 0.443 12 I N -2.472 118.080 120.570 -0.029 0.000 2.399 12 I HA -0.556 3.601 4.170 -0.022 0.000 0.254 12 I C 1.152 177.249 176.117 -0.033 0.000 1.146 12 I CA 3.641 64.924 61.300 -0.028 0.000 1.412 12 I CB -0.383 37.599 38.000 -0.030 0.000 1.076 12 I HN -0.361 7.831 8.210 -0.030 0.000 0.432 13 R N -2.834 117.640 120.500 -0.043 0.000 2.075 13 R HA -0.206 4.110 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 59.067 56.100 -0.044 0.000 0.972 13 R CB 0.401 30.663 30.300 -0.063 0.000 0.869 13 R HN -0.455 7.754 8.270 -0.051 0.031 0.437 14 R N -2.032 118.451 120.500 -0.029 0.000 2.276 14 R HA 0.019 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 30.070 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 -0.238 122.571 122.820 -0.018 0.000 2.387 15 A HA 0.365 4.676 4.320 -0.015 0.000 0.234 15 A C -0.369 177.206 177.584 -0.016 0.000 1.253 15 A CA -0.598 51.430 52.037 -0.016 0.000 0.894 15 A CB 0.240 19.231 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 -1.429 114.260 115.700 -0.018 0.000 2.507 16 S HA -0.162 4.298 4.470 -0.016 0.000 0.235 16 S C 0.533 175.124 174.600 -0.015 0.000 0.988 16 S CA 2.343 60.533 58.200 -0.017 0.000 0.944 16 S CB -0.121 63.068 63.200 -0.018 0.000 0.762 16 S HN -0.305 7.924 8.310 -0.019 0.070 0.526 17 T N -2.344 112.202 114.554 -0.014 0.000 3.264 17 T HA 0.187 4.529 4.350 -0.013 0.000 0.257 17 T C -0.919 173.772 174.700 -0.014 0.000 0.976 17 T CA -0.553 61.539 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 -0.159 8.007 8.240 -0.015 0.065 0.567 18 I N -0.253 120.308 120.570 -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 60.338 61.300 -0.015 0.000 1.008 18 I CB 2.717 40.708 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 3.535 123.727 120.200 -0.014 0.000 3.352 19 E HA 0.286 4.629 4.350 -0.012 0.000 0.254 19 E C -1.573 175.019 176.600 -0.013 0.000 1.229 19 E CA -0.235 56.157 56.400 -0.013 0.000 0.949 19 E CB 0.201 29.894 29.700 -0.012 0.000 1.373 19 E HN 0.233 8.583 8.360 -0.016 0.000 0.392 20 M N 1.416 121.009 119.600 -0.013 0.000 2.520 20 M HA 0.395 4.868 4.480 -0.012 0.000 0.283 20 M C -1.784 174.510 176.300 -0.010 0.000 1.237 20 M CA -1.835 53.458 55.300 -0.012 0.000 0.885 20 M CB 2.364 34.956 32.600 -0.014 0.000 1.727 20 M HN -0.555 7.727 8.290 -0.012 0.000 0.468 21 P HA 0.240 4.656 4.420 -0.007 0.000 0.259 21 P C -0.993 176.303 177.300 -0.006 0.000 1.480 21 P CA 0.048 63.144 63.100 -0.007 0.000 0.842 21 P CB -0.195 31.501 31.700 -0.007 0.000 1.513 22 Q N -4.525 115.271 119.800 -0.007 0.000 1.920 22 Q HA -0.613 3.723 4.340 -0.007 0.000 0.176 22 Q C 1.662 177.660 176.000 -0.004 0.000 2.930 22 Q CA 3.615 59.415 55.803 -0.005 0.000 0.210 22 Q CB -1.966 26.769 28.738 -0.004 0.000 0.279 22 Q HN -0.542 7.598 8.270 -0.008 0.125 0.368 23 Q N -0.507 119.292 119.800 -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 3.385 59.188 55.803 -0.000 0.000 0.883 23 Q CB -0.411 28.327 28.738 -0.000 0.000 0.916 23 Q HN 0.112 8.335 8.270 -0.003 0.045 0.418 24 A N -1.426 121.392 122.820 -0.003 0.000 1.877 24 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 24 A C 2.147 179.728 177.584 -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 -0.009 0.000 0.822 24 A HN 0.335 8.465 8.150 -0.005 0.017 0.443 25 R N -0.950 119.546 120.500 -0.008 0.000 2.080 25 R HA -0.415 3.913 4.340 -0.019 0.000 0.236 25 R C 2.459 178.757 176.300 -0.003 0.000 1.137 25 R CA 3.634 59.727 56.100 -0.011 0.000 0.943 25 R CB -0.177 30.115 30.300 -0.013 0.000 0.846 25 R HN -0.226 7.955 8.270 -0.008 0.084 0.431 26 Q N -1.484 118.318 119.800 0.002 0.000 1.993 26 Q HA -0.302 4.043 4.340 0.009 0.000 0.202 26 Q C 2.612 178.624 176.000 0.020 0.000 0.984 26 Q CA 3.394 59.203 55.803 0.010 0.000 0.837 26 Q CB -0.339 28.405 28.738 0.009 0.000 0.902 26 Q HN -0.468 7.803 8.270 0.001 0.000 0.423 27 K N 0.281 120.692 120.400 0.018 0.000 2.103 27 K HA -0.342 3.995 4.320 0.030 0.000 0.207 27 K C 2.706 179.332 176.600 0.044 0.000 1.048 27 K CA 3.299 59.602 56.287 0.026 0.000 0.930 27 K CB -0.210 32.299 32.500 0.016 0.000 0.716 27 K HN -0.243 8.014 8.250 0.012 0.000 0.444 28 L N -0.517 120.729 121.223 0.038 0.000 1.994 28 L HA -0.459 3.931 4.340 0.083 0.000 0.208 28 L C 2.161 179.095 176.870 0.107 0.000 1.071 28 L CA 3.300 58.177 54.840 0.062 0.000 0.745 28 L CB -0.355 41.713 42.059 0.015 0.000 0.892 28 L HN 0.400 8.522 8.230 0.021 0.120 0.431 29 Q N -1.646 118.186 119.800 0.052 0.000 2.045 29 Q HA -0.423 3.934 4.340 0.029 0.000 0.206 29 Q C 2.894 178.972 176.000 0.129 0.000 0.991 29 Q CA 3.209 59.048 55.803 0.060 0.000 0.851 29 Q CB -0.581 28.170 28.738 0.022 0.000 0.911 29 Q HN -0.343 7.941 8.270 0.023 0.000 0.418 30 N N -0.112 118.647 118.700 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 3.337 56.445 53.050 0.096 0.000 0.845 30 N CB 0.088 38.612 38.487 0.061 0.000 1.031 30 N HN -0.620 7.803 8.380 0.071 0.000 0.425 31 L N -0.569 120.722 121.223 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 3.023 57.929 54.840 0.110 0.000 0.754 31 L CB -0.352 41.748 42.059 0.069 0.000 0.893 31 L HN 0.028 8.314 8.230 0.092 0.000 0.433 32 F N 0.251 120.245 119.950 0.074 0.000 2.075 32 F HA -0.450 4.183 4.527 0.178 0.000 0.297 32 F C 1.460 177.356 175.800 0.160 0.000 1.113 32 F CA 4.232 62.310 58.000 0.131 0.000 1.218 32 F CB 0.151 39.200 39.000 0.081 0.000 0.984 32 F HN 0.276 8.636 8.300 0.309 0.126 0.472 33 I N -1.141 119.635 120.570 0.344 0.000 2.113 33 I HA -0.773 3.539 4.170 0.236 0.000 0.242 33 I C 1.789 177.929 176.117 0.038 0.000 1.064 33 I CA 4.637 66.051 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 -0.483 7.971 8.210 0.407 0.000 0.406 34 N N -0.742 117.993 118.700 0.059 0.000 2.069 34 N HA -0.384 4.361 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 3.461 56.529 53.050 0.029 0.000 0.852 34 N CB 0.107 38.627 38.487 0.055 0.000 1.018 34 N HN -0.652 7.786 8.380 0.097 0.000 0.423 35 F N 1.393 121.257 119.950 -0.143 0.000 2.171 35 F HA -0.296 4.154 4.527 -0.128 0.000 0.300 35 F C 1.747 177.387 175.800 -0.267 0.000 1.090 35 F CA 3.210 61.094 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 0.106 8.324 8.300 0.148 0.170 0.486 36 C N 0.153 119.182 119.300 -0.452 0.000 2.413 36 C HA -0.441 3.628 4.460 -0.651 0.000 0.276 36 C C 1.538 176.322 174.990 -0.344 0.000 1.236 36 C CA 4.038 62.755 59.018 -0.501 0.000 1.735 36 C CB 0.020 27.534 27.740 -0.378 0.000 2.031 36 C HN 0.670 8.502 8.230 -0.320 0.205 0.474 37 L N 0.338 121.430 121.223 -0.219 0.000 2.012 37 L HA -0.493 3.772 4.340 -0.126 0.000 0.210 37 L C 2.717 179.474 176.870 -0.190 0.000 1.073 37 L CA 2.963 57.712 54.840 -0.152 0.000 0.748 37 L CB -0.643 41.364 42.059 -0.087 0.000 0.891 37 L HN -0.471 7.652 8.230 -0.178 0.000 0.431 38 I N -1.406 119.025 120.570 -0.232 0.000 2.208 38 I HA -0.487 3.591 4.170 -0.153 0.000 0.245 38 I C 2.353 178.284 176.117 -0.310 0.000 1.097 38 I CA 4.125 65.285 61.300 -0.233 0.000 1.363 38 I CB 0.104 37.976 38.000 -0.212 0.000 1.051 38 I HN -0.533 7.541 8.210 -0.227 0.000 0.413 39 L N -0.022 120.894 121.223 -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 3.900 58.450 54.840 -0.484 0.000 0.745 39 L CB 0.050 41.693 42.059 -0.693 0.000 0.894 39 L HN -0.096 7.550 8.230 -0.651 0.193 0.432 40 I N -1.398 119.041 120.570 -0.219 0.000 2.335 40 I HA -0.572 3.530 4.170 -0.113 0.000 0.251 40 I C 1.602 177.656 176.117 -0.106 0.000 1.129 40 I CA 4.131 65.352 61.300 -0.132 0.000 1.402 40 I CB -0.523 37.415 38.000 -0.103 0.000 1.069 40 I HN 0.402 8.457 8.210 -0.258 0.000 0.424 41 C N 0.028 119.258 119.300 -0.118 0.000 2.504 41 C HA -0.378 4.040 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 3.989 62.954 59.018 -0.088 0.000 1.755 41 C CB -1.783 25.903 27.740 -0.089 0.000 2.065 41 C HN -0.405 7.611 8.230 -0.151 0.124 0.452 42 L N -1.461 119.708 121.223 -0.090 0.000 2.189 42 L HA -0.418 3.890 4.340 -0.054 0.000 0.214 42 L C 2.305 179.140 176.870 -0.060 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 -0.578 7.583 8.230 -0.115 0.000 0.436 43 L N -1.399 119.781 121.223 -0.071 0.000 1.961 43 L HA -0.455 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 3.459 58.266 54.840 -0.054 0.000 0.749 43 L CB -0.403 41.619 42.059 -0.061 0.000 0.889 43 L HN -0.351 7.708 8.230 -0.093 0.116 0.432 44 L N -2.105 119.093 121.223 -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 -1.298 119.254 120.570 -0.030 0.000 2.179 45 I HA -0.544 3.613 4.170 -0.022 0.000 0.242 45 I C 1.671 177.776 176.117 -0.020 0.000 1.088 45 I CA 4.226 65.511 61.300 -0.025 0.000 1.357 45 I CB -0.390 37.594 38.000 -0.027 0.000 1.051 45 I HN -0.421 7.752 8.210 -0.037 0.014 0.409 46 C N -0.757 118.530 119.300 -0.022 0.000 2.413 46 C HA -0.471 3.980 4.460 -0.015 0.000 0.276 46 C C 1.946 176.927 174.990 -0.014 0.000 1.236 46 C CA 5.925 64.933 59.018 -0.017 0.000 1.735 46 C CB -0.696 27.034 27.740 -0.018 0.000 2.031 46 C HN -0.400 7.731 8.230 -0.027 0.082 0.474 47 I N -0.188 120.373 120.570 -0.015 0.000 2.151 47 I HA -0.656 3.508 4.170 -0.010 0.000 0.243 47 I C 1.891 178.002 176.117 -0.011 0.000 1.080 47 I CA 4.419 65.711 61.300 -0.012 0.000 1.339 47 I CB -0.281 37.711 38.000 -0.013 0.000 1.039 47 I HN -0.425 7.774 8.210 -0.019 0.000 0.409 48 I N -0.788 119.775 120.570 -0.012 0.000 2.163 48 I HA -0.558 3.607 4.170 -0.009 0.000 0.243 48 I C 1.841 177.953 176.117 -0.009 0.000 1.085 48 I CA 4.355 65.648 61.300 -0.010 0.000 1.347 48 I CB -0.327 37.666 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 -0.262 119.646 119.914 -0.010 0.000 2.453 49 V HA -0.492 3.624 4.120 -0.008 0.000 0.252 49 V C 1.729 177.820 176.094 -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 31.435 31.823 -0.008 0.000 0.664 49 V HN -0.193 7.991 8.190 -0.011 0.000 0.461 50 M N -2.625 116.971 119.600 -0.007 0.000 2.236 50 M HA -0.255 4.222 4.480 -0.004 0.000 0.266 50 M C 1.867 178.164 176.300 -0.005 0.000 1.070 50 M CA 2.351 57.648 55.300 -0.005 0.000 1.137 50 M CB -0.041 32.556 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 -2.180 119.040 121.223 -0.005 0.000 2.083 51 L HA -0.249 4.089 4.340 -0.004 0.000 0.209 51 L C 1.189 178.057 176.870 -0.004 0.000 1.083 51 L CA 1.631 56.468 54.840 -0.005 0.000 0.752 51 L CB 0.153 42.209 42.059 -0.005 0.000 0.899 51 L HN -0.684 7.450 8.230 -0.006 0.093 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