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 1par_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 K N 3.053 123.421 120.400 -0.052 0.000 2.237 2 K HA 0.774 5.096 4.320 0.002 0.000 0.270 2 K C 0.846 177.422 176.600 -0.040 0.000 1.015 2 K CA 0.289 56.553 56.287 -0.038 0.000 0.949 2 K CB 0.941 33.426 32.500 -0.025 0.000 0.976 2 K HN 1.005 nan 8.250 nan 0.000 0.472 3 G N 2.251 111.032 108.800 -0.032 0.000 2.184 3 G HA2 -0.385 3.576 3.960 0.002 0.000 0.264 3 G HA3 -0.385 3.576 3.960 0.002 0.000 0.264 3 G C 0.652 175.532 174.900 -0.034 0.000 0.975 3 G CA 0.566 45.649 45.100 -0.028 0.000 0.642 3 G HN 0.849 nan 8.290 nan 0.000 0.536 4 M N 1.703 121.275 119.600 -0.047 0.000 2.144 4 M HA -0.168 4.314 4.480 0.002 0.000 0.260 4 M C 2.592 178.870 176.300 -0.036 0.000 1.067 4 M CA 2.973 58.241 55.300 -0.054 0.000 1.095 4 M CB -0.482 32.078 32.600 -0.067 0.000 1.365 4 M HN 0.794 nan 8.290 nan 0.000 0.406 5 S N 0.851 116.534 115.700 -0.029 0.000 2.419 5 S HA -0.165 4.306 4.470 0.002 0.000 0.235 5 S C 1.320 175.910 174.600 -0.017 0.000 1.019 5 S CA 1.516 59.703 58.200 -0.022 0.000 0.982 5 S CB -0.609 62.579 63.200 -0.019 0.000 0.789 5 S HN 0.776 nan 8.310 nan 0.000 0.490 6 K N 0.294 120.684 120.400 -0.015 0.000 2.455 6 K HA 0.402 4.723 4.320 0.002 0.000 0.206 6 K C -0.136 176.460 176.600 -0.006 0.000 1.027 6 K CA -0.181 56.100 56.287 -0.009 0.000 1.113 6 K CB 0.165 32.661 32.500 -0.008 0.000 0.850 6 K HN 0.351 nan 8.250 nan 0.000 0.503 7 M N 2.596 122.191 119.600 -0.009 0.000 2.288 7 M HA 0.253 4.735 4.480 0.002 0.000 0.334 7 M C -2.005 174.301 176.300 0.010 0.000 1.150 7 M CA -1.994 53.305 55.300 -0.003 0.000 1.118 7 M CB 0.010 32.601 32.600 -0.015 0.000 1.501 7 M HN -0.090 nan 8.290 nan 0.000 0.462 8 P HA -0.012 nan 4.420 nan 0.000 0.267 8 P C -1.541 175.790 177.300 0.051 0.000 1.201 8 P CA 0.162 63.285 63.100 0.038 0.000 0.775 8 P CB 0.231 31.961 31.700 0.050 0.000 0.854 9 Q N 0.532 120.370 119.800 0.063 0.000 2.433 9 Q HA 0.774 5.115 4.340 0.002 0.000 0.279 9 Q C -1.478 174.613 176.000 0.152 0.000 1.105 9 Q CA -0.869 54.980 55.803 0.077 0.000 0.815 9 Q CB 2.217 30.969 28.738 0.024 0.000 1.403 9 Q HN 0.379 nan 8.270 nan 0.000 0.435 10 F N 1.143 121.078 119.950 -0.025 0.000 2.607 10 F HA 0.418 4.945 4.527 0.001 0.000 0.322 10 F C -1.728 174.032 175.800 -0.066 0.000 1.176 10 F CA -0.677 57.304 58.000 -0.031 0.000 0.977 10 F CB 1.924 40.916 39.000 -0.014 0.000 1.242 10 F HN 0.563 nan 8.300 nan 0.000 0.465 11 N N 5.079 123.453 118.700 -0.544 0.000 2.455 11 N HA 0.405 5.146 4.740 0.002 0.000 0.280 11 N C -1.219 174.028 175.510 -0.440 0.000 1.055 11 N CA -0.357 52.465 53.050 -0.379 0.000 0.961 11 N CB 1.153 39.455 38.487 -0.308 0.000 1.121 11 N HN 0.376 nan 8.380 nan 0.000 0.476 12 L N 2.195 123.250 121.223 -0.279 0.000 2.350 12 L HA 0.376 4.717 4.340 0.002 0.000 0.275 12 L C 0.538 177.226 176.870 -0.303 0.000 1.099 12 L CA 0.063 54.670 54.840 -0.388 0.000 0.808 12 L CB 0.427 41.957 42.059 -0.882 0.000 1.149 12 L HN 0.414 nan 8.230 nan 0.000 0.442 13 R N 3.049 123.471 120.500 -0.131 0.000 2.443 13 R HA 0.299 4.640 4.340 0.002 0.000 0.287 13 R C -1.325 175.179 176.300 0.339 0.000 1.425 13 R CA -0.429 55.702 56.100 0.051 0.000 1.300 13 R CB 0.916 31.244 30.300 0.047 0.000 1.129 13 R HN 0.427 nan 8.270 nan 0.000 0.577 14 W N 1.671 122.986 121.300 0.025 0.000 2.850 14 W HA 0.463 5.125 4.660 0.002 0.000 0.349 14 W C -2.023 174.505 176.519 0.016 0.000 1.133 14 W CA -2.771 54.589 57.345 0.026 0.000 1.117 14 W CB -0.353 29.125 29.460 0.031 0.000 1.442 14 W HN 0.231 nan 8.180 nan 0.000 0.575 15 P HA 0.198 nan 4.420 nan 0.000 0.271 15 P C 0.898 178.272 177.300 0.124 0.000 1.216 15 P CA -0.004 63.165 63.100 0.115 0.000 0.771 15 P CB 0.820 32.548 31.700 0.047 0.000 0.864 16 R N 2.319 122.872 120.500 0.088 0.000 2.103 16 R HA -0.185 4.156 4.340 0.002 0.000 0.242 16 R C 1.777 178.121 176.300 0.073 0.000 1.142 16 R CA 1.440 57.587 56.100 0.077 0.000 0.960 16 R CB -0.487 29.843 30.300 0.051 0.000 0.858 16 R HN 0.598 nan 8.270 nan 0.000 0.439 17 E N 1.429 121.662 120.200 0.055 0.000 2.085 17 E HA -0.170 4.181 4.350 0.002 0.000 0.194 17 E C 2.262 178.891 176.600 0.049 0.000 0.994 17 E CA 1.865 58.289 56.400 0.041 0.000 0.801 17 E CB -0.698 29.015 29.700 0.022 0.000 0.743 17 E HN 0.442 nan 8.360 nan 0.000 0.453 18 V N -0.474 119.474 119.914 0.057 0.000 2.453 18 V HA -0.144 3.978 4.120 0.002 0.000 0.247 18 V C 2.649 178.824 176.094 0.135 0.000 1.048 18 V CA 1.076 63.412 62.300 0.060 0.000 1.049 18 V CB -0.955 30.864 31.823 -0.007 0.000 0.672 18 V HN 0.063 nan 8.190 nan 0.000 0.457 19 L N 0.425 121.763 121.223 0.193 0.000 2.042 19 L HA -0.188 4.153 4.340 0.002 0.000 0.210 19 L C 2.599 179.538 176.870 0.114 0.000 1.076 19 L CA 2.264 57.223 54.840 0.198 0.000 0.749 19 L CB -0.674 41.488 42.059 0.172 0.000 0.893 19 L HN 0.335 nan 8.230 nan 0.000 0.432 20 D N -0.519 119.930 120.400 0.083 0.000 2.123 20 D HA -0.213 4.429 4.640 0.002 0.000 0.196 20 D C 1.971 178.303 176.300 0.053 0.000 0.992 20 D CA 1.116 55.149 54.000 0.056 0.000 0.833 20 D CB -0.221 40.604 40.800 0.042 0.000 0.954 20 D HN 0.162 nan 8.370 nan 0.000 0.455 21 L N 0.405 121.661 121.223 0.056 0.000 2.083 21 L HA -0.135 4.206 4.340 0.002 0.000 0.209 21 L C 2.085 178.989 176.870 0.057 0.000 1.083 21 L CA 1.299 56.167 54.840 0.046 0.000 0.752 21 L CB -0.379 41.701 42.059 0.035 0.000 0.899 21 L HN -0.105 nan 8.230 nan 0.000 0.433 22 V N 0.046 120.013 119.914 0.088 0.000 2.343 22 V HA -0.269 3.852 4.120 0.002 0.000 0.247 22 V C 2.715 178.852 176.094 0.070 0.000 1.051 22 V CA 2.111 64.472 62.300 0.101 0.000 1.036 22 V CB -0.729 31.195 31.823 0.169 0.000 0.654 22 V HN 0.474 nan 8.190 nan 0.000 0.451 23 R N 0.183 120.719 120.500 0.061 0.000 2.096 23 R HA -0.164 4.177 4.340 0.002 0.000 0.235 23 R C 2.374 178.694 176.300 0.033 0.000 1.127 23 R CA 1.441 57.566 56.100 0.041 0.000 0.968 23 R CB -0.334 29.986 30.300 0.034 0.000 0.861 23 R HN 0.524 nan 8.270 nan 0.000 0.440 24 K N 0.233 120.653 120.400 0.033 0.000 2.025 24 K HA -0.077 4.244 4.320 0.002 0.000 0.207 24 K C 2.085 178.700 176.600 0.025 0.000 1.049 24 K CA 1.376 57.678 56.287 0.025 0.000 0.933 24 K CB -0.164 32.349 32.500 0.023 0.000 0.714 24 K HN -0.033 nan 8.250 nan 0.000 0.438 25 V N 1.656 121.588 119.914 0.030 0.000 2.332 25 V HA -0.279 3.842 4.120 0.002 0.000 0.248 25 V C 2.392 178.503 176.094 0.028 0.000 1.055 25 V CA 2.053 64.370 62.300 0.028 0.000 1.038 25 V CB -0.851 30.991 31.823 0.032 0.000 0.651 25 V HN 0.375 nan 8.190 nan 0.000 0.450 26 A N -0.283 122.557 122.820 0.033 0.000 1.877 26 A HA -0.296 4.026 4.320 0.002 0.000 0.216 26 A C 2.282 179.879 177.584 0.022 0.000 1.186 26 A CA 2.104 54.158 52.037 0.030 0.000 0.620 26 A CB -0.584 18.434 19.000 0.031 0.000 0.822 26 A HN 0.618 nan 8.150 nan 0.000 0.443 27 E N 0.138 120.350 120.200 0.020 0.000 2.049 27 E HA -0.301 4.050 4.350 0.002 0.000 0.198 27 E C 2.059 178.667 176.600 0.014 0.000 1.007 27 E CA 1.848 58.257 56.400 0.015 0.000 0.809 27 E CB -0.236 29.472 29.700 0.014 0.000 0.749 27 E HN 0.861 nan 8.360 nan 0.000 0.450 28 E N -0.348 119.861 120.200 0.015 0.000 2.150 28 E HA -0.183 4.168 4.350 0.002 0.000 0.193 28 E C 1.616 178.224 176.600 0.013 0.000 0.985 28 E CA 1.166 57.573 56.400 0.013 0.000 0.814 28 E CB -0.167 29.540 29.700 0.012 0.000 0.752 28 E HN 0.160 nan 8.360 nan 0.000 0.466 29 N N 0.571 119.280 118.700 0.016 0.000 2.467 29 N HA 0.034 4.775 4.740 0.002 0.000 0.184 29 N C 0.726 176.246 175.510 0.016 0.000 1.106 29 N CA 1.073 54.133 53.050 0.017 0.000 0.892 29 N CB 0.823 39.323 38.487 0.020 0.000 0.969 29 N HN 0.446 nan 8.380 nan 0.000 0.454 30 G N 1.047 109.856 108.800 0.015 0.000 2.212 30 G HA2 -0.290 3.671 3.960 0.002 0.000 0.255 30 G HA3 -0.290 3.671 3.960 0.002 0.000 0.255 30 G C -0.055 174.852 174.900 0.013 0.000 1.062 30 G CA -0.024 45.083 45.100 0.012 0.000 0.815 30 G HN 0.351 nan 8.290 nan 0.000 0.497 31 R N -0.598 119.911 120.500 0.015 0.000 2.930 31 R HA 0.762 5.104 4.340 0.002 0.000 0.257 31 R C 0.586 176.893 176.300 0.012 0.000 1.107 31 R CA -0.258 55.851 56.100 0.015 0.000 0.999 31 R CB 1.042 31.357 30.300 0.024 0.000 1.209 31 R HN 0.488 nan 8.270 nan 0.000 0.486 32 S N -0.538 115.166 115.700 0.007 0.000 2.592 32 S HA 0.085 4.556 4.470 0.002 0.000 0.271 32 S C 1.300 175.907 174.600 0.011 0.000 1.326 32 S CA -0.870 57.331 58.200 0.003 0.000 1.024 32 S CB 1.235 64.430 63.200 -0.010 0.000 0.921 32 S HN 0.355 nan 8.310 nan 0.000 0.527 33 V N 2.112 122.032 119.914 0.010 0.000 2.332 33 V HA -0.206 3.916 4.120 0.002 0.000 0.248 33 V C 2.717 178.821 176.094 0.018 0.000 1.055 33 V CA 2.355 64.666 62.300 0.018 0.000 1.038 33 V CB -1.641 30.188 31.823 0.010 0.000 0.651 33 V HN 0.993 nan 8.190 nan 0.000 0.450 34 N N 0.458 119.158 118.700 0.000 0.000 2.091 34 N HA -0.205 4.537 4.740 0.002 0.000 0.193 34 N C 1.807 177.334 175.510 0.028 0.000 1.021 34 N CA 2.192 55.241 53.050 -0.002 0.000 0.862 34 N CB -0.215 38.254 38.487 -0.030 0.000 1.018 34 N HN 0.429 nan 8.380 nan 0.000 0.429 35 S N -0.971 114.744 115.700 0.025 0.000 2.478 35 S HA 0.014 4.486 4.470 0.002 0.000 0.222 35 S C 1.540 176.208 174.600 0.113 0.000 1.008 35 S CA 0.280 58.515 58.200 0.059 0.000 0.928 35 S CB -0.052 63.158 63.200 0.018 0.000 0.781 35 S HN 0.408 nan 8.310 nan 0.000 0.518 36 E N 1.978 122.225 120.200 0.079 0.000 2.072 36 E HA 0.003 4.354 4.350 0.002 0.000 0.190 36 E C 1.686 178.341 176.600 0.091 0.000 0.982 36 E CA 1.025 57.471 56.400 0.076 0.000 0.803 36 E CB -0.277 29.458 29.700 0.059 0.000 0.755 36 E HN 0.488 nan 8.360 nan 0.000 0.453 37 I N -0.168 120.464 120.570 0.102 0.000 2.252 37 I HA -0.228 3.943 4.170 0.002 0.000 0.245 37 I C 2.087 178.270 176.117 0.111 0.000 1.102 37 I CA 1.187 62.553 61.300 0.109 0.000 1.385 37 I CB -0.372 37.687 38.000 0.098 0.000 1.064 37 I HN 0.208 nan 8.210 nan 0.000 0.414 38 Y N 1.839 122.139 120.300 -0.001 0.000 2.128 38 Y HA -0.304 4.247 4.550 0.002 0.000 0.284 38 Y C 2.711 178.601 175.900 -0.017 0.000 1.154 38 Y CA 1.647 59.743 58.100 -0.008 0.000 1.149 38 Y CB -0.143 38.319 38.460 0.004 0.000 0.976 38 Y HN 0.149 nan 8.280 nan 0.000 0.505 39 Q N 0.329 120.217 119.800 0.146 0.000 2.170 39 Q HA -0.182 4.160 4.340 0.002 0.000 0.203 39 Q C 2.281 178.232 176.000 -0.082 0.000 0.976 39 Q CA 1.685 57.501 55.803 0.022 0.000 0.858 39 Q CB -0.325 28.463 28.738 0.083 0.000 0.907 39 Q HN 0.593 nan 8.270 nan 0.000 0.433 40 R N -0.217 120.247 120.500 -0.060 0.000 2.073 40 R HA -0.037 4.304 4.340 0.002 0.000 0.229 40 R C 2.473 178.663 176.300 -0.183 0.000 1.120 40 R CA 0.915 56.964 56.100 -0.084 0.000 0.967 40 R CB -0.313 29.970 30.300 -0.029 0.000 0.862 40 R HN 0.029 nan 8.270 nan 0.000 0.436 41 V N 1.403 121.172 119.914 -0.241 0.000 2.287 41 V HA -0.308 3.813 4.120 0.002 0.000 0.248 41 V C 2.470 178.181 176.094 -0.639 0.000 1.053 41 V CA 1.676 63.707 62.300 -0.449 0.000 1.027 41 V CB -0.340 31.251 31.823 -0.387 0.000 0.646 41 V HN 0.306 nan 8.190 nan 0.000 0.447 42 M N -0.643 118.662 119.600 -0.492 0.000 2.106 42 M HA -0.228 4.253 4.480 0.002 0.000 0.259 42 M C 2.208 178.391 176.300 -0.195 0.000 1.068 42 M CA 1.825 56.924 55.300 -0.335 0.000 1.100 42 M CB -1.275 31.116 32.600 -0.349 0.000 1.351 42 M HN 0.499 nan 8.290 nan 0.000 0.404 43 E N 0.400 120.494 120.200 -0.177 0.000 2.110 43 E HA -0.176 4.176 4.350 0.002 0.000 0.193 43 E C 1.966 178.500 176.600 -0.109 0.000 0.988 43 E CA 1.872 58.211 56.400 -0.102 0.000 0.804 43 E CB 0.141 29.794 29.700 -0.077 0.000 0.745 43 E HN 0.581 nan 8.360 nan 0.000 0.458 44 S N -0.241 115.333 115.700 -0.210 0.000 2.399 44 S HA -0.139 4.333 4.470 0.002 0.000 0.231 44 S C 1.804 176.353 174.600 -0.085 0.000 1.022 44 S CA 0.781 58.866 58.200 -0.192 0.000 0.983 44 S CB -0.487 62.547 63.200 -0.276 0.000 0.803 44 S HN 0.190 nan 8.310 nan 0.000 0.480 45 F N 2.032 121.945 119.950 -0.062 0.000 2.163 45 F HA 0.285 4.813 4.527 0.001 0.000 0.297 45 F C 2.489 178.262 175.800 -0.045 0.000 1.094 45 F CA 0.394 58.361 58.000 -0.056 0.000 1.290 45 F CB -0.999 37.958 39.000 -0.072 0.000 1.017 45 F HN 0.190 nan 8.300 nan 0.000 0.483 46 K N 0.580 121.066 120.400 0.143 0.000 2.113 46 K HA -0.205 4.116 4.320 0.002 0.000 0.208 46 K C 1.903 178.536 176.600 0.055 0.000 1.047 46 K CA 1.548 57.879 56.287 0.073 0.000 0.928 46 K CB -0.034 32.483 32.500 0.029 0.000 0.716 46 K HN 0.136 nan 8.250 nan 0.000 0.446 47 K N -0.101 120.325 120.400 0.044 0.000 2.228 47 K HA -0.075 4.246 4.320 0.002 0.000 0.202 47 K C 1.282 177.905 176.600 0.039 0.000 1.051 47 K CA 1.119 57.423 56.287 0.028 0.000 0.960 47 K CB 0.195 32.698 32.500 0.005 0.000 0.743 47 K HN 0.248 nan 8.250 nan 0.000 0.458 48 E N -0.263 119.979 120.200 0.070 0.000 2.479 48 E HA 0.046 4.398 4.350 0.002 0.000 0.193 48 E C 0.525 177.151 176.600 0.044 0.000 1.049 48 E CA 0.202 56.639 56.400 0.063 0.000 0.870 48 E CB 0.577 30.336 29.700 0.097 0.000 0.944 48 E HN 0.422 nan 8.360 nan 0.000 0.492 49 G N 2.176 111.002 108.800 0.044 0.000 2.137 49 G HA2 -0.330 3.631 3.960 0.002 0.000 0.237 49 G HA3 -0.330 3.631 3.960 0.002 0.000 0.237 49 G C 0.697 175.600 174.900 0.006 0.000 1.002 49 G CA 0.125 45.238 45.100 0.021 0.000 0.702 49 G HN 0.257 nan 8.290 nan 0.000 0.515 50 R N -0.663 119.845 120.500 0.013 0.000 2.359 50 R HA 0.458 4.799 4.340 0.002 0.000 0.231 50 R C 1.657 177.919 176.300 -0.064 0.000 0.913 50 R CA 0.203 56.262 56.100 -0.067 0.000 1.075 50 R CB 0.194 30.376 30.300 -0.198 0.000 1.087 50 R HN 0.466 nan 8.270 nan 0.000 0.515 51 I N -1.224 119.352 120.570 0.010 0.000 3.878 51 I HA 0.088 4.259 4.170 0.002 0.000 0.273 51 I C 1.248 177.374 176.117 0.015 0.000 1.165 51 I CA 0.406 61.718 61.300 0.020 0.000 1.360 51 I CB -0.686 37.361 38.000 0.079 0.000 1.539 51 I HN 0.031 nan 8.210 nan 0.000 0.447 52 G N 3.076 111.888 108.800 0.020 0.000 2.595 52 G HA2 0.325 4.286 3.960 0.002 0.000 0.287 52 G HA3 0.325 4.286 3.960 0.002 0.000 0.287 52 G C 0.247 175.150 174.900 0.006 0.000 0.660 52 G CA 1.102 46.210 45.100 0.014 0.000 2.101 52 G HN 0.626 nan 8.290 nan 0.000 0.529 53 A N 0.000 122.823 122.820 0.004 0.000 0.000 53 A HA 0.000 4.321 4.320 0.002 0.000 0.000 53 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 53 A CB 0.000 18.995 19.000 -0.009 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000