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 3pyt_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.818 123.224 120.400 0.010 0.000 2.434 2 K HA 0.017 4.337 4.320 -0.000 0.000 0.266 2 K C 0.202 176.815 176.600 0.021 0.000 1.096 2 K CA 0.581 56.873 56.287 0.009 0.000 1.182 2 K CB 0.050 32.551 32.500 0.002 0.000 0.813 2 K HN 0.399 nan 8.250 nan 0.000 0.490 3 R N 0.719 121.239 120.500 0.033 0.000 2.568 3 R HA 0.198 4.538 4.340 -0.000 0.000 0.206 3 R C 1.700 178.037 176.300 0.063 0.000 1.178 3 R CA 0.409 56.540 56.100 0.053 0.000 1.040 3 R CB -0.511 29.834 30.300 0.076 0.000 1.562 3 R HN 0.759 nan 8.270 nan 0.000 0.512 4 T N -2.787 111.830 114.554 0.105 0.000 2.990 4 T HA 0.084 4.434 4.350 -0.000 0.000 0.249 4 T C 0.265 175.080 174.700 0.192 0.000 1.039 4 T CA -0.294 61.878 62.100 0.120 0.000 1.036 4 T CB 0.228 69.168 68.868 0.121 0.000 0.994 4 T HN 0.489 nan 8.240 nan 0.000 0.489 5 W N 3.297 124.605 121.300 0.013 0.000 2.317 5 W HA 0.442 5.102 4.660 0.000 0.000 0.327 5 W C -1.247 175.282 176.519 0.017 0.000 1.036 5 W CA -0.762 56.593 57.345 0.017 0.000 1.419 5 W CB 0.711 30.180 29.460 0.015 0.000 1.253 5 W HN 0.146 nan 8.180 nan 0.000 0.392 6 Q N 6.557 125.943 119.800 -0.691 0.000 2.700 6 Q HA 0.271 4.611 4.340 -0.000 0.000 0.249 6 Q C -2.141 173.376 176.000 -0.804 0.000 1.033 6 Q CA -1.668 53.794 55.803 -0.568 0.000 0.804 6 Q CB 1.096 29.662 28.738 -0.287 0.000 1.164 6 Q HN 0.344 nan 8.270 nan 0.000 0.500 7 P HA 0.198 nan 4.420 nan 0.000 0.271 7 P C -0.474 176.611 177.300 -0.358 0.000 1.218 7 P CA -0.147 62.488 63.100 -0.775 0.000 0.780 7 P CB 0.703 32.240 31.700 -0.272 0.000 0.901 8 N N 0.286 118.842 118.700 -0.240 0.000 2.521 8 N HA 0.192 4.932 4.740 -0.000 0.000 0.269 8 N C 0.190 175.667 175.510 -0.054 0.000 1.079 8 N CA -0.737 52.238 53.050 -0.124 0.000 0.980 8 N CB 1.146 39.551 38.487 -0.136 0.000 1.667 8 N HN -0.028 nan 8.380 nan 0.000 0.498 9 R N 1.588 122.080 120.500 -0.013 0.000 2.080 9 R HA 0.093 4.433 4.340 -0.000 0.000 0.222 9 R C 2.208 178.520 176.300 0.020 0.000 1.107 9 R CA 0.893 57.009 56.100 0.027 0.000 0.980 9 R CB -0.216 30.105 30.300 0.035 0.000 0.879 9 R HN 0.608 nan 8.270 nan 0.000 0.439 10 R N 1.609 122.110 120.500 0.001 0.000 2.112 10 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 10 R C 1.987 178.282 176.300 -0.008 0.000 1.137 10 R CA 2.224 58.323 56.100 -0.002 0.000 0.944 10 R CB -0.159 30.134 30.300 -0.011 0.000 0.857 10 R HN -0.071 nan 8.270 nan 0.000 0.435 11 K N 0.754 121.139 120.400 -0.025 0.000 2.001 11 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 11 K C 2.174 178.755 176.600 -0.032 0.000 1.050 11 K CA 2.275 58.537 56.287 -0.042 0.000 0.934 11 K CB -0.486 31.976 32.500 -0.063 0.000 0.718 11 K HN 0.266 nan 8.250 nan 0.000 0.443 12 R N -0.429 120.090 120.500 0.031 0.000 2.097 12 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 12 R C 2.152 178.497 176.300 0.074 0.000 1.135 12 R CA 2.022 58.197 56.100 0.126 0.000 0.934 12 R CB -0.666 29.769 30.300 0.224 0.000 0.846 12 R HN 0.343 nan 8.270 nan 0.000 0.431 13 A N 0.870 123.731 122.820 0.068 0.000 1.898 13 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 13 A C 2.004 179.604 177.584 0.027 0.000 1.181 13 A CA 1.541 53.617 52.037 0.065 0.000 0.620 13 A CB -0.331 18.707 19.000 0.063 0.000 0.819 13 A HN 0.358 nan 8.150 nan 0.000 0.442 14 K N -0.927 119.472 120.400 -0.002 0.000 2.147 14 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 14 K C 2.247 178.814 176.600 -0.055 0.000 1.049 14 K CA 1.800 58.076 56.287 -0.018 0.000 0.936 14 K CB -0.232 32.255 32.500 -0.023 0.000 0.722 14 K HN 0.690 nan 8.250 nan 0.000 0.446 15 T N -1.108 113.367 114.554 -0.132 0.000 3.004 15 T HA -0.032 4.318 4.350 -0.000 0.000 0.243 15 T C 1.468 176.002 174.700 -0.277 0.000 1.020 15 T CA 0.327 62.279 62.100 -0.248 0.000 1.145 15 T CB -0.008 68.650 68.868 -0.350 0.000 0.876 15 T HN 0.185 nan 8.240 nan 0.000 0.449 16 H N 0.969 120.073 119.070 0.057 0.000 2.529 16 H HA 0.411 4.967 4.556 -0.000 0.000 0.277 16 H C 1.397 176.759 175.328 0.057 0.000 1.004 16 H CA -0.076 56.002 56.048 0.050 0.000 1.167 16 H CB -0.519 29.277 29.762 0.058 0.000 1.445 16 H HN 0.519 nan 8.280 nan 0.000 0.554 17 G N 0.234 109.112 108.800 0.129 0.000 2.732 17 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.244 17 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.244 17 G C 0.636 175.627 174.900 0.151 0.000 1.226 17 G CA -0.407 44.780 45.100 0.144 0.000 0.860 17 G HN 0.320 nan 8.290 nan 0.000 0.583 18 F N 0.321 120.300 119.950 0.049 0.000 2.128 18 F HA 0.007 4.534 4.527 -0.000 0.000 0.295 18 F C 2.778 178.597 175.800 0.031 0.000 1.100 18 F CA 1.117 59.141 58.000 0.040 0.000 1.260 18 F CB 0.163 39.184 39.000 0.035 0.000 1.009 18 F HN 0.217 nan 8.300 nan 0.000 0.476 19 R N 1.033 121.739 120.500 0.344 0.000 2.091 19 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 19 R C 2.393 178.726 176.300 0.056 0.000 1.136 19 R CA 1.317 57.552 56.100 0.226 0.000 0.959 19 R CB -1.676 28.720 30.300 0.161 0.000 0.856 19 R HN 0.452 nan 8.270 nan 0.000 0.437 20 A N 1.592 124.436 122.820 0.041 0.000 1.877 20 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 20 A C 2.233 179.790 177.584 -0.046 0.000 1.186 20 A CA 1.243 53.281 52.037 0.000 0.000 0.620 20 A CB -0.330 18.675 19.000 0.009 0.000 0.822 20 A HN 0.137 nan 8.150 nan 0.000 0.443 21 R N -0.972 119.475 120.500 -0.089 0.000 2.096 21 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 21 R C 2.034 178.221 176.300 -0.189 0.000 1.127 21 R CA 1.328 57.346 56.100 -0.137 0.000 0.968 21 R CB -0.575 29.614 30.300 -0.186 0.000 0.861 21 R HN 0.497 nan 8.270 nan 0.000 0.440 22 M N 0.047 119.479 119.600 -0.280 0.000 2.296 22 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 22 M C 2.144 178.382 176.300 -0.102 0.000 1.064 22 M CA 1.026 56.186 55.300 -0.232 0.000 1.109 22 M CB -0.697 31.760 32.600 -0.239 0.000 1.396 22 M HN 0.109 nan 8.290 nan 0.000 0.430 23 R N 0.170 120.628 120.500 -0.070 0.000 2.096 23 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 23 R C 0.814 177.096 176.300 -0.029 0.000 1.127 23 R CA 1.401 57.482 56.100 -0.032 0.000 0.968 23 R CB 0.041 30.330 30.300 -0.018 0.000 0.861 23 R HN 0.354 nan 8.270 nan 0.000 0.440 24 T N -1.175 113.357 114.554 -0.037 0.000 2.885 24 T HA 0.329 4.679 4.350 -0.000 0.000 0.285 24 T C -2.036 172.645 174.700 -0.031 0.000 1.019 24 T CA -2.318 59.766 62.100 -0.027 0.000 1.010 24 T CB 2.017 70.873 68.868 -0.020 0.000 1.022 24 T HN -0.071 nan 8.240 nan 0.000 0.466 25 P HA -0.006 nan 4.420 nan 0.000 0.219 25 P C 1.538 178.824 177.300 -0.022 0.000 1.146 25 P CA 1.261 64.349 63.100 -0.021 0.000 0.808 25 P CB -0.352 31.340 31.700 -0.013 0.000 0.779 26 G N 0.529 109.318 108.800 -0.019 0.000 2.414 26 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 26 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 26 G C 1.871 176.757 174.900 -0.024 0.000 1.188 26 G CA 0.885 45.976 45.100 -0.016 0.000 0.783 26 G HN 0.381 nan 8.290 nan 0.000 0.537 27 G N -0.121 108.659 108.800 -0.033 0.000 2.484 27 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 27 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 27 G C 1.878 176.733 174.900 -0.076 0.000 1.130 27 G CA 0.413 45.483 45.100 -0.050 0.000 0.784 27 G HN 0.368 nan 8.290 nan 0.000 0.543 28 R N 0.256 120.714 120.500 -0.070 0.000 2.075 28 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 28 R C 2.449 178.717 176.300 -0.052 0.000 1.126 28 R CA 0.965 57.019 56.100 -0.076 0.000 0.963 28 R CB -0.138 30.128 30.300 -0.057 0.000 0.858 28 R HN 0.158 nan 8.270 nan 0.000 0.435 29 K N 0.491 120.870 120.400 -0.034 0.000 2.147 29 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 29 K C 2.145 178.732 176.600 -0.022 0.000 1.049 29 K CA 0.845 57.119 56.287 -0.022 0.000 0.936 29 K CB -0.315 32.175 32.500 -0.016 0.000 0.722 29 K HN 0.049 nan 8.250 nan 0.000 0.446 30 V N 1.789 121.686 119.914 -0.028 0.000 2.255 30 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 30 V C 2.398 178.478 176.094 -0.023 0.000 1.051 30 V CA 1.402 63.689 62.300 -0.023 0.000 1.018 30 V CB -0.427 31.384 31.823 -0.022 0.000 0.641 30 V HN 0.131 nan 8.190 nan 0.000 0.445 31 L N -0.119 121.077 121.223 -0.045 0.000 2.043 31 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 31 L C 2.359 179.226 176.870 -0.006 0.000 1.075 31 L CA 1.870 56.687 54.840 -0.037 0.000 0.752 31 L CB -1.276 40.721 42.059 -0.102 0.000 0.891 31 L HN 0.352 nan 8.230 nan 0.000 0.432 32 K N -0.778 119.614 120.400 -0.013 0.000 2.009 32 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 32 K C 2.248 178.853 176.600 0.009 0.000 1.049 32 K CA 1.484 57.772 56.287 0.002 0.000 0.929 32 K CB 0.016 32.514 32.500 -0.004 0.000 0.714 32 K HN 0.228 nan 8.250 nan 0.000 0.440 33 R N -0.012 120.489 120.500 0.003 0.000 2.070 33 R HA -0.055 4.285 4.340 -0.000 0.000 0.233 33 R C 2.336 178.642 176.300 0.011 0.000 1.137 33 R CA 1.026 57.129 56.100 0.004 0.000 0.945 33 R CB -0.234 30.064 30.300 -0.003 0.000 0.845 33 R HN 0.057 nan 8.270 nan 0.000 0.430 34 R N 0.751 121.259 120.500 0.012 0.000 2.134 34 R HA -0.169 4.171 4.340 -0.000 0.000 0.248 34 R C 2.135 178.461 176.300 0.043 0.000 1.143 34 R CA 1.530 57.644 56.100 0.024 0.000 0.957 34 R CB -0.645 29.673 30.300 0.031 0.000 0.867 34 R HN 0.304 nan 8.270 nan 0.000 0.441 35 R N 0.327 120.856 120.500 0.048 0.000 2.062 35 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 35 R C 2.281 178.612 176.300 0.051 0.000 1.128 35 R CA 1.307 57.443 56.100 0.061 0.000 0.960 35 R CB -0.206 30.130 30.300 0.061 0.000 0.855 35 R HN 0.366 nan 8.270 nan 0.000 0.432 36 Q N 0.819 120.640 119.800 0.035 0.000 2.364 36 Q HA -0.153 4.187 4.340 -0.000 0.000 0.207 36 Q C 1.692 177.708 176.000 0.027 0.000 0.970 36 Q CA 1.315 57.136 55.803 0.029 0.000 0.888 36 Q CB 0.140 28.889 28.738 0.019 0.000 0.951 36 Q HN 0.129 nan 8.270 nan 0.000 0.469 37 K N -0.684 119.732 120.400 0.025 0.000 2.262 37 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 37 K C 0.593 177.211 176.600 0.031 0.000 1.049 37 K CA 0.950 57.247 56.287 0.017 0.000 0.979 37 K CB 0.173 32.674 32.500 0.001 0.000 0.773 37 K HN 0.379 nan 8.250 nan 0.000 0.474 38 G N 1.981 110.817 108.800 0.060 0.000 2.141 38 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.195 38 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.195 38 G C -0.488 174.502 174.900 0.150 0.000 1.012 38 G CA -0.373 44.793 45.100 0.110 0.000 0.696 38 G HN 0.119 nan 8.290 nan 0.000 0.508 39 R N -0.849 119.711 120.500 0.100 0.000 2.679 39 R HA 0.162 4.502 4.340 -0.000 0.000 0.268 39 R C 1.236 177.713 176.300 0.294 0.000 1.044 39 R CA -0.084 56.069 56.100 0.088 0.000 1.105 39 R CB 0.281 30.613 30.300 0.053 0.000 0.989 39 R HN 0.335 nan 8.270 nan 0.000 0.447 40 W N 1.803 123.107 121.300 0.008 0.000 2.408 40 W HA 0.027 4.687 4.660 -0.000 0.000 0.311 40 W C 0.746 177.275 176.519 0.017 0.000 1.190 40 W CA 0.406 57.757 57.345 0.010 0.000 1.321 40 W CB -0.403 29.060 29.460 0.005 0.000 1.143 40 W HN 0.262 nan 8.180 nan 0.000 0.501 41 R N 1.583 122.233 120.500 0.250 0.000 2.196 41 R HA 0.132 4.472 4.340 -0.000 0.000 0.340 41 R C 1.355 177.730 176.300 0.124 0.000 1.043 41 R CA -0.175 56.017 56.100 0.154 0.000 0.883 41 R CB 0.572 30.940 30.300 0.112 0.000 1.078 41 R HN -0.060 nan 8.270 nan 0.000 0.462 42 L N 1.628 122.932 121.223 0.134 0.000 2.376 42 L HA -0.009 4.331 4.340 -0.000 0.000 0.219 42 L C 0.557 177.498 176.870 0.119 0.000 1.133 42 L CA 1.374 56.293 54.840 0.131 0.000 0.816 42 L CB -0.486 41.684 42.059 0.185 0.000 0.933 42 L HN 0.776 nan 8.230 nan 0.000 0.449 43 T N -4.075 110.555 114.554 0.126 0.000 2.885 43 T HA 0.444 4.794 4.350 -0.000 0.000 0.322 43 T C -2.817 171.943 174.700 0.101 0.000 1.387 43 T CA -1.464 60.706 62.100 0.116 0.000 1.041 43 T CB 1.560 70.531 68.868 0.173 0.000 1.287 43 T HN -0.292 nan 8.240 nan 0.000 0.491 44 P HA 0.410 nan 4.420 nan 0.000 0.266 44 P C -0.489 176.871 177.300 0.100 0.000 1.186 44 P CA -0.118 63.029 63.100 0.077 0.000 0.767 44 P CB 0.047 31.808 31.700 0.102 0.000 0.820 45 A N 2.118 124.988 122.820 0.084 0.000 2.269 45 A HA 0.684 5.004 4.320 -0.000 0.000 0.319 45 A C -0.754 176.883 177.584 0.089 0.000 1.110 45 A CA -0.455 51.631 52.037 0.081 0.000 0.847 45 A CB 0.948 19.987 19.000 0.066 0.000 1.161 45 A HN 0.352 nan 8.150 nan 0.000 0.497 46 V N 0.789 120.750 119.914 0.079 0.000 2.610 46 V HA 0.336 4.456 4.120 -0.000 0.000 0.288 46 V C 0.251 176.381 176.094 0.060 0.000 1.055 46 V CA -0.734 61.615 62.300 0.081 0.000 0.902 46 V CB 1.113 32.992 31.823 0.092 0.000 1.030 46 V HN 0.862 nan 8.190 nan 0.000 0.448 47 R N 2.100 122.634 120.500 0.057 0.000 2.845 47 R HA 0.233 4.573 4.340 -0.000 0.000 0.220 47 R C 0.096 176.417 176.300 0.035 0.000 1.528 47 R CA 0.299 56.425 56.100 0.043 0.000 1.374 47 R CB -0.409 29.916 30.300 0.042 0.000 1.104 47 R HN 0.723 nan 8.270 nan 0.000 0.510 48 K N 0.000 120.421 120.400 0.035 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.303 56.287 0.026 0.000 0.838 48 K CB 0.000 32.515 32.500 0.025 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543