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 2gya_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 K N -0.232 120.166 120.400 -0.004 0.000 2.380 2 K HA 0.448 4.768 4.320 0.000 0.000 0.267 2 K C 0.577 177.174 176.600 -0.004 0.000 0.990 2 K CA 1.050 57.334 56.287 -0.005 0.000 0.946 2 K CB 0.397 32.893 32.500 -0.006 0.000 0.937 2 K HN 1.633 nan 8.250 nan 0.000 0.491 3 G N 1.254 110.052 108.800 -0.004 0.000 2.384 3 G HA2 -0.039 3.921 3.960 0.000 0.000 0.150 3 G HA3 -0.039 3.921 3.960 0.000 0.000 0.150 3 G C -1.467 173.431 174.900 -0.003 0.000 1.269 3 G CA -0.752 44.346 45.100 -0.004 0.000 1.094 3 G HN 0.572 nan 8.290 nan 0.000 0.467 4 I N 1.859 122.427 120.570 -0.002 0.000 2.479 4 I HA 0.614 4.784 4.170 0.000 0.000 0.279 4 I C -0.217 175.899 176.117 -0.001 0.000 1.102 4 I CA -0.648 60.651 61.300 -0.002 0.000 1.196 4 I CB -0.249 37.750 38.000 -0.002 0.000 1.427 4 I HN 0.390 nan 8.210 nan 0.000 0.503 5 R N 3.733 124.232 120.500 -0.001 0.000 2.846 5 R HA 0.402 4.742 4.340 0.000 0.000 0.263 5 R C 0.467 176.767 176.300 -0.001 0.000 1.080 5 R CA -0.756 55.343 56.100 -0.001 0.000 0.961 5 R CB 0.877 31.177 30.300 -0.001 0.000 1.231 5 R HN 0.337 nan 8.270 nan 0.000 0.465 6 E N 1.755 121.956 120.200 0.000 0.000 1.999 6 E HA -0.089 4.261 4.350 0.000 0.000 0.194 6 E C 0.257 176.857 176.600 0.000 0.000 0.995 6 E CA 1.223 57.623 56.400 0.001 0.000 0.825 6 E CB -0.286 29.415 29.700 0.002 0.000 0.777 6 E HN 0.353 nan 8.360 nan 0.000 0.459 7 K N 2.047 122.447 120.400 0.000 0.000 2.524 7 K HA 0.049 4.369 4.320 0.000 0.000 0.279 7 K C -0.030 176.568 176.600 -0.003 0.000 0.993 7 K CA 0.052 56.339 56.287 -0.001 0.000 1.030 7 K CB 0.603 33.103 32.500 -0.000 0.000 0.891 7 K HN 0.099 nan 8.250 nan 0.000 0.488 8 I N 2.111 122.677 120.570 -0.005 0.000 2.571 8 I HA 0.169 4.339 4.170 0.000 0.000 0.289 8 I C -1.252 174.857 176.117 -0.013 0.000 1.115 8 I CA -0.828 60.467 61.300 -0.009 0.000 1.045 8 I CB 1.676 39.671 38.000 -0.009 0.000 1.238 8 I HN 0.725 nan 8.210 nan 0.000 0.424 9 K N 8.615 129.005 120.400 -0.016 0.000 2.276 9 K HA 0.591 4.911 4.320 0.000 0.000 0.285 9 K C -1.415 175.167 176.600 -0.030 0.000 1.062 9 K CA -0.260 56.014 56.287 -0.022 0.000 0.918 9 K CB 0.718 33.208 32.500 -0.017 0.000 1.055 9 K HN 0.732 nan 8.250 nan 0.000 0.477 10 L N 0.184 121.383 121.223 -0.040 0.000 2.445 10 L HA 0.608 4.948 4.340 0.000 0.000 0.262 10 L C -0.271 176.559 176.870 -0.067 0.000 0.974 10 L CA -1.495 53.315 54.840 -0.049 0.000 0.822 10 L CB 1.894 43.929 42.059 -0.040 0.000 1.339 10 L HN 0.352 nan 8.230 nan 0.000 0.409 11 V N -0.393 119.477 119.914 -0.074 0.000 2.785 11 V HA 0.600 4.720 4.120 0.000 0.000 0.300 11 V C 0.704 176.766 176.094 -0.052 0.000 1.062 11 V CA -0.087 62.166 62.300 -0.078 0.000 1.029 11 V CB 1.164 32.933 31.823 -0.090 0.000 1.024 11 V HN 0.950 nan 8.190 nan 0.000 0.477 12 S N 1.948 117.622 115.700 -0.044 0.000 2.602 12 S HA 0.458 4.928 4.470 0.000 0.000 0.257 12 S C 0.517 175.242 174.600 0.209 0.000 1.250 12 S CA 0.140 58.333 58.200 -0.012 0.000 0.986 12 S CB 0.743 63.854 63.200 -0.147 0.000 1.040 12 S HN 1.353 nan 8.310 nan 0.000 0.562 13 S N -0.736 115.067 115.700 0.172 0.000 2.769 13 S HA 0.378 4.848 4.470 0.000 0.000 0.150 13 S C 0.326 174.890 174.600 -0.059 0.000 1.034 13 S CA -0.047 58.285 58.200 0.221 0.000 1.096 13 S CB -0.425 62.967 63.200 0.319 0.000 1.567 13 S HN 0.773 nan 8.310 nan 0.000 0.435 14 A N 1.617 124.356 122.820 -0.135 0.000 2.084 14 A HA 0.397 4.717 4.320 0.000 0.000 0.221 14 A C 1.879 179.345 177.584 -0.196 0.000 1.161 14 A CA 2.089 54.048 52.037 -0.130 0.000 0.653 14 A CB -0.882 18.053 19.000 -0.109 0.000 0.802 14 A HN 2.047 nan 8.150 nan 0.000 0.457 15 G N -2.825 105.794 108.800 -0.302 0.000 2.992 15 G HA2 -0.261 3.699 3.960 0.000 0.000 0.229 15 G HA3 -0.261 3.699 3.960 0.000 0.000 0.229 15 G C 1.227 175.938 174.900 -0.315 0.000 1.969 15 G CA 0.836 45.784 45.100 -0.254 0.000 1.603 15 G HN 0.861 nan 8.290 nan 0.000 0.573 16 T N 1.904 116.301 114.554 -0.263 0.000 3.037 16 T HA 0.461 4.811 4.350 0.000 0.000 0.251 16 T C 1.480 175.969 174.700 -0.351 0.000 1.079 16 T CA 1.647 63.593 62.100 -0.257 0.000 1.067 16 T CB -0.766 67.996 68.868 -0.176 0.000 0.948 16 T HN 1.375 nan 8.240 nan 0.000 0.496 17 G N -0.057 108.532 108.800 -0.352 0.000 2.716 17 G HA2 0.119 4.079 3.960 0.000 0.000 0.251 17 G HA3 0.119 4.079 3.960 0.000 0.000 0.251 17 G C -0.064 174.578 174.900 -0.431 0.000 1.224 17 G CA -0.424 44.469 45.100 -0.344 0.000 0.891 17 G HN 0.531 nan 8.290 nan 0.000 0.561 18 H N 0.681 119.698 119.070 -0.090 0.000 2.770 18 H HA 0.163 4.719 4.556 0.000 0.000 0.315 18 H C 0.754 176.177 175.328 0.158 0.000 1.127 18 H CA -0.326 55.727 56.048 0.008 0.000 1.155 18 H CB -0.832 28.963 29.762 0.055 0.000 1.397 18 H HN 0.421 nan 8.280 nan 0.000 0.538 19 F N -0.452 119.579 119.950 0.135 0.000 2.157 19 F HA -0.384 4.143 4.527 0.000 0.000 0.312 19 F C 0.462 176.383 175.800 0.202 0.000 0.144 19 F CA 1.653 59.724 58.000 0.117 0.000 0.896 19 F CB -1.176 37.884 39.000 0.101 0.000 4.054 19 F HN 0.353 nan 8.300 nan 0.000 0.189 20 Y N 0.027 120.502 120.300 0.292 0.000 2.585 20 Y HA 0.151 4.701 4.550 -0.000 0.000 0.029 20 Y C -0.302 175.652 175.900 0.090 0.000 1.781 20 Y CA 0.598 58.783 58.100 0.142 0.000 1.362 20 Y CB -0.995 37.541 38.460 0.127 0.000 2.012 20 Y HN 0.975 nan 8.280 nan 0.000 0.266 21 T N 4.935 119.152 114.554 -0.561 0.000 3.478 21 T HA 0.293 4.643 4.350 0.000 0.000 0.436 21 T C -1.070 173.423 174.700 -0.344 0.000 1.554 21 T CA -0.358 61.422 62.100 -0.535 0.000 1.084 21 T CB 0.865 69.504 68.868 -0.380 0.000 1.531 21 T HN 0.685 nan 8.240 nan 0.000 0.452 22 T N 3.403 117.784 114.554 -0.287 0.000 2.772 22 T HA 0.699 5.049 4.350 0.000 0.000 0.288 22 T C -0.544 174.097 174.700 -0.099 0.000 0.994 22 T CA -0.523 61.489 62.100 -0.147 0.000 0.951 22 T CB 1.192 70.007 68.868 -0.089 0.000 0.933 22 T HN 0.599 nan 8.240 nan 0.000 0.447 23 T N 4.025 118.527 114.554 -0.086 0.000 3.335 23 T HA 0.362 4.712 4.350 0.000 0.000 0.321 23 T C -0.331 174.348 174.700 -0.035 0.000 0.960 23 T CA -1.219 60.850 62.100 -0.052 0.000 1.034 23 T CB 1.207 70.032 68.868 -0.071 0.000 1.040 23 T HN 0.516 nan 8.240 nan 0.000 0.454 24 K N 2.504 122.894 120.400 -0.016 0.000 2.120 24 K HA 0.635 4.955 4.320 0.000 0.000 0.245 24 K C -0.288 176.309 176.600 -0.004 0.000 1.024 24 K CA -0.697 55.584 56.287 -0.011 0.000 0.906 24 K CB 0.451 32.948 32.500 -0.005 0.000 1.051 24 K HN 0.311 nan 8.250 nan 0.000 0.491 25 N N 1.006 119.704 118.700 -0.003 0.000 2.572 25 N HA 0.073 4.813 4.740 0.000 0.000 0.287 25 N C -1.240 174.271 175.510 0.002 0.000 1.136 25 N CA -0.773 52.279 53.050 0.002 0.000 0.900 25 N CB 1.609 40.097 38.487 0.003 0.000 1.484 25 N HN 0.708 nan 8.380 nan 0.000 0.526 26 K N 1.474 121.876 120.400 0.004 0.000 2.187 26 K HA 0.252 4.572 4.320 0.000 0.000 0.247 26 K C 0.801 177.404 176.600 0.004 0.000 1.019 26 K CA -0.071 56.218 56.287 0.004 0.000 0.893 26 K CB 1.196 33.699 32.500 0.004 0.000 1.025 26 K HN 0.236 nan 8.250 nan 0.000 0.500 27 R N 0.041 120.543 120.500 0.003 0.000 2.189 27 R HA -0.023 4.317 4.340 0.000 0.000 0.218 27 R C 0.426 176.728 176.300 0.005 0.000 1.074 27 R CA 0.571 56.673 56.100 0.003 0.000 0.991 27 R CB -0.916 29.385 30.300 0.002 0.000 0.883 27 R HN 0.828 nan 8.270 nan 0.000 0.457 28 T N 2.149 116.706 114.554 0.005 0.000 2.831 28 T HA 0.018 4.368 4.350 0.000 0.000 0.291 28 T C -0.095 174.609 174.700 0.007 0.000 0.981 28 T CA -0.298 61.805 62.100 0.006 0.000 1.174 28 T CB 0.159 69.030 68.868 0.005 0.000 0.929 28 T HN -0.063 nan 8.240 nan 0.000 0.532 29 K N 5.570 125.974 120.400 0.007 0.000 2.552 29 K HA 0.105 4.425 4.320 0.000 0.000 0.276 29 K C -2.037 174.570 176.600 0.011 0.000 0.960 29 K CA -0.555 55.737 56.287 0.009 0.000 0.961 29 K CB -0.406 32.099 32.500 0.009 0.000 0.902 29 K HN 0.480 nan 8.250 nan 0.000 0.515 30 P HA 0.064 nan 4.420 nan 0.000 0.274 30 P C 0.190 177.500 177.300 0.015 0.000 1.246 30 P CA -0.430 62.679 63.100 0.016 0.000 0.795 30 P CB 0.787 32.499 31.700 0.020 0.000 1.006 31 E N 1.325 121.533 120.200 0.015 0.000 2.115 31 E HA 0.010 4.360 4.350 0.000 0.000 0.213 31 E C 0.252 176.862 176.600 0.017 0.000 0.936 31 E CA 0.470 56.877 56.400 0.013 0.000 0.947 31 E CB -0.439 29.267 29.700 0.009 0.000 1.169 31 E HN 0.089 nan 8.360 nan 0.000 0.497 32 K N 1.820 122.230 120.400 0.016 0.000 2.079 32 K HA 0.080 4.400 4.320 0.000 0.000 0.255 32 K C -0.702 175.917 176.600 0.031 0.000 1.114 32 K CA 0.189 56.488 56.287 0.019 0.000 1.056 32 K CB -0.751 31.758 32.500 0.014 0.000 1.176 32 K HN 0.128 nan 8.250 nan 0.000 0.353 33 L N 4.244 125.493 121.223 0.042 0.000 2.511 33 L HA 0.081 4.421 4.340 0.000 0.000 0.247 33 L C -0.231 176.686 176.870 0.078 0.000 1.180 33 L CA -0.065 54.815 54.840 0.066 0.000 0.919 33 L CB 0.074 42.166 42.059 0.055 0.000 1.095 33 L HN 0.608 nan 8.230 nan 0.000 0.534 34 E N 1.940 122.199 120.200 0.098 0.000 1.891 34 E HA -0.119 4.231 4.350 0.000 0.000 0.221 34 E C 0.735 177.398 176.600 0.105 0.000 0.927 34 E CA 1.810 58.270 56.400 0.099 0.000 0.909 34 E CB 0.127 29.911 29.700 0.139 0.000 0.807 34 E HN 0.477 nan 8.360 nan 0.000 0.591 35 L N -1.482 119.836 121.223 0.159 0.000 3.229 35 L HA 0.415 4.755 4.340 0.000 0.000 0.223 35 L C -0.276 176.492 176.870 -0.170 0.000 1.885 35 L CA -0.379 54.499 54.840 0.063 0.000 2.144 35 L CB -0.825 41.302 42.059 0.113 0.000 2.065 35 L HN 0.465 nan 8.230 nan 0.000 0.591 36 K N 0.213 120.352 120.400 -0.435 0.000 2.544 36 K HA 0.289 4.609 4.320 0.000 0.000 0.282 36 K C -1.136 175.015 176.600 -0.749 0.000 1.020 36 K CA -0.773 54.743 56.287 -1.285 0.000 0.830 36 K CB 0.773 32.944 32.500 -0.547 0.000 1.521 36 K HN 0.189 nan 8.250 nan 0.000 0.376 37 K N 0.235 120.329 120.400 -0.510 0.000 2.547 37 K HA -0.008 4.312 4.320 0.000 0.000 0.275 37 K C -0.754 175.935 176.600 0.150 0.000 1.001 37 K CA 1.020 57.335 56.287 0.048 0.000 1.111 37 K CB -0.321 32.254 32.500 0.126 0.000 0.832 37 K HN 0.306 nan 8.250 nan 0.000 0.485 38 F N 0.464 120.444 119.950 0.051 0.000 2.643 38 F HA 0.166 4.693 4.527 0.000 0.000 0.314 38 F C -0.362 175.472 175.800 0.056 0.000 1.096 38 F CA -1.095 56.931 58.000 0.043 0.000 0.953 38 F CB 2.013 41.041 39.000 0.045 0.000 1.345 38 F HN 0.459 nan 8.300 nan 0.000 0.468 39 D N 2.184 122.704 120.400 0.200 0.000 2.456 39 D HA 0.429 5.069 4.640 0.000 0.000 0.287 39 D C -2.573 173.818 176.300 0.151 0.000 1.186 39 D CA -1.520 52.563 54.000 0.140 0.000 0.916 39 D CB 0.423 41.273 40.800 0.083 0.000 1.029 39 D HN 0.050 nan 8.370 nan 0.000 0.498 40 P HA 0.047 nan 4.420 nan 0.000 0.270 40 P C -0.339 177.038 177.300 0.127 0.000 1.223 40 P CA -0.579 62.615 63.100 0.157 0.000 0.785 40 P CB 0.769 32.541 31.700 0.120 0.000 0.923 41 V N 2.603 122.608 119.914 0.151 0.000 2.399 41 V HA 0.131 4.251 4.120 0.000 0.000 0.245 41 V C 0.738 176.898 176.094 0.110 0.000 1.089 41 V CA 1.043 63.417 62.300 0.124 0.000 1.196 41 V CB -1.191 30.708 31.823 0.128 0.000 1.221 41 V HN 0.461 nan 8.190 nan 0.000 0.482 42 V N 4.580 124.536 119.914 0.070 0.000 3.336 42 V HA 0.391 4.511 4.120 0.000 0.000 0.312 42 V C -0.632 175.476 176.094 0.024 0.000 1.794 42 V CA -1.019 61.302 62.300 0.035 0.000 0.948 42 V CB 1.652 33.464 31.823 -0.019 0.000 0.974 42 V HN 0.593 nan 8.190 nan 0.000 0.485 43 R N 1.711 122.212 120.500 0.001 0.000 2.758 43 R HA 0.292 4.632 4.340 0.000 0.000 0.263 43 R C -0.107 176.210 176.300 0.028 0.000 1.010 43 R CA 0.190 56.296 56.100 0.009 0.000 1.114 43 R CB -0.052 30.242 30.300 -0.009 0.000 0.985 43 R HN 0.550 nan 8.270 nan 0.000 0.439 44 Q N 1.658 121.485 119.800 0.045 0.000 2.394 44 Q HA 0.026 4.366 4.340 0.000 0.000 0.248 44 Q C -0.332 175.744 176.000 0.126 0.000 0.992 44 Q CA -0.072 55.778 55.803 0.077 0.000 0.888 44 Q CB 0.353 29.134 28.738 0.072 0.000 1.257 44 Q HN 0.635 nan 8.270 nan 0.000 0.462 45 H N -0.857 118.229 119.070 0.027 0.000 2.630 45 H HA -0.165 4.391 4.556 0.000 0.000 0.301 45 H C -1.695 173.662 175.328 0.048 0.000 0.887 45 H CA 0.244 56.315 56.048 0.038 0.000 0.977 45 H CB -0.955 28.823 29.762 0.027 0.000 1.596 45 H HN 0.236 nan 8.280 nan 0.000 0.320 46 V N 6.147 125.962 119.914 -0.165 0.000 2.919 46 V HA 0.368 4.489 4.120 0.000 0.000 0.316 46 V C 1.440 177.450 176.094 -0.139 0.000 1.077 46 V CA -0.723 61.474 62.300 -0.172 0.000 0.977 46 V CB 1.938 33.717 31.823 -0.074 0.000 1.039 46 V HN 0.601 nan 8.190 nan 0.000 0.441 47 I N 1.687 122.182 120.570 -0.126 0.000 3.332 47 I HA -0.013 4.157 4.170 0.000 0.000 0.280 47 I C 0.461 176.612 176.117 0.057 0.000 1.285 47 I CA 0.712 61.973 61.300 -0.065 0.000 1.347 47 I CB -0.026 37.871 38.000 -0.172 0.000 1.353 47 I HN 0.843 nan 8.210 nan 0.000 0.611 48 Y N 0.239 120.529 120.300 -0.017 0.000 3.304 48 Y HA 0.589 5.139 4.550 -0.000 0.000 0.302 48 Y C -0.605 175.277 175.900 -0.030 0.000 1.660 48 Y CA -1.898 56.198 58.100 -0.007 0.000 0.779 48 Y CB -0.003 38.498 38.460 0.067 0.000 1.242 48 Y HN 0.356 nan 8.280 nan 0.000 0.741 49 K N 0.120 120.585 120.400 0.108 0.000 3.264 49 K HA -0.111 4.209 4.320 0.000 0.000 0.942 49 K C -0.592 176.018 176.600 0.017 0.000 1.073 49 K CA 0.401 56.695 56.287 0.012 0.000 1.228 49 K CB -0.979 31.438 32.500 -0.140 0.000 2.990 49 K HN 0.643 nan 8.250 nan 0.000 0.217 50 E N 0.589 120.796 120.200 0.011 0.000 2.347 50 E HA 0.015 4.365 4.350 0.000 0.000 0.196 50 E C 0.892 177.477 176.600 -0.025 0.000 1.008 50 E CA 1.019 57.387 56.400 -0.053 0.000 0.852 50 E CB 0.247 29.891 29.700 -0.094 0.000 0.783 50 E HN 0.614 nan 8.360 nan 0.000 0.505 51 A N 0.962 123.780 122.820 -0.003 0.000 2.466 51 A HA 0.314 4.634 4.320 0.000 0.000 0.238 51 A C 0.427 178.004 177.584 -0.013 0.000 1.074 51 A CA 0.304 52.337 52.037 -0.006 0.000 0.774 51 A CB 0.317 19.319 19.000 0.003 0.000 1.015 51 A HN 0.097 nan 8.150 nan 0.000 0.498 52 K N 0.000 120.388 120.400 -0.019 0.000 2.780 52 K HA 0.000 4.320 4.320 0.000 0.000 0.191 52 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 52 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 52 K HN 0.000 nan 8.250 nan 0.000 0.543