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 3ka5_1_B DATA FIRST_RESID 1 DATA SEQUENCE EIVKTKRFAI KPXSEEEAVL EXELLGHNFF VFQNGDSNEV NVVYKRKDGN DATA SEQUENCE YGLIEPELE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 I N 2.897 123.476 120.570 0.015 0.000 2.390 2 I HA 0.331 4.498 4.170 -0.005 0.000 0.283 2 I C -0.467 175.662 176.117 0.021 0.000 1.016 2 I CA -1.067 60.243 61.300 0.018 0.000 1.151 2 I CB 1.778 39.785 38.000 0.013 0.000 1.293 2 I HN -0.110 nan 8.210 nan 0.000 0.458 3 V N 7.111 127.042 119.914 0.028 0.000 2.368 3 V HA 0.199 4.316 4.120 -0.005 0.000 0.266 3 V C 0.359 176.475 176.094 0.037 0.000 1.045 3 V CA -0.700 61.619 62.300 0.032 0.000 0.899 3 V CB 0.514 32.359 31.823 0.037 0.000 1.006 3 V HN 0.615 nan 8.190 nan 0.000 0.470 4 K N 3.954 124.373 120.400 0.031 0.000 2.276 4 K HA 0.544 4.862 4.320 -0.005 0.000 0.285 4 K C 0.297 176.919 176.600 0.036 0.000 1.062 4 K CA -0.223 56.082 56.287 0.031 0.000 0.918 4 K CB 1.186 33.699 32.500 0.021 0.000 1.055 4 K HN 0.873 nan 8.250 nan 0.000 0.477 5 T N -0.546 114.035 114.554 0.045 0.000 2.906 5 T HA 0.355 4.703 4.350 -0.005 0.000 0.295 5 T C -0.651 174.076 174.700 0.045 0.000 1.075 5 T CA -1.105 61.026 62.100 0.052 0.000 1.005 5 T CB 1.803 70.716 68.868 0.075 0.000 1.136 5 T HN 0.426 nan 8.240 nan 0.000 0.498 6 K N 0.776 121.200 120.400 0.040 0.000 2.118 6 K HA 0.363 4.681 4.320 -0.005 0.000 0.267 6 K C 0.350 176.969 176.600 0.031 0.000 0.991 6 K CA -0.902 55.397 56.287 0.020 0.000 0.916 6 K CB 0.985 33.483 32.500 -0.004 0.000 1.041 6 K HN 0.696 nan 8.250 nan 0.000 0.455 7 R N 3.200 123.705 120.500 0.009 0.000 2.504 7 R HA -0.112 4.226 4.340 -0.005 0.000 0.291 7 R C 0.593 176.895 176.300 0.003 0.000 0.974 7 R CA 0.252 56.351 56.100 -0.001 0.000 1.077 7 R CB 0.162 30.441 30.300 -0.035 0.000 0.926 7 R HN 0.719 nan 8.270 nan 0.000 0.407 8 F N 3.582 123.458 119.950 -0.124 0.000 2.113 8 F HA 0.027 4.551 4.527 -0.005 0.000 0.297 8 F C 1.138 176.896 175.800 -0.070 0.000 1.103 8 F CA 1.705 59.649 58.000 -0.092 0.000 1.248 8 F CB 0.000 38.937 39.000 -0.105 0.000 0.999 8 F HN 0.647 nan 8.300 nan 0.000 0.475 9 A N 0.975 123.810 122.820 0.025 0.000 2.544 9 A HA 0.257 4.574 4.320 -0.005 0.000 0.301 9 A C 1.213 178.788 177.584 -0.015 0.000 1.368 9 A CA -0.197 51.864 52.037 0.040 0.000 1.045 9 A CB -1.010 18.034 19.000 0.072 0.000 1.129 9 A HN 0.495 nan 8.150 nan 0.000 0.540 10 I N 1.006 121.541 120.570 -0.057 0.000 2.286 10 I HA -0.133 4.034 4.170 -0.005 0.000 0.245 10 I C 0.959 177.071 176.117 -0.008 0.000 1.104 10 I CA 1.068 62.337 61.300 -0.052 0.000 1.397 10 I CB -0.084 37.864 38.000 -0.086 0.000 1.072 10 I HN 0.503 nan 8.210 nan 0.000 0.417 11 K N 1.383 121.792 120.400 0.015 0.000 2.174 11 K HA 0.349 4.666 4.320 -0.005 0.000 0.275 11 K C -2.119 174.527 176.600 0.078 0.000 1.015 11 K CA -1.636 54.672 56.287 0.035 0.000 0.933 11 K CB 0.296 32.813 32.500 0.028 0.000 1.025 11 K HN -0.141 nan 8.250 nan 0.000 0.463 15 E N 0.882 121.148 120.200 0.111 0.000 2.110 15 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 15 E C 1.085 177.583 176.600 -0.169 0.000 0.988 15 E CA 1.658 58.065 56.400 0.011 0.000 0.804 15 E CB -0.430 29.369 29.700 0.165 0.000 0.745 15 E HN 0.665 nan 8.360 nan 0.000 0.458 16 E N 1.293 121.427 120.200 -0.110 0.000 2.072 16 E HA -0.182 4.165 4.350 -0.005 0.000 0.191 16 E C 1.950 178.426 176.600 -0.208 0.000 0.985 16 E CA 1.405 57.717 56.400 -0.147 0.000 0.801 16 E CB -0.112 29.536 29.700 -0.087 0.000 0.750 16 E HN 0.447 nan 8.360 nan 0.000 0.452 17 E N 0.031 120.121 120.200 -0.183 0.000 2.150 17 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 17 E C 1.903 178.311 176.600 -0.320 0.000 0.985 17 E CA 0.890 57.171 56.400 -0.197 0.000 0.814 17 E CB -0.056 29.573 29.700 -0.118 0.000 0.752 17 E HN 0.255 nan 8.360 nan 0.000 0.466 18 A N 0.428 122.972 122.820 -0.460 0.000 1.898 18 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 18 A C 2.366 179.596 177.584 -0.589 0.000 1.181 18 A CA 1.278 52.931 52.037 -0.640 0.000 0.620 18 A CB -0.565 17.625 19.000 -1.351 0.000 0.819 18 A HN 0.214 nan 8.150 nan 0.000 0.442 19 V N -0.228 119.392 119.914 -0.490 0.000 2.343 19 V HA -0.217 3.900 4.120 -0.005 0.000 0.247 19 V C 2.484 178.272 176.094 -0.509 0.000 1.051 19 V CA 1.897 63.870 62.300 -0.545 0.000 1.036 19 V CB -0.751 30.671 31.823 -0.670 0.000 0.654 19 V HN 0.595 nan 8.190 nan 0.000 0.451 20 L N -0.026 120.953 121.223 -0.407 0.000 2.017 20 L HA -0.041 4.296 4.340 -0.005 0.000 0.208 20 L C 1.599 178.265 176.870 -0.340 0.000 1.073 20 L CA 1.677 56.332 54.840 -0.309 0.000 0.745 20 L CB -0.704 41.219 42.059 -0.226 0.000 0.894 20 L HN 0.279 nan 8.230 nan 0.000 0.432 24 L N 1.334 122.477 121.223 -0.133 0.000 2.131 24 L HA -0.014 4.324 4.340 -0.005 0.000 0.210 24 L C 2.348 179.176 176.870 -0.069 0.000 1.092 24 L CA 1.218 56.000 54.840 -0.096 0.000 0.759 24 L CB -0.275 41.719 42.059 -0.109 0.000 0.903 24 L HN 0.028 nan 8.230 nan 0.000 0.435 25 L N -0.788 120.388 121.223 -0.079 0.000 2.509 25 L HA 0.148 4.485 4.340 -0.005 0.000 0.222 25 L C 1.391 178.310 176.870 0.083 0.000 1.123 25 L CA 0.531 55.371 54.840 0.000 0.000 0.856 25 L CB -0.312 41.734 42.059 -0.023 0.000 0.985 25 L HN 0.455 nan 8.230 nan 0.000 0.456 26 G N -0.317 108.497 108.800 0.024 0.000 2.149 26 G HA2 -0.222 3.736 3.960 -0.005 0.000 0.235 26 G HA3 -0.222 3.736 3.960 -0.005 0.000 0.235 26 G C 0.124 174.963 174.900 -0.102 0.000 1.018 26 G CA -0.288 44.792 45.100 -0.033 0.000 0.728 26 G HN 0.437 nan 8.290 nan 0.000 0.508 27 H N -0.940 118.080 119.070 -0.083 0.000 2.544 27 H HA 0.325 4.879 4.556 -0.004 0.000 0.342 27 H C 1.206 176.525 175.328 -0.015 0.000 1.185 27 H CA -0.155 55.840 56.048 -0.088 0.000 1.264 27 H CB 1.151 30.826 29.762 -0.145 0.000 1.607 27 H HN 0.238 nan 8.280 nan 0.000 0.550 28 N N 0.220 118.989 118.700 0.115 0.000 2.356 28 N HA 0.033 4.770 4.740 -0.005 0.000 0.178 28 N C -0.631 175.123 175.510 0.405 0.000 1.075 28 N CA 0.208 53.395 53.050 0.228 0.000 0.889 28 N CB 0.629 39.258 38.487 0.237 0.000 0.999 28 N HN 0.272 nan 8.380 nan 0.000 0.464 29 F N -1.674 118.452 119.950 0.293 0.000 2.668 29 F HA 0.614 5.138 4.527 -0.005 0.000 0.309 29 F C -1.903 174.120 175.800 0.371 0.000 1.117 29 F CA -1.585 56.609 58.000 0.325 0.000 0.951 29 F CB 1.067 40.218 39.000 0.253 0.000 1.323 29 F HN -0.296 nan 8.300 nan 0.000 0.451 30 F N 2.529 122.670 119.950 0.319 0.000 2.607 30 F HA 0.681 5.207 4.527 -0.002 0.000 0.322 30 F C -1.760 174.253 175.800 0.356 0.000 1.176 30 F CA -0.956 57.128 58.000 0.139 0.000 0.977 30 F CB 1.788 40.794 39.000 0.010 0.000 1.242 30 F HN 0.547 nan 8.300 nan 0.000 0.465 31 V N 7.416 127.291 119.914 -0.066 0.000 2.465 31 V HA 0.543 4.660 4.120 -0.005 0.000 0.279 31 V C -0.403 175.646 176.094 -0.075 0.000 1.045 31 V CA -0.356 61.968 62.300 0.040 0.000 0.938 31 V CB 0.875 32.716 31.823 0.030 0.000 0.986 31 V HN 0.625 nan 8.190 nan 0.000 0.467 32 F N 2.042 121.917 119.950 -0.126 0.000 2.686 32 F HA 0.697 5.223 4.527 -0.002 0.000 0.311 32 F C -0.788 175.006 175.800 -0.010 0.000 1.128 32 F CA -1.435 56.515 58.000 -0.085 0.000 0.946 32 F CB 2.001 41.032 39.000 0.051 0.000 1.336 32 F HN 0.367 nan 8.300 nan 0.000 0.457 33 Q N 2.714 122.494 119.800 -0.033 0.000 2.349 33 Q HA 0.248 4.586 4.340 -0.005 0.000 0.254 33 Q C -0.929 175.024 176.000 -0.079 0.000 0.980 33 Q CA -0.210 55.518 55.803 -0.124 0.000 0.924 33 Q CB 0.551 29.279 28.738 -0.017 0.000 1.209 33 Q HN 0.610 nan 8.270 nan 0.000 0.445 34 N N 3.001 121.525 118.700 -0.293 0.000 2.431 34 N HA 0.066 4.803 4.740 -0.005 0.000 0.265 34 N C 0.604 176.140 175.510 0.042 0.000 1.184 34 N CA 0.578 53.591 53.050 -0.061 0.000 0.943 34 N CB 1.162 39.558 38.487 -0.151 0.000 1.080 34 N HN 0.883 nan 8.380 nan 0.000 0.477 35 G N 2.566 111.439 108.800 0.122 0.000 2.598 35 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.215 35 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.215 35 G C 0.997 175.929 174.900 0.053 0.000 1.131 35 G CA 0.137 45.283 45.100 0.076 0.000 0.785 35 G HN 0.708 nan 8.290 nan 0.000 0.539 36 D N 0.851 121.287 120.400 0.061 0.000 2.183 36 D HA -0.091 4.546 4.640 -0.005 0.000 0.205 36 D C 2.274 178.589 176.300 0.023 0.000 0.962 36 D CA 1.448 55.474 54.000 0.043 0.000 0.849 36 D CB 0.135 40.969 40.800 0.055 0.000 0.978 36 D HN 0.398 nan 8.370 nan 0.000 0.488 37 S N -1.120 114.587 115.700 0.011 0.000 2.603 37 S HA 0.158 4.625 4.470 -0.005 0.000 0.232 37 S C 0.499 175.089 174.600 -0.017 0.000 1.016 37 S CA -0.135 58.062 58.200 -0.005 0.000 0.976 37 S CB -0.225 62.968 63.200 -0.012 0.000 0.921 37 S HN 0.341 nan 8.310 nan 0.000 0.516 38 N N 1.226 119.916 118.700 -0.017 0.000 2.741 38 N HA -0.160 4.577 4.740 -0.005 0.000 0.251 38 N C -0.950 174.532 175.510 -0.047 0.000 1.112 38 N CA 0.972 54.007 53.050 -0.024 0.000 0.750 38 N CB -0.896 37.582 38.487 -0.014 0.000 1.119 38 N HN 0.687 nan 8.380 nan 0.000 0.561 39 E N -0.048 120.107 120.200 -0.074 0.000 2.299 39 E HA 0.500 4.847 4.350 -0.005 0.000 0.265 39 E C -0.338 176.159 176.600 -0.172 0.000 0.911 39 E CA -0.918 55.424 56.400 -0.096 0.000 0.789 39 E CB 2.347 32.001 29.700 -0.077 0.000 1.246 39 E HN -0.122 nan 8.360 nan 0.000 0.427 40 V N 2.842 122.658 119.914 -0.162 0.000 2.572 40 V HA 0.119 4.236 4.120 -0.005 0.000 0.291 40 V C -0.130 175.803 176.094 -0.268 0.000 1.039 40 V CA 0.025 62.189 62.300 -0.226 0.000 1.055 40 V CB 0.397 32.139 31.823 -0.135 0.000 0.969 40 V HN 0.590 nan 8.190 nan 0.000 0.482 41 N N 2.591 121.007 118.700 -0.472 0.000 2.509 41 N HA 0.748 5.485 4.740 -0.005 0.000 0.280 41 N C -1.334 174.087 175.510 -0.147 0.000 1.306 41 N CA -0.480 52.357 53.050 -0.356 0.000 0.782 41 N CB 2.253 40.428 38.487 -0.520 0.000 1.493 41 N HN 0.315 nan 8.380 nan 0.000 0.498 42 V N 0.689 120.692 119.914 0.149 0.000 2.569 42 V HA 0.465 4.582 4.120 -0.005 0.000 0.301 42 V C -0.370 176.024 176.094 0.500 0.000 1.044 42 V CA -0.895 61.620 62.300 0.358 0.000 0.874 42 V CB 1.623 33.592 31.823 0.243 0.000 1.002 42 V HN 0.511 nan 8.190 nan 0.000 0.424 43 V N 3.128 123.389 119.914 0.579 0.000 2.713 43 V HA 0.917 5.035 4.120 -0.005 0.000 0.307 43 V C -0.766 175.629 176.094 0.502 0.000 1.052 43 V CA -0.658 61.895 62.300 0.422 0.000 0.967 43 V CB 1.368 33.323 31.823 0.220 0.000 1.019 43 V HN 1.008 nan 8.190 nan 0.000 0.459 44 Y N -0.215 120.263 120.300 0.296 0.000 2.656 44 Y HA 0.726 5.274 4.550 -0.005 0.000 0.334 44 Y C -0.824 175.263 175.900 0.311 0.000 1.179 44 Y CA -1.504 56.781 58.100 0.309 0.000 1.050 44 Y CB 1.823 40.442 38.460 0.266 0.000 1.308 44 Y HN 0.717 nan 8.280 nan 0.000 0.456 45 K N 2.551 123.164 120.400 0.354 0.000 2.211 45 K HA 0.517 4.834 4.320 -0.005 0.000 0.275 45 K C -1.012 175.692 176.600 0.172 0.000 1.024 45 K CA -0.828 55.556 56.287 0.163 0.000 0.887 45 K CB 0.845 33.443 32.500 0.163 0.000 1.084 45 K HN 0.907 nan 8.250 nan 0.000 0.463 46 R N 2.896 123.403 120.500 0.012 0.000 2.514 46 R HA 0.327 4.665 4.340 -0.005 0.000 0.301 46 R C -0.516 175.787 176.300 0.005 0.000 0.962 46 R CA -1.151 55.009 56.100 0.100 0.000 0.882 46 R CB 1.026 31.400 30.300 0.123 0.000 1.143 46 R HN 0.209 nan 8.270 nan 0.000 0.452 47 K N 2.324 122.745 120.400 0.036 0.000 1.985 47 K HA -0.078 4.239 4.320 -0.005 0.000 0.234 47 K C -0.480 176.113 176.600 -0.011 0.000 1.140 47 K CA 0.839 57.128 56.287 0.004 0.000 1.141 47 K CB -0.224 32.288 32.500 0.019 0.000 1.165 47 K HN 0.809 nan 8.250 nan 0.000 0.301 48 D N -0.675 119.698 120.400 -0.046 0.000 2.456 48 D HA 0.024 4.661 4.640 -0.005 0.000 0.530 48 D C 0.889 177.138 176.300 -0.085 0.000 1.034 48 D CA 0.948 54.919 54.000 -0.049 0.000 1.092 48 D CB 0.077 40.856 40.800 -0.034 0.000 1.552 48 D HN 0.398 nan 8.370 nan 0.000 0.388 49 G N 0.325 109.043 108.800 -0.136 0.000 2.317 49 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.227 49 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.227 49 G C 0.450 175.156 174.900 -0.322 0.000 1.042 49 G CA 0.178 45.165 45.100 -0.188 0.000 0.623 49 G HN 0.352 nan 8.290 nan 0.000 0.509 50 N N -0.110 118.433 118.700 -0.262 0.000 2.364 50 N HA 0.577 5.314 4.740 -0.005 0.000 0.264 50 N C -0.661 174.568 175.510 -0.470 0.000 1.263 50 N CA 0.258 53.137 53.050 -0.285 0.000 0.959 50 N CB 0.296 38.713 38.487 -0.116 0.000 1.204 50 N HN 0.266 nan 8.380 nan 0.000 0.550 51 Y N -1.234 118.992 120.300 -0.123 0.000 2.509 51 Y HA 0.539 5.086 4.550 -0.005 0.000 0.341 51 Y C 0.872 176.579 175.900 -0.322 0.000 1.038 51 Y CA -0.830 57.142 58.100 -0.214 0.000 1.089 51 Y CB 1.741 40.113 38.460 -0.146 0.000 1.241 51 Y HN 0.457 nan 8.280 nan 0.000 0.468 52 G N 1.322 109.802 108.800 -0.534 0.000 2.453 52 G HA2 0.594 4.551 3.960 -0.005 0.000 0.323 52 G HA3 0.594 4.551 3.960 -0.005 0.000 0.323 52 G C -2.213 172.518 174.900 -0.281 0.000 1.198 52 G CA -0.675 44.049 45.100 -0.626 0.000 0.959 52 G HN 0.493 nan 8.290 nan 0.000 0.482 53 L N 1.710 122.959 121.223 0.043 0.000 2.372 53 L HA 0.629 4.966 4.340 -0.005 0.000 0.274 53 L C -0.782 176.228 176.870 0.232 0.000 0.988 53 L CA -0.666 54.287 54.840 0.188 0.000 0.833 53 L CB 1.419 43.574 42.059 0.159 0.000 1.236 53 L HN 0.432 nan 8.230 nan 0.000 0.410 54 I N 4.554 125.288 120.570 0.272 0.000 2.331 54 I HA 0.400 4.568 4.170 -0.005 0.000 0.292 54 I C -0.214 175.960 176.117 0.095 0.000 0.998 54 I CA -0.354 61.056 61.300 0.183 0.000 1.267 54 I CB 1.211 39.308 38.000 0.162 0.000 1.386 54 I HN 0.620 nan 8.210 nan 0.000 0.476 55 E N 7.167 127.402 120.200 0.060 0.000 2.277 55 E HA 0.336 4.683 4.350 -0.005 0.000 0.266 55 E C -1.754 174.849 176.600 0.005 0.000 0.901 55 E CA -1.624 54.786 56.400 0.017 0.000 0.782 55 E CB 1.687 31.400 29.700 0.021 0.000 1.228 55 E HN 0.402 nan 8.360 nan 0.000 0.424 56 P HA -0.036 nan 4.420 nan 0.000 0.221 56 P C -0.422 176.874 177.300 -0.006 0.000 1.150 56 P CA 1.101 64.192 63.100 -0.014 0.000 0.800 56 P CB 0.681 32.365 31.700 -0.026 0.000 0.787 57 E N -1.545 118.653 120.200 -0.003 0.000 2.423 57 E HA 0.458 4.805 4.350 -0.005 0.000 0.280 57 E C -1.072 175.532 176.600 0.007 0.000 1.030 57 E CA -0.856 55.544 56.400 0.002 0.000 0.812 57 E CB 1.439 31.138 29.700 -0.002 0.000 1.313 57 E HN -0.123 nan 8.360 nan 0.000 0.456 58 L N 1.914 123.143 121.223 0.010 0.000 2.292 58 L HA 0.373 4.710 4.340 -0.005 0.000 0.284 58 L C 0.153 177.030 176.870 0.011 0.000 1.065 58 L CA -0.296 54.553 54.840 0.014 0.000 0.806 58 L CB 0.694 42.762 42.059 0.016 0.000 1.175 58 L HN 0.460 nan 8.230 nan 0.000 0.431 59 E N 0.000 120.208 120.200 0.013 0.000 0.000 59 E HA 0.000 4.347 4.350 -0.005 0.000 0.000 59 E CA 0.000 56.406 56.400 0.010 0.000 0.000 59 E CB 0.000 29.707 29.700 0.011 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000