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 3ofo_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.948 176.117 -0.282 0.000 1.063 3 I CA 0.000 60.950 61.300 -0.583 0.000 1.566 3 I CB 0.000 37.811 38.000 -0.314 0.000 1.214 4 K N 3.394 123.710 120.400 -0.141 0.000 2.221 4 K HA 0.814 5.134 4.320 0.000 0.000 0.243 4 K C -0.459 176.179 176.600 0.064 0.000 0.968 4 K CA -0.716 55.558 56.287 -0.022 0.000 0.846 4 K CB 2.094 34.586 32.500 -0.013 0.000 1.141 4 K HN 0.042 nan 8.250 nan 0.000 0.434 5 V N -1.353 118.593 119.914 0.053 0.000 3.049 5 V HA 0.657 4.777 4.120 0.000 0.000 0.309 5 V C -0.928 175.182 176.094 0.027 0.000 1.148 5 V CA -1.153 61.181 62.300 0.056 0.000 0.990 5 V CB 1.974 33.837 31.823 0.067 0.000 1.039 5 V HN 0.792 nan 8.190 nan 0.000 0.430 6 R N 1.250 121.749 120.500 -0.003 0.000 2.984 6 R HA 0.317 4.658 4.340 0.000 0.000 0.252 6 R C -0.982 175.268 176.300 -0.084 0.000 1.842 6 R CA -0.518 55.576 56.100 -0.010 0.000 1.389 6 R CB 1.447 31.748 30.300 0.002 0.000 1.454 6 R HN 0.789 nan 8.270 nan 0.000 0.578 7 E N 1.637 121.737 120.200 -0.166 0.000 2.360 7 E HA 0.062 4.412 4.350 0.000 0.000 0.269 7 E C 0.234 176.535 176.600 -0.499 0.000 1.022 7 E CA 0.124 56.172 56.400 -0.586 0.000 0.887 7 E CB 1.318 30.271 29.700 -1.244 0.000 0.990 7 E HN 0.407 nan 8.360 nan 0.000 0.426 8 N N 2.119 120.532 118.700 -0.479 0.000 2.075 8 N HA -0.114 4.626 4.740 0.000 0.000 0.192 8 N C 1.374 177.032 175.510 0.246 0.000 1.081 8 N CA 0.633 53.629 53.050 -0.090 0.000 0.985 8 N CB 0.192 38.633 38.487 -0.077 0.000 1.154 8 N HN 0.523 nan 8.380 nan 0.000 0.484 9 E N 0.849 121.186 120.200 0.228 0.000 2.067 9 E HA 0.150 4.500 4.350 0.000 0.000 0.194 9 E C -1.889 174.961 176.600 0.417 0.000 0.950 9 E CA -0.111 56.465 56.400 0.292 0.000 0.872 9 E CB -1.412 28.368 29.700 0.134 0.000 0.877 9 E HN 0.281 nan 8.360 nan 0.000 0.470 10 P HA 0.226 nan 4.420 nan 0.000 0.282 10 P C -0.648 176.991 177.300 0.564 0.000 1.262 10 P CA 0.073 63.348 63.100 0.292 0.000 0.773 10 P CB 0.107 31.898 31.700 0.151 0.000 0.879 11 F N -0.049 119.903 119.950 0.003 0.000 2.310 11 F HA 0.180 4.707 4.527 0.000 0.000 0.317 11 F C -1.192 174.610 175.800 0.005 0.000 0.871 11 F CA -0.703 57.299 58.000 0.004 0.000 0.901 11 F CB -0.442 38.561 39.000 0.005 0.000 4.010 11 F HN 0.271 nan 8.300 nan 0.000 0.172 12 D N -0.387 119.886 120.400 -0.211 0.000 2.092 12 D HA 0.027 4.667 4.640 0.000 0.000 0.775 12 D C -0.323 175.962 176.300 -0.025 0.000 0.464 12 D CA 0.754 54.558 54.000 -0.326 0.000 1.291 12 D CB 0.522 41.165 40.800 -0.261 0.000 1.165 12 D HN 0.518 nan 8.370 nan 0.000 0.355 13 V N 1.135 121.092 119.914 0.073 0.000 3.376 13 V HA 0.457 4.577 4.120 0.000 0.000 0.303 13 V C 1.627 177.810 176.094 0.149 0.000 1.100 13 V CA 1.040 63.393 62.300 0.089 0.000 1.126 13 V CB 1.419 33.289 31.823 0.078 0.000 1.085 13 V HN 0.242 nan 8.190 nan 0.000 0.480 14 A N 3.293 126.176 122.820 0.105 0.000 1.832 14 A HA 0.077 4.397 4.320 0.000 0.000 0.214 14 A C 1.203 178.849 177.584 0.103 0.000 1.204 14 A CA 1.652 53.753 52.037 0.108 0.000 0.606 14 A CB -0.706 18.338 19.000 0.073 0.000 0.849 14 A HN 1.458 nan 8.150 nan 0.000 0.445 15 L N -2.484 118.784 121.223 0.076 0.000 4.140 15 L HA -0.164 4.176 4.340 0.000 0.000 0.406 15 L C 0.596 177.499 176.870 0.055 0.000 1.175 15 L CA 0.819 55.691 54.840 0.055 0.000 0.939 15 L CB -1.906 40.180 42.059 0.045 0.000 2.105 15 L HN 0.559 nan 8.230 nan 0.000 0.803 16 R N 0.754 121.297 120.500 0.073 0.000 3.070 16 R HA 0.348 4.688 4.340 0.000 0.000 0.252 16 R C 1.104 177.466 176.300 0.103 0.000 1.370 16 R CA -0.465 55.697 56.100 0.104 0.000 1.482 16 R CB 0.230 30.593 30.300 0.105 0.000 1.220 16 R HN 0.260 nan 8.270 nan 0.000 0.622 17 R N 1.710 122.265 120.500 0.091 0.000 2.310 17 R HA 0.019 4.359 4.340 0.000 0.000 0.202 17 R C 1.117 177.508 176.300 0.152 0.000 0.933 17 R CA 0.208 56.359 56.100 0.084 0.000 1.054 17 R CB 0.122 30.446 30.300 0.040 0.000 0.985 17 R HN 0.544 nan 8.270 nan 0.000 0.489 18 F N 1.900 121.850 119.950 -0.001 0.000 2.134 18 F HA -0.230 4.297 4.527 0.000 0.000 0.299 18 F C 1.685 177.484 175.800 -0.001 0.000 1.097 18 F CA 0.942 58.940 58.000 -0.003 0.000 1.264 18 F CB 0.330 39.327 39.000 -0.006 0.000 1.001 18 F HN -0.093 nan 8.300 nan 0.000 0.479 19 K N 0.419 120.927 120.400 0.179 0.000 2.288 19 K HA -0.063 4.257 4.320 0.000 0.000 0.201 19 K C 1.396 178.033 176.600 0.062 0.000 1.048 19 K CA 0.662 56.975 56.287 0.043 0.000 0.956 19 K CB -0.445 32.062 32.500 0.011 0.000 0.746 19 K HN 0.303 nan 8.250 nan 0.000 0.461 20 R N 0.368 120.922 120.500 0.090 0.000 2.319 20 R HA 0.061 4.401 4.340 0.000 0.000 0.204 20 R C 1.628 177.973 176.300 0.075 0.000 0.954 20 R CA 0.297 56.437 56.100 0.066 0.000 1.066 20 R CB -0.264 30.070 30.300 0.057 0.000 0.991 20 R HN 0.085 nan 8.270 nan 0.000 0.486 21 S N -1.389 114.381 115.700 0.117 0.000 2.512 21 S HA 0.095 4.565 4.470 0.000 0.000 0.216 21 S C 1.018 175.675 174.600 0.095 0.000 1.006 21 S CA 0.030 58.305 58.200 0.126 0.000 0.915 21 S CB 0.306 63.641 63.200 0.225 0.000 0.824 21 S HN 0.398 nan 8.310 nan 0.000 0.497 22 C N -0.582 118.757 119.300 0.064 0.000 3.337 22 C HA 0.390 4.850 4.460 0.000 0.000 0.136 22 C C 1.350 176.342 174.990 0.003 0.000 2.675 22 C CA -0.579 58.455 59.018 0.027 0.000 0.861 22 C CB -0.690 27.056 27.740 0.011 0.000 1.366 22 C HN 0.444 nan 8.230 nan 0.000 0.677 23 E N 1.466 121.653 120.200 -0.023 0.000 4.494 23 E HA -0.023 4.327 4.350 0.000 0.000 0.580 23 E C 0.513 177.107 176.600 -0.010 0.000 0.917 23 E CA 0.714 57.098 56.400 -0.025 0.000 3.932 23 E CB -0.178 29.492 29.700 -0.050 0.000 2.079 23 E HN 0.424 nan 8.360 nan 0.000 0.319 24 K N -1.052 119.340 120.400 -0.012 0.000 2.262 24 K HA -0.379 3.941 4.320 0.000 0.000 0.128 24 K C 1.248 177.852 176.600 0.006 0.000 1.418 24 K CA 1.171 57.457 56.287 -0.002 0.000 0.647 24 K CB -1.046 31.456 32.500 0.003 0.000 0.516 24 K HN 0.527 nan 8.250 nan 0.000 0.989 25 A N 0.434 123.260 122.820 0.011 0.000 2.104 25 A HA -0.184 4.137 4.320 0.000 0.000 0.223 25 A C 1.985 179.580 177.584 0.018 0.000 1.164 25 A CA 2.959 55.006 52.037 0.016 0.000 0.659 25 A CB -1.193 17.817 19.000 0.017 0.000 0.808 25 A HN 0.787 nan 8.150 nan 0.000 0.465 26 G N -0.433 108.376 108.800 0.014 0.000 2.808 26 G HA2 -0.113 3.847 3.960 0.000 0.000 0.211 26 G HA3 -0.113 3.847 3.960 0.000 0.000 0.211 26 G C 1.418 176.326 174.900 0.013 0.000 1.364 26 G CA 1.878 46.986 45.100 0.013 0.000 0.824 26 G HN 0.604 nan 8.290 nan 0.000 0.630 27 V N 0.494 120.413 119.914 0.008 0.000 2.719 27 V HA 0.086 4.206 4.120 0.000 0.000 0.252 27 V C 2.783 178.887 176.094 0.016 0.000 1.065 27 V CA 0.811 63.116 62.300 0.009 0.000 1.086 27 V CB -0.523 31.299 31.823 -0.001 0.000 0.700 27 V HN 0.290 nan 8.190 nan 0.000 0.467 28 L N 0.537 121.768 121.223 0.013 0.000 2.056 28 L HA -0.057 4.283 4.340 0.000 0.000 0.207 28 L C 2.674 179.559 176.870 0.024 0.000 1.078 28 L CA 1.497 56.345 54.840 0.014 0.000 0.749 28 L CB -0.490 41.574 42.059 0.008 0.000 0.901 28 L HN 0.383 nan 8.230 nan 0.000 0.433 29 A N -0.934 121.903 122.820 0.029 0.000 2.121 29 A HA -0.199 4.121 4.320 0.000 0.000 0.218 29 A C 2.092 179.713 177.584 0.061 0.000 1.154 29 A CA 1.293 53.353 52.037 0.038 0.000 0.679 29 A CB -0.308 18.714 19.000 0.037 0.000 0.795 29 A HN 0.506 nan 8.150 nan 0.000 0.458 30 E N 0.111 120.350 120.200 0.064 0.000 2.004 30 E HA -0.055 4.295 4.350 0.000 0.000 0.192 30 E C 0.051 176.718 176.600 0.112 0.000 0.987 30 E CA 1.135 57.595 56.400 0.101 0.000 0.822 30 E CB -0.001 29.738 29.700 0.065 0.000 0.779 30 E HN 0.243 nan 8.360 nan 0.000 0.458 31 V N 2.443 122.401 119.914 0.072 0.000 2.180 31 V HA 0.119 4.239 4.120 0.000 0.000 0.238 31 V C 0.795 176.913 176.094 0.041 0.000 1.337 31 V CA 0.730 63.067 62.300 0.061 0.000 1.338 31 V CB -0.635 31.211 31.823 0.038 0.000 1.431 31 V HN 0.299 nan 8.190 nan 0.000 0.498 32 R N 2.288 122.811 120.500 0.039 0.000 2.493 32 R HA 0.330 4.670 4.340 0.000 0.000 0.404 32 R C 0.185 176.480 176.300 -0.008 0.000 0.834 32 R CA -0.223 55.886 56.100 0.015 0.000 1.056 32 R CB 0.489 30.799 30.300 0.017 0.000 1.620 32 R HN 0.639 nan 8.270 nan 0.000 0.570 33 R N 0.021 120.508 120.500 -0.023 0.000 3.304 33 R HA 0.284 4.624 4.340 0.000 0.000 0.262 33 R C -1.055 175.188 176.300 -0.094 0.000 0.972 33 R CA -0.803 55.254 56.100 -0.071 0.000 0.829 33 R CB 0.851 31.081 30.300 -0.117 0.000 1.583 33 R HN 0.101 nan 8.270 nan 0.000 0.422 34 R N 1.781 122.190 120.500 -0.152 0.000 2.474 34 R HA -0.126 4.214 4.340 0.000 0.000 0.275 34 R C 0.928 177.170 176.300 -0.098 0.000 0.945 34 R CA 0.428 56.445 56.100 -0.139 0.000 1.115 34 R CB 0.207 30.382 30.300 -0.207 0.000 0.874 34 R HN 0.547 nan 8.270 nan 0.000 0.421 35 E N 1.689 121.910 120.200 0.034 0.000 2.279 35 E HA -0.290 4.060 4.350 0.000 0.000 0.205 35 E C 0.426 177.184 176.600 0.264 0.000 1.028 35 E CA 1.618 58.109 56.400 0.151 0.000 0.830 35 E CB -0.135 29.727 29.700 0.270 0.000 0.736 35 E HN 0.549 nan 8.360 nan 0.000 0.478 36 F N -2.401 117.605 119.950 0.094 0.000 2.538 36 F HA -0.514 4.013 4.527 0.000 0.000 0.738 36 F C 1.417 177.330 175.800 0.189 0.000 0.485 36 F CA 2.277 60.333 58.000 0.092 0.000 0.736 36 F CB -1.419 37.610 39.000 0.049 0.000 1.600 36 F HN 0.233 nan 8.300 nan 0.000 0.275 37 Y N -1.283 119.163 120.300 0.244 0.000 2.847 37 Y HA -0.421 4.129 4.550 0.000 0.000 0.469 37 Y C 1.292 177.247 175.900 0.092 0.000 1.185 37 Y CA 1.704 59.875 58.100 0.119 0.000 2.602 37 Y CB -1.424 37.084 38.460 0.080 0.000 1.192 37 Y HN 0.292 nan 8.280 nan 0.000 0.620 38 E N 1.142 121.595 120.200 0.420 0.000 2.411 38 E HA 0.209 4.559 4.350 0.000 0.000 0.204 38 E C 0.776 177.483 176.600 0.179 0.000 1.059 38 E CA 0.250 56.792 56.400 0.237 0.000 1.112 38 E CB 0.340 30.153 29.700 0.188 0.000 1.168 38 E HN 0.343 nan 8.360 nan 0.000 0.445 39 K N -0.222 120.322 120.400 0.240 0.000 2.244 39 K HA 0.115 4.435 4.320 0.000 0.000 0.200 39 K C -1.088 175.591 176.600 0.131 0.000 1.052 39 K CA 0.205 56.653 56.287 0.268 0.000 0.980 39 K CB 0.042 32.887 32.500 0.574 0.000 0.838 39 K HN 0.109 nan 8.250 nan 0.000 0.481 40 P HA -0.133 nan 4.420 nan 0.000 0.222 40 P C 0.784 178.049 177.300 -0.057 0.000 1.147 40 P CA 1.297 64.308 63.100 -0.148 0.000 0.790 40 P CB -0.075 31.514 31.700 -0.186 0.000 0.780 41 T N -3.193 111.364 114.554 0.004 0.000 2.962 41 T HA -0.111 4.239 4.350 0.000 0.000 0.270 41 T C 1.828 176.536 174.700 0.012 0.000 1.088 41 T CA 1.960 64.067 62.100 0.012 0.000 1.127 41 T CB -1.313 67.578 68.868 0.039 0.000 0.883 41 T HN 0.250 nan 8.240 nan 0.000 0.493 42 T N -1.076 113.492 114.554 0.023 0.000 3.034 42 T HA 0.227 4.577 4.350 0.000 0.000 0.248 42 T C 1.725 176.432 174.700 0.011 0.000 1.040 42 T CA 0.087 62.202 62.100 0.025 0.000 1.107 42 T CB -0.011 68.886 68.868 0.048 0.000 0.932 42 T HN 0.380 nan 8.240 nan 0.000 0.474 43 E N 1.013 121.207 120.200 -0.010 0.000 1.999 43 E HA -0.010 4.340 4.350 0.000 0.000 0.194 43 E C 2.141 178.707 176.600 -0.057 0.000 0.995 43 E CA 0.877 57.251 56.400 -0.044 0.000 0.825 43 E CB -0.015 29.600 29.700 -0.141 0.000 0.777 43 E HN 0.237 nan 8.360 nan 0.000 0.459 44 R N 0.892 121.340 120.500 -0.086 0.000 2.357 44 R HA -0.049 4.291 4.340 0.000 0.000 0.202 44 R C 1.690 177.965 176.300 -0.040 0.000 1.047 44 R CA 0.554 56.612 56.100 -0.070 0.000 1.034 44 R CB -0.086 30.161 30.300 -0.087 0.000 0.875 44 R HN -0.018 nan 8.270 nan 0.000 0.473 45 K N 0.397 120.780 120.400 -0.028 0.000 2.044 45 K HA 0.028 4.348 4.320 0.000 0.000 0.204 45 K C 1.412 178.006 176.600 -0.011 0.000 1.045 45 K CA 1.038 57.316 56.287 -0.014 0.000 0.951 45 K CB 0.159 32.656 32.500 -0.005 0.000 0.738 45 K HN -0.087 nan 8.250 nan 0.000 0.443 46 R N -0.248 120.247 120.500 -0.008 0.000 2.555 46 R HA 0.230 4.570 4.340 0.000 0.000 0.272 46 R C 0.331 176.627 176.300 -0.008 0.000 1.089 46 R CA 0.319 56.416 56.100 -0.004 0.000 1.126 46 R CB 0.072 30.374 30.300 0.003 0.000 1.250 46 R HN 0.242 nan 8.270 nan 0.000 0.551 47 A N -0.357 122.454 122.820 -0.015 0.000 2.308 47 A HA 0.111 4.431 4.320 0.000 0.000 0.217 47 A C 1.537 179.112 177.584 -0.014 0.000 1.216 47 A CA 0.301 52.327 52.037 -0.018 0.000 0.864 47 A CB 0.286 19.268 19.000 -0.030 0.000 0.902 47 A HN 0.185 nan 8.150 nan 0.000 0.499 48 K N -1.624 118.769 120.400 -0.012 0.000 2.502 48 K HA 0.442 4.762 4.320 0.000 0.000 0.211 48 K C 1.630 178.227 176.600 -0.006 0.000 1.259 48 K CA 0.828 57.109 56.287 -0.009 0.000 0.983 48 K CB 0.202 32.695 32.500 -0.011 0.000 1.054 48 K HN 0.197 nan 8.250 nan 0.000 0.572 49 A N -0.014 122.803 122.820 -0.005 0.000 1.929 49 A HA -0.029 4.291 4.320 0.000 0.000 0.216 49 A C 1.827 179.411 177.584 -0.001 0.000 1.176 49 A CA 1.810 53.846 52.037 -0.002 0.000 0.628 49 A CB -0.351 18.648 19.000 -0.000 0.000 0.816 49 A HN 0.204 nan 8.150 nan 0.000 0.444 50 S N 0.060 115.759 115.700 -0.002 0.000 2.414 50 S HA 0.189 4.659 4.470 0.000 0.000 0.227 50 S C 1.456 176.055 174.600 -0.002 0.000 1.022 50 S CA 0.585 58.785 58.200 -0.001 0.000 0.958 50 S CB -0.171 63.029 63.200 0.000 0.000 0.797 50 S HN 0.697 nan 8.310 nan 0.000 0.493 51 A N 1.284 124.102 122.820 -0.003 0.000 3.135 51 A HA 0.590 4.910 4.320 0.000 0.000 0.253 51 A C 0.674 178.255 177.584 -0.004 0.000 1.638 51 A CA -0.213 51.821 52.037 -0.004 0.000 1.295 51 A CB -0.338 18.658 19.000 -0.006 0.000 1.106 51 A HN 0.248 nan 8.150 nan 0.000 0.648 52 V N -0.638 119.275 119.914 -0.002 0.000 4.491 52 V HA 0.421 4.541 4.120 0.000 0.000 0.164 52 V C -0.120 175.973 176.094 -0.001 0.000 1.146 52 V CA 0.628 62.927 62.300 -0.002 0.000 1.322 52 V CB 0.624 32.446 31.823 -0.002 0.000 1.741 52 V HN 0.388 nan 8.190 nan 0.000 0.542 53 K N 0.000 120.400 120.400 -0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 53 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543