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 2x48_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKEIQVQGV RYYVESEDDL VSVAHELAKM GYTVQQIANA LGVSERKVRR DATA SEQUENCE YLES 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.266 122.679 120.400 0.022 0.000 2.219 2 K HA 0.423 4.743 4.320 -0.000 0.000 0.258 2 K C -0.278 176.331 176.600 0.014 0.000 1.008 2 K CA -0.004 56.302 56.287 0.031 0.000 0.928 2 K CB 1.235 33.765 32.500 0.051 0.000 0.983 2 K HN 0.459 nan 8.250 nan 0.000 0.484 3 K N 1.198 121.604 120.400 0.009 0.000 2.527 3 K HA 0.179 4.499 4.320 -0.000 0.000 0.260 3 K C -1.804 174.759 176.600 -0.062 0.000 0.937 3 K CA -0.538 55.737 56.287 -0.020 0.000 0.826 3 K CB 1.964 34.459 32.500 -0.007 0.000 1.359 3 K HN 0.606 nan 8.250 nan 0.000 0.434 4 E N 4.263 124.398 120.200 -0.109 0.000 2.316 4 E HA 0.305 4.654 4.350 -0.000 0.000 0.254 4 E C -1.435 175.091 176.600 -0.124 0.000 0.902 4 E CA -0.498 55.773 56.400 -0.215 0.000 0.801 4 E CB 0.935 30.431 29.700 -0.340 0.000 1.270 4 E HN 0.442 nan 8.360 nan 0.000 0.414 5 I N 3.839 124.378 120.570 -0.050 0.000 2.321 5 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 5 I C -0.225 175.928 176.117 0.058 0.000 0.998 5 I CA -0.543 60.768 61.300 0.018 0.000 1.227 5 I CB 1.595 39.627 38.000 0.053 0.000 1.368 5 I HN 0.453 nan 8.210 nan 0.000 0.466 6 Q N 6.333 126.141 119.800 0.013 0.000 2.368 6 Q HA 0.508 4.847 4.340 -0.000 0.000 0.256 6 Q C -1.604 174.415 176.000 0.032 0.000 0.980 6 Q CA -0.397 55.410 55.803 0.008 0.000 0.887 6 Q CB 1.294 30.018 28.738 -0.022 0.000 1.221 6 Q HN 0.516 nan 8.270 nan 0.000 0.458 7 V N 5.724 125.680 119.914 0.070 0.000 2.407 7 V HA 0.343 4.462 4.120 -0.000 0.000 0.291 7 V C 0.007 176.151 176.094 0.082 0.000 1.018 7 V CA -0.634 61.703 62.300 0.062 0.000 0.842 7 V CB 1.041 32.889 31.823 0.041 0.000 0.996 7 V HN 0.988 nan 8.190 nan 0.000 0.426 8 Q N 3.210 123.061 119.800 0.085 0.000 1.548 8 Q HA -0.257 4.083 4.340 -0.000 0.000 0.362 8 Q C 1.373 177.395 176.000 0.037 0.000 0.909 8 Q CA 1.691 57.542 55.803 0.080 0.000 0.779 8 Q CB -1.339 27.471 28.738 0.120 0.000 3.939 8 Q HN 1.105 nan 8.270 nan 0.000 0.634 9 G N 0.190 109.006 108.800 0.027 0.000 3.383 9 G HA2 0.431 4.391 3.960 -0.000 0.000 0.251 9 G HA3 0.431 4.391 3.960 -0.000 0.000 0.251 9 G C -0.123 174.754 174.900 -0.039 0.000 1.203 9 G CA 0.367 45.466 45.100 -0.002 0.000 0.852 9 G HN 0.109 nan 8.290 nan 0.000 0.531 10 V N -0.184 119.686 119.914 -0.073 0.000 2.604 10 V HA 0.537 4.656 4.120 -0.000 0.000 0.305 10 V C -0.226 175.701 176.094 -0.278 0.000 1.043 10 V CA -1.119 61.050 62.300 -0.218 0.000 0.888 10 V CB 2.061 33.686 31.823 -0.331 0.000 0.995 10 V HN 0.226 nan 8.190 nan 0.000 0.429 11 R N 2.868 123.192 120.500 -0.294 0.000 2.337 11 R HA 0.507 4.846 4.340 -0.000 0.000 0.319 11 R C -1.712 174.458 176.300 -0.217 0.000 0.954 11 R CA -0.524 55.452 56.100 -0.207 0.000 0.840 11 R CB 0.983 31.216 30.300 -0.112 0.000 1.164 11 R HN 0.696 nan 8.270 nan 0.000 0.472 12 Y N 3.354 123.643 120.300 -0.017 0.000 2.327 12 Y HA 0.234 4.783 4.550 -0.001 0.000 0.336 12 Y C -0.495 175.402 175.900 -0.005 0.000 1.035 12 Y CA -0.435 57.692 58.100 0.045 0.000 1.165 12 Y CB 0.907 39.372 38.460 0.008 0.000 1.181 12 Y HN 0.422 nan 8.280 nan 0.000 0.494 13 Y N 2.399 122.766 120.300 0.111 0.000 2.454 13 Y HA 0.429 4.979 4.550 -0.000 0.000 0.345 13 Y C -0.257 175.678 175.900 0.058 0.000 0.970 13 Y CA -0.906 57.230 58.100 0.060 0.000 1.204 13 Y CB 0.646 39.123 38.460 0.028 0.000 1.122 13 Y HN 0.274 nan 8.280 nan 0.000 0.514 14 V N 4.069 124.060 119.914 0.128 0.000 2.435 14 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 14 V C 0.396 176.524 176.094 0.056 0.000 1.030 14 V CA -0.396 61.948 62.300 0.073 0.000 0.881 14 V CB 1.818 33.656 31.823 0.025 0.000 0.983 14 V HN 0.829 nan 8.190 nan 0.000 0.445 15 E N 1.965 122.191 120.200 0.044 0.000 2.441 15 E HA 0.174 4.523 4.350 -0.000 0.000 0.212 15 E C 0.541 177.148 176.600 0.012 0.000 0.840 15 E CA 0.337 56.757 56.400 0.033 0.000 1.143 15 E CB 0.967 30.690 29.700 0.039 0.000 1.153 15 E HN 0.838 nan 8.360 nan 0.000 0.539 16 S N -1.293 114.406 115.700 -0.003 0.000 2.697 16 S HA 0.267 4.737 4.470 -0.000 0.000 0.289 16 S C 0.710 175.281 174.600 -0.049 0.000 1.149 16 S CA -0.755 57.434 58.200 -0.017 0.000 0.850 16 S CB 1.489 64.680 63.200 -0.016 0.000 1.151 16 S HN 0.112 nan 8.310 nan 0.000 0.491 17 E N 0.457 120.623 120.200 -0.056 0.000 2.077 17 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 17 E C 0.781 177.254 176.600 -0.211 0.000 0.989 17 E CA 1.703 58.029 56.400 -0.122 0.000 0.800 17 E CB -0.264 29.400 29.700 -0.061 0.000 0.746 17 E HN 0.669 nan 8.360 nan 0.000 0.452 18 D N 0.869 121.194 120.400 -0.125 0.000 2.149 18 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 18 D C 1.496 177.726 176.300 -0.116 0.000 0.990 18 D CA 1.146 55.078 54.000 -0.113 0.000 0.839 18 D CB -0.238 40.530 40.800 -0.053 0.000 0.948 18 D HN 0.285 nan 8.370 nan 0.000 0.460 19 D N 0.639 120.986 120.400 -0.089 0.000 2.097 19 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 19 D C 2.424 178.651 176.300 -0.122 0.000 0.989 19 D CA 0.296 54.259 54.000 -0.062 0.000 0.827 19 D CB -0.437 40.355 40.800 -0.014 0.000 0.966 19 D HN 0.233 nan 8.370 nan 0.000 0.456 20 L N 0.541 121.650 121.223 -0.191 0.000 2.079 20 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 20 L C 2.506 179.142 176.870 -0.391 0.000 1.081 20 L CA 0.643 55.324 54.840 -0.265 0.000 0.752 20 L CB -0.293 41.592 42.059 -0.290 0.000 0.896 20 L HN -0.034 nan 8.230 nan 0.000 0.433 21 V N -1.104 118.510 119.914 -0.500 0.000 2.343 21 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 21 V C 2.519 178.562 176.094 -0.085 0.000 1.051 21 V CA 2.012 64.079 62.300 -0.389 0.000 1.036 21 V CB -0.351 31.306 31.823 -0.277 0.000 0.654 21 V HN 0.383 nan 8.190 nan 0.000 0.451 22 S N -0.177 115.494 115.700 -0.049 0.000 2.383 22 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 22 S C 2.016 176.593 174.600 -0.039 0.000 1.026 22 S CA 1.390 59.605 58.200 0.026 0.000 0.981 22 S CB -0.138 63.068 63.200 0.010 0.000 0.818 22 S HN 0.392 nan 8.310 nan 0.000 0.472 23 V N 2.169 121.982 119.914 -0.168 0.000 2.295 23 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 23 V C 2.692 178.613 176.094 -0.289 0.000 1.049 23 V CA 1.653 63.714 62.300 -0.398 0.000 1.024 23 V CB -1.303 30.207 31.823 -0.521 0.000 0.648 23 V HN 0.528 nan 8.190 nan 0.000 0.447 24 A N -0.611 122.100 122.820 -0.182 0.000 1.892 24 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 24 A C 2.009 179.536 177.584 -0.095 0.000 1.188 24 A CA 2.492 54.456 52.037 -0.121 0.000 0.631 24 A CB -0.983 17.988 19.000 -0.047 0.000 0.822 24 A HN 0.709 nan 8.150 nan 0.000 0.447 25 H N -0.989 118.057 119.070 -0.040 0.000 2.387 25 H HA -0.087 4.469 4.556 -0.001 0.000 0.299 25 H C 2.205 177.531 175.328 -0.003 0.000 1.099 25 H CA 1.675 57.717 56.048 -0.009 0.000 1.315 25 H CB 0.091 29.848 29.762 -0.008 0.000 1.380 25 H HN 0.625 nan 8.280 nan 0.000 0.513 26 E N 0.196 120.448 120.200 0.086 0.000 2.046 26 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 26 E C 2.147 178.800 176.600 0.087 0.000 0.982 26 E CA 0.675 57.120 56.400 0.076 0.000 0.800 26 E CB 0.055 29.788 29.700 0.056 0.000 0.756 26 E HN 0.432 nan 8.360 nan 0.000 0.449 27 L N 0.521 121.747 121.223 0.005 0.000 2.083 27 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 27 L C 2.620 179.624 176.870 0.224 0.000 1.083 27 L CA 0.934 55.822 54.840 0.079 0.000 0.752 27 L CB -0.535 41.405 42.059 -0.199 0.000 0.899 27 L HN 0.140 nan 8.230 nan 0.000 0.433 28 A N 0.185 123.074 122.820 0.116 0.000 1.883 28 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 28 A C 2.355 180.010 177.584 0.118 0.000 1.186 28 A CA 1.778 53.882 52.037 0.112 0.000 0.624 28 A CB -0.412 18.627 19.000 0.064 0.000 0.822 28 A HN 0.290 nan 8.150 nan 0.000 0.444 29 K N -1.232 119.240 120.400 0.120 0.000 2.103 29 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 29 K C 1.533 178.193 176.600 0.099 0.000 1.048 29 K CA 1.285 57.633 56.287 0.101 0.000 0.930 29 K CB -0.180 32.379 32.500 0.098 0.000 0.716 29 K HN 0.354 nan 8.250 nan 0.000 0.444 30 M N -0.443 119.248 119.600 0.152 0.000 2.659 30 M HA 0.031 4.510 4.480 -0.000 0.000 0.243 30 M C 0.876 177.187 176.300 0.018 0.000 1.111 30 M CA 0.732 56.116 55.300 0.139 0.000 1.070 30 M CB 0.014 32.785 32.600 0.286 0.000 1.525 30 M HN 0.447 nan 8.290 nan 0.000 0.517 31 G N -0.091 108.729 108.800 0.033 0.000 2.141 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 31 G C -0.236 174.606 174.900 -0.096 0.000 0.984 31 G CA -0.386 44.682 45.100 -0.053 0.000 0.660 31 G HN 0.448 nan 8.290 nan 0.000 0.525 32 Y N 1.883 122.191 120.300 0.013 0.000 2.336 32 Y HA 0.456 5.005 4.550 -0.000 0.000 0.331 32 Y C 1.721 177.621 175.900 0.000 0.000 1.211 32 Y CA 0.568 58.673 58.100 0.007 0.000 1.346 32 Y CB 0.795 39.259 38.460 0.006 0.000 1.271 32 Y HN 0.290 nan 8.280 nan 0.000 0.538 33 T N -2.009 112.632 114.554 0.146 0.000 2.816 33 T HA 0.157 4.506 4.350 -0.000 0.000 0.282 33 T C 1.167 175.908 174.700 0.067 0.000 0.993 33 T CA -0.796 61.349 62.100 0.076 0.000 0.994 33 T CB 0.896 69.792 68.868 0.047 0.000 1.025 33 T HN 0.433 nan 8.240 nan 0.000 0.529 34 V N 1.264 121.196 119.914 0.030 0.000 2.332 34 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 34 V C 2.998 179.093 176.094 0.002 0.000 1.055 34 V CA 2.354 64.657 62.300 0.005 0.000 1.038 34 V CB -1.143 30.672 31.823 -0.014 0.000 0.651 34 V HN 0.987 nan 8.190 nan 0.000 0.450 35 Q N 0.295 120.102 119.800 0.011 0.000 2.030 35 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 35 Q C 2.230 178.242 176.000 0.019 0.000 0.986 35 Q CA 2.213 58.021 55.803 0.009 0.000 0.843 35 Q CB -0.360 28.386 28.738 0.014 0.000 0.904 35 Q HN 0.698 nan 8.270 nan 0.000 0.420 36 Q N -0.421 119.410 119.800 0.053 0.000 2.124 36 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 36 Q C 2.138 178.146 176.000 0.013 0.000 0.977 36 Q CA 1.563 57.413 55.803 0.078 0.000 0.850 36 Q CB -0.123 28.739 28.738 0.207 0.000 0.901 36 Q HN 0.481 nan 8.270 nan 0.000 0.429 37 I N 0.480 121.051 120.570 0.001 0.000 2.202 37 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 37 I C 2.456 178.541 176.117 -0.054 0.000 1.091 37 I CA 0.863 62.125 61.300 -0.063 0.000 1.368 37 I CB -0.543 37.433 38.000 -0.040 0.000 1.058 37 I HN 0.171 nan 8.210 nan 0.000 0.410 38 A N 1.396 124.195 122.820 -0.034 0.000 1.873 38 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 38 A C 2.114 179.680 177.584 -0.029 0.000 1.193 38 A CA 2.309 54.326 52.037 -0.034 0.000 0.629 38 A CB -0.858 18.120 19.000 -0.037 0.000 0.826 38 A HN 0.449 nan 8.150 nan 0.000 0.447 39 N N 0.166 118.852 118.700 -0.024 0.000 2.120 39 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 39 N C 1.916 177.408 175.510 -0.030 0.000 1.024 39 N CA 1.580 54.618 53.050 -0.019 0.000 0.852 39 N CB -0.590 37.893 38.487 -0.006 0.000 1.003 39 N HN 0.497 nan 8.380 nan 0.000 0.424 40 A N 1.019 123.807 122.820 -0.054 0.000 1.933 40 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 40 A C 2.280 179.826 177.584 -0.064 0.000 1.175 40 A CA 0.924 52.915 52.037 -0.078 0.000 0.628 40 A CB -0.480 18.424 19.000 -0.159 0.000 0.814 40 A HN 0.214 nan 8.150 nan 0.000 0.444 41 L N -1.846 119.343 121.223 -0.056 0.000 2.375 41 L HA 0.206 4.545 4.340 -0.000 0.000 0.215 41 L C 1.599 178.462 176.870 -0.012 0.000 1.108 41 L CA 0.569 55.388 54.840 -0.036 0.000 0.830 41 L CB -0.201 41.849 42.059 -0.015 0.000 0.959 41 L HN 0.580 nan 8.230 nan 0.000 0.457 42 G N 1.264 110.056 108.800 -0.014 0.000 2.171 42 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.238 42 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.238 42 G C -0.009 174.891 174.900 -0.002 0.000 1.039 42 G CA 0.212 45.307 45.100 -0.008 0.000 0.759 42 G HN 0.264 nan 8.290 nan 0.000 0.501 43 V N -2.768 117.144 119.914 -0.004 0.000 3.141 43 V HA 0.964 5.083 4.120 -0.000 0.000 0.312 43 V C 0.698 176.766 176.094 -0.043 0.000 1.157 43 V CA -0.234 62.058 62.300 -0.013 0.000 1.041 43 V CB 1.508 33.339 31.823 0.013 0.000 1.071 43 V HN 1.534 nan 8.190 nan 0.000 0.441 44 S N -0.076 115.586 115.700 -0.064 0.000 2.593 44 S HA 0.250 4.720 4.470 -0.000 0.000 0.269 44 S C 0.737 175.278 174.600 -0.098 0.000 1.334 44 S CA 0.391 58.549 58.200 -0.071 0.000 1.015 44 S CB 0.636 63.795 63.200 -0.069 0.000 0.912 44 S HN 0.854 nan 8.310 nan 0.000 0.541 45 E N 1.230 121.384 120.200 -0.077 0.000 2.160 45 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 45 E C 2.237 178.769 176.600 -0.113 0.000 0.991 45 E CA 1.254 57.606 56.400 -0.081 0.000 0.810 45 E CB -0.132 29.536 29.700 -0.053 0.000 0.742 45 E HN 0.640 nan 8.360 nan 0.000 0.466 46 R N 0.866 121.297 120.500 -0.115 0.000 2.066 46 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 46 R C 2.246 178.418 176.300 -0.213 0.000 1.131 46 R CA 1.246 57.269 56.100 -0.128 0.000 0.955 46 R CB -0.164 30.077 30.300 -0.098 0.000 0.851 46 R HN -0.038 nan 8.270 nan 0.000 0.432 47 K N 0.289 120.518 120.400 -0.285 0.000 2.097 47 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 47 K C 2.014 178.097 176.600 -0.862 0.000 1.049 47 K CA 1.142 57.095 56.287 -0.557 0.000 0.933 47 K CB -0.139 32.063 32.500 -0.497 0.000 0.717 47 K HN -0.035 nan 8.250 nan 0.000 0.442 48 V N 1.297 120.916 119.914 -0.492 0.000 2.343 48 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 48 V C 2.209 178.177 176.094 -0.209 0.000 1.051 48 V CA 1.635 63.752 62.300 -0.307 0.000 1.036 48 V CB -0.412 31.334 31.823 -0.128 0.000 0.654 48 V HN 0.292 nan 8.190 nan 0.000 0.451 49 R N -0.130 120.264 120.500 -0.177 0.000 2.091 49 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 49 R C 2.489 178.731 176.300 -0.095 0.000 1.136 49 R CA 1.536 57.571 56.100 -0.108 0.000 0.959 49 R CB -0.436 29.812 30.300 -0.087 0.000 0.856 49 R HN 0.518 nan 8.270 nan 0.000 0.437 50 R N -0.364 120.049 120.500 -0.145 0.000 2.075 50 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 50 R C 2.248 178.572 176.300 0.040 0.000 1.126 50 R CA 1.357 57.414 56.100 -0.072 0.000 0.963 50 R CB -0.390 29.847 30.300 -0.104 0.000 0.858 50 R HN 0.244 nan 8.270 nan 0.000 0.435 51 Y N 1.250 121.504 120.300 -0.077 0.000 2.128 51 Y HA -0.181 4.368 4.550 -0.000 0.000 0.284 51 Y C 2.287 178.055 175.900 -0.220 0.000 1.154 51 Y CA 0.726 58.755 58.100 -0.118 0.000 1.149 51 Y CB -0.863 37.512 38.460 -0.141 0.000 0.976 51 Y HN 0.020 nan 8.280 nan 0.000 0.505 52 L N 0.034 121.209 121.223 -0.081 0.000 2.141 52 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 52 L C 1.918 178.769 176.870 -0.033 0.000 1.094 52 L CA 1.690 56.398 54.840 -0.220 0.000 0.763 52 L CB -0.611 41.375 42.059 -0.122 0.000 0.908 52 L HN 0.332 nan 8.230 nan 0.000 0.437 53 E N -0.657 119.557 120.200 0.024 0.000 2.416 53 E HA 0.073 4.423 4.350 -0.000 0.000 0.189 53 E C 0.466 177.128 176.600 0.103 0.000 1.091 53 E CA -0.167 56.273 56.400 0.066 0.000 0.889 53 E CB 0.190 29.911 29.700 0.036 0.000 1.015 53 E HN 0.230 nan 8.360 nan 0.000 0.479 54 S N 0.000 115.793 115.700 0.156 0.000 2.498 54 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 54 S CA 0.000 58.298 58.200 0.164 0.000 1.107 54 S CB 0.000 63.300 63.200 0.167 0.000 0.593 54 S HN 0.000 nan 8.310 nan 0.000 0.517