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 2vhm_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL cRNcKIVKRD GVIRVIcSAE PKHKQRQG 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.225 121.631 120.400 0.009 0.000 2.358 2 K HA 0.410 4.730 4.320 -0.000 0.000 0.200 2 K C -0.889 175.721 176.600 0.017 0.000 1.030 2 K CA 0.307 56.602 56.287 0.013 0.000 1.097 2 K CB 0.577 33.084 32.500 0.011 0.000 0.862 2 K HN 0.700 nan 8.250 nan 0.000 0.534 3 V N 1.238 121.161 119.914 0.014 0.000 3.207 3 V HA -0.167 3.953 4.120 -0.000 0.000 0.463 3 V C 0.694 176.795 176.094 0.011 0.000 0.682 3 V CA 0.107 62.416 62.300 0.015 0.000 2.002 3 V CB -0.562 31.275 31.823 0.023 0.000 2.468 3 V HN 0.352 nan 8.190 nan 0.000 0.496 4 R N 2.905 123.411 120.500 0.009 0.000 2.072 4 R HA 0.409 4.749 4.340 -0.000 0.000 0.214 4 R C 1.349 177.653 176.300 0.007 0.000 1.168 4 R CA 1.250 57.354 56.100 0.007 0.000 1.020 4 R CB 0.069 30.372 30.300 0.006 0.000 0.914 4 R HN 1.523 nan 8.270 nan 0.000 0.449 5 A N 1.365 124.190 122.820 0.007 0.000 2.609 5 A HA -0.068 4.252 4.320 -0.000 0.000 0.232 5 A C 0.234 177.821 177.584 0.006 0.000 1.041 5 A CA 0.717 52.758 52.037 0.006 0.000 0.753 5 A CB -0.098 18.906 19.000 0.007 0.000 0.966 5 A HN 0.438 nan 8.150 nan 0.000 0.510 6 S N 1.497 117.199 115.700 0.004 0.000 2.808 6 S HA 0.305 4.775 4.470 -0.000 0.000 0.342 6 S C 0.068 174.670 174.600 0.004 0.000 1.154 6 S CA 0.202 58.404 58.200 0.003 0.000 1.476 6 S CB -1.698 61.503 63.200 0.002 0.000 1.290 6 S HN 1.180 nan 8.310 nan 0.000 0.582 7 V N 4.546 124.463 119.914 0.004 0.000 3.001 7 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 7 V C 0.657 176.752 176.094 0.002 0.000 1.099 7 V CA -1.363 60.940 62.300 0.005 0.000 0.989 7 V CB 1.623 33.451 31.823 0.009 0.000 1.040 7 V HN 0.750 nan 8.190 nan 0.000 0.434 8 K N 2.345 122.745 120.400 0.000 0.000 2.867 8 K HA 0.178 4.498 4.320 -0.000 0.000 0.318 8 K C 0.627 177.222 176.600 -0.009 0.000 1.081 8 K CA 0.296 56.580 56.287 -0.005 0.000 1.275 8 K CB -0.234 32.263 32.500 -0.005 0.000 1.472 8 K HN 0.696 nan 8.250 nan 0.000 0.514 9 K N -0.157 120.233 120.400 -0.017 0.000 2.524 9 K HA 0.160 4.480 4.320 -0.000 0.000 0.210 9 K C 1.375 177.946 176.600 -0.049 0.000 1.340 9 K CA 0.067 56.334 56.287 -0.034 0.000 0.880 9 K CB -1.077 31.396 32.500 -0.044 0.000 1.616 9 K HN 0.511 nan 8.250 nan 0.000 0.457 10 L N 0.642 121.838 121.223 -0.045 0.000 6.889 10 L HA -0.392 3.948 4.340 -0.000 0.000 0.053 10 L C 1.008 177.806 176.870 -0.119 0.000 1.907 10 L CA 2.367 57.179 54.840 -0.046 0.000 1.578 10 L CB -1.798 40.260 42.059 -0.003 0.000 2.819 10 L HN 0.927 nan 8.230 nan 0.000 1.095 11 c N -2.496 116.020 118.600 -0.139 0.000 0.168 11 c HA -0.273 4.297 4.570 -0.000 0.000 0.017 11 c C 1.744 175.772 174.090 -0.104 0.000 0.171 11 c CA 1.685 57.843 56.329 -0.286 0.000 0.499 11 c CB -1.445 40.583 42.510 -0.805 0.000 3.212 11 c HN 0.960 nan 8.230 nan 0.000 1.118 12 R N -0.850 119.587 120.500 -0.104 0.000 5.102 12 R HA 0.184 4.524 4.340 -0.000 0.000 0.103 12 R C 0.798 177.070 176.300 -0.047 0.000 0.765 12 R CA 0.513 56.588 56.100 -0.043 0.000 0.959 12 R CB -1.165 29.134 30.300 -0.002 0.000 1.436 12 R HN 0.792 nan 8.270 nan 0.000 0.396 13 N N 1.031 119.710 118.700 -0.035 0.000 3.085 13 N HA 0.078 4.818 4.740 -0.000 0.000 0.313 13 N C -0.869 174.608 175.510 -0.055 0.000 1.277 13 N CA -0.083 52.949 53.050 -0.030 0.000 1.150 13 N CB -0.079 38.404 38.487 -0.008 0.000 1.437 13 N HN 0.146 nan 8.380 nan 0.000 0.558 14 c N 0.028 118.582 118.600 -0.077 0.000 2.667 14 c HA 0.434 5.004 4.570 -0.000 0.000 0.323 14 c C 0.575 174.625 174.090 -0.066 0.000 1.214 14 c CA -1.050 55.219 56.329 -0.101 0.000 1.721 14 c CB 1.735 44.135 42.510 -0.184 0.000 2.275 14 c HN 0.522 nan 8.230 nan 0.000 0.491 15 K N 0.568 120.932 120.400 -0.059 0.000 2.720 15 K HA 0.783 5.103 4.320 -0.000 0.000 0.281 15 K C -0.028 176.551 176.600 -0.035 0.000 1.019 15 K CA -0.361 55.903 56.287 -0.038 0.000 1.088 15 K CB 0.320 32.803 32.500 -0.029 0.000 1.449 15 K HN 0.476 nan 8.250 nan 0.000 0.542 16 I N -2.745 117.810 120.570 -0.024 0.000 3.685 16 I HA 0.183 4.353 4.170 -0.000 0.000 0.258 16 I C -0.472 175.636 176.117 -0.014 0.000 1.135 16 I CA -0.708 60.581 61.300 -0.019 0.000 1.436 16 I CB -0.220 37.770 38.000 -0.015 0.000 1.670 16 I HN 0.285 nan 8.210 nan 0.000 0.424 17 V N 2.855 122.762 119.914 -0.011 0.000 3.688 17 V HA -0.192 3.928 4.120 -0.000 0.000 0.524 17 V C -0.585 175.505 176.094 -0.006 0.000 0.682 17 V CA 0.970 63.265 62.300 -0.008 0.000 2.081 17 V CB -1.343 30.476 31.823 -0.007 0.000 2.490 17 V HN 0.851 nan 8.190 nan 0.000 0.515 18 K N 5.414 125.811 120.400 -0.004 0.000 2.274 18 K HA 0.795 5.115 4.320 -0.000 0.000 0.262 18 K C 0.227 176.825 176.600 -0.002 0.000 0.961 18 K CA -0.837 55.448 56.287 -0.003 0.000 0.833 18 K CB 1.885 34.384 32.500 -0.003 0.000 1.102 18 K HN 0.471 nan 8.250 nan 0.000 0.436 19 R N 1.625 122.124 120.500 -0.001 0.000 2.435 19 R HA 0.071 4.411 4.340 -0.000 0.000 0.221 19 R C -0.690 175.610 176.300 -0.000 0.000 0.885 19 R CA 0.329 56.429 56.100 -0.000 0.000 1.018 19 R CB 0.507 30.808 30.300 0.000 0.000 1.259 19 R HN 0.982 nan 8.270 nan 0.000 0.597 20 D N -1.554 118.845 120.400 -0.000 0.000 4.219 20 D HA -0.010 4.630 4.640 -0.000 0.000 0.164 20 D C 0.521 176.821 176.300 -0.000 0.000 1.175 20 D CA 0.640 54.639 54.000 -0.000 0.000 1.344 20 D CB -0.978 39.822 40.800 0.000 0.000 1.172 20 D HN 0.205 nan 8.370 nan 0.000 0.848 21 G N -0.410 108.390 108.800 -0.001 0.000 2.218 21 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 21 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 21 G C 0.419 175.319 174.900 -0.000 0.000 0.994 21 G CA 0.320 45.419 45.100 -0.001 0.000 0.637 21 G HN 1.536 nan 8.290 nan 0.000 0.505 22 V N 2.350 122.263 119.914 -0.000 0.000 2.486 22 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 22 V C 1.855 177.949 176.094 -0.001 0.000 0.991 22 V CA 0.360 62.660 62.300 0.000 0.000 1.142 22 V CB -0.596 31.227 31.823 0.000 0.000 0.926 22 V HN 0.887 nan 8.190 nan 0.000 0.472 23 I N 2.252 122.821 120.570 -0.001 0.000 2.070 23 I HA 0.093 4.263 4.170 -0.000 0.000 0.224 23 I C 1.347 177.461 176.117 -0.005 0.000 1.049 23 I CA 0.662 61.961 61.300 -0.003 0.000 1.334 23 I CB -0.497 37.502 38.000 -0.001 0.000 1.095 23 I HN 0.955 nan 8.210 nan 0.000 0.391 24 R N -1.081 119.418 120.500 -0.002 0.000 1.008 24 R HA -0.102 4.238 4.340 -0.000 0.000 0.429 24 R C -0.191 176.100 176.300 -0.015 0.000 1.364 24 R CA 0.467 56.565 56.100 -0.003 0.000 1.225 24 R CB -0.428 29.870 30.300 -0.002 0.000 3.501 24 R HN 0.403 nan 8.270 nan 0.000 0.510 25 V N 4.982 124.884 119.914 -0.019 0.000 3.604 25 V HA 0.093 4.213 4.120 -0.000 0.000 0.277 25 V C 1.235 177.297 176.094 -0.053 0.000 1.399 25 V CA 0.487 62.752 62.300 -0.058 0.000 1.034 25 V CB -0.135 31.625 31.823 -0.105 0.000 0.824 25 V HN 0.713 nan 8.190 nan 0.000 0.439 26 I N 1.637 122.200 120.570 -0.013 0.000 3.266 26 I HA -0.190 3.980 4.170 -0.000 0.000 0.204 26 I C 0.494 176.607 176.117 -0.006 0.000 0.991 26 I CA 0.071 61.375 61.300 0.007 0.000 2.484 26 I CB -1.375 36.632 38.000 0.011 0.000 1.054 26 I HN 0.437 nan 8.210 nan 0.000 0.523 27 c N 3.746 122.335 118.600 -0.018 0.000 2.325 27 c HA 0.564 5.134 4.570 -0.000 0.000 0.347 27 c C 1.606 175.718 174.090 0.036 0.000 1.263 27 c CA -0.175 56.139 56.329 -0.026 0.000 1.806 27 c CB 0.261 42.698 42.510 -0.122 0.000 2.405 27 c HN 0.788 nan 8.230 nan 0.000 0.537 28 S N 1.681 117.394 115.700 0.023 0.000 3.054 28 S HA 0.230 4.700 4.470 -0.000 0.000 0.243 28 S C 1.086 175.711 174.600 0.041 0.000 1.013 28 S CA 0.370 58.589 58.200 0.031 0.000 1.119 28 S CB -0.436 62.774 63.200 0.017 0.000 0.838 28 S HN 1.193 nan 8.310 nan 0.000 0.505 29 A N 0.628 123.490 122.820 0.070 0.000 2.211 29 A HA 0.531 4.851 4.320 -0.000 0.000 0.208 29 A C 0.541 178.205 177.584 0.133 0.000 1.250 29 A CA 0.064 52.155 52.037 0.089 0.000 0.935 29 A CB 0.458 19.509 19.000 0.085 0.000 0.982 29 A HN 0.556 nan 8.150 nan 0.000 0.490 30 E N -0.971 119.353 120.200 0.206 0.000 2.388 30 E HA 0.319 4.669 4.350 -0.000 0.000 0.280 30 E C -2.690 173.989 176.600 0.132 0.000 1.019 30 E CA -1.035 55.427 56.400 0.104 0.000 0.806 30 E CB 1.899 31.534 29.700 -0.109 0.000 1.246 30 E HN -0.070 nan 8.360 nan 0.000 0.443 31 P HA 0.082 nan 4.420 nan 0.000 0.238 31 P C 0.767 178.073 177.300 0.011 0.000 1.183 31 P CA 0.350 63.474 63.100 0.039 0.000 0.813 31 P CB 0.446 32.153 31.700 0.011 0.000 0.944 32 K N 0.385 120.735 120.400 -0.084 0.000 2.057 32 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 32 K C 1.279 177.853 176.600 -0.043 0.000 1.049 32 K CA 1.004 57.229 56.287 -0.104 0.000 0.931 32 K CB -0.398 31.995 32.500 -0.178 0.000 0.714 32 K HN 0.469 nan 8.250 nan 0.000 0.440 33 H N -1.340 117.730 119.070 -0.000 0.000 2.908 33 H HA 0.234 4.790 4.556 -0.000 0.000 0.269 33 H C 0.248 175.576 175.328 -0.000 0.000 1.303 33 H CA -0.492 55.556 56.048 -0.000 0.000 1.341 33 H CB 1.189 30.951 29.762 -0.000 0.000 1.519 33 H HN 0.006 nan 8.280 nan 0.000 0.505 34 K N 1.982 122.467 120.400 0.141 0.000 2.354 34 K HA 0.040 4.360 4.320 -0.000 0.000 0.210 34 K C -0.398 176.230 176.600 0.047 0.000 1.184 34 K CA 0.020 56.355 56.287 0.081 0.000 0.880 34 K CB 0.791 33.325 32.500 0.057 0.000 1.328 34 K HN 0.722 nan 8.250 nan 0.000 0.466 35 Q N 0.265 120.091 119.800 0.042 0.000 3.177 35 Q HA -0.184 4.156 4.340 -0.000 0.000 0.038 35 Q C -0.935 175.075 176.000 0.017 0.000 1.678 35 Q CA 0.664 56.483 55.803 0.028 0.000 0.268 35 Q CB -0.349 28.405 28.738 0.027 0.000 0.584 35 Q HN 0.311 nan 8.270 nan 0.000 0.322 36 R N 2.013 122.521 120.500 0.013 0.000 2.569 36 R HA 0.125 4.465 4.340 -0.000 0.000 0.293 36 R C 0.726 177.030 176.300 0.007 0.000 1.186 36 R CA -0.194 55.911 56.100 0.009 0.000 0.956 36 R CB 0.772 31.077 30.300 0.008 0.000 1.196 36 R HN 0.695 nan 8.270 nan 0.000 0.444 37 Q N 1.533 121.336 119.800 0.006 0.000 2.541 37 Q HA 0.080 4.420 4.340 -0.000 0.000 0.215 37 Q C 0.379 176.381 176.000 0.004 0.000 0.977 37 Q CA 0.850 56.656 55.803 0.004 0.000 0.934 37 Q CB 0.525 29.265 28.738 0.003 0.000 0.988 37 Q HN 0.551 nan 8.270 nan 0.000 0.521 38 G N 0.000 108.802 108.800 0.004 0.000 0.000 38 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 38 G CA 0.000 45.102 45.100 0.003 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000