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 2hgu_1_8 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKRI cDKcKVIRRH GRVYVIcENP KHKQRQG 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 K N 2.905 123.266 120.400 -0.065 0.000 2.259 2 K HA 0.838 5.158 4.320 0.000 0.000 0.252 2 K C -1.246 175.318 176.600 -0.060 0.000 0.936 2 K CA -0.862 55.377 56.287 -0.079 0.000 0.810 2 K CB 3.000 35.480 32.500 -0.033 0.000 1.143 2 K HN 0.475 nan 8.250 nan 0.000 0.427 3 V N 3.134 123.006 119.914 -0.071 0.000 3.029 3 V HA 0.127 4.247 4.120 0.000 0.000 0.253 3 V C -0.156 175.915 176.094 -0.037 0.000 0.859 3 V CA -0.727 61.547 62.300 -0.044 0.000 0.970 3 V CB 0.953 32.750 31.823 -0.042 0.000 1.003 3 V HN 0.722 nan 8.190 nan 0.000 0.507 4 R N 2.696 123.186 120.500 -0.016 0.000 4.219 4 R HA 0.375 4.715 4.340 0.000 0.000 0.159 4 R C 0.444 176.743 176.300 -0.002 0.000 1.934 4 R CA 0.793 56.894 56.100 0.001 0.000 1.395 4 R CB -0.252 30.056 30.300 0.014 0.000 1.320 4 R HN 0.835 nan 8.270 nan 0.000 0.765 5 A N -1.088 121.725 122.820 -0.012 0.000 2.612 5 A HA 0.375 4.695 4.320 0.000 0.000 0.301 5 A C 0.386 177.962 177.584 -0.014 0.000 0.918 5 A CA -0.359 51.673 52.037 -0.008 0.000 0.684 5 A CB 0.228 19.225 19.000 -0.004 0.000 1.217 5 A HN 0.284 nan 8.150 nan 0.000 0.392 6 S N -1.225 114.469 115.700 -0.010 0.000 4.158 6 S HA -0.179 4.291 4.470 0.000 0.000 0.621 6 S C 0.751 175.343 174.600 -0.014 0.000 1.867 6 S CA 1.059 59.253 58.200 -0.010 0.000 4.249 6 S CB -2.094 61.099 63.200 -0.011 0.000 0.202 6 S HN 2.627 nan 8.310 nan 0.000 0.457 7 V N 2.508 122.409 119.914 -0.021 0.000 3.927 7 V HA -0.192 3.928 4.120 0.000 0.000 0.495 7 V C -0.037 176.047 176.094 -0.016 0.000 0.682 7 V CA 2.135 64.419 62.300 -0.026 0.000 1.978 7 V CB -0.743 31.053 31.823 -0.046 0.000 2.375 7 V HN 0.696 nan 8.190 nan 0.000 0.506 8 K N 5.028 125.421 120.400 -0.012 0.000 3.165 8 K HA 0.586 4.906 4.320 0.000 0.000 0.206 8 K C 0.251 176.840 176.600 -0.017 0.000 1.123 8 K CA -0.567 55.713 56.287 -0.012 0.000 0.978 8 K CB 1.017 33.512 32.500 -0.009 0.000 0.749 8 K HN 0.701 nan 8.250 nan 0.000 0.454 9 R N -0.284 120.204 120.500 -0.021 0.000 3.493 9 R HA -0.312 4.028 4.340 0.000 0.000 0.605 9 R C 0.387 176.657 176.300 -0.050 0.000 0.241 9 R CA 1.686 57.763 56.100 -0.039 0.000 1.865 9 R CB -0.853 29.419 30.300 -0.047 0.000 0.883 9 R HN 0.337 nan 8.270 nan 0.000 0.616 10 I N -5.209 115.297 120.570 -0.107 0.000 4.180 10 I HA -0.103 4.067 4.170 0.000 0.000 0.262 10 I C 0.753 176.758 176.117 -0.187 0.000 1.038 10 I CA 0.477 61.714 61.300 -0.104 0.000 1.452 10 I CB -1.191 36.790 38.000 -0.032 0.000 2.218 10 I HN 0.813 nan 8.210 nan 0.000 0.506 11 c N 4.271 122.605 118.600 -0.444 0.000 4.060 11 c HA 0.155 4.725 4.570 0.000 0.000 0.570 11 c C 1.577 175.516 174.090 -0.252 0.000 1.106 11 c CA 0.444 56.461 56.329 -0.520 0.000 1.105 11 c CB -2.523 39.130 42.510 -1.428 0.000 1.358 11 c HN 0.624 nan 8.230 nan 0.000 0.644 12 D N 1.092 121.407 120.400 -0.142 0.000 4.434 12 D HA -0.265 4.375 4.640 0.000 0.000 0.262 12 D C 1.539 177.793 176.300 -0.076 0.000 1.133 12 D CA 2.461 56.411 54.000 -0.083 0.000 2.097 12 D CB -0.627 40.140 40.800 -0.056 0.000 1.177 12 D HN 0.714 nan 8.370 nan 0.000 0.475 13 K N -0.130 120.220 120.400 -0.083 0.000 2.356 13 K HA 0.108 4.428 4.320 0.000 0.000 0.195 13 K C 0.431 176.988 176.600 -0.071 0.000 1.037 13 K CA 0.078 56.330 56.287 -0.060 0.000 1.014 13 K CB -0.046 32.430 32.500 -0.041 0.000 0.815 13 K HN 0.347 nan 8.250 nan 0.000 0.507 14 c N 3.466 121.991 118.600 -0.126 0.000 1.912 14 c HA -0.094 4.476 4.570 0.000 0.000 0.414 14 c C 0.702 174.758 174.090 -0.057 0.000 1.545 14 c CA 0.441 56.697 56.329 -0.122 0.000 1.468 14 c CB -1.201 41.167 42.510 -0.237 0.000 2.697 14 c HN 0.219 nan 8.230 nan 0.000 0.597 15 K N 2.582 122.967 120.400 -0.024 0.000 2.205 15 K HA 0.443 4.763 4.320 0.000 0.000 0.279 15 K C -0.189 176.417 176.600 0.011 0.000 1.027 15 K CA -0.348 55.938 56.287 -0.002 0.000 0.932 15 K CB 1.423 33.931 32.500 0.013 0.000 1.032 15 K HN 0.512 nan 8.250 nan 0.000 0.466 16 V N 6.413 126.336 119.914 0.014 0.000 2.318 16 V HA 0.352 4.472 4.120 0.000 0.000 0.271 16 V C -0.723 175.397 176.094 0.043 0.000 1.030 16 V CA -0.489 61.826 62.300 0.026 0.000 0.844 16 V CB 0.086 31.920 31.823 0.019 0.000 1.015 16 V HN 0.562 nan 8.190 nan 0.000 0.460 17 I N 7.422 128.033 120.570 0.068 0.000 2.378 17 I HA 0.535 4.705 4.170 0.000 0.000 0.291 17 I C 0.345 176.527 176.117 0.108 0.000 0.992 17 I CA -0.745 60.604 61.300 0.082 0.000 1.154 17 I CB 1.693 39.748 38.000 0.091 0.000 1.315 17 I HN 0.541 nan 8.210 nan 0.000 0.448 18 R N 5.522 126.070 120.500 0.080 0.000 2.543 18 R HA 0.512 4.852 4.340 0.000 0.000 0.277 18 R C -0.596 175.766 176.300 0.102 0.000 1.074 18 R CA -0.440 55.708 56.100 0.079 0.000 1.076 18 R CB 0.424 30.747 30.300 0.039 0.000 0.993 18 R HN 0.600 nan 8.270 nan 0.000 0.459 19 R N 0.051 120.634 120.500 0.139 0.000 2.745 19 R HA 0.221 4.561 4.340 0.000 0.000 0.290 19 R C -1.386 175.162 176.300 0.414 0.000 1.260 19 R CA -1.063 55.209 56.100 0.286 0.000 1.045 19 R CB -0.031 30.433 30.300 0.274 0.000 1.257 19 R HN 0.764 nan 8.270 nan 0.000 0.400 20 H N 1.712 120.748 119.070 -0.057 0.000 2.713 20 H HA -0.124 4.432 4.556 0.000 0.000 0.311 20 H C 1.357 176.653 175.328 -0.055 0.000 1.175 20 H CA 1.546 57.555 56.048 -0.066 0.000 1.143 20 H CB -1.762 27.937 29.762 -0.104 0.000 1.434 20 H HN 1.480 nan 8.280 nan 0.000 0.418 21 G N -0.766 108.072 108.800 0.062 0.000 2.189 21 G HA2 -0.404 3.556 3.960 0.000 0.000 0.267 21 G HA3 -0.404 3.556 3.960 0.000 0.000 0.267 21 G C 0.400 175.344 174.900 0.074 0.000 0.975 21 G CA 0.387 45.518 45.100 0.052 0.000 0.644 21 G HN 0.789 nan 8.290 nan 0.000 0.537 22 R N 0.007 120.557 120.500 0.085 0.000 2.312 22 R HA 0.548 4.888 4.340 0.000 0.000 0.311 22 R C -0.216 176.252 176.300 0.279 0.000 1.004 22 R CA -0.761 55.429 56.100 0.151 0.000 0.902 22 R CB 2.070 32.275 30.300 -0.159 0.000 1.073 22 R HN 0.084 nan 8.270 nan 0.000 0.457 23 V N 4.088 124.194 119.914 0.320 0.000 2.356 23 V HA 0.124 4.244 4.120 0.000 0.000 0.258 23 V C -0.832 175.446 176.094 0.306 0.000 1.065 23 V CA -0.286 62.145 62.300 0.220 0.000 0.935 23 V CB -0.770 31.112 31.823 0.099 0.000 1.061 23 V HN 0.554 nan 8.190 nan 0.000 0.484 24 Y N 3.145 123.464 120.300 0.030 0.000 2.338 24 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 24 Y C 0.073 175.989 175.900 0.026 0.000 0.965 24 Y CA -0.984 57.130 58.100 0.024 0.000 1.208 24 Y CB 2.066 40.538 38.460 0.019 0.000 1.132 24 Y HN 0.388 nan 8.280 nan 0.000 0.469 25 V N 6.097 126.007 119.914 -0.007 0.000 2.465 25 V HA 0.398 4.518 4.120 0.000 0.000 0.279 25 V C 0.096 176.208 176.094 0.030 0.000 1.045 25 V CA -0.541 61.768 62.300 0.014 0.000 0.938 25 V CB 1.020 32.834 31.823 -0.016 0.000 0.986 25 V HN 0.532 nan 8.190 nan 0.000 0.467 26 I N 4.015 124.614 120.570 0.049 0.000 2.465 26 I HA 0.536 4.706 4.170 0.000 0.000 0.291 26 I C -0.371 175.773 176.117 0.046 0.000 1.014 26 I CA -0.204 61.130 61.300 0.058 0.000 1.093 26 I CB 1.911 39.951 38.000 0.067 0.000 1.267 26 I HN 0.590 nan 8.210 nan 0.000 0.431 27 c N 3.520 122.159 118.600 0.064 0.000 3.044 27 c HA 0.276 4.846 4.570 0.000 0.000 0.315 27 c C 1.291 175.424 174.090 0.071 0.000 1.320 27 c CA -0.349 56.016 56.329 0.060 0.000 1.582 27 c CB 2.205 44.774 42.510 0.098 0.000 2.039 27 c HN 0.882 nan 8.230 nan 0.000 0.466 28 E N 0.904 121.139 120.200 0.059 0.000 2.465 28 E HA 0.058 4.408 4.350 0.000 0.000 0.191 28 E C -0.171 176.472 176.600 0.072 0.000 1.053 28 E CA 0.179 56.611 56.400 0.052 0.000 0.869 28 E CB 0.094 29.814 29.700 0.034 0.000 0.977 28 E HN 0.360 nan 8.360 nan 0.000 0.483 29 N N 0.926 119.704 118.700 0.131 0.000 2.476 29 N HA 0.099 4.839 4.740 0.000 0.000 0.257 29 N C -1.833 173.737 175.510 0.100 0.000 0.970 29 N CA -1.903 51.238 53.050 0.152 0.000 0.938 29 N CB 1.607 40.287 38.487 0.322 0.000 1.144 29 N HN -0.122 nan 8.380 nan 0.000 0.500 30 P HA -0.187 nan 4.420 nan 0.000 0.217 30 P C 0.691 177.929 177.300 -0.103 0.000 1.151 30 P CA 1.048 64.134 63.100 -0.023 0.000 0.849 30 P CB 0.410 32.093 31.700 -0.028 0.000 0.787 31 K N -0.489 119.775 120.400 -0.226 0.000 2.641 31 K HA -0.157 4.163 4.320 0.000 0.000 0.195 31 K C 0.533 176.598 176.600 -0.891 0.000 1.041 31 K CA 1.013 56.999 56.287 -0.501 0.000 0.937 31 K CB -0.803 31.377 32.500 -0.533 0.000 0.779 31 K HN 0.548 nan 8.250 nan 0.000 0.492 32 H N -1.558 117.501 119.070 -0.017 0.000 3.650 32 H HA 0.144 4.700 4.556 0.000 0.000 0.260 32 H C -0.353 174.952 175.328 -0.038 0.000 1.194 32 H CA -0.610 55.423 56.048 -0.025 0.000 1.135 32 H CB 0.414 30.164 29.762 -0.020 0.000 1.612 32 H HN -0.139 nan 8.280 nan 0.000 0.703 33 K N 2.543 122.955 120.400 0.019 0.000 2.110 33 K HA -0.142 4.178 4.320 0.000 0.000 0.246 33 K C -0.368 176.191 176.600 -0.068 0.000 1.338 33 K CA 0.633 56.915 56.287 -0.008 0.000 1.363 33 K CB -0.469 32.023 32.500 -0.014 0.000 0.786 33 K HN 0.603 nan 8.250 nan 0.000 0.466 34 Q N 2.814 122.562 119.800 -0.088 0.000 2.490 34 Q HA 0.107 4.447 4.340 0.000 0.000 0.226 34 Q C -0.443 175.328 176.000 -0.381 0.000 1.132 34 Q CA -0.126 55.581 55.803 -0.159 0.000 0.928 34 Q CB 0.542 29.226 28.738 -0.091 0.000 1.299 34 Q HN 0.197 nan 8.270 nan 0.000 0.528 35 R N 2.383 122.568 120.500 -0.524 0.000 2.229 35 R HA 0.137 4.477 4.340 0.000 0.000 0.332 35 R C -0.026 175.876 176.300 -0.664 0.000 0.989 35 R CA -0.167 55.226 56.100 -1.178 0.000 0.842 35 R CB 0.710 30.486 30.300 -0.874 0.000 1.119 35 R HN 0.518 nan 8.270 nan 0.000 0.456 36 Q N 1.182 120.672 119.800 -0.516 0.000 2.409 36 Q HA 0.354 4.694 4.340 0.000 0.000 0.345 36 Q C -0.493 175.592 176.000 0.141 0.000 0.847 36 Q CA -0.676 55.078 55.803 -0.081 0.000 1.092 36 Q CB 1.619 30.316 28.738 -0.070 0.000 1.377 36 Q HN 0.708 nan 8.270 nan 0.000 0.399 37 G N 0.000 109.068 108.800 0.447 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.295 45.100 0.325 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925