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 3i20_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 0.780 121.193 120.400 0.021 0.000 2.168 2 K HA 0.533 4.853 4.320 0.000 0.000 0.258 2 K C 0.591 177.200 176.600 0.015 0.000 1.010 2 K CA -0.469 55.829 56.287 0.019 0.000 0.929 2 K CB 1.468 33.983 32.500 0.024 0.000 0.998 2 K HN 0.654 nan 8.250 nan 0.000 0.479 3 V N -1.957 117.964 119.914 0.011 0.000 3.250 3 V HA 0.027 4.147 4.120 0.000 0.000 0.240 3 V C 0.587 176.685 176.094 0.007 0.000 1.275 3 V CA -0.316 61.989 62.300 0.009 0.000 1.206 3 V CB -0.688 31.139 31.823 0.007 0.000 0.976 3 V HN 0.989 nan 8.190 nan 0.000 0.467 4 R N 1.344 121.848 120.500 0.006 0.000 2.159 4 R HA -0.263 4.077 4.340 0.000 0.000 0.354 4 R C 1.092 177.394 176.300 0.003 0.000 0.982 4 R CA 1.143 57.245 56.100 0.005 0.000 1.011 4 R CB -1.222 29.082 30.300 0.005 0.000 0.725 4 R HN 0.650 nan 8.270 nan 0.000 0.416 5 A N 1.034 123.855 122.820 0.002 0.000 1.861 5 A HA 0.006 4.326 4.320 0.000 0.000 0.212 5 A C 1.087 178.670 177.584 -0.000 0.000 1.199 5 A CA 1.196 53.233 52.037 0.001 0.000 0.613 5 A CB -0.374 18.626 19.000 0.000 0.000 0.846 5 A HN 0.966 nan 8.150 nan 0.000 0.446 6 S N -0.257 115.443 115.700 -0.001 0.000 2.513 6 S HA 0.417 4.887 4.470 0.000 0.000 0.276 6 S C 0.825 175.422 174.600 -0.004 0.000 1.254 6 S CA -0.151 58.046 58.200 -0.004 0.000 1.053 6 S CB 1.469 64.666 63.200 -0.005 0.000 0.958 6 S HN 0.982 nan 8.310 nan 0.000 0.491 7 V N 1.038 120.948 119.914 -0.007 0.000 2.735 7 V HA 0.464 4.584 4.120 0.000 0.000 0.234 7 V C 0.322 176.405 176.094 -0.018 0.000 1.121 7 V CA 0.036 62.332 62.300 -0.008 0.000 1.160 7 V CB -1.970 29.851 31.823 -0.004 0.000 0.908 7 V HN 1.032 nan 8.190 nan 0.000 0.495 8 K N 0.240 120.627 120.400 -0.021 0.000 0.966 8 K HA -0.158 4.162 4.320 0.000 0.000 0.755 8 K C -0.823 175.748 176.600 -0.049 0.000 2.509 8 K CA 1.037 57.304 56.287 -0.033 0.000 1.659 8 K CB -0.650 31.828 32.500 -0.036 0.000 2.774 8 K HN 0.616 nan 8.250 nan 0.000 0.188 9 K N 0.883 121.245 120.400 -0.062 0.000 2.095 9 K HA 0.516 4.836 4.320 0.000 0.000 0.252 9 K C 0.607 177.114 176.600 -0.154 0.000 0.977 9 K CA -0.627 55.606 56.287 -0.090 0.000 0.900 9 K CB 0.570 33.032 32.500 -0.062 0.000 1.060 9 K HN 0.493 nan 8.250 nan 0.000 0.449 10 L N -0.896 120.159 121.223 -0.280 0.000 2.641 10 L HA 0.271 4.611 4.340 0.000 0.000 0.207 10 L C 0.690 177.379 176.870 -0.301 0.000 1.049 10 L CA -0.270 54.334 54.840 -0.394 0.000 0.866 10 L CB 0.078 41.675 42.059 -0.769 0.000 1.264 10 L HN 0.725 nan 8.230 nan 0.000 0.483 11 c N -0.053 118.385 118.600 -0.270 0.000 2.352 11 c HA 0.418 4.988 4.570 0.000 0.000 0.387 11 c C 1.928 176.002 174.090 -0.026 0.000 1.294 11 c CA -0.688 55.614 56.329 -0.046 0.000 2.137 11 c CB 1.311 43.890 42.510 0.115 0.000 2.146 11 c HN 0.579 nan 8.230 nan 0.000 0.559 12 R N 0.990 121.491 120.500 0.003 0.000 2.328 12 R HA 0.030 4.370 4.340 0.000 0.000 0.207 12 R C 0.907 177.212 176.300 0.010 0.000 1.056 12 R CA 1.619 57.720 56.100 0.002 0.000 1.016 12 R CB -0.762 29.541 30.300 0.006 0.000 0.872 12 R HN 0.781 nan 8.270 nan 0.000 0.471 13 N N 0.018 118.733 118.700 0.025 0.000 2.356 13 N HA 0.037 4.777 4.740 0.000 0.000 0.178 13 N C -0.111 175.417 175.510 0.029 0.000 1.075 13 N CA 0.008 53.076 53.050 0.030 0.000 0.889 13 N CB 0.201 38.715 38.487 0.044 0.000 0.999 13 N HN 0.073 nan 8.380 nan 0.000 0.464 14 C N 1.809 121.121 119.300 0.020 0.000 2.641 14 C HA 0.026 4.486 4.460 0.000 0.000 0.412 14 C C 1.822 176.814 174.990 0.003 0.000 1.312 14 C CA 0.326 59.349 59.018 0.009 0.000 1.838 14 C CB 0.353 28.068 27.740 -0.042 0.000 2.682 14 C HN 0.396 nan 8.230 nan 0.000 0.627 15 K N 1.224 121.628 120.400 0.007 0.000 2.474 15 K HA 0.271 4.591 4.320 0.000 0.000 0.204 15 K C 0.006 176.606 176.600 0.001 0.000 1.220 15 K CA 0.063 56.353 56.287 0.004 0.000 0.966 15 K CB 0.221 32.726 32.500 0.009 0.000 1.049 15 K HN 0.697 nan 8.250 nan 0.000 0.554 16 I N 1.950 122.520 120.570 -0.000 0.000 8.511 16 I HA -0.248 3.922 4.170 0.000 0.000 0.126 16 I C -0.949 175.169 176.117 0.001 0.000 1.779 16 I CA 0.591 61.891 61.300 -0.001 0.000 2.154 16 I CB -0.998 36.999 38.000 -0.005 0.000 3.703 16 I HN -0.187 nan 8.210 nan 0.000 0.204 17 V N 6.832 126.748 119.914 0.003 0.000 2.697 17 V HA 0.274 4.394 4.120 0.000 0.000 0.300 17 V C 0.191 176.287 176.094 0.003 0.000 1.115 17 V CA -0.898 61.404 62.300 0.003 0.000 0.912 17 V CB 2.196 34.021 31.823 0.005 0.000 1.024 17 V HN 0.681 nan 8.190 nan 0.000 0.431 18 K N 4.834 125.235 120.400 0.002 0.000 2.285 18 K HA 0.535 4.855 4.320 0.000 0.000 0.286 18 K C -0.307 176.295 176.600 0.002 0.000 1.072 18 K CA -0.393 55.895 56.287 0.002 0.000 0.913 18 K CB 0.600 33.100 32.500 0.001 0.000 1.067 18 K HN 0.609 nan 8.250 nan 0.000 0.479 19 R N 3.410 123.911 120.500 0.003 0.000 2.711 19 R HA 0.160 4.500 4.340 0.000 0.000 0.284 19 R C -0.290 176.011 176.300 0.002 0.000 0.968 19 R CA -0.667 55.434 56.100 0.003 0.000 0.924 19 R CB 1.211 31.513 30.300 0.003 0.000 1.162 19 R HN 0.813 nan 8.270 nan 0.000 0.465 20 D N 0.678 121.079 120.400 0.002 0.000 3.584 20 D HA -0.267 4.373 4.640 0.000 0.000 0.153 20 D C 0.917 177.218 176.300 0.001 0.000 0.949 20 D CA 2.262 56.263 54.000 0.002 0.000 1.011 20 D CB -0.772 40.029 40.800 0.002 0.000 0.476 20 D HN 0.801 nan 8.370 nan 0.000 0.460 21 G N -0.942 107.858 108.800 0.001 0.000 3.605 21 G HA2 0.449 4.409 3.960 0.000 0.000 0.277 21 G HA3 0.449 4.409 3.960 0.000 0.000 0.277 21 G C -0.478 174.423 174.900 0.001 0.000 1.093 21 G CA 0.053 45.153 45.100 0.001 0.000 0.821 21 G HN 0.278 nan 8.290 nan 0.000 0.532 22 V N 1.447 121.363 119.914 0.002 0.000 2.487 22 V HA 0.391 4.511 4.120 0.000 0.000 0.298 22 V C -0.043 176.052 176.094 0.002 0.000 1.028 22 V CA -0.966 61.336 62.300 0.002 0.000 0.860 22 V CB 2.033 33.858 31.823 0.003 0.000 0.991 22 V HN 0.151 nan 8.190 nan 0.000 0.427 23 I N 5.181 125.752 120.570 0.002 0.000 2.556 23 I HA 0.336 4.506 4.170 0.000 0.000 0.284 23 I C 0.563 176.682 176.117 0.003 0.000 1.114 23 I CA 0.352 61.653 61.300 0.002 0.000 1.418 23 I CB 0.503 38.503 38.000 0.000 0.000 1.394 23 I HN 0.605 nan 8.210 nan 0.000 0.552 24 R N 3.989 124.491 120.500 0.004 0.000 2.930 24 R HA 0.795 5.135 4.340 0.000 0.000 0.257 24 R C -1.552 174.753 176.300 0.007 0.000 1.107 24 R CA -0.883 55.221 56.100 0.007 0.000 0.999 24 R CB 2.257 32.562 30.300 0.008 0.000 1.209 24 R HN 0.271 nan 8.270 nan 0.000 0.486 25 V N 2.746 122.667 119.914 0.012 0.000 2.443 25 V HA 0.426 4.546 4.120 0.000 0.000 0.293 25 V C -0.842 175.268 176.094 0.027 0.000 1.021 25 V CA -0.732 61.577 62.300 0.015 0.000 0.848 25 V CB 1.677 33.509 31.823 0.015 0.000 0.998 25 V HN 0.488 nan 8.190 nan 0.000 0.424 26 I N 3.621 124.206 120.570 0.025 0.000 2.362 26 I HA 0.391 4.561 4.170 0.000 0.000 0.289 26 I C -0.019 176.126 176.117 0.047 0.000 0.994 26 I CA -0.376 60.944 61.300 0.033 0.000 1.158 26 I CB 1.347 39.361 38.000 0.022 0.000 1.315 26 I HN 0.600 nan 8.210 nan 0.000 0.451 27 c N 5.085 123.728 118.600 0.073 0.000 2.303 27 c HA 0.361 4.931 4.570 0.000 0.000 0.326 27 c C 1.702 175.825 174.090 0.055 0.000 1.285 27 c CA -0.306 56.079 56.329 0.093 0.000 1.675 27 c CB 0.713 43.350 42.510 0.213 0.000 2.289 27 c HN 0.938 nan 8.230 nan 0.000 0.512 28 S N 3.170 118.895 115.700 0.042 0.000 2.607 28 S HA 0.071 4.541 4.470 0.000 0.000 0.224 28 S C 1.086 175.698 174.600 0.020 0.000 0.969 28 S CA 0.716 58.931 58.200 0.025 0.000 0.927 28 S CB 0.076 63.288 63.200 0.020 0.000 0.772 28 S HN 0.966 nan 8.310 nan 0.000 0.533 29 A N 0.719 123.558 122.820 0.031 0.000 1.997 29 A HA 0.489 4.809 4.320 0.000 0.000 0.198 29 A C 0.635 178.206 177.584 -0.022 0.000 1.449 29 A CA 0.090 52.137 52.037 0.017 0.000 0.908 29 A CB 0.318 19.343 19.000 0.041 0.000 0.984 29 A HN 0.349 nan 8.150 nan 0.000 0.487 30 E N -0.022 120.151 120.200 -0.045 0.000 2.267 30 E HA 0.463 4.813 4.350 0.000 0.000 0.248 30 E C -2.359 174.115 176.600 -0.209 0.000 0.899 30 E CA -2.610 53.653 56.400 -0.228 0.000 0.764 30 E CB 1.613 30.962 29.700 -0.584 0.000 1.227 30 E HN 0.016 nan 8.360 nan 0.000 0.421 31 P HA -0.229 nan 4.420 nan 0.000 0.215 31 P C 0.600 177.855 177.300 -0.075 0.000 1.163 31 P CA 1.600 64.659 63.100 -0.068 0.000 0.894 31 P CB 0.245 31.911 31.700 -0.056 0.000 0.791 32 K N -1.310 119.007 120.400 -0.137 0.000 2.189 32 K HA -0.237 4.083 4.320 0.000 0.000 0.207 32 K C 1.929 178.528 176.600 -0.001 0.000 1.046 32 K CA 1.663 57.892 56.287 -0.097 0.000 0.928 32 K CB -0.824 31.591 32.500 -0.142 0.000 0.720 32 K HN 0.504 nan 8.250 nan 0.000 0.458 33 H N 0.210 119.280 119.070 -0.000 0.000 2.529 33 H HA 0.037 4.593 4.556 -0.000 0.000 0.277 33 H C 0.550 175.878 175.328 -0.000 0.000 0.999 33 H CA -0.292 55.756 56.048 -0.000 0.000 1.256 33 H CB 0.229 29.991 29.762 -0.000 0.000 1.402 33 H HN 0.041 nan 8.280 nan 0.000 0.566 34 K N 1.974 122.442 120.400 0.113 0.000 2.524 34 K HA -0.056 4.264 4.320 0.000 0.000 0.279 34 K C -0.537 176.093 176.600 0.050 0.000 0.993 34 K CA 0.667 56.992 56.287 0.064 0.000 1.030 34 K CB 0.392 32.913 32.500 0.035 0.000 0.891 34 K HN 0.293 nan 8.250 nan 0.000 0.488 35 Q N 2.350 122.171 119.800 0.036 0.000 2.462 35 Q HA 0.375 4.715 4.340 0.000 0.000 0.285 35 Q C -0.844 175.166 176.000 0.016 0.000 1.035 35 Q CA -1.044 54.775 55.803 0.025 0.000 0.799 35 Q CB 2.489 31.241 28.738 0.023 0.000 1.452 35 Q HN 0.557 nan 8.270 nan 0.000 0.404 36 R N 0.163 120.671 120.500 0.012 0.000 3.378 36 R HA 0.251 4.591 4.340 0.000 0.000 0.224 36 R C -0.836 175.468 176.300 0.006 0.000 1.689 36 R CA -0.508 55.597 56.100 0.009 0.000 0.985 36 R CB 0.971 31.276 30.300 0.008 0.000 1.957 36 R HN 0.761 nan 8.270 nan 0.000 0.541 37 Q N 0.353 120.156 119.800 0.005 0.000 2.386 37 Q HA -0.173 4.167 4.340 0.000 0.000 0.371 37 Q C -0.884 175.118 176.000 0.003 0.000 1.309 37 Q CA 0.645 56.450 55.803 0.003 0.000 1.175 37 Q CB -1.207 27.533 28.738 0.003 0.000 1.352 37 Q HN 0.666 nan 8.270 nan 0.000 0.326 38 G N 0.000 108.801 108.800 0.002 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 45.100 45.100 0.000 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000