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 2pmz_1_Z DATA FIRST_RESID 6 DATA SEQUENCE CGKCWKTFTD EQLKVLPGVR CPYCGYKIIF MVRKPTIKIV KAI 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 175.012 174.990 0.037 0.000 1.270 6 C CA 0.000 59.033 59.018 0.026 0.000 1.963 6 C CB 0.000 27.753 27.740 0.022 0.000 2.134 7 G N 1.332 110.147 108.800 0.024 0.000 2.420 7 G HA2 0.645 4.606 3.960 0.002 0.000 0.331 7 G HA3 0.645 4.606 3.960 0.002 0.000 0.331 7 G C -1.340 173.535 174.900 -0.041 0.000 1.168 7 G CA -0.038 45.073 45.100 0.018 0.000 0.936 7 G HN 0.393 nan 8.290 nan 0.000 0.479 8 K N 0.236 120.571 120.400 -0.108 0.000 2.156 8 K HA 0.453 4.775 4.320 0.002 0.000 0.254 8 K C -0.285 176.082 176.600 -0.389 0.000 0.950 8 K CA -0.572 55.591 56.287 -0.207 0.000 0.849 8 K CB 2.092 34.435 32.500 -0.261 0.000 1.100 8 K HN 0.529 nan 8.250 nan 0.000 0.434 9 C N 2.069 121.193 119.300 -0.292 0.000 2.403 9 C HA 0.441 4.902 4.460 0.002 0.000 0.361 9 C C -0.367 174.367 174.990 -0.426 0.000 1.274 9 C CA -0.750 58.095 59.018 -0.289 0.000 2.433 9 C CB 0.056 27.738 27.740 -0.097 0.000 2.323 9 C HN 0.886 nan 8.230 nan 0.000 0.614 10 W N 3.583 124.485 121.300 -0.663 0.000 2.381 10 W HA 0.438 5.099 4.660 0.001 0.000 0.329 10 W C 1.079 177.295 176.519 -0.504 0.000 1.157 10 W CA 0.233 57.093 57.345 -0.808 0.000 1.240 10 W CB 0.549 29.080 29.460 -1.548 0.000 1.199 10 W HN 0.864 nan 8.180 nan 0.000 0.579 11 K N 0.157 120.448 120.400 -0.182 0.000 3.615 11 K HA -0.193 4.128 4.320 0.002 0.000 0.269 11 K C -0.164 176.473 176.600 0.063 0.000 1.107 11 K CA 1.734 58.048 56.287 0.045 0.000 1.059 11 K CB -1.930 30.704 32.500 0.224 0.000 1.317 11 K HN 0.687 nan 8.250 nan 0.000 0.494 12 T N -1.947 112.643 114.554 0.061 0.000 3.566 12 T HA 0.509 4.860 4.350 0.002 0.000 0.330 12 T C -0.246 174.552 174.700 0.163 0.000 0.877 12 T CA -0.689 61.484 62.100 0.123 0.000 1.030 12 T CB -0.166 68.754 68.868 0.087 0.000 1.033 12 T HN -0.045 nan 8.240 nan 0.000 0.463 13 F N 2.242 122.113 119.950 -0.131 0.000 2.665 13 F HA 0.225 4.754 4.527 0.003 0.000 0.360 13 F C 1.231 176.987 175.800 -0.073 0.000 1.168 13 F CA -0.410 57.520 58.000 -0.117 0.000 1.366 13 F CB -1.165 37.773 39.000 -0.103 0.000 1.592 13 F HN 0.476 nan 8.300 nan 0.000 0.610 14 T N 0.241 114.844 114.554 0.083 0.000 2.729 14 T HA 0.163 4.514 4.350 0.002 0.000 0.296 14 T C -0.115 174.591 174.700 0.010 0.000 0.928 14 T CA -0.747 61.377 62.100 0.040 0.000 1.045 14 T CB 0.146 69.028 68.868 0.023 0.000 0.902 14 T HN 0.133 nan 8.240 nan 0.000 0.500 15 D N 3.440 123.850 120.400 0.018 0.000 2.425 15 D HA 0.284 4.925 4.640 0.002 0.000 0.247 15 D C 0.609 176.907 176.300 -0.004 0.000 1.147 15 D CA 0.072 54.077 54.000 0.008 0.000 0.879 15 D CB 0.970 41.781 40.800 0.018 0.000 1.179 15 D HN 0.525 nan 8.370 nan 0.000 0.456 16 E N 0.916 121.112 120.200 -0.008 0.000 2.518 16 E HA 0.465 4.817 4.350 0.002 0.000 0.241 16 E C -0.322 176.275 176.600 -0.005 0.000 0.899 16 E CA -0.960 55.433 56.400 -0.011 0.000 0.888 16 E CB 1.116 30.807 29.700 -0.016 0.000 1.426 16 E HN 0.296 nan 8.360 nan 0.000 0.401 17 Q N 0.337 120.133 119.800 -0.006 0.000 2.421 17 Q HA 0.295 4.636 4.340 0.002 0.000 0.280 17 Q C 0.275 176.275 176.000 -0.001 0.000 1.085 17 Q CA -0.396 55.405 55.803 -0.002 0.000 0.807 17 Q CB 1.981 30.716 28.738 -0.005 0.000 1.405 17 Q HN 0.484 nan 8.270 nan 0.000 0.419 18 L N 0.838 122.063 121.223 0.003 0.000 2.757 18 L HA -0.151 4.190 4.340 0.002 0.000 0.243 18 L C 1.089 177.961 176.870 0.003 0.000 1.182 18 L CA 1.072 55.915 54.840 0.005 0.000 0.851 18 L CB -0.619 41.444 42.059 0.007 0.000 0.989 18 L HN 0.305 nan 8.230 nan 0.000 0.457 19 K N 0.675 121.075 120.400 -0.001 0.000 2.630 19 K HA 0.038 4.360 4.320 0.002 0.000 0.204 19 K C 1.049 177.648 176.600 -0.002 0.000 1.024 19 K CA -0.026 56.260 56.287 -0.003 0.000 1.157 19 K CB -0.094 32.402 32.500 -0.007 0.000 0.899 19 K HN 0.296 nan 8.250 nan 0.000 0.501 20 V N -0.198 119.717 119.914 0.001 0.000 2.506 20 V HA 0.094 4.215 4.120 0.002 0.000 0.313 20 V C -0.117 175.980 176.094 0.005 0.000 1.716 20 V CA 0.023 62.325 62.300 0.003 0.000 1.690 20 V CB -1.545 30.282 31.823 0.007 0.000 1.389 20 V HN 0.125 nan 8.190 nan 0.000 0.483 21 L N 1.856 123.080 121.223 0.003 0.000 2.322 21 L HA 0.599 4.940 4.340 0.002 0.000 0.281 21 L C -0.594 176.278 176.870 0.004 0.000 1.014 21 L CA -1.395 53.447 54.840 0.004 0.000 0.815 21 L CB 1.487 43.547 42.059 0.002 0.000 1.247 21 L HN 0.141 nan 8.230 nan 0.000 0.421 22 P HA 0.091 nan 4.420 nan 0.000 0.216 22 P C 0.770 178.075 177.300 0.008 0.000 1.151 22 P CA 0.290 63.394 63.100 0.007 0.000 0.863 22 P CB 0.289 31.993 31.700 0.006 0.000 0.790 23 G N 0.671 109.477 108.800 0.010 0.000 2.771 23 G HA2 0.040 4.001 3.960 0.002 0.000 0.242 23 G HA3 0.040 4.001 3.960 0.002 0.000 0.242 23 G C 0.630 175.538 174.900 0.013 0.000 1.233 23 G CA -0.239 44.868 45.100 0.012 0.000 0.858 23 G HN 0.131 nan 8.290 nan 0.000 0.591 24 V N 1.130 121.053 119.914 0.015 0.000 3.633 24 V HA 0.116 4.238 4.120 0.002 0.000 0.283 24 V C 1.967 178.075 176.094 0.024 0.000 1.305 24 V CA 0.342 62.652 62.300 0.018 0.000 1.153 24 V CB -1.047 30.787 31.823 0.018 0.000 0.950 24 V HN 0.662 nan 8.190 nan 0.000 0.432 25 R N -0.060 120.455 120.500 0.026 0.000 0.907 25 R HA 0.360 4.701 4.340 0.002 0.000 0.051 25 R C 0.603 176.922 176.300 0.032 0.000 0.449 25 R CA 0.827 56.950 56.100 0.038 0.000 2.146 25 R CB -0.115 30.211 30.300 0.043 0.000 0.497 25 R HN 0.605 nan 8.270 nan 0.000 0.796 26 C N -3.104 116.218 119.300 0.036 0.000 3.271 26 C HA 0.330 4.791 4.460 0.002 0.000 0.353 26 C C -2.815 172.184 174.990 0.015 0.000 1.510 26 C CA -1.604 57.425 59.018 0.018 0.000 1.149 26 C CB 0.573 28.323 27.740 0.017 0.000 1.713 26 C HN 0.579 nan 8.230 nan 0.000 0.421 27 P HA 0.218 nan 4.420 nan 0.000 0.270 27 P C 0.219 177.530 177.300 0.018 0.000 1.242 27 P CA 1.597 64.638 63.100 -0.098 0.000 0.768 27 P CB -0.241 31.363 31.700 -0.161 0.000 0.820 28 Y N -0.236 120.080 120.300 0.027 0.000 2.728 28 Y HA -0.377 4.174 4.550 0.002 0.000 0.481 28 Y C 1.229 177.157 175.900 0.046 0.000 1.108 28 Y CA 0.697 58.817 58.100 0.033 0.000 2.921 28 Y CB -2.009 36.471 38.460 0.034 0.000 1.016 28 Y HN 0.280 nan 8.280 nan 0.000 0.580 29 C N 2.740 122.191 119.300 0.251 0.000 2.409 29 C HA 0.064 4.526 4.460 0.002 0.000 0.399 29 C C 1.999 177.086 174.990 0.161 0.000 1.505 29 C CA 0.919 60.056 59.018 0.199 0.000 1.435 29 C CB -0.357 27.498 27.740 0.192 0.000 2.462 29 C HN 0.684 nan 8.230 nan 0.000 0.619 30 G N 2.076 110.953 108.800 0.128 0.000 2.679 30 G HA2 -0.092 3.869 3.960 0.002 0.000 0.212 30 G HA3 -0.092 3.869 3.960 0.002 0.000 0.212 30 G C 0.439 175.382 174.900 0.071 0.000 1.137 30 G CA -0.122 45.021 45.100 0.072 0.000 0.787 30 G HN 0.832 nan 8.290 nan 0.000 0.534 31 Y N 1.402 121.720 120.300 0.029 0.000 2.802 31 Y HA 0.060 4.611 4.550 0.001 0.000 0.333 31 Y C 1.117 177.013 175.900 -0.006 0.000 1.244 31 Y CA 0.419 58.528 58.100 0.015 0.000 1.558 31 Y CB 0.601 39.098 38.460 0.062 0.000 1.233 31 Y HN 0.041 nan 8.280 nan 0.000 0.547 32 K N 5.908 126.419 120.400 0.184 0.000 2.681 32 K HA 0.180 4.501 4.320 0.002 0.000 0.211 32 K C 0.213 176.896 176.600 0.138 0.000 1.075 32 K CA -0.064 56.291 56.287 0.113 0.000 1.141 32 K CB 0.577 33.097 32.500 0.033 0.000 0.896 32 K HN 0.610 nan 8.250 nan 0.000 0.470 33 I N 1.165 121.882 120.570 0.244 0.000 3.783 33 I HA 0.061 4.232 4.170 0.002 0.000 0.310 33 I C 1.041 177.102 176.117 -0.092 0.000 1.274 33 I CA -0.300 61.073 61.300 0.122 0.000 1.294 33 I CB -0.250 37.837 38.000 0.145 0.000 1.051 33 I HN 0.384 nan 8.210 nan 0.000 0.435 34 I N 3.345 123.820 120.570 -0.158 0.000 3.229 34 I HA -0.252 3.920 4.170 0.002 0.000 0.341 34 I C -0.732 175.289 176.117 -0.159 0.000 1.181 34 I CA 1.002 62.132 61.300 -0.284 0.000 1.491 34 I CB 0.132 38.070 38.000 -0.104 0.000 1.281 34 I HN 0.047 nan 8.210 nan 0.000 0.524 35 F N 5.176 125.119 119.950 -0.011 0.000 2.668 35 F HA 0.549 5.077 4.527 0.002 0.000 0.309 35 F C -0.498 175.286 175.800 -0.026 0.000 1.117 35 F CA -1.527 56.465 58.000 -0.012 0.000 0.951 35 F CB 0.461 39.457 39.000 -0.006 0.000 1.323 35 F HN 0.359 nan 8.300 nan 0.000 0.451 36 M N 1.462 121.214 119.600 0.253 0.000 2.162 36 M HA 0.400 4.881 4.480 0.002 0.000 0.273 36 M C -0.350 176.030 176.300 0.133 0.000 1.189 36 M CA 0.281 55.664 55.300 0.137 0.000 1.132 36 M CB 0.580 33.223 32.600 0.071 0.000 1.358 36 M HN 0.649 nan 8.290 nan 0.000 0.430 37 V N -0.076 119.882 119.914 0.074 0.000 3.232 37 V HA 0.393 4.514 4.120 0.002 0.000 0.303 37 V C -0.930 175.181 176.094 0.028 0.000 1.311 37 V CA -1.025 61.307 62.300 0.053 0.000 1.061 37 V CB 2.190 34.055 31.823 0.071 0.000 1.085 37 V HN 0.885 nan 8.190 nan 0.000 0.447 38 R N 2.657 123.169 120.500 0.020 0.000 2.481 38 R HA -0.043 4.298 4.340 0.002 0.000 0.291 38 R C -0.043 176.266 176.300 0.015 0.000 0.934 38 R CA 0.376 56.483 56.100 0.013 0.000 1.116 38 R CB 0.132 30.439 30.300 0.013 0.000 0.895 38 R HN 0.642 nan 8.270 nan 0.000 0.410 39 K N 6.793 127.199 120.400 0.010 0.000 2.378 39 K HA 0.108 4.429 4.320 0.002 0.000 0.288 39 K C -1.847 174.759 176.600 0.009 0.000 1.057 39 K CA -1.564 54.729 56.287 0.010 0.000 0.971 39 K CB 0.712 33.216 32.500 0.007 0.000 0.975 39 K HN 0.471 nan 8.250 nan 0.000 0.475 40 P HA -0.024 nan 4.420 nan 0.000 0.252 40 P C -1.156 176.148 177.300 0.007 0.000 1.635 40 P CA 0.162 63.268 63.100 0.009 0.000 1.206 40 P CB 0.012 31.718 31.700 0.010 0.000 1.911 41 T N 1.965 116.523 114.554 0.006 0.000 2.901 41 T HA 0.329 4.680 4.350 0.002 0.000 0.293 41 T C -0.039 174.663 174.700 0.003 0.000 1.084 41 T CA -0.772 61.331 62.100 0.004 0.000 1.008 41 T CB 1.360 70.230 68.868 0.004 0.000 1.170 41 T HN 0.062 nan 8.240 nan 0.000 0.509 42 I N 2.436 123.007 120.570 0.002 0.000 2.471 42 I HA 0.168 4.339 4.170 0.002 0.000 0.294 42 I C -0.208 175.909 176.117 0.001 0.000 1.123 42 I CA -0.150 61.151 61.300 0.002 0.000 1.336 42 I CB -0.716 37.285 38.000 0.001 0.000 1.430 42 I HN 0.368 nan 8.210 nan 0.000 0.533 43 K N 8.606 129.007 120.400 0.001 0.000 2.292 43 K HA 0.420 4.741 4.320 0.002 0.000 0.270 43 K C -0.707 175.893 176.600 -0.000 0.000 1.062 43 K CA -0.472 55.815 56.287 0.000 0.000 0.916 43 K CB 0.979 33.479 32.500 0.000 0.000 1.166 43 K HN 0.557 nan 8.250 nan 0.000 0.458 44 I N 3.571 124.141 120.570 -0.000 0.000 2.337 44 I HA 0.142 4.313 4.170 0.002 0.000 0.291 44 I C -0.154 175.963 176.117 -0.001 0.000 1.046 44 I CA -0.867 60.433 61.300 -0.000 0.000 1.324 44 I CB 1.008 39.008 38.000 -0.000 0.000 1.409 44 I HN 0.120 nan 8.210 nan 0.000 0.494 45 V N 7.031 126.944 119.914 -0.001 0.000 2.448 45 V HA 0.260 4.381 4.120 0.002 0.000 0.295 45 V C 0.086 176.179 176.094 -0.001 0.000 1.025 45 V CA -1.031 61.269 62.300 -0.001 0.000 0.859 45 V CB 1.756 33.578 31.823 -0.001 0.000 0.988 45 V HN 0.649 nan 8.190 nan 0.000 0.431 46 K N 3.639 124.038 120.400 -0.001 0.000 2.378 46 K HA 0.400 4.721 4.320 0.002 0.000 0.288 46 K C 0.157 176.757 176.600 -0.001 0.000 1.057 46 K CA -0.059 56.227 56.287 -0.001 0.000 0.971 46 K CB 0.944 33.443 32.500 -0.001 0.000 0.975 46 K HN 0.669 nan 8.250 nan 0.000 0.475 47 A N 6.765 129.584 122.820 -0.001 0.000 3.026 47 A HA 0.214 4.535 4.320 0.002 0.000 0.272 47 A C 0.352 177.936 177.584 -0.001 0.000 1.782 47 A CA -0.597 51.439 52.037 -0.001 0.000 1.451 47 A CB -0.626 18.373 19.000 -0.001 0.000 1.081 47 A HN 0.680 nan 8.150 nan 0.000 0.611 48 I N 0.000 120.569 120.570 -0.001 0.000 2.984 48 I HA 0.000 4.171 4.170 0.002 0.000 0.288 48 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 48 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494