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 2wrr_1_9 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 1.092 121.486 120.400 -0.010 0.000 2.418 2 K HA 0.543 4.863 4.320 0.000 0.000 0.208 2 K C -0.051 176.515 176.600 -0.057 0.000 1.261 2 K CA 1.019 57.290 56.287 -0.027 0.000 0.874 2 K CB 1.270 33.756 32.500 -0.023 0.000 1.451 2 K HN 0.384 nan 8.250 nan 0.000 0.466 3 V N 4.088 123.970 119.914 -0.052 0.000 2.509 3 V HA 0.410 4.530 4.120 0.000 0.000 0.289 3 V C -0.691 175.373 176.094 -0.049 0.000 1.026 3 V CA -0.908 61.353 62.300 -0.066 0.000 0.872 3 V CB 1.698 33.479 31.823 -0.070 0.000 1.017 3 V HN 0.321 nan 8.190 nan 0.000 0.436 4 R N 3.225 123.695 120.500 -0.049 0.000 2.817 4 R HA 0.887 5.227 4.340 0.000 0.000 0.268 4 R C 0.227 176.505 176.300 -0.036 0.000 1.027 4 R CA -0.386 55.692 56.100 -0.037 0.000 0.928 4 R CB 2.187 32.468 30.300 -0.030 0.000 1.228 4 R HN 0.448 nan 8.270 nan 0.000 0.469 5 A N 0.320 123.123 122.820 -0.027 0.000 2.251 5 A HA 0.107 4.427 4.320 0.000 0.000 0.209 5 A C 0.393 177.966 177.584 -0.019 0.000 1.187 5 A CA 0.434 52.458 52.037 -0.023 0.000 0.823 5 A CB -0.082 18.907 19.000 -0.018 0.000 0.846 5 A HN 0.519 nan 8.150 nan 0.000 0.486 6 S N 0.289 115.976 115.700 -0.021 0.000 2.746 6 S HA 0.490 4.960 4.470 0.000 0.000 0.273 6 S C -0.891 173.696 174.600 -0.022 0.000 1.172 6 S CA -0.399 57.790 58.200 -0.018 0.000 1.116 6 S CB 0.514 63.704 63.200 -0.017 0.000 1.057 6 S HN 0.121 nan 8.310 nan 0.000 0.483 7 V N 6.445 126.347 119.914 -0.019 0.000 2.465 7 V HA 0.597 4.717 4.120 0.000 0.000 0.279 7 V C 0.037 176.122 176.094 -0.015 0.000 1.045 7 V CA -0.448 61.841 62.300 -0.018 0.000 0.938 7 V CB 1.260 33.076 31.823 -0.012 0.000 0.986 7 V HN 0.688 nan 8.190 nan 0.000 0.467 8 K N 3.707 124.093 120.400 -0.022 0.000 2.433 8 K HA 0.568 4.888 4.320 0.000 0.000 0.252 8 K C -0.541 176.040 176.600 -0.032 0.000 1.015 8 K CA -1.024 55.246 56.287 -0.027 0.000 0.860 8 K CB 2.421 34.897 32.500 -0.041 0.000 1.359 8 K HN 0.386 nan 8.250 nan 0.000 0.452 9 R N 1.259 121.741 120.500 -0.031 0.000 4.141 9 R HA 0.212 4.552 4.340 0.000 0.000 0.281 9 R C -0.237 176.017 176.300 -0.077 0.000 1.608 9 R CA -0.423 55.662 56.100 -0.025 0.000 1.426 9 R CB -0.811 29.489 30.300 -0.000 0.000 1.432 9 R HN 0.337 nan 8.270 nan 0.000 0.708 10 I N 1.934 122.402 120.570 -0.170 0.000 3.579 10 I HA -0.344 3.826 4.170 0.000 0.000 0.297 10 I C 1.302 177.232 176.117 -0.312 0.000 1.205 10 I CA 0.858 61.974 61.300 -0.308 0.000 1.575 10 I CB -1.477 36.198 38.000 -0.543 0.000 1.575 10 I HN 0.728 nan 8.210 nan 0.000 0.709 11 C N 2.345 121.580 119.300 -0.109 0.000 0.274 11 C HA -0.155 4.305 4.460 0.000 0.000 0.023 11 C C 1.000 176.002 174.990 0.021 0.000 0.180 11 C CA 0.401 59.414 59.018 -0.009 0.000 0.503 11 C CB -1.124 26.671 27.740 0.092 0.000 3.203 11 C HN 0.680 nan 8.230 nan 0.000 1.115 12 D N 0.831 121.264 120.400 0.055 0.000 3.118 12 D HA 0.090 4.730 4.640 0.000 0.000 0.222 12 D C 1.067 177.396 176.300 0.049 0.000 1.470 12 D CA 0.606 54.631 54.000 0.042 0.000 1.347 12 D CB -0.690 40.131 40.800 0.035 0.000 1.221 12 D HN 0.820 nan 8.370 nan 0.000 0.326 13 K N 0.810 121.245 120.400 0.058 0.000 2.699 13 K HA 0.081 4.401 4.320 0.000 0.000 0.197 13 K C 0.190 176.825 176.600 0.058 0.000 1.017 13 K CA 0.047 56.362 56.287 0.047 0.000 1.006 13 K CB -0.687 31.835 32.500 0.037 0.000 0.819 13 K HN 0.280 nan 8.250 nan 0.000 0.493 14 C N 0.680 120.022 119.300 0.070 0.000 2.351 14 C HA 0.432 4.892 4.460 0.000 0.000 0.359 14 C C 0.503 175.521 174.990 0.047 0.000 1.193 14 C CA -1.126 57.936 59.018 0.072 0.000 2.270 14 C CB 0.718 28.505 27.740 0.080 0.000 2.369 14 C HN 0.352 nan 8.230 nan 0.000 0.553 15 K N 0.199 120.627 120.400 0.046 0.000 2.263 15 K HA 0.702 5.022 4.320 0.000 0.000 0.249 15 K C -1.011 175.614 176.600 0.041 0.000 1.076 15 K CA -0.681 55.628 56.287 0.036 0.000 0.884 15 K CB 1.347 33.865 32.500 0.030 0.000 1.394 15 K HN 0.270 nan 8.250 nan 0.000 0.476 16 V N 1.376 121.311 119.914 0.036 0.000 2.909 16 V HA 0.178 4.298 4.120 0.000 0.000 0.362 16 V C 0.084 176.206 176.094 0.046 0.000 1.356 16 V CA -0.519 61.807 62.300 0.043 0.000 1.195 16 V CB -0.131 31.711 31.823 0.032 0.000 1.256 16 V HN 0.597 nan 8.190 nan 0.000 0.567 17 I N 2.577 123.171 120.570 0.041 0.000 2.932 17 I HA 0.064 4.234 4.170 0.000 0.000 0.295 17 I C 0.779 176.921 176.117 0.042 0.000 1.227 17 I CA 1.005 62.319 61.300 0.023 0.000 1.429 17 I CB 0.356 38.352 38.000 -0.007 0.000 1.339 17 I HN 0.527 nan 8.210 nan 0.000 0.589 18 R N 6.690 127.202 120.500 0.020 0.000 2.919 18 R HA 0.887 5.227 4.340 0.000 0.000 0.260 18 R C -1.107 175.184 176.300 -0.014 0.000 1.067 18 R CA -0.683 55.445 56.100 0.047 0.000 1.003 18 R CB 2.479 32.813 30.300 0.057 0.000 1.192 18 R HN 0.867 nan 8.270 nan 0.000 0.488 19 R N -0.124 120.387 120.500 0.019 0.000 3.139 19 R HA 0.154 4.494 4.340 0.000 0.000 0.287 19 R C -0.728 175.675 176.300 0.173 0.000 0.978 19 R CA -0.472 55.641 56.100 0.022 0.000 0.837 19 R CB -0.172 30.069 30.300 -0.099 0.000 1.330 19 R HN 0.866 nan 8.270 nan 0.000 0.527 20 H N -0.728 118.330 119.070 -0.019 0.000 4.897 20 H HA -0.233 4.323 4.556 0.000 0.000 0.105 20 H C 1.179 176.537 175.328 0.050 0.000 0.627 20 H CA 3.780 59.847 56.048 0.030 0.000 1.200 20 H CB -1.136 28.678 29.762 0.087 0.000 0.673 20 H HN 1.458 nan 8.280 nan 0.000 0.577 21 G N -0.919 107.989 108.800 0.181 0.000 2.273 21 G HA2 -0.133 3.827 3.960 0.000 0.000 0.162 21 G HA3 -0.133 3.827 3.960 0.000 0.000 0.162 21 G C -0.092 174.883 174.900 0.125 0.000 1.006 21 G CA -0.117 45.054 45.100 0.118 0.000 0.704 21 G HN 0.591 nan 8.290 nan 0.000 0.487 22 R N -0.323 120.288 120.500 0.185 0.000 2.795 22 R HA 0.686 5.026 4.340 0.000 0.000 0.275 22 R C -0.558 175.888 176.300 0.244 0.000 0.981 22 R CA -0.943 55.257 56.100 0.167 0.000 0.917 22 R CB 2.511 32.894 30.300 0.138 0.000 1.202 22 R HN 0.082 nan 8.270 nan 0.000 0.469 23 V N 2.859 122.870 119.914 0.162 0.000 2.385 23 V HA 0.247 4.367 4.120 0.000 0.000 0.269 23 V C -0.358 175.866 176.094 0.217 0.000 1.043 23 V CA -0.419 61.994 62.300 0.188 0.000 0.906 23 V CB -0.285 31.593 31.823 0.092 0.000 0.995 23 V HN 0.542 nan 8.190 nan 0.000 0.467 24 Y N 3.545 123.843 120.300 -0.005 0.000 2.616 24 Y HA 0.740 5.290 4.550 -0.000 0.000 0.389 24 Y C 0.469 176.370 175.900 0.001 0.000 1.342 24 Y CA -1.438 56.656 58.100 -0.009 0.000 1.625 24 Y CB 0.826 39.276 38.460 -0.018 0.000 1.685 24 Y HN 0.283 nan 8.280 nan 0.000 0.650 25 V N 1.508 121.545 119.914 0.206 0.000 2.928 25 V HA 0.171 4.291 4.120 0.000 0.000 0.257 25 V C -0.763 175.401 176.094 0.116 0.000 1.105 25 V CA -0.740 61.630 62.300 0.118 0.000 0.939 25 V CB 0.858 32.724 31.823 0.071 0.000 1.058 25 V HN 0.473 nan 8.190 nan 0.000 0.495 26 I N 3.416 124.045 120.570 0.099 0.000 2.713 26 I HA 0.644 4.814 4.170 0.000 0.000 0.300 26 I C 0.362 176.524 176.117 0.075 0.000 1.009 26 I CA 0.181 61.529 61.300 0.079 0.000 1.305 26 I CB 1.588 39.619 38.000 0.052 0.000 1.430 26 I HN 0.759 nan 8.210 nan 0.000 0.546 27 C N 3.384 122.720 119.300 0.060 0.000 3.266 27 C HA 0.159 4.619 4.460 0.000 0.000 0.369 27 C C 1.393 176.385 174.990 0.002 0.000 1.580 27 C CA -0.447 58.605 59.018 0.056 0.000 1.165 27 C CB 1.293 29.113 27.740 0.133 0.000 1.835 27 C HN 0.923 nan 8.230 nan 0.000 0.433 28 E N 1.097 121.286 120.200 -0.019 0.000 2.016 28 E HA -0.057 4.293 4.350 0.000 0.000 0.190 28 E C 0.419 176.964 176.600 -0.092 0.000 0.985 28 E CA 1.103 57.477 56.400 -0.043 0.000 0.802 28 E CB -0.182 29.499 29.700 -0.033 0.000 0.762 28 E HN 0.783 nan 8.360 nan 0.000 0.448 29 N N 0.597 119.180 118.700 -0.194 0.000 2.456 29 N HA 0.172 4.912 4.740 0.000 0.000 0.288 29 N C -1.945 173.397 175.510 -0.280 0.000 1.059 29 N CA -1.344 51.561 53.050 -0.242 0.000 0.946 29 N CB 1.820 40.131 38.487 -0.293 0.000 1.150 29 N HN -0.165 nan 8.380 nan 0.000 0.479 30 P HA -0.184 nan 4.420 nan 0.000 0.223 30 P C 0.594 177.864 177.300 -0.051 0.000 1.144 30 P CA 1.102 64.157 63.100 -0.075 0.000 0.783 30 P CB 0.182 31.858 31.700 -0.040 0.000 0.771 31 K N -0.821 119.516 120.400 -0.105 0.000 2.585 31 K HA -0.118 4.202 4.320 0.000 0.000 0.194 31 K C 1.025 177.812 176.600 0.310 0.000 1.037 31 K CA 0.724 57.042 56.287 0.053 0.000 0.964 31 K CB -0.375 32.161 32.500 0.061 0.000 0.787 31 K HN 0.532 nan 8.250 nan 0.000 0.488 32 H N -1.581 117.490 119.070 0.002 0.000 3.058 32 H HA 0.139 4.695 4.556 0.000 0.000 0.266 32 H C -0.328 175.003 175.328 0.004 0.000 1.135 32 H CA -0.509 55.540 56.048 0.002 0.000 1.174 32 H CB 0.679 30.445 29.762 0.006 0.000 1.581 32 H HN -0.118 nan 8.280 nan 0.000 0.553 33 K N 2.764 123.230 120.400 0.110 0.000 2.036 33 K HA -0.072 4.248 4.320 0.000 0.000 0.246 33 K C 0.020 176.636 176.600 0.026 0.000 1.148 33 K CA 0.232 56.560 56.287 0.067 0.000 1.200 33 K CB 0.094 32.619 32.500 0.043 0.000 0.964 33 K HN 0.130 nan 8.250 nan 0.000 0.364 34 Q N 1.456 121.271 119.800 0.025 0.000 2.227 34 Q HA 0.198 4.538 4.340 0.000 0.000 0.245 34 Q C 0.192 176.106 176.000 -0.145 0.000 0.926 34 Q CA 0.112 55.892 55.803 -0.037 0.000 0.895 34 Q CB 1.301 30.031 28.738 -0.013 0.000 1.230 34 Q HN 0.440 nan 8.270 nan 0.000 0.450 35 R N 1.561 121.927 120.500 -0.223 0.000 2.527 35 R HA 0.111 4.451 4.340 0.000 0.000 0.402 35 R C -0.991 175.148 176.300 -0.268 0.000 0.933 35 R CA 0.051 55.889 56.100 -0.437 0.000 1.171 35 R CB 0.420 30.375 30.300 -0.575 0.000 1.612 35 R HN 0.943 nan 8.270 nan 0.000 0.546 36 Q N -0.264 119.451 119.800 -0.142 0.000 3.166 36 Q HA -0.187 4.153 4.340 0.000 0.000 0.034 36 Q C -1.233 174.718 176.000 -0.082 0.000 1.672 36 Q CA 1.117 56.869 55.803 -0.085 0.000 0.271 36 Q CB -0.419 28.287 28.738 -0.053 0.000 0.583 36 Q HN 0.534 nan 8.270 nan 0.000 0.322 37 G N 0.000 108.765 108.800 -0.058 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 45.072 45.100 -0.047 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925