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 2wro_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 0.000 176.308 176.300 0.013 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 1.113 121.508 120.400 -0.010 0.000 2.418 2 K HA 0.542 4.862 4.320 0.000 0.000 0.208 2 K C -0.041 176.525 176.600 -0.057 0.000 1.261 2 K CA 1.021 57.292 56.287 -0.027 0.000 0.874 2 K CB 1.253 33.739 32.500 -0.023 0.000 1.451 2 K HN 0.389 nan 8.250 nan 0.000 0.466 3 V N 4.130 124.013 119.914 -0.052 0.000 2.498 3 V HA 0.409 4.529 4.120 0.000 0.000 0.283 3 V C -0.688 175.376 176.094 -0.049 0.000 1.015 3 V CA -0.907 61.353 62.300 -0.066 0.000 0.867 3 V CB 1.666 33.447 31.823 -0.070 0.000 1.025 3 V HN 0.319 nan 8.190 nan 0.000 0.441 4 R N 3.190 123.661 120.500 -0.049 0.000 2.817 4 R HA 0.884 5.224 4.340 0.000 0.000 0.268 4 R C 0.229 176.507 176.300 -0.036 0.000 1.027 4 R CA -0.385 55.693 56.100 -0.037 0.000 0.928 4 R CB 2.209 32.490 30.300 -0.030 0.000 1.228 4 R HN 0.444 nan 8.270 nan 0.000 0.469 5 A N 0.357 123.161 122.820 -0.027 0.000 2.259 5 A HA 0.102 4.422 4.320 0.000 0.000 0.208 5 A C 0.392 177.964 177.584 -0.020 0.000 1.201 5 A CA 0.440 52.463 52.037 -0.023 0.000 0.824 5 A CB -0.094 18.895 19.000 -0.018 0.000 0.838 5 A HN 0.523 nan 8.150 nan 0.000 0.485 6 S N 0.282 115.969 115.700 -0.022 0.000 2.745 6 S HA 0.491 4.961 4.470 0.000 0.000 0.283 6 S C -0.884 173.703 174.600 -0.022 0.000 1.170 6 S CA -0.402 57.787 58.200 -0.019 0.000 1.119 6 S CB 0.531 63.720 63.200 -0.017 0.000 1.035 6 S HN 0.122 nan 8.310 nan 0.000 0.483 7 V N 6.476 126.378 119.914 -0.019 0.000 2.465 7 V HA 0.594 4.714 4.120 0.000 0.000 0.279 7 V C 0.033 176.118 176.094 -0.015 0.000 1.045 7 V CA -0.457 61.832 62.300 -0.019 0.000 0.938 7 V CB 1.245 33.060 31.823 -0.013 0.000 0.986 7 V HN 0.685 nan 8.190 nan 0.000 0.467 8 K N 3.721 124.108 120.400 -0.023 0.000 2.433 8 K HA 0.568 4.888 4.320 0.000 0.000 0.252 8 K C -0.520 176.060 176.600 -0.033 0.000 1.015 8 K CA -1.022 55.248 56.287 -0.028 0.000 0.860 8 K CB 2.423 34.899 32.500 -0.041 0.000 1.359 8 K HN 0.388 nan 8.250 nan 0.000 0.452 9 R N 1.271 121.753 120.500 -0.031 0.000 4.141 9 R HA 0.208 4.548 4.340 0.000 0.000 0.281 9 R C -0.224 176.030 176.300 -0.077 0.000 1.608 9 R CA -0.418 55.667 56.100 -0.026 0.000 1.426 9 R CB -0.819 29.481 30.300 -0.001 0.000 1.432 9 R HN 0.336 nan 8.270 nan 0.000 0.708 10 I N 1.913 122.380 120.570 -0.171 0.000 3.579 10 I HA -0.342 3.828 4.170 0.000 0.000 0.297 10 I C 1.293 177.222 176.117 -0.313 0.000 1.205 10 I CA 0.846 61.960 61.300 -0.310 0.000 1.575 10 I CB -1.513 36.157 38.000 -0.551 0.000 1.575 10 I HN 0.724 nan 8.210 nan 0.000 0.709 11 C N 2.245 121.480 119.300 -0.107 0.000 0.274 11 C HA -0.150 4.310 4.460 0.000 0.000 0.023 11 C C 0.997 176.000 174.990 0.021 0.000 0.180 11 C CA 0.389 59.403 59.018 -0.007 0.000 0.503 11 C CB -1.079 26.718 27.740 0.095 0.000 3.203 11 C HN 0.665 nan 8.230 nan 0.000 1.115 12 D N 0.828 121.261 120.400 0.055 0.000 3.081 12 D HA 0.091 4.731 4.640 0.000 0.000 0.243 12 D C 1.063 177.393 176.300 0.049 0.000 1.388 12 D CA 0.611 54.636 54.000 0.042 0.000 1.245 12 D CB -0.681 40.139 40.800 0.035 0.000 1.319 12 D HN 0.817 nan 8.370 nan 0.000 0.377 13 K N 0.809 121.244 120.400 0.058 0.000 2.699 13 K HA 0.089 4.409 4.320 0.000 0.000 0.197 13 K C 0.169 176.805 176.600 0.059 0.000 1.017 13 K CA 0.037 56.353 56.287 0.048 0.000 1.006 13 K CB -0.671 31.851 32.500 0.036 0.000 0.819 13 K HN 0.281 nan 8.250 nan 0.000 0.493 14 C N 0.683 120.025 119.300 0.070 0.000 2.351 14 C HA 0.435 4.895 4.460 0.000 0.000 0.359 14 C C 0.485 175.503 174.990 0.047 0.000 1.193 14 C CA -1.141 57.920 59.018 0.072 0.000 2.270 14 C CB 0.716 28.504 27.740 0.080 0.000 2.369 14 C HN 0.352 nan 8.230 nan 0.000 0.553 15 K N 0.267 120.695 120.400 0.046 0.000 2.263 15 K HA 0.703 5.023 4.320 0.000 0.000 0.249 15 K C -0.988 175.636 176.600 0.041 0.000 1.076 15 K CA -0.685 55.624 56.287 0.036 0.000 0.884 15 K CB 1.349 33.867 32.500 0.030 0.000 1.394 15 K HN 0.272 nan 8.250 nan 0.000 0.476 16 V N 1.360 121.295 119.914 0.036 0.000 2.909 16 V HA 0.177 4.297 4.120 0.000 0.000 0.362 16 V C 0.094 176.216 176.094 0.046 0.000 1.356 16 V CA -0.517 61.808 62.300 0.042 0.000 1.195 16 V CB -0.139 31.703 31.823 0.032 0.000 1.256 16 V HN 0.597 nan 8.190 nan 0.000 0.567 17 I N 2.592 123.187 120.570 0.041 0.000 2.932 17 I HA 0.062 4.232 4.170 0.000 0.000 0.295 17 I C 0.784 176.926 176.117 0.042 0.000 1.227 17 I CA 1.006 62.320 61.300 0.023 0.000 1.429 17 I CB 0.355 38.351 38.000 -0.006 0.000 1.339 17 I HN 0.528 nan 8.210 nan 0.000 0.589 18 R N 6.723 127.236 120.500 0.021 0.000 2.919 18 R HA 0.888 5.228 4.340 0.000 0.000 0.260 18 R C -1.101 175.190 176.300 -0.015 0.000 1.067 18 R CA -0.686 55.442 56.100 0.047 0.000 1.003 18 R CB 2.469 32.804 30.300 0.057 0.000 1.192 18 R HN 0.865 nan 8.270 nan 0.000 0.488 19 R N -0.149 120.361 120.500 0.018 0.000 3.139 19 R HA 0.157 4.497 4.340 0.000 0.000 0.287 19 R C -0.733 175.672 176.300 0.175 0.000 0.978 19 R CA -0.481 55.632 56.100 0.021 0.000 0.837 19 R CB -0.160 30.081 30.300 -0.099 0.000 1.330 19 R HN 0.867 nan 8.270 nan 0.000 0.527 20 H N -0.736 118.323 119.070 -0.020 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 3.777 59.843 56.048 0.030 0.000 1.200 20 H CB -1.140 28.674 29.762 0.086 0.000 0.673 20 H HN 1.448 nan 8.280 nan 0.000 0.577 21 G N -0.932 107.977 108.800 0.181 0.000 2.273 21 G HA2 -0.134 3.826 3.960 0.000 0.000 0.162 21 G HA3 -0.134 3.826 3.960 0.000 0.000 0.162 21 G C -0.081 174.895 174.900 0.126 0.000 1.006 21 G CA -0.115 45.057 45.100 0.119 0.000 0.704 21 G HN 0.590 nan 8.290 nan 0.000 0.487 22 R N -0.301 120.311 120.500 0.186 0.000 2.795 22 R HA 0.687 5.027 4.340 0.000 0.000 0.275 22 R C -0.547 175.900 176.300 0.245 0.000 0.981 22 R CA -0.938 55.263 56.100 0.168 0.000 0.917 22 R CB 2.510 32.891 30.300 0.135 0.000 1.202 22 R HN 0.082 nan 8.270 nan 0.000 0.469 23 V N 2.828 122.839 119.914 0.162 0.000 2.406 23 V HA 0.248 4.368 4.120 0.000 0.000 0.272 23 V C -0.370 175.855 176.094 0.218 0.000 1.043 23 V CA -0.421 61.992 62.300 0.189 0.000 0.915 23 V CB -0.292 31.587 31.823 0.092 0.000 0.988 23 V HN 0.538 nan 8.190 nan 0.000 0.466 24 Y N 3.518 123.815 120.300 -0.005 0.000 2.684 24 Y HA 0.741 5.292 4.550 0.000 0.000 0.373 24 Y C 0.450 176.351 175.900 0.001 0.000 1.291 24 Y CA -1.471 56.623 58.100 -0.010 0.000 1.472 24 Y CB 0.881 39.330 38.460 -0.018 0.000 1.618 24 Y HN 0.284 nan 8.280 nan 0.000 0.674 25 V N 1.602 121.638 119.914 0.204 0.000 2.848 25 V HA 0.185 4.305 4.120 0.000 0.000 0.262 25 V C -0.747 175.417 176.094 0.116 0.000 1.061 25 V CA -0.725 61.645 62.300 0.117 0.000 0.930 25 V CB 0.893 32.759 31.823 0.071 0.000 1.058 25 V HN 0.477 nan 8.190 nan 0.000 0.491 26 I N 3.398 124.027 120.570 0.098 0.000 2.713 26 I HA 0.646 4.816 4.170 0.000 0.000 0.300 26 I C 0.340 176.502 176.117 0.074 0.000 1.009 26 I CA 0.158 61.506 61.300 0.079 0.000 1.305 26 I CB 1.606 39.638 38.000 0.052 0.000 1.430 26 I HN 0.753 nan 8.210 nan 0.000 0.546 27 C N 3.369 122.705 119.300 0.060 0.000 3.266 27 C HA 0.153 4.613 4.460 0.000 0.000 0.369 27 C C 1.402 176.393 174.990 0.002 0.000 1.580 27 C CA -0.445 58.606 59.018 0.055 0.000 1.165 27 C CB 1.295 29.114 27.740 0.131 0.000 1.835 27 C HN 0.923 nan 8.230 nan 0.000 0.433 28 E N 1.098 121.286 120.200 -0.019 0.000 2.016 28 E HA -0.061 4.289 4.350 0.000 0.000 0.190 28 E C 0.421 176.966 176.600 -0.091 0.000 0.985 28 E CA 1.118 57.492 56.400 -0.043 0.000 0.802 28 E CB -0.187 29.493 29.700 -0.034 0.000 0.762 28 E HN 0.783 nan 8.360 nan 0.000 0.448 29 N N 0.580 119.164 118.700 -0.192 0.000 2.473 29 N HA 0.169 4.909 4.740 0.000 0.000 0.291 29 N C -1.942 173.404 175.510 -0.273 0.000 1.083 29 N CA -1.331 51.575 53.050 -0.241 0.000 0.951 29 N CB 1.822 40.133 38.487 -0.294 0.000 1.164 29 N HN -0.159 nan 8.380 nan 0.000 0.480 30 P HA -0.181 nan 4.420 nan 0.000 0.221 30 P C 0.604 177.875 177.300 -0.049 0.000 1.145 30 P CA 1.101 64.158 63.100 -0.073 0.000 0.795 30 P CB 0.180 31.856 31.700 -0.040 0.000 0.775 31 K N -0.804 119.536 120.400 -0.099 0.000 2.589 31 K HA -0.124 4.196 4.320 0.000 0.000 0.195 31 K C 1.032 177.811 176.600 0.297 0.000 1.040 31 K CA 0.742 57.060 56.287 0.051 0.000 0.950 31 K CB -0.394 32.143 32.500 0.061 0.000 0.781 31 K HN 0.532 nan 8.250 nan 0.000 0.486 32 H N -1.573 117.498 119.070 0.002 0.000 3.058 32 H HA 0.138 4.694 4.556 0.000 0.000 0.266 32 H C -0.324 175.006 175.328 0.004 0.000 1.135 32 H CA -0.510 55.539 56.048 0.002 0.000 1.174 32 H CB 0.680 30.446 29.762 0.006 0.000 1.581 32 H HN -0.115 nan 8.280 nan 0.000 0.553 33 K N 2.763 123.229 120.400 0.110 0.000 2.161 33 K HA -0.071 4.249 4.320 0.000 0.000 0.260 33 K C 0.022 176.637 176.600 0.026 0.000 1.158 33 K CA 0.231 56.558 56.287 0.067 0.000 1.172 33 K CB 0.107 32.632 32.500 0.043 0.000 0.917 33 K HN 0.128 nan 8.250 nan 0.000 0.410 34 Q N 1.464 121.278 119.800 0.024 0.000 2.227 34 Q HA 0.198 4.538 4.340 0.000 0.000 0.245 34 Q C 0.198 176.112 176.000 -0.144 0.000 0.926 34 Q CA 0.119 55.900 55.803 -0.037 0.000 0.895 34 Q CB 1.299 30.029 28.738 -0.013 0.000 1.230 34 Q HN 0.442 nan 8.270 nan 0.000 0.450 35 R N 1.515 121.882 120.500 -0.222 0.000 2.527 35 R HA 0.111 4.451 4.340 0.000 0.000 0.402 35 R C -0.987 175.152 176.300 -0.269 0.000 0.933 35 R CA 0.046 55.885 56.100 -0.436 0.000 1.171 35 R CB 0.425 30.384 30.300 -0.567 0.000 1.612 35 R HN 0.942 nan 8.270 nan 0.000 0.546 36 Q N -0.256 119.459 119.800 -0.142 0.000 3.166 36 Q HA -0.188 4.152 4.340 0.000 0.000 0.034 36 Q C -1.214 174.738 176.000 -0.081 0.000 1.672 36 Q CA 1.118 56.870 55.803 -0.085 0.000 0.271 36 Q CB -0.418 28.289 28.738 -0.053 0.000 0.583 36 Q HN 0.538 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