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 3knm_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.293 56.287 0.011 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 V N 4.075 123.976 119.914 -0.021 0.000 2.487 3 V HA 0.747 4.867 4.120 -0.000 0.000 0.298 3 V C -1.002 175.071 176.094 -0.036 0.000 1.028 3 V CA -0.241 62.033 62.300 -0.043 0.000 0.860 3 V CB 1.398 33.198 31.823 -0.039 0.000 0.991 3 V HN 0.553 nan 8.190 nan 0.000 0.427 4 R N 4.779 125.251 120.500 -0.047 0.000 2.855 4 R HA 0.647 4.987 4.340 -0.000 0.000 0.274 4 R C -0.092 176.185 176.300 -0.039 0.000 0.997 4 R CA -0.153 55.926 56.100 -0.035 0.000 0.856 4 R CB 0.961 31.247 30.300 -0.023 0.000 1.378 4 R HN 0.576 nan 8.270 nan 0.000 0.462 5 A N 0.371 123.174 122.820 -0.028 0.000 2.030 5 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 5 A C 0.716 178.286 177.584 -0.023 0.000 1.164 5 A CA 1.019 53.040 52.037 -0.026 0.000 0.697 5 A CB 0.038 19.026 19.000 -0.019 0.000 0.827 5 A HN 0.450 nan 8.150 nan 0.000 0.457 6 S N 0.637 116.325 115.700 -0.020 0.000 2.532 6 S HA 0.524 4.994 4.470 -0.000 0.000 0.318 6 S C -0.931 173.658 174.600 -0.019 0.000 1.083 6 S CA -0.409 57.781 58.200 -0.017 0.000 1.131 6 S CB 0.364 63.557 63.200 -0.013 0.000 0.973 6 S HN 0.154 nan 8.310 nan 0.000 0.468 7 V N 6.401 126.302 119.914 -0.021 0.000 2.384 7 V HA 0.584 4.704 4.120 -0.000 0.000 0.287 7 V C -0.171 175.913 176.094 -0.016 0.000 1.020 7 V CA -0.626 61.662 62.300 -0.021 0.000 0.850 7 V CB 1.319 33.125 31.823 -0.029 0.000 0.987 7 V HN 0.751 nan 8.190 nan 0.000 0.436 8 K N 3.188 123.577 120.400 -0.018 0.000 2.466 8 K HA 0.658 4.978 4.320 -0.000 0.000 0.260 8 K C -0.759 175.817 176.600 -0.040 0.000 1.011 8 K CA -1.127 55.146 56.287 -0.024 0.000 0.871 8 K CB 2.473 34.958 32.500 -0.024 0.000 1.404 8 K HN 0.491 nan 8.250 nan 0.000 0.450 9 R N 0.909 121.380 120.500 -0.049 0.000 2.590 9 R HA 0.187 4.527 4.340 -0.000 0.000 0.274 9 R C 0.507 176.729 176.300 -0.130 0.000 1.061 9 R CA 0.173 56.224 56.100 -0.080 0.000 1.081 9 R CB 0.189 30.451 30.300 -0.063 0.000 0.984 9 R HN 0.545 nan 8.270 nan 0.000 0.448 10 I N 1.266 121.683 120.570 -0.254 0.000 4.018 10 I HA 0.117 4.287 4.170 -0.000 0.000 0.337 10 I C 0.236 176.109 176.117 -0.408 0.000 1.327 10 I CA -0.070 61.010 61.300 -0.367 0.000 1.100 10 I CB 0.216 37.867 38.000 -0.582 0.000 1.025 10 I HN 0.691 nan 8.210 nan 0.000 0.396 11 C N -1.670 117.448 119.300 -0.304 0.000 3.231 11 C HA 0.173 4.633 4.460 -0.000 0.000 0.343 11 C C 1.238 176.177 174.990 -0.084 0.000 1.349 11 C CA -0.541 58.382 59.018 -0.158 0.000 1.209 11 C CB 1.011 28.683 27.740 -0.113 0.000 1.475 11 C HN 0.459 nan 8.230 nan 0.000 0.460 12 D N 1.091 121.470 120.400 -0.035 0.000 2.149 12 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 12 D C 1.019 177.313 176.300 -0.010 0.000 0.990 12 D CA 1.724 55.714 54.000 -0.018 0.000 0.839 12 D CB -0.271 40.527 40.800 -0.004 0.000 0.948 12 D HN 0.793 nan 8.370 nan 0.000 0.460 13 K N -0.512 119.891 120.400 0.005 0.000 2.551 13 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 13 K C -0.424 176.192 176.600 0.026 0.000 1.033 13 K CA -0.359 55.942 56.287 0.023 0.000 1.187 13 K CB 0.242 32.769 32.500 0.046 0.000 0.900 13 K HN 0.097 nan 8.250 nan 0.000 0.499 14 C N 1.802 121.094 119.300 -0.013 0.000 2.285 14 C HA 0.298 4.758 4.460 -0.000 0.000 0.335 14 C C 0.138 175.123 174.990 -0.009 0.000 1.267 14 C CA -0.937 58.067 59.018 -0.024 0.000 1.762 14 C CB -0.257 27.414 27.740 -0.114 0.000 2.365 14 C HN 0.362 nan 8.230 nan 0.000 0.527 15 K N 2.981 123.388 120.400 0.012 0.000 2.221 15 K HA 0.681 5.001 4.320 -0.000 0.000 0.258 15 K C -1.015 175.597 176.600 0.021 0.000 0.944 15 K CA -0.395 55.899 56.287 0.011 0.000 0.823 15 K CB 1.311 33.817 32.500 0.010 0.000 1.113 15 K HN 0.513 nan 8.250 nan 0.000 0.431 16 V N 5.487 125.410 119.914 0.016 0.000 2.439 16 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 16 V C 0.154 176.265 176.094 0.029 0.000 1.039 16 V CA -0.679 61.638 62.300 0.029 0.000 0.913 16 V CB 1.096 32.930 31.823 0.018 0.000 0.983 16 V HN 0.639 nan 8.190 nan 0.000 0.460 17 I N 3.902 124.504 120.570 0.054 0.000 3.145 17 I HA 0.615 4.785 4.170 -0.000 0.000 0.313 17 I C -0.244 175.909 176.117 0.060 0.000 1.122 17 I CA -0.928 60.387 61.300 0.025 0.000 0.987 17 I CB 2.401 40.389 38.000 -0.021 0.000 1.236 17 I HN 0.660 nan 8.210 nan 0.000 0.453 18 R N 3.330 123.836 120.500 0.010 0.000 2.521 18 R HA 0.493 4.833 4.340 -0.000 0.000 0.295 18 R C -1.143 175.120 176.300 -0.062 0.000 1.183 18 R CA -0.629 55.490 56.100 0.033 0.000 0.957 18 R CB 1.043 31.355 30.300 0.019 0.000 1.171 18 R HN 0.797 nan 8.270 nan 0.000 0.494 19 R N 3.272 123.710 120.500 -0.104 0.000 2.476 19 R HA 0.372 4.712 4.340 -0.000 0.000 0.305 19 R C -1.042 175.108 176.300 -0.250 0.000 0.965 19 R CA -0.637 55.234 56.100 -0.382 0.000 0.867 19 R CB 0.866 30.812 30.300 -0.591 0.000 1.176 19 R HN 0.643 nan 8.270 nan 0.000 0.447 20 H N 2.550 121.635 119.070 0.025 0.000 2.847 20 H HA -0.143 4.413 4.556 -0.000 0.000 0.336 20 H C 1.162 176.541 175.328 0.086 0.000 1.221 20 H CA 1.063 57.140 56.048 0.048 0.000 1.162 20 H CB -1.614 28.175 29.762 0.045 0.000 1.566 20 H HN 1.249 nan 8.280 nan 0.000 0.430 21 G N 0.199 109.078 108.800 0.131 0.000 2.216 21 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.269 21 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.269 21 G C 0.587 175.554 174.900 0.111 0.000 0.981 21 G CA 1.145 46.306 45.100 0.102 0.000 0.658 21 G HN 0.671 nan 8.290 nan 0.000 0.539 22 R N -0.811 119.800 120.500 0.185 0.000 2.732 22 R HA 0.605 4.945 4.340 -0.000 0.000 0.278 22 R C -0.420 176.023 176.300 0.238 0.000 0.976 22 R CA -0.897 55.309 56.100 0.177 0.000 0.963 22 R CB 2.186 32.601 30.300 0.192 0.000 1.150 22 R HN 0.042 nan 8.270 nan 0.000 0.478 23 V N 3.083 123.053 119.914 0.093 0.000 2.465 23 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 23 V C -0.904 175.240 176.094 0.084 0.000 1.045 23 V CA -0.119 62.247 62.300 0.110 0.000 0.938 23 V CB 0.605 32.442 31.823 0.024 0.000 0.986 23 V HN 0.549 nan 8.190 nan 0.000 0.467 24 Y N 2.493 122.790 120.300 -0.005 0.000 2.605 24 Y HA 0.720 5.270 4.550 -0.000 0.000 0.343 24 Y C -0.172 175.728 175.900 0.000 0.000 1.036 24 Y CA -1.010 57.091 58.100 0.002 0.000 1.065 24 Y CB 2.292 40.754 38.460 0.003 0.000 1.288 24 Y HN 0.286 nan 8.280 nan 0.000 0.481 25 V N 3.517 123.543 119.914 0.185 0.000 2.531 25 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 25 V C -0.905 175.260 176.094 0.118 0.000 1.034 25 V CA -0.579 61.785 62.300 0.106 0.000 0.865 25 V CB 1.476 33.334 31.823 0.058 0.000 0.995 25 V HN 0.481 nan 8.190 nan 0.000 0.424 26 I N 3.731 124.352 120.570 0.086 0.000 2.957 26 I HA 0.868 5.038 4.170 -0.000 0.000 0.310 26 I C -0.139 176.022 176.117 0.074 0.000 1.063 26 I CA -0.341 61.006 61.300 0.079 0.000 1.033 26 I CB 2.011 40.040 38.000 0.050 0.000 1.230 26 I HN 0.804 nan 8.210 nan 0.000 0.447 27 C N 1.355 120.703 119.300 0.081 0.000 3.259 27 C HA 0.314 4.774 4.460 -0.000 0.000 0.344 27 C C 1.217 176.250 174.990 0.072 0.000 1.401 27 C CA -0.315 58.760 59.018 0.094 0.000 1.219 27 C CB 1.031 28.882 27.740 0.185 0.000 1.521 27 C HN 0.973 nan 8.230 nan 0.000 0.455 28 E N 1.115 121.357 120.200 0.069 0.000 2.028 28 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 28 E C 0.402 177.016 176.600 0.025 0.000 0.988 28 E CA 1.299 57.723 56.400 0.040 0.000 0.799 28 E CB -0.201 29.521 29.700 0.036 0.000 0.755 28 E HN 0.584 nan 8.360 nan 0.000 0.447 29 N N 2.141 120.855 118.700 0.023 0.000 2.431 29 N HA -0.027 4.713 4.740 -0.000 0.000 0.265 29 N C -1.599 173.872 175.510 -0.066 0.000 1.184 29 N CA -1.073 51.939 53.050 -0.063 0.000 0.943 29 N CB 1.053 39.418 38.487 -0.203 0.000 1.080 29 N HN -0.180 nan 8.380 nan 0.000 0.477 30 P HA -0.196 nan 4.420 nan 0.000 0.216 30 P C 0.404 177.680 177.300 -0.040 0.000 1.150 30 P CA 1.378 64.463 63.100 -0.024 0.000 0.837 30 P CB 0.208 31.897 31.700 -0.018 0.000 0.786 31 K N -0.919 119.409 120.400 -0.120 0.000 2.362 31 K HA -0.167 4.153 4.320 -0.000 0.000 0.202 31 K C 1.841 178.416 176.600 -0.043 0.000 1.045 31 K CA 1.137 57.355 56.287 -0.116 0.000 0.936 31 K CB -0.520 31.868 32.500 -0.186 0.000 0.747 31 K HN 0.497 nan 8.250 nan 0.000 0.467 32 H N -0.433 118.646 119.070 0.014 0.000 2.563 32 H HA 0.042 4.598 4.556 -0.000 0.000 0.264 32 H C 0.293 175.635 175.328 0.023 0.000 0.957 32 H CA -0.318 55.739 56.048 0.016 0.000 1.173 32 H CB 0.398 30.169 29.762 0.015 0.000 1.420 32 H HN -0.092 nan 8.280 nan 0.000 0.551 33 K N 2.647 123.129 120.400 0.136 0.000 2.253 33 K HA -0.060 4.260 4.320 -0.000 0.000 0.273 33 K C -0.376 176.276 176.600 0.088 0.000 1.118 33 K CA 0.167 56.518 56.287 0.107 0.000 1.100 33 K CB 0.151 32.702 32.500 0.084 0.000 0.932 33 K HN 0.310 nan 8.250 nan 0.000 0.433 34 Q N 2.634 122.483 119.800 0.083 0.000 2.293 34 Q HA 0.509 4.849 4.340 -0.000 0.000 0.216 34 Q C -0.773 175.210 176.000 -0.028 0.000 1.003 34 Q CA -1.128 54.692 55.803 0.028 0.000 0.995 34 Q CB 1.599 30.347 28.738 0.016 0.000 1.172 34 Q HN 0.472 nan 8.270 nan 0.000 0.518 35 R N 1.022 121.440 120.500 -0.138 0.000 3.325 35 R HA 0.013 4.353 4.340 -0.000 0.000 0.296 35 R C -1.754 174.383 176.300 -0.272 0.000 1.157 35 R CA -0.170 55.700 56.100 -0.384 0.000 1.156 35 R CB 1.056 31.060 30.300 -0.494 0.000 1.293 35 R HN 0.728 nan 8.270 nan 0.000 0.405 36 Q N 2.491 122.143 119.800 -0.246 0.000 2.244 36 Q HA 0.337 4.677 4.340 -0.000 0.000 0.276 36 Q C -0.467 175.451 176.000 -0.136 0.000 1.122 36 Q CA 0.868 56.585 55.803 -0.143 0.000 0.920 36 Q CB 0.719 29.399 28.738 -0.096 0.000 1.186 36 Q HN 0.755 nan 8.270 nan 0.000 0.393 37 G N 0.000 108.743 108.800 -0.095 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 45.058 45.100 -0.070 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925