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 3kiw_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 0.719 121.103 120.400 -0.026 0.000 2.242 2 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 2 K C 0.113 176.662 176.600 -0.086 0.000 1.045 2 K CA 0.987 57.241 56.287 -0.054 0.000 0.930 2 K CB -0.015 32.457 32.500 -0.047 0.000 0.726 2 K HN 0.350 nan 8.250 nan 0.000 0.462 3 V N 1.087 120.961 119.914 -0.066 0.000 2.668 3 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 3 V C -0.419 175.643 176.094 -0.053 0.000 1.071 3 V CA -1.069 61.187 62.300 -0.074 0.000 0.894 3 V CB 2.294 34.077 31.823 -0.066 0.000 1.008 3 V HN 0.347 nan 8.190 nan 0.000 0.425 4 R N 3.164 123.631 120.500 -0.055 0.000 2.741 4 R HA 0.795 5.135 4.340 -0.000 0.000 0.276 4 R C 0.087 176.366 176.300 -0.035 0.000 1.028 4 R CA -0.236 55.842 56.100 -0.038 0.000 0.865 4 R CB 1.518 31.799 30.300 -0.031 0.000 1.268 4 R HN 0.583 nan 8.270 nan 0.000 0.475 5 A N 0.468 123.273 122.820 -0.024 0.000 2.030 5 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 5 A C 0.842 178.417 177.584 -0.015 0.000 1.164 5 A CA 1.093 53.119 52.037 -0.018 0.000 0.697 5 A CB 0.045 19.037 19.000 -0.013 0.000 0.827 5 A HN 0.509 nan 8.150 nan 0.000 0.457 6 S N 0.929 116.619 115.700 -0.017 0.000 2.567 6 S HA 0.492 4.962 4.470 -0.000 0.000 0.262 6 S C -0.638 173.951 174.600 -0.019 0.000 1.237 6 S CA -0.486 57.705 58.200 -0.015 0.000 1.093 6 S CB -0.149 63.042 63.200 -0.014 0.000 1.095 6 S HN 0.143 nan 8.310 nan 0.000 0.489 7 V N 5.808 125.712 119.914 -0.017 0.000 2.498 7 V HA 0.542 4.662 4.120 -0.000 0.000 0.279 7 V C 0.066 176.151 176.094 -0.014 0.000 1.048 7 V CA -0.285 62.004 62.300 -0.018 0.000 0.967 7 V CB 1.131 32.946 31.823 -0.014 0.000 0.988 7 V HN 0.731 nan 8.190 nan 0.000 0.473 8 K N 3.249 123.635 120.400 -0.022 0.000 2.536 8 K HA 0.576 4.896 4.320 -0.000 0.000 0.269 8 K C -0.906 175.673 176.600 -0.035 0.000 0.965 8 K CA -1.071 55.201 56.287 -0.024 0.000 0.860 8 K CB 2.500 34.983 32.500 -0.029 0.000 1.423 8 K HN 0.507 nan 8.250 nan 0.000 0.438 9 R N 1.311 121.793 120.500 -0.031 0.000 2.537 9 R HA 0.180 4.520 4.340 -0.000 0.000 0.280 9 R C 0.797 177.049 176.300 -0.080 0.000 1.058 9 R CA 0.122 56.198 56.100 -0.039 0.000 1.057 9 R CB 0.244 30.532 30.300 -0.021 0.000 0.973 9 R HN 0.539 nan 8.270 nan 0.000 0.438 10 I N 1.137 121.625 120.570 -0.138 0.000 2.368 10 I HA -0.145 4.025 4.170 -0.000 0.000 0.238 10 I C 1.545 177.562 176.117 -0.168 0.000 1.076 10 I CA 0.756 61.907 61.300 -0.249 0.000 1.397 10 I CB -0.126 37.494 38.000 -0.633 0.000 1.141 10 I HN 0.740 nan 8.210 nan 0.000 0.430 11 C N 0.122 119.358 119.300 -0.106 0.000 2.769 11 C HA 0.326 4.786 4.460 -0.000 0.000 0.086 11 C C 1.439 176.429 174.990 -0.001 0.000 2.496 11 C CA 0.376 59.382 59.018 -0.020 0.000 1.923 11 C CB 0.019 27.791 27.740 0.052 0.000 2.940 11 C HN 0.585 nan 8.230 nan 0.000 0.347 12 D N -0.693 119.720 120.400 0.021 0.000 2.500 12 D HA 0.071 4.711 4.640 -0.000 0.000 0.218 12 D C 1.012 177.327 176.300 0.025 0.000 1.140 12 D CA 0.062 54.073 54.000 0.018 0.000 0.830 12 D CB -0.384 40.426 40.800 0.016 0.000 1.055 12 D HN 0.594 nan 8.370 nan 0.000 0.512 13 K N 0.259 120.683 120.400 0.040 0.000 2.404 13 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 13 K C -0.001 176.627 176.600 0.046 0.000 1.023 13 K CA -0.115 56.198 56.287 0.042 0.000 1.094 13 K CB 0.574 33.104 32.500 0.051 0.000 0.841 13 K HN 0.073 nan 8.250 nan 0.000 0.523 14 C N 2.487 121.813 119.300 0.042 0.000 2.394 14 C HA 0.287 4.747 4.460 -0.000 0.000 0.362 14 C C 0.374 175.382 174.990 0.031 0.000 1.268 14 C CA -0.937 58.105 59.018 0.040 0.000 1.828 14 C CB -0.369 27.386 27.740 0.024 0.000 2.442 14 C HN 0.297 nan 8.230 nan 0.000 0.549 15 K N 1.844 122.266 120.400 0.037 0.000 2.118 15 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 15 K C -0.828 175.797 176.600 0.042 0.000 0.961 15 K CA -0.508 55.798 56.287 0.033 0.000 0.876 15 K CB 1.655 34.173 32.500 0.031 0.000 1.077 15 K HN 0.394 nan 8.250 nan 0.000 0.440 16 V N 4.570 124.507 119.914 0.037 0.000 2.204 16 V HA 0.154 4.274 4.120 -0.000 0.000 0.264 16 V C 0.110 176.234 176.094 0.050 0.000 1.106 16 V CA -0.620 61.709 62.300 0.049 0.000 0.947 16 V CB -0.068 31.777 31.823 0.037 0.000 1.164 16 V HN 0.634 nan 8.190 nan 0.000 0.461 17 I N 3.072 123.676 120.570 0.058 0.000 2.696 17 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 17 I C 0.800 176.942 176.117 0.042 0.000 1.129 17 I CA 0.288 61.605 61.300 0.030 0.000 1.410 17 I CB 1.023 39.020 38.000 -0.005 0.000 1.399 17 I HN 0.489 nan 8.210 nan 0.000 0.579 18 R N 5.920 126.429 120.500 0.015 0.000 2.587 18 R HA 0.254 4.594 4.340 -0.000 0.000 0.283 18 R C -0.581 175.714 176.300 -0.007 0.000 1.472 18 R CA -0.587 55.531 56.100 0.030 0.000 1.578 18 R CB 0.343 30.665 30.300 0.036 0.000 1.130 18 R HN 0.602 nan 8.270 nan 0.000 0.602 19 R N 1.124 121.575 120.500 -0.082 0.000 2.294 19 R HA 0.335 4.675 4.340 -0.000 0.000 0.319 19 R C -0.748 175.612 176.300 0.099 0.000 0.984 19 R CA -0.653 55.428 56.100 -0.032 0.000 0.861 19 R CB 0.695 30.915 30.300 -0.134 0.000 1.104 19 R HN 0.440 nan 8.270 nan 0.000 0.451 20 H N 1.730 120.744 119.070 -0.093 0.000 2.886 20 H HA -0.133 4.423 4.556 -0.000 0.000 0.294 20 H C 1.227 176.558 175.328 0.005 0.000 1.246 20 H CA 1.356 57.380 56.048 -0.041 0.000 1.142 20 H CB -1.650 28.086 29.762 -0.044 0.000 1.358 20 H HN 1.215 nan 8.280 nan 0.000 0.406 21 G N -1.072 107.776 108.800 0.081 0.000 2.245 21 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 21 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 21 G C 0.589 175.552 174.900 0.105 0.000 0.985 21 G CA 0.548 45.692 45.100 0.074 0.000 0.625 21 G HN 0.676 nan 8.290 nan 0.000 0.536 22 R N -0.649 119.952 120.500 0.168 0.000 2.643 22 R HA 0.617 4.957 4.340 -0.000 0.000 0.272 22 R C -0.299 176.168 176.300 0.278 0.000 0.995 22 R CA -0.727 55.512 56.100 0.232 0.000 1.032 22 R CB 2.021 32.545 30.300 0.374 0.000 1.126 22 R HN 0.060 nan 8.270 nan 0.000 0.505 23 V N 3.655 123.706 119.914 0.228 0.000 2.304 23 V HA 0.204 4.324 4.120 -0.000 0.000 0.262 23 V C -0.666 175.583 176.094 0.259 0.000 1.061 23 V CA -0.333 62.088 62.300 0.203 0.000 0.872 23 V CB -0.472 31.407 31.823 0.095 0.000 1.077 23 V HN 0.527 nan 8.190 nan 0.000 0.480 24 Y N 3.264 123.571 120.300 0.013 0.000 2.518 24 Y HA 0.638 5.188 4.550 -0.000 0.000 0.332 24 Y C 0.598 176.503 175.900 0.009 0.000 1.276 24 Y CA -1.370 56.735 58.100 0.008 0.000 1.418 24 Y CB 1.322 39.786 38.460 0.006 0.000 1.527 24 Y HN 0.212 nan 8.280 nan 0.000 0.549 25 V N 2.505 122.534 119.914 0.192 0.000 2.554 25 V HA 0.209 4.329 4.120 -0.000 0.000 0.258 25 V C -0.406 175.752 176.094 0.106 0.000 0.919 25 V CA -0.699 61.665 62.300 0.107 0.000 0.910 25 V CB -0.287 31.568 31.823 0.054 0.000 1.100 25 V HN 0.505 nan 8.190 nan 0.000 0.491 26 I N 1.935 122.572 120.570 0.112 0.000 2.775 26 I HA 0.137 4.307 4.170 -0.000 0.000 0.290 26 I C 0.538 176.696 176.117 0.069 0.000 1.203 26 I CA 0.821 62.173 61.300 0.087 0.000 1.433 26 I CB 0.444 38.481 38.000 0.061 0.000 1.354 26 I HN 0.634 nan 8.210 nan 0.000 0.579 27 C N 4.954 124.293 119.300 0.066 0.000 3.311 27 C HA 0.251 4.711 4.460 -0.000 0.000 0.366 27 C C 1.343 176.362 174.990 0.049 0.000 1.694 27 C CA -0.384 58.673 59.018 0.066 0.000 1.244 27 C CB 1.541 29.341 27.740 0.101 0.000 2.038 27 C HN 0.980 nan 8.230 nan 0.000 0.436 28 E N 0.922 121.150 120.200 0.046 0.000 2.021 28 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 28 E C 0.184 176.786 176.600 0.003 0.000 0.971 28 E CA 0.770 57.183 56.400 0.023 0.000 0.825 28 E CB -0.106 29.606 29.700 0.021 0.000 0.788 28 E HN 0.747 nan 8.360 nan 0.000 0.460 29 N N 1.121 119.808 118.700 -0.022 0.000 2.514 29 N HA 0.035 4.775 4.740 -0.000 0.000 0.277 29 N C -1.808 173.669 175.510 -0.056 0.000 1.126 29 N CA -1.039 51.969 53.050 -0.070 0.000 0.978 29 N CB 1.048 39.440 38.487 -0.158 0.000 1.106 29 N HN -0.088 nan 8.380 nan 0.000 0.461 30 P HA -0.268 nan 4.420 nan 0.000 0.213 30 P C 0.633 177.925 177.300 -0.012 0.000 1.170 30 P CA 1.612 64.702 63.100 -0.016 0.000 0.902 30 P CB 0.137 31.826 31.700 -0.017 0.000 0.789 31 K N -0.735 119.633 120.400 -0.053 0.000 2.137 31 K HA -0.232 4.088 4.320 -0.000 0.000 0.216 31 K C 2.079 178.734 176.600 0.091 0.000 1.052 31 K CA 2.009 58.281 56.287 -0.025 0.000 0.939 31 K CB -0.762 31.675 32.500 -0.104 0.000 0.724 31 K HN 0.512 nan 8.250 nan 0.000 0.465 32 H N -0.224 118.845 119.070 -0.000 0.000 2.543 32 H HA 0.070 4.626 4.556 -0.000 0.000 0.269 32 H C 0.346 175.675 175.328 0.002 0.000 1.005 32 H CA -0.413 55.636 56.048 0.000 0.000 1.146 32 H CB 0.279 30.044 29.762 0.004 0.000 1.353 32 H HN 0.042 nan 8.280 nan 0.000 0.595 33 K N 1.805 122.271 120.400 0.110 0.000 2.350 33 K HA 0.086 4.406 4.320 -0.000 0.000 0.279 33 K C -0.271 176.345 176.600 0.026 0.000 1.027 33 K CA 0.197 56.524 56.287 0.065 0.000 0.969 33 K CB 0.815 33.343 32.500 0.048 0.000 0.954 33 K HN 0.324 nan 8.250 nan 0.000 0.474 34 Q N 1.670 121.470 119.800 0.001 0.000 2.991 34 Q HA 0.517 4.857 4.340 -0.000 0.000 0.322 34 Q C -1.189 174.695 176.000 -0.194 0.000 0.978 34 Q CA -1.106 54.659 55.803 -0.064 0.000 0.787 34 Q CB 2.365 31.079 28.738 -0.039 0.000 1.492 34 Q HN 0.467 nan 8.270 nan 0.000 0.498 35 R N 1.049 121.401 120.500 -0.248 0.000 3.321 35 R HA 0.032 4.372 4.340 -0.000 0.000 0.285 35 R C -1.792 174.358 176.300 -0.249 0.000 1.149 35 R CA -0.127 55.693 56.100 -0.468 0.000 1.191 35 R CB 1.147 31.020 30.300 -0.711 0.000 1.276 35 R HN 0.700 nan 8.270 nan 0.000 0.429 36 Q N 2.966 122.674 119.800 -0.153 0.000 2.489 36 Q HA 0.273 4.613 4.340 -0.000 0.000 0.231 36 Q C -0.509 175.453 176.000 -0.063 0.000 1.273 36 Q CA 0.258 56.019 55.803 -0.070 0.000 0.898 36 Q CB 0.648 29.378 28.738 -0.014 0.000 1.545 36 Q HN 0.713 nan 8.270 nan 0.000 0.538 37 G N 0.000 108.755 108.800 -0.075 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 45.069 45.100 -0.052 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925