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 3kiy_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 55.300 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 0.721 121.105 120.400 -0.026 0.000 2.242 2 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 2 K C 0.114 176.662 176.600 -0.086 0.000 1.045 2 K CA 0.994 57.248 56.287 -0.054 0.000 0.930 2 K CB -0.020 32.452 32.500 -0.046 0.000 0.726 2 K HN 0.349 nan 8.250 nan 0.000 0.462 3 V N 1.075 120.949 119.914 -0.066 0.000 2.668 3 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 3 V C -0.420 175.642 176.094 -0.053 0.000 1.071 3 V CA -1.064 61.191 62.300 -0.075 0.000 0.894 3 V CB 2.292 34.075 31.823 -0.066 0.000 1.008 3 V HN 0.351 nan 8.190 nan 0.000 0.425 4 R N 3.186 123.653 120.500 -0.055 0.000 2.741 4 R HA 0.796 5.136 4.340 -0.000 0.000 0.276 4 R C 0.080 176.359 176.300 -0.035 0.000 1.028 4 R CA -0.231 55.846 56.100 -0.038 0.000 0.865 4 R CB 1.515 31.796 30.300 -0.032 0.000 1.268 4 R HN 0.581 nan 8.270 nan 0.000 0.475 5 A N 0.467 123.273 122.820 -0.025 0.000 2.030 5 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 5 A C 0.842 178.417 177.584 -0.016 0.000 1.164 5 A CA 1.082 53.108 52.037 -0.018 0.000 0.697 5 A CB 0.046 19.038 19.000 -0.013 0.000 0.827 5 A HN 0.510 nan 8.150 nan 0.000 0.457 6 S N 0.943 116.633 115.700 -0.017 0.000 2.567 6 S HA 0.492 4.962 4.470 -0.000 0.000 0.262 6 S C -0.633 173.955 174.600 -0.019 0.000 1.237 6 S CA -0.486 57.705 58.200 -0.015 0.000 1.093 6 S CB -0.166 63.026 63.200 -0.014 0.000 1.095 6 S HN 0.144 nan 8.310 nan 0.000 0.489 7 V N 5.792 125.696 119.914 -0.017 0.000 2.498 7 V HA 0.546 4.666 4.120 -0.000 0.000 0.279 7 V C 0.058 176.144 176.094 -0.015 0.000 1.048 7 V CA -0.300 61.988 62.300 -0.019 0.000 0.967 7 V CB 1.152 32.966 31.823 -0.015 0.000 0.988 7 V HN 0.731 nan 8.190 nan 0.000 0.473 8 K N 3.230 123.617 120.400 -0.023 0.000 2.536 8 K HA 0.572 4.892 4.320 -0.000 0.000 0.269 8 K C -0.910 175.669 176.600 -0.035 0.000 0.965 8 K CA -1.067 55.206 56.287 -0.024 0.000 0.860 8 K CB 2.509 34.992 32.500 -0.029 0.000 1.423 8 K HN 0.510 nan 8.250 nan 0.000 0.438 9 R N 1.331 121.812 120.500 -0.031 0.000 2.537 9 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 9 R C 0.803 177.056 176.300 -0.080 0.000 1.058 9 R CA 0.133 56.210 56.100 -0.039 0.000 1.057 9 R CB 0.240 30.528 30.300 -0.021 0.000 0.973 9 R HN 0.540 nan 8.270 nan 0.000 0.438 10 I N 1.108 121.596 120.570 -0.136 0.000 2.364 10 I HA -0.143 4.027 4.170 -0.000 0.000 0.241 10 I C 1.537 177.554 176.117 -0.167 0.000 1.082 10 I CA 0.752 61.904 61.300 -0.247 0.000 1.401 10 I CB -0.124 37.502 38.000 -0.624 0.000 1.126 10 I HN 0.741 nan 8.210 nan 0.000 0.429 11 C N 0.116 119.352 119.300 -0.106 0.000 2.769 11 C HA 0.328 4.788 4.460 -0.000 0.000 0.086 11 C C 1.429 176.418 174.990 -0.002 0.000 2.496 11 C CA 0.370 59.375 59.018 -0.021 0.000 1.923 11 C CB 0.023 27.794 27.740 0.051 0.000 2.940 11 C HN 0.584 nan 8.230 nan 0.000 0.347 12 D N -0.698 119.714 120.400 0.021 0.000 2.500 12 D HA 0.072 4.712 4.640 -0.000 0.000 0.218 12 D C 1.010 177.325 176.300 0.025 0.000 1.140 12 D CA 0.060 54.071 54.000 0.018 0.000 0.830 12 D CB -0.383 40.427 40.800 0.016 0.000 1.055 12 D HN 0.593 nan 8.370 nan 0.000 0.512 13 K N 0.261 120.685 120.400 0.040 0.000 2.404 13 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 13 K C -0.002 176.626 176.600 0.046 0.000 1.023 13 K CA -0.112 56.200 56.287 0.042 0.000 1.094 13 K CB 0.578 33.109 32.500 0.051 0.000 0.841 13 K HN 0.076 nan 8.250 nan 0.000 0.523 14 C N 2.501 121.827 119.300 0.042 0.000 2.394 14 C HA 0.288 4.748 4.460 -0.000 0.000 0.362 14 C C 0.378 175.386 174.990 0.031 0.000 1.268 14 C CA -0.952 58.090 59.018 0.040 0.000 1.828 14 C CB -0.386 27.368 27.740 0.024 0.000 2.442 14 C HN 0.294 nan 8.230 nan 0.000 0.549 15 K N 1.825 122.247 120.400 0.037 0.000 2.118 15 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 15 K C -0.828 175.798 176.600 0.042 0.000 0.961 15 K CA -0.507 55.800 56.287 0.033 0.000 0.876 15 K CB 1.648 34.167 32.500 0.031 0.000 1.077 15 K HN 0.396 nan 8.250 nan 0.000 0.440 16 V N 4.561 124.498 119.914 0.038 0.000 2.204 16 V HA 0.157 4.277 4.120 -0.000 0.000 0.264 16 V C 0.105 176.230 176.094 0.051 0.000 1.106 16 V CA -0.627 61.702 62.300 0.050 0.000 0.947 16 V CB -0.044 31.802 31.823 0.037 0.000 1.164 16 V HN 0.635 nan 8.190 nan 0.000 0.461 17 I N 3.067 123.673 120.570 0.059 0.000 2.696 17 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 17 I C 0.787 176.931 176.117 0.045 0.000 1.129 17 I CA 0.267 61.587 61.300 0.032 0.000 1.410 17 I CB 1.037 39.035 38.000 -0.003 0.000 1.399 17 I HN 0.491 nan 8.210 nan 0.000 0.579 18 R N 5.856 126.366 120.500 0.018 0.000 2.587 18 R HA 0.258 4.598 4.340 -0.000 0.000 0.283 18 R C -0.612 175.686 176.300 -0.005 0.000 1.472 18 R CA -0.589 55.532 56.100 0.033 0.000 1.578 18 R CB 0.361 30.683 30.300 0.037 0.000 1.130 18 R HN 0.604 nan 8.270 nan 0.000 0.602 19 R N 1.193 121.646 120.500 -0.079 0.000 2.294 19 R HA 0.342 4.682 4.340 -0.000 0.000 0.319 19 R C -0.760 175.602 176.300 0.104 0.000 0.984 19 R CA -0.667 55.416 56.100 -0.028 0.000 0.861 19 R CB 0.716 30.936 30.300 -0.132 0.000 1.104 19 R HN 0.447 nan 8.270 nan 0.000 0.451 20 H N 1.727 120.742 119.070 -0.093 0.000 2.886 20 H HA -0.131 4.425 4.556 0.000 0.000 0.294 20 H C 1.225 176.556 175.328 0.005 0.000 1.246 20 H CA 1.346 57.369 56.048 -0.042 0.000 1.142 20 H CB -1.650 28.084 29.762 -0.045 0.000 1.358 20 H HN 1.217 nan 8.280 nan 0.000 0.406 21 G N -1.050 107.798 108.800 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 0.580 175.543 174.900 0.105 0.000 0.985 21 G CA 0.544 45.688 45.100 0.074 0.000 0.625 21 G HN 0.675 nan 8.290 nan 0.000 0.536 22 R N -0.613 119.988 120.500 0.168 0.000 2.720 22 R HA 0.612 4.952 4.340 -0.000 0.000 0.272 22 R C -0.288 176.182 176.300 0.282 0.000 0.991 22 R CA -0.731 55.509 56.100 0.234 0.000 1.010 22 R CB 2.060 32.586 30.300 0.376 0.000 1.141 22 R HN 0.059 nan 8.270 nan 0.000 0.494 23 V N 3.788 123.839 119.914 0.229 0.000 2.304 23 V HA 0.195 4.315 4.120 -0.000 0.000 0.262 23 V C -0.639 175.609 176.094 0.257 0.000 1.061 23 V CA -0.315 62.106 62.300 0.202 0.000 0.872 23 V CB -0.535 31.344 31.823 0.094 0.000 1.077 23 V HN 0.528 nan 8.190 nan 0.000 0.480 24 Y N 3.251 123.558 120.300 0.013 0.000 2.518 24 Y HA 0.633 5.183 4.550 0.000 0.000 0.332 24 Y C 0.610 176.515 175.900 0.009 0.000 1.276 24 Y CA -1.364 56.741 58.100 0.008 0.000 1.418 24 Y CB 1.301 39.765 38.460 0.006 0.000 1.527 24 Y HN 0.212 nan 8.280 nan 0.000 0.549 25 V N 2.487 122.516 119.914 0.191 0.000 2.546 25 V HA 0.208 4.328 4.120 -0.000 0.000 0.260 25 V C -0.393 175.764 176.094 0.106 0.000 0.933 25 V CA -0.705 61.659 62.300 0.106 0.000 0.994 25 V CB -0.311 31.544 31.823 0.053 0.000 1.160 25 V HN 0.508 nan 8.190 nan 0.000 0.523 26 I N 1.886 122.524 120.570 0.113 0.000 2.775 26 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 26 I C 0.534 176.692 176.117 0.069 0.000 1.203 26 I CA 0.838 62.191 61.300 0.088 0.000 1.433 26 I CB 0.429 38.465 38.000 0.062 0.000 1.354 26 I HN 0.630 nan 8.210 nan 0.000 0.579 27 C N 4.971 124.310 119.300 0.066 0.000 3.335 27 C HA 0.248 4.708 4.460 -0.000 0.000 0.356 27 C C 1.355 176.374 174.990 0.049 0.000 1.570 27 C CA -0.391 58.666 59.018 0.066 0.000 1.271 27 C CB 1.575 29.375 27.740 0.101 0.000 1.873 27 C HN 0.982 nan 8.230 nan 0.000 0.439 28 E N 0.933 121.161 120.200 0.046 0.000 2.022 28 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 28 E C 0.192 176.794 176.600 0.003 0.000 0.973 28 E CA 0.803 57.217 56.400 0.023 0.000 0.816 28 E CB -0.104 29.608 29.700 0.021 0.000 0.781 28 E HN 0.747 nan 8.360 nan 0.000 0.456 29 N N 1.110 119.797 118.700 -0.022 0.000 2.514 29 N HA 0.037 4.777 4.740 -0.000 0.000 0.277 29 N C -1.798 173.678 175.510 -0.057 0.000 1.126 29 N CA -1.051 51.956 53.050 -0.071 0.000 0.978 29 N CB 1.080 39.471 38.487 -0.160 0.000 1.106 29 N HN -0.089 nan 8.380 nan 0.000 0.461 30 P HA -0.268 nan 4.420 nan 0.000 0.213 30 P C 0.631 177.923 177.300 -0.013 0.000 1.170 30 P CA 1.609 64.699 63.100 -0.017 0.000 0.902 30 P CB 0.143 31.833 31.700 -0.017 0.000 0.789 31 K N -0.725 119.642 120.400 -0.054 0.000 2.137 31 K HA -0.232 4.088 4.320 -0.000 0.000 0.216 31 K C 2.083 178.737 176.600 0.090 0.000 1.052 31 K CA 2.010 58.282 56.287 -0.025 0.000 0.939 31 K CB -0.765 31.673 32.500 -0.103 0.000 0.724 31 K HN 0.512 nan 8.250 nan 0.000 0.465 32 H N -0.207 118.862 119.070 -0.001 0.000 2.556 32 H HA 0.067 4.623 4.556 -0.000 0.000 0.268 32 H C 0.357 175.686 175.328 0.002 0.000 0.996 32 H CA -0.407 55.641 56.048 0.000 0.000 1.157 32 H CB 0.271 30.035 29.762 0.004 0.000 1.355 32 H HN 0.043 nan 8.280 nan 0.000 0.597 33 K N 1.798 122.263 120.400 0.109 0.000 2.350 33 K HA 0.085 4.405 4.320 -0.000 0.000 0.279 33 K C -0.263 176.352 176.600 0.025 0.000 1.027 33 K CA 0.198 56.524 56.287 0.065 0.000 0.969 33 K CB 0.816 33.344 32.500 0.048 0.000 0.954 33 K HN 0.323 nan 8.250 nan 0.000 0.474 34 Q N 1.656 121.456 119.800 -0.000 0.000 2.991 34 Q HA 0.517 4.857 4.340 -0.000 0.000 0.322 34 Q C -1.185 174.696 176.000 -0.198 0.000 0.978 34 Q CA -1.104 54.660 55.803 -0.066 0.000 0.787 34 Q CB 2.362 31.076 28.738 -0.041 0.000 1.492 34 Q HN 0.467 nan 8.270 nan 0.000 0.498 35 R N 1.056 121.404 120.500 -0.253 0.000 3.321 35 R HA 0.032 4.372 4.340 -0.000 0.000 0.285 35 R C -1.793 174.354 176.300 -0.254 0.000 1.149 35 R CA -0.124 55.690 56.100 -0.476 0.000 1.191 35 R CB 1.138 31.009 30.300 -0.715 0.000 1.276 35 R HN 0.699 nan 8.270 nan 0.000 0.429 36 Q N 2.961 122.666 119.800 -0.158 0.000 2.409 36 Q HA 0.275 4.615 4.340 -0.000 0.000 0.240 36 Q C -0.513 175.448 176.000 -0.065 0.000 1.226 36 Q CA 0.264 56.024 55.803 -0.072 0.000 0.895 36 Q CB 0.658 29.386 28.738 -0.016 0.000 1.491 36 Q HN 0.714 nan 8.270 nan 0.000 0.509 37 G N 0.000 108.754 108.800 -0.076 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