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 3huz_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 0.000 176.558 176.600 -0.070 0.000 0.988 2 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 3 V N 4.518 124.388 119.914 -0.073 0.000 2.397 3 V HA 0.413 4.533 4.120 -0.000 0.000 0.262 3 V C 0.288 176.344 176.094 -0.064 0.000 1.047 3 V CA 0.266 62.515 62.300 -0.085 0.000 1.003 3 V CB -0.293 31.482 31.823 -0.080 0.000 1.037 3 V HN 0.537 nan 8.190 nan 0.000 0.480 4 R N 4.397 124.859 120.500 -0.063 0.000 2.906 4 R HA 0.862 5.202 4.340 -0.000 0.000 0.258 4 R C 0.475 176.752 176.300 -0.039 0.000 1.156 4 R CA -0.275 55.799 56.100 -0.045 0.000 0.996 4 R CB 1.609 31.887 30.300 -0.037 0.000 1.259 4 R HN 0.295 nan 8.270 nan 0.000 0.462 5 A N 0.133 122.937 122.820 -0.027 0.000 2.095 5 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 5 A C 0.779 178.354 177.584 -0.014 0.000 1.162 5 A CA 0.746 52.771 52.037 -0.020 0.000 0.753 5 A CB 0.096 19.087 19.000 -0.015 0.000 0.840 5 A HN 0.495 nan 8.150 nan 0.000 0.468 6 S N 0.860 116.551 115.700 -0.014 0.000 2.406 6 S HA 0.478 4.948 4.470 -0.000 0.000 0.224 6 S C -0.756 173.840 174.600 -0.008 0.000 1.426 6 S CA -0.424 57.771 58.200 -0.008 0.000 1.179 6 S CB 0.022 63.218 63.200 -0.006 0.000 1.042 6 S HN 0.120 nan 8.310 nan 0.000 0.479 7 V N 6.149 126.060 119.914 -0.006 0.000 2.455 7 V HA 0.507 4.627 4.120 -0.000 0.000 0.273 7 V C 0.121 176.224 176.094 0.013 0.000 1.045 7 V CA 0.009 62.309 62.300 -0.001 0.000 0.976 7 V CB 0.639 32.460 31.823 -0.004 0.000 0.993 7 V HN 0.708 nan 8.190 nan 0.000 0.475 8 K N 3.719 124.130 120.400 0.019 0.000 2.575 8 K HA 0.527 4.847 4.320 -0.000 0.000 0.279 8 K C -0.913 175.710 176.600 0.038 0.000 0.969 8 K CA -1.221 55.082 56.287 0.026 0.000 0.868 8 K CB 2.517 35.029 32.500 0.019 0.000 1.457 8 K HN 0.527 nan 8.250 nan 0.000 0.426 9 R N 1.025 121.550 120.500 0.041 0.000 2.640 9 R HA 0.106 4.446 4.340 -0.000 0.000 0.270 9 R C 0.625 176.965 176.300 0.066 0.000 1.024 9 R CA 0.422 56.553 56.100 0.050 0.000 1.085 9 R CB 0.096 30.417 30.300 0.035 0.000 0.963 9 R HN 0.567 nan 8.270 nan 0.000 0.426 10 I N -0.064 120.570 120.570 0.106 0.000 4.607 10 I HA 0.076 4.246 4.170 -0.000 0.000 0.324 10 I C 0.146 176.339 176.117 0.126 0.000 1.279 10 I CA 0.043 61.436 61.300 0.154 0.000 1.286 10 I CB 0.710 38.891 38.000 0.302 0.000 1.265 10 I HN 0.555 nan 8.210 nan 0.000 0.446 11 C N 1.334 120.661 119.300 0.044 0.000 2.564 11 C HA 0.239 4.699 4.460 -0.000 0.000 0.381 11 C C 1.677 176.652 174.990 -0.025 0.000 1.297 11 C CA -0.599 58.390 59.018 -0.048 0.000 1.846 11 C CB 1.375 28.994 27.740 -0.202 0.000 2.198 11 C HN 0.476 nan 8.230 nan 0.000 0.507 12 D N 0.336 120.716 120.400 -0.034 0.000 2.183 12 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 12 D C 1.253 177.537 176.300 -0.027 0.000 0.962 12 D CA 0.892 54.880 54.000 -0.020 0.000 0.849 12 D CB -0.250 40.539 40.800 -0.018 0.000 0.978 12 D HN 0.540 nan 8.370 nan 0.000 0.488 13 K N 0.042 120.412 120.400 -0.050 0.000 2.432 13 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 13 K C 0.612 177.185 176.600 -0.045 0.000 1.038 13 K CA -0.137 56.120 56.287 -0.050 0.000 0.986 13 K CB 0.044 32.502 32.500 -0.070 0.000 0.782 13 K HN 0.154 nan 8.250 nan 0.000 0.485 14 C N 2.323 121.596 119.300 -0.045 0.000 2.657 14 C HA 0.095 4.555 4.460 -0.000 0.000 0.420 14 C C 0.583 175.578 174.990 0.009 0.000 1.323 14 C CA -0.256 58.754 59.018 -0.013 0.000 1.894 14 C CB -0.544 27.206 27.740 0.017 0.000 2.681 14 C HN 0.322 nan 8.230 nan 0.000 0.613 15 K N 2.408 122.822 120.400 0.023 0.000 2.468 15 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 15 K C -1.313 175.315 176.600 0.046 0.000 0.932 15 K CA -0.506 55.797 56.287 0.027 0.000 0.794 15 K CB 1.418 33.929 32.500 0.018 0.000 1.241 15 K HN 0.482 nan 8.250 nan 0.000 0.428 16 V N 4.765 124.705 119.914 0.044 0.000 2.686 16 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 16 V C -0.050 176.077 176.094 0.054 0.000 1.057 16 V CA -0.544 61.792 62.300 0.060 0.000 1.012 16 V CB 1.296 33.150 31.823 0.051 0.000 1.006 16 V HN 0.643 nan 8.190 nan 0.000 0.477 17 I N 3.675 124.291 120.570 0.076 0.000 2.775 17 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 17 I C -0.343 175.809 176.117 0.058 0.000 1.287 17 I CA -0.535 60.789 61.300 0.040 0.000 1.029 17 I CB 2.352 40.351 38.000 -0.002 0.000 1.282 17 I HN 0.610 nan 8.210 nan 0.000 0.426 18 R N 5.724 126.237 120.500 0.022 0.000 2.505 18 R HA 0.405 4.745 4.340 -0.000 0.000 0.284 18 R C -0.540 175.758 176.300 -0.003 0.000 1.324 18 R CA -0.574 55.553 56.100 0.044 0.000 1.432 18 R CB 0.465 30.791 30.300 0.042 0.000 1.107 18 R HN 0.680 nan 8.270 nan 0.000 0.587 19 R N 1.464 121.924 120.500 -0.067 0.000 2.474 19 R HA 0.309 4.649 4.340 -0.000 0.000 0.295 19 R C -0.452 175.970 176.300 0.202 0.000 0.980 19 R CA -0.520 55.577 56.100 -0.005 0.000 0.934 19 R CB 0.660 30.928 30.300 -0.053 0.000 1.101 19 R HN 0.558 nan 8.270 nan 0.000 0.469 20 H N 0.977 120.012 119.070 -0.059 0.000 3.580 20 H HA -0.229 4.327 4.556 -0.000 0.000 0.224 20 H C 1.053 176.397 175.328 0.027 0.000 1.047 20 H CA 2.183 58.226 56.048 -0.009 0.000 1.204 20 H CB -1.361 28.402 29.762 0.002 0.000 1.193 20 H HN 1.137 nan 8.280 nan 0.000 0.319 21 G N -1.608 107.275 108.800 0.137 0.000 2.705 21 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 21 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 21 G C 0.391 175.371 174.900 0.132 0.000 1.015 21 G CA -0.090 45.075 45.100 0.110 0.000 0.743 21 G HN 0.494 nan 8.290 nan 0.000 0.476 22 R N -0.403 120.227 120.500 0.217 0.000 2.923 22 R HA 0.715 5.055 4.340 -0.000 0.000 0.252 22 R C -0.458 176.044 176.300 0.335 0.000 1.130 22 R CA -0.687 55.554 56.100 0.235 0.000 1.043 22 R CB 2.262 32.681 30.300 0.199 0.000 1.205 22 R HN 0.019 nan 8.270 nan 0.000 0.495 23 V N 2.500 122.556 119.914 0.236 0.000 2.498 23 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 23 V C -0.923 175.355 176.094 0.306 0.000 1.048 23 V CA 0.042 62.490 62.300 0.246 0.000 0.967 23 V CB 0.585 32.473 31.823 0.109 0.000 0.988 23 V HN 0.498 nan 8.190 nan 0.000 0.473 24 Y N 2.949 123.262 120.300 0.023 0.000 2.598 24 Y HA 0.781 5.331 4.550 -0.000 0.000 0.340 24 Y C -0.056 175.857 175.900 0.022 0.000 1.038 24 Y CA -1.322 56.790 58.100 0.020 0.000 1.100 24 Y CB 2.191 40.663 38.460 0.020 0.000 1.281 24 Y HN 0.283 nan 8.280 nan 0.000 0.488 25 V N 3.256 123.278 119.914 0.179 0.000 2.733 25 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 25 V C -0.984 175.178 176.094 0.113 0.000 1.084 25 V CA -0.659 61.711 62.300 0.117 0.000 0.905 25 V CB 1.756 33.627 31.823 0.081 0.000 1.010 25 V HN 0.516 nan 8.190 nan 0.000 0.424 26 I N 2.966 123.590 120.570 0.090 0.000 3.067 26 I HA 0.897 5.067 4.170 -0.000 0.000 0.312 26 I C -0.055 176.088 176.117 0.042 0.000 1.073 26 I CA -0.408 60.937 61.300 0.075 0.000 1.016 26 I CB 2.018 40.055 38.000 0.063 0.000 1.227 26 I HN 0.666 nan 8.210 nan 0.000 0.456 27 C N 0.225 119.541 119.300 0.026 0.000 3.259 27 C HA 0.190 4.650 4.460 -0.000 0.000 0.344 27 C C 1.574 176.550 174.990 -0.025 0.000 1.401 27 C CA -0.493 58.505 59.018 -0.032 0.000 1.219 27 C CB 1.881 29.545 27.740 -0.127 0.000 1.521 27 C HN 0.955 nan 8.230 nan 0.000 0.455 28 E N 0.678 120.846 120.200 -0.054 0.000 2.085 28 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 28 E C 0.145 176.741 176.600 -0.006 0.000 0.994 28 E CA 1.383 57.766 56.400 -0.029 0.000 0.801 28 E CB -0.029 29.648 29.700 -0.039 0.000 0.743 28 E HN 0.698 nan 8.360 nan 0.000 0.453 29 N N 1.139 119.833 118.700 -0.009 0.000 2.414 29 N HA 0.078 4.818 4.740 -0.000 0.000 0.256 29 N C -1.944 173.647 175.510 0.136 0.000 1.029 29 N CA -1.661 51.434 53.050 0.074 0.000 0.948 29 N CB 1.087 39.657 38.487 0.137 0.000 1.102 29 N HN -0.087 nan 8.380 nan 0.000 0.496 30 P HA -0.193 nan 4.420 nan 0.000 0.226 30 P C 0.755 178.111 177.300 0.093 0.000 1.146 30 P CA 0.936 64.086 63.100 0.082 0.000 0.773 30 P CB 0.424 32.154 31.700 0.050 0.000 0.772 31 K N -0.673 119.801 120.400 0.123 0.000 2.281 31 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 31 K C 1.358 177.927 176.600 -0.051 0.000 1.046 31 K CA 1.191 57.500 56.287 0.038 0.000 0.938 31 K CB -0.284 32.234 32.500 0.031 0.000 0.737 31 K HN 0.306 nan 8.250 nan 0.000 0.458 32 H N -0.907 118.166 119.070 0.004 0.000 2.551 32 H HA 0.133 4.689 4.556 -0.000 0.000 0.271 32 H C -0.187 175.145 175.328 0.007 0.000 0.984 32 H CA -0.128 55.922 56.048 0.005 0.000 1.164 32 H CB 0.285 30.052 29.762 0.008 0.000 1.437 32 H HN -0.098 nan 8.280 nan 0.000 0.550 33 K N 1.941 122.409 120.400 0.115 0.000 2.524 33 K HA 0.001 4.321 4.320 -0.000 0.000 0.279 33 K C -0.351 176.266 176.600 0.028 0.000 0.993 33 K CA 0.472 56.803 56.287 0.074 0.000 1.030 33 K CB 0.339 32.873 32.500 0.057 0.000 0.891 33 K HN 0.298 nan 8.250 nan 0.000 0.488 34 Q N 2.469 122.277 119.800 0.014 0.000 2.511 34 Q HA 0.486 4.826 4.340 -0.000 0.000 0.289 34 Q C -1.249 174.653 176.000 -0.163 0.000 1.021 34 Q CA -1.196 54.577 55.803 -0.050 0.000 0.785 34 Q CB 2.518 31.244 28.738 -0.020 0.000 1.472 34 Q HN 0.509 nan 8.270 nan 0.000 0.411 35 R N 1.047 121.408 120.500 -0.232 0.000 2.535 35 R HA 0.166 4.506 4.340 -0.000 0.000 0.274 35 R C -1.672 174.488 176.300 -0.233 0.000 1.090 35 R CA -0.365 55.475 56.100 -0.433 0.000 0.930 35 R CB 2.155 32.111 30.300 -0.572 0.000 1.223 35 R HN 0.700 nan 8.270 nan 0.000 0.441 36 Q N 2.235 121.925 119.800 -0.182 0.000 2.307 36 Q HA 0.443 4.783 4.340 -0.000 0.000 0.259 36 Q C -0.766 175.184 176.000 -0.083 0.000 0.998 36 Q CA -0.009 55.741 55.803 -0.088 0.000 0.923 36 Q CB 1.241 29.958 28.738 -0.034 0.000 1.196 36 Q HN 0.803 nan 8.270 nan 0.000 0.416 37 G N 0.000 108.759 108.800 -0.068 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 45.068 45.100 -0.053 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925