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 3kzi_1_J DATA FIRST_RESID 7 DATA SEQUENCE RIPLWIVATV AGMGVIVIVG LFFYGAYAGL GSSL 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.283 176.300 -0.028 0.000 0.893 7 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 7 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 8 I N 2.290 122.833 120.570 -0.045 0.000 2.355 8 I HA 0.372 4.542 4.170 0.000 0.000 0.288 8 I C -2.090 173.966 176.117 -0.101 0.000 0.999 8 I CA -1.916 59.336 61.300 -0.081 0.000 1.163 8 I CB 1.502 39.446 38.000 -0.094 0.000 1.316 8 I HN 0.403 nan 8.210 nan 0.000 0.454 9 P HA -0.030 nan 4.420 nan 0.000 0.258 9 P C 0.822 177.982 177.300 -0.233 0.000 1.172 9 P CA -0.183 62.837 63.100 -0.134 0.000 0.762 9 P CB 0.518 32.122 31.700 -0.161 0.000 0.764 10 L N 6.063 127.245 121.223 -0.067 0.000 1.978 10 L HA -0.169 4.171 4.340 0.000 0.000 0.218 10 L C 2.037 178.869 176.870 -0.062 0.000 1.075 10 L CA 1.762 56.577 54.840 -0.041 0.000 0.767 10 L CB -1.416 40.670 42.059 0.045 0.000 0.890 10 L HN 0.656 nan 8.230 nan 0.000 0.434 11 W N -0.143 121.156 121.300 -0.000 0.000 2.336 11 W HA -0.241 4.419 4.660 0.000 0.000 0.277 11 W C 1.748 178.266 176.519 -0.001 0.000 1.211 11 W CA 1.362 58.706 57.345 -0.001 0.000 1.187 11 W CB -1.143 28.316 29.460 -0.001 0.000 1.132 11 W HN 0.304 nan 8.180 nan 0.000 0.562 12 I N 0.415 120.429 120.570 -0.927 0.000 2.867 12 I HA -0.173 3.998 4.170 0.000 0.000 0.265 12 I C 2.527 178.418 176.117 -0.377 0.000 1.162 12 I CA 0.506 61.266 61.300 -0.900 0.000 1.471 12 I CB -0.806 36.548 38.000 -1.078 0.000 1.123 12 I HN -0.260 nan 8.210 nan 0.000 0.440 13 V N 1.662 121.413 119.914 -0.273 0.000 2.332 13 V HA -0.291 3.829 4.120 0.000 0.000 0.248 13 V C 2.782 178.822 176.094 -0.091 0.000 1.055 13 V CA 2.155 64.367 62.300 -0.147 0.000 1.038 13 V CB -1.056 30.707 31.823 -0.100 0.000 0.651 13 V HN 0.480 nan 8.190 nan 0.000 0.450 14 A N 1.066 123.849 122.820 -0.061 0.000 1.832 14 A HA -0.204 4.116 4.320 0.000 0.000 0.214 14 A C 2.515 180.100 177.584 0.001 0.000 1.200 14 A CA 2.473 54.507 52.037 -0.006 0.000 0.610 14 A CB -1.346 17.679 19.000 0.040 0.000 0.842 14 A HN 0.595 nan 8.150 nan 0.000 0.444 15 T N -2.269 112.300 114.554 0.025 0.000 2.918 15 T HA -0.099 4.251 4.350 0.000 0.000 0.271 15 T C 1.540 176.238 174.700 -0.003 0.000 1.104 15 T CA 1.628 63.754 62.100 0.043 0.000 1.114 15 T CB -0.536 68.405 68.868 0.121 0.000 0.855 15 T HN 0.065 nan 8.240 nan 0.000 0.518 16 V N 1.348 121.234 119.914 -0.048 0.000 2.426 16 V HA 0.213 4.333 4.120 0.000 0.000 0.242 16 V C 3.146 179.218 176.094 -0.037 0.000 1.036 16 V CA 1.100 63.368 62.300 -0.052 0.000 1.044 16 V CB -1.102 30.669 31.823 -0.087 0.000 0.688 16 V HN 0.613 nan 8.190 nan 0.000 0.462 17 A N 0.528 123.326 122.820 -0.036 0.000 2.067 17 A HA 0.007 4.327 4.320 0.000 0.000 0.219 17 A C 2.266 179.841 177.584 -0.014 0.000 1.158 17 A CA 1.706 53.728 52.037 -0.025 0.000 0.661 17 A CB -0.902 18.084 19.000 -0.022 0.000 0.801 17 A HN 0.513 nan 8.150 nan 0.000 0.452 18 G N -0.261 108.535 108.800 -0.007 0.000 2.454 18 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 18 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 18 G C 1.614 176.513 174.900 -0.001 0.000 1.217 18 G CA 1.058 46.160 45.100 0.004 0.000 0.799 18 G HN 0.438 nan 8.290 nan 0.000 0.538 19 M N 0.980 120.579 119.600 -0.002 0.000 2.144 19 M HA -0.043 4.437 4.480 0.000 0.000 0.260 19 M C 2.794 179.083 176.300 -0.018 0.000 1.067 19 M CA 1.434 56.730 55.300 -0.006 0.000 1.095 19 M CB -0.662 31.935 32.600 -0.006 0.000 1.365 19 M HN 0.292 nan 8.290 nan 0.000 0.406 20 G N -0.264 108.522 108.800 -0.022 0.000 2.475 20 G HA2 -0.146 3.815 3.960 0.000 0.000 0.220 20 G HA3 -0.146 3.815 3.960 0.000 0.000 0.220 20 G C 1.474 176.349 174.900 -0.042 0.000 1.125 20 G CA 0.979 46.059 45.100 -0.032 0.000 0.755 20 G HN 0.358 nan 8.290 nan 0.000 0.565 21 V N 0.432 120.327 119.914 -0.031 0.000 2.446 21 V HA 0.005 4.125 4.120 0.000 0.000 0.244 21 V C 2.637 178.708 176.094 -0.038 0.000 1.039 21 V CA 0.781 63.059 62.300 -0.036 0.000 1.045 21 V CB -0.152 31.665 31.823 -0.010 0.000 0.681 21 V HN 0.242 nan 8.190 nan 0.000 0.459 22 I N -0.030 120.529 120.570 -0.017 0.000 2.423 22 I HA -0.185 3.986 4.170 0.000 0.000 0.254 22 I C 2.243 178.347 176.117 -0.021 0.000 1.151 22 I CA 1.326 62.622 61.300 -0.006 0.000 1.421 22 I CB -0.616 37.383 38.000 -0.001 0.000 1.079 22 I HN 0.076 nan 8.210 nan 0.000 0.431 23 V N 0.160 120.049 119.914 -0.043 0.000 2.283 23 V HA -0.239 3.882 4.120 0.000 0.000 0.243 23 V C 2.320 178.347 176.094 -0.113 0.000 1.039 23 V CA 1.955 64.222 62.300 -0.055 0.000 1.016 23 V CB -0.392 31.399 31.823 -0.052 0.000 0.650 23 V HN 0.385 nan 8.190 nan 0.000 0.449 24 I N -0.386 120.075 120.570 -0.182 0.000 2.252 24 I HA -0.183 3.987 4.170 0.000 0.000 0.245 24 I C 2.227 177.944 176.117 -0.666 0.000 1.102 24 I CA 1.380 62.448 61.300 -0.387 0.000 1.385 24 I CB 0.068 37.854 38.000 -0.356 0.000 1.064 24 I HN 0.103 nan 8.210 nan 0.000 0.414 25 V N 1.093 120.783 119.914 -0.372 0.000 2.759 25 V HA -0.162 3.958 4.120 0.000 0.000 0.256 25 V C 2.363 178.526 176.094 0.115 0.000 1.080 25 V CA 1.804 64.008 62.300 -0.160 0.000 1.101 25 V CB -0.859 31.006 31.823 0.070 0.000 0.698 25 V HN 0.659 nan 8.190 nan 0.000 0.477 26 G N -0.478 108.364 108.800 0.070 0.000 2.453 26 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 26 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 26 G C 1.519 176.553 174.900 0.225 0.000 1.147 26 G CA 0.698 45.918 45.100 0.200 0.000 0.802 26 G HN 0.481 nan 8.290 nan 0.000 0.535 27 L N -0.301 120.964 121.223 0.071 0.000 2.083 27 L HA 0.115 4.455 4.340 0.000 0.000 0.209 27 L C 2.359 179.434 176.870 0.341 0.000 1.083 27 L CA 1.516 56.450 54.840 0.158 0.000 0.752 27 L CB -0.433 41.636 42.059 0.016 0.000 0.899 27 L HN 0.108 nan 8.230 nan 0.000 0.433 28 F N -0.567 119.460 119.950 0.127 0.000 2.102 28 F HA -0.146 4.381 4.527 0.000 0.000 0.298 28 F C 2.296 178.069 175.800 -0.044 0.000 1.105 28 F CA 1.071 59.072 58.000 0.002 0.000 1.239 28 F CB -1.532 37.418 39.000 -0.083 0.000 0.991 28 F HN 0.040 nan 8.300 nan 0.000 0.474 29 F N -1.029 119.104 119.950 0.305 0.000 2.202 29 F HA -0.255 4.272 4.527 0.000 0.000 0.301 29 F C 2.538 178.520 175.800 0.304 0.000 1.082 29 F CA 1.480 59.630 58.000 0.251 0.000 1.313 29 F CB -1.051 38.081 39.000 0.220 0.000 1.024 29 F HN 0.036 nan 8.300 nan 0.000 0.495 30 Y N 0.316 120.830 120.300 0.356 0.000 2.220 30 Y HA 0.019 4.569 4.550 0.000 0.000 0.291 30 Y C 2.417 178.477 175.900 0.267 0.000 1.129 30 Y CA 1.264 59.541 58.100 0.294 0.000 1.161 30 Y CB -1.080 37.486 38.460 0.176 0.000 0.997 30 Y HN -0.041 nan 8.280 nan 0.000 0.522 31 G N 0.264 109.019 108.800 -0.075 0.000 2.516 31 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 31 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 31 G C 1.654 176.419 174.900 -0.225 0.000 1.107 31 G CA 0.803 45.782 45.100 -0.201 0.000 0.747 31 G HN 0.645 nan 8.290 nan 0.000 0.567 32 A N -0.597 122.124 122.820 -0.165 0.000 2.167 32 A HA 0.279 4.599 4.320 0.000 0.000 0.214 32 A C 1.407 178.735 177.584 -0.427 0.000 1.151 32 A CA 0.505 52.365 52.037 -0.295 0.000 0.735 32 A CB -0.178 18.611 19.000 -0.352 0.000 0.802 32 A HN 0.456 nan 8.150 nan 0.000 0.467 33 Y N -2.315 117.857 120.300 -0.213 0.000 2.660 33 Y HA 0.536 5.086 4.550 0.000 0.000 0.254 33 Y C 1.464 177.238 175.900 -0.210 0.000 1.176 33 Y CA 0.298 58.305 58.100 -0.154 0.000 1.195 33 Y CB 0.519 38.931 38.460 -0.079 0.000 1.190 33 Y HN 0.292 nan 8.280 nan 0.000 0.535 34 A N -0.991 121.716 122.820 -0.188 0.000 1.704 34 A HA 0.421 4.741 4.320 0.000 0.000 0.205 34 A C 1.710 179.229 177.584 -0.109 0.000 1.837 34 A CA 0.486 52.425 52.037 -0.162 0.000 1.364 34 A CB -0.883 17.930 19.000 -0.311 0.000 1.377 34 A HN 0.339 nan 8.150 nan 0.000 0.390 35 G N 0.233 108.949 108.800 -0.141 0.000 2.199 35 G HA2 0.149 4.109 3.960 0.000 0.000 0.364 35 G HA3 0.149 4.109 3.960 0.000 0.000 0.364 35 G C 0.918 175.778 174.900 -0.067 0.000 1.465 35 G CA 0.784 45.834 45.100 -0.084 0.000 1.049 35 G HN 0.373 nan 8.290 nan 0.000 0.522 36 L N -0.056 121.127 121.223 -0.068 0.000 2.408 36 L HA 0.203 4.543 4.340 0.000 0.000 0.215 36 L C 2.848 179.672 176.870 -0.077 0.000 1.081 36 L CA 0.673 55.478 54.840 -0.059 0.000 0.840 36 L CB -0.179 41.850 42.059 -0.051 0.000 1.002 36 L HN 0.568 nan 8.230 nan 0.000 0.468 37 G N -0.467 108.272 108.800 -0.102 0.000 2.882 37 G HA2 -0.107 3.853 3.960 0.000 0.000 0.206 37 G HA3 -0.107 3.853 3.960 0.000 0.000 0.206 37 G C 1.024 175.842 174.900 -0.137 0.000 1.155 37 G CA 0.356 45.382 45.100 -0.122 0.000 0.800 37 G HN 0.244 nan 8.290 nan 0.000 0.524 38 S N -0.017 115.612 115.700 -0.118 0.000 2.463 38 S HA 0.266 4.736 4.470 0.000 0.000 0.241 38 S C 1.810 176.358 174.600 -0.086 0.000 1.299 38 S CA 1.063 59.196 58.200 -0.111 0.000 0.979 38 S CB 0.479 63.635 63.200 -0.072 0.000 0.950 38 S HN 0.627 nan 8.310 nan 0.000 0.516 39 S N -1.256 114.410 115.700 -0.056 0.000 2.760 39 S HA 0.365 4.835 4.470 0.000 0.000 0.263 39 S C -0.100 174.487 174.600 -0.022 0.000 1.007 39 S CA -0.615 57.560 58.200 -0.041 0.000 1.358 39 S CB -0.544 62.632 63.200 -0.040 0.000 1.228 39 S HN 0.432 nan 8.310 nan 0.000 0.684 40 L N 0.000 121.213 121.223 -0.016 0.000 2.949 40 L HA 0.000 4.340 4.340 0.000 0.000 0.249 40 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 40 L CB 0.000 42.065 42.059 0.010 0.000 0.961 40 L HN 0.000 nan 8.230 nan 0.000 0.502