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_F DATA FIRST_RESID 8 DATA SEQUENCE QEPVSYPIFT VRWVAVHTLA VPTIFFLGAI AAMQFIQR 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.952 176.000 -0.079 0.000 1.003 8 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 8 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 9 E N 1.656 121.814 120.200 -0.070 0.000 8.353 9 E HA -0.187 4.163 4.350 0.000 0.000 0.467 9 E C -2.405 174.156 176.600 -0.065 0.000 0.960 9 E CA 0.479 56.834 56.400 -0.075 0.000 1.669 9 E CB -0.157 29.477 29.700 -0.111 0.000 0.996 9 E HN 0.505 nan 8.360 nan 0.000 0.304 10 P HA 0.036 nan 4.420 nan 0.000 0.249 10 P C -0.579 176.697 177.300 -0.040 0.000 1.686 10 P CA 0.707 63.785 63.100 -0.038 0.000 0.873 10 P CB -0.411 31.271 31.700 -0.030 0.000 1.828 11 V N -2.558 117.321 119.914 -0.060 0.000 5.771 11 V HA -0.309 3.811 4.120 0.000 0.000 0.180 11 V C 1.075 177.150 176.094 -0.030 0.000 0.710 11 V CA 1.189 63.450 62.300 -0.064 0.000 0.522 11 V CB -2.745 29.072 31.823 -0.010 0.000 0.231 11 V HN 0.256 nan 8.190 nan 0.000 0.424 12 S N 1.076 116.733 115.700 -0.073 0.000 2.294 12 S HA 0.324 4.794 4.470 0.000 0.000 0.203 12 S C 0.357 175.002 174.600 0.075 0.000 1.022 12 S CA 0.875 59.062 58.200 -0.022 0.000 0.955 12 S CB -0.302 62.869 63.200 -0.049 0.000 0.943 12 S HN 1.437 nan 8.310 nan 0.000 0.472 13 Y N 1.078 121.355 120.300 -0.039 0.000 2.580 13 Y HA -0.086 4.464 4.550 0.000 0.000 0.023 13 Y C -2.539 173.318 175.900 -0.071 0.000 1.784 13 Y CA -0.824 57.249 58.100 -0.046 0.000 1.367 13 Y CB -1.228 37.206 38.460 -0.042 0.000 2.018 13 Y HN 0.211 nan 8.280 nan 0.000 0.264 14 P HA 0.515 nan 4.420 nan 0.000 0.287 14 P C 0.414 177.666 177.300 -0.080 0.000 1.270 14 P CA -0.560 62.540 63.100 -0.000 0.000 0.844 14 P CB 1.393 33.096 31.700 0.006 0.000 1.068 15 I N 0.876 121.312 120.570 -0.223 0.000 2.133 15 I HA -0.091 4.079 4.170 0.000 0.000 0.238 15 I C 1.451 177.335 176.117 -0.389 0.000 1.074 15 I CA 1.200 62.285 61.300 -0.359 0.000 1.342 15 I CB -0.786 36.873 38.000 -0.569 0.000 1.053 15 I HN 0.314 nan 8.210 nan 0.000 0.404 16 F N 2.339 121.999 119.950 -0.485 0.000 2.605 16 F HA 0.128 4.655 4.527 -0.000 0.000 0.352 16 F C 1.454 177.092 175.800 -0.269 0.000 1.236 16 F CA -0.960 56.627 58.000 -0.688 0.000 1.267 16 F CB -0.478 38.236 39.000 -0.475 0.000 1.632 16 F HN 0.132 nan 8.300 nan 0.000 0.639 17 T N -1.977 112.553 114.554 -0.040 0.000 3.568 17 T HA 0.002 4.352 4.350 0.000 0.000 0.406 17 T C 1.143 175.960 174.700 0.194 0.000 1.191 17 T CA 0.089 62.243 62.100 0.091 0.000 1.041 17 T CB 0.797 69.708 68.868 0.073 0.000 1.593 17 T HN 0.235 nan 8.240 nan 0.000 0.529 18 V N 0.052 120.069 119.914 0.173 0.000 2.735 18 V HA 0.226 4.346 4.120 0.000 0.000 0.234 18 V C 2.821 179.011 176.094 0.159 0.000 1.121 18 V CA 1.036 63.431 62.300 0.158 0.000 1.160 18 V CB -0.641 31.246 31.823 0.106 0.000 0.908 18 V HN 0.860 nan 8.190 nan 0.000 0.495 19 R N -0.956 119.627 120.500 0.137 0.000 2.170 19 R HA -0.275 4.065 4.340 0.000 0.000 0.242 19 R C 1.975 178.368 176.300 0.155 0.000 1.145 19 R CA 2.401 58.571 56.100 0.117 0.000 0.984 19 R CB -0.734 29.626 30.300 0.101 0.000 0.869 19 R HN 0.758 nan 8.270 nan 0.000 0.455 20 W N 0.984 122.262 121.300 -0.038 0.000 2.304 20 W HA -0.282 4.378 4.660 -0.000 0.000 0.315 20 W C 1.737 178.178 176.519 -0.131 0.000 1.233 20 W CA 1.983 59.255 57.345 -0.122 0.000 1.261 20 W CB -0.663 28.683 29.460 -0.189 0.000 1.150 20 W HN -0.094 nan 8.180 nan 0.000 0.494 21 V N 1.539 121.397 119.914 -0.093 0.000 2.223 21 V HA -0.326 3.794 4.120 0.000 0.000 0.244 21 V C 2.670 178.690 176.094 -0.124 0.000 1.045 21 V CA 2.794 64.944 62.300 -0.250 0.000 1.000 21 V CB -1.952 29.812 31.823 -0.098 0.000 0.635 21 V HN 0.350 nan 8.190 nan 0.000 0.445 22 A N -0.377 122.422 122.820 -0.036 0.000 1.870 22 A HA -0.272 4.048 4.320 0.000 0.000 0.219 22 A C 2.411 179.987 177.584 -0.013 0.000 1.224 22 A CA 2.593 54.620 52.037 -0.017 0.000 0.650 22 A CB -1.155 17.851 19.000 0.011 0.000 0.836 22 A HN 0.414 nan 8.150 nan 0.000 0.454 23 V N -1.045 118.884 119.914 0.024 0.000 3.241 23 V HA -0.145 3.975 4.120 0.000 0.000 0.269 23 V C 2.004 178.134 176.094 0.059 0.000 1.151 23 V CA 2.378 64.709 62.300 0.051 0.000 1.158 23 V CB -1.040 30.848 31.823 0.109 0.000 0.764 23 V HN 0.721 nan 8.190 nan 0.000 0.508 24 H N -0.068 118.871 119.070 -0.218 0.000 2.476 24 H HA 0.071 4.627 4.556 0.000 0.000 0.292 24 H C 2.403 177.592 175.328 -0.231 0.000 1.019 24 H CA 1.682 57.542 56.048 -0.313 0.000 1.330 24 H CB -0.076 29.274 29.762 -0.687 0.000 1.451 24 H HN 0.604 nan 8.280 nan 0.000 0.535 25 T N -1.566 112.925 114.554 -0.105 0.000 3.113 25 T HA 0.012 4.362 4.350 0.000 0.000 0.263 25 T C 1.482 176.123 174.700 -0.098 0.000 1.143 25 T CA 0.648 62.683 62.100 -0.109 0.000 1.090 25 T CB -0.153 68.659 68.868 -0.094 0.000 0.922 25 T HN 0.221 nan 8.240 nan 0.000 0.521 26 L N -0.571 120.598 121.223 -0.090 0.000 2.766 26 L HA 0.530 4.870 4.340 0.000 0.000 0.242 26 L C 2.433 179.249 176.870 -0.090 0.000 1.136 26 L CA 0.240 55.028 54.840 -0.087 0.000 0.933 26 L CB -0.154 41.866 42.059 -0.065 0.000 1.241 26 L HN 0.357 nan 8.230 nan 0.000 0.522 27 A N 0.154 122.903 122.820 -0.117 0.000 1.972 27 A HA 0.013 4.333 4.320 0.000 0.000 0.219 27 A C 2.056 179.571 177.584 -0.114 0.000 1.467 27 A CA 0.621 52.576 52.037 -0.135 0.000 0.631 27 A CB -0.656 18.199 19.000 -0.241 0.000 1.143 27 A HN -0.049 nan 8.150 nan 0.000 0.502 28 V N 1.247 121.061 119.914 -0.166 0.000 2.233 28 V HA -0.244 3.876 4.120 0.000 0.000 0.252 28 V C -0.119 176.017 176.094 0.070 0.000 1.063 28 V CA 2.991 65.254 62.300 -0.061 0.000 1.032 28 V CB -1.826 29.949 31.823 -0.080 0.000 0.645 28 V HN 0.396 nan 8.190 nan 0.000 0.446 29 P HA -0.135 nan 4.420 nan 0.000 0.215 29 P C 1.865 179.261 177.300 0.160 0.000 1.157 29 P CA 1.957 65.144 63.100 0.146 0.000 0.868 29 P CB -0.271 31.422 31.700 -0.010 0.000 0.788 30 T N -0.718 113.833 114.554 -0.004 0.000 2.721 30 T HA -0.180 4.170 4.350 0.000 0.000 0.268 30 T C 1.538 176.294 174.700 0.094 0.000 1.038 30 T CA 1.383 63.472 62.100 -0.018 0.000 1.145 30 T CB -0.769 68.072 68.868 -0.045 0.000 0.858 30 T HN -0.008 nan 8.240 nan 0.000 0.459 31 I N -0.322 120.311 120.570 0.106 0.000 2.480 31 I HA 0.143 4.313 4.170 0.000 0.000 0.251 31 I C 1.750 177.943 176.117 0.128 0.000 1.124 31 I CA 0.339 61.689 61.300 0.083 0.000 1.444 31 I CB -0.600 37.413 38.000 0.022 0.000 1.098 31 I HN 0.153 nan 8.210 nan 0.000 0.428 32 F N -0.235 119.787 119.950 0.121 0.000 2.408 32 F HA -0.211 4.316 4.527 0.000 0.000 0.300 32 F C 1.976 177.822 175.800 0.077 0.000 1.090 32 F CA 1.464 59.518 58.000 0.090 0.000 1.427 32 F CB -0.052 39.005 39.000 0.095 0.000 1.070 32 F HN -0.024 nan 8.300 nan 0.000 0.549 33 F N -1.075 118.969 119.950 0.157 0.000 2.243 33 F HA 0.022 4.549 4.527 0.000 0.000 0.287 33 F C 1.899 177.712 175.800 0.022 0.000 1.067 33 F CA 0.360 58.416 58.000 0.094 0.000 1.304 33 F CB -0.501 38.539 39.000 0.067 0.000 1.087 33 F HN -0.329 nan 8.300 nan 0.000 0.513 34 L N 0.112 121.465 121.223 0.216 0.000 2.642 34 L HA -0.123 4.217 4.340 0.000 0.000 0.236 34 L C 2.185 179.066 176.870 0.019 0.000 1.169 34 L CA 0.930 55.826 54.840 0.093 0.000 0.851 34 L CB -0.825 41.270 42.059 0.061 0.000 0.968 34 L HN 0.288 nan 8.230 nan 0.000 0.453 35 G N -1.484 107.304 108.800 -0.020 0.000 2.608 35 G HA2 0.066 4.026 3.960 0.000 0.000 0.210 35 G HA3 0.066 4.026 3.960 0.000 0.000 0.210 35 G C 1.615 176.439 174.900 -0.127 0.000 1.139 35 G CA 0.604 45.638 45.100 -0.112 0.000 0.812 35 G HN 0.380 nan 8.290 nan 0.000 0.529 36 A N 1.455 124.213 122.820 -0.103 0.000 1.826 36 A HA 0.172 4.492 4.320 0.000 0.000 0.214 36 A C 2.228 179.778 177.584 -0.057 0.000 1.212 36 A CA 1.043 53.020 52.037 -0.100 0.000 0.605 36 A CB -0.624 18.310 19.000 -0.111 0.000 0.861 36 A HN 0.233 nan 8.150 nan 0.000 0.447 37 I N 0.112 120.677 120.570 -0.008 0.000 2.354 37 I HA -0.418 3.752 4.170 0.000 0.000 0.258 37 I C 2.720 178.844 176.117 0.012 0.000 1.111 37 I CA 1.329 62.642 61.300 0.022 0.000 1.390 37 I CB -0.421 37.619 38.000 0.067 0.000 1.072 37 I HN 0.444 nan 8.210 nan 0.000 0.441 38 A N 0.582 123.393 122.820 -0.016 0.000 1.855 38 A HA 0.064 4.384 4.320 0.000 0.000 0.213 38 A C 2.549 180.094 177.584 -0.066 0.000 1.195 38 A CA 1.157 53.182 52.037 -0.020 0.000 0.610 38 A CB -0.785 18.188 19.000 -0.045 0.000 0.837 38 A HN 0.387 nan 8.150 nan 0.000 0.444 39 A N -0.549 122.184 122.820 -0.145 0.000 2.194 39 A HA -0.153 4.167 4.320 0.000 0.000 0.220 39 A C 2.111 179.637 177.584 -0.096 0.000 1.162 39 A CA 1.779 53.679 52.037 -0.227 0.000 0.674 39 A CB -0.694 18.185 19.000 -0.202 0.000 0.789 39 A HN 0.578 nan 8.150 nan 0.000 0.470 40 M N -1.026 118.564 119.600 -0.016 0.000 2.200 40 M HA -0.144 4.336 4.480 0.000 0.000 0.265 40 M C 2.024 178.394 176.300 0.118 0.000 1.066 40 M CA 0.957 56.279 55.300 0.038 0.000 1.127 40 M CB -0.319 32.299 32.600 0.030 0.000 1.379 40 M HN 0.360 nan 8.290 nan 0.000 0.420 41 Q N -0.004 119.900 119.800 0.174 0.000 2.325 41 Q HA -0.159 4.181 4.340 0.000 0.000 0.211 41 Q C 1.331 177.533 176.000 0.337 0.000 0.988 41 Q CA 1.478 57.430 55.803 0.248 0.000 0.887 41 Q CB -0.586 28.328 28.738 0.293 0.000 0.915 41 Q HN 0.484 nan 8.270 nan 0.000 0.440 42 F N -0.024 119.921 119.950 -0.008 0.000 2.732 42 F HA 0.226 4.753 4.527 0.000 0.000 0.303 42 F C 0.945 176.740 175.800 -0.007 0.000 1.110 42 F CA -0.926 57.070 58.000 -0.008 0.000 1.355 42 F CB -0.053 38.940 39.000 -0.010 0.000 1.081 42 F HN -0.081 nan 8.300 nan 0.000 0.565 43 I N 1.386 122.054 120.570 0.165 0.000 2.363 43 I HA 0.043 4.213 4.170 0.000 0.000 0.292 43 I C 0.391 176.540 176.117 0.053 0.000 1.075 43 I CA 0.004 61.357 61.300 0.088 0.000 1.333 43 I CB 0.173 38.208 38.000 0.059 0.000 1.415 43 I HN 0.075 nan 8.210 nan 0.000 0.502 44 Q N 5.523 125.346 119.800 0.039 0.000 2.249 44 Q HA 0.404 4.744 4.340 0.000 0.000 0.226 44 Q C 0.147 176.155 176.000 0.013 0.000 0.983 44 Q CA -0.630 55.182 55.803 0.015 0.000 0.930 44 Q CB 1.480 30.222 28.738 0.007 0.000 1.193 44 Q HN 0.532 nan 8.270 nan 0.000 0.508 45 R N 0.000 120.503 120.500 0.006 0.000 0.000 45 R HA 0.000 4.340 4.340 0.000 0.000 0.000 45 R CA 0.000 56.103 56.100 0.005 0.000 0.000 45 R CB 0.000 30.301 30.300 0.002 0.000 0.000 45 R HN 0.000 nan 8.270 nan 0.000 0.000