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 1b8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE FVQHRPRDcE SINGVcRHKD TVNcREIFLA DcYNDGQKcc RK 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 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 1 F C 0.000 175.789 175.800 -0.018 0.000 0.967 1 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 V N 1.109 121.007 119.914 -0.027 0.000 3.103 2 V HA 0.289 4.199 4.120 -0.350 0.000 0.311 2 V C -0.980 175.086 176.094 -0.046 0.000 1.322 2 V CA -1.105 61.104 62.300 -0.152 0.000 1.063 2 V CB 2.553 34.334 31.823 -0.069 0.000 1.090 2 V HN -0.047 8.279 8.190 0.226 0.000 0.462 3 Q N -0.313 119.411 119.800 -0.126 0.000 2.364 3 Q HA 0.309 4.511 4.340 -0.229 0.000 0.204 3 Q C 0.224 176.119 176.000 -0.174 0.000 1.002 3 Q CA -1.066 54.590 55.803 -0.246 0.000 1.012 3 Q CB 0.821 29.353 28.738 -0.344 0.000 1.188 3 Q HN -0.120 8.066 8.270 -0.141 0.000 0.522 4 H N -1.076 118.024 119.070 0.049 0.000 2.680 4 H HA 0.323 4.905 4.556 0.044 0.000 0.224 4 H C -1.113 174.240 175.328 0.041 0.000 1.866 4 H CA -0.683 55.391 56.048 0.043 0.000 1.302 4 H CB -2.263 27.523 29.762 0.040 0.000 1.709 4 H HN 0.210 7.617 8.280 -1.454 0.000 0.537 5 R N 3.901 124.442 120.500 0.069 0.000 2.295 5 R HA 0.409 4.797 4.340 0.079 0.000 0.324 5 R C -1.406 174.935 176.300 0.068 0.000 0.968 5 R CA -2.492 53.649 56.100 0.069 0.000 0.837 5 R CB 0.288 30.629 30.300 0.067 0.000 1.133 5 R HN -0.630 7.618 8.270 0.045 0.049 0.450 6 P HA -0.152 4.295 4.420 0.045 0.000 0.212 6 P C -0.932 176.382 177.300 0.024 0.000 1.180 6 P CA 0.229 63.354 63.100 0.042 0.000 0.770 6 P CB 0.397 32.118 31.700 0.034 0.000 0.568 7 R N -1.996 118.505 120.500 0.003 0.000 2.711 7 R HA 0.158 4.486 4.340 -0.021 0.000 0.284 7 R C -1.110 175.147 176.300 -0.072 0.000 0.968 7 R CA -0.801 55.283 56.100 -0.026 0.000 0.924 7 R CB 2.136 32.421 30.300 -0.024 0.000 1.162 7 R HN -0.066 8.207 8.270 0.005 0.000 0.465 8 D N 0.167 120.483 120.400 -0.140 0.000 2.358 8 D HA 0.159 4.635 4.640 -0.239 0.020 0.287 8 D C 0.384 176.558 176.300 -0.209 0.000 1.181 8 D CA 0.128 53.967 54.000 -0.268 0.000 1.103 8 D CB 1.372 41.823 40.800 -0.581 0.000 1.168 8 D HN 0.213 8.510 8.370 -0.121 0.000 0.552 9 c N -0.874 117.573 118.600 -0.255 0.000 2.478 9 c HA 0.182 4.669 4.570 -0.137 0.000 0.397 9 c C 1.305 175.311 174.090 -0.140 0.000 1.360 9 c CA 1.120 57.348 56.329 -0.169 0.000 2.191 9 c CB 0.551 42.969 42.510 -0.152 0.000 2.654 9 c HN 0.334 8.337 8.230 -0.380 0.000 0.548 10 E N 1.507 121.609 120.200 -0.163 0.000 2.204 10 E HA -0.236 4.069 4.350 -0.074 0.000 0.194 10 E C 2.081 178.636 176.600 -0.075 0.000 0.989 10 E CA 3.076 59.417 56.400 -0.098 0.000 0.824 10 E CB 0.091 29.747 29.700 -0.074 0.000 0.756 10 E HN 0.380 8.594 8.360 -0.243 0.000 0.477 11 S N -2.698 112.945 115.700 -0.094 0.000 2.603 11 S HA -0.116 4.334 4.470 -0.034 0.000 0.229 11 S C 0.697 175.268 174.600 -0.048 0.000 0.972 11 S CA 2.153 60.320 58.200 -0.056 0.000 0.935 11 S CB -0.273 62.895 63.200 -0.054 0.000 0.769 11 S HN 0.310 8.505 8.310 -0.147 0.027 0.536 12 I N -8.265 112.270 120.570 -0.059 0.000 4.240 12 I HA 0.266 4.413 4.170 -0.038 0.000 0.331 12 I C -0.622 175.467 176.117 -0.046 0.000 1.381 12 I CA -1.679 59.591 61.300 -0.050 0.000 1.136 12 I CB 0.371 38.336 38.000 -0.059 0.000 1.137 12 I HN -0.610 7.343 8.210 -0.075 0.212 0.411 13 N N -0.175 118.497 118.700 -0.046 0.000 2.920 13 N HA -0.291 4.429 4.740 -0.034 0.000 0.247 13 N C -1.665 173.818 175.510 -0.046 0.000 1.123 13 N CA 0.855 53.882 53.050 -0.039 0.000 0.711 13 N CB -0.881 37.588 38.487 -0.030 0.000 1.065 13 N HN -0.188 8.036 8.380 -0.050 0.127 0.554 14 G N -3.146 105.619 108.800 -0.059 0.000 3.016 14 G HA2 0.558 4.483 3.960 -0.059 0.000 0.270 14 G HA3 0.558 4.470 3.960 -0.079 0.000 0.270 14 G C -2.689 172.175 174.900 -0.059 0.000 1.352 14 G CA -0.894 44.167 45.100 -0.065 0.000 1.060 14 G HN -0.130 8.121 8.290 -0.065 0.000 0.538 15 V N -2.243 117.635 119.914 -0.059 0.000 3.046 15 V HA 0.436 4.532 4.120 -0.040 0.000 0.316 15 V C -1.781 174.285 176.094 -0.047 0.000 1.104 15 V CA -3.527 58.747 62.300 -0.045 0.000 1.006 15 V CB 3.937 35.740 31.823 -0.032 0.000 1.058 15 V HN -0.096 8.054 8.190 -0.066 0.000 0.440 16 c N 6.515 125.098 118.600 -0.028 0.000 2.294 16 c HA 0.787 5.579 4.570 -0.032 -0.241 0.319 16 c C -0.515 173.583 174.090 0.013 0.000 1.164 16 c CA -1.619 54.701 56.329 -0.016 0.000 1.497 16 c CB -0.931 41.573 42.510 -0.010 0.000 2.061 16 c HN 0.388 8.606 8.230 -0.019 0.000 0.438 17 R N 4.407 124.919 120.500 0.021 0.000 3.067 17 R HA 0.304 4.678 4.340 0.056 0.000 0.222 17 R C -1.713 174.662 176.300 0.124 0.000 1.551 17 R CA -2.863 53.272 56.100 0.058 0.000 1.034 17 R CB 3.946 34.269 30.300 0.038 0.000 1.889 17 R HN 0.245 8.517 8.270 0.002 0.000 0.526 18 H N -0.145 118.921 119.070 -0.007 0.000 2.548 18 H HA 0.207 4.764 4.556 0.001 0.000 0.331 18 H C 1.476 176.804 175.328 -0.000 0.000 1.093 18 H CA 0.061 56.109 56.048 -0.001 0.000 1.367 18 H CB 1.903 31.665 29.762 0.001 0.000 1.455 18 H HN 0.216 8.607 8.280 0.185 0.000 0.519 19 K N 4.496 124.821 120.400 -0.124 0.000 2.585 19 K HA -0.183 4.118 4.320 -0.032 0.000 0.194 19 K C 0.060 176.637 176.600 -0.039 0.000 1.037 19 K CA 2.267 58.507 56.287 -0.079 0.000 0.964 19 K CB -0.315 32.118 32.500 -0.112 0.000 0.787 19 K HN 0.050 8.117 8.250 -0.305 0.000 0.488 20 D N -3.126 117.271 120.400 -0.005 0.000 2.599 20 D HA 0.260 4.917 4.640 0.028 0.000 0.249 20 D C 0.062 176.419 176.300 0.095 0.000 1.313 20 D CA -1.195 52.834 54.000 0.049 0.000 0.815 20 D CB 0.127 40.961 40.800 0.056 0.000 1.077 20 D HN -0.246 8.011 8.370 0.004 0.115 0.492 21 T N 1.647 116.260 114.554 0.099 0.000 2.465 21 T HA -0.299 4.108 4.350 0.094 0.000 0.186 21 T C 0.622 175.352 174.700 0.050 0.000 1.697 21 T CA 2.718 64.866 62.100 0.079 0.000 1.375 21 T CB 0.219 69.121 68.868 0.057 0.000 0.888 21 T HN 0.159 8.299 8.240 0.091 0.154 0.367 22 V N -3.072 116.862 119.914 0.035 0.000 5.720 22 V HA 0.031 4.169 4.120 0.029 0.000 0.105 22 V C -0.907 175.200 176.094 0.022 0.000 1.146 22 V CA 1.185 63.501 62.300 0.027 0.000 0.767 22 V CB 0.672 32.508 31.823 0.021 0.000 0.958 22 V HN 0.108 8.317 8.190 0.032 0.000 0.697 23 N N 0.364 119.074 118.700 0.016 0.000 2.305 23 N HA 0.162 4.912 4.740 0.017 0.000 0.248 23 N C -0.410 175.104 175.510 0.006 0.000 1.290 23 N CA -0.064 52.993 53.050 0.013 0.000 0.873 23 N CB 0.639 39.132 38.487 0.010 0.000 1.261 23 N HN -0.147 8.242 8.380 0.015 0.000 0.504 24 c N 2.443 121.046 118.600 0.004 0.000 2.865 24 c HA 0.129 4.692 4.570 -0.011 0.000 0.545 24 c C -0.284 173.791 174.090 -0.024 0.000 1.154 24 c CA -1.118 55.206 56.329 -0.008 0.000 1.375 24 c CB -2.712 39.796 42.510 -0.003 0.000 1.627 24 c HN 0.052 8.289 8.230 0.011 0.000 0.623 25 R N 2.517 123.002 120.500 -0.025 0.000 3.033 25 R HA -0.362 3.966 4.340 -0.020 0.000 0.215 25 R C -1.285 174.947 176.300 -0.113 0.000 0.815 25 R CA 0.976 57.045 56.100 -0.051 0.000 1.002 25 R CB 0.533 30.799 30.300 -0.056 0.000 0.962 25 R HN -0.313 7.884 8.270 -0.013 0.065 0.382 26 E N 2.599 122.703 120.200 -0.160 0.000 2.242 26 E HA 0.725 5.228 4.350 -0.177 -0.259 0.275 26 E C 0.068 176.317 176.600 -0.585 0.000 1.002 26 E CA -2.068 54.187 56.400 -0.241 0.000 0.841 26 E CB 2.321 31.956 29.700 -0.109 0.000 1.109 26 E HN 0.025 8.324 8.360 -0.102 0.000 0.394 27 I N 4.347 124.641 120.570 -0.459 0.000 2.276 27 I HA 0.080 3.765 4.170 -0.809 0.000 0.290 27 I C -0.160 175.709 176.117 -0.414 0.000 1.109 27 I CA -1.260 59.716 61.300 -0.539 0.000 1.229 27 I CB -0.016 37.822 38.000 -0.271 0.000 1.452 27 I HN 0.095 8.016 8.210 -0.281 0.121 0.497 28 F N 6.686 126.627 119.950 -0.015 0.000 2.729 28 F HA -0.098 4.420 4.527 -0.015 0.000 0.299 28 F C -0.500 175.291 175.800 -0.015 0.000 1.292 28 F CA 1.368 59.360 58.000 -0.014 0.000 1.450 28 F CB -1.951 37.043 39.000 -0.011 0.000 1.109 28 F HN 0.480 7.485 8.300 -2.159 0.000 0.561 29 L N -4.233 117.005 121.223 0.024 0.000 2.815 29 L HA 0.165 4.539 4.340 0.057 0.000 0.241 29 L C -0.701 176.156 176.870 -0.022 0.000 1.047 29 L CA -0.348 54.505 54.840 0.022 0.000 0.939 29 L CB 2.149 44.216 42.059 0.015 0.000 1.490 29 L HN -0.278 7.693 8.230 -0.092 0.203 0.510 30 A N -0.199 122.582 122.820 -0.065 0.000 2.301 30 A HA 0.249 4.581 4.320 -0.073 -0.056 0.312 30 A C -2.060 175.471 177.584 -0.089 0.000 1.182 30 A CA -1.177 50.809 52.037 -0.084 0.000 0.826 30 A CB 1.792 20.729 19.000 -0.105 0.000 1.134 30 A HN -0.660 7.339 8.150 -0.095 0.095 0.501 31 D N 1.762 122.100 120.400 -0.104 0.000 2.440 31 D HA 0.272 4.870 4.640 -0.069 0.000 0.258 31 D C -1.088 175.109 176.300 -0.172 0.000 1.092 31 D CA -0.707 53.232 54.000 -0.102 0.000 1.016 31 D CB 2.461 43.220 40.800 -0.069 0.000 1.141 31 D HN -0.172 8.004 8.370 -0.115 0.126 0.552 32 c N -2.576 115.949 118.600 -0.125 0.000 1.860 32 c HA 0.406 4.856 4.570 -0.199 0.000 0.305 32 c C -0.547 173.468 174.090 -0.124 0.000 2.992 32 c CA -1.469 54.780 56.329 -0.132 0.000 1.874 32 c CB 2.247 44.741 42.510 -0.027 0.000 2.420 32 c HN 0.460 8.650 8.230 -0.067 0.000 0.313 33 Y N -4.356 115.938 120.300 -0.010 0.000 2.710 33 Y HA 0.102 4.641 4.550 -0.017 0.000 0.278 33 Y C 0.302 176.196 175.900 -0.010 0.000 1.014 33 Y CA -0.207 57.885 58.100 -0.014 0.000 1.227 33 Y CB 1.427 39.877 38.460 -0.016 0.000 1.408 33 Y HN 0.323 8.674 8.280 0.119 0.000 0.580 34 N N -0.984 117.808 118.700 0.154 0.000 2.415 34 N HA -0.061 4.725 4.740 0.077 0.000 0.176 34 N C 0.264 175.810 175.510 0.060 0.000 1.042 34 N CA 1.420 54.523 53.050 0.089 0.000 0.902 34 N CB 1.145 39.680 38.487 0.080 0.000 0.986 34 N HN 0.034 8.495 8.380 0.135 0.000 0.447 35 D N -3.938 116.497 120.400 0.059 0.000 2.078 35 D HA -0.196 4.467 4.640 0.038 0.000 0.169 35 D C 0.177 176.482 176.300 0.008 0.000 1.364 35 D CA 1.790 55.810 54.000 0.034 0.000 1.286 35 D CB -1.453 39.364 40.800 0.029 0.000 1.274 35 D HN 0.282 8.662 8.370 0.074 0.034 0.522 36 G N -2.449 106.352 108.800 0.002 0.000 3.062 36 G HA2 0.070 3.993 3.960 -0.061 0.000 0.228 36 G HA3 0.070 4.002 3.960 -0.047 0.000 0.228 36 G C -1.715 173.133 174.900 -0.087 0.000 1.094 36 G CA 0.011 45.081 45.100 -0.049 0.000 0.782 36 G HN 0.070 8.253 8.290 0.024 0.121 0.541 37 Q N -2.051 117.739 119.800 -0.016 0.000 2.241 37 Q HA 0.544 4.914 4.340 -0.028 -0.048 0.262 37 Q C -1.097 174.893 176.000 -0.017 0.000 1.014 37 Q CA -0.939 54.864 55.803 -0.000 0.000 0.885 37 Q CB 3.269 32.042 28.738 0.058 0.000 1.311 37 Q HN -0.641 7.636 8.270 0.012 0.000 0.461 38 K N -3.153 117.236 120.400 -0.018 0.000 2.349 38 K HA 0.372 4.669 4.320 -0.037 0.000 0.243 38 K C -1.647 174.924 176.600 -0.049 0.000 1.058 38 K CA -2.288 53.979 56.287 -0.034 0.000 0.871 38 K CB 2.356 34.838 32.500 -0.030 0.000 1.337 38 K HN 0.051 8.300 8.250 -0.002 0.000 0.469 39 c N -0.015 118.539 118.600 -0.077 0.000 2.466 39 c HA 0.918 5.699 4.570 -0.086 -0.263 0.379 39 c C -0.739 173.285 174.090 -0.110 0.000 1.251 39 c CA -0.183 56.086 56.329 -0.099 0.000 2.263 39 c CB 0.152 42.587 42.510 -0.125 0.000 2.511 39 c HN 0.426 8.608 8.230 -0.079 0.000 0.573 40 c N 5.643 124.185 118.600 -0.096 0.000 2.797 40 c HA 0.890 5.621 4.570 -0.117 -0.231 0.306 40 c C 0.134 174.172 174.090 -0.087 0.000 1.207 40 c CA -1.729 54.546 56.329 -0.091 0.000 1.507 40 c CB 3.713 46.191 42.510 -0.053 0.000 2.028 40 c HN 0.564 8.742 8.230 -0.085 0.000 0.475 41 R N 7.241 127.688 120.500 -0.088 0.000 4.886 41 R HA -0.137 4.156 4.340 -0.078 0.000 0.181 41 R C -0.301 175.970 176.300 -0.048 0.000 1.989 41 R CA 0.427 56.485 56.100 -0.071 0.000 1.623 41 R CB -1.966 28.294 30.300 -0.067 0.000 1.383 41 R HN 0.055 8.269 8.270 -0.094 0.000 0.847 42 K N 0.000 120.373 120.400 -0.045 0.000 2.780 42 K HA 0.000 4.301 4.320 -0.031 0.000 0.191 42 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 42 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 42 K HN 0.000 8.132 8.250 -0.053 0.086 0.543