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 3mqk_1_B DATA FIRST_RESID 4 DATA SEQUENCE RIRKcPKcGR YTLKEVcPVc GEKTKVAHPP RFSPEDPYGE YRRRWKREVL DATA SEQUENCE GI 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.355 176.300 0.092 0.000 0.893 4 R CA 0.000 56.128 56.100 0.047 0.000 0.921 4 R CB 0.000 30.315 30.300 0.025 0.000 0.687 5 I N 4.111 124.774 120.570 0.156 0.000 2.436 5 I HA 0.227 4.399 4.170 0.004 0.000 0.289 5 I C 0.843 177.079 176.117 0.198 0.000 1.083 5 I CA 0.081 61.497 61.300 0.193 0.000 1.372 5 I CB 0.397 38.540 38.000 0.238 0.000 1.408 5 I HN 0.129 nan 8.210 nan 0.000 0.516 6 R N 5.706 126.290 120.500 0.142 0.000 2.643 6 R HA 0.614 4.956 4.340 0.004 0.000 0.272 6 R C -0.495 175.813 176.300 0.014 0.000 0.995 6 R CA -1.009 55.140 56.100 0.081 0.000 1.032 6 R CB 1.851 32.178 30.300 0.046 0.000 1.126 6 R HN 0.474 nan 8.270 nan 0.000 0.505 7 K N 0.599 120.947 120.400 -0.086 0.000 2.375 7 K HA 0.293 4.615 4.320 0.004 0.000 0.249 7 K C -1.330 175.167 176.600 -0.172 0.000 0.942 7 K CA -0.656 55.464 56.287 -0.279 0.000 0.806 7 K CB 1.991 34.259 32.500 -0.387 0.000 1.227 7 K HN 0.697 nan 8.250 nan 0.000 0.430 8 c N 5.754 124.241 118.600 -0.189 0.000 2.239 8 c HA 0.509 5.081 4.570 0.004 0.000 0.325 8 c C -1.554 172.476 174.090 -0.101 0.000 1.231 8 c CA -2.160 54.105 56.329 -0.108 0.000 1.652 8 c CB 0.265 42.727 42.510 -0.079 0.000 2.284 8 c HN 0.712 nan 8.230 nan 0.000 0.499 9 P HA -0.090 nan 4.420 nan 0.000 0.221 9 P C 1.230 178.505 177.300 -0.042 0.000 1.145 9 P CA 1.225 64.293 63.100 -0.052 0.000 0.795 9 P CB 0.207 31.888 31.700 -0.033 0.000 0.775 10 K N -0.292 120.085 120.400 -0.039 0.000 2.157 10 K HA -0.008 4.314 4.320 0.004 0.000 0.207 10 K C 1.852 178.434 176.600 -0.030 0.000 1.030 10 K CA 1.283 57.553 56.287 -0.028 0.000 0.965 10 K CB -1.074 31.414 32.500 -0.021 0.000 0.877 10 K HN 0.145 nan 8.250 nan 0.000 0.460 11 c N -0.901 117.679 118.600 -0.034 0.000 2.468 11 c HA 0.458 5.030 4.570 0.004 0.000 0.277 11 c C 1.864 175.931 174.090 -0.039 0.000 1.400 11 c CA -0.001 56.311 56.329 -0.028 0.000 1.770 11 c CB -0.824 41.673 42.510 -0.022 0.000 1.905 11 c HN 0.664 nan 8.230 nan 0.000 0.519 12 G N 1.140 109.897 108.800 -0.072 0.000 2.320 12 G HA2 -0.347 3.615 3.960 0.004 0.000 0.242 12 G HA3 -0.347 3.615 3.960 0.004 0.000 0.242 12 G C 0.442 175.239 174.900 -0.173 0.000 1.033 12 G CA 0.485 45.519 45.100 -0.110 0.000 0.620 12 G HN 0.920 nan 8.290 nan 0.000 0.517 13 R N 0.603 121.050 120.500 -0.088 0.000 2.587 13 R HA 0.280 4.622 4.340 0.004 0.000 0.268 13 R C -0.494 175.737 176.300 -0.115 0.000 0.978 13 R CA 0.142 56.219 56.100 -0.039 0.000 1.097 13 R CB -0.275 30.024 30.300 -0.001 0.000 0.917 13 R HN 0.330 nan 8.270 nan 0.000 0.414 14 Y N 2.690 122.991 120.300 0.002 0.000 2.308 14 Y HA 0.443 4.994 4.550 0.001 0.000 0.329 14 Y C 0.728 176.633 175.900 0.008 0.000 1.111 14 Y CA 0.516 58.619 58.100 0.004 0.000 1.179 14 Y CB 2.051 40.511 38.460 0.000 0.000 1.201 14 Y HN 0.817 nan 8.280 nan 0.000 0.483 15 T N 2.499 117.143 114.554 0.149 0.000 2.802 15 T HA 0.252 4.604 4.350 0.004 0.000 0.311 15 T C -0.500 174.252 174.700 0.087 0.000 1.405 15 T CA -0.537 61.620 62.100 0.096 0.000 1.016 15 T CB 1.020 69.917 68.868 0.049 0.000 1.352 15 T HN 0.444 nan 8.240 nan 0.000 0.498 16 L N 1.290 122.552 121.223 0.065 0.000 2.513 16 L HA 0.528 4.870 4.340 0.004 0.000 0.222 16 L C 0.605 177.499 176.870 0.040 0.000 1.096 16 L CA 1.027 55.900 54.840 0.056 0.000 0.857 16 L CB -0.326 41.760 42.059 0.046 0.000 1.026 16 L HN 0.441 nan 8.230 nan 0.000 0.469 17 K N -0.371 120.049 120.400 0.033 0.000 2.098 17 K HA 0.198 4.520 4.320 0.004 0.000 0.244 17 K C 1.135 177.746 176.600 0.017 0.000 1.014 17 K CA -0.135 56.166 56.287 0.022 0.000 0.917 17 K CB 0.424 32.935 32.500 0.018 0.000 1.072 17 K HN -0.124 nan 8.250 nan 0.000 0.477 18 E N 0.019 120.226 120.200 0.012 0.000 2.478 18 E HA 0.046 4.399 4.350 0.004 0.000 0.194 18 E C -0.418 176.184 176.600 0.003 0.000 1.045 18 E CA 0.328 56.733 56.400 0.008 0.000 0.868 18 E CB 0.347 30.051 29.700 0.007 0.000 0.885 18 E HN 0.157 nan 8.360 nan 0.000 0.505 19 V N 1.302 121.218 119.914 0.003 0.000 2.488 19 V HA 0.087 4.209 4.120 0.004 0.000 0.293 19 V C 0.134 176.227 176.094 -0.002 0.000 1.027 19 V CA -1.278 61.021 62.300 -0.001 0.000 0.862 19 V CB 1.386 33.209 31.823 -0.000 0.000 1.008 19 V HN 0.140 nan 8.190 nan 0.000 0.428 20 c N 8.558 127.154 118.600 -0.008 0.000 2.067 20 c HA 0.050 4.622 4.570 0.004 0.000 0.408 20 c C -0.672 173.416 174.090 -0.003 0.000 1.539 20 c CA 0.024 56.347 56.329 -0.010 0.000 1.434 20 c CB -0.215 42.285 42.510 -0.018 0.000 2.621 20 c HN 0.792 nan 8.230 nan 0.000 0.610 21 P HA 0.095 nan 4.420 nan 0.000 0.255 21 P C 0.662 177.964 177.300 0.004 0.000 1.357 21 P CA 0.685 63.788 63.100 0.005 0.000 0.839 21 P CB 0.122 31.828 31.700 0.010 0.000 1.356 22 V N -2.133 117.781 119.914 0.001 0.000 3.359 22 V HA 0.016 4.139 4.120 0.004 0.000 0.270 22 V C 1.358 177.450 176.094 -0.004 0.000 1.583 22 V CA 0.683 62.983 62.300 0.000 0.000 1.019 22 V CB 0.467 32.291 31.823 0.003 0.000 0.831 22 V HN 0.288 nan 8.190 nan 0.000 0.426 23 c N -1.218 117.378 118.600 -0.007 0.000 3.657 23 c HA 0.688 5.260 4.570 0.004 0.000 0.291 23 c C 1.940 176.025 174.090 -0.009 0.000 1.572 23 c CA -0.023 56.301 56.329 -0.009 0.000 1.818 23 c CB 0.117 42.618 42.510 -0.014 0.000 2.903 23 c HN 0.866 nan 8.230 nan 0.000 0.632 24 G N 1.439 110.235 108.800 -0.007 0.000 2.270 24 G HA2 -0.235 3.727 3.960 0.004 0.000 0.268 24 G HA3 -0.235 3.727 3.960 0.004 0.000 0.268 24 G C -0.025 174.871 174.900 -0.008 0.000 0.982 24 G CA 1.032 46.129 45.100 -0.006 0.000 0.628 24 G HN 0.718 nan 8.290 nan 0.000 0.544 25 E N 0.594 120.788 120.200 -0.011 0.000 2.374 25 E HA 0.334 4.687 4.350 0.004 0.000 0.260 25 E C 0.556 177.149 176.600 -0.012 0.000 1.101 25 E CA -0.490 55.903 56.400 -0.012 0.000 0.907 25 E CB 0.873 30.563 29.700 -0.016 0.000 1.014 25 E HN 0.467 nan 8.360 nan 0.000 0.427 26 K N 0.900 121.294 120.400 -0.011 0.000 2.326 26 K HA 0.067 4.390 4.320 0.004 0.000 0.275 26 K C -0.301 176.291 176.600 -0.013 0.000 1.018 26 K CA -0.109 56.173 56.287 -0.009 0.000 0.962 26 K CB 0.479 32.975 32.500 -0.007 0.000 0.953 26 K HN 0.535 nan 8.250 nan 0.000 0.475 27 T N 1.169 115.716 114.554 -0.011 0.000 2.929 27 T HA 0.401 4.754 4.350 0.004 0.000 0.284 27 T C -0.478 174.219 174.700 -0.006 0.000 1.014 27 T CA -0.978 61.113 62.100 -0.016 0.000 1.051 27 T CB 1.176 70.034 68.868 -0.018 0.000 1.028 27 T HN 0.670 nan 8.240 nan 0.000 0.485 28 K N 0.586 120.981 120.400 -0.008 0.000 2.258 28 K HA 0.686 5.008 4.320 0.004 0.000 0.236 28 K C -0.011 176.604 176.600 0.024 0.000 1.008 28 K CA -1.167 55.125 56.287 0.009 0.000 0.869 28 K CB 1.358 33.863 32.500 0.009 0.000 1.171 28 K HN 0.567 nan 8.250 nan 0.000 0.447 29 V N -1.408 118.537 119.914 0.052 0.000 2.763 29 V HA 0.129 4.251 4.120 0.004 0.000 0.306 29 V C 1.341 177.506 176.094 0.119 0.000 1.059 29 V CA 0.388 62.748 62.300 0.100 0.000 1.138 29 V CB 0.471 32.360 31.823 0.109 0.000 0.940 29 V HN 0.994 nan 8.190 nan 0.000 0.489 30 A N 2.624 125.551 122.820 0.179 0.000 1.897 30 A HA 0.030 4.352 4.320 0.004 0.000 0.215 30 A C 1.036 178.667 177.584 0.079 0.000 1.181 30 A CA 0.746 52.851 52.037 0.114 0.000 0.620 30 A CB -0.993 18.127 19.000 0.201 0.000 0.821 30 A HN 1.027 nan 8.150 nan 0.000 0.443 31 H N 0.833 119.950 119.070 0.078 0.000 2.972 31 H HA 0.323 4.880 4.556 0.003 0.000 0.343 31 H C -1.972 173.388 175.328 0.053 0.000 1.054 31 H CA -0.890 55.196 56.048 0.064 0.000 1.412 31 H CB -0.255 29.541 29.762 0.057 0.000 1.385 31 H HN 0.313 nan 8.280 nan 0.000 0.600 32 P HA 0.183 nan 4.420 nan 0.000 0.286 32 P C -2.307 175.068 177.300 0.124 0.000 1.293 32 P CA -1.236 61.927 63.100 0.104 0.000 0.770 32 P CB -0.134 31.608 31.700 0.070 0.000 1.206 33 P HA 0.305 nan 4.420 nan 0.000 0.284 33 P C -0.270 177.114 177.300 0.140 0.000 1.258 33 P CA -0.562 62.609 63.100 0.119 0.000 0.824 33 P CB 0.551 32.324 31.700 0.122 0.000 1.038 34 R N 0.919 121.497 120.500 0.130 0.000 2.817 34 R HA 0.154 4.496 4.340 0.004 0.000 0.264 34 R C -0.450 175.982 176.300 0.220 0.000 1.009 34 R CA 0.486 56.672 56.100 0.143 0.000 1.133 34 R CB -0.307 30.050 30.300 0.095 0.000 1.013 34 R HN 0.523 nan 8.270 nan 0.000 0.453 35 F N 0.008 119.980 119.950 0.037 0.000 2.579 35 F HA 0.216 4.745 4.527 0.004 0.000 0.325 35 F C -0.645 175.167 175.800 0.021 0.000 1.162 35 F CA -0.473 57.545 58.000 0.030 0.000 0.946 35 F CB 1.481 40.495 39.000 0.023 0.000 1.211 35 F HN 0.342 nan 8.300 nan 0.000 0.447 36 S N 8.174 123.565 115.700 -0.516 0.000 2.481 36 S HA 0.180 4.653 4.470 0.004 0.000 0.276 36 S C -1.861 172.277 174.600 -0.770 0.000 1.247 36 S CA -0.795 57.131 58.200 -0.457 0.000 1.053 36 S CB 1.050 64.055 63.200 -0.324 0.000 0.925 36 S HN 0.516 nan 8.310 nan 0.000 0.491 37 P HA -0.039 nan 4.420 nan 0.000 0.221 37 P C 0.482 177.682 177.300 -0.167 0.000 1.150 37 P CA 0.826 63.824 63.100 -0.170 0.000 0.800 37 P CB 0.146 31.839 31.700 -0.012 0.000 0.787 38 E N -1.375 118.702 120.200 -0.205 0.000 2.474 38 E HA 0.016 4.368 4.350 0.004 0.000 0.194 38 E C 0.141 176.607 176.600 -0.223 0.000 1.041 38 E CA 0.059 56.361 56.400 -0.164 0.000 0.874 38 E CB -0.896 28.720 29.700 -0.140 0.000 0.914 38 E HN 0.020 nan 8.360 nan 0.000 0.498 39 D N 0.193 120.375 120.400 -0.364 0.000 2.904 39 D HA -0.132 4.511 4.640 0.004 0.000 0.231 39 D C -1.759 174.379 176.300 -0.270 0.000 1.185 39 D CA 0.285 54.062 54.000 -0.372 0.000 0.783 39 D CB -0.200 40.440 40.800 -0.266 0.000 0.961 39 D HN 0.093 nan 8.370 nan 0.000 0.409 40 P HA -0.163 nan 4.420 nan 0.000 0.216 40 P C 0.532 177.448 177.300 -0.641 0.000 1.154 40 P CA 1.503 64.215 63.100 -0.646 0.000 0.865 40 P CB -0.032 31.027 31.700 -1.067 0.000 0.789 41 Y N -2.186 118.118 120.300 0.007 0.000 2.669 41 Y HA 0.444 4.996 4.550 0.004 0.000 0.302 41 Y C 1.953 177.924 175.900 0.118 0.000 1.000 41 Y CA -0.592 57.559 58.100 0.085 0.000 1.222 41 Y CB -0.025 38.514 38.460 0.131 0.000 1.209 41 Y HN -0.121 nan 8.280 nan 0.000 0.571 42 G N 0.194 109.068 108.800 0.124 0.000 2.404 42 G HA2 -0.213 3.749 3.960 0.004 0.000 0.214 42 G HA3 -0.213 3.749 3.960 0.004 0.000 0.214 42 G C 1.334 176.288 174.900 0.090 0.000 1.189 42 G CA 0.590 45.745 45.100 0.091 0.000 0.789 42 G HN 0.328 nan 8.290 nan 0.000 0.533 43 E N -0.723 119.536 120.200 0.100 0.000 2.265 43 E HA -0.106 4.246 4.350 0.004 0.000 0.196 43 E C 1.847 178.539 176.600 0.153 0.000 0.996 43 E CA 0.456 56.912 56.400 0.093 0.000 0.832 43 E CB -0.254 29.497 29.700 0.084 0.000 0.756 43 E HN 0.523 nan 8.360 nan 0.000 0.491 44 Y N 0.631 120.975 120.300 0.074 0.000 2.153 44 Y HA -0.051 4.501 4.550 0.004 0.000 0.289 44 Y C 2.284 178.216 175.900 0.054 0.000 1.127 44 Y CA 1.855 60.010 58.100 0.092 0.000 1.131 44 Y CB -0.305 38.241 38.460 0.143 0.000 0.995 44 Y HN -0.097 nan 8.280 nan 0.000 0.505 45 R N 0.244 120.723 120.500 -0.035 0.000 2.105 45 R HA -0.186 4.156 4.340 0.004 0.000 0.239 45 R C 2.337 178.346 176.300 -0.486 0.000 1.135 45 R CA 1.658 57.582 56.100 -0.292 0.000 0.967 45 R CB -0.217 30.014 30.300 -0.116 0.000 0.861 45 R HN 0.304 nan 8.270 nan 0.000 0.442 46 R N -0.367 119.990 120.500 -0.239 0.000 2.148 46 R HA -0.039 4.303 4.340 0.004 0.000 0.227 46 R C 2.405 178.590 176.300 -0.192 0.000 1.103 46 R CA 1.060 57.030 56.100 -0.216 0.000 0.983 46 R CB -0.080 30.166 30.300 -0.091 0.000 0.874 46 R HN 0.196 nan 8.270 nan 0.000 0.451 47 R N 0.247 120.668 120.500 -0.131 0.000 2.066 47 R HA -0.145 4.197 4.340 0.004 0.000 0.232 47 R C 2.113 178.406 176.300 -0.011 0.000 1.131 47 R CA 1.784 57.862 56.100 -0.037 0.000 0.955 47 R CB -0.207 30.120 30.300 0.045 0.000 0.851 47 R HN 0.482 nan 8.270 nan 0.000 0.432 48 W N 0.718 121.944 121.300 -0.123 0.000 2.658 48 W HA -0.002 4.660 4.660 0.003 0.000 0.263 48 W C 1.192 177.669 176.519 -0.070 0.000 1.274 48 W CA 0.080 57.359 57.345 -0.109 0.000 1.343 48 W CB -0.181 29.181 29.460 -0.163 0.000 1.106 48 W HN -0.033 nan 8.180 nan 0.000 0.615 49 K N 1.363 121.383 120.400 -0.634 0.000 2.057 49 K HA -0.132 4.190 4.320 0.004 0.000 0.207 49 K C 2.359 178.854 176.600 -0.176 0.000 1.049 49 K CA 1.718 57.630 56.287 -0.625 0.000 0.931 49 K CB -0.187 31.913 32.500 -0.667 0.000 0.714 49 K HN -0.022 nan 8.250 nan 0.000 0.440 50 R N 0.047 120.477 120.500 -0.116 0.000 2.159 50 R HA -0.140 4.202 4.340 0.004 0.000 0.237 50 R C 1.456 177.766 176.300 0.017 0.000 1.131 50 R CA 1.319 57.395 56.100 -0.040 0.000 0.982 50 R CB -0.006 30.277 30.300 -0.028 0.000 0.868 50 R HN 0.105 nan 8.270 nan 0.000 0.453 51 E N -0.066 120.177 120.200 0.070 0.000 2.463 51 E HA -0.031 4.322 4.350 0.004 0.000 0.193 51 E C 0.975 177.648 176.600 0.121 0.000 1.041 51 E CA 0.090 56.547 56.400 0.094 0.000 0.879 51 E CB 0.731 30.495 29.700 0.107 0.000 0.997 51 E HN 0.227 nan 8.360 nan 0.000 0.478 52 V N -2.483 117.520 119.914 0.149 0.000 3.477 52 V HA 0.296 4.419 4.120 0.004 0.000 0.297 52 V C 1.060 177.208 176.094 0.089 0.000 1.433 52 V CA 0.089 62.482 62.300 0.154 0.000 1.052 52 V CB -0.107 31.895 31.823 0.298 0.000 0.895 52 V HN 0.154 nan 8.190 nan 0.000 0.438 53 L N 1.202 122.457 121.223 0.052 0.000 2.731 53 L HA 0.688 5.030 4.340 0.004 0.000 0.240 53 L C 1.670 178.552 176.870 0.019 0.000 1.120 53 L CA 0.657 55.512 54.840 0.025 0.000 0.913 53 L CB 0.338 42.397 42.059 -0.000 0.000 1.213 53 L HN 0.497 nan 8.230 nan 0.000 0.515 54 G N 1.359 110.174 108.800 0.025 0.000 2.165 54 G HA2 -0.208 3.754 3.960 0.004 0.000 0.226 54 G HA3 -0.208 3.754 3.960 0.004 0.000 0.226 54 G C 0.081 174.989 174.900 0.012 0.000 1.035 54 G CA 0.001 45.112 45.100 0.020 0.000 0.744 54 G HN 0.237 nan 8.290 nan 0.000 0.501 55 I N 0.000 120.576 120.570 0.009 0.000 2.984 55 I HA 0.000 4.172 4.170 0.004 0.000 0.288 55 I CA 0.000 61.301 61.300 0.002 0.000 1.566 55 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 55 I HN 0.000 nan 8.210 nan 0.000 0.494