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 2ysc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGLP PGWRKIHDAA GTYYWHVPSG STQWQRPTW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 S N 1.895 117.586 115.700 -0.015 0.000 2.351 2 S HA -0.208 4.256 4.470 -0.011 0.000 0.220 2 S C 1.630 176.223 174.600 -0.012 0.000 1.035 2 S CA 2.253 60.446 58.200 -0.012 0.000 1.031 2 S CB 0.353 63.547 63.200 -0.009 0.000 0.928 2 S HN 0.159 8.460 8.310 -0.015 0.000 0.433 3 S N 0.167 115.860 115.700 -0.012 0.000 2.353 3 S HA -0.092 4.372 4.470 -0.011 0.000 0.222 3 S C 0.481 175.072 174.600 -0.015 0.000 1.035 3 S CA 0.813 59.006 58.200 -0.013 0.000 1.025 3 S CB 0.231 63.423 63.200 -0.013 0.000 0.902 3 S HN -0.140 8.163 8.310 -0.012 0.000 0.440 4 G N 0.165 108.954 108.800 -0.019 0.000 2.574 4 G HA2 0.211 4.158 3.960 -0.021 0.000 0.306 4 G HA3 0.211 4.155 3.960 -0.026 0.000 0.306 4 G C -0.747 174.139 174.900 -0.024 0.000 1.334 4 G CA -0.729 44.357 45.100 -0.023 0.000 0.954 4 G HN -0.386 7.892 8.290 -0.019 0.000 0.500 5 S N 3.725 119.411 115.700 -0.022 0.000 2.355 5 S HA -0.253 4.311 4.470 -0.020 -0.106 0.222 5 S C 0.297 174.881 174.600 -0.026 0.000 1.031 5 S CA 1.379 59.567 58.200 -0.021 0.000 0.993 5 S CB 0.233 63.424 63.200 -0.015 0.000 0.859 5 S HN 0.294 8.592 8.310 -0.020 0.000 0.453 6 S N 1.920 117.601 115.700 -0.030 0.000 2.931 6 S HA -0.127 4.324 4.470 -0.032 0.000 0.342 6 S C -0.549 174.022 174.600 -0.049 0.000 1.220 6 S CA 1.838 60.014 58.200 -0.040 0.000 1.045 6 S CB 0.067 63.236 63.200 -0.050 0.000 0.758 6 S HN -0.131 8.162 8.310 -0.028 0.000 0.508 7 G N 3.108 111.884 108.800 -0.041 0.000 2.169 7 G HA2 -0.030 3.888 3.960 -0.070 0.000 0.286 7 G HA3 -0.030 3.909 3.960 -0.033 0.000 0.286 7 G C -2.072 172.838 174.900 0.017 0.000 1.742 7 G CA -0.295 44.785 45.100 -0.033 0.000 0.904 7 G HN -0.334 7.939 8.290 -0.028 0.000 0.735 8 G N -0.414 108.449 108.800 0.105 0.000 3.222 8 G HA2 0.534 4.535 3.960 0.068 0.000 0.263 8 G HA3 0.534 4.620 3.960 0.210 0.000 0.263 8 G C -2.040 173.024 174.900 0.273 0.000 1.312 8 G CA -1.003 44.200 45.100 0.172 0.000 0.934 8 G HN -0.039 8.313 8.290 0.105 0.000 0.577 9 L N -0.904 120.415 121.223 0.160 0.000 2.334 9 L HA 0.364 4.599 4.340 -0.174 0.000 0.276 9 L C -1.779 174.996 176.870 -0.159 0.000 1.014 9 L CA -2.730 52.059 54.840 -0.085 0.000 0.815 9 L CB 1.182 43.087 42.059 -0.258 0.000 1.268 9 L HN -0.052 8.266 8.230 0.146 0.000 0.428 10 P HA 0.203 3.701 4.420 -1.537 0.000 0.273 10 P C -2.030 175.113 177.300 -0.263 0.000 1.250 10 P CA -1.899 60.637 63.100 -0.940 0.000 0.793 10 P CB -0.821 30.286 31.700 -0.990 0.000 1.011 11 P HA -0.123 4.255 4.420 -0.070 0.000 0.269 11 P C -0.329 176.905 177.300 -0.111 0.000 1.252 11 P CA 0.703 63.731 63.100 -0.120 0.000 0.780 11 P CB -0.899 30.736 31.700 -0.108 0.000 0.829 12 G N 1.908 110.647 108.800 -0.103 0.000 2.977 12 G HA2 -0.108 3.695 3.960 -0.261 0.000 0.211 12 G HA3 -0.108 3.681 3.960 -0.285 0.000 0.211 12 G C -0.715 174.040 174.900 -0.241 0.000 0.994 12 G CA -0.112 44.857 45.100 -0.217 0.000 0.795 12 G HN -0.103 8.152 8.290 -0.058 0.000 0.518 13 W N 0.194 121.433 121.300 -0.101 0.000 2.093 13 W HA 0.083 4.795 4.660 -0.202 -0.173 0.352 13 W C 0.176 176.549 176.519 -0.243 0.000 1.294 13 W CA 0.841 58.068 57.345 -0.197 0.000 1.290 13 W CB 1.059 30.392 29.460 -0.211 0.000 1.149 13 W HN -0.791 7.436 8.180 0.078 0.000 0.606 14 R N -0.253 120.314 120.500 0.113 0.000 2.508 14 R HA 0.283 4.609 4.340 -0.024 0.000 0.283 14 R C -2.065 174.205 176.300 -0.049 0.000 1.120 14 R CA -0.697 55.394 56.100 -0.014 0.000 0.958 14 R CB 3.620 33.848 30.300 -0.119 0.000 1.215 14 R HN -0.023 8.453 8.270 0.343 0.000 0.427 15 K N 6.690 126.956 120.400 -0.223 0.000 2.284 15 K HA 0.021 3.838 4.320 -0.839 0.000 0.287 15 K C -1.097 175.151 176.600 -0.586 0.000 1.081 15 K CA 0.149 56.085 56.287 -0.585 0.000 0.910 15 K CB 0.215 32.357 32.500 -0.598 0.000 1.088 15 K HN 0.262 8.427 8.250 -0.142 0.000 0.478 16 I N 5.122 125.253 120.570 -0.732 0.000 2.577 16 I HA 0.204 4.113 4.170 -0.435 0.000 0.305 16 I C -0.931 174.701 176.117 -0.808 0.000 0.986 16 I CA -1.933 58.962 61.300 -0.675 0.000 1.189 16 I CB 1.690 39.260 38.000 -0.717 0.000 1.355 16 I HN -0.245 7.468 8.210 -0.828 0.000 0.476 17 H N 1.900 120.829 119.070 -0.235 0.000 2.860 17 H HA 0.326 4.794 4.556 -0.146 0.000 0.312 17 H C -1.479 173.813 175.328 -0.059 0.000 0.995 17 H CA -0.684 55.283 56.048 -0.134 0.000 1.311 17 H CB 2.330 32.041 29.762 -0.085 0.000 1.478 17 H HN 0.102 8.271 8.280 -0.184 0.000 0.508 18 D N 4.345 124.804 120.400 0.099 0.000 2.350 18 D HA 0.236 4.933 4.640 0.094 0.000 0.238 18 D C 0.582 176.958 176.300 0.127 0.000 0.989 18 D CA -1.593 52.478 54.000 0.118 0.000 0.921 18 D CB 2.240 43.141 40.800 0.169 0.000 1.297 18 D HN 0.150 8.574 8.370 0.091 0.000 0.490 19 A N 2.198 125.078 122.820 0.100 0.000 1.986 19 A HA -0.186 4.180 4.320 0.075 0.000 0.220 19 A C 0.921 178.572 177.584 0.110 0.000 1.171 19 A CA 2.623 54.712 52.037 0.087 0.000 0.640 19 A CB -0.170 18.870 19.000 0.065 0.000 0.811 19 A HN 0.429 8.632 8.150 0.088 0.000 0.451 20 A N -3.161 119.745 122.820 0.143 0.000 1.898 20 A HA -0.110 4.296 4.320 0.142 0.000 0.216 20 A C 0.433 178.157 177.584 0.234 0.000 1.181 20 A CA 1.049 53.195 52.037 0.181 0.000 0.620 20 A CB 0.353 19.481 19.000 0.214 0.000 0.819 20 A HN 0.182 8.392 8.150 0.143 0.025 0.442 21 G N -5.019 103.943 108.800 0.269 0.000 2.498 21 G HA2 -0.068 4.027 3.960 0.225 0.000 0.181 21 G HA3 -0.068 4.137 3.960 0.408 0.000 0.181 21 G C -3.064 172.000 174.900 0.273 0.000 1.169 21 G CA 0.084 45.365 45.100 0.301 0.000 0.992 21 G HN -0.768 7.585 8.290 0.247 0.085 0.490 22 T N 2.845 117.579 114.554 0.300 0.000 2.928 22 T HA 0.639 5.064 4.350 -0.093 -0.131 0.296 22 T C -1.386 173.398 174.700 0.139 0.000 1.000 22 T CA -0.331 61.823 62.100 0.090 0.000 0.989 22 T CB 1.913 70.827 68.868 0.077 0.000 1.005 22 T HN -0.070 8.416 8.240 0.410 0.000 0.442 23 Y N 1.513 121.736 120.300 -0.129 0.000 2.553 23 Y HA 0.346 4.941 4.550 0.075 0.000 0.347 23 Y C -3.283 172.542 175.900 -0.124 0.000 1.019 23 Y CA -2.752 55.281 58.100 -0.112 0.000 1.032 23 Y CB 1.752 39.990 38.460 -0.370 0.000 1.284 23 Y HN -0.269 7.576 8.280 -0.725 0.000 0.466 24 Y N -1.283 119.096 120.300 0.132 0.000 2.342 24 Y HA 0.324 5.081 4.550 0.090 -0.153 0.334 24 Y C -1.278 174.961 175.900 0.565 0.000 1.067 24 Y CA -1.239 56.968 58.100 0.177 0.000 1.128 24 Y CB 2.353 40.751 38.460 -0.103 0.000 1.200 24 Y HN -0.038 8.570 8.280 0.546 0.000 0.464 25 W N 4.703 126.328 121.300 0.542 0.000 2.683 25 W HA 0.579 5.684 4.660 0.445 -0.178 0.329 25 W C -1.993 174.685 176.519 0.265 0.000 1.037 25 W CA -2.131 55.464 57.345 0.417 0.000 1.232 25 W CB 2.633 32.231 29.460 0.229 0.000 1.390 25 W HN 0.435 8.977 8.180 0.603 0.000 0.465 26 H N 8.972 127.685 119.070 -0.594 0.000 2.517 26 H HA 0.047 3.792 4.556 -1.540 -0.113 0.317 26 H C -0.120 174.613 175.328 -0.992 0.000 1.080 26 H CA -1.186 54.004 56.048 -1.429 0.000 1.301 26 H CB 2.997 31.506 29.762 -2.088 0.000 1.425 26 H HN 0.971 9.201 8.280 0.097 0.108 0.471 27 V N 6.803 126.130 119.914 -0.978 0.000 2.270 27 V HA -0.320 3.554 4.120 -0.411 0.000 0.245 27 V C -0.510 175.306 176.094 -0.464 0.000 1.043 27 V CA 5.004 66.922 62.300 -0.636 0.000 1.014 27 V CB -1.964 29.525 31.823 -0.558 0.000 0.645 27 V HN 0.542 8.069 8.190 -0.889 0.129 0.447 28 P HA -0.065 4.135 4.420 -0.367 0.000 0.214 28 P C 0.509 177.478 177.300 -0.550 0.000 1.162 28 P CA 1.531 64.275 63.100 -0.593 0.000 0.874 28 P CB 0.106 31.396 31.700 -0.683 0.000 0.784 29 S N -2.830 112.347 115.700 -0.872 0.000 2.607 29 S HA -0.157 4.159 4.470 -0.257 0.000 0.224 29 S C 0.666 175.150 174.600 -0.194 0.000 0.969 29 S CA -0.196 57.764 58.200 -0.400 0.000 0.927 29 S CB -0.343 62.771 63.200 -0.143 0.000 0.772 29 S HN -0.635 6.620 8.310 -1.759 0.000 0.533 30 G N -0.236 108.450 108.800 -0.189 0.000 2.468 30 G HA2 -0.272 3.948 3.960 0.211 0.000 0.311 30 G HA3 -0.272 3.708 3.960 0.033 0.000 0.311 30 G C -0.947 174.017 174.900 0.107 0.000 0.942 30 G CA 0.946 46.074 45.100 0.047 0.000 0.893 30 G HN -0.135 7.740 8.290 -0.344 0.210 0.513 31 S N -0.412 115.348 115.700 0.099 0.000 2.549 31 S HA 0.155 4.715 4.470 0.150 0.000 0.297 31 S C -1.210 173.594 174.600 0.340 0.000 1.115 31 S CA -0.889 57.424 58.200 0.187 0.000 1.059 31 S CB 1.569 64.896 63.200 0.212 0.000 1.046 31 S HN -0.201 8.060 8.310 -0.028 0.032 0.506 32 T N 1.836 116.558 114.554 0.280 0.000 2.906 32 T HA 0.786 5.651 4.350 0.497 -0.217 0.302 32 T C -0.684 174.111 174.700 0.158 0.000 1.002 32 T CA -1.605 60.664 62.100 0.283 0.000 0.988 32 T CB 1.030 69.949 68.868 0.086 0.000 0.972 32 T HN 0.191 8.544 8.240 0.189 0.000 0.447 33 Q N 4.605 124.541 119.800 0.227 0.000 2.418 33 Q HA 0.333 4.727 4.340 0.089 0.000 0.276 33 Q C -0.270 175.783 176.000 0.089 0.000 1.081 33 Q CA -1.887 53.996 55.803 0.133 0.000 0.864 33 Q CB 3.605 32.434 28.738 0.152 0.000 1.384 33 Q HN -0.032 8.471 8.270 0.387 0.000 0.467 34 W N -1.718 119.680 121.300 0.163 0.000 2.576 34 W HA -0.071 4.742 4.660 0.254 0.000 0.275 34 W C 0.762 177.385 176.519 0.174 0.000 1.241 34 W CA 1.695 59.150 57.345 0.182 0.000 1.328 34 W CB 0.712 30.239 29.460 0.112 0.000 1.092 34 W HN 0.489 8.895 8.180 0.377 0.000 0.586 35 Q N -2.324 117.636 119.800 0.267 0.000 2.293 35 Q HA 0.132 4.556 4.340 0.139 0.000 0.216 35 Q C -0.369 175.444 176.000 -0.312 0.000 1.003 35 Q CA -1.192 54.645 55.803 0.057 0.000 0.995 35 Q CB 0.823 29.571 28.738 0.016 0.000 1.172 35 Q HN -0.438 7.979 8.270 0.245 0.000 0.518 36 R N -0.367 119.797 120.500 -0.560 0.000 2.316 36 R HA 0.048 3.201 4.340 -1.979 0.000 0.314 36 R C -1.468 174.397 176.300 -0.724 0.000 1.069 36 R CA -1.335 54.134 56.100 -1.052 0.000 0.959 36 R CB -0.362 29.482 30.300 -0.761 0.000 0.987 36 R HN 0.271 8.343 8.270 -0.330 0.000 0.446 37 P HA 0.065 4.238 4.420 -0.411 0.000 0.275 37 P C -1.568 175.440 177.300 -0.486 0.000 1.270 37 P CA -0.624 62.028 63.100 -0.747 0.000 0.791 37 P CB 0.918 31.726 31.700 -1.487 0.000 1.089 38 T N -5.621 108.824 114.554 -0.182 0.000 2.887 38 T HA 0.260 4.634 4.350 0.039 0.000 0.292 38 T C 0.256 175.071 174.700 0.192 0.000 1.087 38 T CA -1.988 60.131 62.100 0.032 0.000 1.009 38 T CB 2.616 71.523 68.868 0.064 0.000 1.203 38 T HN -0.286 7.901 8.240 -0.088 0.000 0.518 39 W N 0.000 121.316 121.300 0.026 0.000 2.388 39 W HA 0.000 4.745 4.660 0.141 0.000 0.303 39 W CA 0.000 57.395 57.345 0.084 0.000 1.226 39 W CB 0.000 29.491 29.460 0.053 0.000 1.126 39 W HN 0.000 8.587 8.180 0.678 0.000 0.535