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 2ys2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNPH LLVKYHSGFF VDGKFLCCQQ SCKAAPGCTL WEAYSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.086 116.787 115.700 0.001 0.000 2.399 2 S HA 0.224 4.695 4.470 0.001 0.000 0.215 2 S C 0.417 175.019 174.600 0.002 0.000 1.456 2 S CA -0.205 57.996 58.200 0.001 0.000 1.199 2 S CB 1.348 64.548 63.200 0.001 0.000 1.063 2 S HN 0.055 8.366 8.310 0.002 0.000 0.476 3 S N 5.467 121.168 115.700 0.002 0.000 2.365 3 S HA -0.216 4.256 4.470 0.004 0.000 0.225 3 S C -0.012 174.590 174.600 0.003 0.000 1.039 3 S CA 1.260 59.462 58.200 0.003 0.000 1.033 3 S CB 0.282 63.484 63.200 0.003 0.000 0.887 3 S HN 0.421 8.732 8.310 0.002 0.000 0.447 4 G N -0.523 108.279 108.800 0.002 0.000 2.777 4 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 4 G HA3 -0.117 3.844 3.960 0.002 0.000 0.686 4 G C -1.256 173.645 174.900 0.002 0.000 1.177 4 G CA -0.614 44.487 45.100 0.001 0.000 0.775 4 G HN -0.486 7.805 8.290 0.002 0.000 0.613 5 S N 1.351 117.051 115.700 0.000 0.000 2.481 5 S HA 0.246 4.717 4.470 0.001 0.000 0.243 5 S C 0.158 174.757 174.600 -0.002 0.000 1.152 5 S CA -0.515 57.685 58.200 -0.000 0.000 1.168 5 S CB 0.342 63.541 63.200 -0.001 0.000 0.835 5 S HN 0.059 8.368 8.310 -0.001 0.000 0.474 6 S N 2.534 118.233 115.700 -0.001 0.000 2.693 6 S HA 0.163 4.628 4.470 -0.008 0.000 0.276 6 S C 0.765 175.365 174.600 -0.001 0.000 1.192 6 S CA -0.236 57.962 58.200 -0.004 0.000 0.994 6 S CB 0.633 63.831 63.200 -0.003 0.000 1.012 6 S HN -0.401 7.827 8.310 0.001 0.083 0.550 7 G N 0.550 109.346 108.800 -0.006 0.000 2.662 7 G HA2 0.076 4.040 3.960 0.008 0.000 0.207 7 G HA3 0.076 4.030 3.960 -0.009 0.000 0.207 7 G C -0.839 174.071 174.900 0.016 0.000 1.154 7 G CA 0.581 45.681 45.100 0.000 0.000 0.837 7 G HN 0.304 8.585 8.290 -0.016 0.000 0.580 8 N N -1.439 117.262 118.700 0.001 0.000 2.484 8 N HA 0.224 5.014 4.740 0.083 0.000 0.269 8 N C -2.066 173.465 175.510 0.035 0.000 1.237 8 N CA -1.049 52.034 53.050 0.056 0.000 0.838 8 N CB 2.603 41.166 38.487 0.126 0.000 1.593 8 N HN -0.230 8.131 8.380 -0.032 0.000 0.485 9 P HA -0.033 4.410 4.420 0.038 0.000 0.230 9 P C -1.122 176.236 177.300 0.097 0.000 1.158 9 P CA 1.058 64.203 63.100 0.075 0.000 0.769 9 P CB 0.392 32.139 31.700 0.078 0.000 0.807 10 H N -2.477 116.597 119.070 0.008 0.000 2.556 10 H HA 0.236 4.796 4.556 0.007 0.000 0.310 10 H C -1.338 173.998 175.328 0.012 0.000 1.057 10 H CA -1.166 54.887 56.048 0.009 0.000 1.264 10 H CB 0.146 29.914 29.762 0.010 0.000 1.404 10 H HN -0.244 8.160 8.280 0.304 0.058 0.462 11 L N 5.257 126.412 121.223 -0.114 0.000 2.653 11 L HA 0.139 4.325 4.340 -0.257 0.000 0.230 11 L C -0.721 176.122 176.870 -0.045 0.000 1.055 11 L CA 0.745 55.501 54.840 -0.139 0.000 0.880 11 L CB 1.365 43.377 42.059 -0.078 0.000 1.195 11 L HN 0.417 8.641 8.230 -0.010 0.000 0.492 12 L N 1.522 122.750 121.223 0.008 0.000 2.417 12 L HA 0.211 4.570 4.340 0.032 0.000 0.258 12 L C -0.972 175.929 176.870 0.051 0.000 1.088 12 L CA -0.586 54.272 54.840 0.029 0.000 0.975 12 L CB -0.839 41.231 42.059 0.018 0.000 1.341 12 L HN -0.401 7.839 8.230 0.017 0.000 0.431 13 V N 2.423 122.381 119.914 0.073 0.000 2.628 13 V HA 0.321 4.475 4.120 0.056 0.000 0.306 13 V C -0.993 175.106 176.094 0.009 0.000 1.045 13 V CA -0.534 61.815 62.300 0.082 0.000 0.905 13 V CB 1.745 33.691 31.823 0.205 0.000 0.997 13 V HN -0.067 8.163 8.190 0.068 0.000 0.436 14 K N 6.246 126.610 120.400 -0.059 0.000 2.313 14 K HA 0.272 4.427 4.320 -0.275 0.000 0.235 14 K C -1.209 175.289 176.600 -0.170 0.000 1.035 14 K CA -1.082 55.076 56.287 -0.215 0.000 0.868 14 K CB 2.049 34.378 32.500 -0.286 0.000 1.232 14 K HN 0.051 8.276 8.250 -0.042 0.000 0.459 15 Y N -2.611 117.564 120.300 -0.209 0.000 2.715 15 Y HA 0.275 4.715 4.550 -0.183 0.000 0.331 15 Y C -1.821 173.846 175.900 -0.388 0.000 1.197 15 Y CA -1.828 56.139 58.100 -0.221 0.000 1.079 15 Y CB 1.607 39.993 38.460 -0.124 0.000 1.298 15 Y HN 0.262 7.997 8.280 -0.908 0.000 0.477 16 H N 1.659 120.808 119.070 0.132 0.000 2.595 16 H HA 0.380 4.852 4.556 -0.140 0.000 0.313 16 H C 0.701 176.036 175.328 0.012 0.000 1.023 16 H CA -0.366 55.635 56.048 -0.079 0.000 1.218 16 H CB 1.096 30.622 29.762 -0.394 0.000 1.403 16 H HN 0.109 8.542 8.280 0.255 0.000 0.477 17 S N 6.121 121.909 115.700 0.147 0.000 3.033 17 S HA -0.034 4.425 4.470 -0.018 0.000 0.258 17 S C -0.337 174.226 174.600 -0.063 0.000 1.207 17 S CA 0.035 58.265 58.200 0.050 0.000 1.248 17 S CB -1.109 62.159 63.200 0.112 0.000 0.932 17 S HN 0.006 8.375 8.310 0.098 0.000 0.472 18 G N 0.147 108.873 108.800 -0.123 0.000 3.003 18 G HA2 0.073 3.929 3.960 -0.174 0.000 0.243 18 G HA3 0.073 4.059 3.960 0.044 0.000 0.243 18 G C -2.418 172.268 174.900 -0.357 0.000 1.176 18 G CA -0.283 44.730 45.100 -0.144 0.000 0.812 18 G HN -0.374 7.745 8.290 -0.084 0.120 0.584 19 F N -3.340 116.763 119.950 0.255 0.000 2.675 19 F HA 0.243 4.930 4.527 0.267 0.000 0.324 19 F C -2.182 173.858 175.800 0.399 0.000 1.106 19 F CA -1.164 56.999 58.000 0.271 0.000 0.970 19 F CB 3.920 43.012 39.000 0.154 0.000 1.385 19 F HN -0.382 8.124 8.300 0.344 0.000 0.489 20 F N 2.244 122.379 119.950 0.309 0.000 2.359 20 F HA 0.392 4.947 4.527 -0.150 -0.118 0.369 20 F C -1.640 174.148 175.800 -0.020 0.000 1.084 20 F CA -1.596 56.397 58.000 -0.012 0.000 1.096 20 F CB 0.585 39.499 39.000 -0.144 0.000 1.335 20 F HN 0.064 8.731 8.300 0.613 0.000 0.457 21 V N 6.912 126.670 119.914 -0.260 0.000 2.680 21 V HA 0.253 4.153 4.120 -0.366 0.000 0.309 21 V C -0.617 175.241 176.094 -0.393 0.000 1.052 21 V CA -1.377 60.736 62.300 -0.313 0.000 0.908 21 V CB 3.283 35.035 31.823 -0.119 0.000 1.001 21 V HN 0.335 8.470 8.190 -0.091 0.000 0.431 22 D N 6.364 126.540 120.400 -0.373 0.000 2.837 22 D HA -0.321 4.173 4.640 -0.244 0.000 0.230 22 D C -0.116 175.969 176.300 -0.358 0.000 1.152 22 D CA 0.917 54.746 54.000 -0.286 0.000 0.736 22 D CB -0.663 40.040 40.800 -0.161 0.000 1.084 22 D HN 0.803 8.966 8.370 -0.344 0.000 0.429 23 G N -5.205 103.173 108.800 -0.703 0.000 2.180 23 G HA2 -0.369 2.963 3.960 -1.047 0.000 0.263 23 G HA3 -0.369 3.449 3.960 -0.238 0.000 0.263 23 G C -0.821 173.965 174.900 -0.191 0.000 0.989 23 G CA 0.506 45.251 45.100 -0.593 0.000 0.692 23 G HN 0.231 7.927 8.290 -0.960 0.018 0.526 24 K N -1.229 119.001 120.400 -0.284 0.000 2.422 24 K HA 0.383 4.744 4.320 0.069 0.000 0.251 24 K C -1.543 175.081 176.600 0.041 0.000 0.933 24 K CA -2.034 54.242 56.287 -0.018 0.000 0.798 24 K CB 3.023 35.523 32.500 0.001 0.000 1.238 24 K HN -0.376 7.375 8.250 -0.503 0.197 0.428 25 F N 0.190 120.280 119.950 0.232 0.000 2.406 25 F HA 0.442 5.357 4.527 0.270 -0.226 0.327 25 F C 1.851 177.729 175.800 0.131 0.000 1.153 25 F CA 0.668 58.776 58.000 0.181 0.000 1.218 25 F CB 0.799 39.827 39.000 0.047 0.000 1.215 25 F HN 0.538 8.963 8.300 0.208 0.000 0.570 26 L N 1.611 123.065 121.223 0.385 0.000 2.575 26 L HA 0.012 4.472 4.340 0.199 0.000 0.228 26 L C 0.722 177.710 176.870 0.198 0.000 1.075 26 L CA 1.570 56.560 54.840 0.249 0.000 0.867 26 L CB -0.850 41.367 42.059 0.262 0.000 1.097 26 L HN 0.247 8.767 8.230 0.483 0.000 0.485 27 C N -2.577 116.840 119.300 0.195 0.000 2.522 27 C HA -0.182 4.339 4.460 0.102 0.000 0.280 27 C C 1.437 176.492 174.990 0.108 0.000 1.303 27 C CA 1.819 60.908 59.018 0.118 0.000 1.709 27 C CB -0.946 26.841 27.740 0.078 0.000 2.071 27 C HN 0.318 8.699 8.230 0.251 0.000 0.492 28 C N -3.615 115.766 119.300 0.135 0.000 3.123 28 C HA 0.250 4.765 4.460 0.091 0.000 0.399 28 C C -1.025 174.062 174.990 0.161 0.000 1.320 28 C CA -1.969 57.121 59.018 0.121 0.000 1.949 28 C CB 1.345 29.147 27.740 0.104 0.000 2.692 28 C HN -0.364 7.966 8.230 0.166 0.000 0.623 29 Q N -2.087 117.860 119.800 0.246 0.000 2.468 29 Q HA -0.442 4.244 4.340 0.284 -0.175 0.289 29 Q C -0.737 175.385 176.000 0.203 0.000 1.299 29 Q CA 0.486 56.427 55.803 0.230 0.000 0.838 29 Q CB -2.527 26.299 28.738 0.147 0.000 1.195 29 Q HN 0.240 8.700 8.270 0.317 0.000 0.456 30 Q N -2.219 117.742 119.800 0.269 0.000 2.722 30 Q HA -0.118 4.313 4.340 0.151 0.000 0.214 30 Q C 0.594 176.693 176.000 0.164 0.000 1.109 30 Q CA 0.435 56.362 55.803 0.207 0.000 1.066 30 Q CB 0.433 29.318 28.738 0.245 0.000 1.290 30 Q HN -0.119 8.377 8.270 0.376 0.000 0.620 31 S N -0.807 114.966 115.700 0.122 0.000 2.387 31 S HA -0.097 4.421 4.470 0.080 0.000 0.221 31 S C 0.281 174.931 174.600 0.083 0.000 1.041 31 S CA 1.964 60.216 58.200 0.087 0.000 0.959 31 S CB 0.331 63.570 63.200 0.065 0.000 0.843 31 S HN 0.267 8.647 8.310 0.116 0.000 0.488 32 C N 0.506 119.860 119.300 0.089 0.000 2.347 32 C HA 0.115 4.606 4.460 0.051 0.000 0.366 32 C C 1.682 176.709 174.990 0.061 0.000 1.241 32 C CA -1.258 57.800 59.018 0.067 0.000 2.360 32 C CB 0.521 28.296 27.740 0.058 0.000 2.290 32 C HN -0.271 8.019 8.230 0.100 0.000 0.587 33 K N 0.631 121.018 120.400 -0.022 0.000 2.067 33 K HA -0.154 3.929 4.320 -0.395 0.000 0.203 33 K C 1.676 178.257 176.600 -0.031 0.000 1.048 33 K CA 2.272 58.434 56.287 -0.207 0.000 0.954 33 K CB -0.032 32.267 32.500 -0.335 0.000 0.737 33 K HN 0.299 8.543 8.250 -0.010 0.000 0.444 34 A N -0.163 122.659 122.820 0.004 0.000 2.840 34 A HA -0.005 4.348 4.320 0.054 0.000 0.269 34 A C -1.208 176.432 177.584 0.093 0.000 1.439 34 A CA -0.988 51.077 52.037 0.046 0.000 1.083 34 A CB -1.806 17.204 19.000 0.018 0.000 1.019 34 A HN -0.090 8.054 8.150 -0.010 0.000 0.607 35 A N 1.087 124.001 122.820 0.156 0.000 2.366 35 A HA 0.256 4.639 4.320 0.106 0.000 0.249 35 A C -1.836 175.839 177.584 0.152 0.000 1.084 35 A CA -2.078 50.050 52.037 0.152 0.000 0.794 35 A CB -0.873 18.243 19.000 0.193 0.000 1.034 35 A HN -0.654 7.510 8.150 0.214 0.114 0.491 36 P HA -0.005 4.423 4.420 0.014 0.000 0.271 36 P C 0.015 177.277 177.300 -0.063 0.000 1.216 36 P CA -0.143 62.968 63.100 0.018 0.000 0.771 36 P CB 0.807 32.508 31.700 0.002 0.000 0.864 37 G N -0.592 108.094 108.800 -0.190 0.000 2.241 37 G HA2 -0.265 3.134 3.960 -0.935 0.000 0.235 37 G HA3 -0.265 3.457 3.960 -0.396 0.000 0.235 37 G C 0.377 175.046 174.900 -0.385 0.000 1.127 37 G CA 0.237 45.052 45.100 -0.474 0.000 0.867 37 G HN 0.084 8.299 8.290 -0.126 0.000 0.473 38 C N -0.005 118.984 119.300 -0.518 0.000 2.513 38 C HA 0.095 4.462 4.460 -0.154 0.000 0.292 38 C C 1.398 176.246 174.990 -0.236 0.000 1.359 38 C CA -0.678 58.190 59.018 -0.250 0.000 1.778 38 C CB 0.881 28.541 27.740 -0.133 0.000 2.180 38 C HN 0.547 8.221 8.230 -0.927 0.000 0.509 39 T N 6.235 120.582 114.554 -0.346 0.000 3.121 39 T HA -0.097 4.128 4.350 -0.208 0.000 0.256 39 T C -1.326 173.178 174.700 -0.327 0.000 0.942 39 T CA 1.974 63.875 62.100 -0.333 0.000 1.158 39 T CB -1.289 67.285 68.868 -0.490 0.000 0.963 39 T HN -0.466 7.495 8.240 -0.466 0.000 0.660 40 L N 4.014 125.132 121.223 -0.176 0.000 2.360 40 L HA 0.321 4.591 4.340 -0.117 0.000 0.271 40 L C -0.369 176.502 176.870 0.001 0.000 1.057 40 L CA -1.446 53.341 54.840 -0.088 0.000 0.803 40 L CB 2.428 44.463 42.059 -0.039 0.000 1.207 40 L HN -0.432 7.719 8.230 -0.132 0.000 0.445 41 W N 4.197 125.426 121.300 -0.118 0.000 2.229 41 W HA -0.066 4.539 4.660 -0.092 0.000 0.475 41 W C -0.985 175.491 176.519 -0.073 0.000 0.936 41 W CA -0.120 57.170 57.345 -0.090 0.000 1.783 41 W CB -1.566 27.847 29.460 -0.078 0.000 1.760 41 W HN 0.117 8.415 8.180 0.196 0.000 0.318 42 E N 3.449 123.784 120.200 0.225 0.000 2.433 42 E HA 0.299 4.743 4.350 0.157 0.000 0.278 42 E C -1.539 175.101 176.600 0.067 0.000 0.976 42 E CA -0.840 55.642 56.400 0.136 0.000 0.793 42 E CB 3.511 33.255 29.700 0.074 0.000 1.311 42 E HN -0.514 7.895 8.360 0.115 0.020 0.460 43 A N 0.114 122.946 122.820 0.020 0.000 2.594 43 A HA 0.181 4.444 4.320 -0.095 0.000 0.296 43 A C -1.143 176.383 177.584 -0.097 0.000 1.061 43 A CA -0.376 51.596 52.037 -0.108 0.000 0.689 43 A CB 0.682 19.566 19.000 -0.195 0.000 1.280 43 A HN 0.230 8.400 8.150 0.033 0.000 0.406 44 Y N 0.212 120.528 120.300 0.027 0.000 2.184 44 Y HA -0.073 4.488 4.550 0.018 0.000 0.290 44 Y C 0.123 176.035 175.900 0.020 0.000 1.129 44 Y CA 0.457 58.569 58.100 0.020 0.000 1.144 44 Y CB -0.118 38.351 38.460 0.016 0.000 0.995 44 Y HN 0.100 8.136 8.280 -0.406 0.000 0.513 45 S N 1.545 117.071 115.700 -0.289 0.000 2.537 45 S HA 0.031 4.544 4.470 0.072 0.000 0.275 45 S C -0.285 174.244 174.600 -0.119 0.000 1.272 45 S CA 0.076 58.225 58.200 -0.085 0.000 1.050 45 S CB 0.242 63.408 63.200 -0.057 0.000 0.961 45 S HN -0.228 7.308 8.310 -1.290 0.000 0.496 46 G N 2.054 110.833 108.800 -0.036 0.000 2.340 46 G HA2 -0.029 3.911 3.960 -0.034 0.000 0.298 46 G HA3 -0.029 3.909 3.960 -0.037 0.000 0.298 46 G C -3.181 171.713 174.900 -0.010 0.000 1.498 46 G CA -0.173 44.908 45.100 -0.031 0.000 0.847 46 G HN -0.126 8.164 8.290 -0.000 0.000 0.594 47 P HA 0.045 4.463 4.420 -0.002 0.000 0.264 47 P C -0.455 176.839 177.300 -0.009 0.000 1.537 47 P CA -0.318 62.777 63.100 -0.007 0.000 1.189 47 P CB -0.662 31.032 31.700 -0.009 0.000 1.687 48 S N 3.964 119.662 115.700 -0.004 0.000 2.558 48 S HA -0.165 4.301 4.470 -0.006 0.000 0.297 48 S C -0.114 174.480 174.600 -0.010 0.000 1.283 48 S CA 0.644 58.841 58.200 -0.005 0.000 1.044 48 S CB 0.767 63.968 63.200 0.001 0.000 0.789 48 S HN -0.205 8.106 8.310 0.001 0.000 0.500 49 S N 2.128 117.819 115.700 -0.014 0.000 2.480 49 S HA 0.117 4.576 4.470 -0.019 0.000 0.286 49 S C -0.217 174.375 174.600 -0.014 0.000 1.180 49 S CA -0.343 57.846 58.200 -0.018 0.000 1.075 49 S CB 0.758 63.942 63.200 -0.026 0.000 0.996 49 S HN -0.044 8.257 8.310 -0.014 0.000 0.487 50 G N 0.000 108.792 108.800 -0.013 0.000 0.000 50 G HA2 0.000 nan 3.960 nan 0.000 0.000 50 G HA3 0.000 3.955 3.960 -0.009 0.000 0.000 50 G CA 0.000 45.093 45.100 -0.011 0.000 0.000 50 G HN 0.000 8.281 8.290 -0.015 0.000 0.000