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 1h5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKQcHKKGGH cFPKEKIcLP PSSDFGKMDc RWRWKccKKG SG 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 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 1 Y C 0.000 175.887 175.900 -0.022 0.000 1.272 1 Y CA 0.000 58.090 58.100 -0.018 0.000 1.940 1 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 2 K N 1.656 121.864 120.400 -0.318 0.000 2.005 2 K HA -0.239 3.861 4.320 -0.367 0.000 0.206 2 K C 1.998 178.530 176.600 -0.113 0.000 1.044 2 K CA 2.046 58.159 56.287 -0.290 0.000 0.942 2 K CB 0.058 32.382 32.500 -0.294 0.000 0.727 2 K HN -0.252 8.281 8.250 -0.287 -0.456 0.439 3 Q N -1.277 118.464 119.800 -0.098 0.000 2.062 3 Q HA -0.108 4.177 4.340 -0.092 0.000 0.196 3 Q C 1.963 177.910 176.000 -0.087 0.000 0.967 3 Q CA 2.859 58.605 55.803 -0.095 0.000 0.832 3 Q CB -0.696 27.973 28.738 -0.114 0.000 0.899 3 Q HN 0.366 8.733 8.270 -0.108 -0.162 0.442 4 c N -2.363 116.199 118.600 -0.062 0.000 2.429 4 c HA -0.121 4.378 4.570 -0.118 0.000 0.277 4 c C 2.006 176.061 174.090 -0.058 0.000 1.262 4 c CA 2.528 58.815 56.329 -0.069 0.000 1.733 4 c CB -1.976 40.507 42.510 -0.046 0.000 2.010 4 c HN 0.262 8.462 8.230 -0.050 0.000 0.483 5 H N 0.376 119.391 119.070 -0.093 0.000 2.457 5 H HA -0.255 4.190 4.556 -0.185 0.000 0.294 5 H C 1.380 176.677 175.328 -0.051 0.000 1.064 5 H CA 3.807 59.807 56.048 -0.080 0.000 1.330 5 H CB 0.245 30.040 29.762 0.055 0.000 1.395 5 H HN -0.485 7.878 8.280 0.139 0.000 0.541 6 K N -1.463 118.971 120.400 0.057 0.000 2.031 6 K HA -0.185 4.166 4.320 0.051 0.000 0.205 6 K C 1.670 178.245 176.600 -0.043 0.000 1.049 6 K CA 2.000 58.295 56.287 0.013 0.000 0.939 6 K CB 0.052 32.554 32.500 0.004 0.000 0.717 6 K HN -0.648 7.613 8.250 0.064 0.028 0.438 7 K N -3.788 116.572 120.400 -0.067 0.000 2.007 7 K HA -0.110 4.192 4.320 -0.029 0.000 0.206 7 K C 0.108 176.702 176.600 -0.009 0.000 1.047 7 K CA 1.071 57.331 56.287 -0.045 0.000 0.937 7 K CB 1.115 33.553 32.500 -0.104 0.000 0.718 7 K HN -0.621 7.578 8.250 -0.085 0.000 0.438 8 G N -3.059 105.722 108.800 -0.031 0.000 2.423 8 G HA2 -0.129 3.847 3.960 0.027 0.000 0.234 8 G HA3 -0.129 3.847 3.960 -0.115 -0.085 0.234 8 G C -2.447 172.474 174.900 0.035 0.000 2.480 8 G CA -0.222 44.863 45.100 -0.024 0.000 0.953 8 G HN -0.433 7.819 8.290 -0.064 0.000 0.575 9 G N -1.454 107.281 108.800 -0.109 0.000 2.601 9 G HA2 0.609 4.700 3.960 0.138 0.000 0.291 9 G HA3 0.609 4.701 3.960 0.116 -0.063 0.291 9 G C -3.149 171.544 174.900 -0.346 0.000 1.456 9 G CA 0.375 45.459 45.100 -0.026 0.000 0.804 9 G HN -0.439 7.697 8.290 -0.256 0.000 0.499 10 H N -1.659 117.372 119.070 -0.064 0.000 2.806 10 H HA 0.434 4.898 4.556 -0.153 0.000 0.367 10 H C -1.719 173.244 175.328 -0.609 0.000 1.136 10 H CA -0.535 55.327 56.048 -0.309 0.000 1.178 10 H CB 4.071 33.583 29.762 -0.416 0.000 1.718 10 H HN -0.286 8.060 8.280 0.110 0.000 0.540 11 c N 1.955 120.332 118.600 -0.372 0.000 2.585 11 c HA 0.175 4.841 4.570 -0.145 -0.183 0.406 11 c C -0.363 173.357 174.090 -0.617 0.000 1.312 11 c CA -0.090 56.070 56.329 -0.282 0.000 1.924 11 c CB -1.033 41.506 42.510 0.048 0.000 2.578 11 c HN 0.577 8.692 8.230 -0.192 0.000 0.580 12 F N 2.258 122.180 119.950 -0.047 0.000 2.588 12 F HA 0.428 4.707 4.527 -0.414 0.000 0.310 12 F C -2.452 173.102 175.800 -0.409 0.000 1.082 12 F CA -2.953 54.885 58.000 -0.270 0.000 0.929 12 F CB 1.973 40.878 39.000 -0.159 0.000 1.254 12 F HN 0.916 9.082 8.300 -0.037 0.112 0.455 13 P HA -0.057 3.987 4.420 -0.627 0.000 0.267 13 P C 0.493 177.728 177.300 -0.107 0.000 1.201 13 P CA -0.158 62.625 63.100 -0.529 0.000 0.775 13 P CB 0.608 31.991 31.700 -0.528 0.000 0.854 14 K N 2.741 123.146 120.400 0.008 0.000 2.281 14 K HA -0.401 3.928 4.320 0.014 0.000 0.203 14 K C 0.429 177.020 176.600 -0.015 0.000 1.046 14 K CA 2.504 58.797 56.287 0.009 0.000 0.938 14 K CB -0.843 31.664 32.500 0.013 0.000 0.737 14 K HN 0.021 8.329 8.250 0.098 0.000 0.458 15 E N -4.104 116.080 120.200 -0.026 0.000 2.318 15 E HA -0.034 4.301 4.350 -0.025 0.000 0.193 15 E C 0.120 176.682 176.600 -0.063 0.000 0.998 15 E CA -0.071 56.309 56.400 -0.033 0.000 0.859 15 E CB -0.048 29.642 29.700 -0.017 0.000 0.812 15 E HN 0.019 8.322 8.360 -0.023 0.043 0.492 16 K N 0.147 120.490 120.400 -0.096 0.000 2.168 16 K HA -0.031 4.216 4.320 -0.121 0.000 0.258 16 K C 0.062 176.561 176.600 -0.168 0.000 1.010 16 K CA -0.863 55.339 56.287 -0.141 0.000 0.929 16 K CB 0.488 32.874 32.500 -0.190 0.000 0.998 16 K HN -0.625 7.567 8.250 -0.097 0.000 0.479 17 I N 1.331 121.786 120.570 -0.192 0.000 2.556 17 I HA -0.139 3.952 4.170 -0.133 0.000 0.284 17 I C 0.092 176.049 176.117 -0.268 0.000 1.114 17 I CA 0.139 61.330 61.300 -0.182 0.000 1.418 17 I CB 0.225 38.134 38.000 -0.152 0.000 1.394 17 I HN -0.098 8.005 8.210 -0.178 0.000 0.552 18 c N 9.439 127.926 118.600 -0.188 0.000 2.355 18 c HA 0.289 4.684 4.570 -0.292 0.000 0.332 18 c C -1.934 172.089 174.090 -0.112 0.000 1.255 18 c CA -1.078 55.147 56.329 -0.175 0.000 1.792 18 c CB 1.061 43.534 42.510 -0.061 0.000 2.300 18 c HN 0.265 8.418 8.230 -0.128 0.000 0.515 19 L N 5.707 126.870 121.223 -0.100 0.000 2.406 19 L HA 0.549 4.851 4.340 -0.062 0.000 0.270 19 L C -2.119 174.726 176.870 -0.042 0.000 0.982 19 L CA -2.066 52.732 54.840 -0.069 0.000 0.843 19 L CB 1.363 43.374 42.059 -0.080 0.000 1.225 19 L HN 0.288 8.448 8.230 -0.116 0.000 0.412 20 P HA 0.510 4.906 4.420 -0.040 0.000 0.274 20 P C -2.271 175.004 177.300 -0.041 0.000 1.237 20 P CA -1.696 61.381 63.100 -0.037 0.000 0.793 20 P CB 0.616 32.297 31.700 -0.031 0.000 0.977 21 P HA 0.100 4.645 4.420 -0.050 -0.156 0.220 21 P C 0.543 177.818 177.300 -0.041 0.000 1.154 21 P CA 0.818 63.891 63.100 -0.045 0.000 0.837 21 P CB 0.952 32.626 31.700 -0.044 0.000 0.815 22 S N 1.208 116.884 115.700 -0.041 0.000 3.812 22 S HA 0.012 4.457 4.470 -0.041 0.000 0.195 22 S C -1.116 173.448 174.600 -0.059 0.000 1.460 22 S CA -0.746 57.428 58.200 -0.044 0.000 1.052 22 S CB -1.054 62.124 63.200 -0.037 0.000 1.385 22 S HN -0.086 8.201 8.310 -0.039 0.000 0.490 23 S N 1.127 116.782 115.700 -0.073 0.000 2.382 23 S HA 0.174 4.563 4.470 -0.135 0.000 0.228 23 S C -2.532 171.973 174.600 -0.158 0.000 0.996 23 S CA 0.195 58.322 58.200 -0.122 0.000 1.094 23 S CB 1.799 64.933 63.200 -0.110 0.000 1.209 23 S HN -0.490 7.709 8.310 -0.059 0.076 0.420 24 D N 0.749 121.029 120.400 -0.200 0.000 2.837 24 D HA 0.180 4.811 4.640 -0.166 -0.091 0.220 24 D C -2.423 173.765 176.300 -0.187 0.000 1.236 24 D CA -0.640 53.263 54.000 -0.161 0.000 0.838 24 D CB 2.912 43.693 40.800 -0.032 0.000 1.647 24 D HN -0.530 7.736 8.370 -0.172 0.000 0.486 25 F N 0.846 120.810 119.950 0.023 0.000 2.378 25 F HA 0.285 4.817 4.527 0.009 0.000 0.325 25 F C 0.806 176.613 175.800 0.010 0.000 1.097 25 F CA -1.000 57.007 58.000 0.012 0.000 1.079 25 F CB 2.105 41.111 39.000 0.008 0.000 1.240 25 F HN 0.634 8.862 8.300 0.048 0.101 0.519 26 G N -0.169 108.756 108.800 0.208 0.000 3.311 26 G HA2 0.017 4.014 3.960 0.062 0.000 0.169 26 G HA3 0.017 4.015 3.960 0.063 0.000 0.169 26 G C -1.091 173.858 174.900 0.080 0.000 1.852 26 G CA -0.393 44.764 45.100 0.094 0.000 1.010 26 G HN 0.106 8.548 8.290 0.253 0.000 0.530 27 K N 0.919 121.350 120.400 0.050 0.000 2.155 27 K HA 0.010 4.372 4.320 0.071 0.000 0.240 27 K C -0.832 175.794 176.600 0.043 0.000 1.193 27 K CA 0.094 56.416 56.287 0.059 0.000 1.104 27 K CB -1.860 30.687 32.500 0.078 0.000 1.558 27 K HN 0.228 8.501 8.250 0.038 0.000 0.313 28 M N 2.621 122.238 119.600 0.029 0.000 2.073 28 M HA -0.195 4.254 4.480 -0.051 0.000 0.259 28 M C 1.031 177.316 176.300 -0.025 0.000 1.079 28 M CA 2.777 58.059 55.300 -0.030 0.000 1.131 28 M CB 0.556 33.111 32.600 -0.074 0.000 1.316 28 M HN 0.029 8.302 8.290 0.056 0.051 0.415 29 D N -3.196 117.200 120.400 -0.005 0.000 2.908 29 D HA 0.117 4.744 4.640 -0.021 0.000 0.361 29 D C -1.940 174.375 176.300 0.025 0.000 1.416 29 D CA 0.014 54.008 54.000 -0.011 0.000 0.796 29 D CB 0.297 41.074 40.800 -0.039 0.000 1.185 29 D HN 0.029 8.407 8.370 0.014 0.000 0.451 30 c N -2.495 116.133 118.600 0.047 0.000 3.316 30 c HA 0.410 5.009 4.570 0.048 0.000 0.360 30 c C -1.183 172.933 174.090 0.044 0.000 1.560 30 c CA -1.918 54.453 56.329 0.070 0.000 1.229 30 c CB 4.001 46.609 42.510 0.163 0.000 1.823 30 c HN -0.245 8.012 8.230 0.045 0.000 0.440 31 R N -0.364 120.123 120.500 -0.023 0.000 2.668 31 R HA 0.115 4.455 4.340 0.001 0.000 0.268 31 R C 1.383 177.730 176.300 0.078 0.000 1.232 31 R CA -0.146 55.922 56.100 -0.053 0.000 1.166 31 R CB 0.417 30.542 30.300 -0.291 0.000 1.179 31 R HN 0.226 8.461 8.270 -0.058 0.000 0.606 32 W N 0.404 121.654 121.300 -0.084 0.000 2.353 32 W HA -0.222 4.441 4.660 0.006 0.000 0.319 32 W C -0.355 176.193 176.519 0.049 0.000 1.207 32 W CA 2.334 59.670 57.345 -0.014 0.000 1.291 32 W CB -0.347 29.097 29.460 -0.027 0.000 1.159 32 W HN 0.393 8.691 8.180 0.197 0.000 0.478 33 R N -4.888 115.604 120.500 -0.013 0.000 2.323 33 R HA -0.020 4.154 4.340 -0.277 0.000 0.198 33 R C -1.205 175.266 176.300 0.284 0.000 0.988 33 R CA 0.164 56.264 56.100 0.000 0.000 1.041 33 R CB -0.692 29.716 30.300 0.179 0.000 0.926 33 R HN -0.155 8.196 8.270 0.135 0.000 0.476 34 W N -2.212 119.061 121.300 -0.045 0.000 2.578 34 W HA 0.227 4.978 4.660 0.009 -0.086 0.346 34 W C -1.194 175.313 176.519 -0.020 0.000 1.075 34 W CA -2.729 54.614 57.345 -0.005 0.000 1.233 34 W CB 1.992 31.470 29.460 0.031 0.000 1.358 34 W HN -0.760 7.443 8.180 0.179 0.084 0.574 35 K N -4.131 116.395 120.400 0.210 0.000 2.508 35 K HA 0.619 5.172 4.320 0.124 -0.158 0.260 35 K C -1.460 175.216 176.600 0.127 0.000 0.949 35 K CA -2.180 54.187 56.287 0.133 0.000 0.834 35 K CB 3.936 36.485 32.500 0.081 0.000 1.365 35 K HN 0.815 9.181 8.250 0.194 0.000 0.437 36 c N 1.643 120.324 118.600 0.136 0.000 2.325 36 c HA 0.512 5.229 4.570 0.029 -0.130 0.347 36 c C 0.197 174.408 174.090 0.201 0.000 1.263 36 c CA 0.566 56.975 56.329 0.132 0.000 1.806 36 c CB -1.283 41.315 42.510 0.146 0.000 2.405 36 c HN 0.318 8.639 8.230 0.151 0.000 0.537 37 c N 6.797 125.518 118.600 0.201 0.000 2.595 37 c HA -0.023 4.607 4.570 0.100 0.000 0.384 37 c C -1.255 172.907 174.090 0.120 0.000 1.289 37 c CA 0.097 56.535 56.329 0.181 0.000 2.372 37 c CB 1.429 44.124 42.510 0.308 0.000 2.593 37 c HN 0.589 8.917 8.230 0.165 0.000 0.639 38 K N 5.162 125.526 120.400 -0.060 0.000 2.274 38 K HA 0.470 4.773 4.320 -0.028 0.000 0.262 38 K C -0.966 175.593 176.600 -0.068 0.000 0.961 38 K CA -0.610 55.561 56.287 -0.194 0.000 0.833 38 K CB 1.852 33.914 32.500 -0.730 0.000 1.102 38 K HN 0.386 8.506 8.250 -0.073 0.087 0.436 39 K N 5.748 126.156 120.400 0.013 0.000 3.003 39 K HA 0.229 4.542 4.320 -0.012 0.000 0.213 39 K C 0.086 176.705 176.600 0.032 0.000 1.785 39 K CA 0.105 56.404 56.287 0.020 0.000 1.275 39 K CB 1.290 33.822 32.500 0.053 0.000 2.112 39 K HN 0.171 8.464 8.250 0.072 0.000 0.542 40 G N 0.707 109.540 108.800 0.055 0.000 3.465 40 G HA2 -0.228 3.753 3.960 0.036 0.000 0.196 40 G HA3 -0.228 3.768 3.960 0.060 0.000 0.196 40 G C -0.494 174.423 174.900 0.029 0.000 1.170 40 G CA 0.191 45.318 45.100 0.045 0.000 0.887 40 G HN -0.049 8.285 8.290 0.072 0.000 0.444 41 S N 3.390 119.109 115.700 0.032 0.000 3.983 41 S HA 0.075 4.552 4.470 0.012 0.000 0.194 41 S C 0.540 175.161 174.600 0.035 0.000 1.464 41 S CA -1.350 56.865 58.200 0.025 0.000 1.021 41 S CB -1.259 61.956 63.200 0.025 0.000 1.424 41 S HN -0.072 8.260 8.310 0.037 0.000 0.473 42 G N 0.000 108.802 108.800 0.003 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.862 3.960 -0.163 0.000 0.244 42 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 42 G HN 0.000 8.203 8.290 -0.015 0.078 0.925