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 2jv5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIYKGVIQAI QKSDEGHPFR AYLESEVAIS EELVQKYSNS ALGHVNCTIK DATA SEQUENCE ELRR 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 R HA 0.000 4.368 4.340 0.046 0.000 0.208 1 R C 0.000 176.385 176.300 0.142 0.000 0.893 1 R CA 0.000 56.154 56.100 0.089 0.000 0.921 1 R CB 0.000 30.380 30.300 0.133 0.000 0.687 2 I N -0.906 119.720 120.570 0.094 0.000 2.182 2 I HA -0.429 3.797 4.170 0.094 0.000 0.248 2 I C 1.079 177.318 176.117 0.205 0.000 1.073 2 I CA 1.665 63.029 61.300 0.106 0.000 1.335 2 I CB -0.447 37.592 38.000 0.065 0.000 1.031 2 I HN -0.001 8.245 8.210 0.059 0.000 0.420 3 Y N -1.069 119.235 120.300 0.006 0.000 2.742 3 Y HA -0.629 3.924 4.550 0.004 0.000 0.485 3 Y C 1.124 177.027 175.900 0.006 0.000 1.119 3 Y CA 3.291 61.394 58.100 0.005 0.000 2.917 3 Y CB -1.777 36.686 38.460 0.004 0.000 0.951 3 Y HN -0.121 8.209 8.280 0.081 -0.001 0.562 4 K N -0.601 119.946 120.400 0.245 0.000 2.026 4 K HA -0.184 4.235 4.320 0.164 0.000 0.208 4 K C 1.839 178.492 176.600 0.089 0.000 1.048 4 K CA 2.199 58.572 56.287 0.144 0.000 0.929 4 K CB -0.061 32.495 32.500 0.094 0.000 0.713 4 K HN 0.154 8.471 8.250 0.234 0.074 0.439 5 G N -0.226 108.617 108.800 0.073 0.000 3.943 5 G HA2 0.095 4.081 3.960 0.044 0.000 0.275 5 G HA3 0.095 4.081 3.960 0.044 0.000 0.275 5 G C -0.907 174.006 174.900 0.023 0.000 1.234 5 G CA -1.548 43.579 45.100 0.045 0.000 1.522 5 G HN -0.100 8.240 8.290 0.084 0.000 0.636 6 V N -1.262 118.657 119.914 0.008 0.000 3.751 6 V HA 0.055 4.153 4.120 -0.036 0.000 0.274 6 V C 0.005 176.086 176.094 -0.022 0.000 0.960 6 V CA -1.320 60.962 62.300 -0.030 0.000 0.960 6 V CB 0.731 32.508 31.823 -0.077 0.000 1.244 6 V HN -0.678 7.457 8.190 0.022 0.068 0.417 7 I N -4.567 115.982 120.570 -0.035 0.000 2.233 7 I HA -0.161 3.998 4.170 -0.019 0.000 0.243 7 I C 1.498 177.601 176.117 -0.024 0.000 1.093 7 I CA 2.812 64.096 61.300 -0.027 0.000 1.380 7 I CB -0.649 37.332 38.000 -0.031 0.000 1.067 7 I HN -0.233 7.946 8.210 -0.052 0.000 0.413 8 Q N 0.563 120.346 119.800 -0.029 0.000 2.234 8 Q HA -0.354 3.972 4.340 -0.023 0.000 0.206 8 Q C 1.659 177.649 176.000 -0.017 0.000 0.980 8 Q CA 2.817 58.606 55.803 -0.023 0.000 0.869 8 Q CB -1.139 27.585 28.738 -0.024 0.000 0.912 8 Q HN 0.152 8.399 8.270 -0.039 0.000 0.436 9 A N 0.676 123.490 122.820 -0.010 0.000 2.042 9 A HA -0.318 4.006 4.320 0.006 0.000 0.222 9 A C 2.018 179.593 177.584 -0.014 0.000 1.167 9 A CA 2.484 54.521 52.037 0.000 0.000 0.649 9 A CB -1.056 17.953 19.000 0.015 0.000 0.809 9 A HN 0.232 8.238 8.150 -0.013 0.137 0.457 10 I N -0.776 119.783 120.570 -0.019 0.000 2.423 10 I HA -0.552 3.603 4.170 -0.025 0.000 0.254 10 I C 1.595 177.683 176.117 -0.049 0.000 1.151 10 I CA 3.764 65.047 61.300 -0.028 0.000 1.421 10 I CB -0.201 37.787 38.000 -0.021 0.000 1.079 10 I HN 0.183 8.227 8.210 -0.016 0.157 0.431 11 Q N 0.324 120.098 119.800 -0.043 0.000 2.325 11 Q HA -0.434 3.879 4.340 -0.045 0.000 0.211 11 Q C 1.960 177.907 176.000 -0.088 0.000 0.988 11 Q CA 3.510 59.283 55.803 -0.050 0.000 0.887 11 Q CB -0.295 28.424 28.738 -0.032 0.000 0.915 11 Q HN 0.771 8.857 8.270 -0.031 0.166 0.440 12 K N -1.152 119.174 120.400 -0.122 0.000 2.173 12 K HA -0.387 3.800 4.320 -0.222 0.000 0.207 12 K C 1.726 178.110 176.600 -0.360 0.000 1.046 12 K CA 2.800 58.921 56.287 -0.276 0.000 0.929 12 K CB -0.775 31.539 32.500 -0.310 0.000 0.720 12 K HN -0.069 7.966 8.250 -0.086 0.163 0.453 13 S N -1.481 114.096 115.700 -0.205 0.000 2.399 13 S HA -0.262 4.105 4.470 -0.172 0.000 0.231 13 S C 2.316 176.854 174.600 -0.104 0.000 1.022 13 S CA 2.743 60.858 58.200 -0.141 0.000 0.983 13 S CB -0.246 62.911 63.200 -0.071 0.000 0.803 13 S HN 0.373 8.461 8.310 -0.141 0.137 0.480 14 D N 1.883 122.230 120.400 -0.088 0.000 2.224 14 D HA -0.068 4.548 4.640 -0.039 0.000 0.205 14 D C 1.147 177.417 176.300 -0.051 0.000 0.965 14 D CA 2.150 56.119 54.000 -0.053 0.000 0.852 14 D CB 0.242 41.019 40.800 -0.039 0.000 0.947 14 D HN 0.323 8.480 8.370 -0.092 0.158 0.494 15 E N -3.346 116.805 120.200 -0.083 0.000 2.478 15 E HA -0.137 4.204 4.350 -0.016 0.000 0.198 15 E C 0.221 176.808 176.600 -0.021 0.000 1.046 15 E CA -0.145 56.228 56.400 -0.046 0.000 0.870 15 E CB -0.155 29.522 29.700 -0.038 0.000 0.818 15 E HN -0.815 7.329 8.360 -0.130 0.138 0.527 16 G N -0.181 108.587 108.800 -0.054 0.000 2.334 16 G HA2 -0.444 3.512 3.960 -0.006 0.000 0.279 16 G HA3 -0.444 3.530 3.960 0.024 0.000 0.279 16 G C -0.028 174.919 174.900 0.078 0.000 0.918 16 G CA 0.498 45.601 45.100 0.004 0.000 1.314 16 G HN -0.650 7.386 8.290 -0.089 0.201 0.463 17 H N 2.582 121.641 119.070 -0.019 0.000 3.107 17 H HA -0.269 4.234 4.556 -0.088 0.000 0.342 17 H C -0.274 175.059 175.328 0.010 0.000 1.076 17 H CA -0.852 55.151 56.048 -0.075 0.000 1.356 17 H CB -0.118 29.484 29.762 -0.266 0.000 1.281 17 H HN -0.242 7.974 8.280 -0.107 0.000 0.604 18 P HA -0.083 4.441 4.420 0.173 0.000 0.204 18 P C -0.874 176.609 177.300 0.304 0.000 1.215 18 P CA 1.291 64.490 63.100 0.165 0.000 0.908 18 P CB 0.913 32.673 31.700 0.100 0.000 0.738 19 F N -6.950 113.050 119.950 0.083 0.000 1.733 19 F HA -0.005 4.698 4.527 0.293 0.000 0.384 19 F C -0.619 175.250 175.800 0.116 0.000 1.044 19 F CA 1.634 59.727 58.000 0.154 0.000 1.119 19 F CB 0.101 39.162 39.000 0.101 0.000 1.614 19 F HN -0.788 7.621 8.300 0.181 0.000 0.334 20 R N 2.136 122.828 120.500 0.321 0.000 2.120 20 R HA -0.156 4.335 4.340 0.252 0.000 0.234 20 R C 1.242 177.591 176.300 0.082 0.000 1.123 20 R CA 2.677 58.890 56.100 0.188 0.000 0.975 20 R CB -1.439 28.922 30.300 0.103 0.000 0.866 20 R HN 0.296 8.731 8.270 0.275 0.000 0.446 21 A N -2.339 120.471 122.820 -0.017 0.000 1.978 21 A HA -0.153 4.097 4.320 -0.118 0.000 0.220 21 A C 1.496 178.990 177.584 -0.150 0.000 1.170 21 A CA 2.535 54.472 52.037 -0.167 0.000 0.636 21 A CB -0.955 17.815 19.000 -0.383 0.000 0.810 21 A HN 0.387 8.517 8.150 -0.010 0.014 0.448 22 Y N -2.431 117.817 120.300 -0.086 0.000 2.263 22 Y HA -0.213 4.289 4.550 -0.081 0.000 0.292 22 Y C 2.326 178.206 175.900 -0.034 0.000 1.130 22 Y CA 1.844 59.896 58.100 -0.080 0.000 1.179 22 Y CB 0.158 38.534 38.460 -0.140 0.000 0.998 22 Y HN -0.703 7.486 8.280 0.052 0.122 0.532 23 L N 1.405 122.735 121.223 0.179 0.000 2.012 23 L HA -0.383 4.029 4.340 0.120 0.000 0.210 23 L C 1.718 178.637 176.870 0.081 0.000 1.073 23 L CA 3.303 58.221 54.840 0.129 0.000 0.748 23 L CB -1.398 40.749 42.059 0.146 0.000 0.891 23 L HN -0.456 7.793 8.230 0.198 0.100 0.431 24 E N -1.014 119.220 120.200 0.057 0.000 2.219 24 E HA -0.387 3.981 4.350 0.029 0.000 0.198 24 E C 2.063 178.682 176.600 0.031 0.000 0.998 24 E CA 3.321 59.738 56.400 0.029 0.000 0.818 24 E CB -0.712 28.988 29.700 0.001 0.000 0.741 24 E HN 0.001 8.393 8.360 0.053 0.000 0.477 25 S N -0.100 115.631 115.700 0.052 0.000 2.462 25 S HA -0.305 4.190 4.470 0.040 0.000 0.243 25 S C 1.443 176.072 174.600 0.047 0.000 1.003 25 S CA 2.896 61.131 58.200 0.059 0.000 0.970 25 S CB -0.490 62.780 63.200 0.116 0.000 0.762 25 S HN -0.307 7.880 8.310 0.072 0.167 0.510 26 E N 0.691 120.918 120.200 0.045 0.000 2.209 26 E HA -0.326 4.043 4.350 0.032 0.000 0.196 26 E C 1.882 178.497 176.600 0.026 0.000 0.993 26 E CA 2.781 59.201 56.400 0.034 0.000 0.819 26 E CB -0.617 29.104 29.700 0.034 0.000 0.745 26 E HN 0.257 8.466 8.360 0.051 0.182 0.477 27 V N -0.645 119.283 119.914 0.023 0.000 2.548 27 V HA -0.318 3.811 4.120 0.015 0.000 0.249 27 V C 1.847 177.951 176.094 0.017 0.000 1.055 27 V CA 3.932 66.242 62.300 0.016 0.000 1.065 27 V CB -0.156 31.675 31.823 0.012 0.000 0.681 27 V HN 0.362 8.424 8.190 0.025 0.143 0.462 28 A N 0.088 122.921 122.820 0.021 0.000 1.872 28 A HA -0.209 4.122 4.320 0.018 0.000 0.214 28 A C 1.796 179.394 177.584 0.024 0.000 1.187 28 A CA 3.028 55.078 52.037 0.022 0.000 0.614 28 A CB -0.872 18.144 19.000 0.027 0.000 0.826 28 A HN -0.406 7.640 8.150 0.024 0.119 0.442 29 I N -4.362 116.224 120.570 0.026 0.000 2.264 29 I HA -0.529 3.656 4.170 0.025 0.000 0.248 29 I C 1.396 177.526 176.117 0.021 0.000 1.111 29 I CA 3.516 64.830 61.300 0.024 0.000 1.382 29 I CB -0.445 37.569 38.000 0.022 0.000 1.060 29 I HN 0.317 8.545 8.210 0.029 0.000 0.418 30 S N 0.564 116.275 115.700 0.019 0.000 2.374 30 S HA -0.404 4.075 4.470 0.015 0.000 0.227 30 S C 2.133 176.742 174.600 0.015 0.000 1.037 30 S CA 3.933 62.142 58.200 0.015 0.000 1.024 30 S CB -1.109 62.098 63.200 0.012 0.000 0.861 30 S HN -0.007 8.238 8.310 0.019 0.077 0.456 31 E N 1.370 121.580 120.200 0.016 0.000 2.072 31 E HA -0.209 4.146 4.350 0.008 0.000 0.191 31 E C 2.181 178.797 176.600 0.027 0.000 0.985 31 E CA 2.500 58.909 56.400 0.016 0.000 0.801 31 E CB -0.304 29.404 29.700 0.014 0.000 0.750 31 E HN -0.554 7.712 8.360 0.017 0.104 0.452 32 E N 0.388 120.607 120.200 0.031 0.000 2.072 32 E HA -0.301 4.079 4.350 0.049 0.000 0.191 32 E C 2.453 179.083 176.600 0.050 0.000 0.985 32 E CA 2.654 59.078 56.400 0.041 0.000 0.801 32 E CB 0.059 29.779 29.700 0.032 0.000 0.750 32 E HN -0.554 7.741 8.360 0.027 0.082 0.452 33 L N -0.222 121.023 121.223 0.037 0.000 2.021 33 L HA -0.401 3.958 4.340 0.032 0.000 0.215 33 L C 2.085 178.991 176.870 0.059 0.000 1.074 33 L CA 3.547 58.409 54.840 0.036 0.000 0.760 33 L CB -0.165 41.908 42.059 0.023 0.000 0.889 33 L HN 0.685 8.801 8.230 0.029 0.131 0.433 34 V N -3.862 116.082 119.914 0.050 0.000 2.407 34 V HA -0.483 3.662 4.120 0.042 0.000 0.248 34 V C 2.766 178.950 176.094 0.150 0.000 1.055 34 V CA 3.787 66.114 62.300 0.045 0.000 1.049 34 V CB -0.550 31.263 31.823 -0.016 0.000 0.662 34 V HN -0.835 7.383 8.190 0.033 -0.009 0.455 35 Q N -0.538 119.365 119.800 0.171 0.000 2.297 35 Q HA -0.220 4.403 4.340 0.472 0.000 0.204 35 Q C 2.288 178.465 176.000 0.296 0.000 0.962 35 Q CA 2.884 58.871 55.803 0.307 0.000 0.879 35 Q CB -0.565 28.267 28.738 0.157 0.000 0.947 35 Q HN -0.635 7.569 8.270 0.102 0.128 0.462 36 K N -0.428 120.069 120.400 0.162 0.000 2.211 36 K HA -0.244 4.078 4.320 0.004 0.000 0.204 36 K C 1.829 178.440 176.600 0.017 0.000 1.047 36 K CA 1.461 57.780 56.287 0.053 0.000 0.935 36 K CB -1.246 31.271 32.500 0.028 0.000 0.728 36 K HN 0.442 8.607 8.250 0.132 0.165 0.452 37 Y N -1.059 119.225 120.300 -0.028 0.000 2.271 37 Y HA -0.442 4.081 4.550 -0.046 0.000 0.284 37 Y C 1.703 177.589 175.900 -0.022 0.000 1.189 37 Y CA 1.800 59.883 58.100 -0.028 0.000 1.229 37 Y CB -1.577 36.876 38.460 -0.013 0.000 0.973 37 Y HN -0.503 7.885 8.280 0.402 0.133 0.537 38 S N 0.208 115.316 115.700 -0.986 0.000 2.387 38 S HA -0.396 3.329 4.470 -1.242 0.000 0.230 38 S C 2.814 177.189 174.600 -0.376 0.000 1.035 38 S CA 3.353 61.032 58.200 -0.869 0.000 1.014 38 S CB -0.569 62.295 63.200 -0.561 0.000 0.836 38 S HN -0.225 7.522 8.310 -0.693 0.147 0.466 39 N N 0.826 119.384 118.700 -0.237 0.000 2.223 39 N HA -0.174 4.491 4.740 -0.127 0.000 0.185 39 N C 1.924 177.363 175.510 -0.119 0.000 1.016 39 N CA 3.000 55.965 53.050 -0.140 0.000 0.863 39 N CB -0.071 38.355 38.487 -0.102 0.000 0.983 39 N HN 0.721 8.850 8.380 -0.214 0.122 0.429 40 S N -0.067 115.557 115.700 -0.126 0.000 2.493 40 S HA -0.244 4.173 4.470 -0.087 0.000 0.243 40 S C 0.823 175.407 174.600 -0.026 0.000 0.991 40 S CA 2.417 60.576 58.200 -0.068 0.000 0.957 40 S CB -0.630 62.559 63.200 -0.019 0.000 0.756 40 S HN -0.132 7.938 8.310 -0.149 0.150 0.521 41 A N 1.329 124.102 122.820 -0.079 0.000 1.978 41 A HA -0.164 4.141 4.320 -0.025 0.000 0.220 41 A C 1.759 179.331 177.584 -0.020 0.000 1.170 41 A CA 2.097 54.102 52.037 -0.053 0.000 0.636 41 A CB -0.082 18.861 19.000 -0.095 0.000 0.810 41 A HN -0.293 7.572 8.150 -0.143 0.199 0.448 42 L N -2.849 118.359 121.223 -0.024 0.000 2.821 42 L HA -0.052 4.285 4.340 -0.005 0.000 0.239 42 L C 0.936 177.820 176.870 0.024 0.000 1.391 42 L CA -2.210 52.627 54.840 -0.006 0.000 1.231 42 L CB -3.778 38.272 42.059 -0.016 0.000 1.598 42 L HN -0.288 7.802 8.230 -0.044 0.113 0.428 43 G N 1.550 110.374 108.800 0.040 0.000 3.329 43 G HA2 -0.377 3.617 3.960 0.057 0.000 0.220 43 G HA3 -0.377 3.621 3.960 0.064 0.000 0.220 43 G C -0.950 174.049 174.900 0.165 0.000 1.358 43 G CA 0.515 45.659 45.100 0.072 0.000 0.856 43 G HN 0.386 8.605 8.290 0.029 0.089 0.551 44 H N -1.661 117.408 119.070 -0.002 0.000 2.931 44 H HA -0.135 4.505 4.556 0.006 -0.081 0.307 44 H C -1.879 173.451 175.328 0.002 0.000 1.310 44 H CA -0.171 55.880 56.048 0.005 0.000 1.840 44 H CB 0.428 30.197 29.762 0.012 0.000 2.266 44 H HN -0.733 7.543 8.280 0.106 0.068 0.479 45 V N 0.343 120.022 119.914 -0.391 0.000 4.945 45 V HA -0.027 4.008 4.120 -0.142 0.000 0.130 45 V C -0.015 175.908 176.094 -0.284 0.000 1.286 45 V CA 0.263 62.421 62.300 -0.237 0.000 0.949 45 V CB 1.249 33.031 31.823 -0.069 0.000 1.082 45 V HN 0.062 7.946 8.190 -0.511 0.000 0.653 46 N N 1.841 120.415 118.700 -0.210 0.000 2.270 46 N HA -0.147 4.530 4.740 -0.105 0.000 0.181 46 N C 1.493 176.909 175.510 -0.157 0.000 1.016 46 N CA 3.014 55.981 53.050 -0.139 0.000 0.870 46 N CB -0.637 37.797 38.487 -0.088 0.000 0.979 46 N HN 0.187 8.461 8.380 -0.176 0.000 0.431 47 C N -1.453 117.698 119.300 -0.248 0.000 2.411 47 C HA -0.340 4.101 4.460 -0.033 0.000 0.279 47 C C 1.174 176.072 174.990 -0.152 0.000 1.288 47 C CA 2.771 61.690 59.018 -0.165 0.000 1.764 47 C CB -0.440 27.223 27.740 -0.127 0.000 1.974 47 C HN 0.272 8.300 8.230 -0.318 0.011 0.498 48 T N 0.748 115.118 114.554 -0.307 0.000 2.803 48 T HA -0.291 4.109 4.350 0.083 0.000 0.269 48 T C 1.669 176.360 174.700 -0.015 0.000 1.052 48 T CA 3.933 65.994 62.100 -0.065 0.000 1.136 48 T CB -0.141 68.712 68.868 -0.025 0.000 0.864 48 T HN -0.672 7.094 8.240 -0.566 0.134 0.467 49 I N 0.838 121.382 120.570 -0.042 0.000 2.439 49 I HA -0.298 3.870 4.170 -0.002 0.000 0.251 49 I C 1.134 177.252 176.117 0.002 0.000 1.139 49 I CA 1.212 62.504 61.300 -0.013 0.000 1.438 49 I CB -0.384 37.605 38.000 -0.018 0.000 1.085 49 I HN 0.048 8.071 8.210 -0.082 0.138 0.427 50 K N -0.464 119.937 120.400 0.002 0.000 2.160 50 K HA -0.474 3.858 4.320 0.019 0.000 0.206 50 K C 1.717 178.329 176.600 0.020 0.000 1.047 50 K CA 3.693 59.991 56.287 0.018 0.000 0.930 50 K CB -0.705 31.814 32.500 0.031 0.000 0.720 50 K HN -0.430 7.690 8.250 -0.015 0.120 0.450 51 E N -1.572 118.644 120.200 0.026 0.000 2.171 51 E HA -0.289 4.079 4.350 0.031 0.000 0.197 51 E C 1.679 178.292 176.600 0.021 0.000 0.997 51 E CA 2.290 58.708 56.400 0.030 0.000 0.810 51 E CB -0.513 29.211 29.700 0.041 0.000 0.738 51 E HN -0.743 7.508 8.360 0.026 0.125 0.467 52 L N -1.493 119.740 121.223 0.017 0.000 1.989 52 L HA -0.333 4.016 4.340 0.015 0.000 0.211 52 L C 1.948 178.826 176.870 0.013 0.000 1.071 52 L CA 2.809 57.657 54.840 0.015 0.000 0.749 52 L CB -0.133 41.933 42.059 0.012 0.000 0.890 52 L HN 0.271 8.356 8.230 0.016 0.155 0.431 53 R N -3.036 117.472 120.500 0.012 0.000 2.105 53 R HA -0.221 4.125 4.340 0.010 0.000 0.239 53 R C 0.844 177.150 176.300 0.009 0.000 1.135 53 R CA 0.392 56.498 56.100 0.010 0.000 0.967 53 R CB -0.214 30.091 30.300 0.008 0.000 0.861 53 R HN -0.351 7.927 8.270 0.013 0.000 0.442 54 R N 0.000 120.506 120.500 0.010 0.000 2.786 54 R HA 0.000 4.347 4.340 0.012 0.000 0.208 54 R CA 0.000 56.106 56.100 0.010 0.000 0.921 54 R CB 0.000 30.306 30.300 0.010 0.000 0.687 54 R HN 0.000 8.186 8.270 0.013 0.092 0.535