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 3ofr_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.905 174.900 0.008 0.000 0.946 3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 I N -1.985 118.590 120.570 0.008 0.000 3.986 4 I HA -0.322 3.848 4.170 -0.000 0.000 0.129 4 I C 0.965 177.087 176.117 0.009 0.000 0.493 4 I CA 2.114 63.418 61.300 0.008 0.000 1.177 4 I CB -0.840 37.165 38.000 0.007 0.000 1.035 4 I HN 0.617 nan 8.210 nan 0.000 0.211 5 R N 3.915 124.421 120.500 0.011 0.000 2.401 5 R HA 0.270 4.610 4.340 -0.000 0.000 0.299 5 R C -0.124 176.185 176.300 0.015 0.000 1.064 5 R CA -0.124 55.984 56.100 0.013 0.000 1.000 5 R CB 0.599 30.907 30.300 0.013 0.000 0.973 5 R HN 0.472 nan 8.270 nan 0.000 0.438 6 E N 3.654 123.864 120.200 0.017 0.000 2.283 6 E HA 0.133 4.483 4.350 -0.000 0.000 0.271 6 E C -0.770 175.844 176.600 0.025 0.000 1.031 6 E CA -0.815 55.596 56.400 0.018 0.000 0.868 6 E CB 1.320 31.030 29.700 0.017 0.000 1.094 6 E HN 0.419 nan 8.360 nan 0.000 0.401 7 K N 2.054 122.471 120.400 0.027 0.000 2.310 7 K HA 0.182 4.502 4.320 -0.000 0.000 0.290 7 K C -0.071 176.555 176.600 0.043 0.000 1.077 7 K CA -0.242 56.068 56.287 0.038 0.000 0.922 7 K CB 0.373 32.897 32.500 0.040 0.000 1.057 7 K HN 0.237 nan 8.250 nan 0.000 0.479 8 I N 3.133 123.734 120.570 0.053 0.000 3.244 8 I HA 0.259 4.429 4.170 -0.000 0.000 0.314 8 I C 0.236 176.407 176.117 0.090 0.000 1.043 8 I CA -0.518 60.818 61.300 0.060 0.000 1.099 8 I CB 0.739 38.775 38.000 0.060 0.000 1.449 8 I HN 0.569 nan 8.210 nan 0.000 0.625 9 K N 3.072 123.536 120.400 0.106 0.000 2.695 9 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 9 K C -1.583 175.137 176.600 0.199 0.000 1.016 9 K CA -0.441 55.949 56.287 0.172 0.000 0.928 9 K CB 0.427 32.990 32.500 0.105 0.000 1.235 9 K HN 0.437 nan 8.250 nan 0.000 0.467 10 L N 1.961 123.349 121.223 0.274 0.000 2.349 10 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 10 L C -0.051 177.145 176.870 0.544 0.000 1.115 10 L CA -1.157 53.876 54.840 0.322 0.000 0.820 10 L CB 1.085 43.290 42.059 0.244 0.000 1.135 10 L HN 0.246 nan 8.230 nan 0.000 0.445 11 V N 1.366 121.547 119.914 0.444 0.000 2.604 11 V HA 0.253 4.373 4.120 -0.000 0.000 0.305 11 V C 0.264 176.319 176.094 -0.064 0.000 1.043 11 V CA -0.688 61.822 62.300 0.349 0.000 0.888 11 V CB 1.795 33.697 31.823 0.133 0.000 0.995 11 V HN 0.832 nan 8.190 nan 0.000 0.429 12 S N 2.386 117.831 115.700 -0.424 0.000 2.525 12 S HA 0.024 4.494 4.470 -0.000 0.000 0.285 12 S C 1.654 175.983 174.600 -0.452 0.000 1.283 12 S CA 0.287 57.853 58.200 -1.057 0.000 1.072 12 S CB 0.722 63.571 63.200 -0.585 0.000 0.867 12 S HN 1.225 nan 8.310 nan 0.000 0.492 13 S N 5.141 120.590 115.700 -0.418 0.000 2.399 13 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 13 S C 1.039 175.551 174.600 -0.147 0.000 1.022 13 S CA 0.595 58.676 58.200 -0.199 0.000 0.983 13 S CB -0.736 62.378 63.200 -0.143 0.000 0.803 13 S HN 1.053 nan 8.310 nan 0.000 0.480 14 A N 1.165 123.884 122.820 -0.169 0.000 2.387 14 A HA 0.588 4.908 4.320 -0.000 0.000 0.251 14 A C 1.678 179.213 177.584 -0.082 0.000 1.113 14 A CA 0.059 52.030 52.037 -0.109 0.000 0.794 14 A CB -0.973 17.961 19.000 -0.110 0.000 1.069 14 A HN 0.527 nan 8.150 nan 0.000 0.506 15 G N -0.115 108.655 108.800 -0.051 0.000 2.806 15 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 15 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 15 G C 1.031 175.921 174.900 -0.016 0.000 1.331 15 G CA 2.429 47.512 45.100 -0.030 0.000 0.807 15 G HN 2.434 nan 8.290 nan 0.000 0.644 16 T N -1.296 113.256 114.554 -0.002 0.000 0.805 16 T HA 0.017 4.367 4.350 -0.000 0.000 0.748 16 T C 1.032 175.781 174.700 0.081 0.000 0.992 16 T CA 0.928 63.051 62.100 0.039 0.000 3.911 16 T CB -0.515 68.375 68.868 0.037 0.000 2.214 16 T HN 1.290 nan 8.240 nan 0.000 0.395 17 G N 3.085 111.946 108.800 0.102 0.000 3.340 17 G HA2 0.104 4.064 3.960 -0.000 0.000 0.240 17 G HA3 0.104 4.064 3.960 -0.000 0.000 0.240 17 G C 0.491 175.551 174.900 0.266 0.000 1.327 17 G CA -0.094 45.084 45.100 0.130 0.000 1.170 17 G HN 1.080 nan 8.290 nan 0.000 0.520 18 H N 0.453 119.641 119.070 0.196 0.000 2.482 18 H HA 0.584 5.140 4.556 0.000 0.000 0.344 18 H C -0.815 174.830 175.328 0.529 0.000 1.151 18 H CA -0.496 55.715 56.048 0.272 0.000 1.300 18 H CB 1.198 31.055 29.762 0.158 0.000 1.494 18 H HN 0.146 nan 8.280 nan 0.000 0.542 19 F N 1.700 121.736 119.950 0.143 0.000 2.708 19 F HA 0.349 4.876 4.527 -0.000 0.000 0.309 19 F C -2.219 173.645 175.800 0.107 0.000 1.120 19 F CA -1.269 56.974 58.000 0.406 0.000 0.978 19 F CB 0.215 39.328 39.000 0.188 0.000 1.283 19 F HN 0.314 nan 8.300 nan 0.000 0.439 20 Y N 0.324 120.679 120.300 0.092 0.000 2.392 20 Y HA 0.642 5.192 4.550 -0.000 0.000 0.323 20 Y C 0.556 176.504 175.900 0.081 0.000 1.291 20 Y CA -0.502 57.556 58.100 -0.071 0.000 1.345 20 Y CB 1.865 40.237 38.460 -0.146 0.000 1.320 20 Y HN 0.834 nan 8.280 nan 0.000 0.518 21 T N 0.187 114.844 114.554 0.172 0.000 2.937 21 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 21 T C -0.624 174.147 174.700 0.118 0.000 0.991 21 T CA -0.236 61.965 62.100 0.169 0.000 0.990 21 T CB 1.144 70.083 68.868 0.119 0.000 0.991 21 T HN 0.815 nan 8.240 nan 0.000 0.440 22 T N 2.373 116.993 114.554 0.110 0.000 2.597 22 T HA 0.846 5.196 4.350 -0.000 0.000 0.247 22 T C -1.142 173.594 174.700 0.060 0.000 0.894 22 T CA 0.280 62.425 62.100 0.074 0.000 1.250 22 T CB 1.096 70.002 68.868 0.064 0.000 1.600 22 T HN 1.070 nan 8.240 nan 0.000 0.456 23 T N 0.265 114.847 114.554 0.046 0.000 2.885 23 T HA 0.707 5.057 4.350 -0.000 0.000 0.322 23 T C -1.633 173.086 174.700 0.030 0.000 1.387 23 T CA -0.981 61.141 62.100 0.037 0.000 1.041 23 T CB 1.769 70.655 68.868 0.030 0.000 1.287 23 T HN 0.940 nan 8.240 nan 0.000 0.491 24 K N 0.772 121.188 120.400 0.027 0.000 2.512 24 K HA 0.583 4.903 4.320 -0.000 0.000 0.263 24 K C -1.062 175.549 176.600 0.018 0.000 0.966 24 K CA -1.021 55.279 56.287 0.022 0.000 0.851 24 K CB 1.729 34.242 32.500 0.022 0.000 1.395 24 K HN 0.438 nan 8.250 nan 0.000 0.440 25 N N 2.220 120.929 118.700 0.015 0.000 2.406 25 N HA -0.035 4.705 4.740 -0.000 0.000 0.269 25 N C 0.482 175.999 175.510 0.012 0.000 1.210 25 N CA 0.165 53.222 53.050 0.012 0.000 0.966 25 N CB 1.176 39.669 38.487 0.011 0.000 1.293 25 N HN 0.767 nan 8.380 nan 0.000 0.491 26 K N 4.537 124.944 120.400 0.012 0.000 2.113 26 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 26 K C 1.414 178.019 176.600 0.010 0.000 1.047 26 K CA 1.588 57.882 56.287 0.012 0.000 0.928 26 K CB 0.050 32.556 32.500 0.011 0.000 0.716 26 K HN 0.513 nan 8.250 nan 0.000 0.446 27 R N -0.512 119.993 120.500 0.009 0.000 2.089 27 R HA -0.071 4.269 4.340 -0.000 0.000 0.222 27 R C 2.426 178.730 176.300 0.007 0.000 1.151 27 R CA 2.075 58.179 56.100 0.007 0.000 0.908 27 R CB -1.248 29.055 30.300 0.006 0.000 0.813 27 R HN 0.554 nan 8.270 nan 0.000 0.440 28 T N -0.383 114.175 114.554 0.007 0.000 2.869 28 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 28 T C 1.091 175.796 174.700 0.008 0.000 1.082 28 T CA 1.240 63.344 62.100 0.007 0.000 1.123 28 T CB 0.079 68.951 68.868 0.007 0.000 0.856 28 T HN -0.035 nan 8.240 nan 0.000 0.499 29 K N 1.486 121.892 120.400 0.009 0.000 3.029 29 K HA 0.252 4.572 4.320 -0.000 0.000 0.169 29 K C -2.326 174.281 176.600 0.011 0.000 1.090 29 K CA -1.714 54.579 56.287 0.010 0.000 0.883 29 K CB 1.961 34.468 32.500 0.012 0.000 1.080 29 K HN 0.180 nan 8.250 nan 0.000 0.613 30 P HA -0.136 nan 4.420 nan 0.000 0.223 30 P C 0.136 177.443 177.300 0.011 0.000 1.151 30 P CA 0.742 63.848 63.100 0.010 0.000 0.787 30 P CB 0.219 31.924 31.700 0.008 0.000 0.788 31 E N 2.050 122.257 120.200 0.011 0.000 2.217 31 E HA 0.070 4.420 4.350 -0.000 0.000 0.279 31 E C -0.484 176.126 176.600 0.016 0.000 1.068 31 E CA -0.529 55.879 56.400 0.012 0.000 0.882 31 E CB 0.504 30.211 29.700 0.011 0.000 1.039 31 E HN 0.116 nan 8.360 nan 0.000 0.418 32 K N 3.238 123.648 120.400 0.017 0.000 2.365 32 K HA -0.112 4.208 4.320 -0.000 0.000 0.268 32 K C 0.352 176.968 176.600 0.027 0.000 1.173 32 K CA 0.043 56.343 56.287 0.022 0.000 1.204 32 K CB -0.149 32.364 32.500 0.020 0.000 0.832 32 K HN 0.478 nan 8.250 nan 0.000 0.481 33 L N 3.585 124.826 121.223 0.031 0.000 2.534 33 L HA -0.000 4.340 4.340 -0.000 0.000 0.271 33 L C -0.294 176.602 176.870 0.043 0.000 1.178 33 L CA 0.918 55.777 54.840 0.033 0.000 0.907 33 L CB 0.295 42.374 42.059 0.033 0.000 1.164 33 L HN 0.506 nan 8.230 nan 0.000 0.482 34 E N 6.575 126.798 120.200 0.037 0.000 2.227 34 E HA 0.779 5.129 4.350 -0.000 0.000 0.268 34 E C -1.265 175.358 176.600 0.039 0.000 0.907 34 E CA -0.801 55.627 56.400 0.046 0.000 0.786 34 E CB 2.321 32.044 29.700 0.037 0.000 1.191 34 E HN 0.734 nan 8.360 nan 0.000 0.411 35 L N -0.959 120.293 121.223 0.049 0.000 3.189 35 L HA 0.398 4.738 4.340 -0.000 0.000 0.244 35 L C -1.651 175.241 176.870 0.037 0.000 0.980 35 L CA -1.142 53.716 54.840 0.031 0.000 1.035 35 L CB 1.095 43.157 42.059 0.005 0.000 1.625 35 L HN 0.367 nan 8.230 nan 0.000 0.447 36 K N 2.866 123.295 120.400 0.049 0.000 2.355 36 K HA 0.531 4.851 4.320 -0.000 0.000 0.270 36 K C -0.826 175.758 176.600 -0.028 0.000 1.003 36 K CA -0.303 56.032 56.287 0.080 0.000 0.957 36 K CB 0.896 33.478 32.500 0.136 0.000 0.939 36 K HN 0.545 nan 8.250 nan 0.000 0.482 37 K N 1.141 121.467 120.400 -0.123 0.000 2.578 37 K HA 0.239 4.559 4.320 -0.000 0.000 0.287 37 K C -1.362 174.924 176.600 -0.524 0.000 1.010 37 K CA -0.941 55.050 56.287 -0.493 0.000 0.889 37 K CB 1.078 32.894 32.500 -1.141 0.000 1.514 37 K HN 0.338 nan 8.250 nan 0.000 0.424 38 F N 2.537 122.068 119.950 -0.697 0.000 2.445 38 F HA 0.149 4.676 4.527 -0.000 0.000 0.359 38 F C -0.070 175.664 175.800 -0.110 0.000 1.101 38 F CA -0.241 57.465 58.000 -0.490 0.000 1.177 38 F CB 0.605 39.441 39.000 -0.273 0.000 1.110 38 F HN 0.301 nan 8.300 nan 0.000 0.522 39 D N 9.166 129.095 120.400 -0.785 0.000 2.373 39 D HA 0.231 4.871 4.640 -0.000 0.000 0.227 39 D C -1.956 173.726 176.300 -1.030 0.000 1.091 39 D CA -2.277 51.301 54.000 -0.703 0.000 0.840 39 D CB 1.956 42.569 40.800 -0.312 0.000 1.060 39 D HN 0.299 nan 8.370 nan 0.000 0.502 40 P HA -0.108 nan 4.420 nan 0.000 0.225 40 P C 1.463 178.669 177.300 -0.156 0.000 1.156 40 P CA 0.496 63.375 63.100 -0.368 0.000 0.787 40 P CB 0.271 31.973 31.700 0.002 0.000 0.802 41 V N -2.733 117.103 119.914 -0.129 0.000 2.951 41 V HA 0.037 4.157 4.120 -0.000 0.000 0.255 41 V C 1.876 177.931 176.094 -0.066 0.000 1.088 41 V CA 1.159 63.435 62.300 -0.041 0.000 1.109 41 V CB -0.737 31.091 31.823 0.009 0.000 0.724 41 V HN -0.084 nan 8.190 nan 0.000 0.471 42 V N 0.026 119.857 119.914 -0.138 0.000 3.528 42 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 42 V C 1.451 177.472 176.094 -0.122 0.000 1.404 42 V CA 0.433 62.667 62.300 -0.111 0.000 1.065 42 V CB -0.582 31.174 31.823 -0.113 0.000 0.904 42 V HN 0.747 nan 8.190 nan 0.000 0.435 43 R N 0.376 120.746 120.500 -0.217 0.000 3.627 43 R HA -0.186 4.154 4.340 -0.000 0.000 0.281 43 R C 0.140 176.462 176.300 0.037 0.000 1.140 43 R CA 0.671 56.720 56.100 -0.084 0.000 0.761 43 R CB -1.121 29.251 30.300 0.120 0.000 1.181 43 R HN 0.407 nan 8.270 nan 0.000 0.472 44 Q N -0.883 118.807 119.800 -0.183 0.000 2.501 44 Q HA 0.271 4.611 4.340 -0.000 0.000 0.288 44 Q C -1.094 174.937 176.000 0.052 0.000 1.051 44 Q CA -0.929 54.911 55.803 0.062 0.000 0.788 44 Q CB 1.549 30.312 28.738 0.041 0.000 1.469 44 Q HN 0.218 nan 8.270 nan 0.000 0.416 45 H N -0.023 119.120 119.070 0.121 0.000 2.846 45 H HA 0.426 4.982 4.556 0.000 0.000 0.278 45 H C -0.544 174.826 175.328 0.070 0.000 1.117 45 H CA 0.203 56.329 56.048 0.130 0.000 1.406 45 H CB 0.443 30.290 29.762 0.141 0.000 1.445 45 H HN 0.035 nan 8.280 nan 0.000 0.469 46 V N 4.955 124.919 119.914 0.084 0.000 2.864 46 V HA 0.210 4.330 4.120 -0.000 0.000 0.314 46 V C 0.013 176.153 176.094 0.075 0.000 1.073 46 V CA -1.062 61.260 62.300 0.037 0.000 0.956 46 V CB 2.041 33.815 31.823 -0.082 0.000 1.023 46 V HN 0.564 nan 8.190 nan 0.000 0.435 47 I N 3.577 124.163 120.570 0.027 0.000 2.664 47 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 47 I C -0.417 175.706 176.117 0.010 0.000 1.154 47 I CA 0.876 62.204 61.300 0.047 0.000 1.402 47 I CB -0.513 37.498 38.000 0.017 0.000 1.395 47 I HN 0.390 nan 8.210 nan 0.000 0.545 48 Y N 6.664 126.950 120.300 -0.024 0.000 2.323 48 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 48 Y C 0.527 176.434 175.900 0.011 0.000 1.092 48 Y CA -0.214 57.887 58.100 0.002 0.000 1.150 48 Y CB 1.347 39.796 38.460 -0.018 0.000 1.200 48 Y HN 0.506 nan 8.280 nan 0.000 0.472 49 K N 1.358 121.840 120.400 0.136 0.000 0.000 49 K HA 0.538 4.858 4.320 -0.000 0.000 0.000 49 K C -1.465 175.197 176.600 0.104 0.000 0.000 49 K CA -0.765 55.577 56.287 0.092 0.000 0.000 49 K CB 1.838 34.361 32.500 0.039 0.000 0.000 49 K HN 0.615 nan 8.250 nan 0.000 0.000 50 E N -0.582 119.659 120.200 0.069 0.000 7.525 50 E HA -0.068 4.282 4.350 -0.000 0.000 0.334 50 E C -2.200 174.441 176.600 0.068 0.000 0.697 50 E CA 0.948 57.384 56.400 0.060 0.000 1.326 50 E CB -1.229 28.508 29.700 0.062 0.000 0.925 50 E HN 0.756 nan 8.360 nan 0.000 0.262 51 A N 5.101 127.949 122.820 0.048 0.000 2.778 51 A HA 0.497 4.817 4.320 -0.000 0.000 0.249 51 A C -0.020 177.583 177.584 0.031 0.000 1.317 51 A CA 0.119 52.183 52.037 0.046 0.000 1.170 51 A CB 0.125 19.154 19.000 0.047 0.000 1.341 51 A HN 0.635 nan 8.150 nan 0.000 0.785 52 K N 0.000 120.415 120.400 0.026 0.000 0.000 52 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 52 K CA 0.000 56.298 56.287 0.018 0.000 0.000 52 K CB 0.000 32.511 32.500 0.018 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000