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 2drn_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMGHIQIPPG LTELLQGYTV EVLRQQPPDL VDFAVEYFTR LREARR 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 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 1 H C 0.000 175.323 175.328 -0.009 0.000 0.993 1 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 2 M N 2.656 122.260 119.600 0.006 0.000 4.022 2 M HA -0.263 4.196 4.480 -0.035 0.000 0.157 2 M C -1.520 174.781 176.300 0.001 0.000 1.529 2 M CA -0.101 55.205 55.300 0.010 0.000 1.089 2 M CB 0.176 32.820 32.600 0.074 0.000 1.344 2 M HN 0.155 8.399 8.290 -0.077 0.000 0.220 3 G N 2.413 111.152 108.800 -0.101 0.000 2.454 3 G HA2 0.212 4.171 3.960 -0.003 0.000 0.329 3 G HA3 0.212 4.113 3.960 -0.098 0.000 0.329 3 G C -1.429 173.341 174.900 -0.217 0.000 1.177 3 G CA -0.171 44.874 45.100 -0.092 0.000 0.951 3 G HN 0.125 8.312 8.290 -0.171 0.000 0.485 4 H N -0.609 118.466 119.070 0.009 0.000 2.849 4 H HA 0.104 4.662 4.556 0.004 0.000 0.271 4 H C -1.140 174.191 175.328 0.006 0.000 1.461 4 H CA -0.253 55.799 56.048 0.006 0.000 1.146 4 H CB 2.067 31.833 29.762 0.007 0.000 1.834 4 H HN -0.003 8.315 8.280 0.065 0.000 0.555 5 I N 1.648 122.337 120.570 0.199 0.000 2.474 5 I HA 0.308 4.522 4.170 0.073 0.000 0.294 5 I C -0.965 175.182 176.117 0.050 0.000 1.005 5 I CA -0.140 61.214 61.300 0.090 0.000 1.113 5 I CB 1.126 39.171 38.000 0.074 0.000 1.289 5 I HN 0.161 8.529 8.210 0.264 0.000 0.436 6 Q N 5.606 125.427 119.800 0.034 0.000 2.882 6 Q HA 0.429 4.773 4.340 0.005 0.000 0.315 6 Q C -1.457 174.550 176.000 0.012 0.000 1.004 6 Q CA -0.800 55.013 55.803 0.016 0.000 0.777 6 Q CB 1.880 30.630 28.738 0.019 0.000 1.506 6 Q HN 0.152 8.443 8.270 0.036 0.000 0.489 7 I N 0.703 121.278 120.570 0.007 0.000 2.569 7 I HA 0.405 4.579 4.170 0.006 0.000 0.296 7 I C -2.269 173.852 176.117 0.007 0.000 1.028 7 I CA -2.586 58.718 61.300 0.006 0.000 1.082 7 I CB 1.113 39.116 38.000 0.005 0.000 1.264 7 I HN 0.643 8.856 8.210 0.005 0.000 0.429 8 P HA 0.422 4.846 4.420 0.006 0.000 0.276 8 P C -1.866 175.439 177.300 0.008 0.000 1.230 8 P CA -1.311 61.792 63.100 0.005 0.000 0.776 8 P CB 0.015 31.715 31.700 0.000 0.000 0.888 9 P HA -0.063 4.367 4.420 0.016 0.000 0.276 9 P C 0.328 177.639 177.300 0.018 0.000 1.261 9 P CA -0.431 62.678 63.100 0.015 0.000 0.800 9 P CB 0.547 32.256 31.700 0.015 0.000 1.066 10 G N -1.672 107.144 108.800 0.026 0.000 2.376 10 G HA2 -0.318 3.666 3.960 0.040 0.000 0.208 10 G HA3 -0.318 3.659 3.960 0.028 0.000 0.208 10 G C 0.662 175.590 174.900 0.047 0.000 1.032 10 G CA -0.102 45.019 45.100 0.035 0.000 0.641 10 G HN 0.121 8.428 8.290 0.028 0.000 0.503 11 L N 1.518 122.763 121.223 0.037 0.000 1.989 11 L HA -0.343 4.026 4.340 0.048 0.000 0.211 11 L C 0.751 177.662 176.870 0.070 0.000 1.071 11 L CA 3.735 58.603 54.840 0.047 0.000 0.749 11 L CB -0.257 41.818 42.059 0.027 0.000 0.890 11 L HN 0.050 8.222 8.230 0.026 0.073 0.431 12 T N -0.436 114.153 114.554 0.057 0.000 2.708 12 T HA -0.381 4.010 4.350 0.069 0.000 0.266 12 T C 1.910 176.655 174.700 0.075 0.000 1.037 12 T CA 4.917 67.054 62.100 0.063 0.000 1.146 12 T CB -1.074 67.820 68.868 0.045 0.000 0.865 12 T HN 0.241 8.508 8.240 0.044 0.000 0.435 13 E N 1.589 121.830 120.200 0.068 0.000 2.118 13 E HA -0.255 4.134 4.350 0.065 0.000 0.195 13 E C 2.344 179.008 176.600 0.107 0.000 0.992 13 E CA 3.226 59.670 56.400 0.074 0.000 0.804 13 E CB -0.240 29.496 29.700 0.061 0.000 0.741 13 E HN 0.097 8.491 8.360 0.058 0.000 0.458 14 L N 0.168 121.470 121.223 0.130 0.000 1.988 14 L HA -0.311 4.155 4.340 0.209 0.000 0.207 14 L C 1.783 178.793 176.870 0.234 0.000 1.071 14 L CA 3.303 58.265 54.840 0.203 0.000 0.744 14 L CB 0.024 42.214 42.059 0.219 0.000 0.893 14 L HN -0.005 8.186 8.230 0.110 0.105 0.433 15 L N -2.503 118.851 121.223 0.219 0.000 2.079 15 L HA -0.568 3.968 4.340 0.325 0.000 0.210 15 L C 2.115 179.092 176.870 0.178 0.000 1.081 15 L CA 3.328 58.312 54.840 0.241 0.000 0.752 15 L CB -0.823 41.352 42.059 0.192 0.000 0.896 15 L HN -0.282 8.059 8.230 0.185 0.000 0.433 16 Q N -0.776 119.097 119.800 0.121 0.000 2.045 16 Q HA -0.436 3.937 4.340 0.056 0.000 0.206 16 Q C 2.600 178.633 176.000 0.055 0.000 0.991 16 Q CA 3.767 59.614 55.803 0.073 0.000 0.851 16 Q CB -0.357 28.419 28.738 0.063 0.000 0.911 16 Q HN 0.263 8.591 8.270 0.120 0.014 0.418 17 G N -2.283 106.565 108.800 0.079 0.000 2.418 17 G HA2 -0.332 3.645 3.960 0.029 0.000 0.217 17 G HA3 -0.332 3.687 3.960 0.099 0.000 0.217 17 G C 0.741 175.615 174.900 -0.044 0.000 1.158 17 G CA 1.866 46.996 45.100 0.049 0.000 0.771 17 G HN -0.614 7.742 8.290 0.110 0.000 0.545 18 Y N 2.895 123.053 120.300 -0.237 0.000 2.145 18 Y HA -0.206 4.065 4.550 -0.878 -0.248 0.286 18 Y C 2.091 177.874 175.900 -0.195 0.000 1.145 18 Y CA 1.635 59.456 58.100 -0.466 0.000 1.148 18 Y CB -0.096 38.126 38.460 -0.396 0.000 0.981 18 Y HN -0.465 7.822 8.280 0.142 0.077 0.507 19 T N 2.274 116.745 114.554 -0.138 0.000 2.737 19 T HA -0.508 3.695 4.350 -0.245 0.000 0.269 19 T C 2.103 176.697 174.700 -0.176 0.000 1.040 19 T CA 5.116 67.114 62.100 -0.170 0.000 1.142 19 T CB -0.647 68.199 68.868 -0.037 0.000 0.861 19 T HN 0.689 8.831 8.240 0.045 0.125 0.456 20 V N 1.921 121.759 119.914 -0.127 0.000 2.216 20 V HA -0.467 3.603 4.120 -0.083 0.000 0.242 20 V C 1.665 177.680 176.094 -0.131 0.000 1.042 20 V CA 4.284 66.524 62.300 -0.100 0.000 0.991 20 V CB -0.623 31.165 31.823 -0.059 0.000 0.633 20 V HN -0.260 7.774 8.190 -0.095 0.099 0.449 21 E N -0.359 119.764 120.200 -0.128 0.000 2.169 21 E HA -0.462 3.847 4.350 -0.068 0.000 0.202 21 E C 2.396 178.889 176.600 -0.178 0.000 1.016 21 E CA 2.864 59.211 56.400 -0.089 0.000 0.817 21 E CB -1.174 28.524 29.700 -0.003 0.000 0.736 21 E HN -0.610 7.674 8.360 -0.126 0.000 0.462 22 V N 0.742 120.508 119.914 -0.246 0.000 2.324 22 V HA -0.407 3.397 4.120 -0.526 0.000 0.250 22 V C 2.217 178.133 176.094 -0.296 0.000 1.060 22 V CA 4.217 66.304 62.300 -0.354 0.000 1.042 22 V CB -1.035 30.548 31.823 -0.399 0.000 0.650 22 V HN -0.135 7.861 8.190 -0.301 0.013 0.450 23 L N -1.762 119.336 121.223 -0.209 0.000 2.068 23 L HA -0.220 4.028 4.340 -0.153 0.000 0.204 23 L C 2.205 178.987 176.870 -0.146 0.000 1.076 23 L CA 2.810 57.556 54.840 -0.155 0.000 0.753 23 L CB -1.467 40.524 42.059 -0.113 0.000 0.910 23 L HN -0.093 7.923 8.230 -0.195 0.097 0.439 24 R N -0.858 119.563 120.500 -0.133 0.000 2.080 24 R HA -0.281 4.007 4.340 -0.087 0.000 0.236 24 R C 1.912 178.131 176.300 -0.136 0.000 1.137 24 R CA 2.587 58.622 56.100 -0.108 0.000 0.943 24 R CB 0.076 30.326 30.300 -0.082 0.000 0.846 24 R HN -0.345 7.846 8.270 -0.131 0.000 0.431 25 Q N -4.121 115.560 119.800 -0.199 0.000 2.187 25 Q HA -0.070 4.168 4.340 -0.170 0.000 0.199 25 Q C -0.636 175.210 176.000 -0.257 0.000 0.957 25 Q CA 1.350 57.006 55.803 -0.244 0.000 0.857 25 Q CB 0.712 29.211 28.738 -0.398 0.000 0.929 25 Q HN -0.103 7.923 8.270 -0.221 0.112 0.453 26 Q N -3.235 116.396 119.800 -0.281 0.000 2.453 26 Q HA -0.318 3.968 4.340 -0.218 -0.078 0.330 26 Q C -2.406 173.455 176.000 -0.232 0.000 1.417 26 Q CA -0.466 55.203 55.803 -0.223 0.000 0.902 26 Q CB -1.058 27.591 28.738 -0.147 0.000 1.154 26 Q HN -0.425 7.490 8.270 -0.306 0.172 0.395 27 P HA 0.233 4.522 4.420 -0.219 0.000 0.274 27 P C -2.067 175.140 177.300 -0.154 0.000 1.246 27 P CA -1.196 61.740 63.100 -0.274 0.000 0.795 27 P CB 0.044 31.479 31.700 -0.441 0.000 1.006 28 P HA -0.065 4.324 4.420 -0.052 0.000 0.214 28 P C -0.502 176.783 177.300 -0.024 0.000 1.162 28 P CA 1.121 64.192 63.100 -0.049 0.000 0.871 28 P CB 0.568 32.251 31.700 -0.029 0.000 0.783 29 D N -1.050 119.350 120.400 0.001 0.000 2.408 29 D HA 0.161 4.823 4.640 0.036 0.000 0.243 29 D C -0.418 175.941 176.300 0.098 0.000 1.075 29 D CA -0.440 53.587 54.000 0.044 0.000 0.832 29 D CB 1.739 42.572 40.800 0.056 0.000 1.162 29 D HN -0.089 8.280 8.370 -0.003 0.000 0.515 30 L N 5.527 126.821 121.223 0.119 0.000 2.240 30 L HA -0.091 4.441 4.340 0.320 0.000 0.211 30 L C 0.792 177.841 176.870 0.298 0.000 1.106 30 L CA 2.456 57.443 54.840 0.246 0.000 0.793 30 L CB 0.360 42.533 42.059 0.189 0.000 0.927 30 L HN 0.525 8.806 8.230 0.084 0.000 0.446 31 V N 0.483 120.513 119.914 0.194 0.000 2.214 31 V HA -0.517 3.701 4.120 0.164 0.000 0.247 31 V C 1.599 177.798 176.094 0.174 0.000 1.051 31 V CA 5.000 67.399 62.300 0.164 0.000 1.003 31 V CB -1.260 30.630 31.823 0.111 0.000 0.635 31 V HN -0.008 8.247 8.190 0.148 0.024 0.447 32 D N -1.405 119.092 120.400 0.161 0.000 2.133 32 D HA -0.305 4.406 4.640 0.118 0.000 0.195 32 D C 2.043 178.475 176.300 0.219 0.000 0.997 32 D CA 3.011 57.104 54.000 0.155 0.000 0.840 32 D CB -0.434 40.446 40.800 0.134 0.000 0.947 32 D HN -0.038 8.416 8.370 0.141 0.000 0.452 33 F N 0.669 120.681 119.950 0.104 0.000 2.069 33 F HA -0.439 4.153 4.527 0.108 0.000 0.298 33 F C 0.962 176.890 175.800 0.213 0.000 1.113 33 F CA 2.612 60.692 58.000 0.133 0.000 1.214 33 F CB -0.309 38.751 39.000 0.100 0.000 0.978 33 F HN -0.885 7.638 8.300 0.381 0.005 0.474 34 A N -1.005 121.894 122.820 0.131 0.000 1.948 34 A HA -0.466 3.626 4.320 -0.380 0.000 0.220 34 A C 1.722 179.277 177.584 -0.048 0.000 1.177 34 A CA 3.369 55.368 52.037 -0.063 0.000 0.636 34 A CB -0.615 18.462 19.000 0.128 0.000 0.815 34 A HN 0.751 9.002 8.150 0.366 0.119 0.449 35 V N -2.334 117.609 119.914 0.048 0.000 2.548 35 V HA -0.417 3.761 4.120 0.096 0.000 0.249 35 V C 2.518 178.626 176.094 0.023 0.000 1.055 35 V CA 3.612 65.949 62.300 0.062 0.000 1.065 35 V CB -1.265 30.599 31.823 0.068 0.000 0.681 35 V HN -0.306 7.842 8.190 0.088 0.095 0.462 36 E N -0.610 119.593 120.200 0.004 0.000 2.216 36 E HA -0.283 4.080 4.350 0.022 0.000 0.192 36 E C 2.362 178.929 176.600 -0.055 0.000 0.988 36 E CA 2.841 59.245 56.400 0.007 0.000 0.834 36 E CB -0.148 29.604 29.700 0.087 0.000 0.772 36 E HN -0.088 8.161 8.360 0.019 0.122 0.479 37 Y N 2.003 122.084 120.300 -0.365 0.000 2.134 37 Y HA -0.359 3.994 4.550 -0.329 0.000 0.283 37 Y C 1.344 177.045 175.900 -0.332 0.000 1.108 37 Y CA 3.388 61.210 58.100 -0.462 0.000 1.096 37 Y CB 0.168 38.134 38.460 -0.824 0.000 1.005 37 Y HN -0.011 8.020 8.280 -0.206 0.126 0.487 38 F N -3.269 116.446 119.950 -0.392 0.000 2.091 38 F HA -0.428 3.743 4.527 -0.593 0.000 0.299 38 F C 2.338 177.969 175.800 -0.281 0.000 1.103 38 F CA 3.919 61.672 58.000 -0.412 0.000 1.228 38 F CB -0.947 37.906 39.000 -0.245 0.000 0.984 38 F HN -0.485 7.531 8.300 -0.473 0.000 0.477 39 T N 0.135 114.695 114.554 0.011 0.000 2.759 39 T HA -0.368 3.977 4.350 -0.008 0.000 0.269 39 T C 2.070 176.735 174.700 -0.058 0.000 1.042 39 T CA 4.005 66.095 62.100 -0.017 0.000 1.140 39 T CB -0.487 68.380 68.868 -0.001 0.000 0.864 39 T HN -0.471 7.792 8.240 0.038 0.000 0.455 40 R N 1.370 121.809 120.500 -0.101 0.000 2.115 40 R HA -0.216 4.092 4.340 -0.054 0.000 0.226 40 R C 2.509 178.731 176.300 -0.130 0.000 1.100 40 R CA 2.514 58.556 56.100 -0.095 0.000 0.980 40 R CB -0.386 29.863 30.300 -0.085 0.000 0.875 40 R HN -0.549 7.536 8.270 -0.127 0.109 0.445 41 L N 0.249 121.341 121.223 -0.218 0.000 2.042 41 L HA -0.397 3.827 4.340 -0.193 0.000 0.210 41 L C 2.096 178.908 176.870 -0.096 0.000 1.076 41 L CA 3.346 58.070 54.840 -0.194 0.000 0.749 41 L CB -0.284 41.627 42.059 -0.248 0.000 0.893 41 L HN -0.016 7.913 8.230 -0.291 0.126 0.432 42 R N -1.445 119.011 120.500 -0.073 0.000 2.139 42 R HA -0.381 3.932 4.340 -0.044 0.000 0.243 42 R C 1.603 177.879 176.300 -0.040 0.000 1.145 42 R CA 3.098 59.169 56.100 -0.048 0.000 0.976 42 R CB -0.538 29.738 30.300 -0.040 0.000 0.866 42 R HN -0.516 7.702 8.270 -0.078 0.005 0.449 43 E N -3.829 116.346 120.200 -0.041 0.000 2.204 43 E HA -0.245 4.092 4.350 -0.022 0.000 0.195 43 E C 0.537 177.122 176.600 -0.026 0.000 0.990 43 E CA 1.822 58.205 56.400 -0.028 0.000 0.821 43 E CB 0.163 29.847 29.700 -0.026 0.000 0.750 43 E HN -0.526 7.675 8.360 -0.051 0.129 0.477 44 A N -2.325 120.475 122.820 -0.033 0.000 1.897 44 A HA -0.125 4.184 4.320 -0.018 0.000 0.215 44 A C 0.800 178.373 177.584 -0.020 0.000 1.181 44 A CA 1.818 53.840 52.037 -0.025 0.000 0.620 44 A CB 0.245 19.225 19.000 -0.032 0.000 0.821 44 A HN -0.134 7.817 8.150 -0.047 0.170 0.443 45 R N -0.472 120.014 120.500 -0.023 0.000 3.247 45 R HA -0.136 4.195 4.340 -0.015 0.000 0.212 45 R C -0.529 175.762 176.300 -0.016 0.000 1.604 45 R CA -0.442 55.647 56.100 -0.019 0.000 1.279 45 R CB -1.336 28.951 30.300 -0.022 0.000 1.277 45 R HN -0.401 7.851 8.270 -0.030 0.000 0.669 46 R N 0.000 120.492 120.500 -0.013 0.000 2.786 46 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 46 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 46 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 46 R HN 0.000 8.233 8.270 -0.011 0.030 0.535