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 3kvp_1_D DATA FIRST_RESID 21 DATA SEQUENCE QPTSFPLEHN HFGVXEDGYI KIYEYNESRN EVKLKKEYAD DELELEHHH 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.033 176.000 0.056 0.000 1.003 21 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 21 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 22 P HA 0.376 nan 4.420 nan 0.000 0.284 22 P C -0.800 176.544 177.300 0.073 0.000 1.258 22 P CA 0.200 63.344 63.100 0.073 0.000 0.824 22 P CB 1.975 33.713 31.700 0.064 0.000 1.038 23 T N -0.226 114.391 114.554 0.105 0.000 2.900 23 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 23 T C -0.715 174.081 174.700 0.161 0.000 1.044 23 T CA -0.392 61.779 62.100 0.119 0.000 0.995 23 T CB 0.818 69.764 68.868 0.131 0.000 1.072 23 T HN 0.619 nan 8.240 nan 0.000 0.473 24 S N 2.706 118.486 115.700 0.135 0.000 2.599 24 S HA 0.948 5.418 4.470 -0.000 0.000 0.287 24 S C -1.159 173.535 174.600 0.158 0.000 1.105 24 S CA -0.847 57.387 58.200 0.058 0.000 0.899 24 S CB 1.494 64.667 63.200 -0.045 0.000 1.100 24 S HN 0.879 nan 8.310 nan 0.000 0.482 25 F N -1.796 118.228 119.950 0.123 0.000 2.654 25 F HA 0.855 5.382 4.527 -0.000 0.000 0.308 25 F C -3.237 172.657 175.800 0.157 0.000 1.108 25 F CA -2.251 55.810 58.000 0.103 0.000 0.957 25 F CB 0.859 39.908 39.000 0.081 0.000 1.309 25 F HN 0.458 nan 8.300 nan 0.000 0.446 26 P HA 0.574 nan 4.420 nan 0.000 0.279 26 P C -1.218 176.260 177.300 0.296 0.000 1.252 26 P CA -0.248 62.991 63.100 0.230 0.000 0.811 26 P CB 2.427 34.220 31.700 0.155 0.000 1.035 27 L N -0.247 121.125 121.223 0.249 0.000 2.251 27 L HA 0.447 4.787 4.340 -0.000 0.000 0.244 27 L C 0.709 177.649 176.870 0.116 0.000 1.095 27 L CA -1.156 53.799 54.840 0.192 0.000 0.910 27 L CB 1.293 43.481 42.059 0.216 0.000 1.516 27 L HN 0.294 nan 8.230 nan 0.000 0.429 28 E N -0.493 119.699 120.200 -0.014 0.000 2.392 28 E HA 0.120 4.470 4.350 -0.000 0.000 0.256 28 E C -0.750 175.839 176.600 -0.019 0.000 1.145 28 E CA -0.356 55.946 56.400 -0.164 0.000 0.929 28 E CB 0.136 29.546 29.700 -0.484 0.000 0.998 28 E HN 0.461 nan 8.360 nan 0.000 0.442 29 H N 1.386 120.542 119.070 0.143 0.000 2.692 29 H HA -0.210 4.346 4.556 -0.000 0.000 0.316 29 H C -0.111 175.416 175.328 0.331 0.000 1.176 29 H CA 0.851 57.021 56.048 0.202 0.000 1.142 29 H CB -2.148 27.718 29.762 0.172 0.000 1.475 29 H HN 0.837 nan 8.280 nan 0.000 0.423 30 N N -0.989 117.917 118.700 0.344 0.000 2.713 30 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 30 N C -0.224 175.501 175.510 0.357 0.000 1.117 30 N CA 0.810 54.055 53.050 0.324 0.000 0.770 30 N CB -0.344 38.305 38.487 0.271 0.000 1.137 30 N HN 0.527 nan 8.380 nan 0.000 0.566 31 H N -0.250 118.950 119.070 0.216 0.000 2.546 31 H HA 0.589 5.145 4.556 -0.000 0.000 0.365 31 H C 0.131 175.606 175.328 0.244 0.000 1.220 31 H CA 0.630 56.769 56.048 0.151 0.000 1.386 31 H CB 0.511 30.316 29.762 0.072 0.000 1.510 31 H HN 0.220 nan 8.280 nan 0.000 0.591 32 F N -2.352 117.703 119.950 0.175 0.000 2.686 32 F HA 0.736 5.263 4.527 -0.000 0.000 0.311 32 F C -0.319 175.430 175.800 -0.086 0.000 1.128 32 F CA -1.167 56.831 58.000 -0.003 0.000 0.946 32 F CB 1.045 40.004 39.000 -0.069 0.000 1.336 32 F HN 0.651 nan 8.300 nan 0.000 0.457 33 G N 0.616 109.162 108.800 -0.424 0.000 2.563 33 G HA2 0.683 4.643 3.960 -0.000 0.000 0.302 33 G HA3 0.683 4.643 3.960 -0.000 0.000 0.302 33 G C -1.937 172.624 174.900 -0.565 0.000 1.301 33 G CA -1.061 43.665 45.100 -0.623 0.000 0.965 33 G HN 0.699 nan 8.290 nan 0.000 0.480 37 D N 1.496 121.996 120.400 0.166 0.000 3.528 37 D HA -0.219 4.421 4.640 -0.000 0.000 0.163 37 D C 0.834 177.226 176.300 0.154 0.000 1.069 37 D CA 1.902 56.013 54.000 0.186 0.000 1.082 37 D CB -1.101 39.875 40.800 0.292 0.000 0.538 37 D HN 0.639 nan 8.370 nan 0.000 0.579 38 G N -0.841 108.035 108.800 0.128 0.000 3.042 38 G HA2 0.244 4.204 3.960 -0.000 0.000 0.212 38 G HA3 0.244 4.204 3.960 -0.000 0.000 0.212 38 G C -0.068 174.725 174.900 -0.178 0.000 1.166 38 G CA 0.059 45.104 45.100 -0.091 0.000 0.767 38 G HN 0.307 nan 8.290 nan 0.000 0.546 39 Y N 0.298 120.640 120.300 0.070 0.000 2.328 39 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 39 Y C 0.486 176.451 175.900 0.108 0.000 1.008 39 Y CA -0.982 57.168 58.100 0.083 0.000 1.129 39 Y CB 1.446 39.946 38.460 0.066 0.000 1.185 39 Y HN -0.143 nan 8.280 nan 0.000 0.476 40 I N 4.513 125.231 120.570 0.248 0.000 2.396 40 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 40 I C -0.561 175.688 176.117 0.219 0.000 0.999 40 I CA -0.658 60.788 61.300 0.243 0.000 1.310 40 I CB 1.114 39.246 38.000 0.220 0.000 1.404 40 I HN 0.504 nan 8.210 nan 0.000 0.496 41 K N 6.410 126.902 120.400 0.152 0.000 2.426 41 K HA 0.603 4.922 4.320 -0.000 0.000 0.254 41 K C -1.362 175.145 176.600 -0.155 0.000 0.936 41 K CA -0.666 55.593 56.287 -0.046 0.000 0.801 41 K CB 2.533 34.987 32.500 -0.077 0.000 1.139 41 K HN 0.319 nan 8.250 nan 0.000 0.424 42 I N 3.005 123.414 120.570 -0.269 0.000 2.377 42 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 42 I C -0.845 174.950 176.117 -0.537 0.000 0.987 42 I CA -0.376 60.778 61.300 -0.244 0.000 1.185 42 I CB 0.707 38.699 38.000 -0.013 0.000 1.341 42 I HN 0.461 nan 8.210 nan 0.000 0.455 43 Y N 3.001 122.992 120.300 -0.515 0.000 2.598 43 Y HA 0.632 5.182 4.550 -0.000 0.000 0.340 43 Y C -0.104 175.363 175.900 -0.723 0.000 1.038 43 Y CA -0.893 56.762 58.100 -0.741 0.000 1.100 43 Y CB 1.633 39.198 38.460 -1.492 0.000 1.281 43 Y HN 0.433 nan 8.280 nan 0.000 0.488 44 E N 0.809 120.795 120.200 -0.357 0.000 2.256 44 E HA 0.249 4.599 4.350 -0.000 0.000 0.268 44 E C -2.138 174.466 176.600 0.006 0.000 0.877 44 E CA -0.880 55.272 56.400 -0.413 0.000 0.757 44 E CB 1.482 30.804 29.700 -0.630 0.000 1.183 44 E HN 0.594 nan 8.360 nan 0.000 0.418 45 Y N 4.707 125.037 120.300 0.050 0.000 2.335 45 Y HA 0.342 4.892 4.550 -0.000 0.000 0.339 45 Y C -0.811 175.111 175.900 0.036 0.000 0.987 45 Y CA -1.012 57.157 58.100 0.115 0.000 1.140 45 Y CB 0.853 39.425 38.460 0.187 0.000 1.173 45 Y HN 0.425 nan 8.280 nan 0.000 0.486 46 N N 5.676 124.043 118.700 -0.555 0.000 2.500 46 N HA 0.043 4.783 4.740 -0.000 0.000 0.236 46 N C 0.818 175.838 175.510 -0.817 0.000 1.022 46 N CA 0.111 52.852 53.050 -0.514 0.000 0.935 46 N CB 0.577 38.911 38.487 -0.255 0.000 1.147 46 N HN 1.012 nan 8.380 nan 0.000 0.512 47 E N 2.054 121.809 120.200 -0.742 0.000 2.118 47 E HA -0.211 4.138 4.350 -0.000 0.000 0.195 47 E C 1.252 177.717 176.600 -0.224 0.000 0.992 47 E CA 1.157 57.266 56.400 -0.485 0.000 0.804 47 E CB 0.194 29.836 29.700 -0.097 0.000 0.741 47 E HN 0.607 nan 8.360 nan 0.000 0.458 48 S N 0.395 115.991 115.700 -0.174 0.000 2.356 48 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 48 S C 1.828 176.376 174.600 -0.086 0.000 1.032 48 S CA 1.117 59.260 58.200 -0.095 0.000 1.005 48 S CB -0.197 62.958 63.200 -0.074 0.000 0.867 48 S HN 0.299 nan 8.310 nan 0.000 0.449 49 R N 1.332 121.764 120.500 -0.114 0.000 2.310 49 R HA 0.217 4.557 4.340 -0.000 0.000 0.202 49 R C 0.457 176.713 176.300 -0.073 0.000 0.933 49 R CA 0.380 56.433 56.100 -0.078 0.000 1.054 49 R CB -0.793 29.464 30.300 -0.071 0.000 0.985 49 R HN 0.700 nan 8.270 nan 0.000 0.489 50 N N 2.325 120.947 118.700 -0.129 0.000 2.667 50 N HA -0.204 4.536 4.740 -0.000 0.000 0.263 50 N C -1.093 174.451 175.510 0.056 0.000 1.038 50 N CA 0.799 53.828 53.050 -0.035 0.000 0.749 50 N CB -0.324 38.205 38.487 0.069 0.000 0.892 50 N HN 0.621 nan 8.380 nan 0.000 0.546 51 E N -1.259 118.921 120.200 -0.034 0.000 2.407 51 E HA 0.502 4.852 4.350 -0.000 0.000 0.279 51 E C -1.247 175.439 176.600 0.145 0.000 1.012 51 E CA -1.026 55.433 56.400 0.099 0.000 0.800 51 E CB 1.876 31.597 29.700 0.035 0.000 1.276 51 E HN 0.078 nan 8.360 nan 0.000 0.452 52 V N 0.675 120.720 119.914 0.219 0.000 2.667 52 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 52 V C -1.346 174.836 176.094 0.147 0.000 1.048 52 V CA -0.459 61.985 62.300 0.241 0.000 0.928 52 V CB 1.560 33.595 31.823 0.353 0.000 1.004 52 V HN 0.729 nan 8.190 nan 0.000 0.444 53 K N 4.904 125.365 120.400 0.102 0.000 2.324 53 K HA 0.526 4.845 4.320 -0.000 0.000 0.253 53 K C -1.318 175.306 176.600 0.040 0.000 0.932 53 K CA -0.923 55.397 56.287 0.056 0.000 0.799 53 K CB 2.135 34.629 32.500 -0.009 0.000 1.154 53 K HN 0.674 nan 8.250 nan 0.000 0.425 54 L N 3.700 124.929 121.223 0.010 0.000 2.433 54 L HA 0.078 4.418 4.340 -0.000 0.000 0.275 54 L C 0.593 177.335 176.870 -0.213 0.000 1.128 54 L CA 0.896 55.588 54.840 -0.247 0.000 0.875 54 L CB 0.262 42.188 42.059 -0.222 0.000 1.171 54 L HN 0.625 nan 8.230 nan 0.000 0.463 55 K N 2.929 123.176 120.400 -0.255 0.000 2.276 55 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 55 K C -0.012 176.508 176.600 -0.133 0.000 1.052 55 K CA 0.322 56.529 56.287 -0.134 0.000 0.984 55 K CB 0.451 32.922 32.500 -0.047 0.000 0.836 55 K HN 0.442 nan 8.250 nan 0.000 0.490 56 K N 0.625 120.913 120.400 -0.187 0.000 2.562 56 K HA 0.216 4.536 4.320 -0.000 0.000 0.267 56 K C -2.060 174.422 176.600 -0.196 0.000 0.938 56 K CA -0.363 55.821 56.287 -0.173 0.000 0.840 56 K CB 2.159 34.617 32.500 -0.070 0.000 1.390 56 K HN -0.138 nan 8.250 nan 0.000 0.428 57 E N 2.317 122.358 120.200 -0.265 0.000 2.263 57 E HA 0.355 4.705 4.350 -0.000 0.000 0.268 57 E C -1.567 174.882 176.600 -0.251 0.000 0.884 57 E CA -0.730 55.577 56.400 -0.154 0.000 0.766 57 E CB 1.378 31.020 29.700 -0.097 0.000 1.196 57 E HN 0.435 nan 8.360 nan 0.000 0.416 58 Y N 0.157 120.497 120.300 0.067 0.000 2.462 58 Y HA 0.492 5.042 4.550 -0.000 0.000 0.346 58 Y C 0.034 175.951 175.900 0.028 0.000 0.976 58 Y CA -0.878 57.247 58.100 0.042 0.000 1.044 58 Y CB 2.121 40.584 38.460 0.006 0.000 1.230 58 Y HN 0.557 nan 8.280 nan 0.000 0.455 59 A N 1.693 124.568 122.820 0.091 0.000 2.354 59 A HA 0.151 4.471 4.320 -0.000 0.000 0.281 59 A C 1.038 178.555 177.584 -0.113 0.000 1.174 59 A CA -0.172 51.722 52.037 -0.239 0.000 0.828 59 A CB 0.062 18.884 19.000 -0.296 0.000 1.099 59 A HN 0.978 nan 8.150 nan 0.000 0.516 60 D N 2.339 122.648 120.400 -0.152 0.000 2.203 60 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 60 D C 1.421 177.663 176.300 -0.096 0.000 0.997 60 D CA 2.212 56.154 54.000 -0.097 0.000 0.863 60 D CB 0.153 40.903 40.800 -0.084 0.000 0.928 60 D HN 0.713 nan 8.370 nan 0.000 0.458 61 D N 0.396 120.733 120.400 -0.104 0.000 2.144 61 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 61 D C 1.759 178.026 176.300 -0.056 0.000 0.984 61 D CA 1.411 55.369 54.000 -0.069 0.000 0.834 61 D CB -0.879 39.885 40.800 -0.061 0.000 0.955 61 D HN 0.698 nan 8.370 nan 0.000 0.465 62 E N 1.001 121.178 120.200 -0.038 0.000 2.150 62 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 62 E C 2.562 179.139 176.600 -0.038 0.000 0.985 62 E CA 0.368 56.764 56.400 -0.007 0.000 0.814 62 E CB -0.544 29.186 29.700 0.051 0.000 0.752 62 E HN 0.268 nan 8.360 nan 0.000 0.466 63 L N 0.736 121.913 121.223 -0.077 0.000 2.017 63 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 63 L C 2.625 179.390 176.870 -0.175 0.000 1.073 63 L CA 1.636 56.381 54.840 -0.158 0.000 0.745 63 L CB -0.296 41.636 42.059 -0.212 0.000 0.894 63 L HN 0.142 nan 8.230 nan 0.000 0.432 64 E N 0.079 120.170 120.200 -0.182 0.000 2.085 64 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 64 E C 2.276 178.592 176.600 -0.472 0.000 0.994 64 E CA 1.139 57.350 56.400 -0.315 0.000 0.801 64 E CB -0.084 29.510 29.700 -0.176 0.000 0.743 64 E HN 0.312 nan 8.360 nan 0.000 0.453 65 L N 0.908 122.007 121.223 -0.207 0.000 1.989 65 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 65 L C 2.690 179.495 176.870 -0.109 0.000 1.071 65 L CA 1.750 56.526 54.840 -0.107 0.000 0.749 65 L CB -0.961 41.085 42.059 -0.021 0.000 0.890 65 L HN 0.346 nan 8.230 nan 0.000 0.431 66 E N 0.191 120.340 120.200 -0.085 0.000 2.114 66 E HA -0.353 3.997 4.350 -0.000 0.000 0.199 66 E C 2.020 178.571 176.600 -0.082 0.000 1.008 66 E CA 2.062 58.429 56.400 -0.055 0.000 0.810 66 E CB -0.483 29.186 29.700 -0.051 0.000 0.739 66 E HN 0.634 nan 8.360 nan 0.000 0.456 67 H N -0.227 118.677 119.070 -0.277 0.000 2.363 67 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 67 H C 0.317 175.470 175.328 -0.293 0.000 1.074 67 H CA 1.045 56.910 56.048 -0.304 0.000 1.354 67 H CB -0.096 29.470 29.762 -0.326 0.000 1.397 67 H HN 0.360 nan 8.280 nan 0.000 0.516 68 H N 1.717 120.640 119.070 -0.245 0.000 3.220 68 H HA 0.051 4.607 4.556 -0.000 0.000 0.225 68 H C 0.118 175.355 175.328 -0.152 0.000 1.869 68 H CA -0.451 55.437 56.048 -0.268 0.000 1.428 68 H CB -0.559 29.137 29.762 -0.110 0.000 1.792 68 H HN 0.355 nan 8.280 nan 0.000 0.595 69 H N 0.000 119.048 119.070 -0.036 0.000 2.539 69 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 69 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 69 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 69 H HN 0.000 nan 8.280 nan 0.000 0.496