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 3m37_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLCSLDNGDc DQFCHEEQNS VVcSCARGYT LADNGKACIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.607 176.600 0.011 0.000 0.988 87 K CA 0.000 56.292 56.287 0.008 0.000 0.838 87 K CB 0.000 32.505 32.500 0.008 0.000 1.064 88 L N -0.865 120.365 121.223 0.012 0.000 5.154 88 L HA -0.541 3.799 4.340 -0.000 0.000 0.053 88 L C 1.240 178.122 176.870 0.021 0.000 3.137 88 L CA 1.965 56.815 54.840 0.016 0.000 1.466 88 L CB -1.459 40.611 42.059 0.018 0.000 2.980 88 L HN 0.304 nan 8.230 nan 0.000 0.938 89 C N -0.090 119.226 119.300 0.028 0.000 2.419 89 C HA -0.074 4.386 4.460 -0.000 0.000 0.283 89 C C 2.630 177.637 174.990 0.028 0.000 1.373 89 C CA 1.225 60.264 59.018 0.036 0.000 1.781 89 C CB -0.910 26.861 27.740 0.053 0.000 1.886 89 C HN 0.595 nan 8.230 nan 0.000 0.520 90 S N -0.205 115.507 115.700 0.021 0.000 2.527 90 S HA 0.132 4.602 4.470 -0.000 0.000 0.222 90 S C 0.563 175.171 174.600 0.013 0.000 0.985 90 S CA 0.251 58.460 58.200 0.016 0.000 0.921 90 S CB -0.086 63.121 63.200 0.012 0.000 0.772 90 S HN 0.595 nan 8.310 nan 0.000 0.529 91 L N 2.839 124.069 121.223 0.012 0.000 2.288 91 L HA 0.228 4.568 4.340 -0.000 0.000 0.283 91 L C -0.491 176.384 176.870 0.008 0.000 1.072 91 L CA -0.122 54.723 54.840 0.009 0.000 0.862 91 L CB 0.279 42.343 42.059 0.008 0.000 1.245 91 L HN 0.058 nan 8.230 nan 0.000 0.432 92 D N 3.229 123.633 120.400 0.007 0.000 2.697 92 D HA -0.291 4.349 4.640 -0.000 0.000 0.235 92 D C 0.791 177.093 176.300 0.005 0.000 1.167 92 D CA 1.221 55.224 54.000 0.004 0.000 0.656 92 D CB -0.736 40.065 40.800 0.001 0.000 1.025 92 D HN 0.849 nan 8.370 nan 0.000 0.419 93 N N -0.464 118.243 118.700 0.011 0.000 2.678 93 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 93 N C 0.993 176.512 175.510 0.015 0.000 1.119 93 N CA 2.434 55.494 53.050 0.017 0.000 0.718 93 N CB -1.195 37.298 38.487 0.010 0.000 1.060 93 N HN 1.180 nan 8.380 nan 0.000 0.552 94 G N -0.274 108.535 108.800 0.014 0.000 2.203 94 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 94 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 94 G C 0.437 175.340 174.900 0.005 0.000 1.012 94 G CA 0.989 46.097 45.100 0.013 0.000 0.749 94 G HN 0.941 nan 8.290 nan 0.000 0.512 95 D N -2.861 117.538 120.400 -0.001 0.000 3.077 95 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 95 D C 0.832 177.121 176.300 -0.019 0.000 1.125 95 D CA 1.276 55.270 54.000 -0.009 0.000 0.970 95 D CB -1.697 39.099 40.800 -0.007 0.000 1.110 95 D HN 0.847 nan 8.370 nan 0.000 0.419 96 c N 0.055 118.643 118.600 -0.020 0.000 2.539 96 c HA 0.268 4.837 4.570 -0.000 0.000 0.392 96 c C 1.935 175.986 174.090 -0.065 0.000 1.269 96 c CA -0.748 55.558 56.329 -0.039 0.000 2.250 96 c CB 1.031 43.524 42.510 -0.027 0.000 2.584 96 c HN 0.227 nan 8.230 nan 0.000 0.589 97 D N -0.261 120.078 120.400 -0.101 0.000 2.123 97 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 97 D C 1.588 177.772 176.300 -0.194 0.000 0.976 97 D CA 1.540 55.456 54.000 -0.139 0.000 0.831 97 D CB 0.326 41.024 40.800 -0.170 0.000 0.974 97 D HN 0.715 nan 8.370 nan 0.000 0.469 98 Q N -1.471 118.180 119.800 -0.249 0.000 3.016 98 Q HA 0.242 4.582 4.340 -0.000 0.000 0.209 98 Q C -0.412 175.488 176.000 -0.168 0.000 1.139 98 Q CA -0.720 54.874 55.803 -0.349 0.000 0.342 98 Q CB 0.216 28.512 28.738 -0.736 0.000 5.522 98 Q HN -0.033 nan 8.270 nan 0.000 0.305 99 F N 1.158 121.034 119.950 -0.123 0.000 2.572 99 F HA 0.189 4.716 4.527 0.000 0.000 0.370 99 F C 0.236 175.956 175.800 -0.134 0.000 1.103 99 F CA -1.078 56.840 58.000 -0.137 0.000 1.286 99 F CB 0.297 39.169 39.000 -0.214 0.000 1.105 99 F HN 0.224 nan 8.300 nan 0.000 0.583 100 C N 4.694 124.069 119.300 0.126 0.000 2.431 100 C HA 0.599 5.059 4.460 -0.000 0.000 0.321 100 C C -0.505 174.608 174.990 0.204 0.000 1.202 100 C CA -0.398 58.676 59.018 0.094 0.000 1.398 100 C CB -0.079 27.710 27.740 0.082 0.000 2.047 100 C HN 0.912 nan 8.230 nan 0.000 0.465 101 H N 1.894 120.992 119.070 0.046 0.000 2.834 101 H HA 0.448 5.004 4.556 -0.000 0.000 0.369 101 H C -0.872 174.466 175.328 0.017 0.000 1.174 101 H CA -0.726 55.336 56.048 0.024 0.000 1.165 101 H CB 1.988 31.762 29.762 0.020 0.000 1.820 101 H HN 0.597 nan 8.280 nan 0.000 0.558 102 E N 1.736 121.998 120.200 0.103 0.000 2.145 102 E HA 0.207 4.557 4.350 -0.000 0.000 0.262 102 E C -1.079 175.537 176.600 0.027 0.000 0.883 102 E CA -0.406 56.024 56.400 0.050 0.000 0.748 102 E CB 2.016 31.729 29.700 0.021 0.000 1.140 102 E HN 0.441 nan 8.360 nan 0.000 0.417 103 E N 2.626 122.849 120.200 0.037 0.000 2.234 103 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 103 E C -0.584 176.027 176.600 0.018 0.000 0.877 103 E CA -0.717 55.698 56.400 0.025 0.000 0.758 103 E CB 1.404 31.128 29.700 0.040 0.000 1.170 103 E HN 0.288 nan 8.360 nan 0.000 0.415 104 Q N 1.736 121.542 119.800 0.010 0.000 2.480 104 Q HA -0.291 4.049 4.340 -0.000 0.000 0.265 104 Q C -0.341 175.664 176.000 0.008 0.000 1.072 104 Q CA 1.149 56.957 55.803 0.008 0.000 1.018 104 Q CB -2.247 26.497 28.738 0.010 0.000 1.433 104 Q HN 0.921 nan 8.270 nan 0.000 0.513 105 N N -1.480 117.225 118.700 0.007 0.000 2.776 105 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 105 N C -1.386 174.132 175.510 0.012 0.000 1.111 105 N CA 1.219 54.274 53.050 0.008 0.000 0.711 105 N CB -0.593 37.897 38.487 0.005 0.000 1.065 105 N HN 0.447 nan 8.380 nan 0.000 0.556 106 S N -1.291 114.420 115.700 0.018 0.000 2.569 106 S HA 0.592 5.062 4.470 -0.000 0.000 0.280 106 S C -0.326 174.293 174.600 0.031 0.000 1.111 106 S CA -0.688 57.525 58.200 0.021 0.000 0.887 106 S CB 2.329 65.540 63.200 0.019 0.000 1.095 106 S HN 0.119 nan 8.310 nan 0.000 0.476 107 V N 2.334 122.266 119.914 0.030 0.000 2.572 107 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 107 V C -0.460 175.659 176.094 0.042 0.000 1.039 107 V CA -0.024 62.300 62.300 0.039 0.000 1.055 107 V CB 0.987 32.827 31.823 0.029 0.000 0.969 107 V HN 0.650 nan 8.190 nan 0.000 0.482 108 V N 4.689 124.639 119.914 0.061 0.000 2.482 108 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 108 V C -0.154 175.964 176.094 0.039 0.000 1.026 108 V CA -0.581 61.751 62.300 0.054 0.000 0.856 108 V CB 1.597 33.466 31.823 0.077 0.000 1.001 108 V HN 0.999 nan 8.190 nan 0.000 0.424 109 c N 3.741 122.349 118.600 0.013 0.000 2.398 109 c HA 0.902 5.472 4.570 -0.000 0.000 0.364 109 c C 0.786 174.865 174.090 -0.019 0.000 1.219 109 c CA -0.346 55.978 56.329 -0.009 0.000 2.312 109 c CB 0.861 43.357 42.510 -0.023 0.000 2.428 109 c HN 1.023 nan 8.230 nan 0.000 0.564 110 S N 0.202 115.887 115.700 -0.024 0.000 2.625 110 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 110 S C -1.067 173.475 174.600 -0.095 0.000 1.161 110 S CA -0.666 57.535 58.200 0.003 0.000 0.820 110 S CB 0.686 63.921 63.200 0.058 0.000 1.137 110 S HN 0.855 nan 8.310 nan 0.000 0.470 111 C N 0.796 120.039 119.300 -0.095 0.000 2.913 111 C HA 0.987 5.447 4.460 -0.000 0.000 0.322 111 C C 0.992 175.865 174.990 -0.196 0.000 1.292 111 C CA -0.568 58.242 59.018 -0.347 0.000 1.649 111 C CB 0.889 28.518 27.740 -0.185 0.000 2.139 111 C HN 1.240 nan 8.230 nan 0.000 0.475 112 A N 0.800 123.414 122.820 -0.342 0.000 2.346 112 A HA 0.516 4.836 4.320 -0.000 0.000 0.252 112 A C 0.261 177.975 177.584 0.217 0.000 1.089 112 A CA -0.200 51.883 52.037 0.075 0.000 0.797 112 A CB 0.141 19.168 19.000 0.044 0.000 1.047 112 A HN 0.877 nan 8.150 nan 0.000 0.494 113 R N -0.432 120.190 120.500 0.204 0.000 2.570 113 R HA 0.350 4.690 4.340 -0.000 0.000 0.277 113 R C 1.176 177.549 176.300 0.122 0.000 1.039 113 R CA 1.279 57.465 56.100 0.143 0.000 1.065 113 R CB 0.118 30.481 30.300 0.105 0.000 0.964 113 R HN 1.498 nan 8.270 nan 0.000 0.428 114 G N 1.201 110.027 108.800 0.043 0.000 2.176 114 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.232 114 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.232 114 G C -0.643 174.107 174.900 -0.251 0.000 0.986 114 G CA -0.402 44.638 45.100 -0.099 0.000 0.643 114 G HN 0.541 nan 8.290 nan 0.000 0.522 115 Y N 0.259 120.544 120.300 -0.025 0.000 2.536 115 Y HA 0.698 5.248 4.550 -0.000 0.000 0.347 115 Y C 0.449 176.328 175.900 -0.035 0.000 1.000 115 Y CA -0.489 57.585 58.100 -0.043 0.000 1.051 115 Y CB 2.413 40.825 38.460 -0.080 0.000 1.259 115 Y HN 0.054 nan 8.280 nan 0.000 0.468 116 T N 3.341 117.975 114.554 0.134 0.000 2.856 116 T HA 0.337 4.687 4.350 -0.000 0.000 0.283 116 T C -1.176 173.556 174.700 0.054 0.000 1.008 116 T CA -0.643 61.498 62.100 0.068 0.000 0.997 116 T CB 1.175 70.063 68.868 0.034 0.000 0.992 116 T HN 0.384 nan 8.240 nan 0.000 0.454 117 L N 3.810 125.050 121.223 0.028 0.000 2.410 117 L HA 0.568 4.908 4.340 -0.000 0.000 0.273 117 L C 0.632 177.507 176.870 0.008 0.000 1.144 117 L CA 0.012 54.856 54.840 0.007 0.000 0.863 117 L CB -0.370 41.690 42.059 0.002 0.000 1.140 117 L HN 0.823 nan 8.230 nan 0.000 0.463 118 A N 3.844 126.665 122.820 0.002 0.000 2.366 118 A HA 0.132 4.452 4.320 -0.000 0.000 0.250 118 A C 1.058 178.643 177.584 0.000 0.000 1.099 118 A CA 0.035 52.074 52.037 0.002 0.000 0.794 118 A CB 0.011 19.010 19.000 -0.002 0.000 1.056 118 A HN 0.860 nan 8.150 nan 0.000 0.499 119 D N 0.449 120.849 120.400 0.001 0.000 2.190 119 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 119 D C 1.351 177.650 176.300 -0.000 0.000 0.992 119 D CA 1.963 55.963 54.000 0.001 0.000 0.854 119 D CB -0.247 40.553 40.800 0.000 0.000 0.936 119 D HN 0.752 nan 8.370 nan 0.000 0.462 120 N N -0.075 118.624 118.700 -0.003 0.000 2.521 120 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 120 N C 1.335 176.842 175.510 -0.004 0.000 1.146 120 N CA 1.007 54.055 53.050 -0.004 0.000 0.893 120 N CB -0.362 38.122 38.487 -0.006 0.000 0.975 120 N HN 0.131 nan 8.380 nan 0.000 0.451 121 G N -0.315 108.483 108.800 -0.004 0.000 2.168 121 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 121 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 121 G C 0.704 175.597 174.900 -0.011 0.000 0.997 121 G CA 1.031 46.128 45.100 -0.004 0.000 0.708 121 G HN 0.553 nan 8.290 nan 0.000 0.520 122 K N -0.841 119.548 120.400 -0.019 0.000 2.485 122 K HA 0.539 4.859 4.320 -0.000 0.000 0.200 122 K C 1.435 178.007 176.600 -0.048 0.000 1.344 122 K CA 0.371 56.640 56.287 -0.029 0.000 0.948 122 K CB 0.474 32.961 32.500 -0.022 0.000 1.454 122 K HN 0.520 nan 8.250 nan 0.000 0.502 123 A N 1.229 124.025 122.820 -0.040 0.000 2.332 123 A HA 0.367 4.687 4.320 -0.000 0.000 0.258 123 A C -0.260 177.292 177.584 -0.053 0.000 1.087 123 A CA -0.232 51.776 52.037 -0.049 0.000 0.802 123 A CB 0.260 19.243 19.000 -0.028 0.000 1.042 123 A HN 0.405 nan 8.150 nan 0.000 0.489 124 C N 1.725 120.981 119.300 -0.074 0.000 2.298 124 C HA 0.558 5.018 4.460 -0.000 0.000 0.323 124 C C 0.025 175.080 174.990 0.108 0.000 1.284 124 C CA -0.388 58.601 59.018 -0.047 0.000 1.577 124 C CB -0.673 26.892 27.740 -0.292 0.000 2.249 124 C HN 0.631 nan 8.230 nan 0.000 0.497 125 I N 6.371 127.035 120.570 0.158 0.000 2.339 125 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 125 I C -1.919 174.273 176.117 0.126 0.000 0.994 125 I CA -1.732 59.649 61.300 0.134 0.000 1.191 125 I CB 1.590 39.619 38.000 0.048 0.000 1.343 125 I HN 0.390 nan 8.210 nan 0.000 0.458 126 P HA 0.046 nan 4.420 nan 0.000 0.272 126 P C 0.473 177.660 177.300 -0.188 0.000 1.223 126 P CA -0.070 62.843 63.100 -0.312 0.000 0.784 126 P CB 0.921 32.433 31.700 -0.314 0.000 0.923 127 T N -1.314 113.110 114.554 -0.218 0.000 3.022 127 T HA 0.349 4.699 4.350 -0.000 0.000 0.250 127 T C 0.860 175.492 174.700 -0.112 0.000 1.060 127 T CA 0.210 62.236 62.100 -0.123 0.000 1.013 127 T CB -0.166 68.647 68.868 -0.092 0.000 0.982 127 T HN 0.543 nan 8.240 nan 0.000 0.508 128 G N 1.413 110.125 108.800 -0.146 0.000 2.798 128 G HA2 0.585 4.544 3.960 -0.000 0.000 0.286 128 G HA3 0.585 4.544 3.960 -0.000 0.000 0.286 128 G C -2.090 172.711 174.900 -0.164 0.000 1.389 128 G CA -1.318 43.714 45.100 -0.114 0.000 0.894 128 G HN -0.101 nan 8.290 nan 0.000 0.488 129 P HA -0.004 nan 4.420 nan 0.000 0.226 129 P C -0.593 176.277 177.300 -0.717 0.000 1.153 129 P CA 0.959 63.806 63.100 -0.421 0.000 0.777 129 P CB 0.187 31.637 31.700 -0.415 0.000 0.794 130 Y N 1.406 121.667 120.300 -0.065 0.000 2.562 130 Y HA 0.334 4.884 4.550 -0.000 0.000 0.363 130 Y C -1.843 174.007 175.900 -0.084 0.000 0.991 130 Y CA -2.762 55.304 58.100 -0.056 0.000 1.121 130 Y CB 0.098 38.536 38.460 -0.036 0.000 1.159 130 Y HN 0.019 nan 8.280 nan 0.000 0.651 131 P HA 0.091 nan 4.420 nan 0.000 0.272 131 P C 0.230 177.529 177.300 -0.002 0.000 1.223 131 P CA -0.232 62.755 63.100 -0.188 0.000 0.784 131 P CB 1.038 32.453 31.700 -0.474 0.000 0.923 132 C N -0.400 118.927 119.300 0.045 0.000 2.679 132 C HA 0.533 4.993 4.460 -0.000 0.000 0.417 132 C C 1.660 176.764 174.990 0.190 0.000 1.302 132 C CA 0.459 59.555 59.018 0.131 0.000 1.973 132 C CB -0.969 26.857 27.740 0.143 0.000 2.715 132 C HN 1.028 nan 8.230 nan 0.000 0.628 133 G N 1.637 110.513 108.800 0.126 0.000 2.184 133 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.264 133 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.264 133 G C -0.125 174.831 174.900 0.094 0.000 0.975 133 G CA 0.524 45.684 45.100 0.101 0.000 0.642 133 G HN 0.851 nan 8.290 nan 0.000 0.536 134 K N 1.062 121.526 120.400 0.107 0.000 2.265 134 K HA 0.410 4.730 4.320 -0.000 0.000 0.267 134 K C 0.690 177.337 176.600 0.079 0.000 0.994 134 K CA -0.467 55.873 56.287 0.087 0.000 0.860 134 K CB 1.339 33.891 32.500 0.088 0.000 1.099 134 K HN 0.534 nan 8.250 nan 0.000 0.448 135 Q N 0.634 120.470 119.800 0.060 0.000 2.395 135 Q HA 0.037 4.377 4.340 -0.000 0.000 0.271 135 Q C 0.167 176.209 176.000 0.071 0.000 1.026 135 Q CA 0.435 56.272 55.803 0.057 0.000 0.900 135 Q CB 0.338 29.100 28.738 0.039 0.000 1.266 135 Q HN 0.532 nan 8.270 nan 0.000 0.430 136 T N -0.007 114.598 114.554 0.086 0.000 3.316 136 T HA 0.460 4.810 4.350 -0.000 0.000 0.341 136 T C -0.203 174.542 174.700 0.074 0.000 1.397 136 T CA -0.529 61.640 62.100 0.115 0.000 1.085 136 T CB -0.461 68.513 68.868 0.177 0.000 1.160 136 T HN 0.349 nan 8.240 nan 0.000 0.694 137 L N 3.600 124.853 121.223 0.049 0.000 2.504 137 L HA 0.538 4.878 4.340 -0.000 0.000 0.249 137 L C 0.265 177.148 176.870 0.023 0.000 1.120 137 L CA -0.501 54.359 54.840 0.032 0.000 0.997 137 L CB -0.099 41.974 42.059 0.023 0.000 1.349 137 L HN 0.772 nan 8.230 nan 0.000 0.439 138 E N 0.000 120.217 120.200 0.028 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.410 56.400 0.016 0.000 0.976 138 E CB 0.000 29.701 29.700 0.002 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440