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 2d1j_1_B DATA FIRST_RESID 85 DATA SEQUENCE TRKLcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLE 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.700 174.700 0.000 0.000 1.109 85 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 85 T CB 0.000 68.868 68.868 0.000 0.000 0.612 86 R N 0.219 120.719 120.500 -0.001 0.000 2.449 86 R HA 0.766 5.106 4.340 -0.000 0.000 0.296 86 R C 0.163 176.463 176.300 -0.000 0.000 1.047 86 R CA 0.311 56.410 56.100 -0.001 0.000 1.018 86 R CB -1.033 29.266 30.300 -0.002 0.000 0.962 86 R HN 1.535 nan 8.270 nan 0.000 0.428 87 K N 1.824 122.224 120.400 0.001 0.000 2.480 87 K HA 0.838 5.158 4.320 -0.000 0.000 0.258 87 K C 0.821 177.422 176.600 0.003 0.000 0.990 87 K CA -0.038 56.250 56.287 0.002 0.000 0.857 87 K CB 0.655 33.157 32.500 0.003 0.000 1.384 87 K HN 1.129 nan 8.250 nan 0.000 0.446 88 L N -1.022 120.204 121.223 0.004 0.000 6.328 88 L HA -0.429 3.911 4.340 -0.000 0.000 0.053 88 L C 2.062 178.933 176.870 0.002 0.000 2.032 88 L CA 1.272 56.116 54.840 0.007 0.000 1.701 88 L CB -1.845 40.221 42.059 0.012 0.000 2.706 88 L HN 0.931 nan 8.230 nan 0.000 1.012 89 c N -0.221 118.380 118.600 0.002 0.000 2.401 89 c HA -0.141 4.429 4.570 -0.000 0.000 0.286 89 c C 2.676 176.760 174.090 -0.011 0.000 1.332 89 c CA 1.373 57.696 56.329 -0.010 0.000 1.795 89 c CB -1.202 41.297 42.510 -0.019 0.000 1.922 89 c HN 0.651 nan 8.230 nan 0.000 0.520 90 S N -0.407 115.290 115.700 -0.006 0.000 2.527 90 S HA 0.072 4.542 4.470 -0.000 0.000 0.222 90 S C 0.423 175.019 174.600 -0.006 0.000 0.985 90 S CA 0.260 58.456 58.200 -0.006 0.000 0.921 90 S CB -0.118 63.080 63.200 -0.004 0.000 0.772 90 S HN 0.441 nan 8.310 nan 0.000 0.529 91 L N 3.131 124.351 121.223 -0.006 0.000 2.288 91 L HA 0.361 4.701 4.340 -0.000 0.000 0.283 91 L C -0.230 176.635 176.870 -0.008 0.000 1.072 91 L CA -0.178 54.658 54.840 -0.006 0.000 0.862 91 L CB -0.607 41.450 42.059 -0.003 0.000 1.245 91 L HN 0.041 nan 8.230 nan 0.000 0.432 92 D N 3.419 123.813 120.400 -0.010 0.000 2.686 92 D HA -0.298 4.342 4.640 -0.000 0.000 0.235 92 D C 0.815 177.105 176.300 -0.017 0.000 1.160 92 D CA 1.288 55.280 54.000 -0.013 0.000 0.645 92 D CB -0.956 39.837 40.800 -0.012 0.000 1.039 92 D HN 0.866 nan 8.370 nan 0.000 0.423 93 N N -0.744 117.945 118.700 -0.019 0.000 2.708 93 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 93 N C 0.960 176.455 175.510 -0.025 0.000 1.123 93 N CA 2.486 55.520 53.050 -0.026 0.000 0.739 93 N CB -1.228 37.240 38.487 -0.032 0.000 1.113 93 N HN 1.281 nan 8.380 nan 0.000 0.561 94 G N -0.483 108.307 108.800 -0.016 0.000 2.143 94 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 94 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 94 G C 0.394 175.289 174.900 -0.009 0.000 0.991 94 G CA 0.819 45.914 45.100 -0.009 0.000 0.689 94 G HN 0.860 nan 8.290 nan 0.000 0.522 95 D N -2.470 117.921 120.400 -0.014 0.000 3.046 95 D HA -0.207 4.433 4.640 -0.000 0.000 0.210 95 D C 0.927 177.212 176.300 -0.024 0.000 1.124 95 D CA 1.410 55.400 54.000 -0.017 0.000 0.986 95 D CB -1.694 39.100 40.800 -0.010 0.000 1.118 95 D HN 0.895 nan 8.370 nan 0.000 0.416 96 c N 0.087 118.668 118.600 -0.031 0.000 2.534 96 c HA 0.237 4.807 4.570 -0.000 0.000 0.385 96 c C 1.919 175.966 174.090 -0.072 0.000 1.264 96 c CA -0.793 55.508 56.329 -0.046 0.000 2.342 96 c CB 0.983 43.464 42.510 -0.048 0.000 2.564 96 c HN 0.210 nan 8.230 nan 0.000 0.603 97 D N -0.291 120.050 120.400 -0.097 0.000 2.144 97 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 97 D C 1.499 177.683 176.300 -0.193 0.000 0.978 97 D CA 1.483 55.404 54.000 -0.132 0.000 0.833 97 D CB 0.301 41.008 40.800 -0.154 0.000 0.961 97 D HN 0.703 nan 8.370 nan 0.000 0.470 98 Q N -1.469 118.178 119.800 -0.256 0.000 3.047 98 Q HA 0.252 4.592 4.340 -0.000 0.000 0.211 98 Q C -0.455 175.394 176.000 -0.252 0.000 1.151 98 Q CA -0.716 54.857 55.803 -0.384 0.000 0.364 98 Q CB 0.310 28.605 28.738 -0.738 0.000 5.593 98 Q HN -0.040 nan 8.270 nan 0.000 0.295 99 F N 0.947 120.826 119.950 -0.119 0.000 2.459 99 F HA 0.327 4.854 4.527 0.000 0.000 0.346 99 F C 0.217 175.807 175.800 -0.350 0.000 1.128 99 F CA -1.145 56.725 58.000 -0.217 0.000 1.268 99 F CB 0.468 39.367 39.000 -0.167 0.000 1.161 99 F HN 0.225 nan 8.300 nan 0.000 0.583 100 c N 4.683 123.091 118.600 -0.320 0.000 2.481 100 c HA 0.607 5.177 4.570 -0.000 0.000 0.324 100 c C -1.081 172.702 174.090 -0.512 0.000 1.170 100 c CA -0.353 55.776 56.329 -0.332 0.000 1.361 100 c CB 0.033 42.472 42.510 -0.119 0.000 1.977 100 c HN 0.897 nan 8.230 nan 0.000 0.459 101 H N 3.098 122.199 119.070 0.051 0.000 2.717 101 H HA 0.394 4.950 4.556 -0.000 0.000 0.366 101 H C -1.076 174.264 175.328 0.021 0.000 1.132 101 H CA -0.555 55.510 56.048 0.029 0.000 1.180 101 H CB 1.601 31.378 29.762 0.025 0.000 1.678 101 H HN 0.626 nan 8.280 nan 0.000 0.537 102 E N 2.300 122.576 120.200 0.127 0.000 2.014 102 E HA 0.154 4.504 4.350 -0.000 0.000 0.275 102 E C -0.624 176.018 176.600 0.070 0.000 0.997 102 E CA -0.247 56.200 56.400 0.077 0.000 0.804 102 E CB 1.165 30.891 29.700 0.044 0.000 1.090 102 E HN 0.463 nan 8.360 nan 0.000 0.401 103 E N 2.894 123.131 120.200 0.062 0.000 2.174 103 E HA 0.285 4.635 4.350 -0.000 0.000 0.282 103 E C 0.513 177.128 176.600 0.025 0.000 0.992 103 E CA 0.038 56.459 56.400 0.034 0.000 0.803 103 E CB 1.221 30.933 29.700 0.019 0.000 1.090 103 E HN 0.601 nan 8.360 nan 0.000 0.396 104 Q N 2.477 122.287 119.800 0.017 0.000 0.968 104 Q HA -0.287 4.053 4.340 -0.000 0.000 0.349 104 Q C -0.323 175.687 176.000 0.017 0.000 1.042 104 Q CA 1.703 57.515 55.803 0.014 0.000 0.517 104 Q CB -1.170 27.575 28.738 0.011 0.000 5.043 104 Q HN 0.684 nan 8.270 nan 0.000 0.448 105 N N 1.190 119.899 118.700 0.014 0.000 3.271 105 N HA 0.520 5.260 4.740 -0.000 0.000 0.303 105 N C -0.846 174.674 175.510 0.016 0.000 1.415 105 N CA 0.817 53.876 53.050 0.014 0.000 1.159 105 N CB 0.769 39.262 38.487 0.011 0.000 1.432 105 N HN 1.162 nan 8.380 nan 0.000 0.521 106 S N -2.194 113.519 115.700 0.022 0.000 2.588 106 S HA 0.477 4.947 4.470 -0.000 0.000 0.269 106 S C -0.896 173.726 174.600 0.037 0.000 1.157 106 S CA -0.841 57.374 58.200 0.024 0.000 0.824 106 S CB 0.934 64.147 63.200 0.021 0.000 1.126 106 S HN -0.142 nan 8.310 nan 0.000 0.464 107 V N 1.789 121.726 119.914 0.038 0.000 2.530 107 V HA 0.477 4.597 4.120 -0.000 0.000 0.282 107 V C -0.393 175.746 176.094 0.077 0.000 1.048 107 V CA -0.297 62.035 62.300 0.054 0.000 0.997 107 V CB 1.132 32.976 31.823 0.035 0.000 0.987 107 V HN 0.734 nan 8.190 nan 0.000 0.477 108 V N 4.809 124.805 119.914 0.136 0.000 2.448 108 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 108 V C -0.040 176.240 176.094 0.310 0.000 1.025 108 V CA -0.497 61.907 62.300 0.172 0.000 0.859 108 V CB 1.651 33.548 31.823 0.125 0.000 0.988 108 V HN 0.996 nan 8.190 nan 0.000 0.431 109 c N 3.842 122.558 118.600 0.192 0.000 2.365 109 c HA 0.931 5.501 4.570 -0.000 0.000 0.349 109 c C 0.663 174.893 174.090 0.232 0.000 1.191 109 c CA -0.325 56.104 56.329 0.167 0.000 2.114 109 c CB 1.147 43.690 42.510 0.056 0.000 2.367 109 c HN 1.055 nan 8.230 nan 0.000 0.530 110 S N 0.096 115.951 115.700 0.259 0.000 2.688 110 S HA 0.809 5.279 4.470 -0.000 0.000 0.275 110 S C -1.263 173.327 174.600 -0.017 0.000 1.175 110 S CA -0.649 57.686 58.200 0.225 0.000 0.818 110 S CB 0.724 64.171 63.200 0.412 0.000 1.157 110 S HN 0.820 nan 8.310 nan 0.000 0.482 111 c N 0.985 119.563 118.600 -0.036 0.000 2.802 111 c HA 0.952 5.522 4.570 -0.000 0.000 0.307 111 c C 1.029 175.022 174.090 -0.161 0.000 1.222 111 c CA -0.427 55.705 56.329 -0.329 0.000 1.580 111 c CB 0.920 43.354 42.510 -0.127 0.000 2.119 111 c HN 1.261 nan 8.230 nan 0.000 0.479 112 A N 1.544 124.151 122.820 -0.356 0.000 2.475 112 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 112 A C 0.614 178.356 177.584 0.264 0.000 1.087 112 A CA 0.035 52.145 52.037 0.122 0.000 0.779 112 A CB 0.107 19.151 19.000 0.073 0.000 1.036 112 A HN 0.876 nan 8.150 nan 0.000 0.506 113 R N -0.281 120.371 120.500 0.254 0.000 2.538 113 R HA 0.412 4.752 4.340 -0.000 0.000 0.282 113 R C 1.461 177.866 176.300 0.174 0.000 1.009 113 R CA 0.803 57.015 56.100 0.187 0.000 1.063 113 R CB -0.604 29.776 30.300 0.134 0.000 0.945 113 R HN 2.481 nan 8.270 nan 0.000 0.414 114 G N 0.369 109.219 108.800 0.084 0.000 2.157 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.239 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.239 114 G C -0.389 174.352 174.900 -0.266 0.000 0.982 114 G CA 0.047 45.101 45.100 -0.076 0.000 0.650 114 G HN 0.622 nan 8.290 nan 0.000 0.527 115 Y N 0.440 120.738 120.300 -0.004 0.000 2.536 115 Y HA 0.683 5.233 4.550 -0.000 0.000 0.347 115 Y C 0.701 176.593 175.900 -0.014 0.000 1.000 115 Y CA -0.112 57.974 58.100 -0.022 0.000 1.051 115 Y CB 2.250 40.678 38.460 -0.053 0.000 1.259 115 Y HN 0.321 nan 8.280 nan 0.000 0.468 116 T N -0.277 114.361 114.554 0.140 0.000 2.908 116 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 116 T C -1.136 173.609 174.700 0.075 0.000 1.034 116 T CA -0.898 61.253 62.100 0.085 0.000 1.010 116 T CB 1.644 70.539 68.868 0.044 0.000 1.068 116 T HN 0.450 nan 8.240 nan 0.000 0.481 117 L N 2.626 123.880 121.223 0.051 0.000 2.367 117 L HA 0.623 4.963 4.340 -0.000 0.000 0.275 117 L C 0.675 177.561 176.870 0.026 0.000 1.129 117 L CA 0.042 54.902 54.840 0.033 0.000 0.839 117 L CB -0.165 41.914 42.059 0.033 0.000 1.133 117 L HN 1.043 nan 8.230 nan 0.000 0.453 118 A N 3.579 126.410 122.820 0.019 0.000 2.327 118 A HA 0.167 4.487 4.320 -0.000 0.000 0.255 118 A C 0.971 178.562 177.584 0.012 0.000 1.099 118 A CA -0.049 51.997 52.037 0.015 0.000 0.801 118 A CB 0.035 19.041 19.000 0.010 0.000 1.062 118 A HN 0.856 nan 8.150 nan 0.000 0.496 119 D N 0.481 120.887 120.400 0.009 0.000 2.221 119 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 119 D C 1.193 177.497 176.300 0.008 0.000 0.982 119 D CA 1.747 55.752 54.000 0.008 0.000 0.857 119 D CB -0.230 40.574 40.800 0.006 0.000 0.934 119 D HN 0.729 nan 8.370 nan 0.000 0.475 120 N N 0.233 118.937 118.700 0.006 0.000 2.521 120 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 120 N C 1.407 176.921 175.510 0.007 0.000 1.146 120 N CA 1.010 54.063 53.050 0.005 0.000 0.893 120 N CB -0.345 38.143 38.487 0.002 0.000 0.975 120 N HN 0.147 nan 8.380 nan 0.000 0.451 121 G N -0.259 108.548 108.800 0.010 0.000 2.166 121 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 121 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 121 G C 0.754 175.662 174.900 0.013 0.000 0.986 121 G CA 0.964 46.073 45.100 0.015 0.000 0.683 121 G HN 0.554 nan 8.290 nan 0.000 0.527 122 K N -0.942 119.459 120.400 0.002 0.000 2.556 122 K HA 0.561 4.881 4.320 -0.000 0.000 0.201 122 K C 1.233 177.817 176.600 -0.027 0.000 1.423 122 K CA 0.485 56.766 56.287 -0.009 0.000 1.010 122 K CB 0.731 33.226 32.500 -0.009 0.000 1.409 122 K HN 0.548 nan 8.250 nan 0.000 0.538 123 A N 0.798 123.605 122.820 -0.021 0.000 2.293 123 A HA 0.500 4.820 4.320 -0.000 0.000 0.302 123 A C -0.536 177.033 177.584 -0.024 0.000 1.119 123 A CA -0.400 51.620 52.037 -0.029 0.000 0.823 123 A CB 0.585 19.578 19.000 -0.013 0.000 1.097 123 A HN 0.325 nan 8.150 nan 0.000 0.491 124 c N 2.419 120.997 118.600 -0.036 0.000 2.319 124 c HA 0.555 5.125 4.570 -0.000 0.000 0.323 124 c C -0.417 173.759 174.090 0.144 0.000 1.277 124 c CA -0.600 55.732 56.329 0.005 0.000 1.517 124 c CB -0.063 42.337 42.510 -0.182 0.000 2.206 124 c HN 0.600 nan 8.230 nan 0.000 0.486 125 I N 5.355 126.026 120.570 0.169 0.000 2.354 125 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 125 I C -2.224 173.952 176.117 0.098 0.000 0.989 125 I CA -3.368 58.007 61.300 0.125 0.000 1.188 125 I CB 1.053 39.081 38.000 0.047 0.000 1.342 125 I HN 0.280 nan 8.210 nan 0.000 0.457 126 P HA 0.120 nan 4.420 nan 0.000 0.271 126 P C 0.857 178.024 177.300 -0.222 0.000 1.220 126 P CA 0.011 62.884 63.100 -0.378 0.000 0.768 126 P CB 0.366 31.882 31.700 -0.308 0.000 0.848 127 T N -0.037 114.378 114.554 -0.232 0.000 3.107 127 T HA 0.393 4.743 4.350 -0.000 0.000 0.249 127 T C 0.751 175.381 174.700 -0.117 0.000 1.096 127 T CA 0.070 62.094 62.100 -0.127 0.000 1.012 127 T CB -0.360 68.459 68.868 -0.082 0.000 0.977 127 T HN 0.475 nan 8.240 nan 0.000 0.527 128 G N 1.416 110.123 108.800 -0.155 0.000 2.663 128 G HA2 0.640 4.600 3.960 -0.000 0.000 0.299 128 G HA3 0.640 4.600 3.960 -0.000 0.000 0.299 128 G C -3.180 171.621 174.900 -0.165 0.000 1.372 128 G CA -1.261 43.766 45.100 -0.121 0.000 0.781 128 G HN 0.114 nan 8.290 nan 0.000 0.491 129 P HA 0.386 nan 4.420 nan 0.000 0.278 129 P C -1.041 176.086 177.300 -0.289 0.000 1.266 129 P CA -0.312 62.559 63.100 -0.381 0.000 0.807 129 P CB 0.374 31.777 31.700 -0.495 0.000 1.094 130 Y N -3.068 117.205 120.300 -0.046 0.000 3.168 130 Y HA -0.155 4.395 4.550 0.000 0.000 0.207 130 Y C -1.532 174.332 175.900 -0.060 0.000 1.280 130 Y CA -0.368 57.710 58.100 -0.037 0.000 1.235 130 Y CB -3.133 35.313 38.460 -0.024 0.000 1.370 130 Y HN 0.368 nan 8.280 nan 0.000 0.537 131 P HA 0.273 nan 4.420 nan 0.000 0.274 131 P C 0.524 177.849 177.300 0.040 0.000 1.237 131 P CA -0.099 62.925 63.100 -0.127 0.000 0.793 131 P CB 0.815 32.269 31.700 -0.409 0.000 0.977 132 C N -0.760 118.599 119.300 0.098 0.000 2.665 132 C HA 0.525 4.985 4.460 -0.000 0.000 0.416 132 C C 1.618 176.731 174.990 0.206 0.000 1.305 132 C CA 0.600 59.715 59.018 0.162 0.000 1.903 132 C CB -1.127 26.719 27.740 0.177 0.000 2.704 132 C HN 1.014 nan 8.230 nan 0.000 0.629 133 G N 1.851 110.734 108.800 0.138 0.000 2.176 133 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.253 133 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.253 133 G C -0.157 174.804 174.900 0.100 0.000 0.979 133 G CA 0.425 45.592 45.100 0.111 0.000 0.641 133 G HN 0.869 nan 8.290 nan 0.000 0.530 134 K N 0.865 121.333 120.400 0.112 0.000 2.244 134 K HA 0.414 4.734 4.320 -0.000 0.000 0.260 134 K C 0.456 177.105 176.600 0.081 0.000 0.951 134 K CA -0.591 55.750 56.287 0.090 0.000 0.826 134 K CB 1.572 34.126 32.500 0.090 0.000 1.108 134 K HN 0.458 nan 8.250 nan 0.000 0.433 135 Q N 1.078 120.915 119.800 0.061 0.000 2.361 135 Q HA 0.042 4.382 4.340 -0.000 0.000 0.276 135 Q C 0.143 176.186 176.000 0.073 0.000 1.022 135 Q CA 0.345 56.183 55.803 0.059 0.000 0.898 135 Q CB 0.406 29.168 28.738 0.041 0.000 1.246 135 Q HN 0.556 nan 8.270 nan 0.000 0.410 136 T N -0.477 114.132 114.554 0.092 0.000 2.832 136 T HA 0.258 4.608 4.350 -0.000 0.000 0.296 136 T C 0.676 175.428 174.700 0.087 0.000 0.968 136 T CA -0.537 61.643 62.100 0.133 0.000 1.107 136 T CB 0.522 69.511 68.868 0.203 0.000 0.916 136 T HN 0.552 nan 8.240 nan 0.000 0.517 137 L N 0.948 122.211 121.223 0.066 0.000 2.638 137 L HA 0.420 4.760 4.340 -0.000 0.000 0.232 137 L C 1.349 178.242 176.870 0.038 0.000 1.099 137 L CA 0.392 55.252 54.840 0.035 0.000 0.883 137 L CB -0.321 41.742 42.059 0.007 0.000 1.136 137 L HN 1.043 nan 8.230 nan 0.000 0.492 138 E N 0.000 120.241 120.200 0.069 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.449 56.400 0.082 0.000 0.976 138 E CB 0.000 29.724 29.700 0.040 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440