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 2p93_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 0.012 0.000 0.988 87 K CA 0.000 56.292 56.287 0.008 0.000 0.838 87 K CB 0.000 32.504 32.500 0.007 0.000 1.064 88 L N 0.626 121.856 121.223 0.013 0.000 5.704 88 L HA -0.445 3.895 4.340 -0.000 0.000 0.053 88 L C 1.866 178.749 176.870 0.021 0.000 2.571 88 L CA 2.518 57.369 54.840 0.017 0.000 1.641 88 L CB -2.081 39.990 42.059 0.020 0.000 2.792 88 L HN 0.375 nan 8.230 nan 0.000 0.961 89 C N -0.659 118.659 119.300 0.030 0.000 2.409 89 C HA -0.123 4.337 4.460 -0.000 0.000 0.284 89 C C 2.672 177.679 174.990 0.028 0.000 1.354 89 C CA 1.203 60.243 59.018 0.037 0.000 1.787 89 C CB -1.241 26.532 27.740 0.054 0.000 1.900 89 C HN 0.677 nan 8.230 nan 0.000 0.520 90 S N -0.260 115.452 115.700 0.020 0.000 2.453 90 S HA 0.029 4.499 4.470 -0.000 0.000 0.231 90 S C 0.686 175.293 174.600 0.013 0.000 1.005 90 S CA 0.511 58.721 58.200 0.015 0.000 0.949 90 S CB -0.128 63.079 63.200 0.011 0.000 0.774 90 S HN 0.535 nan 8.310 nan 0.000 0.510 91 L N 3.069 124.299 121.223 0.012 0.000 2.282 91 L HA 0.218 4.558 4.340 -0.000 0.000 0.287 91 L C -0.283 176.592 176.870 0.008 0.000 1.075 91 L CA 0.487 55.332 54.840 0.009 0.000 0.839 91 L CB -0.613 41.451 42.059 0.008 0.000 1.219 91 L HN 0.125 nan 8.230 nan 0.000 0.434 92 D N 3.508 123.912 120.400 0.007 0.000 2.702 92 D HA -0.291 4.349 4.640 -0.000 0.000 0.233 92 D C 0.901 177.204 176.300 0.006 0.000 1.164 92 D CA 1.346 55.349 54.000 0.004 0.000 0.638 92 D CB -0.831 39.970 40.800 0.001 0.000 1.041 92 D HN 0.932 nan 8.370 nan 0.000 0.422 93 N N -1.044 117.663 118.700 0.013 0.000 2.725 93 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 93 N C 0.908 176.428 175.510 0.017 0.000 1.103 93 N CA 2.231 55.293 53.050 0.019 0.000 0.707 93 N CB -1.242 37.253 38.487 0.013 0.000 1.043 93 N HN 1.081 nan 8.380 nan 0.000 0.553 94 G N -0.018 108.791 108.800 0.015 0.000 2.233 94 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.270 94 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.270 94 G C 0.456 175.358 174.900 0.004 0.000 1.011 94 G CA 1.126 46.235 45.100 0.014 0.000 0.762 94 G HN 1.056 nan 8.290 nan 0.000 0.511 95 D N -3.022 117.377 120.400 -0.002 0.000 3.079 95 D HA -0.205 4.435 4.640 -0.000 0.000 0.214 95 D C 0.853 177.142 176.300 -0.019 0.000 1.145 95 D CA 1.295 55.289 54.000 -0.010 0.000 0.958 95 D CB -1.687 39.109 40.800 -0.007 0.000 1.117 95 D HN 0.843 nan 8.370 nan 0.000 0.416 96 c N 0.056 118.644 118.600 -0.020 0.000 2.605 96 c HA 0.253 4.823 4.570 -0.000 0.000 0.404 96 c C 1.929 175.980 174.090 -0.064 0.000 1.284 96 c CA -0.679 55.626 56.329 -0.039 0.000 2.199 96 c CB 0.988 43.482 42.510 -0.027 0.000 2.647 96 c HN 0.252 nan 8.230 nan 0.000 0.604 97 D N -0.266 120.074 120.400 -0.101 0.000 2.123 97 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 97 D C 1.612 177.801 176.300 -0.185 0.000 0.976 97 D CA 1.542 55.461 54.000 -0.136 0.000 0.831 97 D CB 0.319 41.018 40.800 -0.169 0.000 0.974 97 D HN 0.714 nan 8.370 nan 0.000 0.469 98 Q N -1.417 118.237 119.800 -0.243 0.000 3.016 98 Q HA 0.239 4.579 4.340 -0.000 0.000 0.209 98 Q C -0.371 175.541 176.000 -0.146 0.000 1.139 98 Q CA -0.728 54.877 55.803 -0.330 0.000 0.342 98 Q CB 0.167 28.477 28.738 -0.714 0.000 5.522 98 Q HN -0.024 nan 8.270 nan 0.000 0.305 99 F N 1.112 120.995 119.950 -0.111 0.000 2.572 99 F HA 0.167 4.694 4.527 -0.000 0.000 0.370 99 F C 0.252 175.979 175.800 -0.121 0.000 1.103 99 F CA -1.069 56.862 58.000 -0.114 0.000 1.286 99 F CB 0.241 39.130 39.000 -0.184 0.000 1.105 99 F HN 0.223 nan 8.300 nan 0.000 0.583 100 C N 4.594 123.986 119.300 0.154 0.000 2.431 100 C HA 0.585 5.045 4.460 -0.000 0.000 0.321 100 C C -0.621 174.522 174.990 0.255 0.000 1.202 100 C CA -0.429 58.656 59.018 0.112 0.000 1.398 100 C CB -0.058 27.737 27.740 0.091 0.000 2.047 100 C HN 0.893 nan 8.230 nan 0.000 0.465 101 H N 2.310 121.407 119.070 0.046 0.000 2.690 101 H HA 0.381 4.937 4.556 -0.000 0.000 0.368 101 H C -0.807 174.532 175.328 0.018 0.000 1.150 101 H CA -0.651 55.412 56.048 0.025 0.000 1.174 101 H CB 1.928 31.703 29.762 0.022 0.000 1.684 101 H HN 0.593 nan 8.280 nan 0.000 0.538 102 E N 2.352 122.618 120.200 0.110 0.000 2.063 102 E HA 0.140 4.490 4.350 -0.000 0.000 0.265 102 E C -0.907 175.715 176.600 0.038 0.000 0.919 102 E CA -0.350 56.084 56.400 0.057 0.000 0.756 102 E CB 1.256 30.972 29.700 0.027 0.000 1.120 102 E HN 0.470 nan 8.360 nan 0.000 0.414 103 E N 3.296 123.525 120.200 0.049 0.000 2.114 103 E HA 0.111 4.461 4.350 -0.000 0.000 0.266 103 E C -0.562 176.052 176.600 0.024 0.000 0.896 103 E CA -0.653 55.768 56.400 0.035 0.000 0.750 103 E CB 1.033 30.765 29.700 0.053 0.000 1.121 103 E HN 0.266 nan 8.360 nan 0.000 0.413 104 Q N 2.267 122.076 119.800 0.014 0.000 2.464 104 Q HA -0.255 4.085 4.340 -0.000 0.000 0.304 104 Q C -0.275 175.732 176.000 0.011 0.000 1.401 104 Q CA 0.717 56.526 55.803 0.011 0.000 0.806 104 Q CB -1.965 26.780 28.738 0.012 0.000 1.134 104 Q HN 0.933 nan 8.270 nan 0.000 0.411 105 N N -1.439 117.268 118.700 0.010 0.000 2.714 105 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 105 N C -1.338 174.180 175.510 0.014 0.000 1.117 105 N CA 1.454 54.511 53.050 0.010 0.000 0.719 105 N CB -0.286 38.205 38.487 0.007 0.000 1.081 105 N HN 0.444 nan 8.380 nan 0.000 0.557 106 S N -1.160 114.552 115.700 0.020 0.000 2.536 106 S HA 0.554 5.024 4.470 -0.000 0.000 0.287 106 S C -0.287 174.332 174.600 0.032 0.000 1.101 106 S CA -0.733 57.480 58.200 0.022 0.000 0.950 106 S CB 2.403 65.615 63.200 0.020 0.000 1.056 106 S HN 0.111 nan 8.310 nan 0.000 0.481 107 V N 2.714 122.646 119.914 0.030 0.000 2.637 107 V HA 0.309 4.429 4.120 -0.000 0.000 0.296 107 V C -0.402 175.716 176.094 0.040 0.000 1.046 107 V CA 0.045 62.368 62.300 0.039 0.000 1.066 107 V CB 1.108 32.948 31.823 0.028 0.000 0.968 107 V HN 0.672 nan 8.190 nan 0.000 0.483 108 V N 4.431 124.378 119.914 0.055 0.000 2.488 108 V HA 0.295 4.414 4.120 -0.000 0.000 0.293 108 V C -0.200 175.903 176.094 0.015 0.000 1.027 108 V CA -0.624 61.701 62.300 0.042 0.000 0.862 108 V CB 1.446 33.309 31.823 0.068 0.000 1.008 108 V HN 0.984 nan 8.190 nan 0.000 0.428 109 c N 3.683 122.279 118.600 -0.006 0.000 2.459 109 c HA 0.886 5.455 4.570 -0.000 0.000 0.374 109 c C 0.880 174.943 174.090 -0.044 0.000 1.241 109 c CA -0.298 56.013 56.329 -0.030 0.000 2.352 109 c CB 0.816 43.304 42.510 -0.036 0.000 2.490 109 c HN 1.017 nan 8.230 nan 0.000 0.583 110 S N 0.169 115.839 115.700 -0.050 0.000 2.671 110 S HA 0.835 5.305 4.470 -0.000 0.000 0.277 110 S C -1.137 173.382 174.600 -0.135 0.000 1.165 110 S CA -0.674 57.515 58.200 -0.017 0.000 0.822 110 S CB 0.801 64.029 63.200 0.047 0.000 1.150 110 S HN 0.845 nan 8.310 nan 0.000 0.479 111 C N 0.797 120.014 119.300 -0.139 0.000 2.889 111 C HA 0.965 5.425 4.460 -0.000 0.000 0.307 111 C C 1.015 175.856 174.990 -0.249 0.000 1.251 111 C CA -0.626 58.149 59.018 -0.405 0.000 1.593 111 C CB 0.929 28.549 27.740 -0.201 0.000 2.104 111 C HN 1.237 nan 8.230 nan 0.000 0.476 112 A N 1.117 123.689 122.820 -0.413 0.000 2.366 112 A HA 0.467 4.787 4.320 -0.000 0.000 0.250 112 A C 0.465 178.179 177.584 0.217 0.000 1.099 112 A CA -0.051 52.028 52.037 0.071 0.000 0.794 112 A CB 0.125 19.162 19.000 0.061 0.000 1.056 112 A HN 0.924 nan 8.150 nan 0.000 0.499 113 R N -0.399 120.229 120.500 0.214 0.000 2.522 113 R HA 0.333 4.673 4.340 -0.000 0.000 0.284 113 R C 1.143 177.518 176.300 0.125 0.000 1.032 113 R CA 1.431 57.620 56.100 0.149 0.000 1.049 113 R CB -0.173 30.195 30.300 0.113 0.000 0.956 113 R HN 1.690 nan 8.270 nan 0.000 0.422 114 G N 2.317 111.147 108.800 0.050 0.000 2.176 114 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 114 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 114 G C -0.759 174.003 174.900 -0.229 0.000 0.986 114 G CA -0.037 45.010 45.100 -0.089 0.000 0.643 114 G HN 0.578 nan 8.290 nan 0.000 0.522 115 Y N 0.168 120.452 120.300 -0.028 0.000 2.562 115 Y HA 0.705 5.255 4.550 -0.000 0.000 0.343 115 Y C 0.439 176.315 175.900 -0.040 0.000 1.025 115 Y CA -0.490 57.581 58.100 -0.048 0.000 1.082 115 Y CB 2.404 40.813 38.460 -0.086 0.000 1.264 115 Y HN 0.042 nan 8.280 nan 0.000 0.478 116 T N 3.154 117.788 114.554 0.133 0.000 2.824 116 T HA 0.295 4.645 4.350 -0.000 0.000 0.282 116 T C -1.147 173.581 174.700 0.047 0.000 0.993 116 T CA -0.638 61.500 62.100 0.063 0.000 0.967 116 T CB 1.039 69.925 68.868 0.031 0.000 0.960 116 T HN 0.396 nan 8.240 nan 0.000 0.441 117 L N 4.206 125.442 121.223 0.021 0.000 2.534 117 L HA 0.516 4.856 4.340 -0.000 0.000 0.271 117 L C 0.790 177.661 176.870 0.001 0.000 1.178 117 L CA 0.158 54.997 54.840 -0.003 0.000 0.907 117 L CB -0.444 41.610 42.059 -0.009 0.000 1.164 117 L HN 0.838 nan 8.230 nan 0.000 0.482 118 A N 3.999 126.817 122.820 -0.004 0.000 2.433 118 A HA 0.063 4.383 4.320 -0.000 0.000 0.250 118 A C 1.079 178.661 177.584 -0.003 0.000 1.113 118 A CA 0.275 52.311 52.037 -0.002 0.000 0.794 118 A CB -0.011 18.985 19.000 -0.006 0.000 1.067 118 A HN 0.858 nan 8.150 nan 0.000 0.510 119 D N 0.205 120.604 120.400 -0.002 0.000 2.178 119 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 119 D C 1.330 177.628 176.300 -0.003 0.000 0.980 119 D CA 1.799 55.798 54.000 -0.002 0.000 0.842 119 D CB -0.261 40.538 40.800 -0.002 0.000 0.948 119 D HN 0.726 nan 8.370 nan 0.000 0.472 120 N N 0.100 118.796 118.700 -0.006 0.000 2.521 120 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 120 N C 1.271 176.777 175.510 -0.008 0.000 1.146 120 N CA 0.903 53.950 53.050 -0.006 0.000 0.893 120 N CB -0.435 38.047 38.487 -0.008 0.000 0.975 120 N HN 0.094 nan 8.380 nan 0.000 0.451 121 G N -0.112 108.683 108.800 -0.008 0.000 2.283 121 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.280 121 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.280 121 G C 0.587 175.477 174.900 -0.017 0.000 1.029 121 G CA 1.062 46.157 45.100 -0.010 0.000 0.840 121 G HN 0.557 nan 8.290 nan 0.000 0.505 122 K N -1.110 119.275 120.400 -0.025 0.000 2.703 122 K HA 0.494 4.814 4.320 -0.000 0.000 0.196 122 K C 1.416 177.983 176.600 -0.054 0.000 1.457 122 K CA 0.283 56.549 56.287 -0.035 0.000 1.115 122 K CB 0.394 32.878 32.500 -0.026 0.000 1.661 122 K HN 0.551 nan 8.250 nan 0.000 0.552 123 A N 1.317 124.110 122.820 -0.045 0.000 2.366 123 A HA 0.362 4.682 4.320 -0.000 0.000 0.249 123 A C -0.199 177.349 177.584 -0.061 0.000 1.084 123 A CA -0.107 51.898 52.037 -0.054 0.000 0.794 123 A CB 0.208 19.189 19.000 -0.031 0.000 1.034 123 A HN 0.417 nan 8.150 nan 0.000 0.491 124 C N 1.522 120.773 119.300 -0.083 0.000 2.345 124 C HA 0.590 5.050 4.460 -0.000 0.000 0.323 124 C C -0.044 175.006 174.990 0.100 0.000 1.276 124 C CA -0.358 58.622 59.018 -0.064 0.000 1.543 124 C CB -0.556 26.991 27.740 -0.322 0.000 2.211 124 C HN 0.636 nan 8.230 nan 0.000 0.493 125 I N 6.151 126.824 120.570 0.170 0.000 2.354 125 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 125 I C -2.014 174.186 176.117 0.138 0.000 0.989 125 I CA -1.811 59.580 61.300 0.150 0.000 1.188 125 I CB 1.781 39.812 38.000 0.052 0.000 1.342 125 I HN 0.392 nan 8.210 nan 0.000 0.457 126 P HA 0.065 nan 4.420 nan 0.000 0.275 126 P C 0.442 177.624 177.300 -0.197 0.000 1.228 126 P CA -0.141 62.754 63.100 -0.342 0.000 0.786 126 P CB 1.047 32.547 31.700 -0.334 0.000 0.927 127 T N -0.902 113.519 114.554 -0.221 0.000 3.060 127 T HA 0.367 4.717 4.350 -0.000 0.000 0.249 127 T C 0.826 175.457 174.700 -0.115 0.000 1.079 127 T CA 0.123 62.148 62.100 -0.125 0.000 1.013 127 T CB -0.200 68.611 68.868 -0.094 0.000 0.975 127 T HN 0.544 nan 8.240 nan 0.000 0.518 128 G N 1.386 110.095 108.800 -0.152 0.000 2.766 128 G HA2 0.581 4.541 3.960 -0.000 0.000 0.288 128 G HA3 0.581 4.541 3.960 -0.000 0.000 0.288 128 G C -2.177 172.621 174.900 -0.170 0.000 1.408 128 G CA -1.207 43.821 45.100 -0.120 0.000 0.852 128 G HN -0.107 nan 8.290 nan 0.000 0.487 129 P HA 0.029 nan 4.420 nan 0.000 0.229 129 P C -0.588 176.260 177.300 -0.755 0.000 1.160 129 P CA 0.901 63.744 63.100 -0.429 0.000 0.777 129 P CB 0.228 31.691 31.700 -0.396 0.000 0.814 130 Y N 1.424 121.687 120.300 -0.063 0.000 2.470 130 Y HA 0.327 4.877 4.550 -0.000 0.000 0.352 130 Y C -1.832 174.021 175.900 -0.078 0.000 0.967 130 Y CA -2.778 55.290 58.100 -0.053 0.000 1.121 130 Y CB 0.020 38.459 38.460 -0.034 0.000 1.149 130 Y HN 0.017 nan 8.280 nan 0.000 0.641 131 P HA 0.065 nan 4.420 nan 0.000 0.269 131 P C 0.235 177.532 177.300 -0.005 0.000 1.209 131 P CA -0.158 62.830 63.100 -0.187 0.000 0.776 131 P CB 1.022 32.472 31.700 -0.417 0.000 0.876 132 C N -0.332 118.993 119.300 0.041 0.000 2.679 132 C HA 0.559 5.019 4.460 -0.000 0.000 0.417 132 C C 1.648 176.755 174.990 0.195 0.000 1.302 132 C CA 0.449 59.546 59.018 0.132 0.000 1.973 132 C CB -0.844 26.984 27.740 0.146 0.000 2.715 132 C HN 1.027 nan 8.230 nan 0.000 0.628 133 G N 1.575 110.454 108.800 0.132 0.000 2.184 133 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.264 133 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.264 133 G C -0.131 174.827 174.900 0.097 0.000 0.975 133 G CA 0.452 45.616 45.100 0.108 0.000 0.642 133 G HN 0.839 nan 8.290 nan 0.000 0.536 134 K N 1.122 121.587 120.400 0.109 0.000 2.235 134 K HA 0.397 4.717 4.320 -0.000 0.000 0.266 134 K C 0.656 177.304 176.600 0.079 0.000 0.980 134 K CA -0.464 55.875 56.287 0.087 0.000 0.849 134 K CB 1.326 33.877 32.500 0.085 0.000 1.098 134 K HN 0.537 nan 8.250 nan 0.000 0.445 135 Q N 0.716 120.553 119.800 0.061 0.000 2.395 135 Q HA 0.039 4.379 4.340 -0.000 0.000 0.271 135 Q C 0.183 176.226 176.000 0.072 0.000 1.026 135 Q CA 0.345 56.183 55.803 0.059 0.000 0.900 135 Q CB 0.239 29.002 28.738 0.041 0.000 1.266 135 Q HN 0.517 nan 8.270 nan 0.000 0.430 136 T N 0.096 114.704 114.554 0.091 0.000 3.688 136 T HA 0.388 4.738 4.350 -0.000 0.000 0.307 136 T C -0.080 174.667 174.700 0.078 0.000 1.382 136 T CA -0.431 61.743 62.100 0.124 0.000 1.136 136 T CB -0.530 68.448 68.868 0.184 0.000 1.207 136 T HN 0.343 nan 8.240 nan 0.000 0.854 137 L N 3.068 124.322 121.223 0.052 0.000 2.353 137 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 137 L C 0.608 177.493 176.870 0.026 0.000 1.085 137 L CA -0.519 54.341 54.840 0.034 0.000 0.938 137 L CB 0.124 42.197 42.059 0.024 0.000 1.312 137 L HN 0.576 nan 8.230 nan 0.000 0.429 138 E N 0.000 120.220 120.200 0.033 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.414 56.400 0.024 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