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 2p3t_1_A 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 0.000 176.601 176.600 0.001 0.000 0.988 87 K CA 0.000 56.288 56.287 0.001 0.000 0.838 87 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 88 L N -0.408 120.815 121.223 0.000 0.000 5.712 88 L HA -0.500 3.840 4.340 -0.000 0.000 0.053 88 L C 1.562 178.429 176.870 -0.004 0.000 2.787 88 L CA 2.036 56.876 54.840 0.000 0.000 1.527 88 L CB -1.530 40.532 42.059 0.005 0.000 2.908 88 L HN 0.279 nan 8.230 nan 0.000 0.994 89 c N -0.089 118.509 118.600 -0.004 0.000 2.432 89 c HA -0.048 4.521 4.570 -0.000 0.000 0.282 89 c C 2.653 176.738 174.090 -0.008 0.000 1.388 89 c CA 1.120 57.442 56.329 -0.012 0.000 1.777 89 c CB -0.809 41.694 42.510 -0.011 0.000 1.882 89 c HN 0.592 nan 8.230 nan 0.000 0.520 90 S N 0.164 115.862 115.700 -0.003 0.000 2.522 90 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 90 S C 0.492 175.090 174.600 -0.004 0.000 0.986 90 S CA 0.293 58.492 58.200 -0.002 0.000 0.929 90 S CB -0.173 63.027 63.200 0.000 0.000 0.769 90 S HN 0.508 nan 8.310 nan 0.000 0.529 91 L N 2.901 124.120 121.223 -0.006 0.000 2.315 91 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 91 L C -0.290 176.574 176.870 -0.010 0.000 1.088 91 L CA 0.050 54.885 54.840 -0.007 0.000 0.899 91 L CB -0.370 41.686 42.059 -0.006 0.000 1.277 91 L HN -0.042 nan 8.230 nan 0.000 0.431 92 D N 3.371 123.765 120.400 -0.011 0.000 2.686 92 D HA -0.303 4.337 4.640 -0.000 0.000 0.235 92 D C 0.724 177.012 176.300 -0.020 0.000 1.160 92 D CA 1.367 55.359 54.000 -0.014 0.000 0.645 92 D CB -0.991 39.801 40.800 -0.014 0.000 1.039 92 D HN 0.921 nan 8.370 nan 0.000 0.423 93 N N -0.881 117.807 118.700 -0.019 0.000 2.714 93 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 93 N C 0.940 176.429 175.510 -0.035 0.000 1.117 93 N CA 2.365 55.399 53.050 -0.027 0.000 0.719 93 N CB -1.245 37.224 38.487 -0.031 0.000 1.081 93 N HN 1.148 nan 8.380 nan 0.000 0.557 94 G N -0.224 108.560 108.800 -0.027 0.000 2.168 94 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 94 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 94 G C 0.462 175.345 174.900 -0.029 0.000 0.997 94 G CA 1.035 46.119 45.100 -0.026 0.000 0.708 94 G HN 1.015 nan 8.290 nan 0.000 0.520 95 D N -2.779 117.604 120.400 -0.029 0.000 3.046 95 D HA -0.210 4.430 4.640 -0.000 0.000 0.210 95 D C 0.893 177.168 176.300 -0.041 0.000 1.124 95 D CA 1.349 55.331 54.000 -0.030 0.000 0.986 95 D CB -1.706 39.080 40.800 -0.023 0.000 1.118 95 D HN 0.880 nan 8.370 nan 0.000 0.416 96 c N 0.329 118.897 118.600 -0.053 0.000 2.605 96 c HA 0.184 4.754 4.570 -0.000 0.000 0.404 96 c C 1.936 175.972 174.090 -0.090 0.000 1.284 96 c CA -0.677 55.608 56.329 -0.073 0.000 2.199 96 c CB 0.843 43.300 42.510 -0.090 0.000 2.647 96 c HN 0.245 nan 8.230 nan 0.000 0.604 97 D N -0.031 120.300 120.400 -0.114 0.000 2.117 97 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 97 D C 1.610 177.789 176.300 -0.202 0.000 0.987 97 D CA 1.614 55.526 54.000 -0.146 0.000 0.829 97 D CB 0.284 40.984 40.800 -0.166 0.000 0.961 97 D HN 0.725 nan 8.370 nan 0.000 0.460 98 Q N -1.519 118.123 119.800 -0.264 0.000 2.964 98 Q HA 0.232 4.572 4.340 -0.000 0.000 0.209 98 Q C -0.417 175.458 176.000 -0.207 0.000 1.114 98 Q CA -0.698 54.882 55.803 -0.372 0.000 0.368 98 Q CB 0.235 28.516 28.738 -0.763 0.000 5.277 98 Q HN -0.027 nan 8.270 nan 0.000 0.295 99 F N 1.209 121.078 119.950 -0.136 0.000 2.484 99 F HA 0.231 4.758 4.527 0.000 0.000 0.360 99 F C 0.226 175.785 175.800 -0.400 0.000 1.101 99 F CA -1.215 56.666 58.000 -0.199 0.000 1.251 99 F CB 0.359 39.316 39.000 -0.071 0.000 1.132 99 F HN 0.227 nan 8.300 nan 0.000 0.570 100 c N 4.532 122.964 118.600 -0.280 0.000 2.408 100 c HA 0.767 5.337 4.570 -0.000 0.000 0.321 100 c C -0.776 172.995 174.090 -0.532 0.000 1.245 100 c CA -0.430 55.676 56.329 -0.372 0.000 1.523 100 c CB -0.303 42.123 42.510 -0.139 0.000 2.178 100 c HN 0.924 nan 8.230 nan 0.000 0.488 101 H N 1.769 120.867 119.070 0.047 0.000 2.768 101 H HA 0.533 5.089 4.556 -0.000 0.000 0.371 101 H C -1.077 174.262 175.328 0.019 0.000 1.151 101 H CA -0.622 55.441 56.048 0.026 0.000 1.165 101 H CB 1.076 30.851 29.762 0.021 0.000 1.722 101 H HN 0.575 nan 8.280 nan 0.000 0.543 102 E N 1.693 121.968 120.200 0.124 0.000 2.156 102 E HA 0.314 4.664 4.350 -0.000 0.000 0.279 102 E C -0.798 175.841 176.600 0.065 0.000 0.965 102 E CA -0.624 55.819 56.400 0.071 0.000 0.789 102 E CB 1.571 31.297 29.700 0.043 0.000 1.098 102 E HN 0.521 nan 8.360 nan 0.000 0.397 103 E N 2.708 122.939 120.200 0.052 0.000 2.278 103 E HA 0.112 4.462 4.350 -0.000 0.000 0.272 103 E C -0.768 175.848 176.600 0.027 0.000 0.890 103 E CA -0.687 55.735 56.400 0.037 0.000 0.770 103 E CB 1.632 31.356 29.700 0.041 0.000 1.212 103 E HN 0.325 nan 8.360 nan 0.000 0.415 104 Q N 2.331 122.142 119.800 0.019 0.000 2.475 104 Q HA -0.296 4.044 4.340 -0.000 0.000 0.280 104 Q C -0.187 175.821 176.000 0.014 0.000 1.234 104 Q CA 0.713 56.524 55.803 0.014 0.000 0.873 104 Q CB -1.671 27.076 28.738 0.014 0.000 1.256 104 Q HN 0.965 nan 8.270 nan 0.000 0.475 105 N N -0.866 117.843 118.700 0.016 0.000 2.708 105 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 105 N C -0.868 174.651 175.510 0.015 0.000 1.097 105 N CA 1.203 54.261 53.050 0.014 0.000 0.710 105 N CB -0.380 38.113 38.487 0.010 0.000 1.032 105 N HN 0.455 nan 8.380 nan 0.000 0.551 106 S N -0.784 114.928 115.700 0.019 0.000 2.570 106 S HA 0.569 5.039 4.470 -0.000 0.000 0.286 106 S C -0.163 174.452 174.600 0.025 0.000 1.099 106 S CA -0.572 57.640 58.200 0.019 0.000 0.913 106 S CB 2.199 65.410 63.200 0.019 0.000 1.085 106 S HN 0.041 nan 8.310 nan 0.000 0.480 107 V N 3.674 123.599 119.914 0.019 0.000 2.530 107 V HA 0.397 4.517 4.120 -0.000 0.000 0.282 107 V C -0.386 175.725 176.094 0.028 0.000 1.048 107 V CA -0.175 62.136 62.300 0.017 0.000 0.997 107 V CB 1.206 33.029 31.823 -0.000 0.000 0.987 107 V HN 0.677 nan 8.190 nan 0.000 0.477 108 V N 4.844 124.787 119.914 0.048 0.000 2.444 108 V HA 0.370 4.490 4.120 -0.000 0.000 0.294 108 V C -0.064 176.056 176.094 0.042 0.000 1.022 108 V CA -0.575 61.773 62.300 0.080 0.000 0.850 108 V CB 1.580 33.497 31.823 0.156 0.000 0.992 108 V HN 0.972 nan 8.190 nan 0.000 0.426 109 c N 3.921 122.533 118.600 0.021 0.000 2.364 109 c HA 0.909 5.479 4.570 -0.000 0.000 0.356 109 c C 0.754 174.877 174.090 0.056 0.000 1.201 109 c CA -0.292 56.022 56.329 -0.025 0.000 2.227 109 c CB 0.977 43.463 42.510 -0.039 0.000 2.387 109 c HN 1.060 nan 8.230 nan 0.000 0.546 110 S N 0.312 116.052 115.700 0.067 0.000 2.688 110 S HA 0.819 5.289 4.470 -0.000 0.000 0.275 110 S C -1.186 173.393 174.600 -0.034 0.000 1.175 110 S CA -0.651 57.635 58.200 0.144 0.000 0.818 110 S CB 0.745 64.174 63.200 0.381 0.000 1.157 110 S HN 0.817 nan 8.310 nan 0.000 0.482 111 c N 0.861 119.438 118.600 -0.038 0.000 2.889 111 c HA 0.961 5.531 4.570 -0.000 0.000 0.307 111 c C 0.996 174.991 174.090 -0.159 0.000 1.251 111 c CA -0.469 55.655 56.329 -0.341 0.000 1.593 111 c CB 0.985 43.398 42.510 -0.161 0.000 2.104 111 c HN 1.243 nan 8.230 nan 0.000 0.476 112 A N 1.310 123.922 122.820 -0.347 0.000 2.429 112 A HA 0.446 4.766 4.320 -0.000 0.000 0.242 112 A C 0.520 178.251 177.584 0.244 0.000 1.088 112 A CA -0.020 52.095 52.037 0.130 0.000 0.784 112 A CB 0.140 19.196 19.000 0.092 0.000 1.038 112 A HN 0.945 nan 8.150 nan 0.000 0.501 113 R N -0.043 120.598 120.500 0.236 0.000 2.570 113 R HA 0.320 4.660 4.340 -0.000 0.000 0.277 113 R C 1.061 177.459 176.300 0.163 0.000 1.039 113 R CA 1.273 57.477 56.100 0.174 0.000 1.065 113 R CB -0.229 30.148 30.300 0.129 0.000 0.964 113 R HN 1.805 nan 8.270 nan 0.000 0.428 114 G N 2.425 111.275 108.800 0.083 0.000 2.176 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 114 G C -0.731 174.050 174.900 -0.198 0.000 0.986 114 G CA 0.125 45.195 45.100 -0.050 0.000 0.643 114 G HN 0.601 nan 8.290 nan 0.000 0.522 115 Y N 0.571 120.867 120.300 -0.007 0.000 2.468 115 Y HA 0.662 5.212 4.550 -0.000 0.000 0.342 115 Y C 0.612 176.502 175.900 -0.016 0.000 1.021 115 Y CA -0.484 57.601 58.100 -0.026 0.000 1.079 115 Y CB 2.259 40.683 38.460 -0.060 0.000 1.226 115 Y HN 0.046 nan 8.280 nan 0.000 0.460 116 T N 3.767 118.399 114.554 0.131 0.000 2.824 116 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 116 T C -0.899 173.844 174.700 0.071 0.000 0.995 116 T CA -0.639 61.509 62.100 0.080 0.000 1.009 116 T CB 0.993 69.887 68.868 0.042 0.000 0.955 116 T HN 0.371 nan 8.240 nan 0.000 0.452 117 L N 3.804 125.057 121.223 0.049 0.000 2.410 117 L HA 0.547 4.887 4.340 -0.000 0.000 0.273 117 L C 0.619 177.503 176.870 0.022 0.000 1.144 117 L CA 0.038 54.894 54.840 0.027 0.000 0.863 117 L CB -0.344 41.732 42.059 0.028 0.000 1.140 117 L HN 0.818 nan 8.230 nan 0.000 0.463 118 A N 3.764 126.592 122.820 0.014 0.000 2.346 118 A HA 0.155 4.475 4.320 -0.000 0.000 0.255 118 A C 0.986 178.575 177.584 0.008 0.000 1.113 118 A CA 0.035 52.079 52.037 0.011 0.000 0.798 118 A CB 0.018 19.021 19.000 0.005 0.000 1.073 118 A HN 0.854 nan 8.150 nan 0.000 0.502 119 D N 0.246 120.650 120.400 0.007 0.000 2.218 119 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 119 D C 1.321 177.623 176.300 0.004 0.000 0.976 119 D CA 1.774 55.778 54.000 0.006 0.000 0.853 119 D CB -0.219 40.584 40.800 0.005 0.000 0.939 119 D HN 0.715 nan 8.370 nan 0.000 0.481 120 N N -0.013 118.688 118.700 0.001 0.000 2.521 120 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 120 N C 1.385 176.894 175.510 -0.001 0.000 1.146 120 N CA 1.000 54.049 53.050 -0.001 0.000 0.893 120 N CB -0.326 38.158 38.487 -0.004 0.000 0.975 120 N HN 0.122 nan 8.380 nan 0.000 0.451 121 G N -0.193 108.608 108.800 0.002 0.000 2.168 121 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 121 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 121 G C 0.739 175.636 174.900 -0.006 0.000 0.997 121 G CA 0.978 46.080 45.100 0.004 0.000 0.708 121 G HN 0.548 nan 8.290 nan 0.000 0.520 122 K N -0.808 119.583 120.400 -0.016 0.000 2.485 122 K HA 0.544 4.863 4.320 -0.000 0.000 0.200 122 K C 1.383 177.955 176.600 -0.047 0.000 1.344 122 K CA 0.428 56.697 56.287 -0.031 0.000 0.948 122 K CB 0.567 33.051 32.500 -0.027 0.000 1.454 122 K HN 0.518 nan 8.250 nan 0.000 0.502 123 A N 1.155 123.954 122.820 -0.035 0.000 2.304 123 A HA 0.409 4.729 4.320 -0.000 0.000 0.271 123 A C -0.359 177.202 177.584 -0.038 0.000 1.091 123 A CA -0.302 51.711 52.037 -0.040 0.000 0.812 123 A CB 0.404 19.392 19.000 -0.020 0.000 1.056 123 A HN 0.372 nan 8.150 nan 0.000 0.489 124 c N 2.394 120.964 118.600 -0.050 0.000 2.319 124 c HA 0.551 5.121 4.570 -0.000 0.000 0.323 124 c C -0.330 173.848 174.090 0.147 0.000 1.277 124 c CA -0.601 55.721 56.329 -0.011 0.000 1.517 124 c CB -0.145 42.229 42.510 -0.228 0.000 2.206 124 c HN 0.584 nan 8.230 nan 0.000 0.486 125 I N 6.100 126.776 120.570 0.178 0.000 2.339 125 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 125 I C -1.981 174.191 176.117 0.091 0.000 0.994 125 I CA -3.010 58.369 61.300 0.131 0.000 1.191 125 I CB 1.261 39.291 38.000 0.048 0.000 1.343 125 I HN 0.349 nan 8.210 nan 0.000 0.458 126 P HA 0.118 nan 4.420 nan 0.000 0.271 126 P C 0.686 177.866 177.300 -0.200 0.000 1.216 126 P CA 0.010 62.900 63.100 -0.350 0.000 0.776 126 P CB 0.659 32.154 31.700 -0.341 0.000 0.881 127 T N -0.615 113.810 114.554 -0.216 0.000 3.065 127 T HA 0.335 4.685 4.350 -0.000 0.000 0.252 127 T C 0.869 175.504 174.700 -0.107 0.000 1.099 127 T CA 0.285 62.314 62.100 -0.118 0.000 1.063 127 T CB -0.181 68.637 68.868 -0.084 0.000 0.948 127 T HN 0.544 nan 8.240 nan 0.000 0.506 128 G N 1.266 109.980 108.800 -0.142 0.000 2.727 128 G HA2 0.567 4.527 3.960 -0.000 0.000 0.289 128 G HA3 0.567 4.527 3.960 -0.000 0.000 0.289 128 G C -2.234 172.574 174.900 -0.153 0.000 1.418 128 G CA -1.211 43.824 45.100 -0.108 0.000 0.818 128 G HN -0.128 nan 8.290 nan 0.000 0.486 129 P HA 0.013 nan 4.420 nan 0.000 0.223 129 P C -0.529 176.361 177.300 -0.683 0.000 1.151 129 P CA 1.007 63.866 63.100 -0.401 0.000 0.787 129 P CB 0.155 31.622 31.700 -0.390 0.000 0.788 130 Y N 1.061 121.325 120.300 -0.060 0.000 2.470 130 Y HA 0.327 4.877 4.550 0.000 0.000 0.352 130 Y C -1.924 173.934 175.900 -0.071 0.000 0.967 130 Y CA -2.695 55.376 58.100 -0.048 0.000 1.121 130 Y CB 0.044 38.487 38.460 -0.028 0.000 1.149 130 Y HN -0.002 nan 8.280 nan 0.000 0.641 131 P HA 0.058 nan 4.420 nan 0.000 0.269 131 P C 0.293 177.610 177.300 0.029 0.000 1.209 131 P CA -0.203 62.796 63.100 -0.168 0.000 0.776 131 P CB 0.889 32.313 31.700 -0.459 0.000 0.876 132 C N -0.041 119.315 119.300 0.093 0.000 2.665 132 C HA 0.515 4.975 4.460 -0.000 0.000 0.416 132 C C 1.642 176.756 174.990 0.206 0.000 1.305 132 C CA 0.476 59.590 59.018 0.161 0.000 1.903 132 C CB -1.047 26.798 27.740 0.175 0.000 2.704 132 C HN 1.040 nan 8.230 nan 0.000 0.629 133 G N 1.793 110.674 108.800 0.136 0.000 2.179 133 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 133 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 133 G C -0.125 174.835 174.900 0.099 0.000 0.977 133 G CA 0.469 45.634 45.100 0.108 0.000 0.641 133 G HN 0.854 nan 8.290 nan 0.000 0.533 134 K N 1.089 121.557 120.400 0.114 0.000 2.213 134 K HA 0.414 4.734 4.320 -0.000 0.000 0.270 134 K C 0.698 177.345 176.600 0.080 0.000 1.002 134 K CA -0.454 55.888 56.287 0.091 0.000 0.868 134 K CB 1.291 33.846 32.500 0.092 0.000 1.093 134 K HN 0.530 nan 8.250 nan 0.000 0.454 135 Q N 0.704 120.540 119.800 0.060 0.000 2.395 135 Q HA 0.036 4.376 4.340 -0.000 0.000 0.271 135 Q C 0.115 176.155 176.000 0.066 0.000 1.026 135 Q CA 0.426 56.263 55.803 0.057 0.000 0.900 135 Q CB 0.373 29.134 28.738 0.040 0.000 1.266 135 Q HN 0.528 nan 8.270 nan 0.000 0.430 136 T N 0.134 114.736 114.554 0.082 0.000 3.316 136 T HA 0.380 4.730 4.350 -0.000 0.000 0.341 136 T C 0.400 175.141 174.700 0.067 0.000 1.397 136 T CA -0.446 61.716 62.100 0.104 0.000 1.085 136 T CB -0.226 68.746 68.868 0.172 0.000 1.160 136 T HN 0.476 nan 8.240 nan 0.000 0.694 137 L N 1.001 122.250 121.223 0.043 0.000 2.700 137 L HA 0.347 4.687 4.340 -0.000 0.000 0.234 137 L C 0.672 177.556 176.870 0.023 0.000 1.156 137 L CA -0.397 54.460 54.840 0.030 0.000 0.946 137 L CB -0.644 41.427 42.059 0.021 0.000 1.216 137 L HN 0.734 nan 8.230 nan 0.000 0.493 138 E N 0.000 120.216 120.200 0.026 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 0.017 0.000 0.976 138 E CB 0.000 29.712 29.700 0.021 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440