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 1iqf_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE L 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 0.000 176.608 176.600 0.013 0.000 0.988 87 K CA 0.000 56.295 56.287 0.013 0.000 0.838 87 K CB 0.000 32.505 32.500 0.008 0.000 1.064 88 L N 1.470 122.700 121.223 0.011 0.000 3.671 88 L HA -0.153 4.187 4.340 -0.000 0.000 0.609 88 L C -0.344 176.536 176.870 0.017 0.000 1.251 88 L CA 0.345 55.192 54.840 0.011 0.000 0.934 88 L CB -1.323 40.741 42.059 0.008 0.000 1.496 88 L HN 0.671 nan 8.230 nan 0.000 0.854 89 c N 1.068 119.681 118.600 0.023 0.000 2.379 89 c HA 0.247 4.817 4.570 -0.000 0.000 0.376 89 c C 1.747 175.854 174.090 0.029 0.000 1.323 89 c CA 0.751 57.101 56.329 0.034 0.000 1.575 89 c CB -2.089 40.453 42.510 0.053 0.000 1.661 89 c HN 0.908 nan 8.230 nan 0.000 0.594 90 S N -2.204 113.508 115.700 0.020 0.000 2.893 90 S HA 0.083 4.553 4.470 -0.000 0.000 0.258 90 S C 1.100 175.707 174.600 0.012 0.000 1.034 90 S CA -0.235 57.974 58.200 0.016 0.000 1.167 90 S CB -0.182 63.025 63.200 0.012 0.000 1.137 90 S HN 0.341 nan 8.310 nan 0.000 0.650 91 L N 2.866 124.096 121.223 0.012 0.000 2.023 91 L HA 0.333 4.673 4.340 -0.000 0.000 0.205 91 L C 0.349 177.224 176.870 0.008 0.000 1.073 91 L CA 2.325 57.170 54.840 0.008 0.000 0.745 91 L CB -0.725 41.339 42.059 0.008 0.000 0.900 91 L HN 0.529 nan 8.230 nan 0.000 0.435 92 D N -1.862 118.544 120.400 0.009 0.000 3.671 92 D HA 0.085 4.725 4.640 -0.000 0.000 0.291 92 D C 0.028 176.332 176.300 0.008 0.000 1.373 92 D CA 0.101 54.105 54.000 0.006 0.000 0.753 92 D CB -0.569 40.232 40.800 0.003 0.000 1.338 92 D HN 0.278 nan 8.370 nan 0.000 0.690 93 N N 1.189 119.897 118.700 0.014 0.000 2.747 93 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 93 N C 1.004 176.527 175.510 0.021 0.000 1.107 93 N CA 1.666 54.729 53.050 0.021 0.000 0.707 93 N CB -1.119 37.376 38.487 0.013 0.000 1.054 93 N HN 0.734 nan 8.380 nan 0.000 0.555 94 G N 0.400 109.212 108.800 0.021 0.000 2.269 94 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.277 94 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.277 94 G C 0.431 175.338 174.900 0.012 0.000 1.008 94 G CA 1.181 46.293 45.100 0.020 0.000 0.774 94 G HN 1.136 nan 8.290 nan 0.000 0.511 95 D N -2.837 117.567 120.400 0.005 0.000 3.012 95 D HA -0.211 4.429 4.640 -0.000 0.000 0.222 95 D C 0.927 177.220 176.300 -0.011 0.000 1.167 95 D CA 1.348 55.346 54.000 -0.003 0.000 0.854 95 D CB -1.573 39.226 40.800 -0.002 0.000 1.107 95 D HN 0.765 nan 8.370 nan 0.000 0.421 96 c N -0.721 117.872 118.600 -0.011 0.000 2.470 96 c HA 0.358 4.928 4.570 -0.000 0.000 0.350 96 c C 1.820 175.877 174.090 -0.054 0.000 1.341 96 c CA -0.584 55.728 56.329 -0.029 0.000 2.440 96 c CB 0.918 43.416 42.510 -0.018 0.000 2.295 96 c HN 0.270 nan 8.230 nan 0.000 0.645 97 D N -1.175 119.169 120.400 -0.094 0.000 2.338 97 D HA 0.088 4.728 4.640 -0.000 0.000 0.208 97 D C 1.112 177.301 176.300 -0.185 0.000 0.997 97 D CA 0.887 54.810 54.000 -0.129 0.000 0.880 97 D CB 0.324 41.032 40.800 -0.153 0.000 0.980 97 D HN 0.649 nan 8.370 nan 0.000 0.509 98 Q N -0.968 118.698 119.800 -0.223 0.000 2.922 98 Q HA 0.262 4.602 4.340 -0.000 0.000 0.347 98 Q C -0.572 175.355 176.000 -0.120 0.000 0.889 98 Q CA -0.837 54.779 55.803 -0.312 0.000 0.771 98 Q CB 0.349 28.667 28.738 -0.700 0.000 2.894 98 Q HN -0.129 nan 8.270 nan 0.000 0.301 99 F N 1.661 121.553 119.950 -0.096 0.000 2.537 99 F HA -0.068 4.459 4.527 0.000 0.000 0.402 99 F C 0.440 176.194 175.800 -0.077 0.000 1.005 99 F CA -0.693 57.252 58.000 -0.091 0.000 1.203 99 F CB -0.247 38.648 39.000 -0.175 0.000 0.955 99 F HN 0.274 nan 8.300 nan 0.000 0.547 100 c N 4.816 123.546 118.600 0.216 0.000 2.355 100 c HA 0.715 5.285 4.570 -0.000 0.000 0.332 100 c C -0.365 173.951 174.090 0.377 0.000 1.255 100 c CA -0.261 56.176 56.329 0.181 0.000 1.792 100 c CB 0.152 42.736 42.510 0.124 0.000 2.300 100 c HN 0.764 nan 8.230 nan 0.000 0.515 101 H N 1.830 120.928 119.070 0.046 0.000 2.851 101 H HA 0.504 5.060 4.556 -0.000 0.000 0.372 101 H C -0.890 174.449 175.328 0.019 0.000 1.158 101 H CA -0.411 55.654 56.048 0.028 0.000 1.159 101 H CB 1.436 31.216 29.762 0.031 0.000 1.757 101 H HN 0.679 nan 8.280 nan 0.000 0.546 102 E N 0.882 121.108 120.200 0.043 0.000 2.202 102 E HA 0.284 4.634 4.350 -0.000 0.000 0.272 102 E C -0.502 176.102 176.600 0.008 0.000 0.951 102 E CA -0.541 55.871 56.400 0.020 0.000 0.813 102 E CB 1.851 31.546 29.700 -0.008 0.000 1.151 102 E HN 0.464 nan 8.360 nan 0.000 0.398 103 E N 3.451 123.661 120.200 0.017 0.000 3.651 103 E HA -0.025 4.325 4.350 -0.000 0.000 0.220 103 E C -0.105 176.498 176.600 0.006 0.000 1.222 103 E CA 0.101 56.508 56.400 0.013 0.000 1.114 103 E CB -0.046 29.670 29.700 0.026 0.000 1.278 103 E HN 0.730 nan 8.360 nan 0.000 0.412 104 Q N 0.652 120.451 119.800 -0.002 0.000 2.093 104 Q HA -0.341 3.999 4.340 -0.000 0.000 0.159 104 Q C 0.045 176.046 176.000 0.001 0.000 2.359 104 Q CA 2.702 58.504 55.803 -0.003 0.000 0.974 104 Q CB -1.593 27.143 28.738 -0.002 0.000 0.963 104 Q HN 0.604 nan 8.270 nan 0.000 0.735 105 N N -0.520 118.183 118.700 0.005 0.000 2.211 105 N HA 0.252 4.992 4.740 -0.000 0.000 0.216 105 N C 0.060 175.575 175.510 0.009 0.000 1.240 105 N CA 0.430 53.484 53.050 0.006 0.000 0.895 105 N CB 1.444 39.935 38.487 0.006 0.000 1.102 105 N HN 0.180 nan 8.380 nan 0.000 0.498 106 S N 0.160 115.868 115.700 0.014 0.000 2.688 106 S HA 0.497 4.967 4.470 -0.000 0.000 0.275 106 S C -0.587 174.030 174.600 0.028 0.000 1.175 106 S CA -0.652 57.559 58.200 0.018 0.000 0.818 106 S CB 1.858 65.068 63.200 0.017 0.000 1.157 106 S HN 0.159 nan 8.310 nan 0.000 0.482 107 V N -0.428 119.505 119.914 0.031 0.000 2.953 107 V HA 0.863 4.983 4.120 -0.000 0.000 0.304 107 V C -0.600 175.525 176.094 0.053 0.000 1.073 107 V CA -0.317 62.011 62.300 0.046 0.000 1.064 107 V CB 0.988 32.834 31.823 0.038 0.000 1.047 107 V HN 0.552 nan 8.190 nan 0.000 0.478 108 V N 2.389 122.349 119.914 0.078 0.000 2.675 108 V HA 0.224 4.344 4.120 -0.000 0.000 0.266 108 V C -0.024 176.106 176.094 0.061 0.000 0.974 108 V CA -0.397 61.947 62.300 0.072 0.000 0.890 108 V CB 0.881 32.761 31.823 0.095 0.000 1.055 108 V HN 1.230 nan 8.190 nan 0.000 0.477 109 c N 3.077 121.691 118.600 0.024 0.000 2.649 109 c HA 0.813 5.383 4.570 -0.000 0.000 0.377 109 c C 0.989 175.062 174.090 -0.028 0.000 1.321 109 c CA -0.002 56.323 56.329 -0.006 0.000 2.368 109 c CB 0.606 43.105 42.510 -0.019 0.000 2.597 109 c HN 1.026 nan 8.230 nan 0.000 0.678 110 S N -0.402 115.272 115.700 -0.044 0.000 2.611 110 S HA 0.731 5.201 4.470 -0.000 0.000 0.268 110 S C -1.222 173.316 174.600 -0.102 0.000 1.156 110 S CA -0.769 57.416 58.200 -0.024 0.000 0.817 110 S CB 0.445 63.650 63.200 0.008 0.000 1.122 110 S HN 0.897 nan 8.310 nan 0.000 0.466 111 c N 1.048 119.582 118.600 -0.110 0.000 2.971 111 c HA 0.981 5.551 4.570 -0.000 0.000 0.310 111 c C 1.090 175.029 174.090 -0.253 0.000 1.285 111 c CA -0.415 55.685 56.329 -0.381 0.000 1.593 111 c CB 0.848 43.197 42.510 -0.267 0.000 2.076 111 c HN 1.319 nan 8.230 nan 0.000 0.472 112 A N 0.913 123.433 122.820 -0.501 0.000 2.492 112 A HA 0.423 4.743 4.320 -0.000 0.000 0.236 112 A C 0.152 177.847 177.584 0.185 0.000 1.078 112 A CA 0.082 52.116 52.037 -0.005 0.000 0.773 112 A CB 0.033 19.006 19.000 -0.044 0.000 1.023 112 A HN 0.874 nan 8.150 nan 0.000 0.504 113 R N 0.141 120.767 120.500 0.211 0.000 2.421 113 R HA 0.408 4.748 4.340 -0.000 0.000 0.305 113 R C 1.225 177.616 176.300 0.151 0.000 1.039 113 R CA 1.445 57.640 56.100 0.157 0.000 1.003 113 R CB 0.136 30.506 30.300 0.117 0.000 0.959 113 R HN 1.378 nan 8.270 nan 0.000 0.427 114 G N 0.950 109.815 108.800 0.109 0.000 2.480 114 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 114 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 114 G C -0.600 174.232 174.900 -0.112 0.000 1.004 114 G CA -0.657 44.438 45.100 -0.008 0.000 0.696 114 G HN 0.429 nan 8.290 nan 0.000 0.478 115 Y N 1.297 121.583 120.300 -0.024 0.000 2.618 115 Y HA 0.715 5.265 4.550 -0.000 0.000 0.326 115 Y C 0.782 176.664 175.900 -0.030 0.000 1.168 115 Y CA 0.022 58.099 58.100 -0.038 0.000 1.269 115 Y CB 1.719 40.137 38.460 -0.070 0.000 1.388 115 Y HN 0.268 nan 8.280 nan 0.000 0.528 116 T N -0.619 114.027 114.554 0.155 0.000 2.921 116 T HA 0.451 4.801 4.350 -0.000 0.000 0.297 116 T C -1.310 173.426 174.700 0.059 0.000 1.013 116 T CA -0.834 61.311 62.100 0.074 0.000 0.990 116 T CB 1.210 70.100 68.868 0.037 0.000 1.023 116 T HN 0.428 nan 8.240 nan 0.000 0.447 117 L N 3.488 124.729 121.223 0.030 0.000 2.455 117 L HA 0.602 4.942 4.340 -0.000 0.000 0.272 117 L C 0.975 177.850 176.870 0.009 0.000 1.174 117 L CA 0.297 55.141 54.840 0.008 0.000 0.869 117 L CB -0.330 41.729 42.059 -0.001 0.000 1.130 117 L HN 1.072 nan 8.230 nan 0.000 0.474 118 A N 3.702 126.524 122.820 0.003 0.000 2.455 118 A HA 0.021 4.341 4.320 -0.000 0.000 0.244 118 A C 0.709 178.294 177.584 0.002 0.000 1.099 118 A CA 0.349 52.388 52.037 0.003 0.000 0.786 118 A CB -0.100 18.899 19.000 -0.002 0.000 1.051 118 A HN 0.856 nan 8.150 nan 0.000 0.508 119 D N -0.179 120.222 120.400 0.002 0.000 2.324 119 D HA 0.008 4.648 4.640 -0.000 0.000 0.235 119 D C 0.660 176.961 176.300 0.001 0.000 1.095 119 D CA 0.852 54.853 54.000 0.002 0.000 0.871 119 D CB 0.057 40.858 40.800 0.002 0.000 0.906 119 D HN 0.575 nan 8.370 nan 0.000 0.522 120 N N -0.789 117.910 118.700 -0.001 0.000 2.235 120 N HA 0.101 4.841 4.740 -0.000 0.000 0.231 120 N C 1.359 176.868 175.510 -0.003 0.000 1.177 120 N CA 0.230 53.279 53.050 -0.002 0.000 0.874 120 N CB 0.224 38.709 38.487 -0.003 0.000 1.097 120 N HN 0.039 nan 8.380 nan 0.000 0.518 121 G N 0.852 109.651 108.800 -0.002 0.000 2.216 121 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.269 121 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.269 121 G C 0.860 175.754 174.900 -0.009 0.000 0.981 121 G CA 1.387 46.486 45.100 -0.003 0.000 0.658 121 G HN 0.540 nan 8.290 nan 0.000 0.539 122 K N -0.150 120.242 120.400 -0.015 0.000 2.363 122 K HA 0.590 4.910 4.320 -0.000 0.000 0.215 122 K C 1.662 178.236 176.600 -0.043 0.000 1.179 122 K CA 0.285 56.557 56.287 -0.025 0.000 0.856 122 K CB 0.107 32.596 32.500 -0.019 0.000 1.371 122 K HN 0.504 nan 8.250 nan 0.000 0.455 123 A N 1.472 124.271 122.820 -0.036 0.000 2.448 123 A HA 0.217 4.537 4.320 -0.000 0.000 0.239 123 A C -0.116 177.440 177.584 -0.047 0.000 1.080 123 A CA 0.012 52.022 52.037 -0.044 0.000 0.779 123 A CB 0.027 19.013 19.000 -0.023 0.000 1.026 123 A HN 0.485 nan 8.150 nan 0.000 0.499 124 c N 2.063 120.628 118.600 -0.059 0.000 2.441 124 c HA 0.670 5.240 4.570 -0.000 0.000 0.318 124 c C -0.232 173.929 174.090 0.118 0.000 1.222 124 c CA -0.624 55.690 56.329 -0.025 0.000 1.474 124 c CB 0.485 42.861 42.510 -0.223 0.000 2.125 124 c HN 0.675 nan 8.230 nan 0.000 0.479 125 I N 0.984 121.656 120.570 0.170 0.000 2.509 125 I HA 0.588 4.758 4.170 -0.000 0.000 0.293 125 I C -2.980 173.208 176.117 0.117 0.000 1.020 125 I CA -2.765 58.627 61.300 0.153 0.000 1.088 125 I CB 1.168 39.200 38.000 0.053 0.000 1.267 125 I HN 0.255 nan 8.210 nan 0.000 0.430 126 P HA 0.175 nan 4.420 nan 0.000 0.270 126 P C 0.783 177.973 177.300 -0.183 0.000 1.223 126 P CA 0.262 63.155 63.100 -0.346 0.000 0.785 126 P CB 0.733 32.204 31.700 -0.382 0.000 0.923 127 T N -1.744 112.691 114.554 -0.198 0.000 3.053 127 T HA 0.245 4.595 4.350 -0.000 0.000 0.236 127 T C 1.064 175.699 174.700 -0.108 0.000 0.996 127 T CA 0.442 62.475 62.100 -0.111 0.000 1.185 127 T CB -0.903 67.917 68.868 -0.081 0.000 0.892 127 T HN 0.409 nan 8.240 nan 0.000 0.432 128 G N 1.829 110.556 108.800 -0.123 0.000 2.537 128 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 128 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 128 G C -1.374 173.445 174.900 -0.135 0.000 1.310 128 G CA -1.024 44.017 45.100 -0.098 0.000 1.027 128 G HN 0.279 nan 8.290 nan 0.000 0.505 129 P HA 0.059 nan 4.420 nan 0.000 0.230 129 P C -0.671 176.386 177.300 -0.404 0.000 1.168 129 P CA 0.710 63.646 63.100 -0.274 0.000 0.793 129 P CB 0.395 31.913 31.700 -0.303 0.000 0.851 130 Y N 2.357 122.617 120.300 -0.066 0.000 2.863 130 Y HA 0.362 4.912 4.550 0.000 0.000 0.348 130 Y C -1.888 173.967 175.900 -0.076 0.000 1.028 130 Y CA -2.963 55.104 58.100 -0.055 0.000 1.213 130 Y CB 0.489 38.928 38.460 -0.034 0.000 1.120 130 Y HN 0.026 nan 8.280 nan 0.000 0.598 131 P HA 0.268 nan 4.420 nan 0.000 0.288 131 P C -0.036 177.280 177.300 0.027 0.000 1.267 131 P CA -0.452 62.586 63.100 -0.104 0.000 0.815 131 P CB 1.263 32.729 31.700 -0.390 0.000 0.989 132 C N 0.285 119.623 119.300 0.063 0.000 2.641 132 C HA 0.476 4.936 4.460 -0.000 0.000 0.412 132 C C 1.677 176.774 174.990 0.179 0.000 1.312 132 C CA 0.734 59.826 59.018 0.123 0.000 1.838 132 C CB -1.206 26.616 27.740 0.137 0.000 2.682 132 C HN 1.049 nan 8.230 nan 0.000 0.627 133 G N 2.093 110.965 108.800 0.121 0.000 2.234 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 133 G C -0.048 174.910 174.900 0.096 0.000 0.987 133 G CA 0.610 45.771 45.100 0.101 0.000 0.625 133 G HN 0.893 nan 8.290 nan 0.000 0.532 134 K N 1.255 121.722 120.400 0.112 0.000 2.235 134 K HA 0.377 4.697 4.320 -0.000 0.000 0.266 134 K C 0.332 176.983 176.600 0.086 0.000 0.980 134 K CA -0.492 55.853 56.287 0.095 0.000 0.849 134 K CB 1.379 33.940 32.500 0.103 0.000 1.098 134 K HN 0.497 nan 8.250 nan 0.000 0.445 135 Q N 1.477 121.317 119.800 0.067 0.000 2.262 135 Q HA 0.015 4.355 4.340 -0.000 0.000 0.272 135 Q C 0.083 176.132 176.000 0.082 0.000 1.076 135 Q CA 0.168 56.008 55.803 0.061 0.000 0.905 135 Q CB -0.056 28.708 28.738 0.042 0.000 1.182 135 Q HN 0.504 nan 8.270 nan 0.000 0.390 136 T N 1.850 116.468 114.554 0.106 0.000 2.800 136 T HA 0.217 4.567 4.350 -0.000 0.000 0.266 136 T C 0.145 174.907 174.700 0.102 0.000 0.939 136 T CA -0.043 62.157 62.100 0.166 0.000 1.199 136 T CB -0.261 68.713 68.868 0.177 0.000 0.899 136 T HN 0.344 nan 8.240 nan 0.000 0.555 137 L N 0.000 121.271 121.223 0.080 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.870 54.840 0.050 0.000 0.813 137 L CB 0.000 42.080 42.059 0.034 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502