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 1mq5_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 0.000 176.601 176.600 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 0.474 121.698 121.223 0.002 0.000 5.352 88 L HA -0.468 3.872 4.340 -0.000 0.000 0.053 88 L C 1.741 178.609 176.870 -0.003 0.000 2.872 88 L CA 1.917 56.759 54.840 0.003 0.000 1.575 88 L CB -1.611 40.453 42.059 0.008 0.000 2.871 88 L HN 0.445 nan 8.230 nan 0.000 0.934 89 c N 0.029 118.627 118.600 -0.004 0.000 2.422 89 c HA -0.096 4.474 4.570 -0.000 0.000 0.286 89 c C 2.694 176.777 174.090 -0.012 0.000 1.412 89 c CA 1.184 57.505 56.329 -0.014 0.000 1.786 89 c CB -1.170 41.329 42.510 -0.019 0.000 1.835 89 c HN 0.638 nan 8.230 nan 0.000 0.533 90 S N 0.023 115.719 115.700 -0.006 0.000 2.436 90 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 90 S C 0.511 175.107 174.600 -0.006 0.000 1.014 90 S CA 0.257 58.454 58.200 -0.005 0.000 0.950 90 S CB -0.167 63.031 63.200 -0.003 0.000 0.784 90 S HN 0.502 nan 8.310 nan 0.000 0.504 91 L N 3.272 124.491 121.223 -0.006 0.000 2.312 91 L HA 0.345 4.685 4.340 -0.000 0.000 0.287 91 L C -0.247 176.618 176.870 -0.010 0.000 1.091 91 L CA 0.023 54.859 54.840 -0.006 0.000 0.846 91 L CB -0.536 41.520 42.059 -0.005 0.000 1.219 91 L HN 0.016 nan 8.230 nan 0.000 0.439 92 D N 3.595 123.989 120.400 -0.010 0.000 2.702 92 D HA -0.309 4.331 4.640 -0.000 0.000 0.233 92 D C 0.763 177.052 176.300 -0.018 0.000 1.164 92 D CA 1.385 55.377 54.000 -0.013 0.000 0.638 92 D CB -0.969 39.824 40.800 -0.012 0.000 1.041 92 D HN 0.924 nan 8.370 nan 0.000 0.422 93 N N -1.076 117.612 118.700 -0.019 0.000 2.708 93 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 93 N C 0.945 176.436 175.510 -0.031 0.000 1.123 93 N CA 2.311 55.345 53.050 -0.027 0.000 0.739 93 N CB -1.268 37.200 38.487 -0.031 0.000 1.113 93 N HN 1.103 nan 8.380 nan 0.000 0.561 94 G N -0.273 108.513 108.800 -0.022 0.000 2.187 94 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 94 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 94 G C 0.475 175.364 174.900 -0.020 0.000 1.000 94 G CA 1.055 46.144 45.100 -0.019 0.000 0.718 94 G HN 0.964 nan 8.290 nan 0.000 0.519 95 D N -2.965 117.421 120.400 -0.023 0.000 3.006 95 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 95 D C 0.913 177.194 176.300 -0.033 0.000 1.075 95 D CA 1.274 55.260 54.000 -0.024 0.000 1.000 95 D CB -1.749 39.041 40.800 -0.016 0.000 1.097 95 D HN 0.880 nan 8.370 nan 0.000 0.426 96 c N 0.422 118.997 118.600 -0.043 0.000 2.652 96 c HA 0.224 4.794 4.570 -0.000 0.000 0.412 96 c C 1.932 175.975 174.090 -0.079 0.000 1.294 96 c CA -0.662 55.631 56.329 -0.061 0.000 2.127 96 c CB 0.816 43.281 42.510 -0.076 0.000 2.691 96 c HN 0.219 nan 8.230 nan 0.000 0.615 97 D N -0.258 120.081 120.400 -0.103 0.000 2.123 97 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 97 D C 1.566 177.757 176.300 -0.181 0.000 0.976 97 D CA 1.442 55.364 54.000 -0.130 0.000 0.831 97 D CB 0.278 40.990 40.800 -0.146 0.000 0.974 97 D HN 0.711 nan 8.370 nan 0.000 0.469 98 Q N -1.261 118.394 119.800 -0.241 0.000 3.065 98 Q HA 0.252 4.592 4.340 -0.000 0.000 0.208 98 Q C -0.407 175.484 176.000 -0.182 0.000 1.163 98 Q CA -0.752 54.851 55.803 -0.332 0.000 0.338 98 Q CB 0.198 28.523 28.738 -0.689 0.000 5.725 98 Q HN -0.040 nan 8.270 nan 0.000 0.301 99 F N 1.164 121.035 119.950 -0.132 0.000 2.572 99 F HA 0.172 4.700 4.527 0.000 0.000 0.370 99 F C 0.293 175.850 175.800 -0.404 0.000 1.103 99 F CA -1.140 56.735 58.000 -0.208 0.000 1.286 99 F CB 0.160 39.094 39.000 -0.110 0.000 1.105 99 F HN 0.233 nan 8.300 nan 0.000 0.583 100 c N 5.698 124.127 118.600 -0.284 0.000 2.498 100 c HA 0.682 5.252 4.570 -0.000 0.000 0.316 100 c C -0.906 172.867 174.090 -0.528 0.000 1.209 100 c CA -0.341 55.757 56.329 -0.384 0.000 1.518 100 c CB 0.254 42.677 42.510 -0.144 0.000 2.147 100 c HN 0.876 nan 8.230 nan 0.000 0.483 101 H N 2.975 122.074 119.070 0.050 0.000 2.771 101 H HA 0.384 4.940 4.556 -0.000 0.000 0.361 101 H C -1.243 174.097 175.328 0.021 0.000 1.108 101 H CA -0.538 55.528 56.048 0.029 0.000 1.201 101 H CB 1.357 31.135 29.762 0.027 0.000 1.681 101 H HN 0.629 nan 8.280 nan 0.000 0.534 102 E N 2.054 122.328 120.200 0.123 0.000 2.046 102 E HA 0.190 4.540 4.350 -0.000 0.000 0.279 102 E C -0.750 175.892 176.600 0.069 0.000 0.989 102 E CA -0.437 56.007 56.400 0.074 0.000 0.798 102 E CB 1.018 30.744 29.700 0.043 0.000 1.086 102 E HN 0.384 nan 8.360 nan 0.000 0.399 103 E N 3.238 123.476 120.200 0.064 0.000 2.092 103 E HA 0.092 4.442 4.350 -0.000 0.000 0.271 103 E C -0.882 175.734 176.600 0.028 0.000 0.919 103 E CA -0.468 55.956 56.400 0.040 0.000 0.760 103 E CB 0.672 30.392 29.700 0.033 0.000 1.106 103 E HN 0.201 nan 8.360 nan 0.000 0.408 104 Q N 3.272 123.084 119.800 0.020 0.000 2.448 104 Q HA -0.287 4.053 4.340 -0.000 0.000 0.357 104 Q C -0.366 175.643 176.000 0.016 0.000 1.443 104 Q CA 0.267 56.079 55.803 0.015 0.000 0.996 104 Q CB -1.323 27.422 28.738 0.012 0.000 1.180 104 Q HN 0.769 nan 8.270 nan 0.000 0.338 105 N N -1.209 117.501 118.700 0.016 0.000 2.678 105 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 105 N C -0.941 174.579 175.510 0.017 0.000 1.136 105 N CA 1.606 54.665 53.050 0.015 0.000 0.757 105 N CB -0.323 38.171 38.487 0.011 0.000 1.135 105 N HN 0.490 nan 8.380 nan 0.000 0.565 106 S N -1.310 114.404 115.700 0.023 0.000 2.569 106 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 106 S C -0.138 174.484 174.600 0.036 0.000 1.111 106 S CA -0.662 57.553 58.200 0.025 0.000 0.887 106 S CB 3.047 66.261 63.200 0.023 0.000 1.095 106 S HN -0.035 nan 8.310 nan 0.000 0.476 107 V N 2.370 122.304 119.914 0.033 0.000 2.546 107 V HA 0.519 4.639 4.120 -0.000 0.000 0.284 107 V C -0.570 175.561 176.094 0.062 0.000 1.050 107 V CA -0.228 62.097 62.300 0.040 0.000 0.981 107 V CB 1.439 33.273 31.823 0.018 0.000 0.990 107 V HN 0.658 nan 8.190 nan 0.000 0.474 108 V N 3.994 123.974 119.914 0.109 0.000 2.525 108 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 108 V C -0.279 175.940 176.094 0.209 0.000 1.034 108 V CA -0.581 61.816 62.300 0.162 0.000 0.863 108 V CB 1.722 33.665 31.823 0.200 0.000 0.999 108 V HN 0.980 nan 8.190 nan 0.000 0.423 109 c N 3.531 122.203 118.600 0.121 0.000 2.365 109 c HA 0.941 5.511 4.570 -0.000 0.000 0.349 109 c C 0.707 174.894 174.090 0.162 0.000 1.191 109 c CA -0.346 56.020 56.329 0.062 0.000 2.114 109 c CB 1.178 43.689 42.510 0.001 0.000 2.367 109 c HN 1.053 nan 8.230 nan 0.000 0.530 110 S N 0.095 115.898 115.700 0.171 0.000 2.671 110 S HA 0.832 5.302 4.470 -0.000 0.000 0.277 110 S C -1.100 173.484 174.600 -0.026 0.000 1.165 110 S CA -0.629 57.696 58.200 0.207 0.000 0.822 110 S CB 0.745 64.219 63.200 0.457 0.000 1.150 110 S HN 0.827 nan 8.310 nan 0.000 0.479 111 c N 0.694 119.259 118.600 -0.059 0.000 3.044 111 c HA 0.973 5.543 4.570 -0.000 0.000 0.315 111 c C 0.910 174.854 174.090 -0.243 0.000 1.320 111 c CA -0.504 55.626 56.329 -0.333 0.000 1.582 111 c CB 1.092 43.531 42.510 -0.117 0.000 2.039 111 c HN 1.225 nan 8.230 nan 0.000 0.466 112 A N 0.832 123.428 122.820 -0.373 0.000 2.366 112 A HA 0.512 4.832 4.320 -0.000 0.000 0.249 112 A C 0.310 178.032 177.584 0.231 0.000 1.084 112 A CA -0.095 51.967 52.037 0.042 0.000 0.794 112 A CB 0.133 19.144 19.000 0.018 0.000 1.034 112 A HN 0.886 nan 8.150 nan 0.000 0.491 113 R N -0.037 120.597 120.500 0.223 0.000 2.538 113 R HA 0.317 4.657 4.340 -0.000 0.000 0.282 113 R C 1.257 177.645 176.300 0.147 0.000 1.009 113 R CA 1.689 57.886 56.100 0.162 0.000 1.063 113 R CB -0.077 30.297 30.300 0.125 0.000 0.945 113 R HN 1.568 nan 8.270 nan 0.000 0.414 114 G N 2.269 111.107 108.800 0.064 0.000 2.201 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.212 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.212 114 G C -0.700 174.035 174.900 -0.275 0.000 0.994 114 G CA -0.317 44.731 45.100 -0.088 0.000 0.644 114 G HN 0.560 nan 8.290 nan 0.000 0.508 115 Y N 0.160 120.450 120.300 -0.016 0.000 2.549 115 Y HA 0.745 5.294 4.550 -0.000 0.000 0.339 115 Y C 0.470 176.355 175.900 -0.024 0.000 1.053 115 Y CA -0.513 57.567 58.100 -0.034 0.000 1.105 115 Y CB 2.446 40.863 38.460 -0.072 0.000 1.258 115 Y HN 0.013 nan 8.280 nan 0.000 0.478 116 T N 2.826 117.460 114.554 0.133 0.000 2.848 116 T HA 0.298 4.648 4.350 -0.000 0.000 0.285 116 T C -1.287 173.454 174.700 0.069 0.000 0.995 116 T CA -0.613 61.531 62.100 0.073 0.000 0.970 116 T CB 0.797 69.684 68.868 0.032 0.000 0.976 116 T HN 0.377 nan 8.240 nan 0.000 0.441 117 L N 4.371 125.625 121.223 0.050 0.000 2.513 117 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 117 L C 0.732 177.618 176.870 0.026 0.000 1.187 117 L CA 0.220 55.080 54.840 0.033 0.000 0.895 117 L CB -0.205 41.875 42.059 0.035 0.000 1.147 117 L HN 0.800 nan 8.230 nan 0.000 0.483 118 A N 3.883 126.715 122.820 0.019 0.000 2.366 118 A HA 0.050 4.370 4.320 -0.000 0.000 0.250 118 A C 1.273 178.864 177.584 0.012 0.000 1.099 118 A CA 0.341 52.387 52.037 0.014 0.000 0.794 118 A CB -0.046 18.959 19.000 0.009 0.000 1.056 118 A HN 0.903 nan 8.150 nan 0.000 0.499 119 D N 0.323 120.728 120.400 0.009 0.000 2.221 119 D HA -0.204 4.436 4.640 -0.000 0.000 0.204 119 D C 1.036 177.340 176.300 0.007 0.000 0.982 119 D CA 1.750 55.755 54.000 0.008 0.000 0.857 119 D CB -0.097 40.707 40.800 0.006 0.000 0.934 119 D HN 0.663 nan 8.370 nan 0.000 0.475 120 N N -0.024 118.679 118.700 0.005 0.000 2.515 120 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 120 N C 1.608 177.122 175.510 0.006 0.000 1.109 120 N CA 1.226 54.278 53.050 0.004 0.000 0.903 120 N CB -0.714 37.774 38.487 0.000 0.000 0.969 120 N HN 0.212 nan 8.380 nan 0.000 0.450 121 G N -0.246 108.560 108.800 0.009 0.000 2.168 121 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 121 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 121 G C 0.722 175.628 174.900 0.010 0.000 0.997 121 G CA 0.950 46.059 45.100 0.015 0.000 0.708 121 G HN 0.538 nan 8.290 nan 0.000 0.520 122 K N -0.767 119.632 120.400 -0.002 0.000 2.485 122 K HA 0.536 4.856 4.320 -0.000 0.000 0.200 122 K C 1.465 178.045 176.600 -0.032 0.000 1.344 122 K CA 0.395 56.673 56.287 -0.016 0.000 0.948 122 K CB 0.485 32.975 32.500 -0.016 0.000 1.454 122 K HN 0.523 nan 8.250 nan 0.000 0.502 123 A N 1.230 124.036 122.820 -0.024 0.000 2.332 123 A HA 0.338 4.657 4.320 -0.000 0.000 0.258 123 A C -0.291 177.278 177.584 -0.025 0.000 1.087 123 A CA -0.172 51.847 52.037 -0.030 0.000 0.802 123 A CB 0.285 19.276 19.000 -0.014 0.000 1.042 123 A HN 0.400 nan 8.150 nan 0.000 0.489 124 c N 2.683 121.263 118.600 -0.033 0.000 2.319 124 c HA 0.532 5.102 4.570 -0.000 0.000 0.323 124 c C -0.212 173.967 174.090 0.148 0.000 1.277 124 c CA -0.628 55.708 56.329 0.012 0.000 1.517 124 c CB -0.326 42.086 42.510 -0.164 0.000 2.206 124 c HN 0.578 nan 8.230 nan 0.000 0.486 125 I N 6.039 126.706 120.570 0.161 0.000 2.336 125 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 125 I C -2.031 174.130 176.117 0.073 0.000 0.991 125 I CA -2.621 58.751 61.300 0.119 0.000 1.227 125 I CB 1.247 39.271 38.000 0.040 0.000 1.366 125 I HN 0.334 nan 8.210 nan 0.000 0.466 126 P HA 0.123 nan 4.420 nan 0.000 0.275 126 P C -0.242 176.929 177.300 -0.216 0.000 1.227 126 P CA -0.049 62.815 63.100 -0.394 0.000 0.781 126 P CB 0.499 31.958 31.700 -0.401 0.000 0.906 127 T N -0.141 114.279 114.554 -0.223 0.000 3.154 127 T HA 0.655 5.005 4.350 -0.000 0.000 0.381 127 T C 0.257 174.887 174.700 -0.118 0.000 1.368 127 T CA -0.457 61.569 62.100 -0.122 0.000 1.155 127 T CB -0.333 68.490 68.868 -0.075 0.000 1.120 127 T HN 0.815 nan 8.240 nan 0.000 0.570 128 G N 3.225 111.958 108.800 -0.112 0.000 2.392 128 G HA2 0.275 4.235 3.960 -0.000 0.000 0.677 128 G HA3 0.275 4.235 3.960 -0.000 0.000 0.677 128 G C -3.201 171.632 174.900 -0.112 0.000 1.334 128 G CA -1.211 43.837 45.100 -0.087 0.000 0.961 128 G HN 0.634 nan 8.290 nan 0.000 0.616 129 P HA 0.563 nan 4.420 nan 0.000 0.277 129 P C -0.608 176.651 177.300 -0.068 0.000 1.240 129 P CA 0.042 63.045 63.100 -0.162 0.000 0.798 129 P CB 0.054 31.693 31.700 -0.101 0.000 0.979 130 Y N -1.447 118.824 120.300 -0.048 0.000 3.027 130 Y HA -0.164 4.386 4.550 0.000 0.000 0.195 130 Y C -1.442 174.425 175.900 -0.054 0.000 1.381 130 Y CA -0.443 57.635 58.100 -0.036 0.000 1.015 130 Y CB -2.604 35.843 38.460 -0.022 0.000 1.329 130 Y HN 0.375 nan 8.280 nan 0.000 0.462 131 P HA 0.252 nan 4.420 nan 0.000 0.272 131 P C 0.531 177.863 177.300 0.054 0.000 1.223 131 P CA -0.129 62.901 63.100 -0.117 0.000 0.784 131 P CB 0.780 32.244 31.700 -0.393 0.000 0.923 132 C N -0.211 119.152 119.300 0.105 0.000 2.702 132 C HA 0.489 4.949 4.460 -0.000 0.000 0.411 132 C C 1.700 176.821 174.990 0.219 0.000 1.286 132 C CA 0.592 59.712 59.018 0.170 0.000 1.979 132 C CB -1.194 26.651 27.740 0.175 0.000 2.728 132 C HN 1.020 nan 8.230 nan 0.000 0.652 133 G N 1.772 110.657 108.800 0.140 0.000 2.189 133 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.267 133 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.267 133 G C -0.121 174.836 174.900 0.095 0.000 0.975 133 G CA 0.635 45.797 45.100 0.104 0.000 0.644 133 G HN 0.884 nan 8.290 nan 0.000 0.537 134 K N 0.968 121.435 120.400 0.113 0.000 2.235 134 K HA 0.418 4.738 4.320 -0.000 0.000 0.266 134 K C 0.620 177.269 176.600 0.082 0.000 0.980 134 K CA -0.478 55.863 56.287 0.091 0.000 0.849 134 K CB 1.363 33.919 32.500 0.092 0.000 1.098 134 K HN 0.528 nan 8.250 nan 0.000 0.445 135 Q N 0.750 120.587 119.800 0.062 0.000 2.392 135 Q HA 0.073 4.413 4.340 -0.000 0.000 0.262 135 Q C 0.087 176.130 176.000 0.072 0.000 1.003 135 Q CA 0.210 56.048 55.803 0.059 0.000 0.888 135 Q CB 0.355 29.118 28.738 0.041 0.000 1.260 135 Q HN 0.532 nan 8.270 nan 0.000 0.435 136 T N 0.985 115.593 114.554 0.090 0.000 2.875 136 T HA 0.535 4.885 4.350 -0.000 0.000 0.307 136 T C -0.114 174.633 174.700 0.077 0.000 1.013 136 T CA -0.492 61.680 62.100 0.121 0.000 0.970 136 T CB -0.250 68.729 68.868 0.186 0.000 0.986 136 T HN 0.334 nan 8.240 nan 0.000 0.536 137 L N 0.000 121.254 121.223 0.052 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.860 54.840 0.034 0.000 0.813 137 L CB 0.000 42.073 42.059 0.024 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502