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 3kcg_1_L DATA FIRST_RESID 84 DATA SEQUENCE MDVTcNIKNG RcEQFcKNSA DNKVVcScTE GYRLAENQKS cEPAVPFPCG DATA SEQUENCE RVSV 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 84 M HA 0.000 nan 4.480 nan 0.000 0.227 84 M C 0.000 176.301 176.300 0.001 0.000 1.140 84 M CA 0.000 55.301 55.300 0.002 0.000 0.988 84 M CB 0.000 32.601 32.600 0.002 0.000 1.302 85 D N -2.661 117.740 120.400 0.002 0.000 1.370 85 D HA 0.331 4.971 4.640 -0.000 0.000 0.630 85 D C -1.280 175.021 176.300 0.002 0.000 1.094 85 D CA 1.277 55.278 54.000 0.001 0.000 0.752 85 D CB 0.205 41.006 40.800 0.001 0.000 3.079 85 D HN 1.132 nan 8.370 nan 0.000 0.225 86 V N 1.236 121.151 119.914 0.002 0.000 2.498 86 V HA 0.826 4.946 4.120 -0.000 0.000 0.283 86 V C -0.038 176.059 176.094 0.005 0.000 1.015 86 V CA 0.347 62.649 62.300 0.003 0.000 0.867 86 V CB 0.805 32.630 31.823 0.003 0.000 1.025 86 V HN 0.560 nan 8.190 nan 0.000 0.441 87 T N 0.412 114.969 114.554 0.005 0.000 2.883 87 T HA 0.425 4.775 4.350 -0.000 0.000 0.301 87 T C 0.771 175.476 174.700 0.009 0.000 1.158 87 T CA -0.331 61.773 62.100 0.007 0.000 1.007 87 T CB 1.453 70.325 68.868 0.006 0.000 1.186 87 T HN 0.403 nan 8.240 nan 0.000 0.499 88 c N 0.714 119.322 118.600 0.012 0.000 2.430 88 c HA 0.007 4.577 4.570 -0.000 0.000 0.288 88 c C 2.519 176.617 174.090 0.014 0.000 1.448 88 c CA 0.756 57.095 56.329 0.017 0.000 1.784 88 c CB -1.467 41.056 42.510 0.023 0.000 1.776 88 c HN 0.964 nan 8.230 nan 0.000 0.547 89 N N 0.621 119.327 118.700 0.010 0.000 2.467 89 N HA 0.054 4.794 4.740 -0.000 0.000 0.184 89 N C 0.310 175.823 175.510 0.006 0.000 1.106 89 N CA 0.269 53.324 53.050 0.008 0.000 0.892 89 N CB 0.026 38.517 38.487 0.006 0.000 0.969 89 N HN 0.690 nan 8.380 nan 0.000 0.454 90 I N -2.043 118.530 120.570 0.005 0.000 2.411 90 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 90 I C -0.671 175.447 176.117 0.002 0.000 1.012 90 I CA -0.810 60.491 61.300 0.003 0.000 1.119 90 I CB 1.296 39.297 38.000 0.002 0.000 1.261 90 I HN -0.029 nan 8.210 nan 0.000 0.448 91 K N 3.754 124.154 120.400 0.001 0.000 3.069 91 K HA -0.293 4.027 4.320 -0.000 0.000 0.267 91 K C 0.433 177.031 176.600 -0.002 0.000 1.082 91 K CA 1.091 57.376 56.287 -0.002 0.000 0.782 91 K CB -1.569 30.928 32.500 -0.005 0.000 1.230 91 K HN 1.001 nan 8.250 nan 0.000 0.488 92 N N -0.647 118.056 118.700 0.004 0.000 2.721 92 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 92 N C 0.540 176.055 175.510 0.007 0.000 1.072 92 N CA 2.024 55.079 53.050 0.009 0.000 0.710 92 N CB -1.171 37.320 38.487 0.006 0.000 0.993 92 N HN 0.818 nan 8.380 nan 0.000 0.547 93 G N -0.113 108.691 108.800 0.006 0.000 2.212 93 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.267 93 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.267 93 G C 0.598 175.498 174.900 -0.001 0.000 1.002 93 G CA 0.891 45.994 45.100 0.005 0.000 0.729 93 G HN 0.830 nan 8.290 nan 0.000 0.517 94 R N -3.625 116.871 120.500 -0.007 0.000 3.954 94 R HA -0.212 4.128 4.340 -0.000 0.000 0.422 94 R C 0.757 177.044 176.300 -0.023 0.000 1.091 94 R CA 1.068 57.160 56.100 -0.014 0.000 1.168 94 R CB -2.933 27.360 30.300 -0.011 0.000 1.752 94 R HN 0.658 nan 8.270 nan 0.000 0.547 95 c N 1.491 120.078 118.600 -0.022 0.000 2.632 95 c HA 0.065 4.635 4.570 -0.000 0.000 0.415 95 c C 2.229 176.275 174.090 -0.073 0.000 1.332 95 c CA -0.255 56.050 56.329 -0.039 0.000 1.874 95 c CB 0.920 43.419 42.510 -0.018 0.000 2.596 95 c HN 0.431 nan 8.230 nan 0.000 0.590 96 E N 1.431 121.569 120.200 -0.104 0.000 2.077 96 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 96 E C 1.545 178.017 176.600 -0.214 0.000 0.989 96 E CA 1.650 57.966 56.400 -0.141 0.000 0.800 96 E CB 0.249 29.857 29.700 -0.153 0.000 0.746 96 E HN 0.804 nan 8.360 nan 0.000 0.452 97 Q N -1.403 118.211 119.800 -0.309 0.000 2.418 97 Q HA 0.188 4.528 4.340 -0.000 0.000 0.176 97 Q C -0.386 175.364 176.000 -0.416 0.000 0.747 97 Q CA -0.236 55.231 55.803 -0.559 0.000 0.776 97 Q CB 0.492 28.627 28.738 -1.005 0.000 1.118 97 Q HN 0.023 nan 8.270 nan 0.000 0.570 98 F N 0.103 120.031 119.950 -0.037 0.000 2.458 98 F HA 0.493 5.020 4.527 -0.000 0.000 0.330 98 F C -0.122 175.669 175.800 -0.016 0.000 1.082 98 F CA -1.618 56.368 58.000 -0.023 0.000 0.995 98 F CB 1.269 40.260 39.000 -0.016 0.000 1.170 98 F HN 0.189 nan 8.300 nan 0.000 0.478 99 c N 1.849 120.563 118.600 0.191 0.000 2.712 99 c HA 0.872 5.442 4.570 -0.000 0.000 0.308 99 c C -1.075 173.059 174.090 0.073 0.000 1.201 99 c CA -0.420 55.967 56.329 0.097 0.000 1.554 99 c CB 1.391 43.937 42.510 0.060 0.000 2.117 99 c HN 0.790 nan 8.230 nan 0.000 0.480 100 K N 3.940 124.370 120.400 0.050 0.000 2.535 100 K HA 0.475 4.794 4.320 -0.000 0.000 0.250 100 K C -1.074 175.539 176.600 0.023 0.000 0.948 100 K CA -0.586 55.720 56.287 0.031 0.000 0.796 100 K CB 1.836 34.353 32.500 0.028 0.000 1.216 100 K HN 0.825 nan 8.250 nan 0.000 0.432 101 N N 1.925 120.634 118.700 0.016 0.000 2.452 101 N HA 0.224 4.964 4.740 -0.000 0.000 0.266 101 N C 0.300 175.816 175.510 0.010 0.000 1.175 101 N CA 0.388 53.445 53.050 0.012 0.000 0.945 101 N CB 1.161 39.653 38.487 0.009 0.000 1.063 101 N HN 0.887 nan 8.380 nan 0.000 0.472 102 S N 0.676 116.382 115.700 0.010 0.000 2.694 102 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 102 S C 0.199 174.803 174.600 0.007 0.000 1.152 102 S CA -0.726 57.480 58.200 0.009 0.000 1.010 102 S CB 0.567 63.772 63.200 0.009 0.000 1.104 102 S HN 0.613 nan 8.310 nan 0.000 0.547 103 A N -0.698 122.125 122.820 0.006 0.000 2.304 103 A HA 0.619 4.939 4.320 -0.000 0.000 0.301 103 A C 0.641 178.227 177.584 0.004 0.000 1.132 103 A CA 0.956 52.995 52.037 0.004 0.000 0.819 103 A CB -1.016 17.986 19.000 0.004 0.000 1.094 103 A HN 2.376 nan 8.150 nan 0.000 0.492 104 D N 0.914 121.317 120.400 0.004 0.000 2.872 104 D HA -0.173 4.467 4.640 -0.000 0.000 0.248 104 D C 0.120 176.422 176.300 0.003 0.000 1.104 104 D CA 1.053 55.055 54.000 0.003 0.000 0.784 104 D CB -2.504 38.298 40.800 0.003 0.000 1.036 104 D HN 1.424 nan 8.370 nan 0.000 0.426 105 N N -1.227 117.475 118.700 0.004 0.000 2.727 105 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 105 N C -0.433 175.079 175.510 0.004 0.000 1.040 105 N CA 1.746 54.798 53.050 0.004 0.000 0.712 105 N CB -0.494 37.995 38.487 0.003 0.000 0.912 105 N HN 0.962 nan 8.380 nan 0.000 0.545 106 K N -0.306 120.097 120.400 0.005 0.000 2.532 106 K HA 0.634 4.954 4.320 -0.000 0.000 0.265 106 K C -0.628 175.977 176.600 0.008 0.000 0.948 106 K CA -0.815 55.475 56.287 0.006 0.000 0.842 106 K CB 2.520 35.024 32.500 0.006 0.000 1.392 106 K HN 0.016 nan 8.250 nan 0.000 0.436 107 V N -1.919 118.001 119.914 0.010 0.000 3.040 107 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 107 V C -0.953 175.150 176.094 0.016 0.000 1.115 107 V CA -0.867 61.441 62.300 0.014 0.000 0.998 107 V CB 1.995 33.826 31.823 0.014 0.000 1.042 107 V HN 0.416 nan 8.190 nan 0.000 0.433 108 V N 1.832 121.760 119.914 0.022 0.000 2.350 108 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 108 V C 0.221 176.338 176.094 0.039 0.000 1.014 108 V CA -0.296 62.020 62.300 0.027 0.000 0.831 108 V CB 0.916 32.756 31.823 0.027 0.000 1.000 108 V HN 1.150 nan 8.190 nan 0.000 0.433 109 c N 3.950 122.570 118.600 0.033 0.000 2.520 109 c HA 0.830 5.400 4.570 -0.000 0.000 0.376 109 c C 0.845 174.969 174.090 0.056 0.000 1.268 109 c CA -0.176 56.176 56.329 0.037 0.000 2.414 109 c CB 0.894 43.408 42.510 0.007 0.000 2.521 109 c HN 1.049 nan 8.230 nan 0.000 0.618 110 S N 0.032 115.779 115.700 0.079 0.000 2.588 110 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 110 S C -1.141 173.500 174.600 0.068 0.000 1.157 110 S CA -0.705 57.566 58.200 0.118 0.000 0.824 110 S CB 0.577 63.894 63.200 0.196 0.000 1.126 110 S HN 0.832 nan 8.310 nan 0.000 0.464 111 c N 0.573 119.227 118.600 0.090 0.000 2.973 111 c HA 0.895 5.465 4.570 -0.000 0.000 0.329 111 c C 0.915 175.132 174.090 0.213 0.000 1.327 111 c CA -0.600 55.694 56.329 -0.057 0.000 1.632 111 c CB 1.489 43.978 42.510 -0.033 0.000 2.098 111 c HN 1.032 nan 8.230 nan 0.000 0.469 112 T N 0.510 115.167 114.554 0.172 0.000 2.816 112 T HA 0.191 4.541 4.350 -0.000 0.000 0.282 112 T C 0.059 174.954 174.700 0.324 0.000 0.993 112 T CA -0.098 62.235 62.100 0.389 0.000 0.994 112 T CB 0.296 69.376 68.868 0.353 0.000 1.025 112 T HN 0.656 nan 8.240 nan 0.000 0.529 113 E N 0.539 120.887 120.200 0.246 0.000 2.568 113 E HA 0.177 4.527 4.350 -0.000 0.000 0.262 113 E C 1.226 177.911 176.600 0.142 0.000 0.961 113 E CA 1.438 57.936 56.400 0.163 0.000 0.945 113 E CB 0.359 30.126 29.700 0.111 0.000 0.924 113 E HN 1.016 nan 8.360 nan 0.000 0.467 114 G N 2.387 111.204 108.800 0.028 0.000 2.195 114 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 114 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 114 G C -0.252 174.428 174.900 -0.366 0.000 0.984 114 G CA 0.207 45.210 45.100 -0.161 0.000 0.633 114 G HN 0.422 nan 8.290 nan 0.000 0.525 115 Y N -0.202 120.104 120.300 0.010 0.000 2.598 115 Y HA 0.827 5.377 4.550 -0.000 0.000 0.340 115 Y C 0.564 176.462 175.900 -0.004 0.000 1.038 115 Y CA -0.001 58.094 58.100 -0.008 0.000 1.100 115 Y CB 1.619 40.063 38.460 -0.027 0.000 1.281 115 Y HN 0.577 nan 8.280 nan 0.000 0.488 116 R N 1.208 121.803 120.500 0.159 0.000 2.621 116 R HA 0.609 4.949 4.340 -0.000 0.000 0.284 116 R C -1.550 174.792 176.300 0.069 0.000 0.998 116 R CA -0.988 55.163 56.100 0.085 0.000 0.895 116 R CB 0.958 31.283 30.300 0.043 0.000 1.195 116 R HN 0.896 nan 8.270 nan 0.000 0.450 117 L N 2.822 124.072 121.223 0.046 0.000 2.534 117 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 117 L C 1.245 178.126 176.870 0.018 0.000 1.178 117 L CA 0.035 54.889 54.840 0.023 0.000 0.907 117 L CB 0.808 42.879 42.059 0.020 0.000 1.164 117 L HN 1.061 nan 8.230 nan 0.000 0.482 118 A N 3.541 126.367 122.820 0.010 0.000 2.364 118 A HA 0.247 4.567 4.320 -0.000 0.000 0.258 118 A C 1.411 178.997 177.584 0.003 0.000 1.131 118 A CA 0.599 52.640 52.037 0.007 0.000 0.800 118 A CB 0.027 19.028 19.000 0.001 0.000 1.086 118 A HN 0.910 nan 8.150 nan 0.000 0.508 119 E N 0.321 120.522 120.200 0.001 0.000 2.118 119 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 119 E C 1.204 177.803 176.600 -0.001 0.000 0.992 119 E CA 1.973 58.373 56.400 0.000 0.000 0.804 119 E CB -1.237 28.462 29.700 -0.001 0.000 0.741 119 E HN 0.866 nan 8.360 nan 0.000 0.458 120 N N 0.111 118.808 118.700 -0.004 0.000 2.609 120 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 120 N C 0.565 176.072 175.510 -0.005 0.000 1.157 120 N CA 0.967 54.014 53.050 -0.005 0.000 0.918 120 N CB 0.247 38.728 38.487 -0.009 0.000 0.978 120 N HN 0.385 nan 8.380 nan 0.000 0.448 121 Q N -1.691 118.107 119.800 -0.003 0.000 2.393 121 Q HA -0.215 4.125 4.340 -0.000 0.000 0.235 121 Q C 0.159 176.155 176.000 -0.006 0.000 0.823 121 Q CA 1.197 56.999 55.803 -0.001 0.000 1.284 121 Q CB -0.856 27.883 28.738 0.002 0.000 1.669 121 Q HN 0.578 nan 8.270 nan 0.000 0.597 122 K N -1.484 118.908 120.400 -0.014 0.000 2.493 122 K HA 0.212 4.532 4.320 -0.000 0.000 0.201 122 K C 0.717 177.292 176.600 -0.042 0.000 1.355 122 K CA 0.232 56.505 56.287 -0.024 0.000 0.953 122 K CB 0.465 32.952 32.500 -0.021 0.000 1.316 122 K HN -0.015 nan 8.250 nan 0.000 0.522 123 S N 0.710 116.387 115.700 -0.038 0.000 2.652 123 S HA 0.302 4.772 4.470 -0.000 0.000 0.270 123 S C -0.013 174.556 174.600 -0.052 0.000 1.243 123 S CA -0.478 57.691 58.200 -0.051 0.000 0.999 123 S CB 1.213 64.392 63.200 -0.035 0.000 0.973 123 S HN 0.194 nan 8.310 nan 0.000 0.544 124 c N 1.837 120.392 118.600 -0.075 0.000 2.379 124 c HA 0.855 5.425 4.570 -0.000 0.000 0.323 124 c C 0.488 174.609 174.090 0.052 0.000 1.262 124 c CA -0.618 55.681 56.329 -0.051 0.000 1.581 124 c CB 0.173 42.547 42.510 -0.226 0.000 2.221 124 c HN 0.999 nan 8.230 nan 0.000 0.497 125 E N 2.770 123.061 120.200 0.151 0.000 2.288 125 E HA 0.736 5.086 4.350 -0.000 0.000 0.268 125 E C -3.116 173.598 176.600 0.190 0.000 0.885 125 E CA -1.925 54.573 56.400 0.163 0.000 0.767 125 E CB 0.950 30.687 29.700 0.061 0.000 1.220 125 E HN 0.544 nan 8.360 nan 0.000 0.427 126 P HA 0.224 nan 4.420 nan 0.000 0.262 126 P C -0.002 177.208 177.300 -0.149 0.000 1.182 126 P CA 0.930 63.918 63.100 -0.186 0.000 0.761 126 P CB 1.296 32.901 31.700 -0.158 0.000 0.795 127 A N 3.122 125.818 122.820 -0.208 0.000 2.431 127 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 127 A C 0.473 177.981 177.584 -0.126 0.000 1.230 127 A CA 0.294 52.260 52.037 -0.119 0.000 0.928 127 A CB 0.023 18.978 19.000 -0.074 0.000 1.006 127 A HN 0.421 nan 8.150 nan 0.000 0.520 128 V N -5.379 114.427 119.914 -0.180 0.000 3.130 128 V HA 0.556 4.675 4.120 -0.000 0.000 0.310 128 V C -2.442 173.530 176.094 -0.203 0.000 1.158 128 V CA -1.718 60.495 62.300 -0.145 0.000 1.029 128 V CB 0.920 32.678 31.823 -0.109 0.000 1.057 128 V HN 0.001 nan 8.190 nan 0.000 0.436 129 P HA 0.033 nan 4.420 nan 0.000 0.215 129 P C -0.125 176.668 177.300 -0.844 0.000 1.153 129 P CA 1.698 64.524 63.100 -0.456 0.000 0.853 129 P CB -0.047 31.500 31.700 -0.254 0.000 0.788 130 F N -0.423 119.485 119.950 -0.069 0.000 2.660 130 F HA 0.307 4.834 4.527 0.000 0.000 0.352 130 F C -2.075 173.671 175.800 -0.090 0.000 1.257 130 F CA -2.300 55.663 58.000 -0.062 0.000 1.200 130 F CB 0.364 39.344 39.000 -0.034 0.000 1.473 130 F HN -0.146 nan 8.300 nan 0.000 0.561 131 P HA 0.082 nan 4.420 nan 0.000 0.269 131 P C 0.207 177.508 177.300 0.002 0.000 1.215 131 P CA -0.299 62.671 63.100 -0.217 0.000 0.780 131 P CB 0.931 32.202 31.700 -0.716 0.000 0.898 132 C N -0.316 119.028 119.300 0.074 0.000 2.741 132 C HA 0.477 4.937 4.460 -0.000 0.000 0.403 132 C C 1.757 176.879 174.990 0.219 0.000 1.282 132 C CA 0.418 59.529 59.018 0.156 0.000 2.053 132 C CB -1.276 26.562 27.740 0.164 0.000 2.731 132 C HN 1.008 nan 8.230 nan 0.000 0.680 133 G N 1.837 110.726 108.800 0.147 0.000 2.187 133 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 133 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 133 G C 0.079 175.049 174.900 0.116 0.000 1.000 133 G CA 0.768 45.940 45.100 0.119 0.000 0.718 133 G HN 1.040 nan 8.290 nan 0.000 0.519 134 R N -0.904 119.677 120.500 0.134 0.000 2.670 134 R HA 0.548 4.888 4.340 -0.000 0.000 0.289 134 R C -0.300 176.059 176.300 0.099 0.000 0.965 134 R CA -0.904 55.266 56.100 0.117 0.000 0.899 134 R CB 2.365 32.754 30.300 0.149 0.000 1.173 134 R HN 0.054 nan 8.270 nan 0.000 0.456 135 V N 2.140 122.100 119.914 0.076 0.000 2.498 135 V HA 0.092 4.212 4.120 -0.000 0.000 0.279 135 V C 0.920 177.059 176.094 0.075 0.000 1.048 135 V CA 0.291 62.632 62.300 0.069 0.000 0.967 135 V CB 1.485 33.337 31.823 0.048 0.000 0.988 135 V HN 1.041 nan 8.190 nan 0.000 0.473 136 S N 2.264 118.021 115.700 0.094 0.000 2.847 136 S HA 0.244 4.714 4.470 -0.000 0.000 0.254 136 S C 0.112 174.766 174.600 0.089 0.000 1.039 136 S CA -0.285 57.972 58.200 0.096 0.000 1.113 136 S CB 0.259 63.549 63.200 0.149 0.000 1.092 136 S HN 0.308 nan 8.310 nan 0.000 0.620 137 V N 0.000 119.957 119.914 0.072 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.333 62.300 0.056 0.000 1.235 137 V CB 0.000 31.847 31.823 0.040 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556