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 2wdl_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 1.852 122.256 120.400 0.006 0.000 2.473 2 K HA 0.199 4.519 4.320 -0.000 0.000 0.277 2 K C -0.545 176.065 176.600 0.016 0.000 1.052 2 K CA 0.427 56.716 56.287 0.004 0.000 1.114 2 K CB 0.093 32.590 32.500 -0.005 0.000 0.869 2 K HN 0.315 nan 8.250 nan 0.000 0.481 3 R N 0.954 121.470 120.500 0.027 0.000 2.643 3 R HA 0.134 4.474 4.340 -0.000 0.000 0.272 3 R C 1.455 177.797 176.300 0.070 0.000 0.995 3 R CA -0.301 55.831 56.100 0.053 0.000 1.032 3 R CB 0.884 31.229 30.300 0.075 0.000 1.126 3 R HN 0.857 nan 8.270 nan 0.000 0.505 4 T N -0.873 113.737 114.554 0.094 0.000 2.802 4 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 4 T C 0.502 175.321 174.700 0.200 0.000 1.062 4 T CA 0.871 63.043 62.100 0.121 0.000 1.133 4 T CB 0.031 68.973 68.868 0.123 0.000 0.852 4 T HN 0.597 nan 8.240 nan 0.000 0.485 5 W N 2.184 123.491 121.300 0.013 0.000 2.283 5 W HA 0.426 5.086 4.660 0.000 0.000 0.317 5 W C -1.111 175.417 176.519 0.015 0.000 1.042 5 W CA -1.010 56.345 57.345 0.016 0.000 1.348 5 W CB 0.711 30.180 29.460 0.014 0.000 1.216 5 W HN 0.135 nan 8.180 nan 0.000 0.404 6 Q N 7.672 127.065 119.800 -0.679 0.000 2.644 6 Q HA 0.211 4.550 4.340 -0.000 0.000 0.245 6 Q C -1.940 173.510 176.000 -0.917 0.000 1.064 6 Q CA -1.756 53.673 55.803 -0.623 0.000 0.860 6 Q CB 0.891 29.445 28.738 -0.307 0.000 1.145 6 Q HN 0.385 nan 8.270 nan 0.000 0.515 7 P HA -0.117 nan 4.420 nan 0.000 0.261 7 P C -0.394 176.685 177.300 -0.368 0.000 1.165 7 P CA 0.524 63.151 63.100 -0.788 0.000 0.759 7 P CB 0.650 32.198 31.700 -0.254 0.000 0.772 8 N N 2.401 120.958 118.700 -0.238 0.000 2.616 8 N HA 0.103 4.843 4.740 -0.000 0.000 0.281 8 N C 0.856 176.352 175.510 -0.022 0.000 1.145 8 N CA -0.656 52.327 53.050 -0.112 0.000 0.919 8 N CB 1.058 39.470 38.487 -0.125 0.000 1.509 8 N HN 0.114 nan 8.380 nan 0.000 0.537 9 R N 1.660 122.166 120.500 0.011 0.000 2.094 9 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 9 R C 2.137 178.459 176.300 0.037 0.000 1.137 9 R CA 1.686 57.813 56.100 0.045 0.000 0.943 9 R CB -0.134 30.189 30.300 0.039 0.000 0.850 9 R HN 0.574 nan 8.270 nan 0.000 0.433 10 R N 1.148 121.656 120.500 0.014 0.000 2.080 10 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 10 R C 2.210 178.513 176.300 0.005 0.000 1.137 10 R CA 2.157 58.262 56.100 0.009 0.000 0.943 10 R CB -0.158 30.140 30.300 -0.003 0.000 0.846 10 R HN -0.074 nan 8.270 nan 0.000 0.431 11 K N 0.826 121.219 120.400 -0.010 0.000 2.020 11 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 11 K C 2.101 178.694 176.600 -0.012 0.000 1.050 11 K CA 2.197 58.469 56.287 -0.025 0.000 0.929 11 K CB -0.419 32.055 32.500 -0.042 0.000 0.714 11 K HN 0.154 nan 8.250 nan 0.000 0.443 12 R N -0.549 119.983 120.500 0.053 0.000 2.103 12 R HA -0.167 4.172 4.340 -0.000 0.000 0.242 12 R C 2.011 178.374 176.300 0.104 0.000 1.142 12 R CA 1.813 58.000 56.100 0.145 0.000 0.960 12 R CB -0.435 30.002 30.300 0.228 0.000 0.858 12 R HN 0.365 nan 8.270 nan 0.000 0.439 13 A N 0.071 122.934 122.820 0.071 0.000 1.903 13 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 13 A C 1.970 179.573 177.584 0.030 0.000 1.185 13 A CA 0.991 53.070 52.037 0.071 0.000 0.628 13 A CB -0.201 18.840 19.000 0.068 0.000 0.830 13 A HN 0.190 nan 8.150 nan 0.000 0.446 14 K N -0.348 120.053 120.400 0.002 0.000 2.211 14 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 14 K C 1.780 178.347 176.600 -0.055 0.000 1.047 14 K CA 2.094 58.370 56.287 -0.017 0.000 0.935 14 K CB -0.326 32.160 32.500 -0.023 0.000 0.728 14 K HN 0.483 nan 8.250 nan 0.000 0.452 15 T N -1.096 113.387 114.554 -0.119 0.000 2.988 15 T HA 0.059 4.409 4.350 -0.000 0.000 0.240 15 T C 0.580 175.107 174.700 -0.289 0.000 1.014 15 T CA 0.607 62.545 62.100 -0.270 0.000 1.155 15 T CB -0.019 68.559 68.868 -0.483 0.000 0.872 15 T HN 0.230 nan 8.240 nan 0.000 0.440 16 H N 0.662 119.765 119.070 0.055 0.000 2.486 16 H HA 0.438 4.993 4.556 -0.000 0.000 0.284 16 H C 1.110 176.476 175.328 0.063 0.000 1.103 16 H CA -0.491 55.588 56.048 0.052 0.000 1.089 16 H CB -0.415 29.383 29.762 0.061 0.000 1.603 16 H HN 0.293 nan 8.280 nan 0.000 0.557 17 G N -0.106 108.767 108.800 0.121 0.000 2.716 17 G HA2 0.020 3.980 3.960 -0.000 0.000 0.251 17 G HA3 0.020 3.980 3.960 -0.000 0.000 0.251 17 G C 0.650 175.642 174.900 0.155 0.000 1.224 17 G CA -0.393 44.789 45.100 0.137 0.000 0.891 17 G HN 0.289 nan 8.290 nan 0.000 0.561 18 F N 0.071 120.050 119.950 0.048 0.000 2.118 18 F HA 0.040 4.567 4.527 -0.000 0.000 0.293 18 F C 2.913 178.732 175.800 0.031 0.000 1.102 18 F CA 1.339 59.363 58.000 0.040 0.000 1.247 18 F CB -0.001 39.019 39.000 0.034 0.000 1.017 18 F HN 0.379 nan 8.300 nan 0.000 0.475 19 R N 0.446 121.057 120.500 0.184 0.000 2.105 19 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 19 R C 2.413 178.682 176.300 -0.052 0.000 1.135 19 R CA 1.278 57.412 56.100 0.057 0.000 0.967 19 R CB -0.990 29.375 30.300 0.109 0.000 0.861 19 R HN 0.424 nan 8.270 nan 0.000 0.442 20 A N 1.397 124.206 122.820 -0.019 0.000 1.877 20 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 20 A C 2.077 179.617 177.584 -0.072 0.000 1.186 20 A CA 1.153 53.171 52.037 -0.032 0.000 0.620 20 A CB -0.288 18.709 19.000 -0.006 0.000 0.822 20 A HN 0.113 nan 8.150 nan 0.000 0.443 21 R N -0.917 119.515 120.500 -0.114 0.000 2.073 21 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 21 R C 2.085 178.270 176.300 -0.191 0.000 1.134 21 R CA 1.436 57.451 56.100 -0.142 0.000 0.952 21 R CB -0.770 29.419 30.300 -0.185 0.000 0.850 21 R HN 0.487 nan 8.270 nan 0.000 0.433 22 M N 0.570 119.987 119.600 -0.305 0.000 2.202 22 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 22 M C 2.096 178.320 176.300 -0.126 0.000 1.063 22 M CA 1.509 56.656 55.300 -0.256 0.000 1.097 22 M CB -0.825 31.587 32.600 -0.312 0.000 1.382 22 M HN 0.118 nan 8.290 nan 0.000 0.413 23 R N -0.782 119.663 120.500 -0.092 0.000 2.075 23 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 23 R C 1.177 177.450 176.300 -0.044 0.000 1.126 23 R CA 1.140 57.208 56.100 -0.052 0.000 0.963 23 R CB -0.608 29.670 30.300 -0.037 0.000 0.858 23 R HN 0.282 nan 8.270 nan 0.000 0.435 24 T N 2.180 116.706 114.554 -0.047 0.000 2.780 24 T HA 0.151 4.501 4.350 -0.000 0.000 0.294 24 T C -1.708 172.971 174.700 -0.035 0.000 0.949 24 T CA -2.462 59.618 62.100 -0.033 0.000 1.074 24 T CB 1.386 70.239 68.868 -0.025 0.000 0.910 24 T HN -0.024 nan 8.240 nan 0.000 0.501 25 P HA -0.055 nan 4.420 nan 0.000 0.218 25 P C 1.445 178.732 177.300 -0.021 0.000 1.146 25 P CA 1.120 64.207 63.100 -0.023 0.000 0.813 25 P CB -0.108 31.583 31.700 -0.015 0.000 0.778 26 G N 0.250 109.040 108.800 -0.018 0.000 2.394 26 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 26 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 26 G C 1.880 176.769 174.900 -0.017 0.000 1.165 26 G CA 0.771 45.864 45.100 -0.013 0.000 0.784 26 G HN 0.372 nan 8.290 nan 0.000 0.535 27 G N 0.287 109.071 108.800 -0.026 0.000 2.422 27 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 27 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 27 G C 1.886 176.751 174.900 -0.057 0.000 1.140 27 G CA 0.523 45.601 45.100 -0.036 0.000 0.775 27 G HN 0.383 nan 8.290 nan 0.000 0.545 28 R N 0.087 120.550 120.500 -0.062 0.000 2.091 28 R HA -0.042 4.298 4.340 -0.000 0.000 0.238 28 R C 2.439 178.717 176.300 -0.038 0.000 1.136 28 R CA 1.422 57.481 56.100 -0.067 0.000 0.959 28 R CB -0.211 30.058 30.300 -0.053 0.000 0.856 28 R HN 0.277 nan 8.270 nan 0.000 0.437 29 K N 0.598 120.984 120.400 -0.024 0.000 2.365 29 K HA -0.040 4.280 4.320 -0.000 0.000 0.199 29 K C 1.776 178.373 176.600 -0.006 0.000 1.045 29 K CA 0.358 56.638 56.287 -0.011 0.000 0.962 29 K CB 0.269 32.765 32.500 -0.008 0.000 0.759 29 K HN -0.019 nan 8.250 nan 0.000 0.469 30 V N 1.158 121.066 119.914 -0.010 0.000 2.255 30 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 30 V C 2.093 178.191 176.094 0.007 0.000 1.038 30 V CA 1.496 63.795 62.300 -0.002 0.000 1.008 30 V CB -0.207 31.616 31.823 -0.001 0.000 0.645 30 V HN 0.317 nan 8.190 nan 0.000 0.449 31 L N -0.064 121.159 121.223 -0.000 0.000 2.079 31 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 31 L C 2.512 179.402 176.870 0.033 0.000 1.081 31 L CA 1.994 56.849 54.840 0.025 0.000 0.752 31 L CB -0.648 41.412 42.059 0.002 0.000 0.896 31 L HN 0.344 nan 8.230 nan 0.000 0.433 32 K N 0.459 120.869 120.400 0.016 0.000 2.001 32 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 32 K C 2.315 178.930 176.600 0.024 0.000 1.050 32 K CA 1.639 57.937 56.287 0.020 0.000 0.934 32 K CB -0.077 32.429 32.500 0.009 0.000 0.718 32 K HN 0.129 nan 8.250 nan 0.000 0.443 33 R N 0.133 120.643 120.500 0.017 0.000 2.083 33 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 33 R C 2.581 178.895 176.300 0.024 0.000 1.137 33 R CA 1.844 57.954 56.100 0.017 0.000 0.951 33 R CB -0.272 30.034 30.300 0.010 0.000 0.851 33 R HN 0.266 nan 8.270 nan 0.000 0.434 34 R N 0.288 120.807 120.500 0.031 0.000 2.082 34 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 34 R C 2.382 178.716 176.300 0.056 0.000 1.136 34 R CA 1.382 57.507 56.100 0.041 0.000 0.935 34 R CB -0.506 29.825 30.300 0.052 0.000 0.842 34 R HN 0.258 nan 8.270 nan 0.000 0.430 35 R N 0.516 121.053 120.500 0.063 0.000 2.112 35 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 35 R C 2.516 178.849 176.300 0.055 0.000 1.137 35 R CA 1.541 57.681 56.100 0.067 0.000 0.944 35 R CB -0.305 30.033 30.300 0.064 0.000 0.857 35 R HN 0.281 nan 8.270 nan 0.000 0.435 36 Q N 1.138 120.963 119.800 0.043 0.000 1.967 36 Q HA -0.261 4.079 4.340 -0.000 0.000 0.210 36 Q C 2.003 178.025 176.000 0.037 0.000 1.005 36 Q CA 1.912 57.735 55.803 0.034 0.000 0.862 36 Q CB -0.395 28.358 28.738 0.025 0.000 0.939 36 Q HN 0.241 nan 8.270 nan 0.000 0.417 37 K N -1.410 119.009 120.400 0.032 0.000 2.032 37 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 37 K C 1.046 177.674 176.600 0.046 0.000 1.054 37 K CA 2.134 58.438 56.287 0.029 0.000 0.941 37 K CB -0.270 32.240 32.500 0.017 0.000 0.720 37 K HN 0.507 nan 8.250 nan 0.000 0.449 38 G N -0.496 108.345 108.800 0.068 0.000 2.559 38 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.202 38 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.202 38 G C -0.703 174.305 174.900 0.181 0.000 0.992 38 G CA -0.431 44.739 45.100 0.117 0.000 0.764 38 G HN 0.099 nan 8.290 nan 0.000 0.525 39 R N -0.195 120.375 120.500 0.117 0.000 2.505 39 R HA -0.036 4.304 4.340 -0.000 0.000 0.274 39 R C 0.919 177.396 176.300 0.296 0.000 0.955 39 R CA 0.176 56.349 56.100 0.122 0.000 1.109 39 R CB 0.098 30.442 30.300 0.073 0.000 0.890 39 R HN 0.379 nan 8.270 nan 0.000 0.415 40 W N 1.702 123.003 121.300 0.002 0.000 2.576 40 W HA 0.090 4.750 4.660 -0.000 0.000 0.270 40 W C 0.832 177.354 176.519 0.005 0.000 1.255 40 W CA 0.192 57.537 57.345 0.001 0.000 1.314 40 W CB -0.046 29.412 29.460 -0.003 0.000 1.101 40 W HN 0.293 nan 8.180 nan 0.000 0.595 41 R N 0.461 121.095 120.500 0.224 0.000 2.480 41 R HA 0.318 4.658 4.340 -0.000 0.000 0.306 41 R C 0.922 177.287 176.300 0.109 0.000 0.958 41 R CA -0.266 55.917 56.100 0.138 0.000 0.861 41 R CB 1.528 31.891 30.300 0.104 0.000 1.171 41 R HN -0.092 nan 8.270 nan 0.000 0.445 42 L N 0.445 121.738 121.223 0.117 0.000 2.221 42 L HA 0.203 4.543 4.340 -0.000 0.000 0.202 42 L C 0.626 177.568 176.870 0.121 0.000 1.074 42 L CA 0.662 55.575 54.840 0.122 0.000 0.795 42 L CB 0.249 42.409 42.059 0.169 0.000 0.960 42 L HN 0.507 nan 8.230 nan 0.000 0.458 43 T N 0.516 115.158 114.554 0.146 0.000 2.902 43 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 43 T C -2.404 172.356 174.700 0.101 0.000 1.009 43 T CA -1.234 60.955 62.100 0.147 0.000 1.051 43 T CB 1.846 70.844 68.868 0.216 0.000 0.999 43 T HN -0.175 nan 8.240 nan 0.000 0.474 44 P HA 0.232 nan 4.420 nan 0.000 0.261 44 P C -1.051 176.296 177.300 0.079 0.000 1.203 44 P CA -0.168 62.963 63.100 0.051 0.000 0.767 44 P CB 0.169 31.894 31.700 0.043 0.000 0.785 45 A N 3.644 126.502 122.820 0.063 0.000 2.425 45 A HA 0.522 4.841 4.320 -0.000 0.000 0.249 45 A C -0.043 177.581 177.584 0.068 0.000 1.084 45 A CA 0.184 52.260 52.037 0.065 0.000 0.781 45 A CB 0.243 19.277 19.000 0.057 0.000 1.019 45 A HN 0.406 nan 8.150 nan 0.000 0.490 46 V N 1.645 121.600 119.914 0.068 0.000 3.264 46 V HA 0.705 4.824 4.120 -0.000 0.000 0.294 46 V C -0.919 175.208 176.094 0.055 0.000 1.429 46 V CA -0.870 61.472 62.300 0.070 0.000 1.053 46 V CB 2.539 34.416 31.823 0.091 0.000 1.128 46 V HN 1.353 nan 8.190 nan 0.000 0.452 47 R N 1.099 121.629 120.500 0.050 0.000 2.774 47 R HA 0.853 5.192 4.340 -0.000 0.000 0.272 47 R C -1.406 174.915 176.300 0.035 0.000 1.000 47 R CA -0.958 55.164 56.100 0.037 0.000 0.906 47 R CB 1.323 31.641 30.300 0.029 0.000 1.227 47 R HN 0.387 nan 8.270 nan 0.000 0.468 48 K N 0.149 120.565 120.400 0.028 0.000 2.280 48 K HA 0.982 5.302 4.320 -0.000 0.000 0.234 48 K C -0.020 176.591 176.600 0.018 0.000 1.028 48 K CA -0.503 55.799 56.287 0.024 0.000 0.882 48 K CB 1.427 33.940 32.500 0.022 0.000 1.194 48 K HN 0.975 nan 8.250 nan 0.000 0.458 49 R N 0.000 120.510 120.500 0.016 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535