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 3huz_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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 1.553 121.965 120.400 0.019 0.000 2.218 2 K HA 0.591 4.911 4.320 -0.000 0.000 0.276 2 K C -0.565 176.057 176.600 0.038 0.000 1.022 2 K CA -0.406 55.895 56.287 0.024 0.000 0.946 2 K CB 0.575 33.085 32.500 0.017 0.000 1.000 2 K HN 0.378 nan 8.250 nan 0.000 0.468 3 R N 0.068 120.602 120.500 0.055 0.000 2.705 3 R HA 0.239 4.579 4.340 -0.000 0.000 0.246 3 R C 1.399 177.764 176.300 0.108 0.000 1.142 3 R CA -0.427 55.720 56.100 0.078 0.000 1.114 3 R CB -0.011 30.345 30.300 0.093 0.000 1.256 3 R HN 0.871 nan 8.270 nan 0.000 0.536 4 T N -2.344 112.287 114.554 0.128 0.000 2.803 4 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 4 T C 0.542 175.427 174.700 0.309 0.000 1.052 4 T CA 0.631 62.830 62.100 0.166 0.000 1.136 4 T CB -0.041 68.902 68.868 0.125 0.000 0.864 4 T HN 0.538 nan 8.240 nan 0.000 0.467 5 W N 2.316 123.624 121.300 0.013 0.000 2.387 5 W HA 0.351 5.011 4.660 -0.000 0.000 0.310 5 W C -0.541 175.987 176.519 0.014 0.000 1.181 5 W CA -1.073 56.281 57.345 0.016 0.000 1.333 5 W CB 0.565 30.034 29.460 0.015 0.000 1.286 5 W HN 0.199 nan 8.180 nan 0.000 0.455 6 Q N 7.057 126.691 119.800 -0.277 0.000 2.656 6 Q HA 0.170 4.510 4.340 -0.000 0.000 0.389 6 Q C -2.067 173.518 176.000 -0.691 0.000 0.883 6 Q CA -1.633 53.949 55.803 -0.367 0.000 1.056 6 Q CB 0.387 29.030 28.738 -0.159 0.000 1.391 6 Q HN 0.392 nan 8.270 nan 0.000 0.399 7 P HA -0.174 nan 4.420 nan 0.000 0.260 7 P C -0.379 176.596 177.300 -0.542 0.000 1.147 7 P CA 0.778 63.127 63.100 -1.252 0.000 0.758 7 P CB 0.427 31.546 31.700 -0.968 0.000 0.744 8 N N 2.212 120.689 118.700 -0.371 0.000 2.369 8 N HA 0.250 4.990 4.740 -0.000 0.000 0.287 8 N C 0.706 176.158 175.510 -0.097 0.000 1.067 8 N CA -0.865 52.074 53.050 -0.184 0.000 0.888 8 N CB 1.303 39.701 38.487 -0.148 0.000 1.616 8 N HN -0.007 nan 8.380 nan 0.000 0.482 9 R N 1.222 121.689 120.500 -0.054 0.000 2.153 9 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 9 R C 2.209 178.513 176.300 0.006 0.000 1.072 9 R CA 0.973 57.069 56.100 -0.007 0.000 0.990 9 R CB -0.022 30.278 30.300 0.000 0.000 0.889 9 R HN 0.590 nan 8.270 nan 0.000 0.452 10 R N 0.663 121.157 120.500 -0.010 0.000 2.093 10 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 10 R C 1.815 178.111 176.300 -0.006 0.000 1.101 10 R CA 1.216 57.314 56.100 -0.003 0.000 0.979 10 R CB -0.011 30.282 30.300 -0.011 0.000 0.877 10 R HN -0.149 nan 8.270 nan 0.000 0.441 11 K N 1.486 121.875 120.400 -0.019 0.000 1.965 11 K HA -0.178 4.142 4.320 -0.000 0.000 0.218 11 K C 2.119 178.707 176.600 -0.020 0.000 1.048 11 K CA 2.276 58.546 56.287 -0.028 0.000 0.960 11 K CB -0.563 31.915 32.500 -0.037 0.000 0.732 11 K HN 0.169 nan 8.250 nan 0.000 0.444 12 R N -0.305 120.215 120.500 0.035 0.000 2.174 12 R HA -0.227 4.113 4.340 -0.000 0.000 0.253 12 R C 1.926 178.277 176.300 0.086 0.000 1.165 12 R CA 1.799 57.970 56.100 0.117 0.000 0.984 12 R CB -0.482 29.950 30.300 0.219 0.000 0.873 12 R HN 0.386 nan 8.270 nan 0.000 0.456 13 A N 0.601 123.456 122.820 0.057 0.000 1.831 13 A HA -0.081 4.239 4.320 -0.000 0.000 0.213 13 A C 1.856 179.460 177.584 0.032 0.000 1.223 13 A CA 1.300 53.373 52.037 0.061 0.000 0.604 13 A CB -0.420 18.611 19.000 0.050 0.000 0.878 13 A HN 0.264 nan 8.150 nan 0.000 0.450 14 K N -0.652 119.752 120.400 0.007 0.000 2.218 14 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 14 K C 1.935 178.512 176.600 -0.038 0.000 1.046 14 K CA 1.761 58.043 56.287 -0.008 0.000 0.933 14 K CB -0.290 32.201 32.500 -0.014 0.000 0.728 14 K HN 0.554 nan 8.250 nan 0.000 0.454 15 T N -0.338 114.161 114.554 -0.093 0.000 2.739 15 T HA -0.026 4.324 4.350 -0.000 0.000 0.246 15 T C 1.448 176.041 174.700 -0.178 0.000 1.058 15 T CA 0.734 62.709 62.100 -0.208 0.000 1.184 15 T CB -0.138 68.475 68.868 -0.425 0.000 0.887 15 T HN 0.253 nan 8.240 nan 0.000 0.408 16 H N 0.787 119.887 119.070 0.050 0.000 2.548 16 H HA 0.325 4.881 4.556 -0.000 0.000 0.265 16 H C 1.502 176.861 175.328 0.052 0.000 0.969 16 H CA -0.122 55.953 56.048 0.045 0.000 1.155 16 H CB -0.818 28.977 29.762 0.056 0.000 1.394 16 H HN 0.348 nan 8.280 nan 0.000 0.570 17 G N 0.593 109.481 108.800 0.147 0.000 2.583 17 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.230 17 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.230 17 G C 0.863 175.853 174.900 0.150 0.000 1.249 17 G CA -0.116 45.073 45.100 0.149 0.000 0.857 17 G HN 0.320 nan 8.290 nan 0.000 0.569 18 F N 1.446 121.429 119.950 0.055 0.000 2.095 18 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 18 F C 2.856 178.677 175.800 0.036 0.000 1.104 18 F CA 2.075 60.101 58.000 0.044 0.000 1.232 18 F CB -0.010 39.012 39.000 0.036 0.000 0.987 18 F HN 0.484 nan 8.300 nan 0.000 0.475 19 R N 0.369 121.005 120.500 0.226 0.000 2.083 19 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 19 R C 2.510 178.781 176.300 -0.048 0.000 1.137 19 R CA 1.338 57.491 56.100 0.089 0.000 0.951 19 R CB -1.079 29.305 30.300 0.141 0.000 0.851 19 R HN 0.442 nan 8.270 nan 0.000 0.434 20 A N 1.539 124.351 122.820 -0.012 0.000 1.873 20 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 20 A C 2.055 179.598 177.584 -0.070 0.000 1.193 20 A CA 1.478 53.499 52.037 -0.027 0.000 0.629 20 A CB -0.504 18.495 19.000 -0.001 0.000 0.826 20 A HN 0.253 nan 8.150 nan 0.000 0.447 21 R N -1.182 119.253 120.500 -0.108 0.000 2.285 21 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 21 R C 1.390 177.564 176.300 -0.211 0.000 1.068 21 R CA 0.873 56.889 56.100 -0.139 0.000 1.004 21 R CB -0.202 30.012 30.300 -0.143 0.000 0.873 21 R HN 0.455 nan 8.270 nan 0.000 0.467 22 M N -0.510 118.923 119.600 -0.277 0.000 2.556 22 M HA 0.026 4.506 4.480 -0.000 0.000 0.245 22 M C 1.603 177.831 176.300 -0.120 0.000 1.128 22 M CA 0.892 56.040 55.300 -0.254 0.000 1.069 22 M CB -0.088 32.317 32.600 -0.325 0.000 1.469 22 M HN 0.088 nan 8.290 nan 0.000 0.494 23 R N -0.439 120.009 120.500 -0.086 0.000 2.052 23 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 23 R C 1.148 177.424 176.300 -0.039 0.000 1.149 23 R CA 0.861 56.933 56.100 -0.048 0.000 0.962 23 R CB -0.497 29.783 30.300 -0.033 0.000 0.856 23 R HN 0.217 nan 8.270 nan 0.000 0.433 24 T N 2.436 116.967 114.554 -0.039 0.000 2.901 24 T HA 0.065 4.415 4.350 -0.000 0.000 0.301 24 T C -1.523 173.158 174.700 -0.031 0.000 1.012 24 T CA -1.795 60.288 62.100 -0.028 0.000 1.135 24 T CB 1.198 70.053 68.868 -0.022 0.000 0.936 24 T HN 0.027 nan 8.240 nan 0.000 0.539 25 P HA -0.045 nan 4.420 nan 0.000 0.216 25 P C 1.525 178.812 177.300 -0.022 0.000 1.150 25 P CA 1.532 64.620 63.100 -0.021 0.000 0.837 25 P CB -0.329 31.363 31.700 -0.014 0.000 0.786 26 G N -0.379 108.410 108.800 -0.018 0.000 2.471 26 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 26 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 26 G C 1.755 176.642 174.900 -0.022 0.000 1.125 26 G CA 0.772 45.863 45.100 -0.016 0.000 0.775 26 G HN 0.402 nan 8.290 nan 0.000 0.548 27 G N 0.850 109.630 108.800 -0.034 0.000 2.424 27 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 27 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 27 G C 1.839 176.698 174.900 -0.069 0.000 1.202 27 G CA 0.500 45.570 45.100 -0.050 0.000 0.793 27 G HN 0.400 nan 8.290 nan 0.000 0.534 28 R N 0.375 120.830 120.500 -0.075 0.000 2.133 28 R HA -0.137 4.203 4.340 -0.000 0.000 0.247 28 R C 2.469 178.744 176.300 -0.042 0.000 1.151 28 R CA 1.586 57.642 56.100 -0.074 0.000 0.971 28 R CB -0.251 30.015 30.300 -0.055 0.000 0.866 28 R HN 0.342 nan 8.270 nan 0.000 0.447 29 K N 0.776 121.158 120.400 -0.029 0.000 2.217 29 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 29 K C 1.896 178.488 176.600 -0.013 0.000 1.051 29 K CA 0.630 56.908 56.287 -0.016 0.000 0.952 29 K CB 0.215 32.708 32.500 -0.012 0.000 0.736 29 K HN -0.043 nan 8.250 nan 0.000 0.453 30 V N 1.675 121.577 119.914 -0.020 0.000 2.255 30 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 30 V C 2.225 178.316 176.094 -0.005 0.000 1.051 30 V CA 1.783 64.075 62.300 -0.014 0.000 1.018 30 V CB -0.455 31.357 31.823 -0.018 0.000 0.641 30 V HN 0.294 nan 8.190 nan 0.000 0.445 31 L N -0.245 120.970 121.223 -0.013 0.000 1.973 31 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 31 L C 2.618 179.505 176.870 0.028 0.000 1.073 31 L CA 1.706 56.556 54.840 0.017 0.000 0.746 31 L CB -0.991 41.070 42.059 0.003 0.000 0.891 31 L HN 0.196 nan 8.230 nan 0.000 0.433 32 K N 0.740 121.149 120.400 0.015 0.000 2.374 32 K HA -0.246 4.074 4.320 -0.000 0.000 0.202 32 K C 2.096 178.707 176.600 0.019 0.000 1.044 32 K CA 1.606 57.904 56.287 0.019 0.000 0.933 32 K CB -0.138 32.367 32.500 0.008 0.000 0.745 32 K HN 0.288 nan 8.250 nan 0.000 0.474 33 R N -0.375 120.134 120.500 0.015 0.000 2.146 33 R HA 0.094 4.434 4.340 -0.000 0.000 0.206 33 R C 2.242 178.554 176.300 0.020 0.000 1.049 33 R CA 0.122 56.230 56.100 0.013 0.000 1.029 33 R CB 0.254 30.558 30.300 0.005 0.000 0.949 33 R HN 0.115 nan 8.270 nan 0.000 0.471 34 R N -0.003 120.513 120.500 0.026 0.000 2.062 34 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 34 R C 2.345 178.675 176.300 0.050 0.000 1.125 34 R CA 0.820 56.941 56.100 0.035 0.000 0.966 34 R CB -0.422 29.902 30.300 0.041 0.000 0.861 34 R HN 0.104 nan 8.270 nan 0.000 0.433 35 R N 1.499 122.033 120.500 0.057 0.000 2.119 35 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 35 R C 2.171 178.503 176.300 0.053 0.000 1.146 35 R CA 1.958 58.096 56.100 0.064 0.000 0.962 35 R CB -0.171 30.167 30.300 0.064 0.000 0.863 35 R HN 0.276 nan 8.270 nan 0.000 0.442 36 Q N 0.155 119.980 119.800 0.041 0.000 2.482 36 Q HA -0.103 4.237 4.340 -0.000 0.000 0.209 36 Q C 1.233 177.253 176.000 0.033 0.000 0.961 36 Q CA 0.890 56.713 55.803 0.034 0.000 0.945 36 Q CB 0.235 28.988 28.738 0.025 0.000 1.012 36 Q HN 0.174 nan 8.270 nan 0.000 0.515 37 K N -1.232 119.192 120.400 0.039 0.000 2.373 37 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 37 K C 0.509 177.142 176.600 0.054 0.000 1.054 37 K CA 0.667 56.975 56.287 0.035 0.000 1.065 37 K CB 0.501 33.015 32.500 0.023 0.000 0.886 37 K HN 0.291 nan 8.250 nan 0.000 0.546 38 G N 2.267 111.114 108.800 0.078 0.000 2.137 38 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.237 38 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.237 38 G C -0.340 174.679 174.900 0.198 0.000 1.002 38 G CA -0.210 44.966 45.100 0.126 0.000 0.702 38 G HN 0.130 nan 8.290 nan 0.000 0.515 39 R N -1.088 119.503 120.500 0.152 0.000 2.643 39 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 39 R C 1.040 177.547 176.300 0.344 0.000 1.061 39 R CA -0.318 55.887 56.100 0.174 0.000 1.107 39 R CB 0.188 30.545 30.300 0.094 0.000 0.999 39 R HN 0.313 nan 8.270 nan 0.000 0.460 40 W N 1.202 122.506 121.300 0.006 0.000 2.737 40 W HA 0.122 4.782 4.660 0.000 0.000 0.262 40 W C 0.497 177.022 176.519 0.011 0.000 1.282 40 W CA 0.203 57.551 57.345 0.006 0.000 1.386 40 W CB 0.142 29.603 29.460 0.003 0.000 1.099 40 W HN 0.174 nan 8.180 nan 0.000 0.621 41 R N 1.065 121.703 120.500 0.230 0.000 2.407 41 R HA 0.238 4.578 4.340 -0.000 0.000 0.298 41 R C 0.887 177.253 176.300 0.110 0.000 1.166 41 R CA -0.310 55.876 56.100 0.143 0.000 1.006 41 R CB 0.769 31.137 30.300 0.114 0.000 1.145 41 R HN -0.003 nan 8.270 nan 0.000 0.538 42 L N 0.288 121.584 121.223 0.121 0.000 2.191 42 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 42 L C 1.184 178.130 176.870 0.127 0.000 1.103 42 L CA 1.416 56.332 54.840 0.126 0.000 0.769 42 L CB -0.087 42.075 42.059 0.172 0.000 0.908 42 L HN 0.424 nan 8.230 nan 0.000 0.438 43 T N -1.979 112.657 114.554 0.137 0.000 2.906 43 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 43 T C -2.417 172.343 174.700 0.100 0.000 1.075 43 T CA -1.626 60.556 62.100 0.135 0.000 1.005 43 T CB 1.762 70.761 68.868 0.217 0.000 1.136 43 T HN -0.262 nan 8.240 nan 0.000 0.498 44 P HA 0.280 nan 4.420 nan 0.000 0.271 44 P C -1.552 175.804 177.300 0.094 0.000 1.212 44 P CA -0.138 63.006 63.100 0.075 0.000 0.788 44 P CB 0.266 32.036 31.700 0.116 0.000 0.865 45 A N 1.218 124.090 122.820 0.086 0.000 2.271 45 A HA 0.628 4.948 4.320 -0.000 0.000 0.317 45 A C -0.751 176.896 177.584 0.106 0.000 1.245 45 A CA -0.306 51.784 52.037 0.088 0.000 0.857 45 A CB 0.424 19.467 19.000 0.071 0.000 1.175 45 A HN 0.306 nan 8.150 nan 0.000 0.512 46 V N 2.282 122.254 119.914 0.095 0.000 3.216 46 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 46 V C -0.540 175.594 176.094 0.067 0.000 1.286 46 V CA -0.933 61.423 62.300 0.092 0.000 1.048 46 V CB 2.544 34.428 31.823 0.101 0.000 1.081 46 V HN 1.212 nan 8.190 nan 0.000 0.442 47 R N 1.645 122.178 120.500 0.055 0.000 2.854 47 R HA 0.905 5.245 4.340 -0.000 0.000 0.271 47 R C -0.816 175.503 176.300 0.031 0.000 0.996 47 R CA -0.863 55.261 56.100 0.040 0.000 0.961 47 R CB 1.815 32.136 30.300 0.035 0.000 1.182 47 R HN 0.439 nan 8.270 nan 0.000 0.479 48 K N -0.224 120.190 120.400 0.024 0.000 1.884 48 K HA 0.868 5.188 4.320 -0.000 0.000 0.250 48 K C -0.138 176.469 176.600 0.013 0.000 1.009 48 K CA -0.498 55.799 56.287 0.018 0.000 0.925 48 K CB 0.269 32.779 32.500 0.017 0.000 1.839 48 K HN 0.841 nan 8.250 nan 0.000 0.735 49 R N 0.000 120.506 120.500 0.010 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