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 2wdn_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 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 1.888 122.291 120.400 0.005 0.000 2.473 2 K HA 0.185 4.505 4.320 -0.000 0.000 0.277 2 K C -0.505 176.104 176.600 0.015 0.000 1.052 2 K CA 0.436 56.725 56.287 0.002 0.000 1.114 2 K CB 0.073 32.569 32.500 -0.005 0.000 0.869 2 K HN 0.320 nan 8.250 nan 0.000 0.481 3 R N 0.900 121.415 120.500 0.026 0.000 2.643 3 R HA 0.138 4.478 4.340 -0.000 0.000 0.272 3 R C 1.503 177.844 176.300 0.068 0.000 0.995 3 R CA -0.269 55.862 56.100 0.052 0.000 1.032 3 R CB 0.765 31.109 30.300 0.074 0.000 1.126 3 R HN 0.850 nan 8.270 nan 0.000 0.505 4 T N -1.159 113.452 114.554 0.094 0.000 2.802 4 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 4 T C 0.528 175.348 174.700 0.200 0.000 1.062 4 T CA 0.828 63.001 62.100 0.122 0.000 1.133 4 T CB 0.025 68.968 68.868 0.125 0.000 0.852 4 T HN 0.595 nan 8.240 nan 0.000 0.485 5 W N 2.286 123.594 121.300 0.013 0.000 2.311 5 W HA 0.416 5.076 4.660 0.000 0.000 0.317 5 W C -1.090 175.438 176.519 0.015 0.000 1.065 5 W CA -1.013 56.342 57.345 0.016 0.000 1.364 5 W CB 0.662 30.131 29.460 0.014 0.000 1.233 5 W HN 0.147 nan 8.180 nan 0.000 0.409 6 Q N 7.680 127.082 119.800 -0.663 0.000 2.571 6 Q HA 0.211 4.551 4.340 -0.000 0.000 0.243 6 Q C -1.939 173.508 176.000 -0.921 0.000 1.055 6 Q CA -1.759 53.670 55.803 -0.622 0.000 0.815 6 Q CB 0.921 29.476 28.738 -0.305 0.000 1.151 6 Q HN 0.385 nan 8.270 nan 0.000 0.519 7 P HA -0.102 nan 4.420 nan 0.000 0.261 7 P C -0.426 176.654 177.300 -0.367 0.000 1.165 7 P CA 0.482 63.107 63.100 -0.792 0.000 0.759 7 P CB 0.648 32.179 31.700 -0.281 0.000 0.772 8 N N 2.475 121.033 118.700 -0.237 0.000 2.616 8 N HA 0.107 4.847 4.740 -0.000 0.000 0.281 8 N C 0.890 176.388 175.510 -0.019 0.000 1.145 8 N CA -0.659 52.325 53.050 -0.110 0.000 0.919 8 N CB 1.081 39.496 38.487 -0.121 0.000 1.509 8 N HN 0.116 nan 8.380 nan 0.000 0.537 9 R N 1.645 122.152 120.500 0.012 0.000 2.094 9 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 9 R C 2.125 178.448 176.300 0.039 0.000 1.137 9 R CA 1.676 57.803 56.100 0.045 0.000 0.943 9 R CB -0.137 30.186 30.300 0.039 0.000 0.850 9 R HN 0.575 nan 8.270 nan 0.000 0.433 10 R N 1.136 121.645 120.500 0.015 0.000 2.080 10 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 10 R C 2.216 178.520 176.300 0.007 0.000 1.137 10 R CA 2.136 58.242 56.100 0.011 0.000 0.943 10 R CB -0.146 30.153 30.300 -0.002 0.000 0.846 10 R HN -0.071 nan 8.270 nan 0.000 0.431 11 K N 0.810 121.205 120.400 -0.007 0.000 2.020 11 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 11 K C 2.102 178.698 176.600 -0.006 0.000 1.050 11 K CA 2.158 58.432 56.287 -0.020 0.000 0.929 11 K CB -0.412 32.066 32.500 -0.037 0.000 0.714 11 K HN 0.139 nan 8.250 nan 0.000 0.443 12 R N -0.492 120.043 120.500 0.058 0.000 2.119 12 R HA -0.182 4.158 4.340 -0.000 0.000 0.246 12 R C 2.034 178.400 176.300 0.109 0.000 1.146 12 R CA 1.876 58.066 56.100 0.150 0.000 0.962 12 R CB -0.477 29.960 30.300 0.228 0.000 0.863 12 R HN 0.368 nan 8.270 nan 0.000 0.442 13 A N 0.099 122.965 122.820 0.076 0.000 1.903 13 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 13 A C 1.985 179.590 177.584 0.034 0.000 1.185 13 A CA 1.096 53.177 52.037 0.074 0.000 0.628 13 A CB -0.234 18.808 19.000 0.070 0.000 0.830 13 A HN 0.199 nan 8.150 nan 0.000 0.446 14 K N -0.390 120.013 120.400 0.005 0.000 2.211 14 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 14 K C 1.795 178.364 176.600 -0.052 0.000 1.047 14 K CA 2.102 58.380 56.287 -0.015 0.000 0.935 14 K CB -0.335 32.153 32.500 -0.021 0.000 0.728 14 K HN 0.488 nan 8.250 nan 0.000 0.452 15 T N -1.082 113.403 114.554 -0.114 0.000 2.988 15 T HA 0.059 4.409 4.350 -0.000 0.000 0.240 15 T C 0.560 175.086 174.700 -0.290 0.000 1.014 15 T CA 0.601 62.540 62.100 -0.267 0.000 1.155 15 T CB -0.020 68.560 68.868 -0.480 0.000 0.872 15 T HN 0.231 nan 8.240 nan 0.000 0.440 16 H N 0.720 119.823 119.070 0.055 0.000 2.469 16 H HA 0.439 4.995 4.556 -0.000 0.000 0.286 16 H C 1.080 176.445 175.328 0.063 0.000 1.106 16 H CA -0.488 55.591 56.048 0.051 0.000 1.055 16 H CB -0.428 29.370 29.762 0.059 0.000 1.618 16 H HN 0.291 nan 8.280 nan 0.000 0.559 17 G N -0.130 108.745 108.800 0.124 0.000 2.684 17 G HA2 0.032 3.992 3.960 -0.000 0.000 0.255 17 G HA3 0.032 3.992 3.960 -0.000 0.000 0.255 17 G C 0.628 175.620 174.900 0.154 0.000 1.219 17 G CA -0.407 44.776 45.100 0.138 0.000 0.901 17 G HN 0.298 nan 8.290 nan 0.000 0.548 18 F N 0.078 120.057 119.950 0.048 0.000 2.149 18 F HA 0.045 4.572 4.527 -0.000 0.000 0.294 18 F C 2.894 178.713 175.800 0.031 0.000 1.095 18 F CA 1.289 59.313 58.000 0.040 0.000 1.276 18 F CB 0.027 39.047 39.000 0.034 0.000 1.023 18 F HN 0.381 nan 8.300 nan 0.000 0.480 19 R N 0.456 121.070 120.500 0.190 0.000 2.105 19 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 19 R C 2.424 178.696 176.300 -0.047 0.000 1.135 19 R CA 1.252 57.391 56.100 0.065 0.000 0.967 19 R CB -0.978 29.389 30.300 0.113 0.000 0.861 19 R HN 0.422 nan 8.270 nan 0.000 0.442 20 A N 1.461 124.271 122.820 -0.016 0.000 1.883 20 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 20 A C 2.082 179.623 177.584 -0.071 0.000 1.186 20 A CA 1.191 53.210 52.037 -0.030 0.000 0.624 20 A CB -0.301 18.697 19.000 -0.004 0.000 0.822 20 A HN 0.116 nan 8.150 nan 0.000 0.444 21 R N -0.912 119.520 120.500 -0.113 0.000 2.083 21 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 21 R C 2.107 178.291 176.300 -0.193 0.000 1.137 21 R CA 1.491 57.504 56.100 -0.144 0.000 0.951 21 R CB -0.822 29.363 30.300 -0.192 0.000 0.851 21 R HN 0.492 nan 8.270 nan 0.000 0.434 22 M N 0.640 120.055 119.600 -0.308 0.000 2.144 22 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 22 M C 2.108 178.333 176.300 -0.125 0.000 1.067 22 M CA 1.539 56.686 55.300 -0.254 0.000 1.095 22 M CB -0.858 31.558 32.600 -0.308 0.000 1.365 22 M HN 0.129 nan 8.290 nan 0.000 0.406 23 R N -0.793 119.652 120.500 -0.091 0.000 2.081 23 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 23 R C 1.178 177.452 176.300 -0.043 0.000 1.131 23 R CA 1.152 57.221 56.100 -0.052 0.000 0.960 23 R CB -0.602 29.676 30.300 -0.036 0.000 0.856 23 R HN 0.290 nan 8.270 nan 0.000 0.436 24 T N 2.219 116.745 114.554 -0.046 0.000 2.771 24 T HA 0.155 4.505 4.350 -0.000 0.000 0.291 24 T C -1.708 172.971 174.700 -0.035 0.000 0.954 24 T CA -2.479 59.601 62.100 -0.033 0.000 1.045 24 T CB 1.392 70.245 68.868 -0.025 0.000 0.917 24 T HN -0.025 nan 8.240 nan 0.000 0.484 25 P HA -0.057 nan 4.420 nan 0.000 0.220 25 P C 1.426 178.714 177.300 -0.021 0.000 1.144 25 P CA 1.113 64.199 63.100 -0.023 0.000 0.800 25 P CB -0.094 31.596 31.700 -0.015 0.000 0.772 26 G N 0.185 108.974 108.800 -0.018 0.000 2.396 26 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 26 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 26 G C 1.868 176.758 174.900 -0.018 0.000 1.166 26 G CA 0.736 45.828 45.100 -0.014 0.000 0.793 26 G HN 0.372 nan 8.290 nan 0.000 0.533 27 G N 0.325 109.109 108.800 -0.027 0.000 2.422 27 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 27 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 27 G C 1.879 176.744 174.900 -0.059 0.000 1.140 27 G CA 0.490 45.568 45.100 -0.037 0.000 0.775 27 G HN 0.378 nan 8.290 nan 0.000 0.545 28 R N 0.085 120.547 120.500 -0.063 0.000 2.091 28 R HA -0.041 4.299 4.340 -0.000 0.000 0.238 28 R C 2.418 178.694 176.300 -0.040 0.000 1.136 28 R CA 1.407 57.465 56.100 -0.069 0.000 0.959 28 R CB -0.202 30.065 30.300 -0.054 0.000 0.856 28 R HN 0.273 nan 8.270 nan 0.000 0.437 29 K N 0.589 120.973 120.400 -0.025 0.000 2.439 29 K HA -0.030 4.290 4.320 -0.000 0.000 0.197 29 K C 1.722 178.317 176.600 -0.008 0.000 1.041 29 K CA 0.297 56.577 56.287 -0.013 0.000 0.970 29 K CB 0.303 32.798 32.500 -0.009 0.000 0.773 29 K HN -0.019 nan 8.250 nan 0.000 0.479 30 V N 1.048 120.955 119.914 -0.013 0.000 2.273 30 V HA -0.204 3.916 4.120 -0.000 0.000 0.242 30 V C 2.065 178.161 176.094 0.004 0.000 1.035 30 V CA 1.409 63.706 62.300 -0.004 0.000 1.013 30 V CB -0.193 31.628 31.823 -0.004 0.000 0.652 30 V HN 0.310 nan 8.190 nan 0.000 0.452 31 L N 0.020 121.240 121.223 -0.005 0.000 2.079 31 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 31 L C 2.518 179.406 176.870 0.030 0.000 1.081 31 L CA 2.049 56.901 54.840 0.020 0.000 0.752 31 L CB -0.653 41.401 42.059 -0.008 0.000 0.896 31 L HN 0.346 nan 8.230 nan 0.000 0.433 32 K N 0.431 120.839 120.400 0.013 0.000 2.001 32 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 32 K C 2.316 178.929 176.600 0.022 0.000 1.050 32 K CA 1.644 57.942 56.287 0.018 0.000 0.934 32 K CB -0.074 32.431 32.500 0.008 0.000 0.718 32 K HN 0.140 nan 8.250 nan 0.000 0.443 33 R N 0.110 120.619 120.500 0.016 0.000 2.083 33 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 33 R C 2.576 178.890 176.300 0.023 0.000 1.137 33 R CA 1.741 57.850 56.100 0.016 0.000 0.951 33 R CB -0.245 30.060 30.300 0.008 0.000 0.851 33 R HN 0.259 nan 8.270 nan 0.000 0.434 34 R N 0.324 120.842 120.500 0.029 0.000 2.082 34 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 34 R C 2.369 178.702 176.300 0.055 0.000 1.136 34 R CA 1.363 57.487 56.100 0.040 0.000 0.935 34 R CB -0.518 29.813 30.300 0.051 0.000 0.842 34 R HN 0.254 nan 8.270 nan 0.000 0.430 35 R N 0.534 121.071 120.500 0.062 0.000 2.112 35 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 35 R C 2.510 178.843 176.300 0.055 0.000 1.137 35 R CA 1.586 57.726 56.100 0.067 0.000 0.944 35 R CB -0.332 30.006 30.300 0.064 0.000 0.857 35 R HN 0.288 nan 8.270 nan 0.000 0.435 36 Q N 1.123 120.949 119.800 0.042 0.000 1.967 36 Q HA -0.259 4.081 4.340 -0.000 0.000 0.210 36 Q C 2.007 178.028 176.000 0.036 0.000 1.005 36 Q CA 1.913 57.736 55.803 0.034 0.000 0.862 36 Q CB -0.384 28.369 28.738 0.025 0.000 0.939 36 Q HN 0.248 nan 8.270 nan 0.000 0.417 37 K N -1.448 118.971 120.400 0.032 0.000 2.015 37 K HA -0.220 4.100 4.320 -0.000 0.000 0.216 37 K C 1.054 177.681 176.600 0.045 0.000 1.052 37 K CA 2.100 58.404 56.287 0.028 0.000 0.937 37 K CB -0.255 32.255 32.500 0.017 0.000 0.719 37 K HN 0.502 nan 8.250 nan 0.000 0.446 38 G N -0.475 108.366 108.800 0.068 0.000 2.559 38 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.202 38 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.202 38 G C -0.704 174.303 174.900 0.179 0.000 0.992 38 G CA -0.438 44.731 45.100 0.116 0.000 0.764 38 G HN 0.097 nan 8.290 nan 0.000 0.525 39 R N -0.191 120.379 120.500 0.115 0.000 2.505 39 R HA -0.040 4.300 4.340 -0.000 0.000 0.274 39 R C 0.931 177.408 176.300 0.294 0.000 0.955 39 R CA 0.175 56.348 56.100 0.121 0.000 1.109 39 R CB 0.088 30.432 30.300 0.073 0.000 0.890 39 R HN 0.382 nan 8.270 nan 0.000 0.415 40 W N 1.734 123.035 121.300 0.002 0.000 2.576 40 W HA 0.085 4.745 4.660 -0.000 0.000 0.270 40 W C 0.845 177.367 176.519 0.005 0.000 1.255 40 W CA 0.216 57.562 57.345 0.002 0.000 1.314 40 W CB -0.050 29.409 29.460 -0.003 0.000 1.101 40 W HN 0.296 nan 8.180 nan 0.000 0.595 41 R N 0.432 121.067 120.500 0.224 0.000 2.534 41 R HA 0.318 4.658 4.340 -0.000 0.000 0.301 41 R C 0.929 177.295 176.300 0.110 0.000 0.961 41 R CA -0.269 55.914 56.100 0.139 0.000 0.871 41 R CB 1.542 31.904 30.300 0.105 0.000 1.170 41 R HN -0.095 nan 8.270 nan 0.000 0.446 42 L N 0.438 121.732 121.223 0.118 0.000 2.221 42 L HA 0.204 4.544 4.340 -0.000 0.000 0.202 42 L C 0.600 177.542 176.870 0.121 0.000 1.074 42 L CA 0.665 55.579 54.840 0.123 0.000 0.795 42 L CB 0.244 42.407 42.059 0.173 0.000 0.960 42 L HN 0.513 nan 8.230 nan 0.000 0.458 43 T N 0.550 115.193 114.554 0.148 0.000 2.902 43 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 43 T C -2.401 172.359 174.700 0.100 0.000 1.009 43 T CA -1.208 60.980 62.100 0.148 0.000 1.051 43 T CB 1.852 70.852 68.868 0.220 0.000 0.999 43 T HN -0.170 nan 8.240 nan 0.000 0.474 44 P HA 0.239 nan 4.420 nan 0.000 0.261 44 P C -1.049 176.298 177.300 0.078 0.000 1.203 44 P CA -0.183 62.946 63.100 0.049 0.000 0.767 44 P CB 0.175 31.897 31.700 0.037 0.000 0.785 45 A N 3.652 126.510 122.820 0.062 0.000 2.425 45 A HA 0.515 4.835 4.320 -0.000 0.000 0.249 45 A C -0.032 177.593 177.584 0.068 0.000 1.084 45 A CA 0.200 52.276 52.037 0.065 0.000 0.781 45 A CB 0.216 19.250 19.000 0.057 0.000 1.019 45 A HN 0.407 nan 8.150 nan 0.000 0.490 46 V N 1.707 121.662 119.914 0.068 0.000 3.264 46 V HA 0.714 4.834 4.120 -0.000 0.000 0.294 46 V C -0.901 175.226 176.094 0.055 0.000 1.429 46 V CA -0.869 61.473 62.300 0.070 0.000 1.053 46 V CB 2.549 34.426 31.823 0.090 0.000 1.128 46 V HN 1.346 nan 8.190 nan 0.000 0.452 47 R N 1.036 121.566 120.500 0.050 0.000 2.739 47 R HA 0.849 5.189 4.340 -0.000 0.000 0.271 47 R C -1.419 174.902 176.300 0.035 0.000 1.010 47 R CA -0.962 55.160 56.100 0.037 0.000 0.897 47 R CB 1.313 31.631 30.300 0.029 0.000 1.236 47 R HN 0.384 nan 8.270 nan 0.000 0.466 48 K N 0.145 120.562 120.400 0.027 0.000 2.280 48 K HA 0.981 5.301 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 -0.502 55.800 56.287 0.024 0.000 0.882 48 K CB 1.438 33.951 32.500 0.022 0.000 1.194 48 K HN 0.974 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