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 3oi3_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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 2.457 122.868 120.400 0.019 0.000 2.359 2 K HA -0.064 4.256 4.320 -0.000 0.000 0.256 2 K C -0.194 176.427 176.600 0.034 0.000 1.194 2 K CA 0.555 56.855 56.287 0.022 0.000 1.234 2 K CB -0.040 32.469 32.500 0.015 0.000 0.776 2 K HN 0.334 nan 8.250 nan 0.000 0.504 3 R N 0.813 121.342 120.500 0.048 0.000 2.602 3 R HA 0.174 4.514 4.340 -0.000 0.000 0.237 3 R C 1.625 177.984 176.300 0.099 0.000 1.219 3 R CA -0.196 55.946 56.100 0.070 0.000 1.121 3 R CB 0.044 30.395 30.300 0.084 0.000 1.408 3 R HN 0.711 nan 8.270 nan 0.000 0.559 4 T N -3.675 110.957 114.554 0.130 0.000 3.067 4 T HA 0.044 4.394 4.350 -0.000 0.000 0.261 4 T C 0.668 175.554 174.700 0.311 0.000 1.110 4 T CA 0.053 62.252 62.100 0.165 0.000 1.113 4 T CB 0.142 69.088 68.868 0.130 0.000 0.917 4 T HN 0.514 nan 8.240 nan 0.000 0.499 5 W N 2.637 123.945 121.300 0.012 0.000 2.311 5 W HA 0.380 5.040 4.660 0.000 0.000 0.317 5 W C -0.890 175.638 176.519 0.016 0.000 1.065 5 W CA -0.979 56.376 57.345 0.016 0.000 1.364 5 W CB 0.723 30.191 29.460 0.012 0.000 1.233 5 W HN 0.070 nan 8.180 nan 0.000 0.409 6 Q N 5.910 125.500 119.800 -0.350 0.000 2.965 6 Q HA 0.235 4.575 4.340 -0.000 0.000 0.288 6 Q C -2.183 173.434 176.000 -0.637 0.000 0.974 6 Q CA -1.707 53.870 55.803 -0.378 0.000 0.849 6 Q CB 0.699 29.340 28.738 -0.163 0.000 1.280 6 Q HN 0.352 nan 8.270 nan 0.000 0.441 7 P HA -0.046 nan 4.420 nan 0.000 0.260 7 P C -0.293 176.742 177.300 -0.442 0.000 1.172 7 P CA 0.568 63.110 63.100 -0.931 0.000 0.760 7 P CB 0.329 31.671 31.700 -0.595 0.000 0.773 8 N N 2.309 120.805 118.700 -0.339 0.000 2.571 8 N HA 0.145 4.885 4.740 -0.000 0.000 0.286 8 N C 0.782 176.238 175.510 -0.090 0.000 1.138 8 N CA -0.702 52.246 53.050 -0.170 0.000 0.859 8 N CB 0.796 39.196 38.487 -0.144 0.000 1.414 8 N HN 0.017 nan 8.380 nan 0.000 0.529 9 R N 1.610 122.081 120.500 -0.049 0.000 2.096 9 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 9 R C 2.136 178.441 176.300 0.007 0.000 1.139 9 R CA 1.603 57.704 56.100 0.002 0.000 0.952 9 R CB -0.162 30.142 30.300 0.007 0.000 0.854 9 R HN 0.566 nan 8.270 nan 0.000 0.436 10 R N 1.126 121.620 120.500 -0.011 0.000 2.080 10 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 10 R C 2.193 178.488 176.300 -0.009 0.000 1.137 10 R CA 2.020 58.116 56.100 -0.007 0.000 0.943 10 R CB -0.126 30.165 30.300 -0.015 0.000 0.846 10 R HN -0.060 nan 8.270 nan 0.000 0.431 11 K N 0.828 121.213 120.400 -0.025 0.000 2.044 11 K HA -0.212 4.107 4.320 -0.000 0.000 0.210 11 K C 2.073 178.664 176.600 -0.015 0.000 1.049 11 K CA 2.065 58.333 56.287 -0.033 0.000 0.927 11 K CB -0.364 32.106 32.500 -0.048 0.000 0.713 11 K HN 0.109 nan 8.250 nan 0.000 0.443 12 R N -0.546 119.977 120.500 0.039 0.000 2.091 12 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 12 R C 2.085 178.452 176.300 0.112 0.000 1.136 12 R CA 1.711 57.899 56.100 0.146 0.000 0.959 12 R CB -0.477 29.943 30.300 0.200 0.000 0.856 12 R HN 0.344 nan 8.270 nan 0.000 0.437 13 A N 0.133 122.997 122.820 0.072 0.000 1.930 13 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 13 A C 1.928 179.532 177.584 0.033 0.000 1.176 13 A CA 1.045 53.126 52.037 0.072 0.000 0.632 13 A CB -0.168 18.870 19.000 0.063 0.000 0.819 13 A HN 0.115 nan 8.150 nan 0.000 0.445 14 K N -0.519 119.881 120.400 -0.001 0.000 2.280 14 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 14 K C 1.700 178.260 176.600 -0.067 0.000 1.047 14 K CA 1.884 58.158 56.287 -0.023 0.000 0.942 14 K CB -0.377 32.105 32.500 -0.029 0.000 0.739 14 K HN 0.464 nan 8.250 nan 0.000 0.457 15 T N -1.422 113.048 114.554 -0.140 0.000 3.071 15 T HA 0.089 4.439 4.350 -0.000 0.000 0.239 15 T C 0.665 175.151 174.700 -0.356 0.000 0.997 15 T CA 0.257 62.169 62.100 -0.315 0.000 1.134 15 T CB 0.070 68.614 68.868 -0.540 0.000 0.928 15 T HN 0.197 nan 8.240 nan 0.000 0.453 16 H N 0.537 119.641 119.070 0.056 0.000 2.594 16 H HA 0.395 4.951 4.556 -0.000 0.000 0.279 16 H C 1.283 176.646 175.328 0.058 0.000 1.042 16 H CA -0.345 55.733 56.048 0.051 0.000 1.177 16 H CB -0.333 29.469 29.762 0.066 0.000 1.524 16 H HN 0.305 nan 8.280 nan 0.000 0.537 17 G N 0.396 109.266 108.800 0.117 0.000 2.670 17 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.233 17 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.233 17 G C 0.800 175.786 174.900 0.143 0.000 1.251 17 G CA -0.262 44.917 45.100 0.132 0.000 0.849 17 G HN 0.323 nan 8.290 nan 0.000 0.588 18 F N 1.189 121.169 119.950 0.050 0.000 2.075 18 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 18 F C 2.904 178.722 175.800 0.030 0.000 1.113 18 F CA 1.816 59.840 58.000 0.041 0.000 1.218 18 F CB 0.029 39.050 39.000 0.035 0.000 0.984 18 F HN 0.469 nan 8.300 nan 0.000 0.472 19 R N 0.489 121.192 120.500 0.339 0.000 2.083 19 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 19 R C 2.489 178.799 176.300 0.017 0.000 1.137 19 R CA 1.334 57.539 56.100 0.176 0.000 0.951 19 R CB -1.150 29.247 30.300 0.161 0.000 0.851 19 R HN 0.424 nan 8.270 nan 0.000 0.434 20 A N 1.710 124.543 122.820 0.022 0.000 1.903 20 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 20 A C 2.151 179.701 177.584 -0.058 0.000 1.191 20 A CA 1.531 53.560 52.037 -0.014 0.000 0.638 20 A CB -0.475 18.520 19.000 -0.008 0.000 0.823 20 A HN 0.201 nan 8.150 nan 0.000 0.451 21 R N -1.110 119.324 120.500 -0.109 0.000 2.073 21 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 21 R C 1.986 178.174 176.300 -0.186 0.000 1.134 21 R CA 1.504 57.511 56.100 -0.156 0.000 0.952 21 R CB -0.502 29.663 30.300 -0.226 0.000 0.850 21 R HN 0.529 nan 8.270 nan 0.000 0.433 22 M N 0.413 119.853 119.600 -0.265 0.000 2.630 22 M HA -0.040 4.440 4.480 -0.000 0.000 0.254 22 M C 1.798 178.045 176.300 -0.088 0.000 1.092 22 M CA 1.025 56.203 55.300 -0.204 0.000 1.087 22 M CB -0.352 32.108 32.600 -0.233 0.000 1.453 22 M HN 0.122 nan 8.290 nan 0.000 0.509 23 R N -0.337 120.125 120.500 -0.062 0.000 2.066 23 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 23 R C 1.313 177.595 176.300 -0.030 0.000 1.122 23 R CA 0.915 56.996 56.100 -0.031 0.000 0.974 23 R CB -0.519 29.770 30.300 -0.018 0.000 0.871 23 R HN 0.223 nan 8.270 nan 0.000 0.435 24 T N 2.927 117.460 114.554 -0.035 0.000 2.794 24 T HA 0.131 4.480 4.350 -0.000 0.000 0.296 24 T C -1.705 172.976 174.700 -0.032 0.000 0.949 24 T CA -2.171 59.912 62.100 -0.028 0.000 1.101 24 T CB 1.396 70.250 68.868 -0.023 0.000 0.905 24 T HN -0.023 nan 8.240 nan 0.000 0.516 25 P HA 0.021 nan 4.420 nan 0.000 0.222 25 P C 1.573 178.859 177.300 -0.022 0.000 1.147 25 P CA 0.904 63.991 63.100 -0.023 0.000 0.790 25 P CB -0.246 31.445 31.700 -0.015 0.000 0.780 26 G N 1.081 109.869 108.800 -0.019 0.000 2.545 26 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 26 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 26 G C 1.920 176.805 174.900 -0.026 0.000 1.218 26 G CA 1.182 46.272 45.100 -0.017 0.000 0.787 26 G HN 0.342 nan 8.290 nan 0.000 0.571 27 G N 0.353 109.133 108.800 -0.035 0.000 2.469 27 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 27 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 27 G C 1.942 176.795 174.900 -0.078 0.000 1.150 27 G CA 1.111 46.178 45.100 -0.054 0.000 0.763 27 G HN 0.463 nan 8.290 nan 0.000 0.561 28 R N 0.065 120.520 120.500 -0.075 0.000 2.096 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.240 28 R C 2.662 178.929 176.300 -0.054 0.000 1.139 28 R CA 1.452 57.505 56.100 -0.079 0.000 0.952 28 R CB -0.223 30.045 30.300 -0.053 0.000 0.854 28 R HN 0.213 nan 8.270 nan 0.000 0.436 29 K N 0.387 120.766 120.400 -0.035 0.000 2.147 29 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 29 K C 2.129 178.717 176.600 -0.020 0.000 1.049 29 K CA 1.055 57.329 56.287 -0.021 0.000 0.936 29 K CB -0.159 32.333 32.500 -0.015 0.000 0.722 29 K HN 0.066 nan 8.250 nan 0.000 0.446 30 V N 2.275 122.173 119.914 -0.026 0.000 2.219 30 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 30 V C 2.509 178.592 176.094 -0.018 0.000 1.053 30 V CA 1.739 64.027 62.300 -0.019 0.000 1.009 30 V CB -0.676 31.135 31.823 -0.019 0.000 0.636 30 V HN 0.233 nan 8.190 nan 0.000 0.445 31 L N -0.393 120.806 121.223 -0.041 0.000 1.997 31 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 31 L C 2.710 179.581 176.870 0.001 0.000 1.074 31 L CA 2.186 57.008 54.840 -0.030 0.000 0.763 31 L CB -0.775 41.228 42.059 -0.093 0.000 0.890 31 L HN 0.338 nan 8.230 nan 0.000 0.434 32 K N -0.029 120.366 120.400 -0.007 0.000 2.077 32 K HA -0.262 4.058 4.320 -0.000 0.000 0.213 32 K C 2.300 178.908 176.600 0.013 0.000 1.051 32 K CA 1.878 58.168 56.287 0.006 0.000 0.929 32 K CB -0.057 32.442 32.500 -0.001 0.000 0.715 32 K HN 0.284 nan 8.250 nan 0.000 0.451 33 R N -0.186 120.318 120.500 0.007 0.000 2.057 33 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 33 R C 2.472 178.783 176.300 0.017 0.000 1.136 33 R CA 1.384 57.490 56.100 0.009 0.000 0.952 33 R CB -0.175 30.126 30.300 0.002 0.000 0.848 33 R HN 0.190 nan 8.270 nan 0.000 0.430 34 R N 0.253 120.765 120.500 0.021 0.000 2.105 34 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 34 R C 2.355 178.685 176.300 0.050 0.000 1.135 34 R CA 1.181 57.301 56.100 0.033 0.000 0.967 34 R CB -0.308 30.015 30.300 0.038 0.000 0.861 34 R HN 0.204 nan 8.270 nan 0.000 0.442 35 R N 0.880 121.412 120.500 0.053 0.000 2.083 35 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 35 R C 2.430 178.762 176.300 0.052 0.000 1.137 35 R CA 1.766 57.903 56.100 0.062 0.000 0.951 35 R CB -0.242 30.093 30.300 0.058 0.000 0.851 35 R HN 0.345 nan 8.270 nan 0.000 0.434 36 Q N 0.844 120.667 119.800 0.038 0.000 2.369 36 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 36 Q C 1.561 177.580 176.000 0.031 0.000 0.963 36 Q CA 1.238 57.060 55.803 0.031 0.000 0.894 36 Q CB 0.160 28.911 28.738 0.022 0.000 0.965 36 Q HN 0.121 nan 8.270 nan 0.000 0.475 37 K N -0.515 119.905 120.400 0.032 0.000 2.404 37 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 37 K C 0.472 177.099 176.600 0.045 0.000 1.023 37 K CA 0.649 56.952 56.287 0.026 0.000 1.094 37 K CB 0.041 32.549 32.500 0.013 0.000 0.841 37 K HN 0.379 nan 8.250 nan 0.000 0.523 38 G N 2.579 111.421 108.800 0.071 0.000 2.273 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 38 G C -0.349 174.654 174.900 0.170 0.000 1.047 38 G CA 0.033 45.206 45.100 0.122 0.000 0.869 38 G HN 0.209 nan 8.290 nan 0.000 0.502 39 R N -1.289 119.286 120.500 0.124 0.000 2.623 39 R HA 0.101 4.441 4.340 -0.000 0.000 0.271 39 R C 1.264 177.742 176.300 0.296 0.000 1.043 39 R CA -0.203 55.971 56.100 0.124 0.000 1.083 39 R CB 0.223 30.569 30.300 0.077 0.000 0.974 39 R HN 0.370 nan 8.270 nan 0.000 0.436 40 W N 1.851 123.158 121.300 0.011 0.000 2.409 40 W HA -0.034 4.626 4.660 -0.000 0.000 0.299 40 W C 0.536 177.068 176.519 0.021 0.000 1.203 40 W CA 0.565 57.918 57.345 0.014 0.000 1.298 40 W CB -0.192 29.273 29.460 0.009 0.000 1.127 40 W HN 0.239 nan 8.180 nan 0.000 0.528 41 R N 0.784 121.437 120.500 0.256 0.000 2.265 41 R HA 0.249 4.589 4.340 -0.000 0.000 0.328 41 R C 1.133 177.512 176.300 0.131 0.000 0.969 41 R CA -0.124 56.074 56.100 0.163 0.000 0.832 41 R CB 0.778 31.158 30.300 0.133 0.000 1.139 41 R HN -0.045 nan 8.270 nan 0.000 0.457 42 L N 0.346 121.652 121.223 0.139 0.000 2.291 42 L HA 0.032 4.372 4.340 -0.000 0.000 0.214 42 L C 0.434 177.376 176.870 0.121 0.000 1.120 42 L CA 1.098 56.016 54.840 0.131 0.000 0.799 42 L CB 0.018 42.182 42.059 0.175 0.000 0.925 42 L HN 0.511 nan 8.230 nan 0.000 0.446 43 T N -0.913 113.726 114.554 0.142 0.000 2.900 43 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 43 T C -2.455 172.315 174.700 0.116 0.000 1.044 43 T CA -1.168 61.016 62.100 0.141 0.000 0.995 43 T CB 2.205 71.200 68.868 0.211 0.000 1.072 43 T HN -0.244 nan 8.240 nan 0.000 0.473 44 P HA 0.201 nan 4.420 nan 0.000 0.258 44 P C -1.064 176.304 177.300 0.114 0.000 1.172 44 P CA -0.106 63.048 63.100 0.091 0.000 0.762 44 P CB 0.141 31.909 31.700 0.113 0.000 0.764 45 A N 3.611 126.489 122.820 0.096 0.000 2.450 45 A HA 0.477 4.796 4.320 -0.000 0.000 0.255 45 A C -0.182 177.463 177.584 0.101 0.000 1.096 45 A CA 0.078 52.171 52.037 0.093 0.000 0.778 45 A CB 0.147 19.196 19.000 0.081 0.000 1.031 45 A HN 0.400 nan 8.150 nan 0.000 0.494 46 V N 3.670 123.639 119.914 0.092 0.000 2.969 46 V HA 0.673 4.793 4.120 -0.000 0.000 0.304 46 V C -0.352 175.779 176.094 0.062 0.000 1.192 46 V CA -0.772 61.579 62.300 0.085 0.000 0.962 46 V CB 2.223 34.104 31.823 0.096 0.000 1.045 46 V HN 1.198 nan 8.190 nan 0.000 0.428 47 R N 2.824 123.354 120.500 0.049 0.000 2.799 47 R HA 0.947 5.287 4.340 -0.000 0.000 0.270 47 R C -1.700 174.616 176.300 0.027 0.000 1.010 47 R CA -1.172 54.949 56.100 0.034 0.000 0.916 47 R CB 2.631 32.948 30.300 0.029 0.000 1.228 47 R HN 0.530 nan 8.270 nan 0.000 0.469 48 K N -0.621 119.790 120.400 0.019 0.000 2.562 48 K HA 0.863 5.183 4.320 -0.000 0.000 0.267 48 K C -1.127 175.479 176.600 0.009 0.000 0.938 48 K CA -0.702 55.593 56.287 0.013 0.000 0.840 48 K CB 1.982 34.489 32.500 0.012 0.000 1.390 48 K HN 1.059 nan 8.250 nan 0.000 0.428 49 R N 0.000 120.504 120.500 0.007 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