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 2qox_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.170 122.579 120.400 0.015 0.000 2.561 2 K HA 0.008 4.328 4.320 0.000 0.000 0.280 2 K C -0.503 176.114 176.600 0.028 0.000 0.975 2 K CA 0.446 56.744 56.287 0.019 0.000 1.024 2 K CB 0.568 33.080 32.500 0.019 0.000 0.883 2 K HN 0.306 nan 8.250 nan 0.000 0.496 3 R N 1.514 122.035 120.500 0.037 0.000 2.549 3 R HA 0.116 4.456 4.340 0.000 0.000 0.267 3 R C -0.290 176.057 176.300 0.079 0.000 1.045 3 R CA -0.235 55.899 56.100 0.056 0.000 1.115 3 R CB 1.549 31.888 30.300 0.065 0.000 1.121 3 R HN 0.765 nan 8.270 nan 0.000 0.543 4 T N 2.250 116.860 114.554 0.094 0.000 3.629 4 T HA 0.381 4.731 4.350 0.000 0.000 0.317 4 T C -0.681 174.136 174.700 0.194 0.000 1.690 4 T CA -0.118 62.041 62.100 0.099 0.000 1.276 4 T CB -1.077 67.818 68.868 0.046 0.000 1.205 4 T HN 0.441 nan 8.240 nan 0.000 0.824 5 F N 3.176 123.127 119.950 0.002 0.000 3.818 5 F HA 0.156 4.683 4.527 0.000 0.000 0.399 5 F C -1.207 174.594 175.800 0.002 0.000 0.970 5 F CA -1.002 56.998 58.000 0.000 0.000 1.634 5 F CB 0.749 39.747 39.000 -0.004 0.000 2.295 5 F HN 0.190 nan 8.300 nan 0.000 0.852 6 Q N 6.232 126.178 119.800 0.244 0.000 2.509 6 Q HA 0.315 4.655 4.340 0.000 0.000 0.236 6 Q C -2.063 173.962 176.000 0.043 0.000 1.073 6 Q CA -1.605 54.228 55.803 0.051 0.000 0.867 6 Q CB 1.045 29.817 28.738 0.057 0.000 1.181 6 Q HN 0.397 nan 8.270 nan 0.000 0.526 7 P HA 0.016 nan 4.420 nan 0.000 0.269 7 P C -0.374 176.924 177.300 -0.003 0.000 1.211 7 P CA 0.096 63.145 63.100 -0.085 0.000 0.781 7 P CB 0.813 32.356 31.700 -0.261 0.000 0.877 8 S N 0.953 116.674 115.700 0.035 0.000 2.305 8 S HA 0.056 4.526 4.470 0.000 0.000 0.208 8 S C 0.395 175.026 174.600 0.051 0.000 0.797 8 S CA -0.272 57.949 58.200 0.036 0.000 1.007 8 S CB -0.122 63.107 63.200 0.047 0.000 1.334 8 S HN 0.318 nan 8.310 nan 0.000 0.380 9 V N 6.157 126.092 119.914 0.036 0.000 2.242 9 V HA -0.248 3.872 4.120 0.000 0.000 0.257 9 V C 2.056 178.182 176.094 0.053 0.000 1.073 9 V CA 2.995 65.320 62.300 0.042 0.000 1.058 9 V CB -0.849 30.990 31.823 0.027 0.000 0.664 9 V HN 0.873 nan 8.190 nan 0.000 0.451 10 L N -0.226 121.024 121.223 0.044 0.000 1.963 10 L HA -0.302 4.038 4.340 0.000 0.000 0.220 10 L C 2.728 179.633 176.870 0.058 0.000 1.076 10 L CA 2.847 57.713 54.840 0.044 0.000 0.772 10 L CB -0.583 41.496 42.059 0.033 0.000 0.892 10 L HN 0.384 nan 8.230 nan 0.000 0.435 11 K N -0.720 119.718 120.400 0.064 0.000 1.987 11 K HA -0.312 4.008 4.320 0.000 0.000 0.216 11 K C 2.172 178.845 176.600 0.122 0.000 1.051 11 K CA 2.174 58.508 56.287 0.080 0.000 0.942 11 K CB -0.509 32.043 32.500 0.086 0.000 0.722 11 K HN 0.279 nan 8.250 nan 0.000 0.444 12 R N 1.389 121.973 120.500 0.141 0.000 2.198 12 R HA -0.233 4.107 4.340 0.000 0.000 0.258 12 R C 1.481 177.897 176.300 0.194 0.000 1.173 12 R CA 2.119 58.326 56.100 0.178 0.000 0.991 12 R CB -0.242 30.135 30.300 0.129 0.000 0.879 12 R HN 0.374 nan 8.270 nan 0.000 0.460 13 N N -0.246 118.532 118.700 0.130 0.000 2.202 13 N HA -0.121 4.619 4.740 0.000 0.000 0.191 13 N C 1.580 177.146 175.510 0.093 0.000 1.054 13 N CA 0.944 54.061 53.050 0.112 0.000 0.877 13 N CB -0.208 38.327 38.487 0.081 0.000 1.057 13 N HN 0.268 nan 8.380 nan 0.000 0.456 14 R N 1.038 121.573 120.500 0.060 0.000 2.276 14 R HA -0.053 4.287 4.340 0.000 0.000 0.243 14 R C 1.609 177.897 176.300 -0.021 0.000 1.161 14 R CA 1.435 57.550 56.100 0.025 0.000 1.007 14 R CB -0.411 29.900 30.300 0.018 0.000 0.867 14 R HN 0.104 nan 8.270 nan 0.000 0.472 15 S N -0.062 115.628 115.700 -0.018 0.000 2.421 15 S HA 0.006 4.476 4.470 0.000 0.000 0.224 15 S C 0.127 174.404 174.600 -0.538 0.000 1.035 15 S CA 0.668 58.736 58.200 -0.219 0.000 0.953 15 S CB 0.147 63.295 63.200 -0.087 0.000 0.810 15 S HN 0.598 nan 8.310 nan 0.000 0.497 16 H N -0.081 118.999 119.070 0.018 0.000 2.907 16 H HA 0.465 5.021 4.556 0.000 0.000 0.233 16 H C 0.355 175.702 175.328 0.031 0.000 1.285 16 H CA -0.462 55.594 56.048 0.013 0.000 0.981 16 H CB -0.081 29.688 29.762 0.012 0.000 2.255 16 H HN 0.266 nan 8.280 nan 0.000 0.601 17 G N -0.872 107.992 108.800 0.108 0.000 2.451 17 G HA2 0.243 4.203 3.960 0.000 0.000 0.303 17 G HA3 0.243 4.203 3.960 0.000 0.000 0.303 17 G C 0.565 175.539 174.900 0.122 0.000 1.166 17 G CA -0.616 44.560 45.100 0.126 0.000 0.884 17 G HN 0.297 nan 8.290 nan 0.000 0.514 18 F N 1.071 121.039 119.950 0.029 0.000 2.021 18 F HA -0.262 4.265 4.527 0.000 0.000 0.297 18 F C 3.034 178.841 175.800 0.012 0.000 1.152 18 F CA 2.399 60.411 58.000 0.020 0.000 1.201 18 F CB 0.000 39.011 39.000 0.017 0.000 0.951 18 F HN 0.461 nan 8.300 nan 0.000 0.504 19 R N 0.448 121.102 120.500 0.256 0.000 2.159 19 R HA -0.298 4.042 4.340 0.000 0.000 0.249 19 R C 2.310 178.596 176.300 -0.024 0.000 1.136 19 R CA 1.652 57.820 56.100 0.114 0.000 0.951 19 R CB -1.493 28.886 30.300 0.131 0.000 0.876 19 R HN 0.511 nan 8.270 nan 0.000 0.440 20 A N 1.508 124.321 122.820 -0.012 0.000 1.849 20 A HA -0.202 4.118 4.320 0.000 0.000 0.217 20 A C 2.020 179.548 177.584 -0.093 0.000 1.202 20 A CA 1.463 53.473 52.037 -0.046 0.000 0.629 20 A CB -0.564 18.413 19.000 -0.039 0.000 0.834 20 A HN 0.259 nan 8.150 nan 0.000 0.447 21 R N -1.218 119.210 120.500 -0.120 0.000 2.526 21 R HA 0.107 4.447 4.340 0.000 0.000 0.223 21 R C 0.462 176.605 176.300 -0.263 0.000 1.250 21 R CA 0.283 56.289 56.100 -0.157 0.000 1.227 21 R CB -0.112 30.111 30.300 -0.127 0.000 1.109 21 R HN 0.421 nan 8.270 nan 0.000 0.499 22 M N -2.168 117.285 119.600 -0.245 0.000 2.204 22 M HA 0.199 4.679 4.480 0.000 0.000 0.407 22 M C 0.290 176.514 176.300 -0.127 0.000 0.920 22 M CA 0.227 55.365 55.300 -0.269 0.000 1.037 22 M CB 1.292 33.627 32.600 -0.442 0.000 2.010 22 M HN 0.165 nan 8.290 nan 0.000 0.674 23 A N 0.272 123.037 122.820 -0.091 0.000 2.390 23 A HA 0.350 4.670 4.320 0.000 0.000 0.232 23 A C 0.896 178.451 177.584 -0.048 0.000 1.233 23 A CA 0.712 52.718 52.037 -0.052 0.000 0.907 23 A CB -0.105 18.874 19.000 -0.036 0.000 0.967 23 A HN 0.385 nan 8.150 nan 0.000 0.512 24 T N -4.321 110.196 114.554 -0.061 0.000 2.901 24 T HA 0.518 4.868 4.350 0.000 0.000 0.293 24 T C 0.618 175.287 174.700 -0.051 0.000 1.084 24 T CA -0.305 61.766 62.100 -0.050 0.000 1.008 24 T CB 1.956 70.793 68.868 -0.050 0.000 1.170 24 T HN -0.042 nan 8.240 nan 0.000 0.509 25 K N 1.575 121.951 120.400 -0.039 0.000 1.964 25 K HA -0.042 4.278 4.320 0.000 0.000 0.218 25 K C 1.904 178.481 176.600 -0.039 0.000 1.043 25 K CA 2.248 58.514 56.287 -0.035 0.000 0.966 25 K CB -1.133 31.352 32.500 -0.026 0.000 0.739 25 K HN 0.688 nan 8.250 nan 0.000 0.443 26 N N -0.271 118.408 118.700 -0.034 0.000 2.094 26 N HA -0.119 4.621 4.740 0.000 0.000 0.191 26 N C 1.743 177.226 175.510 -0.044 0.000 1.023 26 N CA 1.663 54.693 53.050 -0.033 0.000 0.857 26 N CB -0.739 37.732 38.487 -0.028 0.000 1.013 26 N HN 0.471 nan 8.380 nan 0.000 0.426 27 G N 0.697 109.466 108.800 -0.053 0.000 2.476 27 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 27 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 27 G C 1.487 176.331 174.900 -0.092 0.000 1.164 27 G CA 1.007 46.065 45.100 -0.070 0.000 0.768 27 G HN 0.302 nan 8.290 nan 0.000 0.560 28 R N 0.118 120.561 120.500 -0.095 0.000 2.115 28 R HA -0.027 4.313 4.340 0.000 0.000 0.230 28 R C 2.538 178.792 176.300 -0.078 0.000 1.111 28 R CA 1.592 57.625 56.100 -0.111 0.000 0.976 28 R CB -0.351 29.895 30.300 -0.090 0.000 0.870 28 R HN 0.513 nan 8.270 nan 0.000 0.445 29 Q N 0.241 120.009 119.800 -0.054 0.000 2.170 29 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 29 Q C 1.854 177.833 176.000 -0.035 0.000 0.976 29 Q CA 1.528 57.309 55.803 -0.037 0.000 0.858 29 Q CB 0.166 28.887 28.738 -0.028 0.000 0.907 29 Q HN 0.285 nan 8.270 nan 0.000 0.433 30 V N 1.254 121.142 119.914 -0.043 0.000 2.220 30 V HA -0.334 3.786 4.120 0.000 0.000 0.246 30 V C 2.450 178.525 176.094 -0.033 0.000 1.049 30 V CA 1.877 64.156 62.300 -0.034 0.000 1.003 30 V CB -0.708 31.093 31.823 -0.038 0.000 0.634 30 V HN 0.431 nan 8.190 nan 0.000 0.444 31 L N -0.180 121.008 121.223 -0.059 0.000 1.991 31 L HA -0.321 4.019 4.340 0.000 0.000 0.221 31 L C 2.764 179.627 176.870 -0.012 0.000 1.079 31 L CA 2.082 56.894 54.840 -0.046 0.000 0.778 31 L CB -0.979 41.013 42.059 -0.112 0.000 0.893 31 L HN 0.440 nan 8.230 nan 0.000 0.437 32 A N 0.087 122.896 122.820 -0.019 0.000 1.869 32 A HA -0.305 4.015 4.320 0.000 0.000 0.218 32 A C 2.276 179.861 177.584 0.001 0.000 1.203 32 A CA 2.335 54.371 52.037 -0.003 0.000 0.638 32 A CB -0.738 18.257 19.000 -0.008 0.000 0.831 32 A HN 0.385 nan 8.150 nan 0.000 0.450 33 R N -1.228 119.270 120.500 -0.005 0.000 2.119 33 R HA -0.209 4.131 4.340 0.000 0.000 0.246 33 R C 2.547 178.849 176.300 0.004 0.000 1.146 33 R CA 2.029 58.128 56.100 -0.002 0.000 0.962 33 R CB -0.324 29.972 30.300 -0.006 0.000 0.863 33 R HN 0.578 nan 8.270 nan 0.000 0.442 34 R N 0.410 120.914 120.500 0.006 0.000 2.064 34 R HA -0.051 4.289 4.340 0.000 0.000 0.228 34 R C 2.346 178.658 176.300 0.020 0.000 1.144 34 R CA 1.524 57.633 56.100 0.014 0.000 0.932 34 R CB -0.090 30.222 30.300 0.020 0.000 0.833 34 R HN 0.101 nan 8.270 nan 0.000 0.429 35 R N -0.148 120.368 120.500 0.027 0.000 2.119 35 R HA -0.215 4.125 4.340 0.000 0.000 0.246 35 R C 2.248 178.561 176.300 0.021 0.000 1.146 35 R CA 1.603 57.721 56.100 0.031 0.000 0.962 35 R CB -0.466 29.857 30.300 0.038 0.000 0.863 35 R HN 0.303 nan 8.270 nan 0.000 0.442 36 A N 1.375 124.205 122.820 0.015 0.000 1.851 36 A HA -0.233 4.087 4.320 0.000 0.000 0.216 36 A C 2.016 179.606 177.584 0.010 0.000 1.195 36 A CA 1.611 53.654 52.037 0.011 0.000 0.622 36 A CB -0.527 18.477 19.000 0.007 0.000 0.831 36 A HN 0.244 nan 8.150 nan 0.000 0.444 37 K N -0.648 119.757 120.400 0.009 0.000 2.442 37 K HA -0.041 4.279 4.320 0.000 0.000 0.199 37 K C 0.693 177.299 176.600 0.010 0.000 1.044 37 K CA 0.810 57.102 56.287 0.008 0.000 0.941 37 K CB -0.652 31.852 32.500 0.007 0.000 0.759 37 K HN 1.003 nan 8.250 nan 0.000 0.472 38 G N 1.657 110.465 108.800 0.013 0.000 2.531 38 G HA2 -0.240 3.720 3.960 0.000 0.000 0.283 38 G HA3 -0.240 3.720 3.960 0.000 0.000 0.283 38 G C -0.699 174.210 174.900 0.015 0.000 1.068 38 G CA 0.153 45.262 45.100 0.015 0.000 1.273 38 G HN 0.287 nan 8.290 nan 0.000 0.532 39 R N 0.466 120.978 120.500 0.020 0.000 2.407 39 R HA 0.818 5.158 4.340 0.000 0.000 0.303 39 R C 1.477 177.791 176.300 0.024 0.000 0.981 39 R CA 0.474 56.586 56.100 0.021 0.000 0.905 39 R CB 0.995 31.309 30.300 0.023 0.000 1.099 39 R HN 0.727 nan 8.270 nan 0.000 0.459 40 A N 4.110 126.942 122.820 0.020 0.000 1.827 40 A HA -0.068 4.252 4.320 0.000 0.000 0.215 40 A C 0.178 177.777 177.584 0.026 0.000 1.212 40 A CA 1.196 53.245 52.037 0.019 0.000 0.624 40 A CB -0.341 18.668 19.000 0.015 0.000 0.853 40 A HN 0.618 nan 8.150 nan 0.000 0.450 41 R N -0.049 120.467 120.500 0.027 0.000 2.265 41 R HA 0.374 4.714 4.340 0.000 0.000 0.314 41 R C 0.798 177.129 176.300 0.051 0.000 1.053 41 R CA -0.599 55.523 56.100 0.036 0.000 0.931 41 R CB 0.875 31.194 30.300 0.031 0.000 1.024 41 R HN 0.341 nan 8.270 nan 0.000 0.457 42 L N 1.268 122.537 121.223 0.077 0.000 1.993 42 L HA -0.005 4.335 4.340 0.000 0.000 0.206 42 L C 0.967 177.898 176.870 0.102 0.000 1.074 42 L CA 1.937 56.839 54.840 0.104 0.000 0.746 42 L CB -0.502 41.666 42.059 0.182 0.000 0.896 42 L HN 0.791 nan 8.230 nan 0.000 0.435 43 T N -3.707 110.926 114.554 0.132 0.000 3.170 43 T HA 0.434 4.784 4.350 0.000 0.000 0.315 43 T C -0.139 174.628 174.700 0.111 0.000 0.967 43 T CA -0.592 61.580 62.100 0.119 0.000 1.024 43 T CB 1.477 70.430 68.868 0.140 0.000 1.018 43 T HN -0.063 nan 8.240 nan 0.000 0.449 44 V N 2.816 122.775 119.914 0.075 0.000 5.746 44 V HA -0.326 3.794 4.120 0.000 0.000 0.220 44 V C 2.311 178.443 176.094 0.063 0.000 0.688 44 V CA 1.208 63.546 62.300 0.063 0.000 0.550 44 V CB -3.206 28.663 31.823 0.076 0.000 0.219 44 V HN 1.417 nan 8.190 nan 0.000 0.512 45 S N -0.702 115.029 115.700 0.051 0.000 2.472 45 S HA -0.362 4.108 4.470 0.000 0.000 0.292 45 S C 0.833 175.451 174.600 0.031 0.000 1.175 45 S CA 2.264 60.486 58.200 0.037 0.000 1.249 45 S CB -0.085 63.129 63.200 0.024 0.000 1.208 45 S HN 1.287 nan 8.310 nan 0.000 0.442 46 K N 0.000 120.418 120.400 0.031 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.303 56.287 0.027 0.000 0.838 46 K CB 0.000 32.510 32.500 0.017 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543