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 2qov_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 0.000 176.309 176.300 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 2.160 122.569 120.400 0.015 0.000 2.550 2 K HA 0.008 4.328 4.320 0.000 0.000 0.280 2 K C -0.489 176.128 176.600 0.028 0.000 0.987 2 K CA 0.444 56.743 56.287 0.020 0.000 1.048 2 K CB 0.571 33.083 32.500 0.020 0.000 0.879 2 K HN 0.307 nan 8.250 nan 0.000 0.491 3 R N 1.504 122.027 120.500 0.037 0.000 2.549 3 R HA 0.114 4.454 4.340 0.000 0.000 0.267 3 R C -0.251 176.096 176.300 0.079 0.000 1.045 3 R CA -0.219 55.915 56.100 0.057 0.000 1.115 3 R CB 1.525 31.864 30.300 0.066 0.000 1.121 3 R HN 0.765 nan 8.270 nan 0.000 0.543 4 T N 2.126 116.736 114.554 0.094 0.000 3.629 4 T HA 0.379 4.729 4.350 0.000 0.000 0.317 4 T C -0.685 174.129 174.700 0.191 0.000 1.690 4 T CA -0.132 62.026 62.100 0.098 0.000 1.276 4 T CB -1.066 67.829 68.868 0.045 0.000 1.205 4 T HN 0.437 nan 8.240 nan 0.000 0.824 5 F N 3.052 123.003 119.950 0.002 0.000 3.818 5 F HA 0.168 4.695 4.527 0.000 0.000 0.399 5 F C -1.190 174.611 175.800 0.003 0.000 0.970 5 F CA -1.000 57.001 58.000 0.001 0.000 1.634 5 F CB 0.796 39.794 39.000 -0.003 0.000 2.295 5 F HN 0.179 nan 8.300 nan 0.000 0.852 6 Q N 6.245 126.198 119.800 0.256 0.000 2.509 6 Q HA 0.311 4.651 4.340 0.000 0.000 0.236 6 Q C -2.069 173.964 176.000 0.056 0.000 1.073 6 Q CA -1.605 54.235 55.803 0.062 0.000 0.867 6 Q CB 1.041 29.816 28.738 0.062 0.000 1.181 6 Q HN 0.400 nan 8.270 nan 0.000 0.526 7 P HA 0.017 nan 4.420 nan 0.000 0.269 7 P C -0.375 176.928 177.300 0.004 0.000 1.211 7 P CA 0.097 63.155 63.100 -0.070 0.000 0.781 7 P CB 0.815 32.365 31.700 -0.251 0.000 0.877 8 S N 0.931 116.656 115.700 0.041 0.000 2.240 8 S HA 0.057 4.527 4.470 0.000 0.000 0.234 8 S C 0.388 175.020 174.600 0.053 0.000 0.850 8 S CA -0.288 57.936 58.200 0.039 0.000 1.015 8 S CB -0.082 63.147 63.200 0.049 0.000 1.268 8 S HN 0.316 nan 8.310 nan 0.000 0.384 9 V N 6.193 126.130 119.914 0.038 0.000 2.233 9 V HA -0.242 3.878 4.120 0.000 0.000 0.256 9 V C 2.063 178.189 176.094 0.054 0.000 1.069 9 V CA 2.988 65.314 62.300 0.044 0.000 1.054 9 V CB -0.845 30.995 31.823 0.028 0.000 0.664 9 V HN 0.874 nan 8.190 nan 0.000 0.453 10 L N -0.212 121.038 121.223 0.044 0.000 1.963 10 L HA -0.305 4.035 4.340 0.000 0.000 0.220 10 L C 2.728 179.632 176.870 0.057 0.000 1.076 10 L CA 2.853 57.719 54.840 0.044 0.000 0.772 10 L CB -0.582 41.496 42.059 0.033 0.000 0.892 10 L HN 0.382 nan 8.230 nan 0.000 0.435 11 K N -0.737 119.700 120.400 0.062 0.000 1.987 11 K HA -0.309 4.011 4.320 0.000 0.000 0.216 11 K C 2.179 178.850 176.600 0.117 0.000 1.051 11 K CA 2.156 58.489 56.287 0.076 0.000 0.942 11 K CB -0.497 32.053 32.500 0.083 0.000 0.722 11 K HN 0.277 nan 8.250 nan 0.000 0.444 12 R N 1.381 121.965 120.500 0.139 0.000 2.174 12 R HA -0.228 4.112 4.340 0.000 0.000 0.253 12 R C 1.489 177.905 176.300 0.193 0.000 1.165 12 R CA 2.096 58.304 56.100 0.181 0.000 0.984 12 R CB -0.226 30.154 30.300 0.134 0.000 0.873 12 R HN 0.372 nan 8.270 nan 0.000 0.456 13 N N -0.244 118.532 118.700 0.128 0.000 2.202 13 N HA -0.121 4.619 4.740 0.000 0.000 0.191 13 N C 1.585 177.148 175.510 0.089 0.000 1.054 13 N CA 0.959 54.074 53.050 0.110 0.000 0.877 13 N CB -0.199 38.336 38.487 0.079 0.000 1.057 13 N HN 0.269 nan 8.380 nan 0.000 0.456 14 R N 1.029 121.563 120.500 0.056 0.000 2.276 14 R HA -0.039 4.301 4.340 0.000 0.000 0.243 14 R C 1.601 177.885 176.300 -0.027 0.000 1.161 14 R CA 1.381 57.493 56.100 0.021 0.000 1.007 14 R CB -0.386 29.923 30.300 0.015 0.000 0.867 14 R HN 0.098 nan 8.270 nan 0.000 0.472 15 S N -0.042 115.640 115.700 -0.029 0.000 2.421 15 S HA 0.006 4.476 4.470 0.000 0.000 0.224 15 S C 0.136 174.400 174.600 -0.560 0.000 1.035 15 S CA 0.670 58.727 58.200 -0.239 0.000 0.953 15 S CB 0.143 63.273 63.200 -0.117 0.000 0.810 15 S HN 0.601 nan 8.310 nan 0.000 0.497 16 H N -0.133 118.948 119.070 0.017 0.000 2.907 16 H HA 0.454 5.010 4.556 0.000 0.000 0.233 16 H C 0.376 175.722 175.328 0.031 0.000 1.285 16 H CA -0.446 55.610 56.048 0.013 0.000 0.981 16 H CB -0.086 29.683 29.762 0.012 0.000 2.255 16 H HN 0.264 nan 8.280 nan 0.000 0.601 17 G N -0.849 108.015 108.800 0.107 0.000 2.451 17 G HA2 0.233 4.193 3.960 0.000 0.000 0.303 17 G HA3 0.233 4.193 3.960 0.000 0.000 0.303 17 G C 0.581 175.554 174.900 0.122 0.000 1.166 17 G CA -0.601 44.574 45.100 0.125 0.000 0.884 17 G HN 0.298 nan 8.290 nan 0.000 0.514 18 F N 1.046 121.013 119.950 0.029 0.000 2.021 18 F HA -0.257 4.270 4.527 0.000 0.000 0.297 18 F C 3.037 178.845 175.800 0.012 0.000 1.152 18 F CA 2.389 60.401 58.000 0.020 0.000 1.201 18 F CB -0.003 39.007 39.000 0.017 0.000 0.951 18 F HN 0.460 nan 8.300 nan 0.000 0.504 19 R N 0.457 121.102 120.500 0.241 0.000 2.159 19 R HA -0.297 4.043 4.340 0.000 0.000 0.252 19 R C 2.310 178.590 176.300 -0.033 0.000 1.144 19 R CA 1.639 57.800 56.100 0.101 0.000 0.961 19 R CB -1.479 28.897 30.300 0.126 0.000 0.877 19 R HN 0.510 nan 8.270 nan 0.000 0.444 20 A N 1.509 124.319 122.820 -0.017 0.000 1.849 20 A HA -0.201 4.119 4.320 0.000 0.000 0.217 20 A C 2.022 179.549 177.584 -0.096 0.000 1.202 20 A CA 1.456 53.464 52.037 -0.049 0.000 0.629 20 A CB -0.554 18.422 19.000 -0.041 0.000 0.834 20 A HN 0.259 nan 8.150 nan 0.000 0.447 21 R N -1.196 119.231 120.500 -0.122 0.000 2.526 21 R HA 0.115 4.455 4.340 0.000 0.000 0.223 21 R C 0.474 176.615 176.300 -0.265 0.000 1.250 21 R CA 0.277 56.283 56.100 -0.157 0.000 1.227 21 R CB -0.116 30.110 30.300 -0.124 0.000 1.109 21 R HN 0.422 nan 8.270 nan 0.000 0.499 22 M N -2.093 117.356 119.600 -0.252 0.000 2.215 22 M HA 0.197 4.677 4.480 0.000 0.000 0.391 22 M C 0.283 176.502 176.300 -0.134 0.000 0.914 22 M CA 0.230 55.362 55.300 -0.280 0.000 1.035 22 M CB 1.326 33.644 32.600 -0.470 0.000 1.944 22 M HN 0.175 nan 8.290 nan 0.000 0.656 23 A N 0.289 123.051 122.820 -0.096 0.000 2.390 23 A HA 0.342 4.662 4.320 0.000 0.000 0.232 23 A C 0.893 178.446 177.584 -0.050 0.000 1.233 23 A CA 0.691 52.695 52.037 -0.055 0.000 0.907 23 A CB -0.093 18.884 19.000 -0.039 0.000 0.967 23 A HN 0.384 nan 8.150 nan 0.000 0.512 24 T N -4.331 110.185 114.554 -0.063 0.000 2.901 24 T HA 0.517 4.867 4.350 0.000 0.000 0.293 24 T C 0.625 175.295 174.700 -0.051 0.000 1.084 24 T CA -0.312 61.757 62.100 -0.051 0.000 1.008 24 T CB 1.958 70.796 68.868 -0.051 0.000 1.170 24 T HN -0.047 nan 8.240 nan 0.000 0.509 25 K N 1.576 121.953 120.400 -0.039 0.000 1.964 25 K HA -0.045 4.275 4.320 0.000 0.000 0.218 25 K C 1.904 178.480 176.600 -0.039 0.000 1.043 25 K CA 2.248 58.514 56.287 -0.035 0.000 0.966 25 K CB -1.135 31.350 32.500 -0.026 0.000 0.739 25 K HN 0.689 nan 8.250 nan 0.000 0.443 26 N N -0.293 118.387 118.700 -0.034 0.000 2.094 26 N HA -0.113 4.627 4.740 0.000 0.000 0.191 26 N C 1.748 177.233 175.510 -0.043 0.000 1.023 26 N CA 1.661 54.691 53.050 -0.033 0.000 0.857 26 N CB -0.738 37.733 38.487 -0.027 0.000 1.013 26 N HN 0.466 nan 8.380 nan 0.000 0.426 27 G N 0.703 109.471 108.800 -0.052 0.000 2.476 27 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 27 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 27 G C 1.489 176.335 174.900 -0.091 0.000 1.164 27 G CA 1.018 46.077 45.100 -0.069 0.000 0.768 27 G HN 0.303 nan 8.290 nan 0.000 0.560 28 R N 0.108 120.551 120.500 -0.094 0.000 2.115 28 R HA -0.016 4.324 4.340 0.000 0.000 0.230 28 R C 2.534 178.788 176.300 -0.076 0.000 1.111 28 R CA 1.557 57.591 56.100 -0.110 0.000 0.976 28 R CB -0.346 29.900 30.300 -0.091 0.000 0.870 28 R HN 0.513 nan 8.270 nan 0.000 0.445 29 Q N 0.240 120.009 119.800 -0.053 0.000 2.170 29 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 29 Q C 1.854 177.834 176.000 -0.033 0.000 0.976 29 Q CA 1.530 57.312 55.803 -0.035 0.000 0.858 29 Q CB 0.164 28.886 28.738 -0.027 0.000 0.907 29 Q HN 0.281 nan 8.270 nan 0.000 0.433 30 V N 1.270 121.159 119.914 -0.041 0.000 2.220 30 V HA -0.336 3.784 4.120 0.000 0.000 0.246 30 V C 2.454 178.530 176.094 -0.030 0.000 1.049 30 V CA 1.892 64.173 62.300 -0.032 0.000 1.003 30 V CB -0.713 31.089 31.823 -0.034 0.000 0.634 30 V HN 0.433 nan 8.190 nan 0.000 0.444 31 L N -0.199 120.991 121.223 -0.054 0.000 1.991 31 L HA -0.327 4.013 4.340 0.000 0.000 0.221 31 L C 2.762 179.627 176.870 -0.007 0.000 1.079 31 L CA 2.112 56.928 54.840 -0.039 0.000 0.778 31 L CB -0.986 41.012 42.059 -0.100 0.000 0.893 31 L HN 0.443 nan 8.230 nan 0.000 0.437 32 A N 0.078 122.889 122.820 -0.015 0.000 1.869 32 A HA -0.306 4.014 4.320 0.000 0.000 0.218 32 A C 2.270 179.856 177.584 0.003 0.000 1.203 32 A CA 2.355 54.392 52.037 -0.000 0.000 0.638 32 A CB -0.744 18.252 19.000 -0.006 0.000 0.831 32 A HN 0.394 nan 8.150 nan 0.000 0.450 33 R N -1.230 119.268 120.500 -0.003 0.000 2.119 33 R HA -0.206 4.134 4.340 0.000 0.000 0.246 33 R C 2.541 178.844 176.300 0.005 0.000 1.146 33 R CA 1.999 58.098 56.100 -0.000 0.000 0.962 33 R CB -0.321 29.977 30.300 -0.004 0.000 0.863 33 R HN 0.579 nan 8.270 nan 0.000 0.442 34 R N 0.426 120.931 120.500 0.008 0.000 2.064 34 R HA -0.042 4.298 4.340 0.000 0.000 0.228 34 R C 2.341 178.654 176.300 0.021 0.000 1.144 34 R CA 1.476 57.586 56.100 0.016 0.000 0.932 34 R CB -0.079 30.234 30.300 0.022 0.000 0.833 34 R HN 0.095 nan 8.270 nan 0.000 0.429 35 R N -0.139 120.377 120.500 0.028 0.000 2.133 35 R HA -0.207 4.133 4.340 0.000 0.000 0.247 35 R C 2.244 178.557 176.300 0.021 0.000 1.151 35 R CA 1.587 57.706 56.100 0.031 0.000 0.971 35 R CB -0.447 29.877 30.300 0.040 0.000 0.866 35 R HN 0.299 nan 8.270 nan 0.000 0.447 36 A N 1.358 124.187 122.820 0.016 0.000 1.851 36 A HA -0.229 4.091 4.320 0.000 0.000 0.216 36 A C 2.018 179.608 177.584 0.011 0.000 1.195 36 A CA 1.585 53.629 52.037 0.012 0.000 0.622 36 A CB -0.510 18.495 19.000 0.008 0.000 0.831 36 A HN 0.238 nan 8.150 nan 0.000 0.444 37 K N -0.675 119.731 120.400 0.010 0.000 2.360 37 K HA -0.037 4.283 4.320 0.000 0.000 0.201 37 K C 0.692 177.298 176.600 0.010 0.000 1.046 37 K CA 0.820 57.112 56.287 0.009 0.000 0.940 37 K CB -0.622 31.883 32.500 0.008 0.000 0.748 37 K HN 0.994 nan 8.250 nan 0.000 0.465 38 G N 1.660 110.469 108.800 0.014 0.000 2.531 38 G HA2 -0.235 3.725 3.960 0.000 0.000 0.283 38 G HA3 -0.235 3.725 3.960 0.000 0.000 0.283 38 G C -0.709 174.200 174.900 0.015 0.000 1.068 38 G CA 0.126 45.235 45.100 0.015 0.000 1.273 38 G HN 0.282 nan 8.290 nan 0.000 0.532 39 R N 0.414 120.926 120.500 0.020 0.000 2.474 39 R HA 0.821 5.162 4.340 0.000 0.000 0.295 39 R C 1.482 177.796 176.300 0.023 0.000 0.980 39 R CA 0.471 56.584 56.100 0.020 0.000 0.934 39 R CB 1.009 31.323 30.300 0.023 0.000 1.101 39 R HN 0.726 nan 8.270 nan 0.000 0.469 40 A N 4.050 126.881 122.820 0.019 0.000 1.827 40 A HA -0.065 4.255 4.320 0.000 0.000 0.215 40 A C 0.167 177.765 177.584 0.024 0.000 1.212 40 A CA 1.197 53.245 52.037 0.018 0.000 0.624 40 A CB -0.333 18.675 19.000 0.014 0.000 0.853 40 A HN 0.614 nan 8.150 nan 0.000 0.450 41 R N -0.056 120.460 120.500 0.026 0.000 2.265 41 R HA 0.378 4.718 4.340 0.000 0.000 0.314 41 R C 0.788 177.118 176.300 0.050 0.000 1.053 41 R CA -0.610 55.511 56.100 0.035 0.000 0.931 41 R CB 0.888 31.206 30.300 0.030 0.000 1.024 41 R HN 0.335 nan 8.270 nan 0.000 0.457 42 L N 1.277 122.545 121.223 0.075 0.000 1.982 42 L HA -0.010 4.330 4.340 0.000 0.000 0.206 42 L C 0.967 177.899 176.870 0.103 0.000 1.078 42 L CA 1.956 56.858 54.840 0.104 0.000 0.749 42 L CB -0.513 41.654 42.059 0.181 0.000 0.894 42 L HN 0.794 nan 8.230 nan 0.000 0.436 43 T N -3.720 110.914 114.554 0.133 0.000 3.170 43 T HA 0.436 4.787 4.350 0.000 0.000 0.315 43 T C -0.139 174.627 174.700 0.111 0.000 0.967 43 T CA -0.594 61.578 62.100 0.120 0.000 1.024 43 T CB 1.497 70.452 68.868 0.144 0.000 1.018 43 T HN -0.058 nan 8.240 nan 0.000 0.449 44 V N 2.839 122.798 119.914 0.075 0.000 5.746 44 V HA -0.326 3.794 4.120 0.000 0.000 0.220 44 V C 2.304 178.436 176.094 0.063 0.000 0.688 44 V CA 1.195 63.533 62.300 0.064 0.000 0.550 44 V CB -3.203 28.666 31.823 0.077 0.000 0.219 44 V HN 1.404 nan 8.190 nan 0.000 0.512 45 S N -0.714 115.016 115.700 0.050 0.000 2.472 45 S HA -0.361 4.109 4.470 0.000 0.000 0.292 45 S C 0.833 175.451 174.600 0.030 0.000 1.175 45 S CA 2.250 60.472 58.200 0.035 0.000 1.249 45 S CB -0.092 63.122 63.200 0.023 0.000 1.208 45 S HN 1.276 nan 8.310 nan 0.000 0.442 46 K N 0.000 120.418 120.400 0.030 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 0.016 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543