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_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 4 I N -1.345 119.226 120.570 0.003 0.000 3.700 4 I HA -0.248 3.922 4.170 0.000 0.000 0.171 4 I C 0.079 176.199 176.117 0.004 0.000 0.373 4 I CA 1.665 62.967 61.300 0.003 0.000 1.250 4 I CB -0.969 37.032 38.000 0.003 0.000 1.079 4 I HN 0.243 nan 8.210 nan 0.000 0.249 5 R N 3.488 123.991 120.500 0.004 0.000 2.351 5 R HA 0.342 4.682 4.340 0.000 0.000 0.321 5 R C 0.003 176.307 176.300 0.007 0.000 1.182 5 R CA 0.129 56.232 56.100 0.005 0.000 1.011 5 R CB 0.065 30.367 30.300 0.004 0.000 1.048 5 R HN 0.560 nan 8.270 nan 0.000 0.490 6 E N 1.851 122.056 120.200 0.008 0.000 2.373 6 E HA 0.029 4.379 4.350 0.000 0.000 0.267 6 E C -0.182 176.427 176.600 0.014 0.000 1.032 6 E CA 0.148 56.554 56.400 0.010 0.000 0.889 6 E CB 0.854 30.560 29.700 0.009 0.000 0.984 6 E HN 0.086 nan 8.360 nan 0.000 0.425 7 K N 3.125 123.535 120.400 0.018 0.000 2.127 7 K HA 0.132 4.452 4.320 0.000 0.000 0.261 7 K C -0.111 176.509 176.600 0.033 0.000 1.129 7 K CA -0.381 55.922 56.287 0.026 0.000 0.993 7 K CB 0.221 32.738 32.500 0.029 0.000 1.410 7 K HN 0.326 nan 8.250 nan 0.000 0.380 8 I N 3.392 123.981 120.570 0.033 0.000 3.004 8 I HA 0.043 4.213 4.170 0.000 0.000 0.287 8 I C 0.346 176.504 176.117 0.067 0.000 1.144 8 I CA 0.002 61.326 61.300 0.039 0.000 1.353 8 I CB 0.745 38.764 38.000 0.032 0.000 1.417 8 I HN 0.510 nan 8.210 nan 0.000 0.602 9 K N 5.349 125.796 120.400 0.077 0.000 2.471 9 K HA 0.385 4.705 4.320 0.000 0.000 0.252 9 K C -1.816 174.870 176.600 0.144 0.000 0.938 9 K CA -0.733 55.639 56.287 0.141 0.000 0.796 9 K CB 1.513 34.079 32.500 0.110 0.000 1.161 9 K HN 0.184 nan 8.250 nan 0.000 0.425 10 L N 2.727 124.070 121.223 0.201 0.000 2.276 10 L HA 0.375 4.715 4.340 0.000 0.000 0.286 10 L C -0.180 176.900 176.870 0.349 0.000 1.061 10 L CA -0.705 54.267 54.840 0.220 0.000 0.807 10 L CB 1.535 43.689 42.059 0.158 0.000 1.177 10 L HN 0.431 nan 8.230 nan 0.000 0.429 11 V N 1.433 121.532 119.914 0.309 0.000 2.612 11 V HA 0.424 4.544 4.120 0.000 0.000 0.301 11 V C 0.428 176.665 176.094 0.239 0.000 1.046 11 V CA -0.834 61.628 62.300 0.271 0.000 0.946 11 V CB 1.832 33.700 31.823 0.074 0.000 1.003 11 V HN 0.808 nan 8.190 nan 0.000 0.459 12 S N 2.288 118.012 115.700 0.040 0.000 2.430 12 S HA 0.059 4.529 4.470 0.000 0.000 0.282 12 S C 1.553 175.987 174.600 -0.277 0.000 1.186 12 S CA -0.032 57.862 58.200 -0.509 0.000 1.060 12 S CB 0.506 63.515 63.200 -0.319 0.000 0.966 12 S HN 1.082 nan 8.310 nan 0.000 0.501 13 S N 4.852 120.375 115.700 -0.295 0.000 2.423 13 S HA -0.068 4.402 4.470 0.000 0.000 0.238 13 S C 1.114 175.644 174.600 -0.117 0.000 1.028 13 S CA 0.631 58.744 58.200 -0.144 0.000 1.000 13 S CB -0.888 62.243 63.200 -0.114 0.000 0.797 13 S HN 1.103 nan 8.310 nan 0.000 0.487 14 A N 1.126 123.855 122.820 -0.152 0.000 2.387 14 A HA 0.590 4.910 4.320 0.000 0.000 0.251 14 A C 1.726 179.273 177.584 -0.061 0.000 1.113 14 A CA 0.037 52.019 52.037 -0.092 0.000 0.794 14 A CB -0.673 18.271 19.000 -0.094 0.000 1.069 14 A HN 0.427 nan 8.150 nan 0.000 0.506 15 G N -0.997 107.781 108.800 -0.037 0.000 2.422 15 G HA2 0.065 4.025 3.960 0.000 0.000 0.218 15 G HA3 0.065 4.025 3.960 0.000 0.000 0.218 15 G C 1.031 175.922 174.900 -0.014 0.000 1.140 15 G CA 1.289 46.375 45.100 -0.024 0.000 0.775 15 G HN 1.054 nan 8.290 nan 0.000 0.545 16 T N -0.107 114.441 114.554 -0.010 0.000 2.906 16 T HA 0.290 4.640 4.350 0.000 0.000 0.329 16 T C 1.712 176.435 174.700 0.038 0.000 1.091 16 T CA 0.727 62.836 62.100 0.015 0.000 1.127 16 T CB 1.098 69.979 68.868 0.022 0.000 1.035 16 T HN 0.097 nan 8.240 nan 0.000 0.547 17 G N 1.932 110.770 108.800 0.064 0.000 2.777 17 G HA2 0.035 3.995 3.960 0.000 0.000 0.211 17 G HA3 0.035 3.995 3.960 0.000 0.000 0.211 17 G C 0.692 175.704 174.900 0.187 0.000 1.149 17 G CA -0.017 45.132 45.100 0.081 0.000 0.785 17 G HN 0.991 nan 8.290 nan 0.000 0.536 18 H N 0.090 119.224 119.070 0.105 0.000 2.929 18 H HA 0.295 4.851 4.556 0.000 0.000 0.358 18 H C -0.103 175.406 175.328 0.302 0.000 1.111 18 H CA 0.606 56.733 56.048 0.132 0.000 1.409 18 H CB 0.397 30.128 29.762 -0.052 0.000 1.373 18 H HN 0.126 nan 8.280 nan 0.000 0.610 19 F N 1.797 121.200 119.950 -0.912 0.000 3.016 19 F HA 0.496 5.023 4.527 0.000 0.000 0.324 19 F C -2.336 172.952 175.800 -0.854 0.000 1.196 19 F CA -1.308 56.352 58.000 -0.567 0.000 0.929 19 F CB 0.671 39.563 39.000 -0.181 0.000 1.440 19 F HN 0.334 nan 8.300 nan 0.000 0.505 20 Y N -0.345 119.730 120.300 -0.375 0.000 2.512 20 Y HA 0.619 5.169 4.550 -0.000 0.000 0.348 20 Y C -0.305 175.509 175.900 -0.142 0.000 0.990 20 Y CA -1.065 56.772 58.100 -0.439 0.000 1.033 20 Y CB 2.281 40.425 38.460 -0.526 0.000 1.259 20 Y HN 0.869 nan 8.280 nan 0.000 0.461 21 T N 1.525 116.127 114.554 0.080 0.000 2.841 21 T HA 0.707 5.057 4.350 0.000 0.000 0.283 21 T C -0.944 173.785 174.700 0.049 0.000 1.000 21 T CA -0.150 62.008 62.100 0.097 0.000 0.977 21 T CB 1.057 69.973 68.868 0.080 0.000 0.979 21 T HN 0.788 nan 8.240 nan 0.000 0.446 22 T N 1.666 116.246 114.554 0.042 0.000 2.749 22 T HA 0.581 4.931 4.350 0.000 0.000 0.310 22 T C 0.093 174.804 174.700 0.017 0.000 1.496 22 T CA -0.045 62.061 62.100 0.010 0.000 1.006 22 T CB 1.077 69.931 68.868 -0.023 0.000 1.457 22 T HN 0.936 nan 8.240 nan 0.000 0.497 23 T N 0.673 115.231 114.554 0.006 0.000 2.753 23 T HA 0.749 5.099 4.350 0.000 0.000 0.309 23 T C -0.106 174.599 174.700 0.008 0.000 1.043 23 T CA -0.224 61.882 62.100 0.009 0.000 0.964 23 T CB 0.775 69.645 68.868 0.004 0.000 1.206 23 T HN 0.885 nan 8.240 nan 0.000 0.528 24 K N -0.955 119.449 120.400 0.007 0.000 2.736 24 K HA 0.364 4.684 4.320 0.000 0.000 0.290 24 K C -1.976 174.627 176.600 0.006 0.000 1.033 24 K CA -0.642 55.649 56.287 0.007 0.000 0.852 24 K CB 1.177 33.684 32.500 0.011 0.000 1.494 24 K HN 0.603 nan 8.250 nan 0.000 0.378 25 N N 1.720 120.423 118.700 0.005 0.000 2.757 25 N HA 0.154 4.894 4.740 0.000 0.000 0.296 25 N C -0.069 175.443 175.510 0.005 0.000 1.874 25 N CA -0.222 52.831 53.050 0.004 0.000 0.885 25 N CB 0.884 39.373 38.487 0.003 0.000 1.242 25 N HN 0.615 nan 8.380 nan 0.000 0.488 26 K N 0.813 121.216 120.400 0.006 0.000 2.173 26 K HA -0.090 4.230 4.320 0.000 0.000 0.207 26 K C 1.420 178.023 176.600 0.004 0.000 1.046 26 K CA 1.529 57.819 56.287 0.005 0.000 0.929 26 K CB 0.114 32.618 32.500 0.006 0.000 0.720 26 K HN 0.249 nan 8.250 nan 0.000 0.453 27 R N -0.552 119.950 120.500 0.004 0.000 2.117 27 R HA -0.100 4.240 4.340 0.000 0.000 0.243 27 R C 1.768 178.070 176.300 0.003 0.000 1.143 27 R CA 1.895 57.997 56.100 0.003 0.000 0.968 27 R CB -0.921 29.380 30.300 0.003 0.000 0.863 27 R HN 0.621 nan 8.270 nan 0.000 0.444 28 T N -3.120 111.436 114.554 0.003 0.000 3.111 28 T HA 0.254 4.604 4.350 0.000 0.000 0.284 28 T C 0.296 174.998 174.700 0.003 0.000 0.983 28 T CA -0.465 61.636 62.100 0.003 0.000 0.900 28 T CB 0.519 69.388 68.868 0.002 0.000 1.132 28 T HN -0.180 nan 8.240 nan 0.000 0.531 29 K N 1.684 122.087 120.400 0.004 0.000 3.157 29 K HA 0.317 4.637 4.320 0.000 0.000 0.173 29 K C -2.776 173.828 176.600 0.006 0.000 1.127 29 K CA -1.471 54.819 56.287 0.005 0.000 0.849 29 K CB 1.740 34.243 32.500 0.005 0.000 1.038 29 K HN 0.027 nan 8.250 nan 0.000 0.603 30 P HA -0.157 nan 4.420 nan 0.000 0.222 30 P C -0.129 177.175 177.300 0.008 0.000 1.147 30 P CA 0.989 64.093 63.100 0.006 0.000 0.790 30 P CB 0.215 31.917 31.700 0.005 0.000 0.780 31 E N 0.922 121.127 120.200 0.008 0.000 2.614 31 E HA -0.074 4.276 4.350 0.000 0.000 0.245 31 E C 0.007 176.615 176.600 0.013 0.000 1.039 31 E CA 0.214 56.620 56.400 0.010 0.000 0.948 31 E CB -0.017 29.689 29.700 0.010 0.000 0.937 31 E HN -0.009 nan 8.360 nan 0.000 0.498 32 K N 2.722 123.130 120.400 0.014 0.000 2.319 32 K HA -0.012 4.308 4.320 0.000 0.000 0.277 32 K C -0.165 176.449 176.600 0.024 0.000 1.111 32 K CA -0.176 56.121 56.287 0.018 0.000 1.093 32 K CB -0.415 32.096 32.500 0.017 0.000 0.910 32 K HN 0.433 nan 8.250 nan 0.000 0.452 33 L N 3.932 125.171 121.223 0.026 0.000 2.540 33 L HA 0.003 4.343 4.340 0.000 0.000 0.276 33 L C -0.448 176.450 176.870 0.047 0.000 1.212 33 L CA 1.203 56.062 54.840 0.031 0.000 0.893 33 L CB 0.060 42.135 42.059 0.027 0.000 1.138 33 L HN 0.675 nan 8.230 nan 0.000 0.491 34 E N 6.134 126.363 120.200 0.049 0.000 2.308 34 E HA 0.397 4.747 4.350 0.000 0.000 0.275 34 E C -0.106 176.534 176.600 0.067 0.000 0.890 34 E CA -0.338 56.103 56.400 0.068 0.000 0.754 34 E CB 1.744 31.477 29.700 0.055 0.000 1.207 34 E HN 0.732 nan 8.360 nan 0.000 0.426 35 L N 0.248 121.527 121.223 0.093 0.000 3.923 35 L HA 0.436 4.776 4.340 0.000 0.000 0.374 35 L C -0.208 176.731 176.870 0.115 0.000 1.137 35 L CA -0.542 54.345 54.840 0.079 0.000 1.351 35 L CB 0.595 42.680 42.059 0.042 0.000 1.720 35 L HN 0.578 nan 8.230 nan 0.000 0.634 36 K N 2.112 122.626 120.400 0.190 0.000 6.958 36 K HA -0.154 4.166 4.320 0.000 0.000 0.778 36 K C -0.884 175.873 176.600 0.262 0.000 2.415 36 K CA 1.038 57.479 56.287 0.257 0.000 1.749 36 K CB 0.012 32.616 32.500 0.173 0.000 2.102 36 K HN 0.654 nan 8.250 nan 0.000 0.285 37 K N 2.230 122.901 120.400 0.452 0.000 3.794 37 K HA 0.516 4.836 4.320 0.000 0.000 0.302 37 K C -0.701 175.973 176.600 0.123 0.000 0.990 37 K CA -0.421 55.953 56.287 0.145 0.000 1.564 37 K CB 0.313 32.673 32.500 -0.233 0.000 3.353 37 K HN 0.306 nan 8.250 nan 0.000 1.009 38 F N 1.752 121.797 119.950 0.158 0.000 2.574 38 F HA 0.276 4.803 4.527 -0.000 0.000 0.313 38 F C -1.884 174.167 175.800 0.419 0.000 1.130 38 F CA -1.302 56.722 58.000 0.042 0.000 0.936 38 F CB 1.862 40.711 39.000 -0.251 0.000 1.219 38 F HN 0.206 nan 8.300 nan 0.000 0.445 39 D N 8.182 128.354 120.400 -0.380 0.000 2.477 39 D HA 0.319 4.959 4.640 0.000 0.000 0.239 39 D C -2.154 173.560 176.300 -0.977 0.000 1.102 39 D CA -1.950 51.842 54.000 -0.346 0.000 0.901 39 D CB 1.996 42.804 40.800 0.013 0.000 1.026 39 D HN 0.232 nan 8.370 nan 0.000 0.515 40 P HA -0.195 nan 4.420 nan 0.000 0.217 40 P C 1.701 178.755 177.300 -0.410 0.000 1.151 40 P CA 0.740 63.347 63.100 -0.821 0.000 0.849 40 P CB 0.423 31.797 31.700 -0.544 0.000 0.787 41 V N -1.055 118.617 119.914 -0.404 0.000 2.469 41 V HA -0.180 3.940 4.120 0.000 0.000 0.251 41 V C 2.084 178.106 176.094 -0.120 0.000 1.064 41 V CA 1.904 64.081 62.300 -0.205 0.000 1.066 41 V CB -0.962 30.773 31.823 -0.147 0.000 0.667 41 V HN 0.023 nan 8.190 nan 0.000 0.461 42 V N -1.959 117.876 119.914 -0.131 0.000 3.643 42 V HA 0.261 4.381 4.120 0.000 0.000 0.280 42 V C 1.214 177.322 176.094 0.024 0.000 1.351 42 V CA 0.039 62.314 62.300 -0.043 0.000 1.073 42 V CB -0.518 31.289 31.823 -0.028 0.000 0.863 42 V HN 0.520 nan 8.190 nan 0.000 0.436 43 R N 0.821 121.325 120.500 0.006 0.000 3.416 43 R HA -0.170 4.170 4.340 0.000 0.000 0.263 43 R C -0.280 176.328 176.300 0.514 0.000 1.053 43 R CA 0.512 56.807 56.100 0.324 0.000 0.705 43 R CB -0.887 29.553 30.300 0.233 0.000 1.124 43 R HN 0.470 nan 8.270 nan 0.000 0.444 44 Q N -0.696 119.408 119.800 0.506 0.000 2.379 44 Q HA 0.206 4.546 4.340 0.000 0.000 0.278 44 Q C -1.034 175.329 176.000 0.605 0.000 1.068 44 Q CA -0.805 55.279 55.803 0.469 0.000 0.816 44 Q CB 1.552 30.422 28.738 0.219 0.000 1.387 44 Q HN 0.213 nan 8.270 nan 0.000 0.413 45 H N 0.363 119.654 119.070 0.369 0.000 2.855 45 H HA 0.328 4.884 4.556 0.000 0.000 0.238 45 H C -0.030 175.423 175.328 0.209 0.000 1.847 45 H CA 0.062 56.320 56.048 0.350 0.000 1.368 45 H CB 0.084 29.975 29.762 0.215 0.000 1.758 45 H HN 0.107 nan 8.280 nan 0.000 0.546 46 V N 2.212 122.239 119.914 0.188 0.000 3.170 46 V HA 0.170 4.290 4.120 0.000 0.000 0.309 46 V C 0.395 176.485 176.094 -0.007 0.000 1.071 46 V CA -0.800 61.528 62.300 0.046 0.000 1.063 46 V CB 0.828 32.614 31.823 -0.062 0.000 1.123 46 V HN 0.416 nan 8.190 nan 0.000 0.464 47 I N 3.792 124.344 120.570 -0.030 0.000 2.754 47 I HA 0.151 4.321 4.170 0.000 0.000 0.285 47 I C -0.799 175.243 176.117 -0.124 0.000 1.166 47 I CA 0.767 62.068 61.300 0.001 0.000 1.417 47 I CB -0.041 37.967 38.000 0.013 0.000 1.382 47 I HN 0.429 nan 8.210 nan 0.000 0.588 48 Y N 5.172 125.509 120.300 0.062 0.000 2.331 48 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 48 Y C 0.283 176.212 175.900 0.049 0.000 0.960 48 Y CA -0.538 57.602 58.100 0.066 0.000 1.130 48 Y CB 1.569 40.088 38.460 0.097 0.000 1.164 48 Y HN 0.532 nan 8.280 nan 0.000 0.458 49 K N 0.825 121.325 120.400 0.167 0.000 2.247 49 K HA 0.479 4.799 4.320 0.000 0.000 0.264 49 K C -0.865 175.800 176.600 0.108 0.000 1.034 49 K CA -0.720 55.631 56.287 0.107 0.000 1.129 49 K CB 0.921 33.453 32.500 0.053 0.000 1.646 49 K HN 0.543 nan 8.250 nan 0.000 0.738 50 E N -0.556 119.682 120.200 0.064 0.000 5.927 50 E HA -0.183 4.167 4.350 0.000 0.000 0.230 50 E C -2.134 174.498 176.600 0.053 0.000 1.566 50 E CA 1.126 57.555 56.400 0.048 0.000 1.286 50 E CB -1.199 28.526 29.700 0.042 0.000 0.975 50 E HN 0.755 nan 8.360 nan 0.000 0.314 51 A N 5.142 127.984 122.820 0.037 0.000 2.104 51 A HA 0.365 4.685 4.320 0.000 0.000 0.294 51 A C 0.045 177.642 177.584 0.022 0.000 0.988 51 A CA -0.278 51.778 52.037 0.033 0.000 0.992 51 A CB 0.432 19.456 19.000 0.040 0.000 1.198 51 A HN 0.396 nan 8.150 nan 0.000 0.345 52 K N 0.000 120.410 120.400 0.017 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.294 56.287 0.012 0.000 0.000 52 K CB 0.000 32.505 32.500 0.009 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000