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 2qoz_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 4.004 124.415 120.400 0.019 0.000 2.262 2 K HA 0.353 4.673 4.320 0.000 0.000 0.288 2 K C 0.828 177.436 176.600 0.013 0.000 1.090 2 K CA -0.273 56.024 56.287 0.016 0.000 0.918 2 K CB 0.679 33.191 32.500 0.020 0.000 1.139 2 K HN 0.602 nan 8.250 nan 0.000 0.462 3 V N 2.129 122.048 119.914 0.009 0.000 2.237 3 V HA -0.168 3.952 4.120 0.000 0.000 0.245 3 V C 1.429 177.526 176.094 0.006 0.000 1.046 3 V CA 0.879 63.183 62.300 0.007 0.000 1.007 3 V CB -1.086 30.741 31.823 0.005 0.000 0.638 3 V HN 1.097 nan 8.190 nan 0.000 0.445 4 R N 0.397 120.900 120.500 0.005 0.000 3.520 4 R HA -0.276 4.064 4.340 0.000 0.000 0.595 4 R C 0.634 176.935 176.300 0.002 0.000 0.241 4 R CA 1.564 57.666 56.100 0.003 0.000 1.835 4 R CB -1.483 28.818 30.300 0.002 0.000 0.891 4 R HN 1.179 nan 8.270 nan 0.000 0.612 5 A N -1.177 121.643 122.820 0.000 0.000 2.631 5 A HA 0.320 4.640 4.320 0.000 0.000 0.258 5 A C 0.309 177.892 177.584 -0.001 0.000 1.027 5 A CA 0.427 52.464 52.037 -0.000 0.000 1.015 5 A CB 0.676 19.676 19.000 -0.000 0.000 1.206 5 A HN 0.443 nan 8.150 nan 0.000 0.556 6 S N -1.449 114.250 115.700 -0.003 0.000 2.649 6 S HA 0.223 4.693 4.470 0.000 0.000 0.246 6 S C 1.346 175.943 174.600 -0.006 0.000 1.057 6 S CA 0.591 58.788 58.200 -0.005 0.000 1.051 6 S CB 0.454 63.650 63.200 -0.007 0.000 1.018 6 S HN 1.282 nan 8.310 nan 0.000 0.569 7 V N 2.057 121.969 119.914 -0.004 0.000 0.686 7 V HA -0.450 3.670 4.120 0.000 0.000 0.092 7 V C 0.389 176.477 176.094 -0.010 0.000 0.889 7 V CA 2.899 65.198 62.300 -0.003 0.000 3.119 7 V CB -1.269 30.555 31.823 0.001 0.000 0.257 7 V HN 0.800 nan 8.190 nan 0.000 0.202 8 K N -1.015 119.379 120.400 -0.009 0.000 5.288 8 K HA -0.229 4.091 4.320 0.000 0.000 0.571 8 K C -0.045 176.541 176.600 -0.024 0.000 2.580 8 K CA 1.020 57.297 56.287 -0.015 0.000 2.030 8 K CB -0.147 32.341 32.500 -0.019 0.000 2.497 8 K HN 1.218 nan 8.250 nan 0.000 0.162 9 K N 2.296 122.680 120.400 -0.026 0.000 2.170 9 K HA 0.142 4.462 4.320 0.000 0.000 0.241 9 K C 1.035 177.578 176.600 -0.093 0.000 1.071 9 K CA 0.576 56.840 56.287 -0.039 0.000 0.822 9 K CB 0.074 32.557 32.500 -0.027 0.000 1.097 9 K HN 0.549 nan 8.250 nan 0.000 0.522 10 L N -2.632 118.498 121.223 -0.156 0.000 2.877 10 L HA 0.194 4.534 4.340 0.000 0.000 0.275 10 L C 0.236 176.936 176.870 -0.283 0.000 1.027 10 L CA 0.154 54.803 54.840 -0.319 0.000 1.135 10 L CB 0.843 42.478 42.059 -0.706 0.000 2.080 10 L HN 0.972 nan 8.230 nan 0.000 0.560 11 C N -1.549 117.657 119.300 -0.157 0.000 3.295 11 C HA 0.383 4.843 4.460 0.000 0.000 0.370 11 C C 1.546 176.552 174.990 0.027 0.000 1.974 11 C CA -0.586 58.424 59.018 -0.014 0.000 1.282 11 C CB 1.233 29.064 27.740 0.152 0.000 2.380 11 C HN 0.502 nan 8.230 nan 0.000 0.443 12 R N 1.015 121.541 120.500 0.045 0.000 2.323 12 R HA 0.184 4.524 4.340 0.000 0.000 0.198 12 R C 0.236 176.561 176.300 0.042 0.000 0.988 12 R CA 0.922 57.042 56.100 0.033 0.000 1.041 12 R CB -0.640 29.676 30.300 0.027 0.000 0.926 12 R HN 0.662 nan 8.270 nan 0.000 0.476 13 N N 0.554 119.296 118.700 0.071 0.000 2.467 13 N HA 0.139 4.879 4.740 0.000 0.000 0.278 13 N C -1.157 174.402 175.510 0.082 0.000 1.306 13 N CA -0.238 52.852 53.050 0.066 0.000 0.905 13 N CB 1.192 39.715 38.487 0.061 0.000 1.236 13 N HN 0.136 nan 8.380 nan 0.000 0.509 14 C N 1.033 120.374 119.300 0.067 0.000 2.335 14 C HA 0.277 4.737 4.460 0.000 0.000 0.318 14 C C 1.587 176.595 174.990 0.030 0.000 1.150 14 C CA -0.774 58.279 59.018 0.057 0.000 1.466 14 C CB 1.287 29.054 27.740 0.046 0.000 2.024 14 C HN 0.371 nan 8.230 nan 0.000 0.429 15 K N 2.648 123.064 120.400 0.026 0.000 2.128 15 K HA 0.370 4.690 4.320 0.000 0.000 0.202 15 K C 0.282 176.890 176.600 0.013 0.000 1.050 15 K CA 0.865 57.162 56.287 0.016 0.000 0.966 15 K CB -0.078 32.430 32.500 0.014 0.000 0.759 15 K HN 0.743 nan 8.250 nan 0.000 0.454 16 I N -0.060 120.519 120.570 0.015 0.000 8.252 16 I HA -0.209 3.961 4.170 0.000 0.000 0.147 16 I C -1.364 174.759 176.117 0.010 0.000 1.853 16 I CA -0.149 61.158 61.300 0.012 0.000 2.037 16 I CB -0.440 37.564 38.000 0.007 0.000 3.797 16 I HN -0.155 nan 8.210 nan 0.000 0.169 17 V N 5.995 125.915 119.914 0.009 0.000 2.925 17 V HA 0.491 4.611 4.120 0.000 0.000 0.311 17 V C -0.189 175.909 176.094 0.006 0.000 1.104 17 V CA -0.808 61.497 62.300 0.007 0.000 0.954 17 V CB 2.246 34.073 31.823 0.008 0.000 1.022 17 V HN 0.643 nan 8.190 nan 0.000 0.427 18 K N 3.482 123.885 120.400 0.005 0.000 2.484 18 K HA 0.485 4.805 4.320 0.000 0.000 0.226 18 K C -0.515 176.087 176.600 0.003 0.000 1.031 18 K CA -0.517 55.773 56.287 0.004 0.000 1.026 18 K CB 0.454 32.956 32.500 0.003 0.000 1.412 18 K HN 0.618 nan 8.250 nan 0.000 0.492 19 R N 3.233 123.736 120.500 0.004 0.000 2.215 19 R HA 0.161 4.501 4.340 0.000 0.000 0.337 19 R C -0.847 175.455 176.300 0.003 0.000 1.010 19 R CA -0.568 55.534 56.100 0.003 0.000 0.871 19 R CB 0.628 30.930 30.300 0.004 0.000 1.134 19 R HN 0.651 nan 8.270 nan 0.000 0.477 20 D N 2.256 122.657 120.400 0.002 0.000 2.873 20 D HA -0.152 4.488 4.640 0.000 0.000 0.228 20 D C 0.818 177.119 176.300 0.002 0.000 1.122 20 D CA 1.211 55.213 54.000 0.002 0.000 0.758 20 D CB -1.017 39.785 40.800 0.002 0.000 1.094 20 D HN 1.056 nan 8.370 nan 0.000 0.434 21 G N -1.003 107.799 108.800 0.002 0.000 2.196 21 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 21 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 21 G C 0.535 175.437 174.900 0.002 0.000 0.975 21 G CA 0.444 45.545 45.100 0.002 0.000 0.648 21 G HN 0.694 nan 8.290 nan 0.000 0.538 22 V N 2.395 122.310 119.914 0.003 0.000 2.153 22 V HA 0.320 4.440 4.120 0.000 0.000 0.250 22 V C 1.255 177.352 176.094 0.004 0.000 1.334 22 V CA -0.573 61.729 62.300 0.003 0.000 1.249 22 V CB 0.235 32.061 31.823 0.004 0.000 1.371 22 V HN 0.371 nan 8.190 nan 0.000 0.498 23 I N 4.751 125.324 120.570 0.003 0.000 2.872 23 I HA -0.006 4.164 4.170 0.000 0.000 0.287 23 I C 0.999 177.119 176.117 0.005 0.000 1.197 23 I CA 0.793 62.095 61.300 0.004 0.000 1.390 23 I CB -0.155 37.847 38.000 0.003 0.000 1.400 23 I HN 0.565 nan 8.210 nan 0.000 0.544 24 R N 4.427 124.932 120.500 0.007 0.000 2.981 24 R HA 0.854 5.194 4.340 0.000 0.000 0.228 24 R C -1.185 175.123 176.300 0.013 0.000 1.421 24 R CA -0.926 55.180 56.100 0.010 0.000 1.073 24 R CB 1.586 31.893 30.300 0.011 0.000 1.568 24 R HN 0.276 nan 8.270 nan 0.000 0.514 25 V N 2.214 122.139 119.914 0.019 0.000 2.711 25 V HA 0.412 4.532 4.120 0.000 0.000 0.304 25 V C -1.350 174.767 176.094 0.038 0.000 1.097 25 V CA -0.694 61.622 62.300 0.027 0.000 0.906 25 V CB 2.079 33.919 31.823 0.028 0.000 1.015 25 V HN 0.486 nan 8.190 nan 0.000 0.427 26 I N 2.871 123.465 120.570 0.039 0.000 2.436 26 I HA 0.539 4.709 4.170 0.000 0.000 0.289 26 I C -0.306 175.841 176.117 0.050 0.000 1.010 26 I CA -0.554 60.768 61.300 0.037 0.000 1.098 26 I CB 1.309 39.322 38.000 0.021 0.000 1.266 26 I HN 0.660 nan 8.210 nan 0.000 0.434 27 C N 4.628 123.957 119.300 0.047 0.000 2.298 27 C HA 0.477 4.937 4.460 0.000 0.000 0.323 27 C C 1.578 176.551 174.990 -0.027 0.000 1.284 27 C CA -0.131 58.910 59.018 0.038 0.000 1.577 27 C CB 0.843 28.604 27.740 0.035 0.000 2.249 27 C HN 0.923 nan 8.230 nan 0.000 0.497 28 S N 3.327 119.019 115.700 -0.014 0.000 2.607 28 S HA 0.052 4.522 4.470 0.000 0.000 0.224 28 S C 1.382 175.953 174.600 -0.049 0.000 0.969 28 S CA 0.850 59.035 58.200 -0.024 0.000 0.927 28 S CB 0.119 63.314 63.200 -0.008 0.000 0.772 28 S HN 0.952 nan 8.310 nan 0.000 0.533 29 A N 1.584 124.353 122.820 -0.086 0.000 2.134 29 A HA 0.310 4.630 4.320 0.000 0.000 0.223 29 A C 0.589 178.058 177.584 -0.191 0.000 1.738 29 A CA 0.074 52.043 52.037 -0.114 0.000 0.722 29 A CB 0.156 19.102 19.000 -0.090 0.000 1.346 29 A HN 0.241 nan 8.150 nan 0.000 0.557 30 E N 0.136 120.094 120.200 -0.404 0.000 2.156 30 E HA 0.328 4.678 4.350 0.000 0.000 0.279 30 E C -2.110 174.272 176.600 -0.364 0.000 0.965 30 E CA -1.926 54.218 56.400 -0.426 0.000 0.789 30 E CB 1.429 30.789 29.700 -0.567 0.000 1.098 30 E HN 0.091 nan 8.360 nan 0.000 0.397 31 P HA -0.121 nan 4.420 nan 0.000 0.218 31 P C 0.907 178.187 177.300 -0.033 0.000 1.149 31 P CA 1.218 64.270 63.100 -0.080 0.000 0.817 31 P CB 0.371 32.042 31.700 -0.047 0.000 0.785 32 K N -0.881 119.506 120.400 -0.022 0.000 2.089 32 K HA -0.227 4.093 4.320 0.000 0.000 0.210 32 K C 1.984 178.678 176.600 0.156 0.000 1.048 32 K CA 1.570 57.897 56.287 0.067 0.000 0.926 32 K CB -0.901 31.658 32.500 0.098 0.000 0.714 32 K HN 0.463 nan 8.250 nan 0.000 0.448 33 H N 0.681 119.751 119.070 -0.000 0.000 2.457 33 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 33 H C 0.847 176.175 175.328 -0.000 0.000 1.092 33 H CA 0.163 56.211 56.048 -0.000 0.000 1.309 33 H CB -0.034 29.728 29.762 -0.000 0.000 1.382 33 H HN 0.082 nan 8.280 nan 0.000 0.535 34 K N 2.508 122.979 120.400 0.117 0.000 2.160 34 K HA -0.058 4.262 4.320 0.000 0.000 0.263 34 K C -0.598 176.030 176.600 0.047 0.000 1.120 34 K CA 0.104 56.427 56.287 0.061 0.000 1.115 34 K CB 0.141 32.658 32.500 0.030 0.000 0.971 34 K HN 0.316 nan 8.250 nan 0.000 0.400 35 Q N 2.146 121.971 119.800 0.042 0.000 2.252 35 Q HA 0.473 4.813 4.340 0.000 0.000 0.256 35 Q C 0.147 176.158 176.000 0.019 0.000 1.020 35 Q CA -0.889 54.930 55.803 0.026 0.000 0.913 35 Q CB 2.185 30.935 28.738 0.020 0.000 1.286 35 Q HN 0.481 nan 8.270 nan 0.000 0.480 36 R N -0.381 120.126 120.500 0.013 0.000 2.755 36 R HA 0.153 4.493 4.340 0.000 0.000 0.099 36 R C -0.675 175.629 176.300 0.007 0.000 0.950 36 R CA -0.444 55.662 56.100 0.010 0.000 0.769 36 R CB 0.316 30.621 30.300 0.009 0.000 0.657 36 R HN 0.642 nan 8.270 nan 0.000 0.357 37 Q N 1.584 121.387 119.800 0.006 0.000 3.359 37 Q HA -0.055 4.285 4.340 0.000 0.000 0.378 37 Q C -1.057 174.945 176.000 0.003 0.000 1.043 37 Q CA 1.314 57.119 55.803 0.004 0.000 1.248 37 Q CB -0.247 28.493 28.738 0.003 0.000 0.987 37 Q HN 0.615 nan 8.270 nan 0.000 0.436 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000