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 3cf5_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRSSVKKM CDNCKVVRRH GRVLVICSNV KHKQRQG 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 0.000 176.311 176.300 0.018 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 0.015 0.000 1.302 2 K N 3.188 123.601 120.400 0.021 0.000 2.530 2 K HA 0.692 5.012 4.320 0.000 0.000 0.230 2 K C -1.707 174.901 176.600 0.014 0.000 1.002 2 K CA -0.499 55.800 56.287 0.020 0.000 1.014 2 K CB 1.107 33.624 32.500 0.028 0.000 1.286 2 K HN 0.596 nan 8.250 nan 0.000 0.480 3 V N 5.359 125.279 119.914 0.010 0.000 2.356 3 V HA 0.287 4.407 4.120 0.000 0.000 0.258 3 V C 0.075 176.171 176.094 0.004 0.000 1.065 3 V CA -0.222 62.081 62.300 0.007 0.000 0.935 3 V CB 0.177 32.004 31.823 0.006 0.000 1.061 3 V HN 0.616 nan 8.190 nan 0.000 0.484 4 R N 2.448 122.949 120.500 0.003 0.000 2.740 4 R HA 0.413 4.753 4.340 0.000 0.000 0.282 4 R C 1.191 177.489 176.300 -0.003 0.000 0.969 4 R CA -0.480 55.620 56.100 -0.000 0.000 0.918 4 R CB 1.763 32.063 30.300 -0.001 0.000 1.175 4 R HN 0.509 nan 8.270 nan 0.000 0.464 5 S N 0.422 116.120 115.700 -0.004 0.000 2.402 5 S HA -0.062 4.408 4.470 0.000 0.000 0.229 5 S C 0.777 175.373 174.600 -0.007 0.000 1.021 5 S CA 1.104 59.300 58.200 -0.006 0.000 0.974 5 S CB 0.119 63.315 63.200 -0.005 0.000 0.800 5 S HN 0.466 nan 8.310 nan 0.000 0.484 6 S N 1.575 117.271 115.700 -0.008 0.000 2.543 6 S HA 0.482 4.952 4.470 0.000 0.000 0.299 6 S C -0.816 173.776 174.600 -0.013 0.000 1.125 6 S CA -0.540 57.654 58.200 -0.010 0.000 1.098 6 S CB 0.548 63.742 63.200 -0.010 0.000 1.063 6 S HN 0.179 nan 8.310 nan 0.000 0.493 7 V N 7.460 127.366 119.914 -0.013 0.000 2.385 7 V HA 0.483 4.603 4.120 0.000 0.000 0.269 7 V C 0.024 176.105 176.094 -0.022 0.000 1.043 7 V CA -0.191 62.099 62.300 -0.016 0.000 0.906 7 V CB 0.672 32.489 31.823 -0.011 0.000 0.995 7 V HN 0.804 nan 8.190 nan 0.000 0.467 8 K N 3.796 124.176 120.400 -0.033 0.000 2.532 8 K HA 0.697 5.017 4.320 0.000 0.000 0.265 8 K C -1.024 175.536 176.600 -0.067 0.000 0.948 8 K CA -1.343 54.919 56.287 -0.041 0.000 0.842 8 K CB 1.709 34.187 32.500 -0.036 0.000 1.392 8 K HN 0.143 nan 8.250 nan 0.000 0.436 9 K N 0.856 121.215 120.400 -0.068 0.000 2.505 9 K HA -0.044 4.276 4.320 0.000 0.000 0.272 9 K C 0.397 176.896 176.600 -0.168 0.000 0.963 9 K CA 0.998 57.225 56.287 -0.100 0.000 0.932 9 K CB 0.000 32.461 32.500 -0.066 0.000 0.924 9 K HN 0.771 nan 8.250 nan 0.000 0.520 10 M N -0.832 118.599 119.600 -0.281 0.000 2.215 10 M HA 0.148 4.628 4.480 0.000 0.000 0.391 10 M C -1.002 175.114 176.300 -0.306 0.000 0.914 10 M CA -0.282 54.755 55.300 -0.438 0.000 1.035 10 M CB 0.580 32.604 32.600 -0.960 0.000 1.944 10 M HN 0.768 nan 8.290 nan 0.000 0.656 11 C N -2.702 116.513 119.300 -0.142 0.000 3.034 11 C HA 0.284 4.744 4.460 0.000 0.000 0.336 11 C C -1.177 173.823 174.990 0.018 0.000 1.304 11 C CA -1.143 57.884 59.018 0.015 0.000 1.197 11 C CB 0.477 28.326 27.740 0.180 0.000 1.373 11 C HN 0.322 nan 8.230 nan 0.000 0.459 12 D N 2.123 122.541 120.400 0.030 0.000 2.941 12 D HA 0.208 4.848 4.640 0.000 0.000 0.236 12 D C 0.907 177.226 176.300 0.032 0.000 1.147 12 D CA 0.619 54.632 54.000 0.022 0.000 0.975 12 D CB -0.204 40.607 40.800 0.018 0.000 1.162 12 D HN 0.513 nan 8.370 nan 0.000 0.444 13 N N -1.014 117.712 118.700 0.044 0.000 2.026 13 N HA -0.027 4.713 4.740 0.000 0.000 0.239 13 N C -0.262 175.277 175.510 0.049 0.000 1.283 13 N CA -0.110 52.971 53.050 0.051 0.000 0.816 13 N CB 0.224 38.755 38.487 0.074 0.000 1.263 13 N HN 0.144 nan 8.380 nan 0.000 0.470 14 C N 4.112 123.438 119.300 0.043 0.000 2.738 14 C HA 0.064 4.524 4.460 0.000 0.000 0.390 14 C C 0.829 175.825 174.990 0.010 0.000 1.311 14 C CA -0.242 58.788 59.018 0.020 0.000 1.385 14 C CB -2.083 25.633 27.740 -0.040 0.000 2.175 14 C HN -0.006 nan 8.230 nan 0.000 0.607 15 K N 2.496 122.907 120.400 0.018 0.000 2.231 15 K HA 0.250 4.570 4.320 0.000 0.000 0.275 15 K C -0.245 176.361 176.600 0.009 0.000 1.105 15 K CA -0.285 56.009 56.287 0.012 0.000 0.931 15 K CB 0.660 33.169 32.500 0.015 0.000 1.296 15 K HN 0.431 nan 8.250 nan 0.000 0.446 16 V N 4.718 124.634 119.914 0.003 0.000 2.409 16 V HA -0.022 4.098 4.120 0.000 0.000 0.270 16 V C 0.405 176.501 176.094 0.005 0.000 1.019 16 V CA 0.030 62.330 62.300 0.001 0.000 1.066 16 V CB 0.158 31.979 31.823 -0.005 0.000 1.021 16 V HN 0.363 nan 8.190 nan 0.000 0.476 17 V N 6.537 126.456 119.914 0.008 0.000 2.975 17 V HA 0.619 4.739 4.120 0.000 0.000 0.318 17 V C 0.257 176.358 176.094 0.012 0.000 1.077 17 V CA -1.128 61.179 62.300 0.011 0.000 1.000 17 V CB 2.253 34.085 31.823 0.014 0.000 1.066 17 V HN 0.629 nan 8.190 nan 0.000 0.452 18 R N 2.335 122.844 120.500 0.015 0.000 2.477 18 R HA 0.431 4.771 4.340 0.000 0.000 0.285 18 R C 0.202 176.520 176.300 0.030 0.000 1.415 18 R CA -0.308 55.802 56.100 0.017 0.000 1.446 18 R CB 0.774 31.082 30.300 0.013 0.000 1.110 18 R HN 0.674 nan 8.270 nan 0.000 0.590 19 R N -0.064 120.459 120.500 0.038 0.000 2.743 19 R HA 0.091 4.431 4.340 0.000 0.000 0.167 19 R C 0.196 176.560 176.300 0.107 0.000 0.873 19 R CA -0.629 55.508 56.100 0.062 0.000 1.366 19 R CB -0.137 30.199 30.300 0.059 0.000 0.940 19 R HN 0.318 nan 8.270 nan 0.000 0.545 20 H N 0.619 119.689 119.070 0.002 0.000 3.226 20 H HA 0.008 4.564 4.556 -0.000 0.000 0.260 20 H C 0.684 176.012 175.328 0.001 0.000 0.967 20 H CA 0.575 56.624 56.048 0.001 0.000 1.435 20 H CB -0.675 29.088 29.762 0.001 0.000 1.533 20 H HN 0.782 nan 8.280 nan 0.000 0.525 21 G N 4.448 113.183 108.800 -0.108 0.000 2.468 21 G HA2 -0.349 3.611 3.960 0.000 0.000 0.311 21 G HA3 -0.349 3.611 3.960 0.000 0.000 0.311 21 G C 0.526 175.361 174.900 -0.107 0.000 0.942 21 G CA 1.138 46.141 45.100 -0.162 0.000 0.893 21 G HN 0.794 nan 8.290 nan 0.000 0.513 22 R N -1.531 118.941 120.500 -0.046 0.000 2.725 22 R HA 0.596 4.936 4.340 0.000 0.000 0.277 22 R C -0.492 175.804 176.300 -0.007 0.000 0.987 22 R CA -0.689 55.395 56.100 -0.026 0.000 0.901 22 R CB 1.826 32.118 30.300 -0.014 0.000 1.207 22 R HN 0.139 nan 8.270 nan 0.000 0.463 23 V N 5.275 125.184 119.914 -0.008 0.000 2.407 23 V HA 0.481 4.601 4.120 0.000 0.000 0.278 23 V C -0.394 175.700 176.094 0.001 0.000 1.037 23 V CA -0.528 61.771 62.300 -0.003 0.000 0.900 23 V CB 0.874 32.693 31.823 -0.007 0.000 0.983 23 V HN 0.532 nan 8.190 nan 0.000 0.459 24 L N 4.696 125.922 121.223 0.006 0.000 2.183 24 L HA 0.774 5.114 4.340 0.000 0.000 0.253 24 L C -0.394 176.481 176.870 0.008 0.000 1.048 24 L CA -0.797 54.049 54.840 0.009 0.000 0.890 24 L CB 1.993 44.061 42.059 0.015 0.000 1.476 24 L HN 0.329 nan 8.230 nan 0.000 0.455 25 V N 1.893 121.816 119.914 0.014 0.000 2.595 25 V HA 0.362 4.482 4.120 0.000 0.000 0.269 25 V C -0.691 175.421 176.094 0.031 0.000 0.982 25 V CA -0.379 61.931 62.300 0.016 0.000 0.873 25 V CB 1.282 33.111 31.823 0.009 0.000 1.051 25 V HN 0.592 nan 8.190 nan 0.000 0.466 26 I N 1.952 122.540 120.570 0.029 0.000 2.301 26 I HA 0.728 4.898 4.170 0.000 0.000 0.292 26 I C -0.110 176.034 176.117 0.045 0.000 1.046 26 I CA -0.019 61.302 61.300 0.034 0.000 1.282 26 I CB 0.954 38.968 38.000 0.024 0.000 1.409 26 I HN 0.586 nan 8.210 nan 0.000 0.484 27 C N 5.224 124.564 119.300 0.068 0.000 2.455 27 C HA 0.489 4.949 4.460 0.000 0.000 0.320 27 C C 1.917 176.945 174.990 0.062 0.000 1.226 27 C CA 0.314 59.390 59.018 0.096 0.000 1.569 27 C CB 1.620 29.486 27.740 0.209 0.000 2.200 27 C HN 1.051 nan 8.230 nan 0.000 0.491 28 S N 3.585 119.313 115.700 0.048 0.000 2.389 28 S HA -0.244 4.226 4.470 0.000 0.000 0.231 28 S C 0.695 175.287 174.600 -0.012 0.000 1.052 28 S CA 1.738 59.947 58.200 0.016 0.000 1.053 28 S CB -0.675 62.534 63.200 0.015 0.000 0.886 28 S HN 0.965 nan 8.310 nan 0.000 0.456 29 N N 1.377 120.053 118.700 -0.040 0.000 2.472 29 N HA 0.160 4.900 4.740 0.000 0.000 0.277 29 N C 1.227 176.682 175.510 -0.093 0.000 1.081 29 N CA 0.361 53.324 53.050 -0.145 0.000 0.973 29 N CB 1.949 40.189 38.487 -0.411 0.000 1.105 29 N HN 0.222 nan 8.380 nan 0.000 0.470 30 V N 2.816 122.687 119.914 -0.072 0.000 2.407 30 V HA -0.061 4.059 4.120 0.000 0.000 0.245 30 V C 1.739 177.831 176.094 -0.004 0.000 1.041 30 V CA 1.146 63.433 62.300 -0.021 0.000 1.040 30 V CB -0.698 31.115 31.823 -0.017 0.000 0.671 30 V HN 0.472 nan 8.190 nan 0.000 0.455 31 K N 0.202 120.575 120.400 -0.045 0.000 2.362 31 K HA -0.134 4.186 4.320 0.000 0.000 0.202 31 K C 1.889 178.554 176.600 0.109 0.000 1.045 31 K CA 1.732 58.021 56.287 0.003 0.000 0.936 31 K CB -0.949 31.536 32.500 -0.025 0.000 0.747 31 K HN 0.753 nan 8.250 nan 0.000 0.467 32 H N 0.096 119.166 119.070 0.002 0.000 2.535 32 H HA 0.109 4.665 4.556 0.000 0.000 0.273 32 H C -0.110 175.220 175.328 0.002 0.000 0.983 32 H CA -0.303 55.745 56.048 0.002 0.000 1.238 32 H CB 0.314 30.077 29.762 0.002 0.000 1.412 32 H HN 0.014 nan 8.280 nan 0.000 0.562 33 K N 2.729 123.201 120.400 0.120 0.000 2.367 33 K HA -0.053 4.267 4.320 0.000 0.000 0.275 33 K C -0.050 176.580 176.600 0.050 0.000 1.125 33 K CA 0.500 56.827 56.287 0.067 0.000 1.133 33 K CB 0.344 32.869 32.500 0.042 0.000 0.875 33 K HN 0.389 nan 8.250 nan 0.000 0.467 34 Q N 1.827 121.649 119.800 0.037 0.000 2.385 34 Q HA 0.597 4.937 4.340 0.000 0.000 0.262 34 Q C -0.682 175.328 176.000 0.015 0.000 1.050 34 Q CA -1.024 54.792 55.803 0.021 0.000 0.903 34 Q CB 2.027 30.770 28.738 0.008 0.000 1.325 34 Q HN 0.371 nan 8.270 nan 0.000 0.485 35 R N 0.249 120.755 120.500 0.010 0.000 4.200 35 R HA -0.008 4.332 4.340 0.000 0.000 0.288 35 R C -0.180 176.122 176.300 0.004 0.000 1.035 35 R CA 0.063 56.168 56.100 0.008 0.000 1.305 35 R CB 0.503 30.810 30.300 0.011 0.000 1.269 35 R HN 0.738 nan 8.270 nan 0.000 0.508 36 Q N 0.434 120.233 119.800 -0.001 0.000 2.152 36 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 36 Q C 0.963 176.961 176.000 -0.003 0.000 0.985 36 Q CA 1.784 57.584 55.803 -0.004 0.000 0.863 36 Q CB 0.155 28.888 28.738 -0.008 0.000 0.904 36 Q HN 0.627 nan 8.270 nan 0.000 0.422 37 G N 0.000 108.798 108.800 -0.003 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925