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 2hvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQXLAIEAT PANLKALEAQ DATA SEQUENCE KQ 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 K N 2.394 122.844 120.400 0.082 0.000 2.276 2 K HA 0.675 4.992 4.320 -0.005 0.000 0.283 2 K C -0.883 175.774 176.600 0.096 0.000 1.044 2 K CA -0.545 55.792 56.287 0.084 0.000 0.944 2 K CB 1.080 33.620 32.500 0.068 0.000 1.012 2 K HN 0.695 nan 8.250 nan 0.000 0.472 3 V N 1.726 121.691 119.914 0.085 0.000 3.040 3 V HA 0.593 4.710 4.120 -0.005 0.000 0.312 3 V C -0.586 175.523 176.094 0.025 0.000 1.115 3 V CA -1.083 61.245 62.300 0.047 0.000 0.998 3 V CB 1.626 33.416 31.823 -0.055 0.000 1.042 3 V HN 0.651 nan 8.190 nan 0.000 0.433 4 I N 2.459 123.024 120.570 -0.008 0.000 2.330 4 I HA 0.420 4.587 4.170 -0.005 0.000 0.289 4 I C -0.778 175.322 176.117 -0.028 0.000 1.001 4 I CA -0.176 61.145 61.300 0.035 0.000 1.193 4 I CB 1.158 39.175 38.000 0.028 0.000 1.345 4 I HN 0.504 nan 8.210 nan 0.000 0.461 5 F N 6.059 126.042 119.950 0.054 0.000 2.467 5 F HA 0.194 4.716 4.527 -0.009 0.000 0.362 5 F C 1.158 176.975 175.800 0.028 0.000 1.090 5 F CA -0.031 57.996 58.000 0.045 0.000 1.202 5 F CB 0.696 39.723 39.000 0.044 0.000 1.113 5 F HN 0.416 nan 8.300 nan 0.000 0.541 6 L N 2.652 123.948 121.223 0.122 0.000 2.477 6 L HA 0.180 4.517 4.340 -0.005 0.000 0.220 6 L C 0.334 177.263 176.870 0.097 0.000 1.106 6 L CA 0.609 55.497 54.840 0.080 0.000 0.851 6 L CB -0.228 41.843 42.059 0.021 0.000 0.994 6 L HN 0.472 nan 8.230 nan 0.000 0.462 7 K N -0.484 120.007 120.400 0.152 0.000 2.532 7 K HA 0.301 4.617 4.320 -0.005 0.000 0.265 7 K C -1.439 175.269 176.600 0.180 0.000 0.948 7 K CA -1.011 55.351 56.287 0.125 0.000 0.842 7 K CB 2.170 34.716 32.500 0.078 0.000 1.392 7 K HN -0.285 nan 8.250 nan 0.000 0.436 8 D N 1.201 121.663 120.400 0.102 0.000 2.443 8 D HA 0.142 4.779 4.640 -0.005 0.000 0.239 8 D C -0.720 175.650 176.300 0.116 0.000 1.136 8 D CA 0.235 54.273 54.000 0.063 0.000 0.879 8 D CB 0.889 41.706 40.800 0.029 0.000 1.195 8 D HN 0.033 nan 8.370 nan 0.000 0.443 9 V N 3.528 123.505 119.914 0.105 0.000 2.419 9 V HA 0.127 4.244 4.120 -0.005 0.000 0.287 9 V C 0.186 176.345 176.094 0.109 0.000 1.017 9 V CA -0.951 61.469 62.300 0.201 0.000 0.844 9 V CB 1.317 33.392 31.823 0.419 0.000 1.011 9 V HN 0.375 nan 8.190 nan 0.000 0.429 10 K N 3.000 123.457 120.400 0.094 0.000 2.491 10 K HA 0.294 4.611 4.320 -0.005 0.000 0.279 10 K C 1.345 177.966 176.600 0.035 0.000 1.026 10 K CA 1.089 57.401 56.287 0.042 0.000 1.070 10 K CB 0.293 32.818 32.500 0.042 0.000 0.887 10 K HN 1.133 nan 8.250 nan 0.000 0.481 11 G N 2.370 111.163 108.800 -0.011 0.000 2.199 11 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.254 11 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.254 11 G C 0.796 175.666 174.900 -0.050 0.000 0.982 11 G CA 0.296 45.378 45.100 -0.029 0.000 0.632 11 G HN 0.574 nan 8.290 nan 0.000 0.529 12 K N -0.490 119.885 120.400 -0.042 0.000 2.485 12 K HA 0.453 4.770 4.320 -0.005 0.000 0.200 12 K C 1.029 177.473 176.600 -0.261 0.000 1.352 12 K CA 1.129 57.391 56.287 -0.042 0.000 0.953 12 K CB 1.286 33.894 32.500 0.180 0.000 1.387 12 K HN 1.186 nan 8.250 nan 0.000 0.512 13 G N 0.893 109.377 108.800 -0.526 0.000 2.466 13 G HA2 0.432 4.389 3.960 -0.005 0.000 0.291 13 G HA3 0.432 4.389 3.960 -0.005 0.000 0.291 13 G C -1.772 172.671 174.900 -0.762 0.000 1.460 13 G CA -0.685 43.749 45.100 -1.109 0.000 0.791 13 G HN -0.102 nan 8.290 nan 0.000 0.505 14 K N 0.301 120.370 120.400 -0.552 0.000 2.259 14 K HA 0.412 4.729 4.320 -0.005 0.000 0.249 14 K C -0.080 176.477 176.600 -0.072 0.000 0.942 14 K CA -0.932 55.227 56.287 -0.213 0.000 0.816 14 K CB 2.698 35.123 32.500 -0.125 0.000 1.155 14 K HN 0.545 nan 8.250 nan 0.000 0.428 15 K N 0.666 121.086 120.400 0.034 0.000 2.530 15 K HA -0.129 4.187 4.320 -0.005 0.000 0.280 15 K C 0.679 177.331 176.600 0.087 0.000 1.004 15 K CA 1.670 58.020 56.287 0.104 0.000 1.071 15 K CB -0.115 32.426 32.500 0.069 0.000 0.876 15 K HN 0.816 nan 8.250 nan 0.000 0.487 16 G N 2.864 111.739 108.800 0.126 0.000 2.258 16 G HA2 -0.256 3.700 3.960 -0.005 0.000 0.233 16 G HA3 -0.256 3.700 3.960 -0.005 0.000 0.233 16 G C -0.279 174.685 174.900 0.107 0.000 1.006 16 G CA 0.123 45.279 45.100 0.093 0.000 0.620 16 G HN 0.690 nan 8.290 nan 0.000 0.511 17 E N 0.362 120.639 120.200 0.129 0.000 2.392 17 E HA 0.476 4.823 4.350 -0.005 0.000 0.264 17 E C 0.074 176.812 176.600 0.229 0.000 1.024 17 E CA 0.108 56.586 56.400 0.131 0.000 0.903 17 E CB 0.974 30.700 29.700 0.042 0.000 0.963 17 E HN 0.422 nan 8.360 nan 0.000 0.432 18 I N 3.687 124.354 120.570 0.161 0.000 2.382 18 I HA 0.297 4.463 4.170 -0.005 0.000 0.286 18 I C -0.158 176.051 176.117 0.153 0.000 1.002 18 I CA -0.446 60.948 61.300 0.158 0.000 1.135 18 I CB 0.782 38.839 38.000 0.096 0.000 1.288 18 I HN 0.478 nan 8.210 nan 0.000 0.448 19 K N 3.483 124.002 120.400 0.199 0.000 2.607 19 K HA 0.415 4.731 4.320 -0.005 0.000 0.287 19 K C -1.450 175.251 176.600 0.168 0.000 0.996 19 K CA -1.030 55.357 56.287 0.168 0.000 0.876 19 K CB 1.410 34.009 32.500 0.165 0.000 1.496 19 K HN 0.289 nan 8.250 nan 0.000 0.415 20 N N 0.666 119.438 118.700 0.120 0.000 2.520 20 N HA 0.353 5.090 4.740 -0.005 0.000 0.273 20 N C -0.802 174.777 175.510 0.115 0.000 1.155 20 N CA -0.230 52.880 53.050 0.100 0.000 0.967 20 N CB 1.246 39.773 38.487 0.066 0.000 1.092 20 N HN 0.609 nan 8.380 nan 0.000 0.457 21 V N 0.123 120.101 119.914 0.107 0.000 3.160 21 V HA 0.880 4.996 4.120 -0.005 0.000 0.310 21 V C -0.128 176.008 176.094 0.071 0.000 1.181 21 V CA -1.368 60.996 62.300 0.107 0.000 1.047 21 V CB 0.944 32.882 31.823 0.192 0.000 1.068 21 V HN 0.779 nan 8.190 nan 0.000 0.441 22 A N 0.964 123.819 122.820 0.060 0.000 2.546 22 A HA 0.253 4.570 4.320 -0.005 0.000 0.243 22 A C 0.857 178.481 177.584 0.066 0.000 1.063 22 A CA 0.524 52.595 52.037 0.056 0.000 0.757 22 A CB -0.443 18.584 19.000 0.046 0.000 0.991 22 A HN 1.002 nan 8.150 nan 0.000 0.503 23 D N 2.904 123.327 120.400 0.038 0.000 2.104 23 D HA -0.124 4.513 4.640 -0.005 0.000 0.194 23 D C 2.118 178.416 176.300 -0.002 0.000 0.994 23 D CA 2.090 56.099 54.000 0.016 0.000 0.830 23 D CB -0.480 40.338 40.800 0.030 0.000 0.959 23 D HN 0.710 nan 8.370 nan 0.000 0.452 24 G N -0.659 108.160 108.800 0.032 0.000 2.422 24 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.218 24 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.218 24 G C 1.592 176.518 174.900 0.042 0.000 1.146 24 G CA 0.664 45.784 45.100 0.033 0.000 0.769 24 G HN 0.306 nan 8.290 nan 0.000 0.547 25 Y N 1.791 122.059 120.300 -0.052 0.000 2.220 25 Y HA 0.148 4.696 4.550 -0.004 0.000 0.291 25 Y C 2.909 178.742 175.900 -0.112 0.000 1.129 25 Y CA 1.138 59.224 58.100 -0.024 0.000 1.161 25 Y CB -0.333 38.132 38.460 0.008 0.000 0.997 25 Y HN 0.241 nan 8.280 nan 0.000 0.522 26 A N 0.592 123.276 122.820 -0.227 0.000 1.865 26 A HA -0.269 4.048 4.320 -0.005 0.000 0.217 26 A C 2.271 179.284 177.584 -0.952 0.000 1.191 26 A CA 2.010 53.583 52.037 -0.774 0.000 0.623 26 A CB -1.108 17.392 19.000 -0.833 0.000 0.826 26 A HN 0.616 nan 8.150 nan 0.000 0.444 27 N N 0.205 118.623 118.700 -0.470 0.000 2.106 27 N HA -0.127 4.610 4.740 -0.005 0.000 0.188 27 N C 1.216 176.669 175.510 -0.095 0.000 1.029 27 N CA 1.635 54.580 53.050 -0.176 0.000 0.848 27 N CB -0.433 38.044 38.487 -0.017 0.000 1.007 27 N HN 0.504 nan 8.380 nan 0.000 0.423 28 N N -0.966 117.679 118.700 -0.092 0.000 2.424 28 N HA -0.036 4.701 4.740 -0.005 0.000 0.178 28 N C 0.685 176.205 175.510 0.017 0.000 1.060 28 N CA 0.356 53.393 53.050 -0.022 0.000 0.901 28 N CB 0.283 38.770 38.487 0.001 0.000 0.979 28 N HN 0.267 nan 8.380 nan 0.000 0.451 29 F N 0.503 120.268 119.950 -0.308 0.000 2.268 29 F HA 0.302 4.830 4.527 0.003 0.000 0.262 29 F C 1.807 177.406 175.800 -0.334 0.000 0.910 29 F CA -0.090 57.701 58.000 -0.347 0.000 1.142 29 F CB -0.520 38.146 39.000 -0.556 0.000 1.229 29 F HN -0.274 nan 8.300 nan 0.000 0.781 30 L N 0.055 120.877 121.223 -0.669 0.000 1.994 30 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 30 L C 2.505 179.192 176.870 -0.304 0.000 1.071 30 L CA 1.996 56.449 54.840 -0.645 0.000 0.745 30 L CB -0.976 40.738 42.059 -0.574 0.000 0.892 30 L HN 0.178 nan 8.230 nan 0.000 0.431 31 F N 0.093 119.888 119.950 -0.260 0.000 2.146 31 F HA -0.203 4.320 4.527 -0.007 0.000 0.298 31 F C 2.660 178.361 175.800 -0.165 0.000 1.096 31 F CA 0.466 58.355 58.000 -0.184 0.000 1.275 31 F CB -0.187 38.738 39.000 -0.125 0.000 1.008 31 F HN -0.004 nan 8.300 nan 0.000 0.480 32 K N 0.424 120.835 120.400 0.018 0.000 2.147 32 K HA -0.125 4.191 4.320 -0.005 0.000 0.205 32 K C 0.870 177.431 176.600 -0.065 0.000 1.049 32 K CA 1.039 57.317 56.287 -0.015 0.000 0.936 32 K CB -0.082 32.415 32.500 -0.006 0.000 0.722 32 K HN 0.094 nan 8.250 nan 0.000 0.446 36 A N 1.059 123.793 122.820 -0.144 0.000 2.610 36 A HA 0.870 5.186 4.320 -0.005 0.000 0.291 36 A C -1.580 176.033 177.584 0.048 0.000 1.086 36 A CA -0.451 51.490 52.037 -0.159 0.000 0.677 36 A CB 1.806 20.506 19.000 -0.499 0.000 1.278 36 A HN 0.199 nan 8.150 nan 0.000 0.414 37 I N -2.079 118.490 120.570 -0.001 0.000 2.892 37 I HA 0.676 4.843 4.170 -0.005 0.000 0.306 37 I C -0.063 176.001 176.117 -0.089 0.000 1.078 37 I CA -0.745 60.474 61.300 -0.136 0.000 1.032 37 I CB 1.890 39.792 38.000 -0.163 0.000 1.229 37 I HN 0.790 nan 8.210 nan 0.000 0.435 38 E N 2.309 122.289 120.200 -0.365 0.000 2.414 38 E HA 0.214 4.561 4.350 -0.005 0.000 0.263 38 E C 0.124 176.694 176.600 -0.051 0.000 1.000 38 E CA -0.255 56.071 56.400 -0.124 0.000 0.914 38 E CB 1.132 30.681 29.700 -0.251 0.000 0.948 38 E HN 0.787 nan 8.360 nan 0.000 0.444 39 A N 4.472 127.302 122.820 0.018 0.000 3.074 39 A HA 0.089 4.406 4.320 -0.005 0.000 0.251 39 A C 0.387 177.973 177.584 0.004 0.000 1.695 39 A CA -0.080 51.965 52.037 0.013 0.000 1.343 39 A CB -0.892 18.132 19.000 0.040 0.000 1.078 39 A HN 0.584 nan 8.150 nan 0.000 0.644 40 T N -3.135 111.408 114.554 -0.018 0.000 2.899 40 T HA 0.440 4.787 4.350 -0.005 0.000 0.284 40 T C -1.762 172.928 174.700 -0.015 0.000 1.004 40 T CA -1.689 60.401 62.100 -0.017 0.000 1.043 40 T CB 1.170 70.018 68.868 -0.034 0.000 1.013 40 T HN 0.072 nan 8.240 nan 0.000 0.518 41 P HA -0.043 nan 4.420 nan 0.000 0.216 41 P C 1.655 178.946 177.300 -0.015 0.000 1.150 41 P CA 1.460 64.555 63.100 -0.009 0.000 0.837 41 P CB -0.286 31.410 31.700 -0.006 0.000 0.786 42 A N -0.453 122.354 122.820 -0.021 0.000 1.933 42 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 42 A C 2.142 179.707 177.584 -0.032 0.000 1.175 42 A CA 1.949 53.971 52.037 -0.026 0.000 0.628 42 A CB -1.363 17.618 19.000 -0.031 0.000 0.814 42 A HN 0.132 nan 8.150 nan 0.000 0.444 43 N N -0.468 118.208 118.700 -0.040 0.000 2.171 43 N HA -0.072 4.664 4.740 -0.005 0.000 0.184 43 N C 1.515 177.007 175.510 -0.031 0.000 1.021 43 N CA 1.034 54.055 53.050 -0.047 0.000 0.854 43 N CB -0.482 37.964 38.487 -0.069 0.000 0.994 43 N HN 0.346 nan 8.380 nan 0.000 0.426 44 L N 1.923 123.134 121.223 -0.019 0.000 2.046 44 L HA -0.091 4.245 4.340 -0.005 0.000 0.208 44 L C 2.132 178.997 176.870 -0.008 0.000 1.077 44 L CA 1.732 56.567 54.840 -0.008 0.000 0.747 44 L CB -0.676 41.383 42.059 -0.000 0.000 0.896 44 L HN 0.103 nan 8.230 nan 0.000 0.432 45 K N -0.908 119.486 120.400 -0.011 0.000 2.026 45 K HA -0.165 4.152 4.320 -0.005 0.000 0.208 45 K C 1.968 178.560 176.600 -0.012 0.000 1.048 45 K CA 1.402 57.684 56.287 -0.010 0.000 0.929 45 K CB -0.195 32.299 32.500 -0.011 0.000 0.713 45 K HN 0.380 nan 8.250 nan 0.000 0.439 46 A N 1.219 124.028 122.820 -0.018 0.000 1.933 46 A HA -0.140 4.177 4.320 -0.005 0.000 0.218 46 A C 2.029 179.602 177.584 -0.018 0.000 1.175 46 A CA 1.259 53.284 52.037 -0.021 0.000 0.628 46 A CB -0.553 18.430 19.000 -0.029 0.000 0.814 46 A HN 0.397 nan 8.150 nan 0.000 0.444 47 L N 0.348 121.561 121.223 -0.017 0.000 2.093 47 L HA -0.123 4.213 4.340 -0.005 0.000 0.208 47 L C 2.218 179.085 176.870 -0.005 0.000 1.085 47 L CA 2.178 57.011 54.840 -0.012 0.000 0.755 47 L CB -0.581 41.472 42.059 -0.010 0.000 0.904 47 L HN 0.499 nan 8.230 nan 0.000 0.435 48 E N -0.174 120.024 120.200 -0.003 0.000 2.110 48 E HA -0.207 4.139 4.350 -0.005 0.000 0.193 48 E C 2.132 178.731 176.600 -0.002 0.000 0.988 48 E CA 1.160 57.560 56.400 0.000 0.000 0.804 48 E CB -0.353 29.348 29.700 0.001 0.000 0.745 48 E HN 0.637 nan 8.360 nan 0.000 0.458 49 A N 1.831 124.648 122.820 -0.005 0.000 1.902 49 A HA -0.240 4.077 4.320 -0.005 0.000 0.217 49 A C 2.132 179.713 177.584 -0.005 0.000 1.181 49 A CA 1.444 53.477 52.037 -0.006 0.000 0.623 49 A CB -0.473 18.523 19.000 -0.008 0.000 0.818 49 A HN 0.188 nan 8.150 nan 0.000 0.443 50 Q N -0.396 119.400 119.800 -0.007 0.000 2.172 50 Q HA -0.111 4.226 4.340 -0.005 0.000 0.200 50 Q C 1.961 177.959 176.000 -0.003 0.000 0.964 50 Q CA 1.326 57.125 55.803 -0.007 0.000 0.855 50 Q CB -0.145 28.587 28.738 -0.011 0.000 0.918 50 Q HN 0.637 nan 8.270 nan 0.000 0.444 51 K N 0.513 120.913 120.400 -0.000 0.000 2.057 51 K HA -0.063 4.254 4.320 -0.005 0.000 0.206 51 K C 1.107 177.709 176.600 0.002 0.000 1.050 51 K CA 0.776 57.065 56.287 0.003 0.000 0.935 51 K CB 0.073 32.577 32.500 0.006 0.000 0.715 51 K HN 0.267 nan 8.250 nan 0.000 0.439 52 Q N 0.000 119.801 119.800 0.001 0.000 2.315 52 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 52 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 52 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 52 Q HN 0.000 nan 8.270 nan 0.000 0.481