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 3kvp_1_C DATA FIRST_RESID 21 DATA SEQUENCE QPTSFPLEHN HFGVXEDGYI KIYEYNESRN EVKLKKEYAD DELEL 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.037 176.000 0.061 0.000 1.003 21 Q CA 0.000 55.830 55.803 0.046 0.000 1.022 21 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 22 P HA 0.514 nan 4.420 nan 0.000 0.296 22 P C -1.088 176.259 177.300 0.079 0.000 1.301 22 P CA -0.192 62.954 63.100 0.076 0.000 0.862 22 P CB 2.064 33.801 31.700 0.062 0.000 1.046 23 T N -0.030 114.591 114.554 0.112 0.000 2.909 23 T HA 0.666 5.016 4.350 -0.000 0.000 0.299 23 T C -0.792 174.015 174.700 0.178 0.000 1.073 23 T CA -0.394 61.783 62.100 0.129 0.000 0.999 23 T CB 0.738 69.689 68.868 0.138 0.000 1.098 23 T HN 0.489 nan 8.240 nan 0.000 0.477 24 S N 2.609 118.402 115.700 0.155 0.000 2.634 24 S HA 0.969 5.439 4.470 -0.000 0.000 0.296 24 S C -1.129 173.605 174.600 0.224 0.000 1.104 24 S CA -0.853 57.414 58.200 0.112 0.000 0.920 24 S CB 1.522 64.721 63.200 -0.002 0.000 1.111 24 S HN 0.958 nan 8.310 nan 0.000 0.493 25 F N -2.079 117.952 119.950 0.136 0.000 2.650 25 F HA 0.798 5.325 4.527 -0.000 0.000 0.310 25 F C -3.304 172.596 175.800 0.167 0.000 1.112 25 F CA -2.120 55.947 58.000 0.113 0.000 0.986 25 F CB 0.881 39.935 39.000 0.090 0.000 1.285 25 F HN 0.448 nan 8.300 nan 0.000 0.440 26 P HA 0.568 nan 4.420 nan 0.000 0.276 26 P C -1.176 176.288 177.300 0.273 0.000 1.244 26 P CA -0.241 62.991 63.100 0.221 0.000 0.801 26 P CB 2.351 34.145 31.700 0.155 0.000 1.006 27 L N -0.407 120.954 121.223 0.230 0.000 2.301 27 L HA 0.438 4.778 4.340 -0.000 0.000 0.249 27 L C 0.595 177.522 176.870 0.095 0.000 1.069 27 L CA -1.175 53.766 54.840 0.169 0.000 0.865 27 L CB 1.176 43.341 42.059 0.176 0.000 1.467 27 L HN 0.277 nan 8.230 nan 0.000 0.419 28 E N -0.133 120.037 120.200 -0.049 0.000 2.404 28 E HA 0.087 4.437 4.350 -0.000 0.000 0.261 28 E C -0.794 175.757 176.600 -0.082 0.000 1.074 28 E CA -0.161 56.113 56.400 -0.210 0.000 0.917 28 E CB 0.086 29.458 29.700 -0.546 0.000 0.965 28 E HN 0.468 nan 8.360 nan 0.000 0.433 29 H N 1.799 120.939 119.070 0.117 0.000 2.756 29 H HA -0.201 4.355 4.556 -0.000 0.000 0.315 29 H C -0.095 175.439 175.328 0.343 0.000 1.210 29 H CA 0.778 56.933 56.048 0.178 0.000 1.150 29 H CB -2.202 27.637 29.762 0.129 0.000 1.463 29 H HN 0.878 nan 8.280 nan 0.000 0.427 30 N N -0.883 118.043 118.700 0.376 0.000 2.714 30 N HA -0.231 4.508 4.740 -0.000 0.000 0.250 30 N C -0.324 175.427 175.510 0.403 0.000 1.117 30 N CA 0.760 54.025 53.050 0.358 0.000 0.719 30 N CB -0.310 38.357 38.487 0.300 0.000 1.081 30 N HN 0.511 nan 8.380 nan 0.000 0.557 31 H N -0.269 118.928 119.070 0.210 0.000 2.495 31 H HA 0.673 5.229 4.556 -0.000 0.000 0.350 31 H C -0.028 175.429 175.328 0.215 0.000 1.202 31 H CA 0.463 56.592 56.048 0.134 0.000 1.322 31 H CB 0.604 30.401 29.762 0.058 0.000 1.544 31 H HN 0.218 nan 8.280 nan 0.000 0.565 32 F N -2.320 117.728 119.950 0.164 0.000 2.678 32 F HA 0.663 5.190 4.527 0.000 0.000 0.308 32 F C -0.472 175.247 175.800 -0.135 0.000 1.118 32 F CA -1.200 56.788 58.000 -0.019 0.000 0.959 32 F CB 0.867 39.841 39.000 -0.044 0.000 1.305 32 F HN 0.650 nan 8.300 nan 0.000 0.443 33 G N 1.225 109.739 108.800 -0.477 0.000 2.448 33 G HA2 0.680 4.640 3.960 -0.000 0.000 0.324 33 G HA3 0.680 4.640 3.960 -0.000 0.000 0.324 33 G C -1.688 172.915 174.900 -0.495 0.000 1.203 33 G CA -1.057 43.575 45.100 -0.781 0.000 0.954 33 G HN 0.711 nan 8.290 nan 0.000 0.480 37 D N 3.401 123.882 120.400 0.135 0.000 2.746 37 D HA -0.177 4.463 4.640 -0.000 0.000 0.241 37 D C 0.836 177.174 176.300 0.063 0.000 1.140 37 D CA 2.596 56.673 54.000 0.129 0.000 0.707 37 D CB -1.017 39.898 40.800 0.192 0.000 1.034 37 D HN 1.017 nan 8.370 nan 0.000 0.423 38 G N -0.622 108.156 108.800 -0.037 0.000 2.228 38 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.270 38 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.270 38 G C 0.160 174.861 174.900 -0.331 0.000 0.976 38 G CA 0.757 45.727 45.100 -0.215 0.000 0.636 38 G HN 0.521 nan 8.290 nan 0.000 0.542 39 Y N 0.107 120.457 120.300 0.083 0.000 2.331 39 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 39 Y C 0.793 176.770 175.900 0.128 0.000 0.976 39 Y CA -1.146 57.013 58.100 0.098 0.000 1.137 39 Y CB 1.133 39.639 38.460 0.077 0.000 1.172 39 Y HN 0.098 nan 8.280 nan 0.000 0.478 40 I N 5.044 125.791 120.570 0.295 0.000 2.312 40 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 40 I C -0.438 175.821 176.117 0.237 0.000 1.008 40 I CA -0.544 60.923 61.300 0.277 0.000 1.226 40 I CB 0.747 38.911 38.000 0.273 0.000 1.371 40 I HN 0.490 nan 8.210 nan 0.000 0.468 41 K N 6.457 126.956 120.400 0.165 0.000 2.203 41 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 41 K C -1.030 175.479 176.600 -0.152 0.000 0.944 41 K CA -0.668 55.598 56.287 -0.034 0.000 0.829 41 K CB 2.640 35.117 32.500 -0.039 0.000 1.125 41 K HN 0.410 nan 8.250 nan 0.000 0.430 42 I N 2.450 122.760 120.570 -0.433 0.000 2.533 42 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 42 I C -1.287 174.414 176.117 -0.693 0.000 1.056 42 I CA -0.614 60.467 61.300 -0.366 0.000 1.057 42 I CB 1.145 39.099 38.000 -0.077 0.000 1.240 42 I HN 0.500 nan 8.210 nan 0.000 0.423 43 Y N 3.322 123.279 120.300 -0.572 0.000 2.633 43 Y HA 0.636 5.186 4.550 0.000 0.000 0.339 43 Y C -0.214 175.255 175.900 -0.718 0.000 1.045 43 Y CA -0.908 56.754 58.100 -0.729 0.000 1.098 43 Y CB 1.633 39.327 38.460 -1.277 0.000 1.296 43 Y HN 0.393 nan 8.280 nan 0.000 0.494 44 E N 0.748 120.737 120.200 -0.351 0.000 2.292 44 E HA 0.257 4.607 4.350 -0.000 0.000 0.272 44 E C -2.223 174.380 176.600 0.005 0.000 0.881 44 E CA -0.861 55.299 56.400 -0.400 0.000 0.754 44 E CB 1.774 31.059 29.700 -0.691 0.000 1.201 44 E HN 0.624 nan 8.360 nan 0.000 0.425 45 Y N 4.801 125.120 120.300 0.031 0.000 2.342 45 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 45 Y C -0.826 175.100 175.900 0.044 0.000 0.965 45 Y CA -1.036 57.122 58.100 0.097 0.000 1.159 45 Y CB 0.910 39.476 38.460 0.176 0.000 1.157 45 Y HN 0.428 nan 8.280 nan 0.000 0.486 46 N N 5.658 124.111 118.700 -0.411 0.000 2.469 46 N HA 0.012 4.752 4.740 -0.000 0.000 0.239 46 N C 0.867 175.921 175.510 -0.760 0.000 1.053 46 N CA 0.220 53.018 53.050 -0.420 0.000 0.937 46 N CB 0.699 39.056 38.487 -0.217 0.000 1.163 46 N HN 1.041 nan 8.380 nan 0.000 0.509 47 E N 2.227 122.002 120.200 -0.708 0.000 2.153 47 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 47 E C 1.181 177.628 176.600 -0.256 0.000 0.988 47 E CA 0.933 57.003 56.400 -0.550 0.000 0.811 47 E CB 0.194 29.809 29.700 -0.141 0.000 0.746 47 E HN 0.548 nan 8.360 nan 0.000 0.466 48 S N 0.149 115.736 115.700 -0.189 0.000 2.345 48 S HA -0.090 4.380 4.470 -0.000 0.000 0.220 48 S C 1.840 176.380 174.600 -0.100 0.000 1.031 48 S CA 0.968 59.104 58.200 -0.106 0.000 0.996 48 S CB -0.120 63.032 63.200 -0.080 0.000 0.882 48 S HN 0.286 nan 8.310 nan 0.000 0.445 49 R N 1.334 121.759 120.500 -0.126 0.000 2.310 49 R HA 0.167 4.507 4.340 -0.000 0.000 0.202 49 R C 0.387 176.636 176.300 -0.086 0.000 0.933 49 R CA 0.210 56.257 56.100 -0.088 0.000 1.054 49 R CB -0.733 29.522 30.300 -0.074 0.000 0.985 49 R HN 0.655 nan 8.270 nan 0.000 0.489 50 N N 2.367 120.979 118.700 -0.148 0.000 2.689 50 N HA -0.216 4.524 4.740 -0.000 0.000 0.263 50 N C -1.200 174.342 175.510 0.053 0.000 0.987 50 N CA 0.744 53.759 53.050 -0.059 0.000 0.782 50 N CB -0.362 38.160 38.487 0.057 0.000 0.903 50 N HN 0.555 nan 8.380 nan 0.000 0.547 51 E N -1.578 118.614 120.200 -0.013 0.000 2.390 51 E HA 0.532 4.882 4.350 -0.000 0.000 0.280 51 E C -0.891 175.810 176.600 0.169 0.000 0.992 51 E CA -1.103 55.363 56.400 0.110 0.000 0.790 51 E CB 1.818 31.542 29.700 0.040 0.000 1.248 51 E HN 0.069 nan 8.360 nan 0.000 0.447 52 V N 0.308 120.353 119.914 0.219 0.000 2.815 52 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 52 V C -1.526 174.654 176.094 0.144 0.000 1.064 52 V CA -0.479 61.962 62.300 0.234 0.000 0.952 52 V CB 1.600 33.610 31.823 0.312 0.000 1.020 52 V HN 0.754 nan 8.190 nan 0.000 0.439 53 K N 4.358 124.827 120.400 0.115 0.000 2.513 53 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 53 K C -1.151 175.471 176.600 0.037 0.000 0.939 53 K CA -0.576 55.752 56.287 0.068 0.000 0.793 53 K CB 1.984 34.482 32.500 -0.002 0.000 1.241 53 K HN 0.788 nan 8.250 nan 0.000 0.431 54 L N 2.564 123.794 121.223 0.011 0.000 2.485 54 L HA 0.069 4.409 4.340 -0.000 0.000 0.275 54 L C 0.296 177.013 176.870 -0.253 0.000 1.207 54 L CA 1.205 55.856 54.840 -0.314 0.000 0.855 54 L CB 0.385 42.303 42.059 -0.235 0.000 1.114 54 L HN 0.703 nan 8.230 nan 0.000 0.485 55 K N 2.035 122.241 120.400 -0.323 0.000 2.462 55 K HA 0.224 4.544 4.320 -0.000 0.000 0.201 55 K C -0.233 176.278 176.600 -0.148 0.000 1.268 55 K CA -0.206 55.978 56.287 -0.172 0.000 0.933 55 K CB 0.863 33.301 32.500 -0.103 0.000 1.162 55 K HN 0.358 nan 8.250 nan 0.000 0.527 56 K N 1.148 121.431 120.400 -0.195 0.000 2.546 56 K HA 0.281 4.601 4.320 -0.000 0.000 0.264 56 K C -1.917 174.567 176.600 -0.193 0.000 0.937 56 K CA -0.317 55.872 56.287 -0.162 0.000 0.833 56 K CB 2.122 34.616 32.500 -0.010 0.000 1.378 56 K HN -0.097 nan 8.250 nan 0.000 0.432 57 E N 1.917 121.955 120.200 -0.269 0.000 2.293 57 E HA 0.430 4.780 4.350 -0.000 0.000 0.270 57 E C -1.333 175.100 176.600 -0.279 0.000 0.879 57 E CA -0.830 55.471 56.400 -0.164 0.000 0.756 57 E CB 1.977 31.593 29.700 -0.141 0.000 1.208 57 E HN 0.420 nan 8.360 nan 0.000 0.428 58 Y N -0.346 120.019 120.300 0.109 0.000 2.534 58 Y HA 0.486 5.036 4.550 -0.000 0.000 0.345 58 Y C -0.290 175.727 175.900 0.194 0.000 1.031 58 Y CA -0.835 57.338 58.100 0.121 0.000 1.022 58 Y CB 2.108 40.610 38.460 0.071 0.000 1.292 58 Y HN 0.592 nan 8.280 nan 0.000 0.459 59 A N 1.143 124.142 122.820 0.298 0.000 2.309 59 A HA 0.280 4.600 4.320 -0.000 0.000 0.298 59 A C 0.802 178.390 177.584 0.007 0.000 1.165 59 A CA -0.275 51.768 52.037 0.010 0.000 0.821 59 A CB 0.453 19.435 19.000 -0.030 0.000 1.102 59 A HN 0.902 nan 8.150 nan 0.000 0.500 60 D N 1.141 121.485 120.400 -0.094 0.000 2.158 60 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 60 D C 0.956 177.229 176.300 -0.044 0.000 0.995 60 D CA 1.952 55.919 54.000 -0.055 0.000 0.846 60 D CB 0.120 40.875 40.800 -0.075 0.000 0.941 60 D HN 0.602 nan 8.370 nan 0.000 0.456 61 D N 0.215 120.581 120.400 -0.056 0.000 2.178 61 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 61 D C 1.926 178.227 176.300 0.002 0.000 0.980 61 D CA 0.550 54.532 54.000 -0.030 0.000 0.842 61 D CB -0.164 40.615 40.800 -0.035 0.000 0.948 61 D HN 0.521 nan 8.370 nan 0.000 0.472 62 E N 0.442 120.663 120.200 0.034 0.000 2.085 62 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 62 E C 2.386 179.015 176.600 0.048 0.000 0.994 62 E CA 0.594 57.041 56.400 0.078 0.000 0.801 62 E CB -0.117 29.689 29.700 0.177 0.000 0.743 62 E HN 0.302 nan 8.360 nan 0.000 0.453 63 L N 1.014 122.242 121.223 0.007 0.000 2.093 63 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 63 L C 2.481 179.321 176.870 -0.049 0.000 1.085 63 L CA 0.805 55.604 54.840 -0.068 0.000 0.755 63 L CB -0.321 41.659 42.059 -0.132 0.000 0.904 63 L HN 0.039 nan 8.230 nan 0.000 0.435 64 E N 0.924 121.104 120.200 -0.034 0.000 2.331 64 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 64 E C 0.916 177.505 176.600 -0.019 0.000 1.008 64 E CA 0.360 56.743 56.400 -0.029 0.000 0.843 64 E CB -0.411 29.273 29.700 -0.026 0.000 0.761 64 E HN 0.311 nan 8.360 nan 0.000 0.507 65 L N 0.000 121.218 121.223 -0.009 0.000 2.949 65 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 65 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 65 L CB 0.000 42.061 42.059 0.004 0.000 0.961 65 L HN 0.000 nan 8.230 nan 0.000 0.502