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 2eim_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 174.977 175.328 -0.584 0.000 0.993 2 H CA 0.000 55.807 56.048 -0.401 0.000 1.023 2 H CB 0.000 29.646 29.762 -0.193 0.000 1.292 3 Y N 0.534 120.919 120.300 0.143 0.000 2.633 3 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 3 Y C 0.057 175.976 175.900 0.033 0.000 1.045 3 Y CA -1.081 57.049 58.100 0.049 0.000 1.098 3 Y CB 0.989 39.470 38.460 0.036 0.000 1.296 3 Y HN 0.216 nan 8.280 nan 0.000 0.494 4 E N 1.593 121.898 120.200 0.174 0.000 2.413 4 E HA 0.053 4.403 4.350 0.000 0.000 0.263 4 E C -0.888 175.751 176.600 0.064 0.000 1.015 4 E CA 0.258 56.706 56.400 0.079 0.000 0.916 4 E CB 0.614 30.338 29.700 0.040 0.000 0.947 4 E HN 0.618 nan 8.360 nan 0.000 0.440 5 E N -0.171 120.048 120.200 0.032 0.000 2.320 5 E HA 0.617 4.967 4.350 0.000 0.000 0.264 5 E C -0.020 176.575 176.600 -0.008 0.000 0.923 5 E CA -0.751 55.657 56.400 0.014 0.000 0.796 5 E CB 1.850 31.559 29.700 0.014 0.000 1.262 5 E HN 0.653 nan 8.360 nan 0.000 0.428 6 G N 1.362 110.152 108.800 -0.017 0.000 2.710 6 G HA2 -0.155 3.805 3.960 0.000 0.000 0.668 6 G HA3 -0.155 3.805 3.960 0.000 0.000 0.668 6 G C -2.770 172.106 174.900 -0.039 0.000 1.320 6 G CA -1.337 43.748 45.100 -0.025 0.000 0.860 6 G HN 0.384 nan 8.290 nan 0.000 0.538 7 P HA 0.319 nan 4.420 nan 0.000 0.258 7 P C 1.069 178.331 177.300 -0.063 0.000 1.172 7 P CA 2.397 65.469 63.100 -0.046 0.000 0.762 7 P CB 0.266 31.946 31.700 -0.034 0.000 0.764 8 G N 2.903 111.647 108.800 -0.093 0.000 2.155 8 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 8 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 8 G C 0.916 175.727 174.900 -0.148 0.000 0.983 8 G CA 0.087 45.109 45.100 -0.130 0.000 0.676 8 G HN 0.503 nan 8.290 nan 0.000 0.528 9 K N -0.028 120.298 120.400 -0.124 0.000 2.464 9 K HA 0.109 4.429 4.320 0.000 0.000 0.206 9 K C 1.451 177.981 176.600 -0.117 0.000 1.186 9 K CA 0.659 56.884 56.287 -0.105 0.000 0.990 9 K CB 0.059 32.529 32.500 -0.051 0.000 1.003 9 K HN 0.559 nan 8.250 nan 0.000 0.562 10 N N 1.821 120.444 118.700 -0.129 0.000 2.313 10 N HA 0.035 4.775 4.740 0.000 0.000 0.207 10 N C 0.364 175.763 175.510 -0.186 0.000 1.141 10 N CA -0.188 52.788 53.050 -0.122 0.000 0.830 10 N CB -0.331 38.109 38.487 -0.078 0.000 1.008 10 N HN 0.250 nan 8.380 nan 0.000 0.481 11 I N -3.272 117.120 120.570 -0.296 0.000 2.530 11 I HA 0.481 4.651 4.170 0.000 0.000 0.297 11 I C -1.861 173.995 176.117 -0.435 0.000 1.011 11 I CA -2.340 58.679 61.300 -0.468 0.000 1.107 11 I CB 2.138 39.561 38.000 -0.962 0.000 1.285 11 I HN -0.329 nan 8.210 nan 0.000 0.436 12 P HA 0.063 nan 4.420 nan 0.000 0.247 12 P C -0.452 176.828 177.300 -0.035 0.000 1.225 12 P CA 0.620 63.647 63.100 -0.122 0.000 0.768 12 P CB -0.366 31.319 31.700 -0.026 0.000 1.020 13 F N -2.437 117.442 119.950 -0.118 0.000 2.640 13 F HA 0.732 5.259 4.527 0.000 0.000 0.324 13 F C -0.259 175.489 175.800 -0.086 0.000 1.077 13 F CA -1.798 56.133 58.000 -0.115 0.000 0.965 13 F CB 0.774 39.674 39.000 -0.167 0.000 1.351 13 F HN -0.360 nan 8.300 nan 0.000 0.487 14 S N 0.229 115.995 115.700 0.109 0.000 2.508 14 S HA 0.563 5.033 4.470 0.000 0.000 0.284 14 S C 0.040 174.698 174.600 0.095 0.000 1.192 14 S CA -0.193 58.021 58.200 0.023 0.000 1.070 14 S CB 1.238 64.454 63.200 0.026 0.000 1.004 14 S HN 1.180 nan 8.310 nan 0.000 0.493 15 V N 2.506 122.423 119.914 0.006 0.000 3.176 15 V HA 0.450 4.570 4.120 0.000 0.000 0.332 15 V C 1.364 177.449 176.094 -0.014 0.000 1.414 15 V CA -0.046 62.268 62.300 0.023 0.000 1.133 15 V CB -0.139 31.685 31.823 0.001 0.000 1.088 15 V HN 0.739 nan 8.190 nan 0.000 0.473 16 E N 2.084 122.278 120.200 -0.010 0.000 2.077 16 E HA -0.110 4.240 4.350 0.000 0.000 0.193 16 E C 1.051 177.644 176.600 -0.011 0.000 0.989 16 E CA 1.265 57.658 56.400 -0.011 0.000 0.800 16 E CB 0.042 29.742 29.700 0.001 0.000 0.746 16 E HN 0.741 nan 8.360 nan 0.000 0.452 17 N N -0.309 118.389 118.700 -0.003 0.000 2.443 17 N HA 0.032 4.772 4.740 0.000 0.000 0.269 17 N C 0.338 175.799 175.510 -0.081 0.000 0.985 17 N CA -0.105 52.940 53.050 -0.009 0.000 0.921 17 N CB 1.034 39.556 38.487 0.059 0.000 1.195 17 N HN 0.110 nan 8.380 nan 0.000 0.492 18 K N 2.498 122.748 120.400 -0.250 0.000 2.209 18 K HA -0.082 4.238 4.320 0.000 0.000 0.204 18 K C 0.913 177.198 176.600 -0.524 0.000 1.048 18 K CA 1.041 57.053 56.287 -0.458 0.000 0.940 18 K CB -0.017 32.065 32.500 -0.697 0.000 0.729 18 K HN 0.512 nan 8.250 nan 0.000 0.451 19 W N 1.282 122.597 121.300 0.024 0.000 2.443 19 W HA 0.175 4.835 4.660 0.000 0.000 0.296 19 W C 2.669 179.201 176.519 0.020 0.000 1.202 19 W CA -0.099 57.258 57.345 0.020 0.000 1.312 19 W CB -0.027 29.443 29.460 0.017 0.000 1.120 19 W HN -0.044 nan 8.180 nan 0.000 0.536 20 R N 0.780 121.393 120.500 0.189 0.000 2.073 20 R HA -0.185 4.155 4.340 0.000 0.000 0.234 20 R C 2.184 178.526 176.300 0.070 0.000 1.134 20 R CA 1.660 57.831 56.100 0.119 0.000 0.952 20 R CB -0.864 29.489 30.300 0.089 0.000 0.850 20 R HN 0.197 nan 8.270 nan 0.000 0.433 21 L N 1.323 122.565 121.223 0.032 0.000 2.043 21 L HA -0.200 4.140 4.340 0.000 0.000 0.212 21 L C 2.158 179.022 176.870 -0.009 0.000 1.075 21 L CA 1.617 56.461 54.840 0.007 0.000 0.752 21 L CB -0.732 41.320 42.059 -0.012 0.000 0.891 21 L HN 0.228 nan 8.230 nan 0.000 0.432 22 L N -0.104 121.129 121.223 0.016 0.000 2.046 22 L HA -0.088 4.252 4.340 0.000 0.000 0.208 22 L C 2.519 179.437 176.870 0.080 0.000 1.077 22 L CA 2.115 56.989 54.840 0.057 0.000 0.747 22 L CB -1.153 40.985 42.059 0.132 0.000 0.896 22 L HN 0.315 nan 8.230 nan 0.000 0.432 23 A N -0.787 122.090 122.820 0.097 0.000 1.902 23 A HA -0.210 4.110 4.320 0.000 0.000 0.217 23 A C 2.215 179.824 177.584 0.042 0.000 1.181 23 A CA 2.060 54.144 52.037 0.080 0.000 0.623 23 A CB -0.510 18.541 19.000 0.085 0.000 0.818 23 A HN 0.481 nan 8.150 nan 0.000 0.443 24 M N -0.883 118.721 119.600 0.008 0.000 2.065 24 M HA -0.170 4.310 4.480 0.000 0.000 0.259 24 M C 2.406 178.661 176.300 -0.075 0.000 1.069 24 M CA 1.737 57.009 55.300 -0.047 0.000 1.110 24 M CB -1.217 31.314 32.600 -0.114 0.000 1.328 24 M HN 0.461 nan 8.290 nan 0.000 0.405 25 M N -0.916 118.625 119.600 -0.097 0.000 2.117 25 M HA -0.175 4.305 4.480 0.000 0.000 0.262 25 M C 2.172 178.539 176.300 0.111 0.000 1.065 25 M CA 1.674 56.936 55.300 -0.063 0.000 1.114 25 M CB -0.890 31.718 32.600 0.012 0.000 1.361 25 M HN 0.280 nan 8.290 nan 0.000 0.408 26 T N 1.322 115.942 114.554 0.109 0.000 2.746 26 T HA -0.080 4.270 4.350 0.000 0.000 0.267 26 T C 1.810 176.582 174.700 0.120 0.000 1.039 26 T CA 1.122 63.301 62.100 0.133 0.000 1.142 26 T CB -0.220 68.710 68.868 0.103 0.000 0.866 26 T HN 0.287 nan 8.240 nan 0.000 0.444 27 L N -0.486 120.786 121.223 0.083 0.000 2.044 27 L HA 0.022 4.362 4.340 0.000 0.000 0.205 27 L C 2.206 179.114 176.870 0.063 0.000 1.075 27 L CA 1.186 56.064 54.840 0.064 0.000 0.747 27 L CB -0.593 41.493 42.059 0.045 0.000 0.903 27 L HN 0.195 nan 8.230 nan 0.000 0.435 28 F N 0.772 120.638 119.950 -0.141 0.000 2.025 28 F HA -0.303 4.224 4.527 0.000 0.000 0.297 28 F C 2.261 177.965 175.800 -0.160 0.000 1.132 28 F CA 1.816 59.664 58.000 -0.252 0.000 1.191 28 F CB -0.569 38.114 39.000 -0.529 0.000 0.963 28 F HN -0.142 nan 8.300 nan 0.000 0.481 29 F N -0.121 119.871 119.950 0.070 0.000 2.206 29 F HA -0.005 4.522 4.527 0.000 0.000 0.298 29 F C 2.639 178.458 175.800 0.031 0.000 1.090 29 F CA 0.673 58.667 58.000 -0.009 0.000 1.323 29 F CB -1.155 37.883 39.000 0.063 0.000 1.028 29 F HN 0.101 nan 8.300 nan 0.000 0.492 30 G N 0.050 108.994 108.800 0.240 0.000 2.418 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 30 G C 1.759 176.768 174.900 0.181 0.000 1.158 30 G CA 1.176 46.403 45.100 0.211 0.000 0.771 30 G HN 0.440 nan 8.290 nan 0.000 0.545 31 S N 0.770 116.513 115.700 0.073 0.000 2.348 31 S HA 0.018 4.488 4.470 0.000 0.000 0.221 31 S C 2.530 177.145 174.600 0.026 0.000 1.033 31 S CA 1.659 59.865 58.200 0.010 0.000 1.010 31 S CB -1.090 62.072 63.200 -0.065 0.000 0.891 31 S HN 0.453 nan 8.310 nan 0.000 0.442 32 G N 0.282 109.078 108.800 -0.008 0.000 2.432 32 G HA2 -0.126 3.834 3.960 0.000 0.000 0.219 32 G HA3 -0.126 3.834 3.960 0.000 0.000 0.219 32 G C 1.204 176.191 174.900 0.144 0.000 1.135 32 G CA 0.780 45.892 45.100 0.019 0.000 0.767 32 G HN 0.500 nan 8.290 nan 0.000 0.550 33 F N 2.175 122.177 119.950 0.088 0.000 2.206 33 F HA 0.243 4.770 4.527 0.000 0.000 0.298 33 F C 2.631 178.603 175.800 0.287 0.000 1.090 33 F CA 0.934 59.029 58.000 0.159 0.000 1.323 33 F CB -0.157 38.933 39.000 0.151 0.000 1.028 33 F HN 0.193 nan 8.300 nan 0.000 0.492 34 A N -0.080 122.862 122.820 0.204 0.000 2.119 34 A HA 0.215 4.535 4.320 0.000 0.000 0.216 34 A C 2.337 180.131 177.584 0.351 0.000 1.152 34 A CA 0.964 53.182 52.037 0.301 0.000 0.708 34 A CB -1.267 17.921 19.000 0.314 0.000 0.805 34 A HN 0.420 nan 8.150 nan 0.000 0.460 35 A N 1.168 124.082 122.820 0.156 0.000 1.869 35 A HA -0.126 4.194 4.320 0.000 0.000 0.218 35 A C 0.278 177.915 177.584 0.088 0.000 1.203 35 A CA 2.113 54.213 52.037 0.106 0.000 0.638 35 A CB -1.800 17.211 19.000 0.019 0.000 0.831 35 A HN 0.427 nan 8.150 nan 0.000 0.450 36 P HA -0.165 nan 4.420 nan 0.000 0.214 36 P C 1.142 178.316 177.300 -0.209 0.000 1.163 36 P CA 1.338 64.317 63.100 -0.201 0.000 0.889 36 P CB -0.256 31.191 31.700 -0.423 0.000 0.790 37 F N -2.615 117.279 119.950 -0.094 0.000 2.192 37 F HA -0.188 4.339 4.527 0.000 0.000 0.301 37 F C 1.976 177.626 175.800 -0.250 0.000 1.079 37 F CA 1.230 59.120 58.000 -0.183 0.000 1.303 37 F CB -0.943 37.906 39.000 -0.252 0.000 1.024 37 F HN -0.110 nan 8.300 nan 0.000 0.494 38 F N -0.657 119.355 119.950 0.103 0.000 2.387 38 F HA 0.047 4.574 4.527 0.000 0.000 0.294 38 F C 2.127 177.969 175.800 0.069 0.000 1.093 38 F CA 0.548 58.593 58.000 0.075 0.000 1.420 38 F CB -0.588 38.444 39.000 0.052 0.000 1.086 38 F HN -0.164 nan 8.300 nan 0.000 0.531 39 I N -0.921 119.758 120.570 0.181 0.000 2.394 39 I HA -0.231 3.939 4.170 0.000 0.000 0.251 39 I C 2.191 178.380 176.117 0.121 0.000 1.136 39 I CA 0.669 62.053 61.300 0.140 0.000 1.425 39 I CB -0.569 37.466 38.000 0.060 0.000 1.079 39 I HN -0.075 nan 8.210 nan 0.000 0.425 40 V N 1.038 120.970 119.914 0.030 0.000 2.270 40 V HA -0.287 3.833 4.120 0.000 0.000 0.245 40 V C 2.698 178.791 176.094 -0.002 0.000 1.043 40 V CA 2.124 64.415 62.300 -0.015 0.000 1.014 40 V CB -0.726 31.051 31.823 -0.077 0.000 0.645 40 V HN 0.436 nan 8.190 nan 0.000 0.447 41 R N -0.449 120.044 120.500 -0.011 0.000 2.103 41 R HA -0.288 4.052 4.340 0.000 0.000 0.242 41 R C 2.370 178.693 176.300 0.039 0.000 1.142 41 R CA 2.500 58.587 56.100 -0.021 0.000 0.960 41 R CB -0.554 29.696 30.300 -0.084 0.000 0.858 41 R HN 0.749 nan 8.270 nan 0.000 0.439 42 H N 0.244 119.329 119.070 0.025 0.000 2.290 42 H HA -0.094 4.462 4.556 0.000 0.000 0.298 42 H C 1.917 177.253 175.328 0.012 0.000 1.087 42 H CA 2.150 58.220 56.048 0.036 0.000 1.291 42 H CB -0.058 29.736 29.762 0.053 0.000 1.369 42 H HN 0.214 nan 8.280 nan 0.000 0.492 43 Q N 0.043 119.767 119.800 -0.126 0.000 2.226 43 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 43 Q C 2.500 178.419 176.000 -0.136 0.000 0.975 43 Q CA 1.001 56.705 55.803 -0.165 0.000 0.866 43 Q CB -0.024 28.688 28.738 -0.042 0.000 0.915 43 Q HN 0.560 nan 8.270 nan 0.000 0.440 44 L N -0.529 120.637 121.223 -0.095 0.000 2.341 44 L HA 0.007 4.347 4.340 0.000 0.000 0.214 44 L C 1.855 178.679 176.870 -0.076 0.000 1.115 44 L CA 0.272 55.069 54.840 -0.071 0.000 0.820 44 L CB -0.026 42.004 42.059 -0.049 0.000 0.944 44 L HN 0.134 nan 8.230 nan 0.000 0.452 45 L N -0.679 120.485 121.223 -0.097 0.000 2.592 45 L HA -0.008 4.332 4.340 0.000 0.000 0.227 45 L C 1.913 178.721 176.870 -0.104 0.000 1.127 45 L CA 0.455 55.249 54.840 -0.078 0.000 0.884 45 L CB -0.057 41.979 42.059 -0.039 0.000 1.065 45 L HN 0.234 nan 8.230 nan 0.000 0.457 46 K N 0.115 120.417 120.400 -0.163 0.000 2.211 46 K HA 0.066 4.386 4.320 0.000 0.000 0.201 46 K C 0.563 177.114 176.600 -0.082 0.000 1.052 46 K CA 0.489 56.691 56.287 -0.143 0.000 0.973 46 K CB 0.599 32.971 32.500 -0.212 0.000 0.766 46 K HN 0.021 nan 8.250 nan 0.000 0.466 47 K N 0.000 120.353 120.400 -0.078 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 47 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543