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 3ff5_1_A DATA FIRST_RESID 17 DATA SEQUENCE GPLGSPEFRE PLIATAVKFL QNSRVRQSPL ATRRAFLKKK GLTDEEIDLA DATA SEQUENCE FQQS 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 17 G C 0.000 174.902 174.900 0.003 0.000 0.946 17 G CA 0.000 45.102 45.100 0.003 0.000 0.502 18 P HA 0.086 nan 4.420 nan 0.000 0.223 18 P C 1.325 178.624 177.300 -0.002 0.000 1.144 18 P CA 0.816 63.917 63.100 0.001 0.000 0.783 18 P CB 0.189 31.888 31.700 -0.002 0.000 0.771 19 L N -2.618 118.600 121.223 -0.009 0.000 2.766 19 L HA 0.309 4.649 4.340 0.000 0.000 0.242 19 L C 1.277 178.135 176.870 -0.020 0.000 1.136 19 L CA -0.429 54.401 54.840 -0.015 0.000 0.933 19 L CB -0.018 42.027 42.059 -0.024 0.000 1.241 19 L HN -0.054 nan 8.230 nan 0.000 0.522 20 G N -0.331 108.463 108.800 -0.010 0.000 2.547 20 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 20 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 20 G C -0.488 174.432 174.900 0.034 0.000 1.211 20 G CA -0.129 44.969 45.100 -0.003 0.000 0.950 20 G HN 0.080 nan 8.290 nan 0.000 0.504 21 S N 0.263 116.014 115.700 0.085 0.000 2.566 21 S HA 0.454 4.924 4.470 0.000 0.000 0.298 21 S C -1.893 172.795 174.600 0.146 0.000 1.083 21 S CA -0.997 57.276 58.200 0.122 0.000 0.978 21 S CB 2.538 65.839 63.200 0.168 0.000 1.073 21 S HN 0.327 nan 8.310 nan 0.000 0.491 22 P HA -0.164 nan 4.420 nan 0.000 0.216 22 P C 1.354 178.683 177.300 0.048 0.000 1.150 22 P CA 0.954 64.091 63.100 0.062 0.000 0.843 22 P CB 0.179 31.900 31.700 0.036 0.000 0.787 23 E N -1.342 118.884 120.200 0.044 0.000 2.171 23 E HA -0.196 4.155 4.350 0.000 0.000 0.197 23 E C 1.066 177.521 176.600 -0.242 0.000 0.997 23 E CA 1.088 57.425 56.400 -0.105 0.000 0.810 23 E CB -0.326 29.291 29.700 -0.139 0.000 0.738 23 E HN 0.260 nan 8.360 nan 0.000 0.467 24 F N -0.828 119.121 119.950 -0.002 0.000 2.749 24 F HA 0.164 4.691 4.527 0.000 0.000 0.300 24 F C 2.126 177.924 175.800 -0.004 0.000 1.103 24 F CA -0.248 57.750 58.000 -0.003 0.000 1.342 24 F CB 0.446 39.444 39.000 -0.004 0.000 1.098 24 F HN -0.138 nan 8.300 nan 0.000 0.586 25 R N 0.342 120.922 120.500 0.133 0.000 2.128 25 R HA 0.074 4.415 4.340 0.000 0.000 0.211 25 R C 1.791 178.111 176.300 0.034 0.000 1.067 25 R CA 0.520 56.666 56.100 0.077 0.000 1.010 25 R CB -0.683 29.656 30.300 0.064 0.000 0.922 25 R HN 0.305 nan 8.270 nan 0.000 0.457 26 E N 1.073 121.280 120.200 0.012 0.000 2.085 26 E HA -0.138 4.212 4.350 0.000 0.000 0.194 26 E C -0.893 175.698 176.600 -0.015 0.000 0.994 26 E CA 1.335 57.731 56.400 -0.007 0.000 0.801 26 E CB -0.723 28.964 29.700 -0.021 0.000 0.743 26 E HN 0.244 nan 8.360 nan 0.000 0.453 27 P HA -0.162 nan 4.420 nan 0.000 0.218 27 P C 1.419 178.716 177.300 -0.005 0.000 1.149 27 P CA 1.157 64.243 63.100 -0.023 0.000 0.817 27 P CB -0.008 31.668 31.700 -0.039 0.000 0.785 28 L N -1.040 120.186 121.223 0.006 0.000 2.056 28 L HA -0.117 4.223 4.340 0.000 0.000 0.207 28 L C 2.758 179.627 176.870 -0.001 0.000 1.078 28 L CA 1.201 56.044 54.840 0.004 0.000 0.749 28 L CB -0.739 41.327 42.059 0.012 0.000 0.901 28 L HN -0.135 nan 8.230 nan 0.000 0.433 29 I N -0.048 120.524 120.570 0.004 0.000 2.179 29 I HA -0.287 3.883 4.170 0.000 0.000 0.242 29 I C 2.831 178.949 176.117 0.001 0.000 1.088 29 I CA 1.254 62.557 61.300 0.005 0.000 1.357 29 I CB -0.516 37.491 38.000 0.011 0.000 1.051 29 I HN 0.184 nan 8.210 nan 0.000 0.409 30 A N 0.381 123.201 122.820 -0.000 0.000 1.908 30 A HA -0.220 4.100 4.320 0.000 0.000 0.218 30 A C 2.397 179.986 177.584 0.007 0.000 1.181 30 A CA 2.579 54.615 52.037 -0.000 0.000 0.627 30 A CB -1.167 17.830 19.000 -0.006 0.000 0.818 30 A HN 0.411 nan 8.150 nan 0.000 0.445 31 T N 0.228 114.788 114.554 0.010 0.000 2.777 31 T HA 0.020 4.370 4.350 0.000 0.000 0.266 31 T C 2.216 176.945 174.700 0.049 0.000 1.040 31 T CA 1.457 63.573 62.100 0.026 0.000 1.141 31 T CB -0.446 68.432 68.868 0.018 0.000 0.868 31 T HN 0.605 nan 8.240 nan 0.000 0.444 32 A N 1.088 123.918 122.820 0.017 0.000 1.940 32 A HA -0.065 4.255 4.320 0.000 0.000 0.219 32 A C 2.571 180.183 177.584 0.046 0.000 1.176 32 A CA 1.368 53.417 52.037 0.021 0.000 0.631 32 A CB -1.030 17.953 19.000 -0.028 0.000 0.814 32 A HN 0.363 nan 8.150 nan 0.000 0.446 33 V N 0.291 120.208 119.914 0.005 0.000 2.295 33 V HA -0.288 3.832 4.120 0.000 0.000 0.246 33 V C 2.462 178.550 176.094 -0.010 0.000 1.049 33 V CA 2.347 64.634 62.300 -0.022 0.000 1.024 33 V CB -0.685 31.128 31.823 -0.017 0.000 0.648 33 V HN 0.539 nan 8.190 nan 0.000 0.447 34 K N -0.725 119.687 120.400 0.019 0.000 2.057 34 K HA -0.194 4.126 4.320 0.000 0.000 0.207 34 K C 2.127 178.739 176.600 0.020 0.000 1.049 34 K CA 1.823 58.118 56.287 0.013 0.000 0.931 34 K CB -0.438 32.077 32.500 0.024 0.000 0.714 34 K HN 0.446 nan 8.250 nan 0.000 0.440 35 F N 2.170 122.064 119.950 -0.093 0.000 2.065 35 F HA -0.226 4.301 4.527 0.000 0.000 0.298 35 F C 1.863 177.569 175.800 -0.157 0.000 1.112 35 F CA 1.516 59.441 58.000 -0.124 0.000 1.212 35 F CB -0.285 38.648 39.000 -0.113 0.000 0.975 35 F HN -0.108 nan 8.300 nan 0.000 0.476 36 L N -0.312 120.845 121.223 -0.110 0.000 2.275 36 L HA -0.175 4.165 4.340 0.000 0.000 0.215 36 L C 2.114 178.847 176.870 -0.229 0.000 1.119 36 L CA 1.068 55.746 54.840 -0.269 0.000 0.790 36 L CB -0.645 41.210 42.059 -0.339 0.000 0.919 36 L HN 0.288 nan 8.230 nan 0.000 0.443 37 Q N -0.719 118.984 119.800 -0.162 0.000 2.425 37 Q HA 0.018 4.359 4.340 0.000 0.000 0.204 37 Q C 0.644 176.562 176.000 -0.136 0.000 0.933 37 Q CA -0.166 55.566 55.803 -0.119 0.000 0.939 37 Q CB 0.116 28.809 28.738 -0.074 0.000 1.044 37 Q HN 0.366 nan 8.270 nan 0.000 0.513 38 N N 0.135 118.714 118.700 -0.201 0.000 2.520 38 N HA 0.020 4.760 4.740 0.000 0.000 0.273 38 N C 0.244 175.639 175.510 -0.191 0.000 1.155 38 N CA 0.126 53.061 53.050 -0.191 0.000 0.967 38 N CB 1.408 39.755 38.487 -0.233 0.000 1.092 38 N HN -0.070 nan 8.380 nan 0.000 0.457 39 S N 3.058 118.679 115.700 -0.133 0.000 2.399 39 S HA -0.121 4.349 4.470 0.000 0.000 0.231 39 S C 1.748 176.275 174.600 -0.122 0.000 1.022 39 S CA 0.775 58.910 58.200 -0.109 0.000 0.983 39 S CB -0.049 63.105 63.200 -0.075 0.000 0.803 39 S HN 0.651 nan 8.310 nan 0.000 0.480 40 R N 1.024 121.439 120.500 -0.142 0.000 2.066 40 R HA -0.053 4.287 4.340 0.000 0.000 0.232 40 R C 1.993 178.171 176.300 -0.203 0.000 1.131 40 R CA 1.399 57.412 56.100 -0.144 0.000 0.955 40 R CB -0.425 29.795 30.300 -0.132 0.000 0.851 40 R HN 0.263 nan 8.270 nan 0.000 0.432 41 V N 1.458 121.176 119.914 -0.327 0.000 2.343 41 V HA -0.196 3.924 4.120 0.000 0.000 0.247 41 V C 2.316 178.226 176.094 -0.307 0.000 1.051 41 V CA 1.894 63.904 62.300 -0.483 0.000 1.036 41 V CB -0.567 30.677 31.823 -0.965 0.000 0.654 41 V HN 0.381 nan 8.190 nan 0.000 0.451 42 R N -0.262 120.100 120.500 -0.230 0.000 2.293 42 R HA -0.120 4.220 4.340 0.000 0.000 0.219 42 R C 2.080 178.332 176.300 -0.081 0.000 1.091 42 R CA 0.814 56.835 56.100 -0.131 0.000 1.004 42 R CB -0.190 30.047 30.300 -0.105 0.000 0.865 42 R HN 0.634 nan 8.270 nan 0.000 0.469 43 Q N 0.218 119.965 119.800 -0.088 0.000 2.425 43 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 43 Q C 0.211 176.189 176.000 -0.036 0.000 0.933 43 Q CA 0.278 56.049 55.803 -0.053 0.000 0.939 43 Q CB 0.645 29.351 28.738 -0.052 0.000 1.044 43 Q HN 0.189 nan 8.270 nan 0.000 0.513 44 S N 0.490 116.165 115.700 -0.043 0.000 2.617 44 S HA 0.483 4.954 4.470 0.000 0.000 0.283 44 S C -2.592 172.019 174.600 0.019 0.000 1.189 44 S CA -1.767 56.428 58.200 -0.008 0.000 1.036 44 S CB 1.249 64.443 63.200 -0.010 0.000 1.014 44 S HN -0.179 nan 8.310 nan 0.000 0.522 45 P HA 0.020 nan 4.420 nan 0.000 0.268 45 P C 1.211 178.557 177.300 0.077 0.000 1.208 45 P CA -0.535 62.592 63.100 0.046 0.000 0.777 45 P CB 0.338 32.064 31.700 0.043 0.000 0.875 46 L N 2.619 123.886 121.223 0.073 0.000 2.013 46 L HA -0.271 4.069 4.340 0.000 0.000 0.212 46 L C 1.986 178.929 176.870 0.122 0.000 1.073 46 L CA 2.802 57.706 54.840 0.106 0.000 0.753 46 L CB -1.665 40.408 42.059 0.023 0.000 0.890 46 L HN 0.433 nan 8.230 nan 0.000 0.432 47 A N -1.449 121.416 122.820 0.075 0.000 1.972 47 A HA -0.190 4.131 4.320 0.000 0.000 0.219 47 A C 2.190 179.849 177.584 0.125 0.000 1.169 47 A CA 2.131 54.215 52.037 0.079 0.000 0.635 47 A CB -0.771 18.258 19.000 0.047 0.000 0.810 47 A HN 0.513 nan 8.150 nan 0.000 0.446 48 T N -0.518 114.115 114.554 0.133 0.000 2.857 48 T HA -0.086 4.264 4.350 0.000 0.000 0.266 48 T C 2.038 176.891 174.700 0.256 0.000 1.048 48 T CA 1.307 63.507 62.100 0.167 0.000 1.139 48 T CB -0.191 68.757 68.868 0.133 0.000 0.874 48 T HN 0.511 nan 8.240 nan 0.000 0.455 49 R N 0.874 121.532 120.500 0.264 0.000 2.081 49 R HA 0.022 4.362 4.340 0.000 0.000 0.235 49 R C 2.770 179.338 176.300 0.447 0.000 1.131 49 R CA 1.213 57.543 56.100 0.382 0.000 0.960 49 R CB -0.167 30.335 30.300 0.336 0.000 0.856 49 R HN 0.340 nan 8.270 nan 0.000 0.436 50 R N 0.131 120.861 120.500 0.383 0.000 2.075 50 R HA -0.050 4.290 4.340 0.000 0.000 0.232 50 R C 2.351 178.784 176.300 0.222 0.000 1.126 50 R CA 1.294 57.593 56.100 0.331 0.000 0.963 50 R CB -0.355 30.083 30.300 0.230 0.000 0.858 50 R HN 0.204 nan 8.270 nan 0.000 0.435 51 A N 0.780 123.715 122.820 0.192 0.000 1.933 51 A HA -0.191 4.129 4.320 0.000 0.000 0.218 51 A C 1.968 179.625 177.584 0.123 0.000 1.175 51 A CA 1.073 53.188 52.037 0.130 0.000 0.628 51 A CB -0.635 18.432 19.000 0.112 0.000 0.814 51 A HN 0.336 nan 8.150 nan 0.000 0.444 52 F N 0.443 120.433 119.950 0.066 0.000 2.102 52 F HA -0.153 4.374 4.527 0.000 0.000 0.298 52 F C 1.990 177.707 175.800 -0.138 0.000 1.105 52 F CA 1.764 59.763 58.000 -0.001 0.000 1.239 52 F CB -0.110 38.957 39.000 0.111 0.000 0.991 52 F HN 0.137 nan 8.300 nan 0.000 0.474 53 L N -0.107 121.186 121.223 0.118 0.000 2.093 53 L HA -0.211 4.129 4.340 0.000 0.000 0.208 53 L C 2.380 179.229 176.870 -0.035 0.000 1.085 53 L CA 1.279 56.102 54.840 -0.030 0.000 0.755 53 L CB -0.675 41.394 42.059 0.017 0.000 0.904 53 L HN 0.068 nan 8.230 nan 0.000 0.435 54 K N 1.747 122.150 120.400 0.005 0.000 2.057 54 K HA -0.206 4.114 4.320 0.000 0.000 0.207 54 K C 1.953 178.511 176.600 -0.070 0.000 1.049 54 K CA 1.782 58.060 56.287 -0.015 0.000 0.931 54 K CB -0.123 32.385 32.500 0.012 0.000 0.714 54 K HN 0.263 nan 8.250 nan 0.000 0.440 55 K N 0.029 120.351 120.400 -0.129 0.000 2.362 55 K HA -0.010 4.310 4.320 0.000 0.000 0.200 55 K C 1.254 177.729 176.600 -0.209 0.000 1.046 55 K CA 1.134 57.309 56.287 -0.187 0.000 0.952 55 K CB 0.097 32.441 32.500 -0.260 0.000 0.753 55 K HN -0.122 nan 8.250 nan 0.000 0.466 56 K N 0.291 120.566 120.400 -0.208 0.000 2.487 56 K HA 0.115 4.435 4.320 0.000 0.000 0.192 56 K C 0.928 177.475 176.600 -0.088 0.000 1.027 56 K CA 0.791 56.984 56.287 -0.157 0.000 1.054 56 K CB 0.011 32.421 32.500 -0.151 0.000 0.824 56 K HN 0.566 nan 8.250 nan 0.000 0.510 57 G N 0.999 109.755 108.800 -0.072 0.000 2.157 57 G HA2 -0.248 3.713 3.960 0.000 0.000 0.248 57 G HA3 -0.248 3.713 3.960 0.000 0.000 0.248 57 G C -0.119 174.768 174.900 -0.022 0.000 0.979 57 G CA -0.176 44.899 45.100 -0.042 0.000 0.650 57 G HN 0.175 nan 8.290 nan 0.000 0.529 58 L N 2.101 123.311 121.223 -0.021 0.000 2.426 58 L HA 0.517 4.857 4.340 0.000 0.000 0.271 58 L C 1.664 178.541 176.870 0.012 0.000 1.169 58 L CA 0.850 55.691 54.840 0.000 0.000 0.836 58 L CB 0.793 42.855 42.059 0.004 0.000 1.112 58 L HN 0.429 nan 8.230 nan 0.000 0.465 59 T N -2.048 112.518 114.554 0.020 0.000 2.828 59 T HA 0.118 4.468 4.350 0.000 0.000 0.290 59 T C 0.824 175.547 174.700 0.038 0.000 1.019 59 T CA -0.723 61.391 62.100 0.024 0.000 1.031 59 T CB 0.634 69.515 68.868 0.022 0.000 1.001 59 T HN 0.551 nan 8.240 nan 0.000 0.531 60 D N 0.190 120.611 120.400 0.036 0.000 2.116 60 D HA -0.151 4.489 4.640 0.000 0.000 0.193 60 D C 1.828 178.161 176.300 0.055 0.000 0.998 60 D CA 1.751 55.778 54.000 0.045 0.000 0.836 60 D CB -0.304 40.514 40.800 0.031 0.000 0.951 60 D HN 0.903 nan 8.370 nan 0.000 0.449 61 E N 0.645 120.871 120.200 0.044 0.000 2.058 61 E HA -0.218 4.133 4.350 0.000 0.000 0.194 61 E C 1.804 178.440 176.600 0.060 0.000 0.997 61 E CA 1.116 57.544 56.400 0.047 0.000 0.801 61 E CB 0.067 29.788 29.700 0.035 0.000 0.746 61 E HN 0.303 nan 8.360 nan 0.000 0.450 62 E N 0.253 120.486 120.200 0.054 0.000 2.077 62 E HA -0.187 4.163 4.350 0.000 0.000 0.193 62 E C 2.181 178.827 176.600 0.077 0.000 0.989 62 E CA 1.346 57.779 56.400 0.054 0.000 0.800 62 E CB -0.092 29.631 29.700 0.038 0.000 0.746 62 E HN 0.387 nan 8.360 nan 0.000 0.452 63 I N 1.457 122.090 120.570 0.104 0.000 2.179 63 I HA -0.273 3.897 4.170 0.000 0.000 0.242 63 I C 1.827 178.119 176.117 0.292 0.000 1.088 63 I CA 1.045 62.455 61.300 0.184 0.000 1.357 63 I CB -0.262 37.863 38.000 0.209 0.000 1.051 63 I HN 0.039 nan 8.210 nan 0.000 0.409 64 D N 0.903 121.428 120.400 0.208 0.000 2.149 64 D HA -0.154 4.486 4.640 0.000 0.000 0.198 64 D C 2.332 178.741 176.300 0.181 0.000 0.990 64 D CA 1.317 55.431 54.000 0.191 0.000 0.839 64 D CB -0.270 40.586 40.800 0.094 0.000 0.948 64 D HN 0.317 nan 8.370 nan 0.000 0.460 65 L N 0.553 121.850 121.223 0.124 0.000 2.093 65 L HA -0.101 4.239 4.340 0.000 0.000 0.208 65 L C 2.557 179.478 176.870 0.084 0.000 1.085 65 L CA 0.980 55.873 54.840 0.089 0.000 0.755 65 L CB -0.376 41.718 42.059 0.058 0.000 0.904 65 L HN -0.034 nan 8.230 nan 0.000 0.435 66 A N -0.129 122.735 122.820 0.075 0.000 1.902 66 A HA -0.217 4.103 4.320 0.000 0.000 0.217 66 A C 2.055 179.619 177.584 -0.032 0.000 1.181 66 A CA 1.521 53.558 52.037 0.000 0.000 0.623 66 A CB -0.794 18.177 19.000 -0.049 0.000 0.818 66 A HN 0.288 nan 8.150 nan 0.000 0.443 67 F N -0.092 119.888 119.950 0.049 0.000 2.134 67 F HA -0.186 4.341 4.527 0.000 0.000 0.299 67 F C 2.652 178.469 175.800 0.029 0.000 1.097 67 F CA 1.885 59.910 58.000 0.042 0.000 1.264 67 F CB -0.438 38.586 39.000 0.040 0.000 1.001 67 F HN 0.372 nan 8.300 nan 0.000 0.479 68 Q N 0.255 120.179 119.800 0.207 0.000 2.061 68 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 68 Q C 1.993 178.038 176.000 0.075 0.000 0.984 68 Q CA 2.011 57.885 55.803 0.117 0.000 0.846 68 Q CB -0.217 28.573 28.738 0.087 0.000 0.902 68 Q HN 0.497 nan 8.270 nan 0.000 0.421 69 Q N 0.347 120.179 119.800 0.054 0.000 2.378 69 Q HA -0.014 4.327 4.340 0.000 0.000 0.205 69 Q C 1.019 177.026 176.000 0.012 0.000 0.954 69 Q CA 0.535 56.354 55.803 0.026 0.000 0.901 69 Q CB 0.316 29.064 28.738 0.016 0.000 0.981 69 Q HN 0.352 nan 8.270 nan 0.000 0.483 70 S N 0.000 115.703 115.700 0.006 0.000 2.498 70 S HA 0.000 4.470 4.470 0.000 0.000 0.327 70 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 70 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 70 S HN 0.000 nan 8.310 nan 0.000 0.517