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 2ief_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DLNR 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.144 176.300 -0.261 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 Y N 2.185 122.479 120.300 -0.011 0.000 2.446 2 Y HA 0.810 5.360 4.550 -0.000 0.000 0.338 2 Y C -0.696 175.248 175.900 0.073 0.000 1.055 2 Y CA -0.578 57.548 58.100 0.044 0.000 1.101 2 Y CB 1.764 40.283 38.460 0.099 0.000 1.221 2 Y HN 0.611 8.891 8.280 0.000 0.000 0.460 3 L N 1.586 122.972 121.223 0.271 0.000 2.319 3 L HA 0.575 4.915 4.340 -0.001 0.000 0.267 3 L C 0.271 177.275 176.870 0.225 0.000 1.011 3 L CA -1.210 53.750 54.840 0.200 0.000 0.818 3 L CB 2.033 44.200 42.059 0.179 0.000 1.316 3 L HN 0.708 8.938 8.230 0.000 0.000 0.432 4 T N -1.664 112.977 114.554 0.145 0.000 2.802 4 T HA 0.108 4.458 4.350 -0.001 0.000 0.305 4 T C 1.087 175.804 174.700 0.028 0.000 1.053 4 T CA -0.402 61.777 62.100 0.132 0.000 1.058 4 T CB 0.976 69.897 68.868 0.088 0.000 0.988 4 T HN 0.612 8.852 8.240 0.000 0.000 0.539 5 L N 0.424 121.675 121.223 0.047 0.000 2.012 5 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 5 L C 3.103 179.923 176.870 -0.083 0.000 1.073 5 L CA 1.760 56.510 54.840 -0.149 0.000 0.748 5 L CB -0.530 41.617 42.059 0.147 0.000 0.891 5 L HN 0.910 9.140 8.230 0.000 0.000 0.431 6 Q N -0.257 119.544 119.800 0.000 0.000 2.030 6 Q HA -0.293 4.047 4.340 -0.001 0.000 0.204 6 Q C 2.099 178.091 176.000 -0.013 0.000 0.986 6 Q CA 2.496 58.299 55.803 0.000 0.000 0.843 6 Q CB -0.089 28.655 28.738 0.010 0.000 0.904 6 Q HN 0.580 8.850 8.270 0.000 0.000 0.420 7 E N -0.820 119.380 120.200 0.000 0.000 2.118 7 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 7 E C 1.466 178.055 176.600 -0.019 0.000 0.992 7 E CA 1.175 57.574 56.400 -0.002 0.000 0.804 7 E CB -0.254 29.462 29.700 0.027 0.000 0.741 7 E HN 0.495 8.855 8.360 0.000 0.000 0.458 8 W N 1.936 123.092 121.300 -0.241 0.000 2.381 8 W HA -0.161 4.498 4.660 -0.001 0.000 0.301 8 W C 2.013 178.411 176.519 -0.200 0.000 1.205 8 W CA 1.699 58.870 57.345 -0.289 0.000 1.285 8 W CB -0.210 28.835 29.460 -0.691 0.000 1.133 8 W HN -0.015 8.165 8.180 0.000 0.000 0.521 9 N N 0.445 119.100 118.700 -0.075 0.000 2.270 9 N HA -0.125 4.614 4.740 -0.001 0.000 0.181 9 N C 1.720 177.104 175.510 -0.211 0.000 1.016 9 N CA 1.987 54.948 53.050 -0.150 0.000 0.870 9 N CB -0.633 37.868 38.487 0.024 0.000 0.979 9 N HN 0.110 8.490 8.380 0.000 0.000 0.431 10 A N 0.091 122.819 122.820 -0.152 0.000 2.067 10 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 10 A C 1.927 179.413 177.584 -0.163 0.000 1.158 10 A CA 0.920 52.883 52.037 -0.124 0.000 0.661 10 A CB -0.218 18.735 19.000 -0.079 0.000 0.801 10 A HN 0.343 8.493 8.150 0.000 0.000 0.452 11 R N -0.819 119.530 120.500 -0.252 0.000 2.393 11 R HA 0.141 4.480 4.340 -0.001 0.000 0.244 11 R C -0.135 175.982 176.300 -0.305 0.000 0.920 11 R CA -0.204 55.751 56.100 -0.242 0.000 1.076 11 R CB 0.246 30.410 30.300 -0.227 0.000 1.119 11 R HN 0.421 8.691 8.270 0.000 0.000 0.524 12 Q N 0.502 120.076 119.800 -0.378 0.000 2.317 12 Q HA 0.134 4.473 4.340 -0.001 0.000 0.229 12 Q C 0.956 176.852 176.000 -0.173 0.000 0.984 12 Q CA -0.069 55.527 55.803 -0.345 0.000 0.911 12 Q CB 0.735 29.221 28.738 -0.420 0.000 1.217 12 Q HN -0.073 8.197 8.270 0.000 0.000 0.501 13 R N 0.295 120.724 120.500 -0.120 0.000 2.162 13 R HA -0.158 4.182 4.340 -0.001 0.000 0.245 13 R C 0.294 176.565 176.300 -0.049 0.000 1.129 13 R CA 1.845 57.907 56.100 -0.064 0.000 0.940 13 R CB 0.159 30.437 30.300 -0.037 0.000 0.875 13 R HN 0.269 8.539 8.270 0.000 0.000 0.437 14 R N -0.128 120.353 120.500 -0.031 0.000 2.514 14 R HA 0.305 4.644 4.340 -0.001 0.000 0.296 14 R C -2.656 173.643 176.300 -0.002 0.000 1.012 14 R CA -2.143 53.951 56.100 -0.011 0.000 0.897 14 R CB 1.740 32.052 30.300 0.020 0.000 1.184 14 R HN 0.108 8.378 8.270 0.000 0.000 0.440 15 P HA 0.230 4.650 4.420 0.000 0.000 0.271 15 P C -0.372 176.921 177.300 -0.011 0.000 1.216 15 P CA -0.391 62.688 63.100 -0.035 0.000 0.771 15 P CB 0.982 32.649 31.700 -0.056 0.000 0.864 16 R N 0.964 121.451 120.500 -0.023 0.000 2.843 16 R HA 0.430 4.769 4.340 -0.001 0.000 0.232 16 R C 0.534 176.775 176.300 -0.099 0.000 1.305 16 R CA -0.946 55.114 56.100 -0.065 0.000 1.096 16 R CB -0.310 29.902 30.300 -0.146 0.000 1.455 16 R HN 0.595 8.865 8.270 0.000 0.000 0.520 17 S N -0.016 115.616 115.700 -0.115 0.000 2.568 17 S HA 0.067 4.536 4.470 -0.001 0.000 0.282 17 S C 1.663 176.181 174.600 -0.137 0.000 1.338 17 S CA -0.471 57.667 58.200 -0.103 0.000 1.045 17 S CB 0.243 63.390 63.200 -0.088 0.000 0.873 17 S HN 0.498 8.808 8.310 0.000 0.000 0.516 18 L N 0.515 121.688 121.223 -0.084 0.000 2.079 18 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 18 L C 2.852 179.669 176.870 -0.087 0.000 1.081 18 L CA 1.804 56.606 54.840 -0.064 0.000 0.752 18 L CB -0.780 41.268 42.059 -0.018 0.000 0.896 18 L HN 0.767 8.997 8.230 0.000 0.000 0.433 19 E N 0.253 120.400 120.200 -0.089 0.000 2.153 19 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 19 E C 2.039 178.544 176.600 -0.159 0.000 0.988 19 E CA 1.688 58.038 56.400 -0.084 0.000 0.811 19 E CB -0.103 29.561 29.700 -0.059 0.000 0.746 19 E HN 0.286 8.646 8.360 0.000 0.000 0.466 20 T N -0.428 113.968 114.554 -0.262 0.000 2.777 20 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 20 T C 1.840 176.048 174.700 -0.820 0.000 1.040 20 T CA 1.312 63.125 62.100 -0.478 0.000 1.141 20 T CB -0.249 68.303 68.868 -0.527 0.000 0.868 20 T HN 0.018 8.258 8.240 0.000 0.000 0.444 21 V N 1.555 121.058 119.914 -0.686 0.000 2.490 21 V HA -0.160 3.960 4.120 -0.001 0.000 0.250 21 V C 2.549 178.575 176.094 -0.113 0.000 1.061 21 V CA 1.536 63.547 62.300 -0.480 0.000 1.064 21 V CB -0.618 31.155 31.823 -0.083 0.000 0.670 21 V HN 0.382 8.572 8.190 0.000 0.000 0.461 22 R N -0.142 120.303 120.500 -0.091 0.000 2.081 22 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 22 R C 2.551 178.840 176.300 -0.018 0.000 1.131 22 R CA 1.640 57.734 56.100 -0.009 0.000 0.960 22 R CB -0.405 29.927 30.300 0.052 0.000 0.856 22 R HN 0.408 8.678 8.270 0.000 0.000 0.436 23 R N 0.147 120.618 120.500 -0.048 0.000 2.096 23 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 23 R C 1.629 178.012 176.300 0.139 0.000 1.127 23 R CA 1.417 57.528 56.100 0.019 0.000 0.968 23 R CB -0.094 30.204 30.300 -0.003 0.000 0.861 23 R HN 0.256 8.526 8.270 0.000 0.000 0.440 24 W N 0.113 121.400 121.300 -0.021 0.000 2.338 24 W HA -0.131 4.529 4.660 -0.000 0.000 0.304 24 W C 2.092 178.522 176.519 -0.149 0.000 1.212 24 W CA 0.555 57.873 57.345 -0.045 0.000 1.264 24 W CB -1.001 28.463 29.460 0.006 0.000 1.142 24 W HN -0.030 8.150 8.180 0.000 0.000 0.512 25 V N 0.413 120.327 119.914 -0.000 0.000 2.379 25 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 25 V C 2.389 178.366 176.094 -0.194 0.000 1.044 25 V CA 1.707 63.836 62.300 -0.285 0.000 1.036 25 V CB -0.789 30.622 31.823 -0.686 0.000 0.664 25 V HN 0.078 8.268 8.190 0.000 0.000 0.453 26 R N 0.025 120.478 120.500 -0.079 0.000 2.127 26 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 26 R C 1.853 178.142 176.300 -0.018 0.000 1.134 26 R CA 1.369 57.459 56.100 -0.017 0.000 0.975 26 R CB -0.143 30.173 30.300 0.026 0.000 0.865 26 R HN 0.613 8.883 8.270 0.000 0.000 0.447 27 E N -0.209 119.989 120.200 -0.002 0.000 2.463 27 E HA 0.095 4.444 4.350 -0.001 0.000 0.193 27 E C -0.310 176.266 176.600 -0.040 0.000 1.041 27 E CA -0.105 56.301 56.400 0.010 0.000 0.879 27 E CB 0.633 30.375 29.700 0.069 0.000 0.997 27 E HN 0.051 8.411 8.360 0.000 0.000 0.478 28 S N 0.328 115.954 115.700 -0.123 0.000 3.749 28 S HA -0.208 4.262 4.470 -0.001 0.000 0.348 28 S C 0.832 175.266 174.600 -0.277 0.000 1.045 28 S CA 0.515 58.565 58.200 -0.250 0.000 1.051 28 S CB -1.015 62.091 63.200 -0.157 0.000 0.898 28 S HN 0.377 8.687 8.310 0.000 0.000 0.472 29 R N -0.056 120.318 120.500 -0.210 0.000 2.280 29 R HA 0.259 4.598 4.340 -0.001 0.000 0.195 29 R C 0.525 176.728 176.300 -0.161 0.000 0.935 29 R CA 0.485 56.510 56.100 -0.125 0.000 1.033 29 R CB 0.319 30.528 30.300 -0.151 0.000 0.964 29 R HN 0.410 8.680 8.270 0.000 0.000 0.489 30 I N 0.798 121.137 120.570 -0.385 0.000 2.404 30 I HA 0.303 4.473 4.170 -0.001 0.000 0.293 30 I C -0.754 175.031 176.117 -0.554 0.000 0.992 30 I CA -0.467 60.639 61.300 -0.324 0.000 1.149 30 I CB 1.377 39.128 38.000 -0.415 0.000 1.315 30 I HN -0.143 8.067 8.210 0.000 0.000 0.446 31 F N 6.085 125.983 119.950 -0.086 0.000 2.539 31 F HA 0.437 4.964 4.527 -0.000 0.000 0.318 31 F C -2.100 173.684 175.800 -0.026 0.000 1.135 31 F CA -1.990 55.971 58.000 -0.065 0.000 0.915 31 F CB 2.016 40.991 39.000 -0.043 0.000 1.176 31 F HN 0.249 8.549 8.300 0.000 0.000 0.440 32 P HA 0.109 4.529 4.420 0.000 0.000 0.269 32 P C -2.694 174.489 177.300 -0.194 0.000 1.215 32 P CA -1.313 61.797 63.100 0.015 0.000 0.780 32 P CB -0.008 31.694 31.700 0.003 0.000 0.898 33 P HA 0.247 4.667 4.420 0.000 0.000 0.276 33 P C -2.442 174.658 177.300 -0.333 0.000 1.243 33 P CA -1.405 61.447 63.100 -0.413 0.000 0.768 33 P CB -0.672 30.808 31.700 -0.367 0.000 0.856 34 P HA 0.156 4.576 4.420 0.000 0.000 0.272 34 P C -0.477 176.763 177.300 -0.100 0.000 1.240 34 P CA -0.054 62.795 63.100 -0.417 0.000 0.791 34 P CB 0.458 31.563 31.700 -0.992 0.000 0.978 35 V N 1.586 121.535 119.914 0.058 0.000 2.604 35 V HA 0.261 4.381 4.120 -0.001 0.000 0.305 35 V C 0.287 176.440 176.094 0.099 0.000 1.043 35 V CA -0.730 61.622 62.300 0.087 0.000 0.888 35 V CB 1.870 33.705 31.823 0.019 0.000 0.995 35 V HN 0.413 8.603 8.190 0.000 0.000 0.429 36 K N 2.830 123.214 120.400 -0.027 0.000 2.171 36 K HA 0.140 4.460 4.320 -0.001 0.000 0.274 36 K C -0.341 176.175 176.600 -0.140 0.000 1.110 36 K CA -0.267 55.870 56.287 -0.251 0.000 0.952 36 K CB -0.066 32.184 32.500 -0.417 0.000 1.309 36 K HN 0.704 8.954 8.250 0.000 0.000 0.414 37 D N 3.700 124.046 120.400 -0.090 0.000 2.416 37 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 37 D C 0.940 177.194 176.300 -0.077 0.000 1.250 37 D CA 1.262 55.219 54.000 -0.071 0.000 0.967 37 D CB 0.115 40.885 40.800 -0.051 0.000 1.059 37 D HN 0.761 9.131 8.370 0.000 0.000 0.512 38 G N 4.846 113.596 108.800 -0.082 0.000 3.031 38 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.289 38 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.289 38 G C 0.919 175.759 174.900 -0.101 0.000 1.393 38 G CA 0.375 45.430 45.100 -0.075 0.000 1.010 38 G HN 0.643 8.933 8.290 0.000 0.000 0.579 39 R N 1.722 122.164 120.500 -0.096 0.000 2.476 39 R HA 0.444 4.784 4.340 -0.001 0.000 0.276 39 R C 0.511 176.728 176.300 -0.139 0.000 0.941 39 R CA 0.903 56.936 56.100 -0.112 0.000 1.088 39 R CB 0.296 30.555 30.300 -0.068 0.000 1.216 39 R HN 0.753 9.023 8.270 0.000 0.000 0.533 40 E N 0.414 120.537 120.200 -0.128 0.000 2.317 40 E HA 0.216 4.565 4.350 -0.001 0.000 0.270 40 E C -1.560 174.995 176.600 -0.075 0.000 0.885 40 E CA -1.098 55.254 56.400 -0.080 0.000 0.760 40 E CB 1.130 30.836 29.700 0.010 0.000 1.227 40 E HN -0.012 8.348 8.360 0.000 0.000 0.434 41 Y N 1.458 121.812 120.300 0.089 0.000 2.309 41 Y HA 0.264 4.814 4.550 -0.000 0.000 0.327 41 Y C 0.034 176.055 175.900 0.201 0.000 1.172 41 Y CA -0.310 57.856 58.100 0.109 0.000 1.280 41 Y CB 0.979 39.536 38.460 0.162 0.000 1.234 41 Y HN 0.374 8.654 8.280 0.000 0.000 0.512 42 L N 5.050 126.478 121.223 0.341 0.000 2.298 42 L HA 0.380 4.719 4.340 -0.001 0.000 0.284 42 L C -1.141 175.985 176.870 0.427 0.000 1.013 42 L CA -0.674 54.390 54.840 0.372 0.000 0.824 42 L CB 0.651 42.831 42.059 0.202 0.000 1.221 42 L HN 0.437 8.667 8.230 0.000 0.000 0.418 43 F N 1.754 121.797 119.950 0.156 0.000 2.394 43 F HA 0.294 4.820 4.527 -0.001 0.000 0.340 43 F C 0.943 176.840 175.800 0.162 0.000 1.105 43 F CA -0.529 57.504 58.000 0.054 0.000 1.124 43 F CB 0.412 39.288 39.000 -0.207 0.000 1.145 43 F HN 0.397 8.697 8.300 0.000 0.000 0.505 44 H N 3.519 122.664 119.070 0.125 0.000 2.815 44 H HA 0.004 4.559 4.556 -0.001 0.000 0.350 44 H C 1.063 176.408 175.328 0.027 0.000 1.080 44 H CA 0.424 56.331 56.048 -0.236 0.000 1.433 44 H CB 1.048 30.622 29.762 -0.313 0.000 1.432 44 H HN 0.885 9.165 8.280 0.000 0.000 0.592 45 E N 1.426 121.309 120.200 -0.529 0.000 2.333 45 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 45 E C 1.444 178.099 176.600 0.091 0.000 1.007 45 E CA 1.137 57.462 56.400 -0.125 0.000 0.845 45 E CB 0.046 29.606 29.700 -0.233 0.000 0.766 45 E HN 0.498 8.858 8.360 0.000 0.000 0.507 46 S N 0.472 116.305 115.700 0.222 0.000 2.562 46 S HA 0.270 4.740 4.470 -0.001 0.000 0.221 46 S C 0.997 175.786 174.600 0.314 0.000 0.975 46 S CA -0.148 58.231 58.200 0.298 0.000 0.918 46 S CB 0.070 63.484 63.200 0.357 0.000 0.772 46 S HN 0.411 8.721 8.310 0.000 0.000 0.531 47 A N 1.809 124.863 122.820 0.390 0.000 2.462 47 A HA 0.581 4.901 4.320 -0.001 0.000 0.243 47 A C 0.190 178.098 177.584 0.539 0.000 1.076 47 A CA -0.197 52.052 52.037 0.353 0.000 0.773 47 A CB 0.189 19.300 19.000 0.185 0.000 1.010 47 A HN 1.173 9.323 8.150 0.000 0.000 0.493 48 V N 0.033 120.179 119.914 0.386 0.000 2.888 48 V HA 0.546 4.666 4.120 -0.001 0.000 0.309 48 V C -0.263 176.015 176.094 0.308 0.000 1.114 48 V CA -1.236 61.312 62.300 0.413 0.000 0.940 48 V CB 1.502 33.470 31.823 0.241 0.000 1.021 48 V HN 0.927 9.117 8.190 0.000 0.000 0.426 49 K N 2.550 123.129 120.400 0.297 0.000 2.416 49 K HA 0.461 4.781 4.320 -0.001 0.000 0.283 49 K C -0.073 176.543 176.600 0.028 0.000 1.037 49 K CA -0.196 56.119 56.287 0.047 0.000 0.995 49 K CB 1.108 33.482 32.500 -0.210 0.000 0.938 49 K HN 1.018 9.268 8.250 0.000 0.000 0.475 50 V N 0.645 120.591 119.914 0.053 0.000 2.743 50 V HA 0.514 4.634 4.120 -0.001 0.000 0.301 50 V C -0.180 175.896 176.094 -0.031 0.000 1.057 50 V CA -0.363 61.954 62.300 0.029 0.000 1.006 50 V CB 1.617 33.469 31.823 0.048 0.000 1.024 50 V HN 0.982 9.172 8.190 0.000 0.000 0.473 51 D N 1.372 121.751 120.400 -0.035 0.000 3.455 51 D HA 0.863 5.503 4.640 -0.001 0.000 0.320 51 D C -1.103 175.178 176.300 -0.032 0.000 1.401 51 D CA 0.460 54.435 54.000 -0.042 0.000 0.982 51 D CB 1.676 42.451 40.800 -0.042 0.000 1.397 51 D HN 1.550 9.920 8.370 0.000 0.000 0.607 52 L N -1.254 119.953 121.223 -0.026 0.000 3.349 52 L HA 0.733 5.072 4.340 -0.001 0.000 0.265 52 L C -0.465 176.396 176.870 -0.015 0.000 0.964 52 L CA 0.305 55.133 54.840 -0.021 0.000 1.103 52 L CB 0.305 42.364 42.059 0.000 0.000 1.838 52 L HN 1.182 9.412 8.230 0.000 0.000 0.527 53 N N -0.120 118.572 118.700 -0.014 0.000 3.453 53 N HA 1.259 5.999 4.740 -0.001 0.000 0.350 53 N C 0.073 175.578 175.510 -0.009 0.000 1.449 53 N CA 1.299 54.343 53.050 -0.010 0.000 0.863 53 N CB 0.509 38.996 38.487 0.000 0.000 2.022 53 N HN 3.113 11.493 8.380 0.000 0.000 0.473 54 R N 0.000 120.496 120.500 -0.007 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 54 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 54 R CB 0.000 30.300 30.300 0.000 0.000 0.687 54 R HN 0.000 8.270 8.270 0.000 0.000 0.535