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 3ag3_1_L 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 0.000 175.330 175.328 0.003 0.000 0.993 2 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 2 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 3 Y N 1.310 121.215 120.300 -0.659 0.000 2.298 3 Y HA 0.129 4.679 4.550 0.000 0.000 0.329 3 Y C 0.868 176.609 175.900 -0.265 0.000 1.293 3 Y CA -0.359 57.477 58.100 -0.440 0.000 1.388 3 Y CB 0.348 38.469 38.460 -0.565 0.000 1.309 3 Y HN 0.313 nan 8.280 nan 0.000 0.544 4 E N 1.478 121.685 120.200 0.011 0.000 2.354 4 E HA 0.168 4.518 4.350 0.000 0.000 0.269 4 E C -0.753 175.831 176.600 -0.028 0.000 1.036 4 E CA -0.138 56.249 56.400 -0.020 0.000 0.876 4 E CB 0.981 30.651 29.700 -0.050 0.000 1.009 4 E HN 0.617 nan 8.360 nan 0.000 0.416 5 E N -0.340 119.852 120.200 -0.013 0.000 2.339 5 E HA 0.684 5.034 4.350 0.000 0.000 0.262 5 E C -0.417 176.169 176.600 -0.024 0.000 0.934 5 E CA -0.879 55.516 56.400 -0.009 0.000 0.802 5 E CB 2.043 31.759 29.700 0.027 0.000 1.275 5 E HN 0.606 nan 8.360 nan 0.000 0.427 6 G N 1.062 109.846 108.800 -0.027 0.000 2.587 6 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 6 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 6 G C -2.982 171.888 174.900 -0.050 0.000 1.236 6 G CA -1.352 43.729 45.100 -0.031 0.000 0.820 6 G HN 0.316 nan 8.290 nan 0.000 0.645 7 P HA 0.369 nan 4.420 nan 0.000 0.265 7 P C 1.201 178.452 177.300 -0.081 0.000 1.193 7 P CA 2.142 65.208 63.100 -0.058 0.000 0.765 7 P CB 0.765 32.441 31.700 -0.041 0.000 0.823 8 G N 2.402 111.132 108.800 -0.116 0.000 2.199 8 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 8 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 8 G C 0.958 175.744 174.900 -0.189 0.000 0.982 8 G CA 0.029 45.037 45.100 -0.152 0.000 0.632 8 G HN 0.507 nan 8.290 nan 0.000 0.529 9 K N 0.350 120.653 120.400 -0.162 0.000 2.402 9 K HA 0.137 4.457 4.320 0.000 0.000 0.203 9 K C 1.117 177.609 176.600 -0.180 0.000 1.077 9 K CA 0.592 56.782 56.287 -0.161 0.000 1.051 9 K CB 0.262 32.700 32.500 -0.104 0.000 0.907 9 K HN 0.601 nan 8.250 nan 0.000 0.554 10 N N 1.800 120.393 118.700 -0.179 0.000 2.455 10 N HA 0.084 4.824 4.740 0.000 0.000 0.258 10 N C 0.098 175.483 175.510 -0.209 0.000 1.158 10 N CA -0.243 52.712 53.050 -0.158 0.000 0.893 10 N CB -0.439 37.990 38.487 -0.097 0.000 1.173 10 N HN 0.195 nan 8.380 nan 0.000 0.503 11 I N -4.459 115.923 120.570 -0.314 0.000 2.894 11 I HA 0.481 4.651 4.170 0.000 0.000 0.302 11 I C -2.199 173.670 176.117 -0.414 0.000 1.188 11 I CA -2.024 59.010 61.300 -0.443 0.000 1.014 11 I CB 2.351 39.818 38.000 -0.889 0.000 1.242 11 I HN -0.335 nan 8.210 nan 0.000 0.430 12 P HA 0.152 nan 4.420 nan 0.000 0.253 12 P C -0.473 176.808 177.300 -0.031 0.000 1.260 12 P CA 0.465 63.490 63.100 -0.126 0.000 0.800 12 P CB -0.331 31.354 31.700 -0.025 0.000 1.162 13 F N -2.143 117.723 119.950 -0.141 0.000 2.593 13 F HA 0.715 5.242 4.527 0.000 0.000 0.320 13 F C 0.086 175.822 175.800 -0.106 0.000 1.060 13 F CA -1.786 56.133 58.000 -0.136 0.000 0.940 13 F CB 0.786 39.676 39.000 -0.184 0.000 1.268 13 F HN -0.360 nan 8.300 nan 0.000 0.475 14 S N 0.554 116.295 115.700 0.068 0.000 2.545 14 S HA 0.437 4.907 4.470 0.000 0.000 0.275 14 S C 0.230 174.862 174.600 0.053 0.000 1.299 14 S CA -0.277 57.914 58.200 -0.015 0.000 1.048 14 S CB 1.001 64.202 63.200 0.002 0.000 0.938 14 S HN 1.116 nan 8.310 nan 0.000 0.496 15 V N 2.714 122.607 119.914 -0.034 0.000 3.043 15 V HA 0.461 4.581 4.120 0.000 0.000 0.357 15 V C 1.231 177.305 176.094 -0.033 0.000 1.372 15 V CA -0.001 62.299 62.300 0.000 0.000 1.214 15 V CB -0.033 31.781 31.823 -0.015 0.000 1.224 15 V HN 0.767 nan 8.190 nan 0.000 0.507 16 E N 1.797 121.980 120.200 -0.029 0.000 2.152 16 E HA -0.036 4.314 4.350 0.000 0.000 0.192 16 E C 0.869 177.454 176.600 -0.026 0.000 0.983 16 E CA 0.927 57.309 56.400 -0.029 0.000 0.818 16 E CB 0.078 29.766 29.700 -0.021 0.000 0.758 16 E HN 0.766 nan 8.360 nan 0.000 0.467 17 N N -0.116 118.572 118.700 -0.021 0.000 2.399 17 N HA 0.044 4.784 4.740 0.000 0.000 0.284 17 N C 0.258 175.709 175.510 -0.098 0.000 1.025 17 N CA -0.158 52.875 53.050 -0.029 0.000 0.885 17 N CB 1.192 39.700 38.487 0.036 0.000 1.339 17 N HN 0.085 nan 8.380 nan 0.000 0.487 18 K N 2.221 122.456 120.400 -0.274 0.000 2.288 18 K HA -0.012 4.308 4.320 0.000 0.000 0.201 18 K C 0.774 177.069 176.600 -0.508 0.000 1.048 18 K CA 0.744 56.754 56.287 -0.462 0.000 0.956 18 K CB 0.061 32.154 32.500 -0.678 0.000 0.746 18 K HN 0.513 nan 8.250 nan 0.000 0.461 19 W N 1.412 122.725 121.300 0.022 0.000 2.539 19 W HA 0.212 4.872 4.660 -0.000 0.000 0.281 19 W C 2.566 179.097 176.519 0.020 0.000 1.220 19 W CA -0.190 57.166 57.345 0.019 0.000 1.332 19 W CB 0.078 29.547 29.460 0.014 0.000 1.095 19 W HN -0.023 nan 8.180 nan 0.000 0.571 20 R N 0.863 121.476 120.500 0.188 0.000 2.092 20 R HA -0.169 4.171 4.340 0.000 0.000 0.231 20 R C 2.138 178.480 176.300 0.071 0.000 1.119 20 R CA 1.419 57.590 56.100 0.117 0.000 0.970 20 R CB -0.597 29.753 30.300 0.084 0.000 0.864 20 R HN 0.187 nan 8.270 nan 0.000 0.440 21 L N 1.058 122.302 121.223 0.036 0.000 2.042 21 L HA -0.156 4.184 4.340 0.000 0.000 0.210 21 L C 2.074 178.952 176.870 0.014 0.000 1.076 21 L CA 1.517 56.370 54.840 0.021 0.000 0.749 21 L CB -0.619 41.443 42.059 0.005 0.000 0.893 21 L HN 0.275 nan 8.230 nan 0.000 0.432 22 L N -0.073 121.171 121.223 0.034 0.000 2.042 22 L HA -0.118 4.222 4.340 0.000 0.000 0.210 22 L C 2.461 179.389 176.870 0.096 0.000 1.076 22 L CA 2.146 57.034 54.840 0.080 0.000 0.749 22 L CB -1.097 41.066 42.059 0.174 0.000 0.893 22 L HN 0.303 nan 8.230 nan 0.000 0.432 23 A N -1.184 121.697 122.820 0.103 0.000 1.898 23 A HA -0.145 4.175 4.320 0.000 0.000 0.216 23 A C 2.192 179.807 177.584 0.051 0.000 1.181 23 A CA 1.807 53.895 52.037 0.083 0.000 0.620 23 A CB -0.469 18.580 19.000 0.082 0.000 0.819 23 A HN 0.448 nan 8.150 nan 0.000 0.442 24 M N -0.933 118.681 119.600 0.023 0.000 2.132 24 M HA -0.019 4.461 4.480 0.000 0.000 0.263 24 M C 2.265 178.536 176.300 -0.049 0.000 1.065 24 M CA 1.434 56.720 55.300 -0.022 0.000 1.122 24 M CB -1.149 31.410 32.600 -0.068 0.000 1.365 24 M HN 0.449 nan 8.290 nan 0.000 0.411 25 M N -1.121 118.452 119.600 -0.046 0.000 2.132 25 M HA -0.165 4.315 4.480 0.000 0.000 0.263 25 M C 2.132 178.535 176.300 0.172 0.000 1.065 25 M CA 1.521 56.821 55.300 0.001 0.000 1.122 25 M CB -0.689 31.960 32.600 0.082 0.000 1.365 25 M HN 0.212 nan 8.290 nan 0.000 0.411 26 T N 1.274 115.915 114.554 0.144 0.000 2.665 26 T HA -0.153 4.197 4.350 0.000 0.000 0.268 26 T C 1.747 176.521 174.700 0.122 0.000 1.035 26 T CA 1.316 63.502 62.100 0.142 0.000 1.151 26 T CB -0.277 68.651 68.868 0.100 0.000 0.862 26 T HN 0.299 nan 8.240 nan 0.000 0.438 27 L N -0.606 120.669 121.223 0.087 0.000 2.109 27 L HA 0.033 4.373 4.340 0.000 0.000 0.207 27 L C 2.176 179.085 176.870 0.065 0.000 1.086 27 L CA 0.979 55.858 54.840 0.065 0.000 0.760 27 L CB -0.435 41.651 42.059 0.045 0.000 0.910 27 L HN 0.233 nan 8.230 nan 0.000 0.437 28 F N 0.602 120.469 119.950 -0.138 0.000 2.014 28 F HA -0.229 4.298 4.527 0.000 0.000 0.295 28 F C 2.200 177.879 175.800 -0.202 0.000 1.145 28 F CA 1.638 59.479 58.000 -0.266 0.000 1.178 28 F CB -0.574 38.106 39.000 -0.533 0.000 0.972 28 F HN -0.146 nan 8.300 nan 0.000 0.476 29 F N 0.328 120.315 119.950 0.061 0.000 2.186 29 F HA -0.024 4.503 4.527 0.000 0.000 0.299 29 F C 2.642 178.443 175.800 0.002 0.000 1.090 29 F CA 0.920 58.893 58.000 -0.046 0.000 1.307 29 F CB -1.136 37.889 39.000 0.042 0.000 1.019 29 F HN 0.127 nan 8.300 nan 0.000 0.489 30 G N -0.324 108.611 108.800 0.225 0.000 2.422 30 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 30 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 30 G C 1.734 176.739 174.900 0.176 0.000 1.140 30 G CA 1.024 46.242 45.100 0.197 0.000 0.775 30 G HN 0.440 nan 8.290 nan 0.000 0.545 31 S N 0.626 116.368 115.700 0.070 0.000 2.383 31 S HA 0.062 4.532 4.470 0.000 0.000 0.227 31 S C 2.453 177.073 174.600 0.034 0.000 1.026 31 S CA 1.421 59.636 58.200 0.025 0.000 0.981 31 S CB -0.756 62.417 63.200 -0.045 0.000 0.818 31 S HN 0.397 nan 8.310 nan 0.000 0.472 32 G N 0.910 109.706 108.800 -0.007 0.000 2.433 32 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 32 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 32 G C 1.210 176.204 174.900 0.157 0.000 1.186 32 G CA 0.783 45.890 45.100 0.012 0.000 0.779 32 G HN 0.492 nan 8.290 nan 0.000 0.543 33 F N 2.343 122.350 119.950 0.094 0.000 2.161 33 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 33 F C 2.753 178.735 175.800 0.304 0.000 1.089 33 F CA 1.424 59.529 58.000 0.175 0.000 1.282 33 F CB -0.037 39.062 39.000 0.165 0.000 1.010 33 F HN 0.221 nan 8.300 nan 0.000 0.485 34 A N -0.174 122.863 122.820 0.360 0.000 2.016 34 A HA 0.133 4.453 4.320 0.000 0.000 0.217 34 A C 2.352 180.185 177.584 0.416 0.000 1.162 34 A CA 1.042 53.335 52.037 0.428 0.000 0.662 34 A CB -1.309 17.913 19.000 0.371 0.000 0.812 34 A HN 0.433 nan 8.150 nan 0.000 0.450 35 A N 0.854 123.798 122.820 0.207 0.000 1.892 35 A HA -0.111 4.209 4.320 0.000 0.000 0.218 35 A C 0.191 177.832 177.584 0.096 0.000 1.188 35 A CA 2.097 54.220 52.037 0.143 0.000 0.631 35 A CB -1.699 17.321 19.000 0.033 0.000 0.822 35 A HN 0.445 nan 8.150 nan 0.000 0.447 36 P HA -0.063 nan 4.420 nan 0.000 0.219 36 P C 0.986 178.112 177.300 -0.289 0.000 1.150 36 P CA 0.815 63.781 63.100 -0.222 0.000 0.814 36 P CB -0.166 31.275 31.700 -0.432 0.000 0.787 37 F N -2.054 117.822 119.950 -0.123 0.000 2.134 37 F HA -0.143 4.383 4.527 -0.000 0.000 0.299 37 F C 1.977 177.623 175.800 -0.256 0.000 1.097 37 F CA 1.296 59.169 58.000 -0.212 0.000 1.264 37 F CB -1.192 37.641 39.000 -0.279 0.000 1.001 37 F HN -0.146 nan 8.300 nan 0.000 0.479 38 F N -0.300 119.731 119.950 0.134 0.000 2.325 38 F HA -0.055 4.472 4.527 0.000 0.000 0.299 38 F C 2.163 177.998 175.800 0.058 0.000 1.090 38 F CA 0.841 58.892 58.000 0.084 0.000 1.392 38 F CB -0.605 38.430 39.000 0.059 0.000 1.053 38 F HN -0.099 nan 8.300 nan 0.000 0.521 39 I N -1.207 119.448 120.570 0.142 0.000 2.286 39 I HA -0.211 3.959 4.170 0.000 0.000 0.245 39 I C 2.220 178.389 176.117 0.087 0.000 1.104 39 I CA 0.596 61.958 61.300 0.104 0.000 1.397 39 I CB -0.463 37.556 38.000 0.032 0.000 1.072 39 I HN -0.132 nan 8.210 nan 0.000 0.417 40 V N 1.081 120.991 119.914 -0.007 0.000 2.287 40 V HA -0.326 3.794 4.120 0.000 0.000 0.248 40 V C 2.659 178.751 176.094 -0.002 0.000 1.053 40 V CA 2.171 64.454 62.300 -0.029 0.000 1.027 40 V CB -0.807 30.964 31.823 -0.087 0.000 0.646 40 V HN 0.440 nan 8.190 nan 0.000 0.447 41 R N -0.277 120.217 120.500 -0.011 0.000 2.096 41 R HA -0.293 4.047 4.340 0.000 0.000 0.240 41 R C 2.396 178.734 176.300 0.064 0.000 1.139 41 R CA 2.565 58.662 56.100 -0.005 0.000 0.952 41 R CB -0.562 29.697 30.300 -0.068 0.000 0.854 41 R HN 0.756 nan 8.270 nan 0.000 0.436 42 H N -0.046 119.039 119.070 0.025 0.000 2.353 42 H HA -0.070 4.487 4.556 0.000 0.000 0.300 42 H C 1.947 177.282 175.328 0.012 0.000 1.090 42 H CA 2.020 58.089 56.048 0.035 0.000 1.327 42 H CB 0.071 29.863 29.762 0.051 0.000 1.383 42 H HN 0.249 nan 8.280 nan 0.000 0.508 43 Q N 0.047 119.799 119.800 -0.080 0.000 2.123 43 Q HA -0.049 4.291 4.340 0.000 0.000 0.199 43 Q C 2.644 178.572 176.000 -0.120 0.000 0.966 43 Q CA 0.956 56.666 55.803 -0.155 0.000 0.845 43 Q CB -0.012 28.701 28.738 -0.042 0.000 0.907 43 Q HN 0.526 nan 8.270 nan 0.000 0.439 44 L N 0.182 121.364 121.223 -0.069 0.000 2.141 44 L HA -0.128 4.212 4.340 0.000 0.000 0.209 44 L C 2.198 179.030 176.870 -0.062 0.000 1.094 44 L CA 0.644 55.452 54.840 -0.055 0.000 0.763 44 L CB -0.261 41.776 42.059 -0.037 0.000 0.908 44 L HN 0.169 nan 8.230 nan 0.000 0.437 45 L N -0.647 120.534 121.223 -0.070 0.000 2.376 45 L HA -0.150 4.190 4.340 0.000 0.000 0.219 45 L C 2.130 178.947 176.870 -0.088 0.000 1.133 45 L CA 0.855 55.660 54.840 -0.059 0.000 0.816 45 L CB -0.315 41.730 42.059 -0.022 0.000 0.933 45 L HN 0.189 nan 8.230 nan 0.000 0.449 46 K N -0.090 120.221 120.400 -0.149 0.000 2.486 46 K HA 0.031 4.351 4.320 0.000 0.000 0.194 46 K C 0.238 176.789 176.600 -0.082 0.000 1.033 46 K CA 0.213 56.416 56.287 -0.140 0.000 1.004 46 K CB 0.296 32.669 32.500 -0.212 0.000 0.798 46 K HN 0.088 nan 8.250 nan 0.000 0.495 47 K N 0.000 120.359 120.400 -0.069 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 47 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543