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 2yrh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKP LVCNECGKTF RQSSCLSKHQ RIHSGEKPSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.796 118.496 115.700 0.000 0.000 2.555 2 S HA 0.033 4.503 4.470 0.000 0.000 0.293 2 S C 1.555 176.156 174.600 0.001 0.000 1.248 2 S CA -0.073 58.128 58.200 0.000 0.000 1.096 2 S CB 1.120 64.321 63.200 0.000 0.000 0.881 2 S HN -0.150 8.160 8.310 0.000 0.000 0.498 3 S N 6.413 122.113 115.700 0.001 0.000 2.359 3 S HA -0.134 4.337 4.470 0.001 0.000 0.224 3 S C 0.760 175.361 174.600 0.001 0.000 1.035 3 S CA 1.852 60.053 58.200 0.001 0.000 1.018 3 S CB 0.466 63.667 63.200 0.001 0.000 0.876 3 S HN 0.434 8.745 8.310 0.000 0.000 0.448 4 G N -1.186 107.614 108.800 0.001 0.000 3.967 4 G HA2 -0.164 3.797 3.960 0.001 0.000 0.210 4 G HA3 -0.164 3.797 3.960 0.002 0.000 0.210 4 G C -1.404 173.497 174.900 0.002 0.000 1.127 4 G CA -0.415 44.686 45.100 0.001 0.000 0.887 4 G HN -0.290 8.000 8.290 0.001 0.000 0.367 5 S N 0.391 116.092 115.700 0.002 0.000 3.614 5 S HA -0.264 4.207 4.470 0.002 0.000 0.360 5 S C 0.058 174.659 174.600 0.002 0.000 1.023 5 S CA -0.083 58.118 58.200 0.002 0.000 1.114 5 S CB -0.037 63.164 63.200 0.001 0.000 0.907 5 S HN 0.070 8.381 8.310 0.002 0.000 0.470 6 S N -0.371 115.330 115.700 0.003 0.000 2.335 6 S HA -0.011 4.461 4.470 0.003 0.000 0.217 6 S C 1.040 175.642 174.600 0.003 0.000 1.032 6 S CA 1.561 59.762 58.200 0.003 0.000 0.985 6 S CB 0.633 63.835 63.200 0.003 0.000 0.896 6 S HN 0.149 8.453 8.310 0.002 0.008 0.445 7 G N -0.471 108.331 108.800 0.004 0.000 3.331 7 G HA2 0.054 4.017 3.960 0.005 0.000 0.153 7 G HA3 0.054 4.017 3.960 0.005 0.000 0.153 7 G C -1.907 172.996 174.900 0.006 0.000 1.216 7 G CA -0.011 45.092 45.100 0.005 0.000 1.426 7 G HN -0.609 7.683 8.290 0.004 0.000 0.705 8 K N -0.990 119.414 120.400 0.007 0.000 3.161 8 K HA -0.149 4.177 4.320 0.009 0.000 0.270 8 K C -1.121 175.486 176.600 0.010 0.000 1.115 8 K CA 0.070 56.362 56.287 0.008 0.000 0.789 8 K CB -0.500 32.004 32.500 0.007 0.000 1.256 8 K HN -0.356 7.898 8.250 0.007 0.000 0.492 9 K N 0.846 121.253 120.400 0.011 0.000 2.350 9 K HA 0.129 4.456 4.320 0.012 0.000 0.279 9 K C -1.141 175.470 176.600 0.020 0.000 1.027 9 K CA -1.236 55.059 56.287 0.014 0.000 0.969 9 K CB 0.047 32.555 32.500 0.013 0.000 0.954 9 K HN -0.125 8.131 8.250 0.011 0.000 0.474 10 P HA 0.007 4.447 4.420 0.034 0.000 0.273 10 P C -1.484 175.845 177.300 0.049 0.000 1.250 10 P CA -0.389 62.731 63.100 0.033 0.000 0.793 10 P CB 1.061 32.776 31.700 0.025 0.000 1.011 11 L N 0.294 121.564 121.223 0.077 0.000 2.283 11 L HA 0.346 4.730 4.340 0.074 0.000 0.281 11 L C -1.203 175.777 176.870 0.184 0.000 1.033 11 L CA -0.866 54.036 54.840 0.104 0.000 0.848 11 L CB -0.267 41.849 42.059 0.094 0.000 1.226 11 L HN 0.258 8.538 8.230 0.083 0.000 0.429 12 V N 2.073 122.072 119.914 0.142 0.000 2.715 12 V HA 0.516 4.940 4.120 0.262 -0.147 0.310 12 V C -1.259 174.936 176.094 0.167 0.000 1.054 12 V CA -3.131 59.270 62.300 0.168 0.000 0.928 12 V CB 3.225 35.093 31.823 0.074 0.000 1.007 12 V HN -0.018 8.229 8.190 0.095 0.000 0.437 13 C N 7.664 127.104 119.300 0.233 0.000 2.619 13 C HA 0.003 4.575 4.460 0.187 0.000 0.389 13 C C 0.829 175.879 174.990 0.100 0.000 1.314 13 C CA 0.116 59.263 59.018 0.215 0.000 1.678 13 C CB -1.330 26.649 27.740 0.400 0.000 2.398 13 C HN 0.379 8.722 8.230 0.290 0.062 0.582 14 N N 8.006 126.740 118.700 0.057 0.000 2.609 14 N HA -0.210 4.539 4.740 0.015 0.000 0.190 14 N C 0.363 175.852 175.510 -0.036 0.000 1.157 14 N CA 2.256 55.313 53.050 0.013 0.000 0.918 14 N CB -0.005 38.490 38.487 0.012 0.000 0.978 14 N HN 0.706 9.127 8.380 0.069 0.000 0.448 15 E N -1.518 118.627 120.200 -0.091 0.000 2.102 15 E HA -0.031 4.210 4.350 -0.181 0.000 0.190 15 E C 0.183 176.609 176.600 -0.289 0.000 0.971 15 E CA 2.029 58.266 56.400 -0.272 0.000 0.821 15 E CB 0.154 29.496 29.700 -0.596 0.000 0.777 15 E HN 0.033 8.276 8.360 -0.033 0.096 0.460 16 C N -5.874 113.313 119.300 -0.187 0.000 2.735 16 C HA 0.572 4.992 4.460 -0.066 0.000 0.444 16 C C 0.658 175.659 174.990 0.019 0.000 1.331 16 C CA -0.637 58.355 59.018 -0.043 0.000 2.225 16 C CB 2.989 30.800 27.740 0.120 0.000 2.917 16 C HN -0.050 8.121 8.230 -0.099 0.000 0.567 17 G N 2.735 111.562 108.800 0.046 0.000 2.309 17 G HA2 -0.322 3.726 3.960 0.033 0.000 0.183 17 G HA3 -0.322 3.644 3.960 0.011 0.000 0.183 17 G C -1.777 173.128 174.900 0.009 0.000 1.063 17 G CA -0.164 44.953 45.100 0.028 0.000 0.768 17 G HN 0.310 8.561 8.290 0.079 0.087 0.490 18 K N 0.768 121.183 120.400 0.026 0.000 2.293 18 K HA 0.305 4.519 4.320 -0.176 0.000 0.267 18 K C -0.898 175.568 176.600 -0.223 0.000 1.010 18 K CA -1.885 54.309 56.287 -0.156 0.000 0.875 18 K CB 1.477 33.820 32.500 -0.263 0.000 1.106 18 K HN -0.484 7.838 8.250 0.120 0.000 0.450 19 T N 3.648 118.030 114.554 -0.286 0.000 2.910 19 T HA 0.214 4.743 4.350 0.033 -0.160 0.293 19 T C -0.467 173.963 174.700 -0.450 0.000 1.015 19 T CA -0.360 61.633 62.100 -0.178 0.000 1.094 19 T CB 0.554 69.359 68.868 -0.104 0.000 0.968 19 T HN 0.273 8.357 8.240 -0.260 0.000 0.521 20 F N 2.350 122.266 119.950 -0.056 0.000 2.640 20 F HA 0.355 4.849 4.527 -0.055 0.000 0.324 20 F C 0.270 176.053 175.800 -0.028 0.000 1.077 20 F CA -1.665 56.305 58.000 -0.050 0.000 0.965 20 F CB 3.394 42.360 39.000 -0.056 0.000 1.351 20 F HN 0.386 8.731 8.300 0.242 0.101 0.487 21 R N -0.349 120.258 120.500 0.177 0.000 2.103 21 R HA -0.013 4.368 4.340 0.068 0.000 0.212 21 R C 0.360 176.713 176.300 0.088 0.000 1.107 21 R CA 1.032 57.188 56.100 0.093 0.000 1.025 21 R CB 0.390 30.725 30.300 0.058 0.000 0.929 21 R HN 0.267 8.669 8.270 0.221 0.000 0.456 22 Q N -1.549 118.310 119.800 0.098 0.000 2.212 22 Q HA 0.217 4.582 4.340 0.041 0.000 0.238 22 Q C 0.934 176.953 176.000 0.032 0.000 0.955 22 Q CA -0.608 55.227 55.803 0.054 0.000 0.906 22 Q CB 1.243 30.006 28.738 0.041 0.000 1.215 22 Q HN -0.290 8.060 8.270 0.133 0.000 0.478 23 S N 0.858 116.561 115.700 0.006 0.000 2.377 23 S HA -0.190 4.270 4.470 -0.018 0.000 0.223 23 S C 2.108 176.676 174.600 -0.054 0.000 1.030 23 S CA 2.923 61.112 58.200 -0.019 0.000 0.970 23 S CB 0.076 63.271 63.200 -0.010 0.000 0.830 23 S HN 0.394 8.710 8.310 0.009 0.000 0.473 24 S N 2.136 117.812 115.700 -0.040 0.000 2.399 24 S HA -0.096 4.342 4.470 -0.052 0.000 0.231 24 S C 2.086 176.633 174.600 -0.089 0.000 1.022 24 S CA 1.572 59.742 58.200 -0.050 0.000 0.983 24 S CB -0.605 62.580 63.200 -0.025 0.000 0.803 24 S HN 0.355 8.653 8.310 -0.020 0.000 0.480 25 C N 0.749 119.993 119.300 -0.093 0.000 2.491 25 C HA -0.292 4.125 4.460 -0.072 0.000 0.283 25 C C 1.934 176.618 174.990 -0.511 0.000 1.238 25 C CA 4.140 63.070 59.018 -0.147 0.000 1.735 25 C CB -0.927 26.834 27.740 0.034 0.000 2.080 25 C HN -0.009 8.170 8.230 -0.048 0.021 0.463 26 L N -0.279 120.449 121.223 -0.825 0.000 1.978 26 L HA -0.438 2.219 4.340 -2.805 0.000 0.218 26 L C 1.670 178.250 176.870 -0.483 0.000 1.075 26 L CA 3.508 57.614 54.840 -1.223 0.000 0.767 26 L CB -0.441 41.282 42.059 -0.560 0.000 0.890 26 L HN -0.706 7.239 8.230 -0.475 0.000 0.434 27 S N -1.211 114.341 115.700 -0.246 0.000 2.359 27 S HA -0.448 3.975 4.470 -0.078 0.000 0.222 27 S C 2.191 176.733 174.600 -0.096 0.000 1.038 27 S CA 3.763 61.894 58.200 -0.116 0.000 1.051 27 S CB -0.321 62.832 63.200 -0.078 0.000 0.944 27 S HN -0.601 7.572 8.310 -0.229 0.000 0.433 28 K N -2.019 118.320 120.400 -0.102 0.000 2.362 28 K HA -0.344 3.942 4.320 -0.056 0.000 0.202 28 K C 0.437 177.005 176.600 -0.054 0.000 1.045 28 K CA 2.414 58.661 56.287 -0.067 0.000 0.936 28 K CB -0.049 32.421 32.500 -0.049 0.000 0.747 28 K HN -0.103 7.966 8.250 -0.119 0.109 0.467 29 H N -2.671 116.278 119.070 -0.202 0.000 2.476 29 H HA 0.018 4.521 4.556 -0.090 0.000 0.292 29 H C 2.659 177.930 175.328 -0.096 0.000 1.019 29 H CA 2.275 58.235 56.048 -0.148 0.000 1.330 29 H CB 1.271 30.905 29.762 -0.213 0.000 1.451 29 H HN -0.541 7.459 8.280 -0.110 0.215 0.535 30 Q N 0.917 120.700 119.800 -0.028 0.000 2.135 30 Q HA -0.359 4.099 4.340 0.198 0.000 0.204 30 Q C 2.299 178.252 176.000 -0.079 0.000 0.981 30 Q CA 3.349 59.175 55.803 0.038 0.000 0.856 30 Q CB -0.049 28.740 28.738 0.084 0.000 0.902 30 Q HN 0.347 8.525 8.270 0.015 0.100 0.425 31 R N -2.433 118.005 120.500 -0.104 0.000 2.226 31 R HA -0.333 4.094 4.340 -0.057 -0.120 0.246 31 R C 1.957 178.162 176.300 -0.159 0.000 1.161 31 R CA 2.726 58.767 56.100 -0.098 0.000 0.997 31 R CB -0.948 29.303 30.300 -0.081 0.000 0.870 31 R HN -0.515 7.687 8.270 -0.090 0.014 0.465 32 I N -5.592 114.790 120.570 -0.314 0.000 2.394 32 I HA -0.297 3.713 4.170 -0.266 0.000 0.251 32 I C 1.190 177.067 176.117 -0.400 0.000 1.136 32 I CA 2.572 63.622 61.300 -0.417 0.000 1.425 32 I CB -0.103 37.501 38.000 -0.659 0.000 1.079 32 I HN -0.190 7.612 8.210 -0.376 0.182 0.425 33 H N -1.224 117.773 119.070 -0.121 0.000 2.370 33 H HA 0.158 4.682 4.556 -0.054 0.000 0.304 33 H C 0.230 175.533 175.328 -0.043 0.000 1.055 33 H CA 1.179 57.188 56.048 -0.065 0.000 1.373 33 H CB 1.002 30.738 29.762 -0.044 0.000 1.423 33 H HN 0.017 7.945 8.280 -0.368 0.131 0.533 34 S N 0.700 116.444 115.700 0.073 0.000 2.430 34 S HA 0.039 4.532 4.470 0.039 0.000 0.289 34 S C 0.514 175.112 174.600 -0.003 0.000 1.143 34 S CA -1.269 56.951 58.200 0.033 0.000 1.067 34 S CB 0.315 63.535 63.200 0.033 0.000 0.964 34 S HN -0.519 7.833 8.310 0.070 0.000 0.485 35 G N 6.191 114.989 108.800 -0.004 0.000 2.792 35 G HA2 -0.161 3.785 3.960 -0.024 0.000 0.147 35 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.147 35 G C -0.426 174.466 174.900 -0.013 0.000 1.838 35 G CA -0.053 45.039 45.100 -0.014 0.000 0.980 35 G HN 0.354 8.648 8.290 0.005 0.000 0.436 36 E N 0.489 120.683 120.200 -0.010 0.000 2.435 36 E HA -0.063 4.280 4.350 -0.012 0.000 0.256 36 E C -0.002 176.594 176.600 -0.006 0.000 1.245 36 E CA 0.195 56.590 56.400 -0.009 0.000 0.989 36 E CB 0.664 30.360 29.700 -0.007 0.000 0.983 36 E HN 0.023 8.378 8.360 -0.008 0.000 0.480 37 K N 0.532 120.929 120.400 -0.006 0.000 2.258 37 K HA 0.059 4.376 4.320 -0.004 0.000 0.264 37 K C -1.486 175.113 176.600 -0.002 0.000 1.007 37 K CA -0.991 55.294 56.287 -0.005 0.000 0.941 37 K CB -0.440 32.057 32.500 -0.005 0.000 0.966 37 K HN 0.195 8.440 8.250 -0.007 0.000 0.480 38 P HA 0.082 4.502 4.420 0.001 0.000 0.266 38 P C -1.121 176.179 177.300 -0.001 0.000 1.419 38 P CA -0.126 62.974 63.100 0.000 0.000 1.112 38 P CB -0.435 31.266 31.700 0.001 0.000 1.438 39 S N 4.254 119.953 115.700 -0.001 0.000 2.345 39 S HA -0.126 4.343 4.470 -0.001 0.000 0.219 39 S C 0.030 174.630 174.600 -0.001 0.000 1.031 39 S CA 1.557 59.756 58.200 -0.001 0.000 0.984 39 S CB 0.790 63.990 63.200 -0.001 0.000 0.874 39 S HN 0.290 8.600 8.310 -0.001 0.000 0.451 40 G N -0.381 108.419 108.800 -0.000 0.000 2.570 40 G HA2 0.100 4.060 3.960 0.000 0.000 0.072 40 G HA3 0.100 4.060 3.960 -0.000 0.000 0.072 40 G C -2.890 172.010 174.900 0.000 0.000 1.030 40 G CA 0.541 45.641 45.100 0.000 0.000 1.277 40 G HN -0.468 7.822 8.290 -0.000 0.000 0.559 41 P HA 0.188 4.608 4.420 0.001 0.000 0.239 41 P C -0.617 176.683 177.300 0.000 0.000 1.184 41 P CA 0.898 63.999 63.100 0.000 0.000 0.760 41 P CB 0.371 32.072 31.700 0.000 0.000 0.884 42 S N -0.678 115.022 115.700 0.000 0.000 2.325 42 S HA -0.130 4.340 4.470 0.000 0.000 0.214 42 S C 1.321 175.922 174.600 0.001 0.000 1.031 42 S CA 2.292 60.492 58.200 0.000 0.000 0.972 42 S CB 0.122 63.322 63.200 -0.000 0.000 0.908 42 S HN -0.010 8.189 8.310 0.000 0.112 0.453 43 S N -0.196 115.504 115.700 0.001 0.000 2.336 43 S HA 0.049 4.521 4.470 0.002 0.000 0.216 43 S C 0.480 175.082 174.600 0.003 0.000 1.032 43 S CA 0.720 58.922 58.200 0.002 0.000 0.973 43 S CB 0.543 63.745 63.200 0.003 0.000 0.888 43 S HN -0.050 8.260 8.310 0.001 0.000 0.455 44 G N 0.000 108.801 108.800 0.002 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 44 G CA 0.000 45.101 45.100 0.002 0.000 0.000 44 G HN 0.000 8.291 8.290 0.002 0.000 0.000