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 3hsh_1_E DATA FIRST_RESID -1 DATA SEQUENCE GSSGVRLWAT RQAMLGQVHE VPEGWLIFVA EQEELYVRVQ NGFRKVQLEA DATA SEQUENCE RTPLP 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 0.000 174.884 174.900 -0.026 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 0 S N -0.030 115.647 115.700 -0.038 0.000 2.634 0 S HA 0.891 5.361 4.470 0.000 0.000 0.296 0 S C 0.556 175.043 174.600 -0.188 0.000 1.104 0 S CA -0.112 58.023 58.200 -0.109 0.000 0.920 0 S CB 2.235 65.373 63.200 -0.103 0.000 1.111 0 S HN 1.305 nan 8.310 nan 0.000 0.493 1 S N 0.738 116.176 115.700 -0.436 0.000 4.422 1 S HA 1.006 5.476 4.470 0.000 0.000 0.210 1 S C 0.434 174.173 174.600 -1.435 0.000 1.082 1 S CA 0.043 57.590 58.200 -1.088 0.000 1.813 1 S CB 0.537 62.984 63.200 -1.254 0.000 0.877 1 S HN 1.393 nan 8.310 nan 0.000 0.755 2 G N -0.605 107.123 108.800 -1.788 0.000 2.360 2 G HA2 0.445 4.405 3.960 0.000 0.000 0.276 2 G HA3 0.445 4.405 3.960 0.000 0.000 0.276 2 G C -2.104 172.584 174.900 -0.354 0.000 1.256 2 G CA -0.008 44.514 45.100 -0.963 0.000 0.890 2 G HN 1.226 nan 8.290 nan 0.000 0.486 3 V N 1.240 121.197 119.914 0.073 0.000 2.588 3 V HA 0.754 4.874 4.120 0.000 0.000 0.304 3 V C -0.445 175.842 176.094 0.322 0.000 1.042 3 V CA -0.938 61.504 62.300 0.237 0.000 0.877 3 V CB 1.660 33.543 31.823 0.100 0.000 0.996 3 V HN 0.712 nan 8.190 nan 0.000 0.425 4 R N 3.774 124.471 120.500 0.328 0.000 2.832 4 R HA 0.846 5.186 4.340 0.000 0.000 0.271 4 R C -1.294 175.005 176.300 -0.001 0.000 0.996 4 R CA -0.727 55.404 56.100 0.051 0.000 0.977 4 R CB 2.398 32.685 30.300 -0.021 0.000 1.168 4 R HN 0.604 nan 8.270 nan 0.000 0.482 5 L N 0.032 121.019 121.223 -0.393 0.000 2.350 5 L HA 0.652 4.993 4.340 0.000 0.000 0.260 5 L C -0.694 175.901 176.870 -0.458 0.000 1.015 5 L CA -0.888 53.895 54.840 -0.096 0.000 0.821 5 L CB 2.244 44.328 42.059 0.043 0.000 1.370 5 L HN 0.316 nan 8.230 nan 0.000 0.416 6 W N -0.729 120.607 121.300 0.060 0.000 3.118 6 W HA 0.452 5.112 4.660 0.000 0.000 0.328 6 W C 0.284 176.800 176.519 -0.005 0.000 1.239 6 W CA -0.677 56.670 57.345 0.004 0.000 1.176 6 W CB 2.386 31.820 29.460 -0.044 0.000 1.433 6 W HN 0.634 nan 8.180 nan 0.000 0.562 7 A N 0.795 123.740 122.820 0.208 0.000 1.929 7 A HA 0.041 4.361 4.320 0.000 0.000 0.216 7 A C 0.834 178.467 177.584 0.082 0.000 1.176 7 A CA 2.092 54.199 52.037 0.116 0.000 0.628 7 A CB -0.424 18.627 19.000 0.085 0.000 0.816 7 A HN 0.472 nan 8.150 nan 0.000 0.444 8 T N -5.484 109.126 114.554 0.093 0.000 2.883 8 T HA 0.493 4.843 4.350 0.000 0.000 0.301 8 T C 0.492 175.177 174.700 -0.024 0.000 1.158 8 T CA -0.350 61.764 62.100 0.024 0.000 1.007 8 T CB 1.752 70.630 68.868 0.018 0.000 1.186 8 T HN 0.194 nan 8.240 nan 0.000 0.499 9 R N 0.079 120.544 120.500 -0.058 0.000 2.096 9 R HA -0.186 4.154 4.340 0.000 0.000 0.240 9 R C 2.168 178.376 176.300 -0.153 0.000 1.139 9 R CA 2.021 58.052 56.100 -0.114 0.000 0.952 9 R CB -0.413 29.848 30.300 -0.065 0.000 0.854 9 R HN 0.708 nan 8.270 nan 0.000 0.436 10 Q N 0.050 119.795 119.800 -0.092 0.000 2.084 10 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 10 Q C 1.854 177.782 176.000 -0.119 0.000 0.978 10 Q CA 2.215 57.965 55.803 -0.090 0.000 0.844 10 Q CB -0.334 28.377 28.738 -0.045 0.000 0.898 10 Q HN 0.463 nan 8.270 nan 0.000 0.426 11 A N 0.177 122.947 122.820 -0.083 0.000 1.902 11 A HA -0.187 4.133 4.320 0.000 0.000 0.217 11 A C 2.057 179.462 177.584 -0.299 0.000 1.181 11 A CA 1.740 53.749 52.037 -0.046 0.000 0.623 11 A CB -0.700 18.375 19.000 0.125 0.000 0.818 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 M N -0.056 119.183 119.600 -0.603 0.000 2.080 12 M HA -0.127 4.353 4.480 0.000 0.000 0.260 12 M C 1.989 177.758 176.300 -0.886 0.000 1.068 12 M CA 1.823 56.313 55.300 -1.351 0.000 1.109 12 M CB -0.795 31.183 32.600 -1.037 0.000 1.342 12 M HN 0.441 nan 8.290 nan 0.000 0.405 13 L N -0.508 120.402 121.223 -0.522 0.000 2.131 13 L HA -0.121 4.219 4.340 0.000 0.000 0.210 13 L C 2.527 179.269 176.870 -0.213 0.000 1.092 13 L CA 1.139 55.769 54.840 -0.349 0.000 0.759 13 L CB -1.295 40.642 42.059 -0.204 0.000 0.903 13 L HN 0.450 nan 8.230 nan 0.000 0.435 14 G N -1.154 107.535 108.800 -0.185 0.000 2.471 14 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 14 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 14 G C 1.440 176.301 174.900 -0.065 0.000 1.125 14 G CA 0.271 45.318 45.100 -0.089 0.000 0.775 14 G HN 0.424 nan 8.290 nan 0.000 0.548 15 Q N -1.021 118.694 119.800 -0.141 0.000 2.164 15 Q HA 0.253 4.593 4.340 0.000 0.000 0.226 15 Q C 2.028 177.962 176.000 -0.110 0.000 0.813 15 Q CA -0.272 55.500 55.803 -0.052 0.000 0.978 15 Q CB 1.040 29.849 28.738 0.118 0.000 1.149 15 Q HN 0.256 nan 8.270 nan 0.000 0.489 16 V N 0.309 120.061 119.914 -0.269 0.000 2.490 16 V HA -0.276 3.844 4.120 0.000 0.000 0.250 16 V C 1.497 177.489 176.094 -0.170 0.000 1.061 16 V CA 2.030 64.121 62.300 -0.347 0.000 1.064 16 V CB -0.174 31.306 31.823 -0.573 0.000 0.670 16 V HN 0.425 nan 8.190 nan 0.000 0.461 17 H N 0.455 119.457 119.070 -0.113 0.000 2.390 17 H HA -0.162 4.394 4.556 0.000 0.000 0.298 17 H C 2.255 177.556 175.328 -0.045 0.000 1.106 17 H CA 2.193 58.208 56.048 -0.054 0.000 1.297 17 H CB -0.007 29.730 29.762 -0.042 0.000 1.375 17 H HN 0.548 nan 8.280 nan 0.000 0.509 18 E N 0.009 120.249 120.200 0.067 0.000 2.427 18 E HA -0.001 4.349 4.350 0.000 0.000 0.196 18 E C -0.114 176.460 176.600 -0.044 0.000 1.028 18 E CA 0.072 56.481 56.400 0.015 0.000 0.864 18 E CB 0.455 30.163 29.700 0.013 0.000 0.813 18 E HN 0.108 nan 8.360 nan 0.000 0.514 19 V N 3.198 123.081 119.914 -0.052 0.000 2.555 19 V HA 0.100 4.221 4.120 0.000 0.000 0.286 19 V C -2.083 173.977 176.094 -0.057 0.000 1.044 19 V CA -1.603 60.635 62.300 -0.102 0.000 1.026 19 V CB 0.587 32.394 31.823 -0.027 0.000 0.981 19 V HN 0.002 nan 8.190 nan 0.000 0.480 20 P HA 0.197 nan 4.420 nan 0.000 0.274 20 P C -0.166 177.285 177.300 0.253 0.000 1.237 20 P CA -0.519 62.635 63.100 0.091 0.000 0.793 20 P CB 0.485 32.278 31.700 0.155 0.000 0.977 21 E N 0.550 120.874 120.200 0.206 0.000 2.442 21 E HA 0.229 4.579 4.350 0.000 0.000 0.262 21 E C 1.121 177.869 176.600 0.248 0.000 1.004 21 E CA 0.900 57.418 56.400 0.197 0.000 0.928 21 E CB -0.232 29.545 29.700 0.128 0.000 0.937 21 E HN 0.793 nan 8.360 nan 0.000 0.446 22 G N 2.188 111.105 108.800 0.196 0.000 2.234 22 G HA2 -0.261 3.699 3.960 0.000 0.000 0.235 22 G HA3 -0.261 3.699 3.960 0.000 0.000 0.235 22 G C -0.393 174.560 174.900 0.088 0.000 0.997 22 G CA -0.292 44.874 45.100 0.109 0.000 0.623 22 G HN 0.513 nan 8.290 nan 0.000 0.514 23 W N 0.688 122.034 121.300 0.076 0.000 2.238 23 W HA 0.688 5.348 4.660 0.000 0.000 0.321 23 W C 0.587 177.175 176.519 0.116 0.000 1.293 23 W CA -0.536 56.862 57.345 0.089 0.000 1.204 23 W CB 0.537 30.054 29.460 0.096 0.000 1.167 23 W HN 0.126 nan 8.180 nan 0.000 0.553 24 L N 4.411 125.813 121.223 0.300 0.000 2.350 24 L HA 0.425 4.765 4.340 0.000 0.000 0.275 24 L C -0.109 176.991 176.870 0.384 0.000 1.099 24 L CA -0.208 54.801 54.840 0.283 0.000 0.808 24 L CB 0.532 42.698 42.059 0.179 0.000 1.149 24 L HN 0.202 nan 8.230 nan 0.000 0.442 25 I N 2.868 123.673 120.570 0.392 0.000 2.418 25 I HA 0.331 4.501 4.170 0.000 0.000 0.287 25 I C -1.067 175.363 176.117 0.522 0.000 1.008 25 I CA -0.411 61.167 61.300 0.464 0.000 1.104 25 I CB 1.577 39.718 38.000 0.234 0.000 1.264 25 I HN 0.340 nan 8.210 nan 0.000 0.438 26 F N 7.931 128.109 119.950 0.380 0.000 2.508 26 F HA 0.737 5.264 4.527 0.000 0.000 0.325 26 F C -0.713 175.290 175.800 0.337 0.000 1.090 26 F CA -0.844 57.333 58.000 0.295 0.000 0.945 26 F CB 1.700 40.810 39.000 0.183 0.000 1.156 26 F HN 0.129 nan 8.300 nan 0.000 0.463 27 V N 4.318 123.804 119.914 -0.713 0.000 2.409 27 V HA 0.735 4.855 4.120 0.000 0.000 0.290 27 V C 0.344 175.965 176.094 -0.788 0.000 1.017 27 V CA -0.046 61.988 62.300 -0.444 0.000 0.841 27 V CB 0.297 32.032 31.823 -0.147 0.000 1.003 27 V HN 1.080 nan 8.190 nan 0.000 0.426 28 A N 3.015 125.600 122.820 -0.391 0.000 1.877 28 A HA -0.117 4.203 4.320 0.000 0.000 0.216 28 A C 1.929 179.468 177.584 -0.074 0.000 1.186 28 A CA 2.088 54.053 52.037 -0.120 0.000 0.620 28 A CB -0.476 18.607 19.000 0.137 0.000 0.822 28 A HN 1.142 nan 8.150 nan 0.000 0.443 29 E N -0.125 120.043 120.200 -0.053 0.000 2.049 29 E HA -0.259 4.091 4.350 0.000 0.000 0.198 29 E C 1.899 178.481 176.600 -0.029 0.000 1.007 29 E CA 2.146 58.534 56.400 -0.019 0.000 0.809 29 E CB -0.310 29.384 29.700 -0.010 0.000 0.749 29 E HN 0.584 nan 8.360 nan 0.000 0.450 30 Q N 0.118 119.879 119.800 -0.066 0.000 2.425 30 Q HA 0.147 4.487 4.340 0.000 0.000 0.204 30 Q C -0.367 175.603 176.000 -0.051 0.000 0.933 30 Q CA 0.705 56.485 55.803 -0.039 0.000 0.939 30 Q CB 0.376 29.108 28.738 -0.011 0.000 1.044 30 Q HN 0.342 nan 8.270 nan 0.000 0.513 31 E N 0.255 120.381 120.200 -0.123 0.000 2.360 31 E HA -0.242 4.108 4.350 0.000 0.000 0.238 31 E C -0.811 175.786 176.600 -0.005 0.000 1.186 31 E CA 0.413 56.798 56.400 -0.025 0.000 0.719 31 E CB -1.273 28.504 29.700 0.128 0.000 1.236 31 E HN 0.436 nan 8.360 nan 0.000 0.386 32 E N 0.040 120.138 120.200 -0.170 0.000 2.207 32 E HA 0.594 4.945 4.350 0.000 0.000 0.270 32 E C -0.890 175.661 176.600 -0.082 0.000 0.927 32 E CA -0.960 55.369 56.400 -0.118 0.000 0.799 32 E CB 1.704 31.340 29.700 -0.108 0.000 1.172 32 E HN 0.063 nan 8.360 nan 0.000 0.404 33 L N 3.052 124.162 121.223 -0.188 0.000 2.385 33 L HA 0.494 4.834 4.340 0.000 0.000 0.273 33 L C -1.853 174.863 176.870 -0.257 0.000 0.990 33 L CA -0.296 54.555 54.840 0.019 0.000 0.821 33 L CB 0.839 42.989 42.059 0.152 0.000 1.279 33 L HN 0.517 nan 8.230 nan 0.000 0.412 34 Y N 2.846 123.250 120.300 0.173 0.000 2.638 34 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 34 Y C -0.803 175.203 175.900 0.177 0.000 1.084 34 Y CA -1.163 57.048 58.100 0.184 0.000 1.068 34 Y CB 2.141 40.747 38.460 0.244 0.000 1.294 34 Y HN 0.342 nan 8.280 nan 0.000 0.480 35 V N 2.256 122.382 119.914 0.354 0.000 2.487 35 V HA 0.565 4.686 4.120 0.000 0.000 0.298 35 V C -0.809 175.452 176.094 0.278 0.000 1.028 35 V CA -0.858 61.600 62.300 0.263 0.000 0.860 35 V CB 1.374 33.300 31.823 0.172 0.000 0.991 35 V HN 0.745 nan 8.190 nan 0.000 0.427 36 R N 5.177 125.829 120.500 0.254 0.000 2.421 36 R HA 0.476 4.816 4.340 0.000 0.000 0.305 36 R C -0.437 175.976 176.300 0.188 0.000 1.039 36 R CA 0.708 56.944 56.100 0.226 0.000 1.003 36 R CB 0.538 30.959 30.300 0.202 0.000 0.959 36 R HN 0.805 nan 8.270 nan 0.000 0.427 37 V N 1.284 121.297 119.914 0.165 0.000 3.182 37 V HA 0.494 4.614 4.120 0.000 0.000 0.311 37 V C -0.333 175.810 176.094 0.081 0.000 1.221 37 V CA -1.113 61.252 62.300 0.110 0.000 1.060 37 V CB 1.453 33.327 31.823 0.085 0.000 1.164 37 V HN 0.811 nan 8.190 nan 0.000 0.466 38 Q N 1.407 121.241 119.800 0.056 0.000 2.255 38 Q HA 0.068 4.408 4.340 0.000 0.000 0.280 38 Q C 0.570 176.584 176.000 0.023 0.000 1.068 38 Q CA 1.073 56.900 55.803 0.040 0.000 0.911 38 Q CB -0.265 28.492 28.738 0.032 0.000 1.157 38 Q HN 1.035 nan 8.270 nan 0.000 0.380 39 N N 2.035 120.746 118.700 0.018 0.000 2.741 39 N HA -0.209 4.531 4.740 0.000 0.000 0.251 39 N C -0.722 174.775 175.510 -0.022 0.000 1.112 39 N CA 1.528 54.577 53.050 -0.002 0.000 0.750 39 N CB -1.039 37.447 38.487 -0.003 0.000 1.119 39 N HN 0.934 nan 8.380 nan 0.000 0.561 40 G N -2.065 106.740 108.800 0.008 0.000 2.399 40 G HA2 0.483 4.443 3.960 0.000 0.000 0.256 40 G HA3 0.483 4.443 3.960 0.000 0.000 0.256 40 G C -1.667 173.335 174.900 0.170 0.000 1.236 40 G CA -0.229 44.875 45.100 0.006 0.000 0.914 40 G HN 0.755 nan 8.290 nan 0.000 0.482 41 F N -1.154 118.770 119.950 -0.045 0.000 2.641 41 F HA 0.871 5.398 4.527 0.000 0.000 0.308 41 F C -0.725 175.118 175.800 0.071 0.000 1.105 41 F CA -1.541 56.463 58.000 0.007 0.000 0.964 41 F CB 1.343 40.315 39.000 -0.046 0.000 1.294 41 F HN 0.530 nan 8.300 nan 0.000 0.442 42 R N 1.827 122.465 120.500 0.231 0.000 2.445 42 R HA 0.427 4.768 4.340 0.000 0.000 0.308 42 R C -0.798 175.680 176.300 0.296 0.000 0.961 42 R CA -1.112 55.086 56.100 0.164 0.000 0.862 42 R CB 2.337 32.692 30.300 0.091 0.000 1.144 42 R HN 0.759 nan 8.270 nan 0.000 0.447 43 K N 2.369 122.913 120.400 0.240 0.000 2.350 43 K HA 0.141 4.461 4.320 0.000 0.000 0.279 43 K C -0.436 176.142 176.600 -0.037 0.000 1.027 43 K CA -0.316 55.986 56.287 0.025 0.000 0.969 43 K CB 0.861 33.327 32.500 -0.057 0.000 0.954 43 K HN 0.286 nan 8.250 nan 0.000 0.474 44 V N 4.951 124.805 119.914 -0.100 0.000 2.498 44 V HA 0.048 4.169 4.120 0.000 0.000 0.279 44 V C 0.120 176.177 176.094 -0.061 0.000 1.048 44 V CA -0.476 61.799 62.300 -0.043 0.000 0.967 44 V CB 1.269 33.086 31.823 -0.010 0.000 0.988 44 V HN 0.803 nan 8.190 nan 0.000 0.473 45 Q N 4.777 124.559 119.800 -0.029 0.000 2.296 45 Q HA 0.434 4.774 4.340 0.000 0.000 0.263 45 Q C -0.830 175.160 176.000 -0.017 0.000 1.026 45 Q CA 0.052 55.840 55.803 -0.025 0.000 0.912 45 Q CB 0.778 29.508 28.738 -0.013 0.000 1.198 45 Q HN 0.557 nan 8.270 nan 0.000 0.407 46 L N 1.485 122.698 121.223 -0.017 0.000 2.304 46 L HA 0.480 4.820 4.340 0.000 0.000 0.268 46 L C 0.302 177.173 176.870 0.001 0.000 1.010 46 L CA -0.873 53.965 54.840 -0.003 0.000 0.813 46 L CB 1.508 43.571 42.059 0.008 0.000 1.315 46 L HN 0.563 nan 8.230 nan 0.000 0.445 47 E N -0.048 120.155 120.200 0.006 0.000 2.446 47 E HA 0.603 4.954 4.350 0.000 0.000 0.251 47 E C -0.613 175.993 176.600 0.011 0.000 1.087 47 E CA -1.011 55.393 56.400 0.006 0.000 0.937 47 E CB 1.190 30.893 29.700 0.005 0.000 1.254 47 E HN 0.633 nan 8.360 nan 0.000 0.479 48 A N 0.905 123.731 122.820 0.010 0.000 2.445 48 A HA 0.076 4.396 4.320 0.000 0.000 0.242 48 A C 0.232 177.826 177.584 0.017 0.000 1.075 48 A CA 0.033 52.078 52.037 0.014 0.000 0.777 48 A CB 0.150 19.157 19.000 0.011 0.000 1.013 48 A HN 0.559 nan 8.150 nan 0.000 0.493 49 R N 1.356 121.869 120.500 0.022 0.000 2.484 49 R HA 0.143 4.483 4.340 0.000 0.000 0.293 49 R C -0.700 175.611 176.300 0.017 0.000 1.023 49 R CA 0.430 56.545 56.100 0.025 0.000 1.037 49 R CB 0.011 30.331 30.300 0.032 0.000 0.951 49 R HN 0.694 nan 8.270 nan 0.000 0.418 50 T N 7.432 121.995 114.554 0.014 0.000 2.806 50 T HA 0.300 4.650 4.350 0.000 0.000 0.290 50 T C -2.090 172.616 174.700 0.009 0.000 0.966 50 T CA -1.157 60.948 62.100 0.009 0.000 1.060 50 T CB 1.397 70.268 68.868 0.005 0.000 0.927 50 T HN 0.540 nan 8.240 nan 0.000 0.485 51 P HA 0.290 nan 4.420 nan 0.000 0.272 51 P C -0.480 176.823 177.300 0.005 0.000 1.230 51 P CA -0.624 62.481 63.100 0.008 0.000 0.788 51 P CB 0.497 32.202 31.700 0.008 0.000 0.949 52 L N 2.746 123.972 121.223 0.005 0.000 2.349 52 L HA 0.272 4.612 4.340 0.000 0.000 0.275 52 L C -1.160 175.710 176.870 0.001 0.000 1.115 52 L CA -1.665 53.176 54.840 0.002 0.000 0.820 52 L CB -0.539 41.521 42.059 0.002 0.000 1.135 52 L HN 0.426 nan 8.230 nan 0.000 0.445 53 P HA 0.000 nan 4.420 nan 0.000 0.216 53 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 53 P CB 0.000 31.698 31.700 -0.002 0.000 0.726