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 3b8e_1_B DATA FIRST_RESID 28 DATA SEQUENCE TGGSWFKILL FYVIFYGCLA GIFIGTIQVM LLTISEFKPT YQDRVA 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.558 174.700 -0.237 0.000 1.109 28 T CA 0.000 61.902 62.100 -0.330 0.000 1.349 28 T CB 0.000 68.551 68.868 -0.528 0.000 0.612 29 G N -0.061 108.634 108.800 -0.176 0.000 2.617 29 G HA2 0.513 4.473 3.960 -0.001 0.000 0.305 29 G HA3 0.513 4.473 3.960 -0.001 0.000 0.305 29 G C 0.683 175.629 174.900 0.076 0.000 1.436 29 G CA 0.281 45.385 45.100 0.006 0.000 1.036 29 G HN 0.298 nan 8.290 nan 0.000 0.589 30 G N 1.605 110.442 108.800 0.063 0.000 2.839 30 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.221 30 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.221 30 G C 1.478 176.453 174.900 0.125 0.000 1.271 30 G CA 1.920 47.062 45.100 0.071 0.000 0.789 30 G HN 1.995 nan 8.290 nan 0.000 0.659 31 S N -1.068 114.711 115.700 0.133 0.000 2.912 31 S HA 0.167 4.637 4.470 -0.001 0.000 0.184 31 S C 0.593 175.324 174.600 0.219 0.000 1.390 31 S CA -0.291 58.007 58.200 0.162 0.000 1.088 31 S CB 0.074 63.314 63.200 0.067 0.000 1.284 31 S HN 0.466 nan 8.310 nan 0.000 0.502 32 W N 2.633 123.974 121.300 0.067 0.000 2.462 32 W HA -0.139 4.521 4.660 -0.000 0.000 0.261 32 W C 1.013 177.607 176.519 0.126 0.000 1.210 32 W CA 0.363 57.746 57.345 0.063 0.000 1.175 32 W CB -0.636 28.855 29.460 0.050 0.000 1.137 32 W HN 0.765 nan 8.180 nan 0.000 0.599 33 F N 1.725 121.683 119.950 0.012 0.000 2.118 33 F HA -0.054 4.473 4.527 -0.001 0.000 0.293 33 F C 2.070 177.842 175.800 -0.047 0.000 1.102 33 F CA 1.737 59.688 58.000 -0.081 0.000 1.247 33 F CB -1.010 37.985 39.000 -0.009 0.000 1.017 33 F HN -0.333 nan 8.300 nan 0.000 0.475 34 K N 1.423 121.434 120.400 -0.648 0.000 2.089 34 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 34 K C 2.219 178.748 176.600 -0.119 0.000 1.048 34 K CA 1.728 57.672 56.287 -0.570 0.000 0.926 34 K CB -1.293 30.950 32.500 -0.429 0.000 0.714 34 K HN 0.363 nan 8.250 nan 0.000 0.448 35 I N 1.199 121.727 120.570 -0.071 0.000 2.315 35 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 35 I C 2.374 178.519 176.117 0.048 0.000 1.125 35 I CA 1.228 62.530 61.300 0.003 0.000 1.392 35 I CB -0.971 37.005 38.000 -0.039 0.000 1.065 35 I HN 0.098 nan 8.210 nan 0.000 0.424 36 L N -0.442 120.772 121.223 -0.016 0.000 2.127 36 L HA -0.152 4.188 4.340 -0.001 0.000 0.203 36 L C 2.487 179.469 176.870 0.187 0.000 1.080 36 L CA 0.405 55.261 54.840 0.027 0.000 0.768 36 L CB -0.433 41.568 42.059 -0.098 0.000 0.924 36 L HN 0.209 nan 8.230 nan 0.000 0.444 37 L N 0.164 121.511 121.223 0.207 0.000 1.944 37 L HA -0.214 4.126 4.340 -0.001 0.000 0.218 37 L C 1.548 178.512 176.870 0.155 0.000 1.075 37 L CA 1.994 56.964 54.840 0.216 0.000 0.767 37 L CB -1.297 40.924 42.059 0.270 0.000 0.890 37 L HN 0.005 nan 8.230 nan 0.000 0.434 38 F N -0.931 119.072 119.950 0.087 0.000 2.743 38 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 38 F C 0.997 176.874 175.800 0.127 0.000 1.287 38 F CA 0.577 58.630 58.000 0.088 0.000 1.436 38 F CB -0.620 38.400 39.000 0.033 0.000 1.099 38 F HN 0.228 nan 8.300 nan 0.000 0.516 39 Y N -1.868 118.512 120.300 0.133 0.000 2.572 39 Y HA 0.025 4.575 4.550 -0.000 0.000 0.274 39 Y C 1.971 178.045 175.900 0.290 0.000 1.135 39 Y CA 0.493 58.705 58.100 0.187 0.000 1.230 39 Y CB 0.142 38.662 38.460 0.100 0.000 1.293 39 Y HN -0.059 nan 8.280 nan 0.000 0.501 40 V N -1.930 118.112 119.914 0.213 0.000 2.535 40 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 40 V C 1.937 178.103 176.094 0.120 0.000 1.045 40 V CA 1.184 63.578 62.300 0.158 0.000 1.058 40 V CB -0.748 31.113 31.823 0.064 0.000 0.689 40 V HN 0.177 nan 8.190 nan 0.000 0.461 41 I N -0.025 120.546 120.570 0.002 0.000 2.264 41 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 41 I C 2.458 178.570 176.117 -0.008 0.000 1.111 41 I CA 1.780 63.026 61.300 -0.090 0.000 1.382 41 I CB -1.663 36.133 38.000 -0.340 0.000 1.060 41 I HN 0.372 nan 8.210 nan 0.000 0.418 42 F N 1.590 121.470 119.950 -0.117 0.000 2.051 42 F HA -0.254 4.273 4.527 -0.000 0.000 0.296 42 F C 2.562 178.269 175.800 -0.154 0.000 1.122 42 F CA 1.670 59.567 58.000 -0.172 0.000 1.201 42 F CB -0.808 37.998 39.000 -0.323 0.000 0.978 42 F HN -0.040 nan 8.300 nan 0.000 0.472 43 Y N 0.360 120.641 120.300 -0.032 0.000 2.483 43 Y HA -0.019 4.530 4.550 -0.001 0.000 0.291 43 Y C 2.491 178.333 175.900 -0.096 0.000 1.143 43 Y CA 0.701 58.755 58.100 -0.077 0.000 1.289 43 Y CB -1.354 37.112 38.460 0.010 0.000 0.983 43 Y HN 0.126 nan 8.280 nan 0.000 0.556 44 G N -0.399 108.434 108.800 0.055 0.000 2.637 44 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.215 44 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.215 44 G C 1.794 176.656 174.900 -0.063 0.000 1.289 44 G CA 1.416 46.515 45.100 -0.001 0.000 0.816 44 G HN 0.448 nan 8.290 nan 0.000 0.580 45 C N 0.323 119.551 119.300 -0.120 0.000 2.401 45 C HA 0.011 4.471 4.460 -0.001 0.000 0.276 45 C C 2.831 177.702 174.990 -0.200 0.000 1.233 45 C CA 0.428 59.357 59.018 -0.149 0.000 1.753 45 C CB -1.316 26.323 27.740 -0.169 0.000 2.029 45 C HN 0.420 nan 8.230 nan 0.000 0.478 46 L N 0.498 121.518 121.223 -0.338 0.000 2.265 46 L HA -0.173 4.167 4.340 -0.001 0.000 0.215 46 L C 2.644 179.422 176.870 -0.152 0.000 1.117 46 L CA 1.271 55.893 54.840 -0.363 0.000 0.782 46 L CB -0.408 41.281 42.059 -0.618 0.000 0.914 46 L HN 0.436 nan 8.230 nan 0.000 0.441 47 A N -0.496 122.283 122.820 -0.069 0.000 1.850 47 A HA 0.012 4.332 4.320 -0.001 0.000 0.212 47 A C 2.319 179.945 177.584 0.071 0.000 1.208 47 A CA 1.026 53.090 52.037 0.045 0.000 0.609 47 A CB -1.170 17.866 19.000 0.060 0.000 0.860 47 A HN 0.385 nan 8.150 nan 0.000 0.448 48 G N 0.262 109.070 108.800 0.013 0.000 2.469 48 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 48 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 48 G C 1.367 176.266 174.900 -0.001 0.000 1.136 48 G CA 1.210 46.310 45.100 -0.000 0.000 0.759 48 G HN 0.351 nan 8.290 nan 0.000 0.562 49 I N 0.070 120.637 120.570 -0.005 0.000 2.335 49 I HA -0.108 4.062 4.170 -0.001 0.000 0.251 49 I C 2.362 178.521 176.117 0.070 0.000 1.129 49 I CA 0.892 62.192 61.300 -0.001 0.000 1.402 49 I CB -0.910 37.065 38.000 -0.041 0.000 1.069 49 I HN 0.185 nan 8.210 nan 0.000 0.424 50 F N 1.836 121.745 119.950 -0.068 0.000 2.163 50 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 50 F C 2.325 178.104 175.800 -0.036 0.000 1.094 50 F CA 0.988 58.958 58.000 -0.050 0.000 1.290 50 F CB -0.258 38.716 39.000 -0.043 0.000 1.017 50 F HN -0.141 nan 8.300 nan 0.000 0.483 51 I N 0.958 121.467 120.570 -0.101 0.000 2.039 51 I HA -0.253 3.916 4.170 -0.001 0.000 0.233 51 I C 2.936 178.941 176.117 -0.186 0.000 1.040 51 I CA 1.699 62.884 61.300 -0.191 0.000 1.308 51 I CB -2.172 35.785 38.000 -0.072 0.000 1.035 51 I HN 0.236 nan 8.210 nan 0.000 0.392 52 G N 0.963 109.703 108.800 -0.100 0.000 2.599 52 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.219 52 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.219 52 G C 1.647 176.492 174.900 -0.093 0.000 1.193 52 G CA 2.702 47.753 45.100 -0.082 0.000 0.778 52 G HN 0.555 nan 8.290 nan 0.000 0.589 53 T N -1.008 113.498 114.554 -0.081 0.000 2.897 53 T HA -0.021 4.329 4.350 -0.001 0.000 0.271 53 T C 2.161 176.790 174.700 -0.118 0.000 1.084 53 T CA 1.189 63.250 62.100 -0.065 0.000 1.123 53 T CB -0.086 68.779 68.868 -0.005 0.000 0.865 53 T HN 0.135 nan 8.240 nan 0.000 0.496 54 I N 0.500 120.935 120.570 -0.226 0.000 2.703 54 I HA 0.049 4.218 4.170 -0.001 0.000 0.259 54 I C 2.656 178.670 176.117 -0.171 0.000 1.151 54 I CA 0.610 61.746 61.300 -0.272 0.000 1.470 54 I CB -0.715 36.964 38.000 -0.535 0.000 1.112 54 I HN 0.329 nan 8.210 nan 0.000 0.437 55 Q N 0.755 120.469 119.800 -0.144 0.000 1.941 55 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 55 Q C 2.264 178.221 176.000 -0.072 0.000 0.982 55 Q CA 2.045 57.791 55.803 -0.096 0.000 0.839 55 Q CB -0.744 27.946 28.738 -0.080 0.000 0.904 55 Q HN 0.471 nan 8.270 nan 0.000 0.427 56 V N -0.970 118.906 119.914 -0.063 0.000 2.982 56 V HA -0.194 3.925 4.120 -0.001 0.000 0.265 56 V C 2.125 178.191 176.094 -0.048 0.000 1.122 56 V CA 1.402 63.673 62.300 -0.048 0.000 1.143 56 V CB -0.824 30.975 31.823 -0.041 0.000 0.726 56 V HN 0.250 nan 8.190 nan 0.000 0.507 57 M N 0.302 119.866 119.600 -0.060 0.000 2.156 57 M HA 0.014 4.494 4.480 -0.001 0.000 0.264 57 M C 1.999 178.273 176.300 -0.044 0.000 1.067 57 M CA 1.979 57.248 55.300 -0.053 0.000 1.131 57 M CB -0.469 32.090 32.600 -0.069 0.000 1.368 57 M HN 0.457 nan 8.290 nan 0.000 0.416 58 L N -0.094 121.100 121.223 -0.048 0.000 2.131 58 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 58 L C 2.124 178.976 176.870 -0.031 0.000 1.087 58 L CA 0.402 55.221 54.840 -0.035 0.000 0.767 58 L CB -0.583 41.453 42.059 -0.038 0.000 0.917 58 L HN 0.233 nan 8.230 nan 0.000 0.441 59 L N 0.125 121.327 121.223 -0.036 0.000 2.661 59 L HA -0.159 4.181 4.340 -0.001 0.000 0.236 59 L C 1.484 178.334 176.870 -0.033 0.000 1.176 59 L CA 1.268 56.088 54.840 -0.034 0.000 0.836 59 L CB -0.951 41.088 42.059 -0.033 0.000 0.960 59 L HN 0.520 nan 8.230 nan 0.000 0.455 60 T N -6.663 107.873 114.554 -0.030 0.000 3.046 60 T HA 0.161 4.511 4.350 -0.001 0.000 0.270 60 T C 1.627 176.317 174.700 -0.017 0.000 0.920 60 T CA -0.463 61.621 62.100 -0.027 0.000 0.874 60 T CB 0.240 69.093 68.868 -0.025 0.000 1.214 60 T HN -0.118 nan 8.240 nan 0.000 0.536 61 I N 3.591 124.155 120.570 -0.011 0.000 2.091 61 I HA -0.192 3.978 4.170 -0.001 0.000 0.240 61 I C 1.872 177.999 176.117 0.017 0.000 1.046 61 I CA 2.393 63.703 61.300 0.017 0.000 1.306 61 I CB -1.244 36.770 38.000 0.022 0.000 1.018 61 I HN 0.724 nan 8.210 nan 0.000 0.404 62 S N -0.940 114.735 115.700 -0.042 0.000 3.930 62 S HA 0.032 4.502 4.470 -0.001 0.000 0.271 62 S C 0.417 174.888 174.600 -0.215 0.000 1.115 62 S CA -0.003 58.122 58.200 -0.125 0.000 1.564 62 S CB 0.476 63.583 63.200 -0.155 0.000 1.666 62 S HN 0.246 nan 8.310 nan 0.000 0.316 63 E N 1.636 121.561 120.200 -0.458 0.000 2.447 63 E HA 0.308 4.657 4.350 -0.001 0.000 0.204 63 E C 0.714 177.079 176.600 -0.393 0.000 0.977 63 E CA 0.700 56.786 56.400 -0.524 0.000 0.950 63 E CB -0.015 29.231 29.700 -0.757 0.000 0.975 63 E HN 1.013 nan 8.360 nan 0.000 0.496 64 F N 0.004 119.953 119.950 -0.001 0.000 3.110 64 F HA 0.385 4.911 4.527 -0.001 0.000 0.415 64 F C -0.932 174.868 175.800 0.000 0.000 1.036 64 F CA -0.475 57.523 58.000 -0.003 0.000 0.860 64 F CB -0.336 38.659 39.000 -0.008 0.000 1.568 64 F HN -0.006 nan 8.300 nan 0.000 0.517 65 K N 0.548 121.162 120.400 0.357 0.000 2.952 65 K HA 0.090 4.410 4.320 -0.001 0.000 0.902 65 K C -3.230 173.546 176.600 0.294 0.000 0.888 65 K CA 0.041 56.488 56.287 0.267 0.000 0.874 65 K CB -1.077 31.564 32.500 0.234 0.000 2.737 65 K HN -0.055 nan 8.250 nan 0.000 0.243 66 P HA 0.128 nan 4.420 nan 0.000 0.201 66 P C -0.615 176.620 177.300 -0.109 0.000 1.038 66 P CA 0.870 63.957 63.100 -0.021 0.000 0.756 66 P CB 0.148 31.820 31.700 -0.047 0.000 0.626 67 T N -2.744 111.528 114.554 -0.470 0.000 3.177 67 T HA 0.261 4.610 4.350 -0.001 0.000 0.398 67 T C -1.863 172.296 174.700 -0.903 0.000 1.697 67 T CA -0.516 61.356 62.100 -0.381 0.000 1.019 67 T CB -0.749 68.007 68.868 -0.188 0.000 1.762 67 T HN 0.076 nan 8.240 nan 0.000 0.486 68 Y N 0.809 121.126 120.300 0.029 0.000 2.609 68 Y HA 0.468 5.017 4.550 -0.001 0.000 0.342 68 Y C 0.312 176.222 175.900 0.017 0.000 1.058 68 Y CA -1.247 56.866 58.100 0.021 0.000 1.055 68 Y CB 0.911 39.381 38.460 0.017 0.000 1.292 68 Y HN 0.405 nan 8.280 nan 0.000 0.476 69 Q N 2.973 122.878 119.800 0.175 0.000 3.508 69 Q HA -0.119 4.220 4.340 -0.001 0.000 0.355 69 Q C -1.221 174.823 176.000 0.074 0.000 1.185 69 Q CA 1.287 57.149 55.803 0.098 0.000 1.251 69 Q CB -0.892 27.904 28.738 0.095 0.000 1.052 69 Q HN 0.541 nan 8.270 nan 0.000 0.452 70 D N 1.599 122.030 120.400 0.051 0.000 2.886 70 D HA 0.391 5.031 4.640 -0.001 0.000 0.216 70 D C -0.136 176.177 176.300 0.023 0.000 1.256 70 D CA -0.497 53.526 54.000 0.038 0.000 0.844 70 D CB 1.560 42.386 40.800 0.044 0.000 1.669 70 D HN 0.417 nan 8.370 nan 0.000 0.513 71 R N -0.799 119.711 120.500 0.018 0.000 2.752 71 R HA 0.712 5.051 4.340 -0.001 0.000 0.271 71 R C -1.015 175.291 176.300 0.009 0.000 1.026 71 R CA -0.866 55.240 56.100 0.011 0.000 0.901 71 R CB 0.534 30.839 30.300 0.009 0.000 1.243 71 R HN 0.073 nan 8.270 nan 0.000 0.463 72 V N 0.050 119.968 119.914 0.006 0.000 3.133 72 V HA 0.774 4.893 4.120 -0.001 0.000 0.305 72 V C 0.497 176.594 176.094 0.005 0.000 1.084 72 V CA 0.303 62.606 62.300 0.005 0.000 1.089 72 V CB 0.971 32.795 31.823 0.002 0.000 1.073 72 V HN 1.057 nan 8.190 nan 0.000 0.477 73 A N 0.000 122.823 122.820 0.005 0.000 2.254 73 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 73 A CA 0.000 52.040 52.037 0.005 0.000 0.836 73 A CB 0.000 19.004 19.000 0.006 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486