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 1x93_1_A DATA FIRST_RESID 31 DATA SEQUENCE TRAVSLYFSD EQYQKLEKMA NEEEESVGSY IKRYILKALR KIE 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 31 T HA 0.000 4.351 4.350 0.002 0.000 0.228 31 T C 0.000 174.703 174.700 0.004 0.000 1.109 31 T CA 0.000 62.101 62.100 0.002 0.000 1.349 31 T CB 0.000 68.868 68.868 0.001 0.000 0.612 32 R N 3.545 124.048 120.500 0.005 0.000 3.171 32 R HA 0.179 4.525 4.340 0.010 0.000 0.241 32 R C -1.074 175.231 176.300 0.009 0.000 1.421 32 R CA -0.597 55.508 56.100 0.008 0.000 1.444 32 R CB -0.816 29.490 30.300 0.009 0.000 1.247 32 R HN 0.424 8.696 8.270 0.003 0.000 0.636 33 A N 3.877 126.702 122.820 0.009 0.000 2.540 33 A HA -0.081 4.240 4.320 0.003 0.000 0.239 33 A C -0.451 177.141 177.584 0.014 0.000 1.061 33 A CA 0.580 52.621 52.037 0.008 0.000 0.758 33 A CB 0.623 19.628 19.000 0.008 0.000 0.991 33 A HN 0.356 8.511 8.150 0.009 0.000 0.502 34 V N 3.367 123.287 119.914 0.010 0.000 2.577 34 V HA 0.122 4.261 4.120 0.032 0.000 0.294 34 V C -0.990 175.107 176.094 0.005 0.000 1.052 34 V CA 0.200 62.513 62.300 0.020 0.000 0.891 34 V CB 1.460 33.300 31.823 0.029 0.000 1.017 34 V HN 0.043 8.233 8.190 0.001 0.000 0.436 35 S N 6.652 122.356 115.700 0.007 0.000 2.456 35 S HA 0.338 4.763 4.470 -0.075 0.000 0.316 35 S C -0.560 174.007 174.600 -0.055 0.000 1.089 35 S CA -0.450 57.722 58.200 -0.047 0.000 1.101 35 S CB 0.520 63.689 63.200 -0.052 0.000 0.995 35 S HN 0.011 8.340 8.310 0.032 0.000 0.468 36 L N 4.628 125.781 121.223 -0.117 0.000 2.327 36 L HA 0.269 4.695 4.340 0.143 0.000 0.258 36 L C -0.653 176.154 176.870 -0.104 0.000 1.024 36 L CA -0.656 54.201 54.840 0.029 0.000 0.825 36 L CB 2.650 44.872 42.059 0.273 0.000 1.386 36 L HN 0.214 8.367 8.230 -0.128 0.000 0.417 37 Y N 0.660 121.140 120.300 0.300 0.000 2.842 37 Y HA 0.185 4.880 4.550 0.241 0.000 0.334 37 Y C -0.441 175.607 175.900 0.247 0.000 1.019 37 Y CA -0.464 57.777 58.100 0.235 0.000 1.258 37 Y CB -0.654 37.874 38.460 0.114 0.000 1.106 37 Y HN 0.105 8.637 8.280 0.420 0.000 0.545 38 F N 4.315 124.349 119.950 0.140 0.000 2.377 38 F HA 0.163 4.753 4.527 0.104 0.000 0.335 38 F C 0.193 176.076 175.800 0.138 0.000 1.099 38 F CA -0.873 57.207 58.000 0.134 0.000 1.072 38 F CB 1.260 40.356 39.000 0.159 0.000 1.417 38 F HN 0.232 8.858 8.300 0.543 0.000 0.495 39 S N -0.599 115.289 115.700 0.314 0.000 2.661 39 S HA 0.207 4.784 4.470 0.179 0.000 0.285 39 S C -0.133 174.594 174.600 0.212 0.000 1.138 39 S CA -0.590 57.729 58.200 0.198 0.000 0.855 39 S CB 2.733 65.994 63.200 0.101 0.000 1.136 39 S HN -0.408 8.114 8.310 0.355 0.000 0.484 40 D N 3.146 123.621 120.400 0.124 0.000 2.126 40 D HA -0.377 4.314 4.640 0.085 0.000 0.190 40 D C 2.043 178.418 176.300 0.125 0.000 1.001 40 D CA 3.988 58.047 54.000 0.097 0.000 0.841 40 D CB -0.055 40.769 40.800 0.040 0.000 0.949 40 D HN 0.402 8.825 8.370 0.088 0.000 0.446 41 E N -1.080 119.176 120.200 0.093 0.000 2.038 41 E HA -0.278 4.107 4.350 0.057 0.000 0.195 41 E C 2.526 179.186 176.600 0.100 0.000 1.000 41 E CA 3.530 59.974 56.400 0.074 0.000 0.803 41 E CB -0.691 29.036 29.700 0.044 0.000 0.750 41 E HN 0.260 8.664 8.360 0.075 0.000 0.448 42 Q N -1.659 118.223 119.800 0.138 0.000 2.135 42 Q HA -0.216 4.184 4.340 0.099 0.000 0.204 42 Q C 2.611 178.751 176.000 0.235 0.000 0.981 42 Q CA 2.907 58.818 55.803 0.181 0.000 0.856 42 Q CB -0.755 28.099 28.738 0.194 0.000 0.902 42 Q HN 0.334 8.681 8.270 0.128 0.000 0.425 43 Y N 0.725 121.117 120.300 0.153 0.000 2.163 43 Y HA -0.437 4.109 4.550 -0.007 0.000 0.288 43 Y C 2.190 178.082 175.900 -0.013 0.000 1.136 43 Y CA 3.915 62.038 58.100 0.040 0.000 1.147 43 Y CB 0.250 38.722 38.460 0.019 0.000 0.987 43 Y HN 0.122 8.641 8.280 0.399 0.000 0.509 44 Q N -1.335 118.586 119.800 0.202 0.000 2.167 44 Q HA -0.338 4.069 4.340 0.113 0.000 0.202 44 Q C 2.559 178.570 176.000 0.018 0.000 0.970 44 Q CA 3.247 59.108 55.803 0.097 0.000 0.855 44 Q CB -0.421 28.357 28.738 0.067 0.000 0.911 44 Q HN 0.390 8.688 8.270 0.226 0.107 0.438 45 K N 0.472 120.874 120.400 0.003 0.000 2.097 45 K HA -0.285 4.005 4.320 -0.051 0.000 0.206 45 K C 2.482 179.011 176.600 -0.119 0.000 1.049 45 K CA 3.668 59.926 56.287 -0.049 0.000 0.933 45 K CB -0.234 32.245 32.500 -0.035 0.000 0.717 45 K HN 0.064 8.336 8.250 0.037 0.000 0.442 46 L N -1.444 119.698 121.223 -0.135 0.000 2.179 46 L HA -0.272 3.890 4.340 -0.296 0.000 0.208 46 L C 1.595 178.313 176.870 -0.252 0.000 1.096 46 L CA 2.524 57.225 54.840 -0.233 0.000 0.779 46 L CB -0.152 41.760 42.059 -0.245 0.000 0.922 46 L HN -0.748 7.341 8.230 -0.084 0.090 0.443 47 E N 0.236 120.357 120.200 -0.131 0.000 2.077 47 E HA -0.433 3.865 4.350 -0.086 0.000 0.193 47 E C 1.915 178.450 176.600 -0.109 0.000 0.989 47 E CA 3.571 59.925 56.400 -0.076 0.000 0.800 47 E CB -0.209 29.512 29.700 0.035 0.000 0.746 47 E HN 0.229 8.544 8.360 -0.075 0.000 0.452 48 K N -1.086 119.251 120.400 -0.106 0.000 2.097 48 K HA -0.268 4.012 4.320 -0.068 0.000 0.206 48 K C 2.749 179.254 176.600 -0.159 0.000 1.049 48 K CA 2.894 59.122 56.287 -0.099 0.000 0.933 48 K CB -0.149 32.311 32.500 -0.068 0.000 0.717 48 K HN -0.031 8.060 8.250 -0.084 0.108 0.442 49 M N -1.909 117.519 119.600 -0.287 0.000 2.132 49 M HA -0.260 4.062 4.480 -0.263 0.000 0.263 49 M C 2.201 178.123 176.300 -0.631 0.000 1.065 49 M CA 3.444 58.456 55.300 -0.480 0.000 1.122 49 M CB 0.128 32.276 32.600 -0.753 0.000 1.365 49 M HN -0.653 7.459 8.290 -0.297 0.000 0.411 50 A N -0.715 121.739 122.820 -0.610 0.000 1.978 50 A HA -0.259 4.012 4.320 -0.081 0.000 0.220 50 A C 1.774 179.335 177.584 -0.038 0.000 1.170 50 A CA 2.804 54.699 52.037 -0.237 0.000 0.636 50 A CB -0.723 18.207 19.000 -0.118 0.000 0.810 50 A HN 0.436 8.142 8.150 -0.562 0.106 0.448 51 N N -2.255 116.409 118.700 -0.061 0.000 2.364 51 N HA -0.294 4.449 4.740 0.005 0.000 0.183 51 N C 2.049 177.567 175.510 0.012 0.000 1.022 51 N CA 2.705 55.747 53.050 -0.013 0.000 0.883 51 N CB 0.056 38.529 38.487 -0.022 0.000 0.965 51 N HN -0.053 8.262 8.380 -0.108 0.000 0.438 52 E N -0.637 119.573 120.200 0.017 0.000 2.106 52 E HA -0.192 4.184 4.350 0.044 0.000 0.192 52 E C 1.284 177.948 176.600 0.106 0.000 0.984 52 E CA 2.453 58.890 56.400 0.062 0.000 0.806 52 E CB -0.105 29.644 29.700 0.082 0.000 0.750 52 E HN -0.404 7.795 8.360 -0.031 0.143 0.458 53 E N -3.156 117.146 120.200 0.169 0.000 2.511 53 E HA -0.097 4.328 4.350 0.126 0.000 0.196 53 E C -0.796 175.862 176.600 0.096 0.000 1.066 53 E CA 0.005 56.504 56.400 0.164 0.000 0.871 53 E CB 0.468 30.335 29.700 0.278 0.000 0.863 53 E HN -0.763 7.606 8.360 0.183 0.100 0.520 54 E N -2.628 117.615 120.200 0.071 0.000 2.645 54 E HA -0.431 4.048 4.350 0.035 -0.108 0.282 54 E C -1.767 174.858 176.600 0.043 0.000 1.013 54 E CA 0.474 56.901 56.400 0.045 0.000 0.842 54 E CB -1.501 28.220 29.700 0.035 0.000 1.396 54 E HN -0.377 7.815 8.360 0.072 0.211 0.404 55 E N -1.253 118.977 120.200 0.049 0.000 7.468 55 E HA -0.346 4.063 4.350 0.036 -0.037 0.282 55 E C -1.730 174.907 176.600 0.061 0.000 0.816 55 E CA 0.957 57.383 56.400 0.044 0.000 1.479 55 E CB -0.052 29.665 29.700 0.028 0.000 0.915 55 E HN 0.067 8.356 8.360 0.056 0.105 0.264 56 S N 0.885 116.635 115.700 0.083 0.000 3.029 56 S HA 0.079 4.586 4.470 0.062 0.000 0.244 56 S C -0.603 174.053 174.600 0.093 0.000 0.814 56 S CA -0.549 57.709 58.200 0.096 0.000 1.148 56 S CB 0.813 64.094 63.200 0.136 0.000 1.253 56 S HN 0.017 8.375 8.310 0.080 0.000 0.555 57 V N 2.145 122.090 119.914 0.052 0.000 2.644 57 V HA -0.445 3.668 4.120 -0.011 0.000 0.305 57 V C 1.195 177.281 176.094 -0.013 0.000 1.053 57 V CA 2.144 64.448 62.300 0.007 0.000 1.186 57 V CB -0.408 31.429 31.823 0.024 0.000 0.895 57 V HN -0.236 7.981 8.190 0.045 0.000 0.490 58 G N 6.996 115.749 108.800 -0.079 0.000 2.490 58 G HA2 -0.330 3.521 3.960 -0.182 0.000 0.214 58 G HA3 -0.330 3.594 3.960 -0.060 0.000 0.214 58 G C 0.766 175.642 174.900 -0.039 0.000 1.151 58 G CA 0.744 45.788 45.100 -0.093 0.000 0.684 58 G HN 0.218 8.440 8.290 -0.114 0.000 0.518 59 S N 2.793 118.499 115.700 0.010 0.000 2.377 59 S HA -0.094 4.375 4.470 -0.002 0.000 0.223 59 S C 0.890 175.520 174.600 0.052 0.000 1.030 59 S CA 2.182 60.393 58.200 0.019 0.000 0.970 59 S CB 0.309 63.519 63.200 0.017 0.000 0.830 59 S HN -0.480 7.765 8.310 0.023 0.079 0.473 60 Y N 2.209 122.497 120.300 -0.021 0.000 2.207 60 Y HA -0.350 4.220 4.550 0.032 0.000 0.287 60 Y C 1.740 177.664 175.900 0.039 0.000 1.156 60 Y CA 3.857 61.966 58.100 0.015 0.000 1.182 60 Y CB -0.036 38.430 38.460 0.011 0.000 0.979 60 Y HN -0.268 8.134 8.280 0.203 0.000 0.521 61 I N -2.281 118.400 120.570 0.184 0.000 2.099 61 I HA -0.659 3.590 4.170 0.133 0.000 0.239 61 I C 1.879 178.055 176.117 0.098 0.000 1.066 61 I CA 3.826 65.177 61.300 0.085 0.000 1.324 61 I CB -0.551 37.392 38.000 -0.095 0.000 1.037 61 I HN -0.178 8.087 8.210 0.119 0.017 0.401 62 K N -0.910 119.514 120.400 0.041 0.000 2.057 62 K HA -0.379 3.963 4.320 0.037 0.000 0.207 62 K C 2.165 178.779 176.600 0.024 0.000 1.049 62 K CA 3.254 59.557 56.287 0.027 0.000 0.931 62 K CB -0.215 32.284 32.500 -0.001 0.000 0.714 62 K HN -0.750 7.510 8.250 0.017 0.000 0.440 63 R N -1.074 119.421 120.500 -0.008 0.000 2.105 63 R HA -0.386 3.903 4.340 -0.084 0.000 0.239 63 R C 2.283 178.536 176.300 -0.078 0.000 1.135 63 R CA 3.449 59.499 56.100 -0.083 0.000 0.967 63 R CB -0.163 30.019 30.300 -0.196 0.000 0.861 63 R HN 0.018 8.286 8.270 -0.003 0.000 0.442 64 Y N 0.127 120.398 120.300 -0.049 0.000 2.200 64 Y HA -0.298 4.238 4.550 -0.024 0.000 0.290 64 Y C 2.299 178.204 175.900 0.008 0.000 1.137 64 Y CA 3.887 61.988 58.100 0.002 0.000 1.163 64 Y CB 0.119 38.634 38.460 0.092 0.000 0.988 64 Y HN -0.106 8.283 8.280 0.198 0.010 0.518 65 I N -0.951 119.727 120.570 0.181 0.000 2.252 65 I HA -0.422 3.832 4.170 0.140 0.000 0.245 65 I C 2.063 178.199 176.117 0.030 0.000 1.102 65 I CA 3.102 64.468 61.300 0.110 0.000 1.385 65 I CB -0.933 37.126 38.000 0.097 0.000 1.064 65 I HN -0.612 7.711 8.210 0.187 0.000 0.414 66 L N -0.938 120.283 121.223 -0.005 0.000 2.156 66 L HA -0.322 4.007 4.340 -0.019 0.000 0.208 66 L C 2.077 178.907 176.870 -0.067 0.000 1.095 66 L CA 2.481 57.301 54.840 -0.033 0.000 0.770 66 L CB -1.158 40.876 42.059 -0.041 0.000 0.914 66 L HN 0.169 8.319 8.230 0.003 0.082 0.439 67 K N -0.433 119.895 120.400 -0.120 0.000 2.026 67 K HA -0.337 3.898 4.320 -0.142 0.000 0.208 67 K C 2.638 179.163 176.600 -0.126 0.000 1.048 67 K CA 3.130 59.315 56.287 -0.171 0.000 0.929 67 K CB 0.026 32.329 32.500 -0.328 0.000 0.713 67 K HN 0.119 8.185 8.250 -0.131 0.105 0.439 68 A N -0.868 121.897 122.820 -0.092 0.000 1.969 68 A HA -0.181 4.117 4.320 -0.036 0.000 0.218 68 A C 2.112 179.690 177.584 -0.010 0.000 1.169 68 A CA 2.566 54.588 52.037 -0.025 0.000 0.635 68 A CB -0.493 18.537 19.000 0.050 0.000 0.810 68 A HN -0.128 7.966 8.150 -0.093 0.000 0.445 69 L N -3.123 118.093 121.223 -0.012 0.000 2.275 69 L HA -0.251 4.091 4.340 0.003 0.000 0.215 69 L C 2.086 178.948 176.870 -0.014 0.000 1.119 69 L CA 2.380 57.217 54.840 -0.006 0.000 0.790 69 L CB -0.301 41.755 42.059 -0.005 0.000 0.919 69 L HN -0.214 7.895 8.230 -0.017 0.111 0.443 70 R N -2.254 118.230 120.500 -0.026 0.000 2.152 70 R HA -0.232 4.095 4.340 -0.023 0.000 0.232 70 R C 0.541 176.830 176.300 -0.019 0.000 1.117 70 R CA 2.192 58.276 56.100 -0.027 0.000 0.981 70 R CB 0.221 30.498 30.300 -0.039 0.000 0.870 70 R HN -0.665 7.551 8.270 -0.037 0.031 0.451 71 K N -2.846 117.544 120.400 -0.015 0.000 3.481 71 K HA 0.128 4.444 4.320 -0.007 0.000 0.166 71 K C -0.030 176.570 176.600 -0.000 0.000 1.032 71 K CA -0.610 55.671 56.287 -0.009 0.000 0.776 71 K CB 0.165 32.658 32.500 -0.013 0.000 0.797 71 K HN -0.519 7.570 8.250 -0.017 0.152 0.516 72 I N -1.421 119.151 120.570 0.004 0.000 2.145 72 I HA -0.348 3.832 4.170 0.018 0.000 0.244 72 I C 0.972 177.096 176.117 0.012 0.000 1.075 72 I CA 2.135 63.442 61.300 0.012 0.000 1.332 72 I CB 0.222 38.230 38.000 0.012 0.000 1.033 72 I HN -0.044 8.167 8.210 0.001 0.000 0.410 73 E N 0.000 120.205 120.200 0.008 0.000 2.725 73 E HA 0.000 4.355 4.350 0.009 0.000 0.291 73 E CA 0.000 56.404 56.400 0.007 0.000 0.976 73 E CB 0.000 29.703 29.700 0.005 0.000 0.812 73 E HN 0.000 8.363 8.360 0.005 0.000 0.440