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 1m36_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSRLPKLYLC EFCLKYMKSR TILQQHMKKC GWF 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 3.947 3.960 -0.022 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 S N 0.999 116.683 115.700 -0.026 0.000 2.524 2 S HA -0.046 4.410 4.470 -0.024 0.000 0.216 2 S C 0.218 174.798 174.600 -0.033 0.000 0.987 2 S CA -0.035 58.148 58.200 -0.028 0.000 0.909 2 S CB 0.527 63.708 63.200 -0.031 0.000 0.781 2 S HN -0.047 8.246 8.310 -0.028 0.000 0.521 3 R N 0.040 120.518 120.500 -0.036 0.000 3.525 3 R HA -0.190 4.127 4.340 -0.038 0.000 0.276 3 R C -1.704 174.565 176.300 -0.052 0.000 1.116 3 R CA 0.193 56.270 56.100 -0.039 0.000 0.745 3 R CB -1.380 28.901 30.300 -0.031 0.000 1.185 3 R HN -0.045 8.157 8.270 -0.034 0.047 0.454 4 L N 0.312 121.497 121.223 -0.064 0.000 2.262 4 L HA 0.425 4.710 4.340 -0.090 0.000 0.288 4 L C -1.934 174.867 176.870 -0.115 0.000 1.035 4 L CA -2.884 51.901 54.840 -0.092 0.000 0.820 4 L CB 1.430 43.431 42.059 -0.096 0.000 1.204 4 L HN -0.472 7.708 8.230 -0.058 0.015 0.424 5 P HA 0.051 4.406 4.420 -0.109 0.000 0.276 5 P C -1.114 176.062 177.300 -0.207 0.000 1.253 5 P CA -0.638 62.382 63.100 -0.134 0.000 0.766 5 P CB 0.552 32.189 31.700 -0.106 0.000 0.845 6 K N 3.524 123.812 120.400 -0.186 0.000 2.338 6 K HA 0.006 4.152 4.320 -0.291 0.000 0.290 6 K C -1.076 175.386 176.600 -0.231 0.000 1.069 6 K CA -0.536 55.622 56.287 -0.216 0.000 0.941 6 K CB -0.017 32.396 32.500 -0.144 0.000 1.023 6 K HN 0.161 8.325 8.250 -0.144 0.000 0.477 7 L N 3.708 124.792 121.223 -0.231 0.000 2.569 7 L HA 0.119 4.369 4.340 -0.149 0.000 0.247 7 L C -0.241 176.642 176.870 0.022 0.000 1.135 7 L CA -1.948 52.852 54.840 -0.066 0.000 0.812 7 L CB 1.349 43.448 42.059 0.067 0.000 1.431 7 L HN 0.221 8.185 8.230 -0.443 0.000 0.499 8 Y N -1.032 119.366 120.300 0.164 0.000 2.600 8 Y HA -0.115 4.485 4.550 0.083 0.000 0.351 8 Y C -0.744 175.188 175.900 0.053 0.000 1.042 8 Y CA -0.668 57.489 58.100 0.095 0.000 1.333 8 Y CB -0.944 37.543 38.460 0.044 0.000 1.172 8 Y HN -0.062 8.468 8.280 0.416 0.000 0.517 9 L N 5.093 126.369 121.223 0.089 0.000 2.367 9 L HA 0.461 4.845 4.340 -0.346 -0.252 0.275 9 L C -0.297 176.503 176.870 -0.118 0.000 1.129 9 L CA -0.352 54.386 54.840 -0.170 0.000 0.839 9 L CB 0.963 42.869 42.059 -0.256 0.000 1.133 9 L HN -0.185 8.102 8.230 0.096 0.000 0.453 10 C N 7.861 127.060 119.300 -0.168 0.000 2.601 10 C HA 0.144 4.610 4.460 0.010 0.000 0.409 10 C C 0.882 175.794 174.990 -0.131 0.000 1.293 10 C CA -0.920 58.058 59.018 -0.067 0.000 2.101 10 C CB 1.908 29.630 27.740 -0.032 0.000 2.639 10 C HN 0.587 8.732 8.230 -0.258 -0.070 0.592 11 E N 5.942 125.984 120.200 -0.263 0.000 2.474 11 E HA 0.063 4.246 4.350 -0.280 0.000 0.195 11 E C -0.580 175.691 176.600 -0.549 0.000 1.039 11 E CA 1.663 57.796 56.400 -0.446 0.000 0.881 11 E CB 0.306 29.673 29.700 -0.555 0.000 0.970 11 E HN 0.568 8.775 8.360 -0.255 0.000 0.486 12 F N -2.391 117.546 119.950 -0.022 0.000 2.490 12 F HA 0.143 4.611 4.527 -0.099 0.000 0.280 12 F C 0.828 176.597 175.800 -0.052 0.000 1.030 12 F CA 1.547 59.514 58.000 -0.055 0.000 1.367 12 F CB 1.479 40.455 39.000 -0.039 0.000 1.131 12 F HN -0.272 7.983 8.300 0.045 0.073 0.632 13 C N -4.635 114.782 119.300 0.195 0.000 3.392 13 C HA 0.207 4.699 4.460 0.054 0.000 0.301 13 C C -0.645 174.350 174.990 0.010 0.000 1.354 13 C CA -1.361 57.714 59.018 0.096 0.000 1.732 13 C CB 1.381 29.207 27.740 0.142 0.000 2.269 13 C HN -0.186 8.211 8.230 0.279 0.000 0.673 14 L N 0.177 121.376 121.223 -0.040 0.000 3.523 14 L HA -0.398 4.034 4.340 -0.212 -0.219 0.668 14 L C -1.405 175.328 176.870 -0.229 0.000 1.211 14 L CA 0.916 55.656 54.840 -0.166 0.000 1.096 14 L CB -1.923 40.044 42.059 -0.153 0.000 1.617 14 L HN -0.583 7.650 8.230 0.005 0.000 0.873 15 K N -0.289 119.955 120.400 -0.261 0.000 2.340 15 K HA 0.269 4.445 4.320 -0.240 0.000 0.244 15 K C -1.607 174.789 176.600 -0.340 0.000 0.973 15 K CA -2.534 53.597 56.287 -0.260 0.000 0.828 15 K CB 2.974 35.387 32.500 -0.146 0.000 1.226 15 K HN -0.458 7.708 8.250 -0.244 -0.063 0.437 16 Y N 0.669 120.944 120.300 -0.042 0.000 2.454 16 Y HA 0.027 4.709 4.550 -0.013 -0.139 0.345 16 Y C -0.218 175.680 175.900 -0.002 0.000 0.970 16 Y CA -0.138 57.951 58.100 -0.018 0.000 1.204 16 Y CB 0.009 38.464 38.460 -0.009 0.000 1.122 16 Y HN 0.316 8.613 8.280 0.029 0.000 0.514 17 M N 3.770 123.462 119.600 0.153 0.000 2.274 17 M HA 0.170 4.691 4.480 0.069 0.000 0.344 17 M C 0.880 177.310 176.300 0.217 0.000 1.161 17 M CA -2.422 52.947 55.300 0.115 0.000 1.126 17 M CB 0.678 33.298 32.600 0.033 0.000 1.522 17 M HN 0.860 9.124 8.290 0.153 0.118 0.461 18 K N 1.789 122.270 120.400 0.136 0.000 2.116 18 K HA -0.095 4.340 4.320 0.193 0.000 0.203 18 K C -0.328 176.354 176.600 0.137 0.000 1.052 18 K CA 1.621 57.998 56.287 0.149 0.000 0.952 18 K CB 0.226 32.774 32.500 0.080 0.000 0.729 18 K HN 0.422 8.722 8.250 0.084 0.000 0.446 19 S N -0.962 114.714 115.700 -0.040 0.000 2.566 19 S HA 0.236 4.560 4.470 -0.242 0.000 0.298 19 S C -0.026 174.213 174.600 -0.602 0.000 1.083 19 S CA -1.269 56.779 58.200 -0.253 0.000 0.978 19 S CB 2.779 65.902 63.200 -0.128 0.000 1.073 19 S HN -0.500 7.795 8.310 -0.025 0.000 0.491 20 R N 2.675 122.604 120.500 -0.952 0.000 2.092 20 R HA -0.293 3.441 4.340 -1.011 0.000 0.231 20 R C 1.334 177.445 176.300 -0.315 0.000 1.119 20 R CA 4.336 59.948 56.100 -0.813 0.000 0.970 20 R CB -0.531 29.419 30.300 -0.583 0.000 0.864 20 R HN 0.737 8.533 8.270 -0.789 0.000 0.440 21 T N -0.038 114.385 114.554 -0.219 0.000 2.684 21 T HA -0.268 4.031 4.350 -0.085 0.000 0.267 21 T C 2.182 176.838 174.700 -0.073 0.000 1.036 21 T CA 3.153 65.188 62.100 -0.108 0.000 1.148 21 T CB -0.877 67.945 68.868 -0.076 0.000 0.863 21 T HN -0.038 8.046 8.240 -0.243 0.011 0.436 22 I N 2.063 122.585 120.570 -0.079 0.000 2.315 22 I HA -0.257 4.150 4.170 0.001 -0.236 0.248 22 I C 2.331 178.455 176.117 0.013 0.000 1.117 22 I CA 3.179 64.466 61.300 -0.021 0.000 1.404 22 I CB -0.312 37.680 38.000 -0.012 0.000 1.071 22 I HN -0.227 7.913 8.210 -0.116 0.000 0.419 23 L N 0.747 121.946 121.223 -0.040 0.000 2.083 23 L HA -0.370 4.001 4.340 0.051 0.000 0.209 23 L C 1.502 178.417 176.870 0.074 0.000 1.083 23 L CA 3.612 58.463 54.840 0.019 0.000 0.752 23 L CB -0.431 41.615 42.059 -0.020 0.000 0.899 23 L HN -0.068 7.985 8.230 -0.130 0.099 0.433 24 Q N -2.150 117.659 119.800 0.015 0.000 2.084 24 Q HA -0.413 3.951 4.340 0.041 0.000 0.202 24 Q C 2.980 178.985 176.000 0.009 0.000 0.978 24 Q CA 2.885 58.698 55.803 0.017 0.000 0.844 24 Q CB -0.803 27.927 28.738 -0.013 0.000 0.898 24 Q HN 0.143 8.305 8.270 -0.037 0.086 0.426 25 Q N -0.942 118.867 119.800 0.015 0.000 2.084 25 Q HA -0.328 3.999 4.340 -0.022 0.000 0.202 25 Q C 2.500 178.505 176.000 0.008 0.000 0.978 25 Q CA 3.212 59.018 55.803 0.006 0.000 0.844 25 Q CB -0.037 28.715 28.738 0.022 0.000 0.898 25 Q HN -0.307 7.896 8.270 0.013 0.075 0.426 26 H N 1.208 120.262 119.070 -0.027 0.000 2.387 26 H HA -0.249 4.297 4.556 -0.017 0.000 0.299 26 H C 2.024 177.307 175.328 -0.074 0.000 1.090 26 H CA 3.465 59.500 56.048 -0.021 0.000 1.332 26 H CB 0.224 29.999 29.762 0.021 0.000 1.386 26 H HN 0.158 8.356 8.280 0.167 0.182 0.516 27 M N -3.106 116.547 119.600 0.088 0.000 2.460 27 M HA -0.328 4.167 4.480 0.025 0.000 0.263 27 M C 0.742 176.830 176.300 -0.353 0.000 1.071 27 M CA 3.569 58.859 55.300 -0.016 0.000 1.096 27 M CB -0.230 32.472 32.600 0.171 0.000 1.408 27 M HN 0.322 8.491 8.290 0.145 0.207 0.463 28 K N -1.584 118.601 120.400 -0.358 0.000 2.076 28 K HA -0.223 3.648 4.320 -0.749 0.000 0.204 28 K C 2.602 178.648 176.600 -0.924 0.000 1.051 28 K CA 3.038 58.940 56.287 -0.641 0.000 0.949 28 K CB -0.379 31.864 32.500 -0.429 0.000 0.726 28 K HN -0.617 7.332 8.250 -0.219 0.170 0.443 29 K N 0.246 120.351 120.400 -0.492 0.000 2.026 29 K HA -0.182 4.175 4.320 0.061 0.000 0.208 29 K C 2.250 178.669 176.600 -0.302 0.000 1.048 29 K CA 2.758 58.891 56.287 -0.256 0.000 0.929 29 K CB 0.237 32.611 32.500 -0.208 0.000 0.713 29 K HN -0.681 7.274 8.250 -0.356 0.082 0.439 30 C N -5.089 113.913 119.300 -0.496 0.000 2.576 30 C HA 0.012 4.311 4.460 -0.270 0.000 0.267 30 C C 0.710 175.303 174.990 -0.660 0.000 1.364 30 C CA 0.992 59.721 59.018 -0.482 0.000 1.723 30 C CB -1.713 25.790 27.740 -0.396 0.000 1.778 30 C HN 0.314 8.096 8.230 -0.569 0.107 0.572 31 G N -1.981 106.435 108.800 -0.640 0.000 3.393 31 G HA2 0.207 4.139 3.960 -0.046 0.000 0.255 31 G HA3 0.207 3.889 3.960 -0.610 -0.088 0.255 31 G C -0.705 174.047 174.900 -0.247 0.000 1.097 31 G CA -0.524 44.320 45.100 -0.427 0.000 0.780 31 G HN -0.741 6.917 8.290 -0.694 0.216 0.540 32 W N 2.288 123.585 121.300 -0.006 0.000 1.496 32 W HA -0.099 4.509 4.660 -0.086 0.000 0.422 32 W C -1.247 175.331 176.519 0.097 0.000 0.638 32 W CA -0.948 56.386 57.345 -0.018 0.000 2.105 32 W CB -0.988 28.447 29.460 -0.040 0.000 1.639 32 W HN -0.700 7.394 8.180 -0.023 0.073 0.304 33 F N 0.000 120.031 119.950 0.136 0.000 2.286 33 F HA 0.000 4.584 4.527 0.094 0.000 0.279 33 F CA 0.000 58.051 58.000 0.085 0.000 1.383 33 F CB 0.000 39.027 39.000 0.044 0.000 1.145 33 F HN 0.000 8.181 8.300 -0.079 0.071 0.574