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 1dsv_1_A DATA FIRST_RESID 54 DATA SEQUENCE PPGLCPRCKK GYHWKSECKS KFDKDGNPLP P 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 54 P HA 0.000 4.409 4.420 -0.019 0.000 0.216 54 P C 0.000 177.266 177.300 -0.057 0.000 1.155 54 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 54 P CB 0.000 31.744 31.700 0.073 0.000 0.726 55 P HA 0.065 4.389 4.420 -0.160 0.000 0.268 55 P C -0.898 176.402 177.300 0.001 0.000 1.485 55 P CA -0.412 62.646 63.100 -0.069 0.000 1.102 55 P CB -0.309 31.357 31.700 -0.056 0.000 1.501 56 G N 3.473 112.333 108.800 0.099 0.000 4.142 56 G HA2 0.092 3.952 3.960 -0.168 0.000 0.310 56 G HA3 0.092 3.869 3.960 -0.306 0.000 0.310 56 G C -2.033 172.844 174.900 -0.037 0.000 1.384 56 G CA 0.017 45.062 45.100 -0.091 0.000 0.838 56 G HN -0.234 8.203 8.290 0.245 0.000 0.512 57 L N 3.221 124.393 121.223 -0.084 0.000 2.565 57 L HA -0.094 3.572 4.340 -1.124 0.000 0.275 57 L C -0.180 176.414 176.870 -0.461 0.000 1.137 57 L CA -0.992 53.468 54.840 -0.633 0.000 0.915 57 L CB -0.289 41.343 42.059 -0.712 0.000 1.232 57 L HN -0.409 7.840 8.230 0.032 0.000 0.473 58 C N 9.779 128.748 119.300 -0.550 0.000 2.262 58 C HA -0.033 4.312 4.460 -0.340 -0.089 0.410 58 C C -0.803 174.018 174.990 -0.282 0.000 1.495 58 C CA -2.180 56.572 59.018 -0.443 0.000 1.410 58 C CB -1.073 26.235 27.740 -0.721 0.000 2.542 58 C HN 0.072 7.793 8.230 -0.694 0.092 0.624 59 P HA -0.007 4.325 4.420 -0.147 0.000 0.242 59 P C 0.621 177.874 177.300 -0.079 0.000 1.197 59 P CA 1.103 64.123 63.100 -0.133 0.000 0.765 59 P CB -0.129 31.505 31.700 -0.110 0.000 0.936 60 R N -0.663 119.801 120.500 -0.060 0.000 2.041 60 R HA -0.125 4.212 4.340 -0.005 0.000 0.221 60 R C 1.539 177.840 176.300 0.001 0.000 1.196 60 R CA 2.794 58.890 56.100 -0.007 0.000 0.969 60 R CB -0.071 30.251 30.300 0.036 0.000 0.858 60 R HN -0.596 7.537 8.270 -0.083 0.087 0.444 61 C N -4.513 114.795 119.300 0.013 0.000 2.485 61 C HA 0.208 4.690 4.460 0.047 0.007 0.278 61 C C 0.307 175.281 174.990 -0.026 0.000 1.356 61 C CA -0.790 58.246 59.018 0.031 0.000 1.747 61 C CB 0.327 28.124 27.740 0.094 0.000 2.001 61 C HN -0.562 7.681 8.230 0.022 0.000 0.501 62 K N -0.788 119.552 120.400 -0.100 0.000 3.125 62 K HA -0.374 3.950 4.320 -0.236 -0.146 0.268 62 K C -0.880 175.642 176.600 -0.130 0.000 1.078 62 K CA 1.224 57.420 56.287 -0.152 0.000 0.775 62 K CB -2.275 30.159 32.500 -0.110 0.000 1.253 62 K HN 0.092 8.262 8.250 -0.133 0.000 0.486 63 K N -3.259 117.070 120.400 -0.118 0.000 2.520 63 K HA 0.087 4.368 4.320 -0.065 0.000 0.206 63 K C -1.015 175.552 176.600 -0.055 0.000 1.122 63 K CA -0.198 56.055 56.287 -0.055 0.000 1.045 63 K CB 1.638 34.148 32.500 0.018 0.000 0.932 63 K HN -0.482 7.687 8.250 -0.135 0.000 0.571 64 G N -2.341 106.340 108.800 -0.198 0.000 2.368 64 G HA2 0.008 3.920 3.960 -0.081 0.000 0.293 64 G HA3 0.008 3.997 3.960 0.047 0.000 0.293 64 G C -2.893 171.706 174.900 -0.502 0.000 1.467 64 G CA 0.370 45.368 45.100 -0.170 0.000 0.804 64 G HN -0.758 7.336 8.290 -0.327 0.000 0.535 65 Y N 0.480 120.663 120.300 -0.195 0.000 2.367 65 Y HA 0.435 4.997 4.550 -0.337 -0.214 0.342 65 Y C 0.084 175.896 175.900 -0.147 0.000 0.979 65 Y CA 0.098 58.058 58.100 -0.234 0.000 1.161 65 Y CB 0.999 39.399 38.460 -0.100 0.000 1.155 65 Y HN 0.241 8.682 8.280 0.269 0.000 0.503 66 H N -0.952 118.137 119.070 0.031 0.000 2.901 66 H HA 0.215 4.825 4.556 0.089 0.000 0.267 66 H C -2.563 172.750 175.328 -0.024 0.000 1.434 66 H CA -1.415 54.664 56.048 0.051 0.000 1.215 66 H CB 1.892 31.714 29.762 0.100 0.000 1.825 66 H HN 0.518 8.633 8.280 -0.400 -0.076 0.470 67 W N -0.448 120.992 121.300 0.233 0.000 2.184 67 W HA 0.014 4.732 4.660 0.097 0.000 0.338 67 W C 1.320 177.947 176.519 0.179 0.000 1.257 67 W CA -0.591 56.838 57.345 0.141 0.000 1.243 67 W CB 0.862 30.374 29.460 0.087 0.000 1.122 67 W HN 0.458 9.007 8.180 0.616 0.000 0.585 68 K N 1.700 122.307 120.400 0.345 0.000 2.020 68 K HA -0.476 3.974 4.320 0.216 0.000 0.212 68 K C 2.174 178.890 176.600 0.193 0.000 1.050 68 K CA 3.116 59.540 56.287 0.229 0.000 0.929 68 K CB -0.650 31.949 32.500 0.165 0.000 0.714 68 K HN 0.172 8.632 8.250 0.349 0.000 0.443 69 S N -1.907 113.911 115.700 0.197 0.000 2.447 69 S HA -0.176 4.340 4.470 0.076 0.000 0.233 69 S C 0.411 175.066 174.600 0.091 0.000 1.006 69 S CA 1.844 60.109 58.200 0.109 0.000 0.957 69 S CB -0.510 62.731 63.200 0.069 0.000 0.773 69 S HN 0.028 8.492 8.310 0.257 0.000 0.507 70 E N -2.006 118.293 120.200 0.165 0.000 2.478 70 E HA 0.009 4.387 4.350 0.047 0.000 0.194 70 E C -0.785 175.780 176.600 -0.058 0.000 1.045 70 E CA -0.163 56.298 56.400 0.103 0.000 0.868 70 E CB 0.312 30.150 29.700 0.229 0.000 0.885 70 E HN -0.761 7.596 8.360 0.289 0.176 0.505 71 C N 1.786 121.074 119.300 -0.021 0.000 2.601 71 C HA -0.186 3.672 4.460 -1.003 0.000 0.405 71 C C 0.909 175.766 174.990 -0.222 0.000 1.441 71 C CA 1.061 59.934 59.018 -0.243 0.000 1.555 71 C CB -0.639 27.164 27.740 0.105 0.000 2.450 71 C HN -0.452 7.649 8.230 0.127 0.205 0.614 72 K N 6.549 126.744 120.400 -0.342 0.000 2.372 72 K HA 0.035 4.283 4.320 -0.120 0.000 0.200 72 K C -0.482 176.050 176.600 -0.113 0.000 1.022 72 K CA -0.685 55.499 56.287 -0.172 0.000 1.125 72 K CB -0.271 32.142 32.500 -0.145 0.000 0.855 72 K HN 0.038 7.912 8.250 -0.626 0.000 0.524 73 S N 2.221 117.863 115.700 -0.096 0.000 2.600 73 S HA 0.003 4.473 4.470 -0.000 0.000 0.265 73 S C 0.204 174.780 174.600 -0.041 0.000 1.325 73 S CA 0.670 58.864 58.200 -0.011 0.000 1.002 73 S CB 1.105 64.348 63.200 0.072 0.000 0.921 73 S HN -0.622 7.539 8.310 -0.135 0.069 0.554 74 K N 0.340 120.726 120.400 -0.023 0.000 2.098 74 K HA -0.070 4.125 4.320 -0.210 0.000 0.203 74 K C -0.297 176.079 176.600 -0.374 0.000 1.051 74 K CA 1.817 58.003 56.287 -0.168 0.000 0.957 74 K CB 0.568 33.031 32.500 -0.062 0.000 0.738 74 K HN 0.264 8.543 8.250 0.048 0.000 0.447 75 F N -3.282 116.676 119.950 0.014 0.000 2.631 75 F HA 0.686 5.461 4.527 0.013 -0.240 0.328 75 F C -0.827 174.984 175.800 0.020 0.000 1.067 75 F CA -1.531 56.477 58.000 0.014 0.000 0.969 75 F CB 3.892 42.897 39.000 0.009 0.000 1.332 75 F HN -0.694 7.745 8.300 0.232 0.000 0.490 76 D N -1.583 118.956 120.400 0.232 0.000 2.714 76 D HA 0.232 4.942 4.640 0.117 0.000 0.278 76 D C -1.137 175.223 176.300 0.101 0.000 1.102 76 D CA -1.511 52.566 54.000 0.129 0.000 1.108 76 D CB 2.084 42.936 40.800 0.087 0.000 1.444 76 D HN 0.839 9.346 8.370 0.287 0.035 0.568 77 K N -0.443 119.989 120.400 0.053 0.000 2.606 77 K HA -0.470 3.861 4.320 0.018 0.000 0.279 77 K C 0.601 177.224 176.600 0.038 0.000 0.961 77 K CA 2.555 58.860 56.287 0.029 0.000 1.002 77 K CB 0.616 33.121 32.500 0.009 0.000 0.871 77 K HN 0.116 8.278 8.250 0.040 0.112 0.508 78 D N -0.554 119.857 120.400 0.019 0.000 3.077 78 D HA -0.370 4.271 4.640 0.002 0.000 0.217 78 D C -0.192 176.122 176.300 0.024 0.000 1.162 78 D CA 1.215 55.224 54.000 0.016 0.000 0.943 78 D CB -0.616 40.197 40.800 0.023 0.000 1.122 78 D HN 0.504 8.878 8.370 0.006 0.000 0.413 79 G N -2.121 106.698 108.800 0.032 0.000 2.323 79 G HA2 -0.501 3.503 3.960 0.027 0.000 0.292 79 G HA3 -0.501 3.405 3.960 -0.091 0.000 0.292 79 G C -0.351 174.669 174.900 0.200 0.000 1.040 79 G CA 0.513 45.627 45.100 0.023 0.000 0.942 79 G HN -0.066 8.179 8.290 0.035 0.066 0.506 80 N N 0.182 119.020 118.700 0.229 0.000 2.530 80 N HA 0.256 5.122 4.740 0.209 0.000 0.277 80 N C -2.016 173.666 175.510 0.286 0.000 1.168 80 N CA -1.630 51.554 53.050 0.225 0.000 0.979 80 N CB 1.255 39.809 38.487 0.111 0.000 1.141 80 N HN -0.371 8.008 8.380 0.164 0.099 0.459 81 P HA -0.011 4.197 4.420 -0.553 -0.119 0.277 81 P C -0.755 176.457 177.300 -0.146 0.000 1.354 81 P CA -0.800 62.187 63.100 -0.187 0.000 0.891 81 P CB 0.057 31.675 31.700 -0.137 0.000 1.058 82 L N 5.201 126.315 121.223 -0.182 0.000 2.919 82 L HA -0.092 4.230 4.340 -0.030 0.000 0.289 82 L C -1.017 175.802 176.870 -0.086 0.000 1.050 82 L CA -1.139 53.646 54.840 -0.092 0.000 1.071 82 L CB -1.362 40.643 42.059 -0.090 0.000 1.499 82 L HN -0.152 7.807 8.230 -0.282 0.102 0.443 83 P HA 0.340 4.732 4.420 -0.046 0.000 0.276 83 P C -1.781 175.505 177.300 -0.024 0.000 1.244 83 P CA -2.270 60.811 63.100 -0.033 0.000 0.801 83 P CB -0.705 30.988 31.700 -0.012 0.000 1.006 84 P HA 0.000 4.408 4.420 -0.020 0.000 0.216 84 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 84 P CB 0.000 31.687 31.700 -0.021 0.000 0.726