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 2h8b_1_B DATA FIRST_RESID 1 DATA SEQUENCE PTPEMREKLC GHHFVRALVR VCGGPRWSTE A 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 P HA 0.000 4.415 4.420 -0.008 0.000 0.216 1 P C 0.000 177.294 177.300 -0.010 0.000 1.155 1 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 1 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 2 T N 0.130 114.678 114.554 -0.010 0.000 2.731 2 T HA 0.384 4.729 4.350 -0.008 0.000 0.300 2 T C -2.157 172.538 174.700 -0.008 0.000 1.283 2 T CA -2.605 59.489 62.100 -0.009 0.000 1.005 2 T CB 0.744 69.605 68.868 -0.012 0.000 1.420 2 T HN 0.092 8.667 8.240 -0.010 -0.340 0.503 3 P HA -0.012 4.406 4.420 -0.005 0.000 0.246 3 P C -1.512 175.784 177.300 -0.007 0.000 1.675 3 P CA -0.215 62.882 63.100 -0.006 0.000 0.908 3 P CB -1.855 29.841 31.700 -0.006 0.000 1.890 4 E N 0.289 120.484 120.200 -0.008 0.000 2.354 4 E HA -0.028 4.314 4.350 -0.012 0.000 0.269 4 E C -0.615 175.980 176.600 -0.007 0.000 1.036 4 E CA -0.777 55.617 56.400 -0.010 0.000 0.876 4 E CB 0.364 30.057 29.700 -0.012 0.000 1.009 4 E HN 0.002 8.241 8.360 -0.008 0.117 0.416 5 M N 2.207 121.802 119.600 -0.009 0.000 2.162 5 M HA -0.020 4.457 4.480 -0.004 0.000 0.356 5 M C -0.182 176.115 176.300 -0.006 0.000 1.303 5 M CA -0.067 55.228 55.300 -0.007 0.000 1.116 5 M CB 0.951 33.545 32.600 -0.009 0.000 1.632 5 M HN 0.121 8.403 8.290 -0.013 0.000 0.469 6 R N 5.483 125.983 120.500 0.001 0.000 2.458 6 R HA -0.043 4.302 4.340 0.009 0.000 0.303 6 R C -0.305 175.998 176.300 0.006 0.000 1.013 6 R CA 0.108 56.213 56.100 0.008 0.000 1.026 6 R CB 0.343 30.652 30.300 0.014 0.000 0.948 6 R HN 0.270 8.541 8.270 0.002 0.000 0.417 7 E N 3.984 124.186 120.200 0.004 0.000 2.259 7 E HA 0.001 4.341 4.350 -0.016 0.000 0.281 7 E C -0.390 176.228 176.600 0.029 0.000 1.027 7 E CA -0.620 55.776 56.400 -0.008 0.000 0.838 7 E CB 1.328 31.000 29.700 -0.046 0.000 1.066 7 E HN 0.198 8.563 8.360 0.008 0.000 0.401 8 K N 6.028 126.453 120.400 0.042 0.000 2.237 8 K HA -0.040 4.323 4.320 0.072 0.000 0.283 8 K C -0.287 176.420 176.600 0.178 0.000 1.080 8 K CA -0.353 55.988 56.287 0.090 0.000 0.965 8 K CB -0.202 32.351 32.500 0.088 0.000 1.098 8 K HN 0.565 8.829 8.250 0.022 0.000 0.434 9 L N 4.364 125.691 121.223 0.174 0.000 2.650 9 L HA 0.098 4.650 4.340 0.354 0.000 0.239 9 L C -0.256 176.750 176.870 0.226 0.000 1.412 9 L CA -0.859 54.144 54.840 0.273 0.000 1.219 9 L CB -1.980 40.283 42.059 0.340 0.000 1.534 9 L HN 0.069 8.377 8.230 0.129 0.000 0.430 10 C N 1.454 120.866 119.300 0.187 0.000 2.629 10 C HA -0.003 4.479 4.460 0.036 0.000 0.410 10 C C 1.257 176.239 174.990 -0.014 0.000 1.339 10 C CA 1.024 60.071 59.018 0.049 0.000 1.810 10 C CB -1.619 26.129 27.740 0.013 0.000 2.549 10 C HN 0.105 8.428 8.230 0.293 0.083 0.589 11 G N 5.957 114.777 108.800 0.033 0.000 2.591 11 G HA2 -0.470 3.534 3.960 0.073 0.000 0.298 11 G HA3 -0.470 3.495 3.960 0.008 0.000 0.298 11 G C 0.449 175.449 174.900 0.167 0.000 1.195 11 G CA 1.514 46.651 45.100 0.061 0.000 0.989 11 G HN 0.183 8.490 8.290 0.030 0.000 0.551 12 H N 5.622 124.697 119.070 0.009 0.000 2.457 12 H HA -0.314 4.298 4.556 0.093 0.000 0.297 12 H C 1.696 177.126 175.328 0.170 0.000 1.092 12 H CA 1.760 57.850 56.048 0.069 0.000 1.309 12 H CB -0.056 29.725 29.762 0.033 0.000 1.382 12 H HN 0.376 8.735 8.280 0.131 0.000 0.535 13 H N -0.701 118.409 119.070 0.067 0.000 2.352 13 H HA -0.398 4.084 4.556 -0.122 0.000 0.299 13 H C 2.078 177.445 175.328 0.066 0.000 1.097 13 H CA 2.036 58.084 56.048 -0.001 0.000 1.311 13 H CB 0.068 29.858 29.762 0.047 0.000 1.377 13 H HN -0.461 7.789 8.280 0.018 0.040 0.504 14 F N 0.155 120.184 119.950 0.131 0.000 2.102 14 F HA -0.388 4.187 4.527 0.081 0.000 0.298 14 F C 1.182 177.041 175.800 0.097 0.000 1.105 14 F CA 2.770 60.827 58.000 0.095 0.000 1.239 14 F CB -0.416 38.638 39.000 0.090 0.000 0.991 14 F HN -0.511 8.030 8.300 0.412 0.006 0.474 15 V N -0.469 119.489 119.914 0.073 0.000 2.233 15 V HA -0.674 3.398 4.120 -0.079 0.000 0.247 15 V C 2.021 178.101 176.094 -0.024 0.000 1.050 15 V CA 4.656 66.971 62.300 0.025 0.000 1.010 15 V CB -0.328 31.651 31.823 0.260 0.000 0.637 15 V HN -0.791 7.479 8.190 0.255 0.073 0.444 16 R N -1.723 118.707 120.500 -0.117 0.000 2.105 16 R HA -0.367 3.937 4.340 -0.060 0.000 0.239 16 R C 2.324 178.557 176.300 -0.111 0.000 1.135 16 R CA 3.399 59.415 56.100 -0.140 0.000 0.967 16 R CB -1.019 29.114 30.300 -0.278 0.000 0.861 16 R HN 0.040 8.185 8.270 -0.209 0.000 0.442 17 A N 0.029 122.784 122.820 -0.108 0.000 1.898 17 A HA -0.234 4.026 4.320 -0.101 0.000 0.216 17 A C 1.758 179.249 177.584 -0.155 0.000 1.181 17 A CA 2.799 54.773 52.037 -0.105 0.000 0.620 17 A CB -0.420 18.553 19.000 -0.044 0.000 0.819 17 A HN 0.063 8.151 8.150 -0.086 0.011 0.442 18 L N -0.532 120.559 121.223 -0.220 0.000 2.012 18 L HA -0.301 3.899 4.340 -0.233 0.000 0.210 18 L C 1.748 178.445 176.870 -0.288 0.000 1.073 18 L CA 2.838 57.541 54.840 -0.228 0.000 0.748 18 L CB -0.224 41.692 42.059 -0.239 0.000 0.891 18 L HN -0.003 7.896 8.230 -0.252 0.179 0.431 19 V N -1.650 118.141 119.914 -0.205 0.000 2.343 19 V HA -0.482 3.152 4.120 -0.810 0.000 0.247 19 V C 2.741 178.634 176.094 -0.335 0.000 1.051 19 V CA 4.070 66.166 62.300 -0.339 0.000 1.036 19 V CB -1.072 30.730 31.823 -0.037 0.000 0.654 19 V HN -0.103 8.043 8.190 -0.073 0.000 0.451 20 R N -0.734 119.640 120.500 -0.210 0.000 2.080 20 R HA -0.326 3.925 4.340 -0.149 0.000 0.236 20 R C 2.847 179.029 176.300 -0.197 0.000 1.137 20 R CA 3.238 59.236 56.100 -0.170 0.000 0.943 20 R CB -0.071 30.156 30.300 -0.122 0.000 0.846 20 R HN -0.345 7.755 8.270 -0.168 0.069 0.431 21 V N -1.422 118.366 119.914 -0.211 0.000 2.302 21 V HA -0.286 3.745 4.120 -0.149 0.000 0.243 21 V C 1.718 177.654 176.094 -0.263 0.000 1.036 21 V CA 2.786 64.972 62.300 -0.190 0.000 1.020 21 V CB 0.289 32.029 31.823 -0.139 0.000 0.657 21 V HN -0.248 7.818 8.190 -0.207 0.000 0.453 22 C N -2.039 117.014 119.300 -0.411 0.000 2.446 22 C HA -0.136 4.114 4.460 -0.351 0.000 0.277 22 C C 0.597 175.236 174.990 -0.586 0.000 1.275 22 C CA 1.286 59.969 59.018 -0.558 0.000 1.727 22 C CB -0.035 27.136 27.740 -0.948 0.000 2.010 22 C HN -0.109 7.862 8.230 -0.432 0.000 0.486 23 G N -1.874 106.543 108.800 -0.638 0.000 2.350 23 G HA2 -0.091 3.701 3.960 -0.281 0.000 0.274 23 G HA3 -0.091 3.653 3.960 -0.360 0.000 0.274 23 G C -0.815 173.866 174.900 -0.366 0.000 1.621 23 G CA -0.462 44.389 45.100 -0.414 0.000 0.935 23 G HN -0.621 7.241 8.290 -0.713 0.000 0.694 24 G N 1.186 109.871 108.800 -0.193 0.000 2.453 24 G HA2 -0.176 3.736 3.960 -0.080 0.000 0.215 24 G HA3 -0.176 3.748 3.960 -0.061 0.000 0.215 24 G C -0.837 174.061 174.900 -0.003 0.000 1.201 24 G CA 1.657 46.707 45.100 -0.084 0.000 0.784 24 G HN 0.617 8.806 8.290 -0.169 0.000 0.545 25 P HA 0.192 4.639 4.420 0.046 0.000 0.232 25 P C -1.317 176.023 177.300 0.066 0.000 1.738 25 P CA 0.005 63.123 63.100 0.030 0.000 0.948 25 P CB -0.962 30.743 31.700 0.009 0.000 1.943 26 R N -2.902 117.685 120.500 0.145 0.000 2.357 26 R HA 0.114 4.571 4.340 0.195 0.000 0.094 26 R C 0.081 176.704 176.300 0.538 0.000 0.858 26 R CA 0.137 56.401 56.100 0.274 0.000 2.620 26 R CB 1.203 31.647 30.300 0.240 0.000 1.431 26 R HN 0.339 8.617 8.270 0.160 0.088 0.514 27 W N 2.860 124.151 121.300 -0.015 0.000 1.435 27 W HA 0.155 5.057 4.660 -0.017 -0.252 0.471 27 W C 0.030 176.544 176.519 -0.007 0.000 0.590 27 W CA -0.408 56.927 57.345 -0.016 0.000 2.419 27 W CB -1.196 28.249 29.460 -0.025 0.000 1.251 27 W HN -0.374 8.086 8.180 0.466 0.000 0.338 28 S N 0.119 115.902 115.700 0.137 0.000 2.679 28 S HA -0.005 4.505 4.470 0.068 0.000 0.233 28 S C 0.483 175.065 174.600 -0.029 0.000 0.951 28 S CA 1.311 59.542 58.200 0.053 0.000 0.973 28 S CB 0.230 63.463 63.200 0.056 0.000 0.778 28 S HN 0.086 8.434 8.310 0.167 0.062 0.477 29 T N -1.594 112.891 114.554 -0.115 0.000 3.426 29 T HA -0.030 4.259 4.350 -0.102 0.000 0.276 29 T C -0.840 173.693 174.700 -0.280 0.000 0.846 29 T CA 1.205 63.210 62.100 -0.159 0.000 0.870 29 T CB -0.004 68.779 68.868 -0.142 0.000 1.198 29 T HN -0.419 7.621 8.240 -0.147 0.113 0.681 30 E N 1.964 121.828 120.200 -0.560 0.000 2.296 30 E HA 0.092 4.142 4.350 -0.500 0.000 0.196 30 E C -1.489 174.707 176.600 -0.674 0.000 1.143 30 E CA 0.142 56.055 56.400 -0.812 0.000 1.145 30 E CB -0.399 28.343 29.700 -1.597 0.000 1.215 30 E HN 0.348 8.335 8.360 -0.622 0.000 0.447 31 A N 0.000 122.653 122.820 -0.279 0.000 2.254 31 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 31 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 31 A CB 0.000 19.116 19.000 0.194 0.000 0.831 31 A HN 0.000 7.888 8.150 -0.229 0.125 0.486