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 3a0b_1_x DATA FIRST_RESID 5011 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQID 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 5011 T HA 0.000 nan 4.350 nan 0.000 0.228 5011 T C 0.000 174.698 174.700 -0.004 0.000 1.109 5011 T CA 0.000 62.103 62.100 0.006 0.000 1.349 5011 T CB 0.000 68.882 68.868 0.024 0.000 0.612 5012 I N 0.318 120.881 120.570 -0.012 0.000 6.631 5012 I HA -0.157 4.013 4.170 0.000 0.000 0.126 5012 I C -0.255 175.840 176.117 -0.038 0.000 1.826 5012 I CA 0.768 62.055 61.300 -0.022 0.000 2.046 5012 I CB -1.477 36.524 38.000 0.002 0.000 3.516 5012 I HN 0.853 nan 8.210 nan 0.000 0.172 5013 T N 5.661 120.177 114.554 -0.063 0.000 2.909 5013 T HA 0.463 4.813 4.350 0.000 0.000 0.286 5013 T C -1.088 173.572 174.700 -0.067 0.000 1.002 5013 T CA -0.500 61.565 62.100 -0.059 0.000 1.074 5013 T CB 1.658 70.489 68.868 -0.061 0.000 0.984 5013 T HN 0.355 nan 8.240 nan 0.000 0.495 5014 P HA -0.123 nan 4.420 nan 0.000 0.217 5014 P C 1.211 178.486 177.300 -0.042 0.000 1.148 5014 P CA 1.175 64.253 63.100 -0.037 0.000 0.828 5014 P CB 0.124 31.810 31.700 -0.025 0.000 0.783 5015 S N -1.287 114.384 115.700 -0.049 0.000 2.503 5015 S HA 0.041 4.511 4.470 0.000 0.000 0.217 5015 S C 1.949 176.516 174.600 -0.054 0.000 0.999 5015 S CA -0.272 57.904 58.200 -0.039 0.000 0.914 5015 S CB -1.069 62.105 63.200 -0.044 0.000 0.782 5015 S HN -0.011 nan 8.310 nan 0.000 0.520 5016 L N 2.350 123.502 121.223 -0.119 0.000 2.027 5016 L HA 0.024 4.364 4.340 0.000 0.000 0.206 5016 L C 2.457 179.062 176.870 -0.442 0.000 1.074 5016 L CA 2.186 56.884 54.840 -0.237 0.000 0.745 5016 L CB -0.803 41.096 42.059 -0.266 0.000 0.898 5016 L HN 0.439 nan 8.230 nan 0.000 0.433 5017 K N -0.402 119.812 120.400 -0.310 0.000 2.097 5017 K HA -0.124 4.196 4.320 0.000 0.000 0.205 5017 K C 1.889 178.447 176.600 -0.071 0.000 1.050 5017 K CA 1.429 57.588 56.287 -0.213 0.000 0.938 5017 K CB -0.383 32.072 32.500 -0.076 0.000 0.718 5017 K HN 0.382 nan 8.250 nan 0.000 0.442 5018 G N 0.479 109.260 108.800 -0.032 0.000 2.448 5018 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 5018 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 5018 G C 1.230 176.194 174.900 0.107 0.000 1.127 5018 G CA 0.472 45.591 45.100 0.032 0.000 0.766 5018 G HN 0.412 nan 8.290 nan 0.000 0.552 5019 F N 0.770 120.666 119.950 -0.090 0.000 2.187 5019 F HA 0.226 4.753 4.527 0.000 0.000 0.295 5019 F C 2.072 177.953 175.800 0.135 0.000 1.091 5019 F CA -0.160 57.826 58.000 -0.023 0.000 1.308 5019 F CB -0.269 38.682 39.000 -0.081 0.000 1.030 5019 F HN 0.083 nan 8.300 nan 0.000 0.487 5020 F N 0.796 120.634 119.950 -0.188 0.000 2.113 5020 F HA -0.137 4.390 4.527 0.000 0.000 0.297 5020 F C 2.591 178.274 175.800 -0.195 0.000 1.103 5020 F CA 0.869 58.690 58.000 -0.299 0.000 1.248 5020 F CB -1.515 37.399 39.000 -0.144 0.000 0.999 5020 F HN -0.045 nan 8.300 nan 0.000 0.475 5021 I N -0.068 120.573 120.570 0.119 0.000 2.236 5021 I HA -0.312 3.858 4.170 0.000 0.000 0.249 5021 I C 2.616 178.745 176.117 0.020 0.000 1.102 5021 I CA 1.627 62.960 61.300 0.056 0.000 1.365 5021 I CB -1.030 37.001 38.000 0.051 0.000 1.051 5021 I HN 0.191 nan 8.210 nan 0.000 0.420 5022 G N 0.521 109.336 108.800 0.024 0.000 2.404 5022 G HA2 -0.199 3.762 3.960 0.000 0.000 0.215 5022 G HA3 -0.199 3.762 3.960 0.000 0.000 0.215 5022 G C 1.532 176.416 174.900 -0.027 0.000 1.174 5022 G CA 0.206 45.320 45.100 0.023 0.000 0.780 5022 G HN 0.138 nan 8.290 nan 0.000 0.537 5023 L N 0.884 122.041 121.223 -0.109 0.000 1.990 5023 L HA -0.112 4.228 4.340 0.000 0.000 0.213 5023 L C 2.855 179.667 176.870 -0.098 0.000 1.072 5023 L CA 1.954 56.706 54.840 -0.147 0.000 0.755 5023 L CB -0.964 40.925 42.059 -0.284 0.000 0.889 5023 L HN 0.410 nan 8.230 nan 0.000 0.432 5024 L N -2.467 118.705 121.223 -0.086 0.000 2.017 5024 L HA -0.121 4.219 4.340 0.000 0.000 0.208 5024 L C 2.504 179.348 176.870 -0.043 0.000 1.073 5024 L CA 2.186 56.987 54.840 -0.065 0.000 0.745 5024 L CB -1.820 40.209 42.059 -0.050 0.000 0.894 5024 L HN 0.162 nan 8.230 nan 0.000 0.432 5025 S N 0.342 116.025 115.700 -0.028 0.000 2.369 5025 S HA -0.205 4.265 4.470 0.000 0.000 0.225 5025 S C 2.037 176.622 174.600 -0.024 0.000 1.043 5025 S CA 1.975 60.165 58.200 -0.017 0.000 1.074 5025 S CB -1.341 61.857 63.200 -0.004 0.000 0.962 5025 S HN 0.786 nan 8.310 nan 0.000 0.433 5026 G N 0.784 109.567 108.800 -0.029 0.000 2.459 5026 G HA2 -0.097 3.864 3.960 0.000 0.000 0.217 5026 G HA3 -0.097 3.864 3.960 0.000 0.000 0.217 5026 G C 1.724 176.592 174.900 -0.054 0.000 1.183 5026 G CA 1.229 46.307 45.100 -0.037 0.000 0.776 5026 G HN 0.746 nan 8.290 nan 0.000 0.552 5027 A N -0.013 122.771 122.820 -0.059 0.000 1.903 5027 A HA -0.065 4.256 4.320 0.000 0.000 0.219 5027 A C 2.611 180.166 177.584 -0.049 0.000 1.191 5027 A CA 2.068 54.067 52.037 -0.064 0.000 0.638 5027 A CB -1.003 17.959 19.000 -0.065 0.000 0.823 5027 A HN 0.412 nan 8.150 nan 0.000 0.451 5028 V N -0.732 119.160 119.914 -0.037 0.000 2.392 5028 V HA -0.206 3.914 4.120 0.000 0.000 0.249 5028 V C 2.456 178.538 176.094 -0.021 0.000 1.059 5028 V CA 2.201 64.488 62.300 -0.023 0.000 1.051 5028 V CB -0.074 31.739 31.823 -0.017 0.000 0.658 5028 V HN 0.438 nan 8.190 nan 0.000 0.455 5029 V N -1.037 118.859 119.914 -0.031 0.000 2.719 5029 V HA -0.069 4.051 4.120 0.000 0.000 0.252 5029 V C 2.045 178.108 176.094 -0.053 0.000 1.065 5029 V CA 1.520 63.801 62.300 -0.031 0.000 1.086 5029 V CB 0.214 32.017 31.823 -0.032 0.000 0.700 5029 V HN 0.453 nan 8.190 nan 0.000 0.467 5030 L N 0.069 121.241 121.223 -0.086 0.000 2.023 5030 L HA 0.051 4.391 4.340 0.000 0.000 0.205 5030 L C 2.541 179.374 176.870 -0.062 0.000 1.073 5030 L CA 2.137 56.880 54.840 -0.163 0.000 0.745 5030 L CB -1.406 40.531 42.059 -0.203 0.000 0.900 5030 L HN 0.448 nan 8.230 nan 0.000 0.435 5031 G N -0.089 108.705 108.800 -0.010 0.000 2.446 5031 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 5031 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 5031 G C 1.494 176.437 174.900 0.072 0.000 1.168 5031 G CA 0.465 45.595 45.100 0.050 0.000 0.771 5031 G HN 0.221 nan 8.290 nan 0.000 0.551 5032 L N 0.515 121.762 121.223 0.041 0.000 2.141 5032 L HA 0.032 4.372 4.340 0.000 0.000 0.209 5032 L C 3.026 179.936 176.870 0.067 0.000 1.094 5032 L CA 2.089 56.955 54.840 0.044 0.000 0.763 5032 L CB -0.968 41.105 42.059 0.023 0.000 0.908 5032 L HN 0.322 nan 8.230 nan 0.000 0.437 5033 T N -2.059 112.543 114.554 0.079 0.000 2.809 5033 T HA -0.134 4.216 4.350 0.000 0.000 0.260 5033 T C 1.845 176.687 174.700 0.237 0.000 1.039 5033 T CA 0.772 62.942 62.100 0.117 0.000 1.141 5033 T CB -0.159 68.759 68.868 0.084 0.000 0.869 5033 T HN 0.080 nan 8.240 nan 0.000 0.437 5034 F N 1.892 121.840 119.950 -0.003 0.000 2.113 5034 F HA 0.264 4.791 4.527 0.000 0.000 0.297 5034 F C 2.730 178.528 175.800 -0.004 0.000 1.103 5034 F CA 0.483 58.481 58.000 -0.004 0.000 1.248 5034 F CB -1.230 37.767 39.000 -0.005 0.000 0.999 5034 F HN 0.267 nan 8.300 nan 0.000 0.475 5035 A N -0.959 121.956 122.820 0.159 0.000 2.067 5035 A HA -0.065 4.255 4.320 0.000 0.000 0.219 5035 A C 2.323 179.927 177.584 0.033 0.000 1.158 5035 A CA 1.491 53.566 52.037 0.063 0.000 0.661 5035 A CB -0.940 18.094 19.000 0.057 0.000 0.801 5035 A HN 0.191 nan 8.150 nan 0.000 0.452 5036 V N -0.374 119.571 119.914 0.052 0.000 3.052 5036 V HA -0.046 4.075 4.120 0.000 0.000 0.254 5036 V C 2.238 178.344 176.094 0.020 0.000 1.100 5036 V CA 0.743 63.062 62.300 0.033 0.000 1.112 5036 V CB -0.072 31.776 31.823 0.042 0.000 0.738 5036 V HN 0.457 nan 8.190 nan 0.000 0.469 5037 L N 0.223 121.458 121.223 0.020 0.000 2.095 5037 L HA -0.003 4.337 4.340 0.000 0.000 0.204 5037 L C 2.210 179.046 176.870 -0.056 0.000 1.080 5037 L CA 2.067 56.899 54.840 -0.014 0.000 0.759 5037 L CB -0.803 41.238 42.059 -0.029 0.000 0.914 5037 L HN 0.362 nan 8.230 nan 0.000 0.439 5038 I N -1.583 118.936 120.570 -0.084 0.000 3.291 5038 I HA 0.018 4.188 4.170 0.000 0.000 0.279 5038 I C 2.426 178.515 176.117 -0.048 0.000 1.294 5038 I CA 0.898 62.147 61.300 -0.086 0.000 1.428 5038 I CB -1.231 36.703 38.000 -0.110 0.000 1.070 5038 I HN 0.021 nan 8.210 nan 0.000 0.478 5039 A N 1.054 123.857 122.820 -0.029 0.000 1.930 5039 A HA 0.108 4.428 4.320 0.000 0.000 0.215 5039 A C 2.324 179.898 177.584 -0.017 0.000 1.176 5039 A CA 1.191 53.217 52.037 -0.018 0.000 0.632 5039 A CB -0.520 18.475 19.000 -0.007 0.000 0.819 5039 A HN 0.424 nan 8.150 nan 0.000 0.445 5040 I N -0.666 119.894 120.570 -0.017 0.000 2.852 5040 I HA -0.105 4.065 4.170 0.000 0.000 0.264 5040 I C 2.331 178.436 176.117 -0.020 0.000 1.179 5040 I CA 0.579 61.871 61.300 -0.014 0.000 1.480 5040 I CB -0.185 37.810 38.000 -0.008 0.000 1.111 5040 I HN 0.229 nan 8.210 nan 0.000 0.441 5041 S N 0.533 116.214 115.700 -0.031 0.000 2.392 5041 S HA -0.282 4.188 4.470 0.000 0.000 0.225 5041 S C 1.274 175.856 174.600 -0.030 0.000 1.041 5041 S CA 1.587 59.764 58.200 -0.038 0.000 1.100 5041 S CB -0.335 62.830 63.200 -0.060 0.000 1.029 5041 S HN 0.327 nan 8.310 nan 0.000 0.424 5042 Q N 0.588 120.370 119.800 -0.031 0.000 2.673 5042 Q HA 0.514 4.854 4.340 0.000 0.000 0.224 5042 Q C -0.543 175.446 176.000 -0.018 0.000 1.226 5042 Q CA 0.229 56.018 55.803 -0.024 0.000 1.019 5042 Q CB -0.331 28.391 28.738 -0.026 0.000 1.312 5042 Q HN 0.504 nan 8.270 nan 0.000 0.566 5043 I N 2.379 122.940 120.570 -0.015 0.000 3.573 5043 I HA 0.134 4.304 4.170 0.000 0.000 0.333 5043 I C -1.341 174.771 176.117 -0.010 0.000 1.348 5043 I CA -0.060 61.233 61.300 -0.011 0.000 0.942 5043 I CB 0.459 38.453 38.000 -0.010 0.000 2.102 5043 I HN 0.552 nan 8.210 nan 0.000 0.736 5044 D N 0.000 120.394 120.400 -0.011 0.000 6.856 5044 D HA 0.000 4.640 4.640 0.000 0.000 0.175 5044 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 5044 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 5044 D HN 0.000 nan 8.370 nan 0.000 0.683