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 3a0h_1_k DATA FIRST_RESID 5010 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFFALAFVV QAAVGF 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 5010 K HA 0.000 nan 4.320 nan 0.000 0.191 5010 K C 0.000 176.609 176.600 0.015 0.000 0.988 5010 K CA 0.000 56.300 56.287 0.021 0.000 0.838 5010 K CB 0.000 32.510 32.500 0.016 0.000 1.064 5011 L N 2.500 123.740 121.223 0.028 0.000 2.335 5011 L HA 0.654 4.995 4.340 0.001 0.000 0.268 5011 L C -1.969 174.946 176.870 0.075 0.000 1.016 5011 L CA -2.428 52.416 54.840 0.006 0.000 0.805 5011 L CB 0.729 42.764 42.059 -0.041 0.000 1.311 5011 L HN 0.419 nan 8.230 nan 0.000 0.456 5012 P HA -0.054 nan 4.420 nan 0.000 0.264 5012 P C 0.224 177.653 177.300 0.215 0.000 1.179 5012 P CA 0.147 63.362 63.100 0.191 0.000 0.763 5012 P CB 0.575 32.451 31.700 0.293 0.000 0.806 5013 E N 3.700 123.969 120.200 0.115 0.000 2.136 5013 E HA -0.289 4.061 4.350 0.001 0.000 0.208 5013 E C 1.735 178.371 176.600 0.059 0.000 1.035 5013 E CA 2.289 58.735 56.400 0.076 0.000 0.838 5013 E CB -0.765 28.959 29.700 0.040 0.000 0.748 5013 E HN 0.505 nan 8.360 nan 0.000 0.459 5014 A N -1.280 121.539 122.820 -0.001 0.000 2.216 5014 A HA -0.111 4.209 4.320 0.001 0.000 0.214 5014 A C 1.223 178.670 177.584 -0.229 0.000 1.160 5014 A CA 1.049 52.999 52.037 -0.145 0.000 0.725 5014 A CB -0.553 18.283 19.000 -0.273 0.000 0.784 5014 A HN 0.433 nan 8.150 nan 0.000 0.472 5015 Y N -1.574 118.745 120.300 0.032 0.000 2.449 5015 Y HA 0.340 4.891 4.550 0.001 0.000 0.254 5015 Y C 2.363 178.360 175.900 0.162 0.000 1.140 5015 Y CA -0.148 57.985 58.100 0.055 0.000 1.272 5015 Y CB -0.212 38.233 38.460 -0.024 0.000 1.114 5015 Y HN 0.295 nan 8.280 nan 0.000 0.525 5016 A N 1.282 124.241 122.820 0.232 0.000 1.984 5016 A HA -0.331 3.989 4.320 0.001 0.000 0.224 5016 A C 2.067 179.762 177.584 0.186 0.000 1.256 5016 A CA 2.745 54.882 52.037 0.167 0.000 0.679 5016 A CB -1.251 17.808 19.000 0.098 0.000 0.829 5016 A HN 0.566 nan 8.150 nan 0.000 0.483 5017 I N -2.532 118.176 120.570 0.231 0.000 2.248 5017 I HA -0.259 3.911 4.170 0.001 0.000 0.248 5017 I C 1.681 177.836 176.117 0.063 0.000 1.107 5017 I CA 1.459 62.843 61.300 0.140 0.000 1.373 5017 I CB -0.455 37.635 38.000 0.150 0.000 1.055 5017 I HN 0.306 nan 8.210 nan 0.000 0.418 5018 F N 0.522 120.520 119.950 0.080 0.000 2.727 5018 F HA 0.063 4.590 4.527 0.000 0.000 0.302 5018 F C 1.773 177.599 175.800 0.044 0.000 1.097 5018 F CA -0.179 57.862 58.000 0.068 0.000 1.330 5018 F CB -0.762 38.295 39.000 0.096 0.000 1.084 5018 F HN 0.037 nan 8.300 nan 0.000 0.578 5019 D N 1.529 122.041 120.400 0.187 0.000 2.172 5019 D HA -0.195 4.445 4.640 0.001 0.000 0.196 5019 D C -0.696 175.650 176.300 0.076 0.000 0.999 5019 D CA 1.740 55.804 54.000 0.108 0.000 0.856 5019 D CB -0.769 40.074 40.800 0.071 0.000 0.934 5019 D HN 0.108 nan 8.370 nan 0.000 0.453 5020 P HA -0.143 nan 4.420 nan 0.000 0.215 5020 P C 1.415 178.736 177.300 0.035 0.000 1.157 5020 P CA 0.892 64.005 63.100 0.021 0.000 0.874 5020 P CB 0.073 31.761 31.700 -0.020 0.000 0.790 5021 L N -1.134 120.131 121.223 0.069 0.000 2.068 5021 L HA -0.080 4.260 4.340 0.001 0.000 0.204 5021 L C 2.415 179.332 176.870 0.079 0.000 1.076 5021 L CA 1.570 56.462 54.840 0.086 0.000 0.753 5021 L CB -1.830 40.326 42.059 0.161 0.000 0.910 5021 L HN -0.116 nan 8.230 nan 0.000 0.439 5022 V N 0.278 120.252 119.914 0.099 0.000 2.363 5022 V HA -0.350 3.770 4.120 0.001 0.000 0.254 5022 V C 2.149 178.261 176.094 0.029 0.000 1.074 5022 V CA 2.056 64.387 62.300 0.051 0.000 1.069 5022 V CB -0.904 30.944 31.823 0.041 0.000 0.659 5022 V HN 0.373 nan 8.190 nan 0.000 0.455 5023 D N -0.119 120.302 120.400 0.034 0.000 2.104 5023 D HA -0.144 4.496 4.640 0.001 0.000 0.194 5023 D C 2.000 178.308 176.300 0.013 0.000 0.994 5023 D CA 1.717 55.728 54.000 0.019 0.000 0.830 5023 D CB -0.109 40.702 40.800 0.019 0.000 0.959 5023 D HN 0.367 nan 8.370 nan 0.000 0.452 5024 V N 0.335 120.260 119.914 0.018 0.000 2.535 5024 V HA -0.101 4.020 4.120 0.001 0.000 0.246 5024 V C 2.324 178.424 176.094 0.010 0.000 1.045 5024 V CA 0.558 62.866 62.300 0.013 0.000 1.058 5024 V CB -0.592 31.241 31.823 0.016 0.000 0.689 5024 V HN 0.256 nan 8.190 nan 0.000 0.461 5025 L N 0.997 122.229 121.223 0.015 0.000 2.166 5025 L HA -0.258 4.082 4.340 0.001 0.000 0.228 5025 L C 0.303 177.166 176.870 -0.010 0.000 1.101 5025 L CA 2.387 57.231 54.840 0.005 0.000 0.821 5025 L CB -2.500 39.561 42.059 0.002 0.000 0.908 5025 L HN 0.399 nan 8.230 nan 0.000 0.447 5026 P HA -0.077 nan 4.420 nan 0.000 0.223 5026 P C 1.772 179.058 177.300 -0.023 0.000 1.151 5026 P CA 1.136 64.222 63.100 -0.023 0.000 0.787 5026 P CB -0.001 31.687 31.700 -0.021 0.000 0.788 5027 V N 0.778 120.684 119.914 -0.013 0.000 2.490 5027 V HA -0.227 3.893 4.120 0.001 0.000 0.250 5027 V C 2.703 178.793 176.094 -0.007 0.000 1.061 5027 V CA 1.247 63.540 62.300 -0.011 0.000 1.064 5027 V CB -1.210 30.611 31.823 -0.004 0.000 0.670 5027 V HN -0.014 nan 8.190 nan 0.000 0.461 5028 I N 0.203 120.771 120.570 -0.004 0.000 2.091 5028 I HA -0.217 3.953 4.170 0.001 0.000 0.240 5028 I C 0.436 176.535 176.117 -0.029 0.000 1.046 5028 I CA 2.268 63.572 61.300 0.007 0.000 1.306 5028 I CB -2.946 35.047 38.000 -0.011 0.000 1.018 5028 I HN 0.319 nan 8.210 nan 0.000 0.404 5029 P HA -0.206 nan 4.420 nan 0.000 0.219 5029 P C 2.243 179.520 177.300 -0.039 0.000 1.159 5029 P CA 1.844 64.842 63.100 -0.171 0.000 0.944 5029 P CB -0.108 31.525 31.700 -0.112 0.000 0.792 5030 V N -0.592 119.324 119.914 0.002 0.000 2.231 5030 V HA -0.298 3.822 4.120 0.001 0.000 0.250 5030 V C 2.498 178.639 176.094 0.079 0.000 1.058 5030 V CA 2.046 64.364 62.300 0.030 0.000 1.022 5030 V CB -1.459 30.352 31.823 -0.020 0.000 0.640 5030 V HN 0.104 nan 8.190 nan 0.000 0.445 5031 L N -1.661 119.610 121.223 0.080 0.000 2.151 5031 L HA -0.317 4.024 4.340 0.001 0.000 0.219 5031 L C 2.227 179.241 176.870 0.240 0.000 1.083 5031 L CA 1.995 56.907 54.840 0.121 0.000 0.782 5031 L CB -0.878 41.264 42.059 0.137 0.000 0.891 5031 L HN 0.303 nan 8.230 nan 0.000 0.439 5032 F N -0.598 119.380 119.950 0.047 0.000 1.980 5032 F HA -0.353 4.174 4.527 0.000 0.000 0.298 5032 F C 2.505 178.404 175.800 0.165 0.000 1.255 5032 F CA 1.325 59.379 58.000 0.089 0.000 1.179 5032 F CB -0.611 38.441 39.000 0.086 0.000 0.957 5032 F HN 0.000 nan 8.300 nan 0.000 0.507 5033 F N 1.398 121.466 119.950 0.197 0.000 2.076 5033 F HA -0.450 4.077 4.527 -0.000 0.000 0.285 5033 F C 2.042 177.808 175.800 -0.056 0.000 1.083 5033 F CA 1.396 59.422 58.000 0.042 0.000 1.294 5033 F CB -1.586 37.397 39.000 -0.028 0.000 0.947 5033 F HN 0.117 nan 8.300 nan 0.000 0.501 5034 A N 1.148 123.984 122.820 0.026 0.000 2.007 5034 A HA -0.291 4.030 4.320 0.001 0.000 0.214 5034 A C 2.188 179.828 177.584 0.093 0.000 1.302 5034 A CA 2.647 54.587 52.037 -0.162 0.000 0.770 5034 A CB -1.764 17.165 19.000 -0.119 0.000 0.831 5034 A HN 0.643 nan 8.150 nan 0.000 0.491 5035 L N -0.527 120.745 121.223 0.081 0.000 2.058 5035 L HA -0.324 4.017 4.340 0.001 0.000 0.226 5035 L C 2.758 179.716 176.870 0.146 0.000 1.089 5035 L CA 3.121 58.005 54.840 0.072 0.000 0.799 5035 L CB -1.028 41.018 42.059 -0.021 0.000 0.900 5035 L HN 0.617 nan 8.230 nan 0.000 0.442 5036 A N -1.564 121.363 122.820 0.178 0.000 2.023 5036 A HA -0.326 3.994 4.320 0.001 0.000 0.223 5036 A C 2.218 180.042 177.584 0.399 0.000 1.180 5036 A CA 2.523 54.701 52.037 0.235 0.000 0.659 5036 A CB -1.220 17.943 19.000 0.272 0.000 0.817 5036 A HN 0.605 nan 8.150 nan 0.000 0.466 5037 F N -0.370 119.694 119.950 0.190 0.000 2.074 5037 F HA -0.132 4.395 4.527 -0.000 0.000 0.290 5037 F C 2.458 178.304 175.800 0.076 0.000 1.118 5037 F CA 0.938 59.049 58.000 0.185 0.000 1.199 5037 F CB -0.323 38.819 39.000 0.237 0.000 1.012 5037 F HN 0.085 nan 8.300 nan 0.000 0.472 5038 V N -0.206 119.859 119.914 0.251 0.000 2.311 5038 V HA -0.368 3.752 4.120 0.001 0.000 0.256 5038 V C 2.052 178.159 176.094 0.022 0.000 1.077 5038 V CA 1.760 64.118 62.300 0.097 0.000 1.067 5038 V CB -1.615 30.247 31.823 0.065 0.000 0.659 5038 V HN 0.227 nan 8.190 nan 0.000 0.451 5039 V N -0.708 119.227 119.914 0.034 0.000 2.220 5039 V HA -0.268 3.853 4.120 0.001 0.000 0.246 5039 V C 2.592 178.648 176.094 -0.064 0.000 1.049 5039 V CA 2.228 64.520 62.300 -0.012 0.000 1.003 5039 V CB -0.808 31.017 31.823 0.002 0.000 0.634 5039 V HN 0.483 nan 8.190 nan 0.000 0.444 5040 Q N -0.623 119.150 119.800 -0.046 0.000 2.522 5040 Q HA -0.150 4.191 4.340 0.001 0.000 0.216 5040 Q C 2.052 177.763 176.000 -0.482 0.000 0.986 5040 Q CA 1.513 57.238 55.803 -0.130 0.000 0.901 5040 Q CB -0.431 28.314 28.738 0.012 0.000 0.954 5040 Q HN 0.722 nan 8.270 nan 0.000 0.502 5041 A N -0.470 122.107 122.820 -0.406 0.000 1.973 5041 A HA 0.244 4.564 4.320 0.001 0.000 0.210 5041 A C 2.168 179.529 177.584 -0.373 0.000 1.200 5041 A CA 0.888 52.586 52.037 -0.565 0.000 0.707 5041 A CB -0.203 18.638 19.000 -0.264 0.000 0.862 5041 A HN 0.299 nan 8.150 nan 0.000 0.461 5042 A N -0.256 122.434 122.820 -0.217 0.000 1.969 5042 A HA 0.080 4.400 4.320 0.001 0.000 0.218 5042 A C 1.455 178.946 177.584 -0.155 0.000 1.169 5042 A CA 1.578 53.528 52.037 -0.146 0.000 0.635 5042 A CB -0.555 18.391 19.000 -0.089 0.000 0.810 5042 A HN 0.453 nan 8.150 nan 0.000 0.445 5043 V N 0.405 120.212 119.914 -0.180 0.000 3.350 5043 V HA 0.265 4.385 4.120 0.001 0.000 0.354 5043 V C 1.647 177.633 176.094 -0.179 0.000 1.257 5043 V CA 0.305 62.521 62.300 -0.140 0.000 1.323 5043 V CB -1.351 30.417 31.823 -0.091 0.000 1.201 5043 V HN 0.769 nan 8.190 nan 0.000 0.447 5044 G N 0.972 109.617 108.800 -0.260 0.000 2.453 5044 G HA2 -0.349 3.611 3.960 0.001 0.000 0.313 5044 G HA3 -0.349 3.611 3.960 0.001 0.000 0.313 5044 G C 0.287 175.123 174.900 -0.108 0.000 0.948 5044 G CA 0.805 45.758 45.100 -0.244 0.000 0.846 5044 G HN 0.484 nan 8.290 nan 0.000 0.512 5045 F N 0.000 119.917 119.950 -0.055 0.000 2.286 5045 F HA 0.000 4.528 4.527 0.002 0.000 0.279 5045 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 5045 F CB 0.000 38.955 39.000 -0.074 0.000 1.145 5045 F HN 0.000 nan 8.300 nan 0.000 0.574