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_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 0.000 174.683 174.700 -0.028 0.000 1.109 5011 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 5011 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 5012 I N 1.078 121.617 120.570 -0.052 0.000 6.028 5012 I HA -0.202 3.968 4.170 0.000 0.000 0.126 5012 I C -0.004 176.079 176.117 -0.057 0.000 1.818 5012 I CA 1.163 62.427 61.300 -0.061 0.000 2.061 5012 I CB -2.624 35.371 38.000 -0.007 0.000 3.422 5012 I HN 0.540 nan 8.210 nan 0.000 0.176 5013 T N 1.598 116.115 114.554 -0.062 0.000 2.946 5013 T HA 0.122 4.472 4.350 0.000 0.000 0.312 5013 T C -0.900 173.773 174.700 -0.046 0.000 1.066 5013 T CA -0.061 62.011 62.100 -0.046 0.000 1.138 5013 T CB 0.363 69.203 68.868 -0.046 0.000 1.014 5013 T HN 0.252 nan 8.240 nan 0.000 0.544 5014 P HA -0.256 nan 4.420 nan 0.000 0.219 5014 P C 1.870 179.156 177.300 -0.023 0.000 1.151 5014 P CA 1.583 64.670 63.100 -0.021 0.000 0.850 5014 P CB -0.010 31.683 31.700 -0.012 0.000 0.784 5015 S N -1.072 114.612 115.700 -0.026 0.000 2.357 5015 S HA -0.146 4.324 4.470 0.000 0.000 0.221 5015 S C 1.925 176.508 174.600 -0.028 0.000 1.031 5015 S CA 1.039 59.228 58.200 -0.018 0.000 0.982 5015 S CB -1.407 61.781 63.200 -0.019 0.000 0.853 5015 S HN 0.119 nan 8.310 nan 0.000 0.458 5016 L N 1.646 122.822 121.223 -0.078 0.000 2.012 5016 L HA -0.123 4.218 4.340 0.000 0.000 0.210 5016 L C 2.700 179.430 176.870 -0.233 0.000 1.073 5016 L CA 2.317 57.060 54.840 -0.162 0.000 0.748 5016 L CB -0.622 41.298 42.059 -0.232 0.000 0.891 5016 L HN 0.470 nan 8.230 nan 0.000 0.431 5017 K N -0.288 120.008 120.400 -0.172 0.000 2.152 5017 K HA -0.156 4.164 4.320 0.000 0.000 0.206 5017 K C 1.891 178.476 176.600 -0.025 0.000 1.048 5017 K CA 1.427 57.654 56.287 -0.100 0.000 0.933 5017 K CB -0.477 32.007 32.500 -0.026 0.000 0.721 5017 K HN 0.511 nan 8.250 nan 0.000 0.447 5018 G N 0.783 109.574 108.800 -0.015 0.000 2.418 5018 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 5018 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 5018 G C 1.274 176.183 174.900 0.015 0.000 1.158 5018 G CA 0.669 45.776 45.100 0.011 0.000 0.771 5018 G HN 0.394 nan 8.290 nan 0.000 0.545 5019 F N 0.919 120.839 119.950 -0.049 0.000 2.060 5019 F HA 0.060 4.587 4.527 0.000 0.000 0.295 5019 F C 2.383 178.265 175.800 0.137 0.000 1.120 5019 F CA 0.765 58.766 58.000 0.001 0.000 1.205 5019 F CB -0.429 38.541 39.000 -0.049 0.000 0.986 5019 F HN 0.086 nan 8.300 nan 0.000 0.470 5020 F N 0.942 120.770 119.950 -0.203 0.000 2.063 5020 F HA -0.298 4.230 4.527 0.000 0.000 0.298 5020 F C 2.604 178.225 175.800 -0.298 0.000 1.109 5020 F CA 1.380 59.237 58.000 -0.238 0.000 1.212 5020 F CB -1.583 37.387 39.000 -0.050 0.000 0.973 5020 F HN 0.042 nan 8.300 nan 0.000 0.480 5021 I N -0.295 120.288 120.570 0.022 0.000 2.185 5021 I HA -0.329 3.841 4.170 0.000 0.000 0.246 5021 I C 2.675 178.709 176.117 -0.138 0.000 1.088 5021 I CA 1.719 62.992 61.300 -0.044 0.000 1.347 5021 I CB -1.091 36.895 38.000 -0.022 0.000 1.041 5021 I HN 0.207 nan 8.210 nan 0.000 0.415 5022 G N 0.635 109.288 108.800 -0.245 0.000 2.418 5022 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 5022 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 5022 G C 1.732 176.427 174.900 -0.341 0.000 1.158 5022 G CA 0.649 45.580 45.100 -0.281 0.000 0.771 5022 G HN 0.386 nan 8.290 nan 0.000 0.545 5023 L N -0.122 120.765 121.223 -0.560 0.000 1.989 5023 L HA -0.052 4.288 4.340 0.000 0.000 0.211 5023 L C 2.665 179.421 176.870 -0.189 0.000 1.071 5023 L CA 1.074 55.696 54.840 -0.363 0.000 0.749 5023 L CB -0.235 41.627 42.059 -0.328 0.000 0.890 5023 L HN 0.064 nan 8.230 nan 0.000 0.431 5024 L N 0.134 121.257 121.223 -0.167 0.000 2.043 5024 L HA -0.215 4.125 4.340 0.000 0.000 0.212 5024 L C 2.946 179.759 176.870 -0.095 0.000 1.075 5024 L CA 2.290 57.061 54.840 -0.115 0.000 0.752 5024 L CB -1.545 40.458 42.059 -0.093 0.000 0.891 5024 L HN 0.568 nan 8.230 nan 0.000 0.432 5025 S N -1.011 114.631 115.700 -0.097 0.000 2.382 5025 S HA -0.102 4.369 4.470 0.000 0.000 0.228 5025 S C 2.103 176.656 174.600 -0.079 0.000 1.027 5025 S CA 0.878 59.032 58.200 -0.076 0.000 0.991 5025 S CB -1.082 62.076 63.200 -0.069 0.000 0.823 5025 S HN 0.430 nan 8.310 nan 0.000 0.469 5026 G N 1.814 110.559 108.800 -0.092 0.000 2.421 5026 G HA2 0.029 3.989 3.960 0.000 0.000 0.216 5026 G HA3 0.029 3.989 3.960 0.000 0.000 0.216 5026 G C 1.665 176.511 174.900 -0.091 0.000 1.171 5026 G CA 0.852 45.903 45.100 -0.082 0.000 0.775 5026 G HN 0.740 nan 8.290 nan 0.000 0.543 5027 A N -0.054 122.711 122.820 -0.091 0.000 1.972 5027 A HA 0.114 4.434 4.320 0.000 0.000 0.219 5027 A C 2.589 180.118 177.584 -0.092 0.000 1.169 5027 A CA 1.715 53.697 52.037 -0.092 0.000 0.635 5027 A CB -0.518 18.434 19.000 -0.080 0.000 0.810 5027 A HN 0.255 nan 8.150 nan 0.000 0.446 5028 V N -0.164 119.703 119.914 -0.079 0.000 2.307 5028 V HA -0.221 3.899 4.120 0.000 0.000 0.245 5028 V C 2.595 178.647 176.094 -0.070 0.000 1.045 5028 V CA 2.100 64.360 62.300 -0.066 0.000 1.024 5028 V CB -0.595 31.195 31.823 -0.054 0.000 0.651 5028 V HN 0.423 nan 8.190 nan 0.000 0.449 5029 V N -0.507 119.361 119.914 -0.077 0.000 2.453 5029 V HA -0.194 3.926 4.120 0.000 0.000 0.247 5029 V C 2.217 178.239 176.094 -0.120 0.000 1.048 5029 V CA 1.578 63.831 62.300 -0.077 0.000 1.049 5029 V CB -0.676 31.107 31.823 -0.066 0.000 0.672 5029 V HN 0.403 nan 8.190 nan 0.000 0.457 5030 L N 0.864 121.980 121.223 -0.178 0.000 2.005 5030 L HA 0.017 4.358 4.340 0.000 0.000 0.207 5030 L C 2.795 179.459 176.870 -0.345 0.000 1.072 5030 L CA 1.827 56.464 54.840 -0.338 0.000 0.744 5030 L CB -1.317 40.519 42.059 -0.372 0.000 0.895 5030 L HN 0.426 nan 8.230 nan 0.000 0.433 5031 G N 0.199 108.877 108.800 -0.204 0.000 2.491 5031 G HA2 -0.251 3.710 3.960 0.000 0.000 0.218 5031 G HA3 -0.251 3.710 3.960 0.000 0.000 0.218 5031 G C 1.597 176.477 174.900 -0.033 0.000 1.180 5031 G CA 0.703 45.742 45.100 -0.101 0.000 0.774 5031 G HN 0.165 nan 8.290 nan 0.000 0.562 5032 L N 0.094 121.295 121.223 -0.037 0.000 2.012 5032 L HA -0.136 4.204 4.340 0.000 0.000 0.210 5032 L C 3.160 180.045 176.870 0.025 0.000 1.073 5032 L CA 2.007 56.844 54.840 -0.004 0.000 0.748 5032 L CB -1.011 41.040 42.059 -0.013 0.000 0.891 5032 L HN 0.258 nan 8.230 nan 0.000 0.431 5033 T N -0.485 114.072 114.554 0.004 0.000 2.684 5033 T HA -0.186 4.164 4.350 0.000 0.000 0.267 5033 T C 1.696 176.530 174.700 0.223 0.000 1.036 5033 T CA 1.366 63.505 62.100 0.064 0.000 1.148 5033 T CB -0.112 68.760 68.868 0.008 0.000 0.863 5033 T HN 0.067 nan 8.240 nan 0.000 0.436 5034 F N 1.426 121.374 119.950 -0.003 0.000 2.146 5034 F HA 0.163 4.690 4.527 0.000 0.000 0.298 5034 F C 2.637 178.435 175.800 -0.003 0.000 1.096 5034 F CA 0.205 58.203 58.000 -0.002 0.000 1.275 5034 F CB -1.502 37.497 39.000 -0.002 0.000 1.008 5034 F HN 0.165 nan 8.300 nan 0.000 0.480 5035 A N -0.190 122.751 122.820 0.202 0.000 1.865 5035 A HA -0.189 4.132 4.320 0.000 0.000 0.217 5035 A C 2.514 180.140 177.584 0.070 0.000 1.191 5035 A CA 2.048 54.147 52.037 0.103 0.000 0.623 5035 A CB -1.390 17.652 19.000 0.070 0.000 0.826 5035 A HN 0.191 nan 8.150 nan 0.000 0.444 5036 V N -0.169 119.787 119.914 0.070 0.000 2.407 5036 V HA -0.200 3.920 4.120 0.000 0.000 0.248 5036 V C 2.405 178.525 176.094 0.043 0.000 1.055 5036 V CA 1.942 64.271 62.300 0.047 0.000 1.049 5036 V CB -0.337 31.512 31.823 0.043 0.000 0.662 5036 V HN 0.595 nan 8.190 nan 0.000 0.455 5037 L N -0.546 120.716 121.223 0.064 0.000 2.056 5037 L HA -0.136 4.204 4.340 0.000 0.000 0.207 5037 L C 2.334 179.199 176.870 -0.007 0.000 1.078 5037 L CA 1.454 56.314 54.840 0.035 0.000 0.749 5037 L CB -0.304 41.788 42.059 0.055 0.000 0.901 5037 L HN 0.313 nan 8.230 nan 0.000 0.433 5038 I N -0.336 120.228 120.570 -0.010 0.000 2.439 5038 I HA -0.167 4.004 4.170 0.000 0.000 0.251 5038 I C 2.794 178.904 176.117 -0.013 0.000 1.139 5038 I CA 1.224 62.505 61.300 -0.031 0.000 1.438 5038 I CB -1.892 36.093 38.000 -0.026 0.000 1.085 5038 I HN 0.137 nan 8.210 nan 0.000 0.427 5039 A N 2.038 124.860 122.820 0.003 0.000 1.845 5039 A HA -0.153 4.167 4.320 0.000 0.000 0.215 5039 A C 2.365 179.949 177.584 0.000 0.000 1.195 5039 A CA 1.607 53.646 52.037 0.005 0.000 0.616 5039 A CB -0.907 18.101 19.000 0.012 0.000 0.832 5039 A HN 0.362 nan 8.150 nan 0.000 0.443 5040 I N 0.288 120.859 120.570 0.003 0.000 2.394 5040 I HA -0.198 3.972 4.170 0.000 0.000 0.251 5040 I C 2.789 178.902 176.117 -0.006 0.000 1.136 5040 I CA 1.458 62.758 61.300 0.000 0.000 1.425 5040 I CB -0.262 37.741 38.000 0.004 0.000 1.079 5040 I HN 0.512 nan 8.210 nan 0.000 0.425 5041 S N 0.540 116.233 115.700 -0.012 0.000 2.402 5041 S HA -0.264 4.206 4.470 0.000 0.000 0.229 5041 S C 2.030 176.620 174.600 -0.017 0.000 1.021 5041 S CA 1.385 59.573 58.200 -0.019 0.000 0.974 5041 S CB -0.186 62.994 63.200 -0.033 0.000 0.800 5041 S HN 0.452 nan 8.310 nan 0.000 0.484 5042 Q N -0.027 119.764 119.800 -0.015 0.000 2.230 5042 Q HA 0.175 4.516 4.340 0.000 0.000 0.202 5042 Q C 0.209 176.204 176.000 -0.008 0.000 0.963 5042 Q CA 0.883 56.678 55.803 -0.012 0.000 0.866 5042 Q CB -0.138 28.595 28.738 -0.010 0.000 0.931 5042 Q HN 0.557 nan 8.270 nan 0.000 0.452 5043 I N 1.957 122.523 120.570 -0.006 0.000 2.571 5043 I HA 0.171 4.341 4.170 0.000 0.000 0.282 5043 I C -0.552 175.562 176.117 -0.005 0.000 1.085 5043 I CA 0.331 61.628 61.300 -0.004 0.000 1.677 5043 I CB -0.342 37.657 38.000 -0.002 0.000 1.460 5043 I HN 0.127 nan 8.210 nan 0.000 0.693 5044 D N 0.000 120.396 120.400 -0.007 0.000 6.856 5044 D HA 0.000 4.640 4.640 0.000 0.000 0.175 5044 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 5044 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 5044 D HN 0.000 nan 8.370 nan 0.000 0.683