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_f DATA FIRST_RESID 5011 DATA SEQUENCE VSYPIFTVRW VAVHTLAVPT IFFLGAIAAM QFIQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5011 V C 0.000 175.850 176.094 -0.407 0.000 1.182 5011 V CA 0.000 62.090 62.300 -0.350 0.000 1.235 5011 V CB 0.000 31.608 31.823 -0.359 0.000 1.184 5012 S N -0.031 115.408 115.700 -0.436 0.000 2.279 5012 S HA 0.590 5.059 4.470 -0.002 0.000 0.176 5012 S C -1.481 173.022 174.600 -0.162 0.000 1.554 5012 S CA -0.299 57.744 58.200 -0.261 0.000 1.242 5012 S CB -0.126 63.002 63.200 -0.119 0.000 1.163 5012 S HN 0.485 nan 8.310 nan 0.000 0.449 5013 Y N 3.151 123.451 120.300 -0.001 0.000 2.365 5013 Y HA 0.356 4.905 4.550 -0.002 0.000 0.340 5013 Y C -1.277 174.620 175.900 -0.005 0.000 1.016 5013 Y CA -2.088 56.014 58.100 0.002 0.000 1.196 5013 Y CB 0.177 38.644 38.460 0.011 0.000 1.167 5013 Y HN 0.478 nan 8.280 nan 0.000 0.509 5014 P HA -0.128 nan 4.420 nan 0.000 0.272 5014 P C 0.779 178.103 177.300 0.040 0.000 1.225 5014 P CA 0.287 63.427 63.100 0.066 0.000 0.800 5014 P CB 0.681 32.418 31.700 0.062 0.000 0.894 5015 I N -4.136 116.432 120.570 -0.003 0.000 3.645 5015 I HA 0.205 4.374 4.170 -0.002 0.000 0.300 5015 I C 0.266 176.196 176.117 -0.310 0.000 1.260 5015 I CA 0.473 61.709 61.300 -0.107 0.000 1.365 5015 I CB -0.057 37.897 38.000 -0.078 0.000 1.077 5015 I HN -0.046 nan 8.210 nan 0.000 0.439 5016 F N 4.104 123.791 119.950 -0.438 0.000 2.395 5016 F HA 0.355 4.881 4.527 -0.002 0.000 0.347 5016 F C 0.566 176.298 175.800 -0.112 0.000 1.157 5016 F CA -1.115 56.611 58.000 -0.457 0.000 1.272 5016 F CB -0.055 38.743 39.000 -0.337 0.000 1.607 5016 F HN 0.003 nan 8.300 nan 0.000 0.571 5017 T N -1.916 112.682 114.554 0.074 0.000 2.928 5017 T HA 0.386 4.734 4.350 -0.002 0.000 0.284 5017 T C 1.475 176.299 174.700 0.208 0.000 1.008 5017 T CA -0.808 61.381 62.100 0.149 0.000 1.057 5017 T CB 1.924 70.871 68.868 0.132 0.000 1.018 5017 T HN 0.080 nan 8.240 nan 0.000 0.493 5018 V N 1.792 121.786 119.914 0.133 0.000 2.215 5018 V HA -0.278 3.841 4.120 -0.002 0.000 0.249 5018 V C 2.987 179.145 176.094 0.107 0.000 1.054 5018 V CA 2.252 64.615 62.300 0.105 0.000 1.012 5018 V CB -1.011 30.848 31.823 0.061 0.000 0.639 5018 V HN 1.012 nan 8.190 nan 0.000 0.448 5019 R N -0.839 119.715 120.500 0.091 0.000 2.165 5019 R HA -0.312 4.026 4.340 -0.002 0.000 0.254 5019 R C 2.150 178.511 176.300 0.102 0.000 1.153 5019 R CA 2.979 59.126 56.100 0.078 0.000 0.971 5019 R CB -0.810 29.537 30.300 0.078 0.000 0.878 5019 R HN 0.712 nan 8.270 nan 0.000 0.449 5020 W N 1.035 122.308 121.300 -0.044 0.000 2.381 5020 W HA -0.149 4.509 4.660 -0.002 0.000 0.301 5020 W C 2.075 178.534 176.519 -0.101 0.000 1.205 5020 W CA 1.625 58.922 57.345 -0.079 0.000 1.285 5020 W CB -0.347 29.010 29.460 -0.172 0.000 1.133 5020 W HN -0.079 nan 8.180 nan 0.000 0.521 5021 V N 1.987 121.862 119.914 -0.065 0.000 2.278 5021 V HA -0.374 3.745 4.120 -0.002 0.000 0.251 5021 V C 2.499 178.365 176.094 -0.381 0.000 1.062 5021 V CA 2.307 64.396 62.300 -0.353 0.000 1.038 5021 V CB -2.154 29.664 31.823 -0.009 0.000 0.646 5021 V HN 0.381 nan 8.190 nan 0.000 0.447 5022 A N 0.412 123.114 122.820 -0.197 0.000 1.824 5022 A HA -0.163 4.155 4.320 -0.002 0.000 0.215 5022 A C 2.290 179.761 177.584 -0.188 0.000 1.209 5022 A CA 2.175 54.126 52.037 -0.144 0.000 0.614 5022 A CB -1.111 17.846 19.000 -0.073 0.000 0.852 5022 A HN 0.357 nan 8.150 nan 0.000 0.447 5023 V N -0.066 119.751 119.914 -0.163 0.000 2.571 5023 V HA -0.359 3.759 4.120 -0.002 0.000 0.264 5023 V C 2.255 178.216 176.094 -0.221 0.000 1.121 5023 V CA 2.754 64.970 62.300 -0.141 0.000 1.127 5023 V CB -1.420 30.363 31.823 -0.066 0.000 0.695 5023 V HN 0.713 nan 8.190 nan 0.000 0.477 5024 H N 0.328 119.067 119.070 -0.552 0.000 2.361 5024 H HA -0.025 4.530 4.556 -0.002 0.000 0.308 5024 H C 2.559 177.691 175.328 -0.328 0.000 1.053 5024 H CA 1.800 57.506 56.048 -0.571 0.000 1.377 5024 H CB -0.565 28.523 29.762 -1.123 0.000 1.434 5024 H HN 0.588 nan 8.280 nan 0.000 0.548 5025 T N -0.490 113.949 114.554 -0.192 0.000 2.792 5025 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 5025 T C 1.883 176.538 174.700 -0.075 0.000 1.059 5025 T CA 1.715 63.750 62.100 -0.108 0.000 1.136 5025 T CB -0.522 68.296 68.868 -0.084 0.000 0.846 5025 T HN 0.209 nan 8.240 nan 0.000 0.489 5026 L N 0.685 121.847 121.223 -0.102 0.000 2.116 5026 L HA 0.297 4.636 4.340 -0.002 0.000 0.200 5026 L C 3.395 180.221 176.870 -0.073 0.000 1.084 5026 L CA 0.909 55.709 54.840 -0.066 0.000 0.766 5026 L CB -1.068 40.948 42.059 -0.071 0.000 0.930 5026 L HN 0.317 nan 8.230 nan 0.000 0.453 5027 A N 0.083 122.811 122.820 -0.153 0.000 2.032 5027 A HA -0.131 4.188 4.320 -0.002 0.000 0.221 5027 A C 2.250 179.748 177.584 -0.144 0.000 1.165 5027 A CA 1.786 53.723 52.037 -0.168 0.000 0.645 5027 A CB -0.784 18.051 19.000 -0.275 0.000 0.807 5027 A HN 0.245 nan 8.150 nan 0.000 0.453 5028 V N -0.068 119.752 119.914 -0.157 0.000 2.273 5028 V HA -0.110 4.008 4.120 -0.002 0.000 0.242 5028 V C 0.032 176.163 176.094 0.061 0.000 1.035 5028 V CA 1.992 64.251 62.300 -0.068 0.000 1.013 5028 V CB -1.758 30.033 31.823 -0.054 0.000 0.652 5028 V HN 0.320 nan 8.190 nan 0.000 0.452 5029 P HA -0.138 nan 4.420 nan 0.000 0.213 5029 P C 1.852 179.330 177.300 0.296 0.000 1.170 5029 P CA 2.126 65.342 63.100 0.193 0.000 0.898 5029 P CB -0.329 31.529 31.700 0.264 0.000 0.787 5030 T N 0.256 114.965 114.554 0.259 0.000 2.602 5030 T HA -0.232 4.116 4.350 -0.002 0.000 0.264 5030 T C 1.658 176.476 174.700 0.197 0.000 1.085 5030 T CA 1.725 63.950 62.100 0.208 0.000 1.164 5030 T CB -1.060 67.852 68.868 0.073 0.000 0.860 5030 T HN -0.006 nan 8.240 nan 0.000 0.442 5031 I N 0.332 120.981 120.570 0.131 0.000 2.493 5031 I HA -0.053 4.116 4.170 -0.002 0.000 0.254 5031 I C 2.128 178.352 176.117 0.177 0.000 1.160 5031 I CA 0.929 62.298 61.300 0.115 0.000 1.445 5031 I CB -1.182 36.852 38.000 0.058 0.000 1.086 5031 I HN 0.207 nan 8.210 nan 0.000 0.433 5032 F N 1.909 121.837 119.950 -0.037 0.000 2.113 5032 F HA -0.165 4.361 4.527 -0.002 0.000 0.297 5032 F C 2.292 178.006 175.800 -0.144 0.000 1.103 5032 F CA 1.238 59.155 58.000 -0.137 0.000 1.248 5032 F CB -1.037 37.803 39.000 -0.266 0.000 0.999 5032 F HN -0.060 nan 8.300 nan 0.000 0.475 5033 F N -0.031 119.958 119.950 0.065 0.000 2.060 5033 F HA -0.208 4.318 4.527 -0.002 0.000 0.295 5033 F C 2.528 178.335 175.800 0.011 0.000 1.120 5033 F CA 0.854 58.807 58.000 -0.079 0.000 1.205 5033 F CB -0.783 38.145 39.000 -0.120 0.000 0.986 5033 F HN -0.142 nan 8.300 nan 0.000 0.470 5034 L N 0.156 121.517 121.223 0.230 0.000 2.089 5034 L HA -0.237 4.102 4.340 -0.002 0.000 0.213 5034 L C 2.498 179.443 176.870 0.125 0.000 1.079 5034 L CA 2.144 57.067 54.840 0.138 0.000 0.758 5034 L CB -1.949 40.172 42.059 0.103 0.000 0.891 5034 L HN 0.308 nan 8.230 nan 0.000 0.433 5035 G N -1.394 107.493 108.800 0.145 0.000 2.403 5035 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.216 5035 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.216 5035 G C 1.770 176.754 174.900 0.139 0.000 1.154 5035 G CA 0.716 45.894 45.100 0.131 0.000 0.784 5035 G HN 0.490 nan 8.290 nan 0.000 0.538 5036 A N 1.013 123.928 122.820 0.159 0.000 1.883 5036 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 5036 A C 2.386 180.035 177.584 0.108 0.000 1.186 5036 A CA 1.518 53.633 52.037 0.129 0.000 0.624 5036 A CB -0.411 18.631 19.000 0.070 0.000 0.822 5036 A HN 0.369 nan 8.150 nan 0.000 0.444 5037 I N -0.173 120.460 120.570 0.105 0.000 2.163 5037 I HA -0.233 3.936 4.170 -0.002 0.000 0.240 5037 I C 2.921 179.073 176.117 0.058 0.000 1.081 5037 I CA 1.126 62.468 61.300 0.069 0.000 1.353 5037 I CB -0.435 37.599 38.000 0.057 0.000 1.054 5037 I HN 0.308 nan 8.210 nan 0.000 0.407 5038 A N 0.749 123.616 122.820 0.079 0.000 2.032 5038 A HA -0.197 4.121 4.320 -0.002 0.000 0.221 5038 A C 2.483 180.174 177.584 0.178 0.000 1.165 5038 A CA 1.981 54.076 52.037 0.097 0.000 0.645 5038 A CB -0.814 18.257 19.000 0.118 0.000 0.807 5038 A HN 0.474 nan 8.150 nan 0.000 0.453 5039 A N -0.358 122.562 122.820 0.167 0.000 1.872 5039 A HA -0.054 4.264 4.320 -0.002 0.000 0.214 5039 A C 2.218 179.934 177.584 0.219 0.000 1.187 5039 A CA 1.601 53.765 52.037 0.212 0.000 0.614 5039 A CB -0.532 18.553 19.000 0.142 0.000 0.826 5039 A HN 0.527 nan 8.150 nan 0.000 0.442 5040 M N -0.699 118.968 119.600 0.111 0.000 2.149 5040 M HA -0.212 4.267 4.480 -0.002 0.000 0.261 5040 M C 1.866 178.160 176.300 -0.009 0.000 1.064 5040 M CA 1.196 56.533 55.300 0.062 0.000 1.102 5040 M CB -0.643 31.973 32.600 0.026 0.000 1.369 5040 M HN 0.302 nan 8.290 nan 0.000 0.408 5041 Q N -0.165 119.544 119.800 -0.151 0.000 2.490 5041 Q HA -0.199 4.140 4.340 -0.002 0.000 0.218 5041 Q C 1.112 176.650 176.000 -0.770 0.000 0.995 5041 Q CA 1.708 57.202 55.803 -0.515 0.000 0.920 5041 Q CB -0.587 27.671 28.738 -0.801 0.000 0.925 5041 Q HN 0.634 nan 8.270 nan 0.000 0.469 5042 F N -1.587 118.370 119.950 0.012 0.000 2.831 5042 F HA 0.235 4.761 4.527 -0.002 0.000 0.334 5042 F C 0.876 176.682 175.800 0.009 0.000 1.071 5042 F CA -0.576 57.430 58.000 0.010 0.000 1.172 5042 F CB 0.099 39.105 39.000 0.010 0.000 1.054 5042 F HN -0.135 nan 8.300 nan 0.000 0.572 5043 I N 3.523 124.179 120.570 0.143 0.000 3.349 5043 I HA -0.117 4.052 4.170 -0.002 0.000 0.324 5043 I C 0.900 177.053 176.117 0.060 0.000 1.103 5043 I CA 0.035 61.391 61.300 0.092 0.000 2.716 5043 I CB -1.372 36.664 38.000 0.060 0.000 1.772 5043 I HN 0.328 nan 8.210 nan 0.000 1.271 5044 Q N 3.329 123.172 119.800 0.071 0.000 2.677 5044 Q HA 0.360 4.699 4.340 -0.002 0.000 0.187 5044 Q C 0.625 176.646 176.000 0.035 0.000 1.146 5044 Q CA -0.897 54.934 55.803 0.047 0.000 1.224 5044 Q CB 0.313 29.084 28.738 0.054 0.000 1.268 5044 Q HN 0.445 nan 8.270 nan 0.000 0.674 5045 R N 0.000 120.516 120.500 0.026 0.000 0.000 5045 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 5045 R CA 0.000 56.112 56.100 0.020 0.000 0.000 5045 R CB 0.000 30.313 30.300 0.021 0.000 0.000 5045 R HN 0.000 nan 8.270 nan 0.000 0.000