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_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 0.000 175.835 176.094 -0.432 0.000 1.182 5011 V CA 0.000 62.069 62.300 -0.384 0.000 1.235 5011 V CB 0.000 31.489 31.823 -0.556 0.000 1.184 5012 S N 0.216 115.687 115.700 -0.382 0.000 2.528 5012 S HA 0.686 5.155 4.470 -0.001 0.000 0.303 5012 S C -1.304 173.219 174.600 -0.128 0.000 1.123 5012 S CA -0.259 57.812 58.200 -0.216 0.000 1.138 5012 S CB -0.246 62.895 63.200 -0.098 0.000 0.984 5012 S HN 0.490 nan 8.310 nan 0.000 0.474 5013 Y N 3.857 124.149 120.300 -0.013 0.000 2.420 5013 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 5013 Y C -1.270 174.612 175.900 -0.031 0.000 1.094 5013 Y CA -1.965 56.124 58.100 -0.018 0.000 1.126 5013 Y CB 1.097 39.546 38.460 -0.018 0.000 1.217 5013 Y HN 0.510 nan 8.280 nan 0.000 0.462 5014 P HA 0.403 nan 4.420 nan 0.000 0.286 5014 P C -0.060 177.199 177.300 -0.068 0.000 1.292 5014 P CA -0.558 62.561 63.100 0.032 0.000 0.842 5014 P CB 1.966 33.690 31.700 0.039 0.000 1.207 5015 I N -5.008 115.435 120.570 -0.213 0.000 4.312 5015 I HA 0.284 4.454 4.170 -0.001 0.000 0.324 5015 I C 0.325 175.868 176.117 -0.956 0.000 1.298 5015 I CA -0.032 60.958 61.300 -0.516 0.000 1.231 5015 I CB -0.000 37.612 38.000 -0.647 0.000 1.152 5015 I HN -0.112 nan 8.210 nan 0.000 0.421 5016 F N 2.913 122.562 119.950 -0.502 0.000 2.980 5016 F HA 0.344 4.871 4.527 -0.001 0.000 0.299 5016 F C 1.209 176.878 175.800 -0.218 0.000 1.211 5016 F CA -0.380 57.230 58.000 -0.650 0.000 1.328 5016 F CB -0.195 38.502 39.000 -0.506 0.000 1.154 5016 F HN -0.038 nan 8.300 nan 0.000 0.528 5017 T N -1.041 113.508 114.554 -0.009 0.000 2.813 5017 T HA 0.109 4.459 4.350 -0.001 0.000 0.297 5017 T C 1.499 176.335 174.700 0.227 0.000 1.036 5017 T CA -0.250 61.914 62.100 0.107 0.000 1.044 5017 T CB 1.321 70.229 68.868 0.067 0.000 0.993 5017 T HN 0.085 nan 8.240 nan 0.000 0.535 5018 V N 3.327 123.336 119.914 0.159 0.000 2.427 5018 V HA -0.019 4.101 4.120 -0.001 0.000 0.248 5018 V C 2.825 179.008 176.094 0.148 0.000 1.051 5018 V CA 1.923 64.315 62.300 0.155 0.000 1.048 5018 V CB -0.698 31.180 31.823 0.092 0.000 0.666 5018 V HN 0.837 nan 8.190 nan 0.000 0.456 5019 R N -1.197 119.376 120.500 0.122 0.000 2.341 5019 R HA -0.211 4.129 4.340 -0.001 0.000 0.213 5019 R C 1.735 178.120 176.300 0.142 0.000 1.082 5019 R CA 1.602 57.758 56.100 0.093 0.000 1.017 5019 R CB -0.652 29.682 30.300 0.057 0.000 0.860 5019 R HN 0.721 nan 8.270 nan 0.000 0.473 5020 W N -0.099 121.204 121.300 0.006 0.000 2.644 5020 W HA 0.018 4.678 4.660 -0.000 0.000 0.279 5020 W C 1.759 178.309 176.519 0.051 0.000 1.164 5020 W CA 0.561 57.911 57.345 0.009 0.000 1.457 5020 W CB -0.066 29.344 29.460 -0.084 0.000 1.087 5020 W HN -0.142 nan 8.180 nan 0.000 0.573 5021 V N 2.071 122.084 119.914 0.165 0.000 2.407 5021 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 5021 V C 2.441 178.465 176.094 -0.116 0.000 1.055 5021 V CA 1.984 64.255 62.300 -0.048 0.000 1.049 5021 V CB -2.077 29.851 31.823 0.174 0.000 0.662 5021 V HN 0.311 nan 8.190 nan 0.000 0.455 5022 A N 0.749 123.544 122.820 -0.042 0.000 1.841 5022 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 5022 A C 2.403 179.929 177.584 -0.097 0.000 1.199 5022 A CA 2.388 54.395 52.037 -0.050 0.000 0.621 5022 A CB -1.000 17.989 19.000 -0.018 0.000 0.835 5022 A HN 0.345 nan 8.150 nan 0.000 0.445 5023 V N -0.201 119.650 119.914 -0.104 0.000 2.370 5023 V HA -0.312 3.807 4.120 -0.001 0.000 0.252 5023 V C 2.223 178.160 176.094 -0.262 0.000 1.068 5023 V CA 2.513 64.721 62.300 -0.153 0.000 1.061 5023 V CB -1.374 30.369 31.823 -0.133 0.000 0.656 5023 V HN 0.712 nan 8.190 nan 0.000 0.455 5024 H N 0.082 118.902 119.070 -0.417 0.000 2.556 5024 H HA 0.010 4.566 4.556 -0.001 0.000 0.268 5024 H C 2.105 177.270 175.328 -0.271 0.000 0.996 5024 H CA 1.281 57.074 56.048 -0.424 0.000 1.157 5024 H CB -0.270 29.036 29.762 -0.760 0.000 1.355 5024 H HN 0.543 nan 8.280 nan 0.000 0.597 5025 T N 0.382 114.854 114.554 -0.138 0.000 2.866 5025 T HA -0.024 4.325 4.350 -0.001 0.000 0.250 5025 T C 1.905 176.521 174.700 -0.139 0.000 1.033 5025 T CA 0.914 62.948 62.100 -0.110 0.000 1.145 5025 T CB 0.053 68.870 68.868 -0.086 0.000 0.866 5025 T HN 0.230 nan 8.240 nan 0.000 0.434 5026 L N 0.431 121.562 121.223 -0.153 0.000 2.298 5026 L HA 0.553 4.893 4.340 -0.001 0.000 0.209 5026 L C 2.586 179.344 176.870 -0.187 0.000 1.084 5026 L CA 1.243 55.978 54.840 -0.174 0.000 0.816 5026 L CB -2.091 39.880 42.059 -0.146 0.000 0.967 5026 L HN 0.225 nan 8.230 nan 0.000 0.460 5027 A N 1.040 123.741 122.820 -0.198 0.000 1.873 5027 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 5027 A C 2.491 179.963 177.584 -0.187 0.000 1.186 5027 A CA 2.044 53.959 52.037 -0.203 0.000 0.616 5027 A CB -0.973 17.868 19.000 -0.264 0.000 0.823 5027 A HN 0.202 nan 8.150 nan 0.000 0.442 5028 V N 1.052 120.837 119.914 -0.216 0.000 2.427 5028 V HA -0.074 4.046 4.120 -0.001 0.000 0.248 5028 V C -0.219 175.861 176.094 -0.023 0.000 1.051 5028 V CA 2.134 64.362 62.300 -0.119 0.000 1.048 5028 V CB -0.752 31.015 31.823 -0.094 0.000 0.666 5028 V HN 0.493 nan 8.190 nan 0.000 0.456 5029 P HA -0.083 nan 4.420 nan 0.000 0.219 5029 P C 1.701 178.937 177.300 -0.107 0.000 1.150 5029 P CA 1.562 64.594 63.100 -0.114 0.000 0.814 5029 P CB -0.216 31.312 31.700 -0.287 0.000 0.787 5030 T N 0.887 115.354 114.554 -0.145 0.000 2.708 5030 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 5030 T C 1.783 176.554 174.700 0.117 0.000 1.037 5030 T CA 1.105 63.168 62.100 -0.060 0.000 1.146 5030 T CB -0.851 67.967 68.868 -0.083 0.000 0.865 5030 T HN 0.025 nan 8.240 nan 0.000 0.435 5031 I N 0.785 121.405 120.570 0.084 0.000 2.916 5031 I HA 0.035 4.204 4.170 -0.001 0.000 0.267 5031 I C 1.537 177.775 176.117 0.203 0.000 1.263 5031 I CA 0.724 62.088 61.300 0.106 0.000 1.471 5031 I CB -0.425 37.600 38.000 0.042 0.000 1.089 5031 I HN 0.325 nan 8.210 nan 0.000 0.468 5032 F N -1.240 118.762 119.950 0.087 0.000 2.317 5032 F HA -0.103 4.423 4.527 -0.001 0.000 0.293 5032 F C 1.919 177.849 175.800 0.216 0.000 1.085 5032 F CA 0.390 58.467 58.000 0.128 0.000 1.390 5032 F CB -0.127 38.950 39.000 0.129 0.000 1.077 5032 F HN -0.025 nan 8.300 nan 0.000 0.517 5033 F N 1.523 121.652 119.950 0.299 0.000 2.051 5033 F HA -0.156 4.371 4.527 -0.001 0.000 0.296 5033 F C 2.114 177.992 175.800 0.131 0.000 1.122 5033 F CA 1.504 59.593 58.000 0.150 0.000 1.201 5033 F CB -1.068 37.946 39.000 0.023 0.000 0.978 5033 F HN -0.117 nan 8.300 nan 0.000 0.472 5034 L N -0.867 120.524 121.223 0.281 0.000 2.187 5034 L HA -0.171 4.168 4.340 -0.001 0.000 0.213 5034 L C 2.539 179.480 176.870 0.117 0.000 1.100 5034 L CA 1.278 56.211 54.840 0.155 0.000 0.765 5034 L CB -1.253 40.877 42.059 0.119 0.000 0.904 5034 L HN 0.261 nan 8.230 nan 0.000 0.437 5035 G N -0.963 107.918 108.800 0.134 0.000 2.453 5035 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.215 5035 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.215 5035 G C 1.766 176.707 174.900 0.068 0.000 1.147 5035 G CA 0.598 45.743 45.100 0.076 0.000 0.802 5035 G HN 0.412 nan 8.290 nan 0.000 0.535 5036 A N 0.965 123.862 122.820 0.128 0.000 1.873 5036 A HA 0.108 4.427 4.320 -0.001 0.000 0.215 5036 A C 2.338 179.942 177.584 0.033 0.000 1.186 5036 A CA 1.008 53.105 52.037 0.100 0.000 0.616 5036 A CB -0.406 18.697 19.000 0.171 0.000 0.823 5036 A HN 0.311 nan 8.150 nan 0.000 0.442 5037 I N -0.148 120.432 120.570 0.016 0.000 2.091 5037 I HA -0.352 3.817 4.170 -0.001 0.000 0.239 5037 I C 2.986 179.135 176.117 0.053 0.000 1.061 5037 I CA 1.313 62.616 61.300 0.006 0.000 1.317 5037 I CB -0.436 37.572 38.000 0.013 0.000 1.031 5037 I HN 0.390 nan 8.210 nan 0.000 0.401 5038 A N 0.561 123.426 122.820 0.075 0.000 2.042 5038 A HA -0.268 4.052 4.320 -0.001 0.000 0.222 5038 A C 2.380 180.065 177.584 0.169 0.000 1.167 5038 A CA 2.056 54.165 52.037 0.120 0.000 0.649 5038 A CB -0.751 18.309 19.000 0.101 0.000 0.809 5038 A HN 0.543 nan 8.150 nan 0.000 0.457 5039 A N -1.103 121.773 122.820 0.093 0.000 2.066 5039 A HA 0.101 4.420 4.320 -0.001 0.000 0.218 5039 A C 2.103 179.764 177.584 0.127 0.000 1.157 5039 A CA 1.373 53.448 52.037 0.063 0.000 0.670 5039 A CB -0.407 18.598 19.000 0.008 0.000 0.804 5039 A HN 0.563 nan 8.150 nan 0.000 0.453 5040 M N -0.789 118.882 119.600 0.118 0.000 2.334 5040 M HA -0.061 4.419 4.480 -0.001 0.000 0.266 5040 M C 1.398 177.775 176.300 0.128 0.000 1.082 5040 M CA 0.529 55.888 55.300 0.099 0.000 1.141 5040 M CB -0.206 32.416 32.600 0.038 0.000 1.380 5040 M HN 0.246 nan 8.290 nan 0.000 0.440 5041 Q N -0.034 119.852 119.800 0.145 0.000 2.585 5041 Q HA -0.099 4.241 4.340 -0.001 0.000 0.219 5041 Q C 0.809 176.717 176.000 -0.154 0.000 0.984 5041 Q CA 1.301 57.100 55.803 -0.007 0.000 0.915 5041 Q CB -0.410 28.291 28.738 -0.062 0.000 0.967 5041 Q HN 0.527 nan 8.270 nan 0.000 0.530 5042 F N -0.813 119.131 119.950 -0.009 0.000 2.640 5042 F HA 0.200 4.727 4.527 -0.000 0.000 0.285 5042 F C 1.100 176.895 175.800 -0.008 0.000 1.031 5042 F CA -0.735 57.261 58.000 -0.008 0.000 1.240 5042 F CB 0.008 39.004 39.000 -0.007 0.000 1.011 5042 F HN -0.130 nan 8.300 nan 0.000 0.656 5043 I N 2.107 122.787 120.570 0.184 0.000 3.279 5043 I HA -0.007 4.163 4.170 -0.001 0.000 0.294 5043 I C 0.068 176.220 176.117 0.059 0.000 1.263 5043 I CA 0.459 61.816 61.300 0.095 0.000 1.389 5043 I CB -0.160 37.875 38.000 0.060 0.000 1.329 5043 I HN 0.320 nan 8.210 nan 0.000 0.594 5044 Q N 2.264 122.088 119.800 0.040 0.000 2.919 5044 Q HA 0.741 5.081 4.340 -0.001 0.000 0.323 5044 Q C -0.660 175.350 176.000 0.017 0.000 0.829 5044 Q CA -1.300 54.517 55.803 0.023 0.000 0.803 5044 Q CB 1.947 30.699 28.738 0.024 0.000 1.423 5044 Q HN 0.727 nan 8.270 nan 0.000 0.478 5045 R N 0.000 120.506 120.500 0.011 0.000 0.000 5045 R HA 0.000 4.340 4.340 -0.001 0.000 0.000 5045 R CA 0.000 56.104 56.100 0.007 0.000 0.000 5045 R CB 0.000 30.305 30.300 0.009 0.000 0.000 5045 R HN 0.000 nan 8.270 nan 0.000 0.000