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 2axt_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 0.000 175.880 176.094 -0.356 0.000 1.182 5011 V CA 0.000 62.084 62.300 -0.359 0.000 1.235 5011 V CB 0.000 31.347 31.823 -0.793 0.000 1.184 5012 S N -0.112 115.366 115.700 -0.369 0.000 2.694 5012 S HA 0.648 5.117 4.470 -0.001 0.000 0.211 5012 S C -0.309 174.193 174.600 -0.164 0.000 1.328 5012 S CA -0.318 57.768 58.200 -0.190 0.000 1.236 5012 S CB -0.368 62.765 63.200 -0.111 0.000 1.121 5012 S HN 0.538 nan 8.310 nan 0.000 0.517 5013 Y N 1.476 121.779 120.300 0.006 0.000 2.683 5013 Y HA 0.284 4.833 4.550 -0.001 0.000 0.340 5013 Y C -1.552 174.351 175.900 0.006 0.000 1.245 5013 Y CA -1.096 57.008 58.100 0.007 0.000 1.485 5013 Y CB -0.400 38.066 38.460 0.009 0.000 1.328 5013 Y HN 0.328 nan 8.280 nan 0.000 0.603 5014 P HA 0.251 nan 4.420 nan 0.000 0.276 5014 P C 0.528 177.879 177.300 0.084 0.000 1.252 5014 P CA -0.146 63.013 63.100 0.098 0.000 0.802 5014 P CB 0.674 32.421 31.700 0.078 0.000 1.035 5015 I N -1.115 119.503 120.570 0.081 0.000 2.867 5015 I HA 0.215 4.385 4.170 -0.001 0.000 0.265 5015 I C 0.538 176.512 176.117 -0.239 0.000 1.162 5015 I CA 0.989 62.293 61.300 0.007 0.000 1.471 5015 I CB -0.896 37.191 38.000 0.146 0.000 1.123 5015 I HN 0.177 nan 8.210 nan 0.000 0.440 5016 F N 0.992 120.735 119.950 -0.344 0.000 2.430 5016 F HA 0.617 5.143 4.527 -0.001 0.000 0.362 5016 F C 0.328 176.015 175.800 -0.190 0.000 1.103 5016 F CA -1.017 56.678 58.000 -0.508 0.000 1.045 5016 F CB 1.513 40.155 39.000 -0.598 0.000 1.276 5016 F HN 0.095 nan 8.300 nan 0.000 0.444 5017 T N 1.061 115.657 114.554 0.069 0.000 2.949 5017 T HA 0.359 4.709 4.350 -0.001 0.000 0.287 5017 T C 1.008 175.829 174.700 0.202 0.000 1.034 5017 T CA -0.451 61.730 62.100 0.135 0.000 1.018 5017 T CB 1.748 70.684 68.868 0.113 0.000 1.135 5017 T HN 0.324 nan 8.240 nan 0.000 0.532 5018 V N 2.653 122.654 119.914 0.145 0.000 2.332 5018 V HA -0.078 4.042 4.120 -0.001 0.000 0.248 5018 V C 2.739 178.917 176.094 0.139 0.000 1.055 5018 V CA 2.759 65.139 62.300 0.134 0.000 1.038 5018 V CB -0.750 31.124 31.823 0.086 0.000 0.651 5018 V HN 0.909 nan 8.190 nan 0.000 0.450 5019 R N -1.613 118.963 120.500 0.127 0.000 2.105 5019 R HA -0.258 4.082 4.340 -0.001 0.000 0.239 5019 R C 2.091 178.474 176.300 0.138 0.000 1.135 5019 R CA 2.361 58.524 56.100 0.105 0.000 0.967 5019 R CB -0.589 29.764 30.300 0.087 0.000 0.861 5019 R HN 0.755 nan 8.270 nan 0.000 0.442 5020 W N 0.601 121.890 121.300 -0.019 0.000 2.363 5020 W HA -0.186 4.473 4.660 -0.001 0.000 0.296 5020 W C 1.699 178.191 176.519 -0.044 0.000 1.212 5020 W CA 1.369 58.679 57.345 -0.058 0.000 1.260 5020 W CB -0.197 29.149 29.460 -0.190 0.000 1.131 5020 W HN -0.145 nan 8.180 nan 0.000 0.530 5021 V N 1.386 121.415 119.914 0.192 0.000 2.332 5021 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 5021 V C 2.479 178.532 176.094 -0.070 0.000 1.055 5021 V CA 2.115 64.440 62.300 0.042 0.000 1.038 5021 V CB -1.848 30.064 31.823 0.148 0.000 0.651 5021 V HN 0.340 nan 8.190 nan 0.000 0.450 5022 A N 0.291 123.100 122.820 -0.019 0.000 1.825 5022 A HA -0.147 4.173 4.320 -0.001 0.000 0.214 5022 A C 2.281 179.820 177.584 -0.075 0.000 1.206 5022 A CA 1.947 53.963 52.037 -0.035 0.000 0.609 5022 A CB -0.976 18.020 19.000 -0.007 0.000 0.851 5022 A HN 0.327 nan 8.150 nan 0.000 0.445 5023 V N -0.085 119.790 119.914 -0.065 0.000 2.764 5023 V HA -0.310 3.809 4.120 -0.001 0.000 0.261 5023 V C 2.167 178.151 176.094 -0.184 0.000 1.108 5023 V CA 2.588 64.831 62.300 -0.096 0.000 1.129 5023 V CB -1.377 30.415 31.823 -0.052 0.000 0.701 5023 V HN 0.695 nan 8.190 nan 0.000 0.495 5024 H N -0.029 118.799 119.070 -0.405 0.000 2.516 5024 H HA 0.010 4.566 4.556 -0.001 0.000 0.284 5024 H C 2.486 177.639 175.328 -0.291 0.000 0.999 5024 H CA 1.388 57.167 56.048 -0.449 0.000 1.303 5024 H CB -0.285 28.995 29.762 -0.803 0.000 1.452 5024 H HN 0.597 nan 8.280 nan 0.000 0.530 5025 T N -0.995 113.483 114.554 -0.126 0.000 2.849 5025 T HA -0.110 4.239 4.350 -0.001 0.000 0.270 5025 T C 1.797 176.420 174.700 -0.127 0.000 1.066 5025 T CA 1.183 63.218 62.100 -0.109 0.000 1.130 5025 T CB -0.244 68.576 68.868 -0.081 0.000 0.864 5025 T HN 0.228 nan 8.240 nan 0.000 0.481 5026 L N -0.109 121.031 121.223 -0.139 0.000 2.357 5026 L HA 0.407 4.747 4.340 -0.001 0.000 0.211 5026 L C 3.227 179.997 176.870 -0.166 0.000 1.075 5026 L CA 0.645 55.397 54.840 -0.147 0.000 0.830 5026 L CB -0.607 41.379 42.059 -0.121 0.000 0.996 5026 L HN 0.312 nan 8.230 nan 0.000 0.467 5027 A N 0.199 122.901 122.820 -0.196 0.000 1.872 5027 A HA -0.098 4.221 4.320 -0.001 0.000 0.214 5027 A C 2.313 179.789 177.584 -0.180 0.000 1.187 5027 A CA 1.395 53.301 52.037 -0.218 0.000 0.614 5027 A CB -0.667 18.126 19.000 -0.344 0.000 0.826 5027 A HN 0.117 nan 8.150 nan 0.000 0.442 5028 V N 0.600 120.403 119.914 -0.185 0.000 2.237 5028 V HA -0.163 3.957 4.120 -0.001 0.000 0.245 5028 V C -0.028 176.050 176.094 -0.026 0.000 1.046 5028 V CA 2.587 64.828 62.300 -0.099 0.000 1.007 5028 V CB -1.555 30.215 31.823 -0.088 0.000 0.638 5028 V HN 0.376 nan 8.190 nan 0.000 0.445 5029 P HA -0.116 nan 4.420 nan 0.000 0.215 5029 P C 1.820 179.055 177.300 -0.107 0.000 1.157 5029 P CA 1.754 64.792 63.100 -0.103 0.000 0.868 5029 P CB -0.223 31.312 31.700 -0.275 0.000 0.788 5030 T N 0.360 114.808 114.554 -0.177 0.000 2.544 5030 T HA -0.183 4.167 4.350 -0.001 0.000 0.264 5030 T C 1.743 176.481 174.700 0.063 0.000 1.096 5030 T CA 1.484 63.515 62.100 -0.116 0.000 1.181 5030 T CB -1.019 67.786 68.868 -0.104 0.000 0.864 5030 T HN -0.069 nan 8.240 nan 0.000 0.415 5031 I N 0.853 121.453 120.570 0.050 0.000 2.185 5031 I HA -0.182 3.988 4.170 -0.001 0.000 0.246 5031 I C 2.190 178.407 176.117 0.166 0.000 1.088 5031 I CA 1.502 62.850 61.300 0.080 0.000 1.347 5031 I CB -1.387 36.640 38.000 0.046 0.000 1.041 5031 I HN 0.213 nan 8.210 nan 0.000 0.415 5032 F N 1.500 121.517 119.950 0.111 0.000 2.120 5032 F HA -0.287 4.239 4.527 -0.001 0.000 0.300 5032 F C 2.294 178.255 175.800 0.269 0.000 1.095 5032 F CA 1.647 59.756 58.000 0.182 0.000 1.249 5032 F CB -0.446 38.690 39.000 0.228 0.000 0.995 5032 F HN -0.109 nan 8.300 nan 0.000 0.480 5033 F N 0.291 120.248 119.950 0.011 0.000 2.098 5033 F HA -0.092 4.434 4.527 -0.001 0.000 0.294 5033 F C 2.306 178.046 175.800 -0.100 0.000 1.107 5033 F CA 1.181 59.140 58.000 -0.068 0.000 1.234 5033 F CB -1.352 37.669 39.000 0.035 0.000 1.002 5033 F HN -0.110 nan 8.300 nan 0.000 0.472 5034 L N -0.431 120.888 121.223 0.160 0.000 2.189 5034 L HA -0.216 4.124 4.340 -0.001 0.000 0.214 5034 L C 2.542 179.413 176.870 0.001 0.000 1.097 5034 L CA 1.401 56.278 54.840 0.062 0.000 0.764 5034 L CB -1.139 40.949 42.059 0.049 0.000 0.900 5034 L HN 0.280 nan 8.230 nan 0.000 0.436 5035 G N -1.324 107.453 108.800 -0.039 0.000 2.426 5035 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.214 5035 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.214 5035 G C 1.736 176.554 174.900 -0.138 0.000 1.156 5035 G CA 0.580 45.632 45.100 -0.080 0.000 0.802 5035 G HN 0.435 nan 8.290 nan 0.000 0.534 5036 A N 0.908 123.576 122.820 -0.254 0.000 1.873 5036 A HA 0.129 4.448 4.320 -0.001 0.000 0.215 5036 A C 2.350 179.835 177.584 -0.164 0.000 1.186 5036 A CA 1.040 52.904 52.037 -0.288 0.000 0.616 5036 A CB -0.335 18.371 19.000 -0.490 0.000 0.823 5036 A HN 0.335 nan 8.150 nan 0.000 0.442 5037 I N -0.197 120.296 120.570 -0.128 0.000 2.315 5037 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 5037 I C 2.815 178.901 176.117 -0.052 0.000 1.117 5037 I CA 1.013 62.266 61.300 -0.078 0.000 1.404 5037 I CB -0.293 37.685 38.000 -0.036 0.000 1.071 5037 I HN 0.351 nan 8.210 nan 0.000 0.419 5038 A N 0.575 123.380 122.820 -0.026 0.000 2.121 5038 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 5038 A C 2.422 180.061 177.584 0.092 0.000 1.154 5038 A CA 1.458 53.504 52.037 0.015 0.000 0.679 5038 A CB -0.455 18.570 19.000 0.041 0.000 0.795 5038 A HN 0.430 nan 8.150 nan 0.000 0.458 5039 A N -0.688 122.171 122.820 0.064 0.000 2.021 5039 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 5039 A C 2.076 179.742 177.584 0.136 0.000 1.163 5039 A CA 1.153 53.274 52.037 0.139 0.000 0.676 5039 A CB -0.407 18.607 19.000 0.024 0.000 0.818 5039 A HN 0.493 nan 8.150 nan 0.000 0.453 5040 M N -0.339 119.266 119.600 0.009 0.000 2.175 5040 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 5040 M C 1.735 177.977 176.300 -0.096 0.000 1.063 5040 M CA 0.886 56.167 55.300 -0.031 0.000 1.119 5040 M CB -0.343 32.218 32.600 -0.064 0.000 1.377 5040 M HN 0.281 nan 8.290 nan 0.000 0.415 5041 Q N -0.125 119.535 119.800 -0.232 0.000 2.528 5041 Q HA -0.151 4.189 4.340 -0.001 0.000 0.217 5041 Q C 1.050 176.601 176.000 -0.748 0.000 0.988 5041 Q CA 1.506 56.997 55.803 -0.520 0.000 0.900 5041 Q CB -0.596 27.696 28.738 -0.745 0.000 0.947 5041 Q HN 0.589 nan 8.270 nan 0.000 0.502 5042 F N -0.877 119.056 119.950 -0.029 0.000 2.706 5042 F HA 0.279 4.806 4.527 -0.000 0.000 0.313 5042 F C 0.780 176.566 175.800 -0.024 0.000 1.096 5042 F CA -0.563 57.422 58.000 -0.025 0.000 1.219 5042 F CB 0.533 39.518 39.000 -0.025 0.000 1.051 5042 F HN -0.135 nan 8.300 nan 0.000 0.568 5043 I N 2.653 123.267 120.570 0.074 0.000 2.471 5043 I HA 0.163 4.332 4.170 -0.001 0.000 0.286 5043 I C -0.066 176.060 176.117 0.015 0.000 1.079 5043 I CA 0.027 61.352 61.300 0.042 0.000 1.398 5043 I CB 0.476 38.482 38.000 0.010 0.000 1.403 5043 I HN 0.243 nan 8.210 nan 0.000 0.530 5044 Q N 5.578 125.391 119.800 0.021 0.000 2.687 5044 Q HA 0.630 4.969 4.340 -0.001 0.000 0.305 5044 Q C -0.230 175.774 176.000 0.006 0.000 1.006 5044 Q CA -1.230 54.577 55.803 0.008 0.000 0.763 5044 Q CB 1.323 30.070 28.738 0.016 0.000 1.506 5044 Q HN 0.546 nan 8.270 nan 0.000 0.459 5045 R N 0.000 120.501 120.500 0.002 0.000 0.000 5045 R HA 0.000 4.339 4.340 -0.001 0.000 0.000 5045 R CA 0.000 56.100 56.100 0.001 0.000 0.000 5045 R CB 0.000 30.302 30.300 0.003 0.000 0.000 5045 R HN 0.000 nan 8.270 nan 0.000 0.000