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_j DATA FIRST_RESID 5007 DATA SEQUENCE RIPLWIVATV AGMGVIVIVG LFFYGAYAGL GSSL 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 5007 R HA 0.000 nan 4.340 nan 0.000 0.208 5007 R C 0.000 176.303 176.300 0.004 0.000 0.893 5007 R CA 0.000 56.105 56.100 0.008 0.000 0.921 5007 R CB 0.000 30.300 30.300 0.001 0.000 0.687 5008 I N 4.369 124.933 120.570 -0.010 0.000 2.436 5008 I HA 0.420 4.591 4.170 0.002 0.000 0.289 5008 I C -2.134 173.969 176.117 -0.024 0.000 1.083 5008 I CA -1.815 59.465 61.300 -0.032 0.000 1.372 5008 I CB 0.973 38.944 38.000 -0.048 0.000 1.408 5008 I HN 0.336 nan 8.210 nan 0.000 0.516 5009 P HA 0.070 nan 4.420 nan 0.000 0.268 5009 P C 1.050 178.345 177.300 -0.008 0.000 1.208 5009 P CA -0.185 62.934 63.100 0.030 0.000 0.777 5009 P CB 0.548 32.294 31.700 0.077 0.000 0.875 5010 L N 3.599 124.877 121.223 0.092 0.000 1.988 5010 L HA -0.090 4.251 4.340 0.002 0.000 0.207 5010 L C 2.189 179.100 176.870 0.069 0.000 1.071 5010 L CA 2.012 56.895 54.840 0.072 0.000 0.744 5010 L CB -2.628 39.494 42.059 0.105 0.000 0.893 5010 L HN 0.841 nan 8.230 nan 0.000 0.433 5011 W N -0.199 121.101 121.300 -0.000 0.000 2.596 5011 W HA -0.063 4.598 4.660 0.001 0.000 0.255 5011 W C 1.241 177.759 176.519 -0.001 0.000 1.232 5011 W CA 1.379 58.724 57.345 -0.001 0.000 1.230 5011 W CB -0.533 28.926 29.460 -0.001 0.000 1.141 5011 W HN 0.461 nan 8.180 nan 0.000 0.628 5012 I N -0.204 119.984 120.570 -0.635 0.000 4.139 5012 I HA -0.104 4.067 4.170 0.002 0.000 0.320 5012 I C 2.136 178.061 176.117 -0.319 0.000 1.290 5012 I CA 0.058 60.933 61.300 -0.708 0.000 1.253 5012 I CB 0.158 37.644 38.000 -0.857 0.000 1.122 5012 I HN -0.273 nan 8.210 nan 0.000 0.421 5013 V N 1.227 121.023 119.914 -0.195 0.000 2.488 5013 V HA -0.106 4.015 4.120 0.002 0.000 0.246 5013 V C 2.526 178.573 176.094 -0.078 0.000 1.046 5013 V CA 1.785 64.019 62.300 -0.110 0.000 1.053 5013 V CB -0.313 31.473 31.823 -0.063 0.000 0.679 5013 V HN 0.410 nan 8.190 nan 0.000 0.458 5014 A N 1.035 123.821 122.820 -0.057 0.000 1.823 5014 A HA -0.242 4.079 4.320 0.002 0.000 0.214 5014 A C 2.532 180.099 177.584 -0.029 0.000 1.227 5014 A CA 2.925 54.952 52.037 -0.017 0.000 0.616 5014 A CB -1.547 17.469 19.000 0.027 0.000 0.874 5014 A HN 0.570 nan 8.150 nan 0.000 0.455 5015 T N -1.557 112.980 114.554 -0.027 0.000 2.684 5015 T HA -0.258 4.093 4.350 0.002 0.000 0.267 5015 T C 1.673 176.342 174.700 -0.052 0.000 1.032 5015 T CA 2.215 64.299 62.100 -0.026 0.000 1.155 5015 T CB -1.343 67.508 68.868 -0.028 0.000 0.857 5015 T HN 0.128 nan 8.240 nan 0.000 0.457 5016 V N 2.615 122.476 119.914 -0.088 0.000 2.220 5016 V HA -0.131 3.990 4.120 0.002 0.000 0.246 5016 V C 3.282 179.345 176.094 -0.051 0.000 1.049 5016 V CA 1.999 64.252 62.300 -0.079 0.000 1.003 5016 V CB -1.590 30.175 31.823 -0.097 0.000 0.634 5016 V HN 0.746 nan 8.190 nan 0.000 0.444 5017 A N 0.246 123.040 122.820 -0.044 0.000 1.883 5017 A HA -0.132 4.189 4.320 0.002 0.000 0.217 5017 A C 2.387 179.960 177.584 -0.018 0.000 1.186 5017 A CA 2.201 54.221 52.037 -0.028 0.000 0.624 5017 A CB -1.435 17.552 19.000 -0.020 0.000 0.822 5017 A HN 0.571 nan 8.150 nan 0.000 0.444 5018 G N -0.311 108.481 108.800 -0.013 0.000 2.628 5018 G HA2 -0.332 3.629 3.960 0.002 0.000 0.217 5018 G HA3 -0.332 3.629 3.960 0.002 0.000 0.217 5018 G C 1.626 176.521 174.900 -0.008 0.000 1.240 5018 G CA 1.494 46.592 45.100 -0.003 0.000 0.792 5018 G HN 0.475 nan 8.290 nan 0.000 0.593 5019 M N 1.023 120.614 119.600 -0.015 0.000 2.260 5019 M HA -0.059 4.422 4.480 0.002 0.000 0.261 5019 M C 2.741 179.025 176.300 -0.026 0.000 1.066 5019 M CA 1.292 56.580 55.300 -0.019 0.000 1.082 5019 M CB -0.556 32.029 32.600 -0.024 0.000 1.388 5019 M HN 0.334 nan 8.290 nan 0.000 0.419 5020 G N 0.028 108.811 108.800 -0.028 0.000 2.480 5020 G HA2 -0.172 3.789 3.960 0.002 0.000 0.216 5020 G HA3 -0.172 3.789 3.960 0.002 0.000 0.216 5020 G C 1.410 176.289 174.900 -0.035 0.000 1.200 5020 G CA 0.973 46.052 45.100 -0.034 0.000 0.782 5020 G HN 0.335 nan 8.290 nan 0.000 0.554 5021 V N 1.719 121.621 119.914 -0.020 0.000 2.594 5021 V HA -0.114 4.007 4.120 0.002 0.000 0.253 5021 V C 2.745 178.834 176.094 -0.009 0.000 1.069 5021 V CA 0.851 63.145 62.300 -0.010 0.000 1.082 5021 V CB -0.325 31.508 31.823 0.016 0.000 0.680 5021 V HN 0.298 nan 8.190 nan 0.000 0.469 5022 I N -0.226 120.338 120.570 -0.009 0.000 2.454 5022 I HA -0.143 4.028 4.170 0.002 0.000 0.254 5022 I C 2.313 178.417 176.117 -0.020 0.000 1.156 5022 I CA 1.334 62.630 61.300 -0.006 0.000 1.433 5022 I CB -1.045 36.948 38.000 -0.012 0.000 1.082 5022 I HN 0.206 nan 8.210 nan 0.000 0.432 5023 V N 0.846 120.734 119.914 -0.044 0.000 2.273 5023 V HA -0.179 3.942 4.120 0.002 0.000 0.242 5023 V C 2.448 178.468 176.094 -0.123 0.000 1.035 5023 V CA 1.373 63.634 62.300 -0.065 0.000 1.013 5023 V CB -0.277 31.505 31.823 -0.069 0.000 0.652 5023 V HN 0.263 nan 8.190 nan 0.000 0.452 5024 I N 0.049 120.510 120.570 -0.182 0.000 2.208 5024 I HA -0.222 3.949 4.170 0.002 0.000 0.245 5024 I C 2.160 177.922 176.117 -0.591 0.000 1.097 5024 I CA 1.578 62.634 61.300 -0.407 0.000 1.363 5024 I CB 0.055 37.848 38.000 -0.345 0.000 1.051 5024 I HN 0.124 nan 8.210 nan 0.000 0.413 5025 V N 1.026 120.832 119.914 -0.180 0.000 2.970 5025 V HA -0.115 4.006 4.120 0.002 0.000 0.260 5025 V C 2.264 178.497 176.094 0.232 0.000 1.100 5025 V CA 1.584 63.965 62.300 0.136 0.000 1.122 5025 V CB -0.639 31.308 31.823 0.208 0.000 0.721 5025 V HN 0.659 nan 8.190 nan 0.000 0.483 5026 G N -0.452 108.399 108.800 0.085 0.000 2.459 5026 G HA2 -0.127 3.834 3.960 0.002 0.000 0.213 5026 G HA3 -0.127 3.834 3.960 0.002 0.000 0.213 5026 G C 1.465 176.486 174.900 0.202 0.000 1.155 5026 G CA 0.552 45.748 45.100 0.159 0.000 0.811 5026 G HN 0.443 nan 8.290 nan 0.000 0.534 5027 L N -0.046 121.199 121.223 0.035 0.000 2.127 5027 L HA 0.098 4.439 4.340 0.002 0.000 0.211 5027 L C 2.348 179.375 176.870 0.261 0.000 1.089 5027 L CA 1.459 56.340 54.840 0.068 0.000 0.757 5027 L CB -0.489 41.498 42.059 -0.121 0.000 0.899 5027 L HN 0.128 nan 8.230 nan 0.000 0.434 5028 F N -0.873 119.189 119.950 0.186 0.000 2.084 5028 F HA -0.138 4.390 4.527 0.002 0.000 0.296 5028 F C 2.310 178.167 175.800 0.095 0.000 1.111 5028 F CA 1.217 59.285 58.000 0.113 0.000 1.224 5028 F CB -1.455 37.592 39.000 0.079 0.000 0.991 5028 F HN 0.001 nan 8.300 nan 0.000 0.471 5029 F N -1.111 119.028 119.950 0.315 0.000 2.307 5029 F HA -0.267 4.261 4.527 0.001 0.000 0.301 5029 F C 2.474 178.464 175.800 0.316 0.000 1.076 5029 F CA 1.372 59.521 58.000 0.247 0.000 1.383 5029 F CB -0.699 38.429 39.000 0.214 0.000 1.055 5029 F HN 0.057 nan 8.300 nan 0.000 0.526 5030 Y N -0.066 120.441 120.300 0.346 0.000 2.243 5030 Y HA 0.069 4.620 4.550 0.002 0.000 0.293 5030 Y C 2.409 178.477 175.900 0.281 0.000 1.124 5030 Y CA 1.219 59.506 58.100 0.313 0.000 1.159 5030 Y CB -1.045 37.526 38.460 0.185 0.000 1.008 5030 Y HN -0.069 nan 8.280 nan 0.000 0.527 5031 G N 0.594 109.448 108.800 0.090 0.000 2.499 5031 G HA2 -0.319 3.642 3.960 0.002 0.000 0.221 5031 G HA3 -0.319 3.642 3.960 0.002 0.000 0.221 5031 G C 1.757 176.528 174.900 -0.214 0.000 1.109 5031 G CA 0.975 46.020 45.100 -0.091 0.000 0.749 5031 G HN 0.662 nan 8.290 nan 0.000 0.568 5032 A N -0.290 122.383 122.820 -0.245 0.000 1.908 5032 A HA 0.141 4.462 4.320 0.002 0.000 0.218 5032 A C 0.903 178.131 177.584 -0.595 0.000 1.181 5032 A CA 0.667 52.415 52.037 -0.482 0.000 0.627 5032 A CB -0.331 18.247 19.000 -0.703 0.000 0.818 5032 A HN 0.405 nan 8.150 nan 0.000 0.445 5033 Y N -3.404 116.748 120.300 -0.247 0.000 2.419 5033 Y HA 0.504 5.055 4.550 0.001 0.000 0.328 5033 Y C 1.355 177.048 175.900 -0.345 0.000 1.162 5033 Y CA -0.385 57.581 58.100 -0.223 0.000 1.174 5033 Y CB 1.148 39.504 38.460 -0.173 0.000 1.228 5033 Y HN 0.465 nan 8.280 nan 0.000 0.473 5034 A N 0.356 123.128 122.820 -0.079 0.000 2.070 5034 A HA -0.257 4.064 4.320 0.002 0.000 0.231 5034 A C 1.490 179.019 177.584 -0.091 0.000 0.501 5034 A CA 1.242 53.221 52.037 -0.097 0.000 1.119 5034 A CB -2.507 16.391 19.000 -0.170 0.000 1.430 5034 A HN 1.484 nan 8.150 nan 0.000 0.706 5035 G N -1.456 107.256 108.800 -0.147 0.000 2.597 5035 G HA2 0.279 4.240 3.960 0.002 0.000 0.283 5035 G HA3 0.279 4.240 3.960 0.002 0.000 0.283 5035 G C 1.011 175.873 174.900 -0.063 0.000 1.319 5035 G CA 0.154 45.203 45.100 -0.085 0.000 1.054 5035 G HN 0.926 nan 8.290 nan 0.000 0.583 5036 L N -0.103 121.090 121.223 -0.051 0.000 2.179 5036 L HA 0.060 4.401 4.340 0.002 0.000 0.208 5036 L C 2.855 179.684 176.870 -0.068 0.000 1.096 5036 L CA 1.018 55.830 54.840 -0.046 0.000 0.779 5036 L CB -0.326 41.712 42.059 -0.036 0.000 0.922 5036 L HN 0.652 nan 8.230 nan 0.000 0.443 5037 G N -0.901 107.843 108.800 -0.093 0.000 2.956 5037 G HA2 -0.098 3.863 3.960 0.002 0.000 0.207 5037 G HA3 -0.098 3.863 3.960 0.002 0.000 0.207 5037 G C 0.831 175.646 174.900 -0.141 0.000 1.162 5037 G CA 0.198 45.227 45.100 -0.118 0.000 0.796 5037 G HN 0.267 nan 8.290 nan 0.000 0.527 5038 S N -0.082 115.543 115.700 -0.124 0.000 2.626 5038 S HA 0.291 4.763 4.470 0.002 0.000 0.257 5038 S C 1.509 176.056 174.600 -0.088 0.000 1.288 5038 S CA 0.469 58.595 58.200 -0.123 0.000 0.980 5038 S CB 0.828 63.979 63.200 -0.082 0.000 0.975 5038 S HN 0.398 nan 8.310 nan 0.000 0.577 5039 S N 0.692 116.353 115.700 -0.065 0.000 2.651 5039 S HA 0.476 4.947 4.470 0.002 0.000 0.246 5039 S C -0.150 174.437 174.600 -0.022 0.000 1.039 5039 S CA -0.694 57.480 58.200 -0.044 0.000 1.013 5039 S CB -0.704 62.472 63.200 -0.040 0.000 0.861 5039 S HN 0.496 nan 8.310 nan 0.000 0.485 5040 L N 0.000 121.211 121.223 -0.019 0.000 2.949 5040 L HA 0.000 4.341 4.340 0.002 0.000 0.249 5040 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 5040 L CB 0.000 42.062 42.059 0.005 0.000 0.961 5040 L HN 0.000 nan 8.230 nan 0.000 0.502