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 2e76_1_E DATA FIRST_RESID 1 DATA SEQUENCE MILGAVFYIV FIALFFGIAV GIIFAIKSIK LI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.638 122.228 120.570 0.033 0.000 2.353 2 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 2 I C 2.069 178.207 176.117 0.034 0.000 1.119 2 I CA 0.904 62.218 61.300 0.025 0.000 1.417 2 I CB -0.662 37.344 38.000 0.011 0.000 1.078 2 I HN 0.344 nan 8.210 nan 0.000 0.421 3 L N 1.116 122.371 121.223 0.054 0.000 1.970 3 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 3 L C 2.477 179.474 176.870 0.212 0.000 1.071 3 L CA 2.327 57.217 54.840 0.083 0.000 0.751 3 L CB -1.670 40.475 42.059 0.144 0.000 0.889 3 L HN 0.303 nan 8.230 nan 0.000 0.432 4 G N -1.070 107.873 108.800 0.238 0.000 2.553 4 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 4 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 4 G C 1.653 176.720 174.900 0.279 0.000 1.195 4 G CA 1.758 47.025 45.100 0.278 0.000 0.779 4 G HN 0.705 nan 8.290 nan 0.000 0.577 5 A N -0.096 122.809 122.820 0.143 0.000 1.909 5 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 5 A C 2.669 180.370 177.584 0.197 0.000 1.223 5 A CA 2.928 55.033 52.037 0.113 0.000 0.658 5 A CB -0.985 18.043 19.000 0.048 0.000 0.831 5 A HN 0.480 nan 8.150 nan 0.000 0.462 6 V N -1.681 118.306 119.914 0.122 0.000 2.237 6 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 6 V C 2.311 178.503 176.094 0.164 0.000 1.046 6 V CA 2.168 64.511 62.300 0.071 0.000 1.007 6 V CB -1.126 30.636 31.823 -0.102 0.000 0.638 6 V HN 0.577 nan 8.190 nan 0.000 0.445 7 F N -0.971 119.083 119.950 0.172 0.000 2.126 7 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 7 F C 2.439 178.396 175.800 0.262 0.000 1.096 7 F CA 2.282 60.392 58.000 0.182 0.000 1.255 7 F CB -0.403 38.703 39.000 0.177 0.000 0.997 7 F HN 0.143 nan 8.300 nan 0.000 0.479 8 Y N 1.260 121.779 120.300 0.365 0.000 2.030 8 Y HA -0.336 4.213 4.550 -0.000 0.000 0.274 8 Y C 2.293 178.318 175.900 0.209 0.000 1.153 8 Y CA 1.956 60.202 58.100 0.244 0.000 1.115 8 Y CB -0.658 37.889 38.460 0.145 0.000 0.969 8 Y HN -0.044 nan 8.280 nan 0.000 0.488 9 I N -0.472 120.300 120.570 0.337 0.000 2.185 9 I HA -0.367 3.803 4.170 -0.000 0.000 0.246 9 I C 2.150 178.335 176.117 0.114 0.000 1.088 9 I CA 1.815 63.219 61.300 0.174 0.000 1.347 9 I CB -1.017 37.102 38.000 0.198 0.000 1.041 9 I HN 0.219 nan 8.210 nan 0.000 0.415 10 V N 0.351 120.363 119.914 0.163 0.000 2.548 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 10 V C 2.205 178.436 176.094 0.228 0.000 1.055 10 V CA 1.671 64.067 62.300 0.160 0.000 1.065 10 V CB -0.769 31.148 31.823 0.157 0.000 0.681 10 V HN 0.399 nan 8.190 nan 0.000 0.462 11 F N 0.319 120.300 119.950 0.051 0.000 2.163 11 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 11 F C 2.231 178.080 175.800 0.083 0.000 1.094 11 F CA 1.253 59.302 58.000 0.082 0.000 1.290 11 F CB 0.205 39.247 39.000 0.069 0.000 1.017 11 F HN 0.050 nan 8.300 nan 0.000 0.483 12 I N 0.616 121.249 120.570 0.104 0.000 2.162 12 I HA -0.223 3.947 4.170 -0.000 0.000 0.238 12 I C 2.845 179.099 176.117 0.227 0.000 1.076 12 I CA 0.944 62.258 61.300 0.024 0.000 1.353 12 I CB -1.633 36.249 38.000 -0.196 0.000 1.063 12 I HN 0.168 nan 8.210 nan 0.000 0.408 13 A N 1.989 124.926 122.820 0.195 0.000 1.879 13 A HA -0.345 3.975 4.320 -0.000 0.000 0.234 13 A C 2.403 180.124 177.584 0.228 0.000 1.742 13 A CA 2.712 54.894 52.037 0.242 0.000 0.775 13 A CB -1.513 17.584 19.000 0.163 0.000 0.849 13 A HN 0.485 nan 8.150 nan 0.000 0.487 14 L N -2.505 118.828 121.223 0.182 0.000 2.021 14 L HA -0.234 4.105 4.340 -0.000 0.000 0.215 14 L C 2.544 179.446 176.870 0.055 0.000 1.074 14 L CA 2.212 57.106 54.840 0.090 0.000 0.760 14 L CB -0.294 41.812 42.059 0.079 0.000 0.889 14 L HN 0.535 nan 8.230 nan 0.000 0.433 15 F N -2.003 118.063 119.950 0.194 0.000 2.098 15 F HA -0.264 4.263 4.527 -0.000 0.000 0.294 15 F C 2.240 178.163 175.800 0.204 0.000 1.107 15 F CA 1.401 59.506 58.000 0.174 0.000 1.234 15 F CB -0.489 38.607 39.000 0.159 0.000 1.002 15 F HN 0.038 nan 8.300 nan 0.000 0.472 16 F N 1.383 121.458 119.950 0.208 0.000 2.111 16 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 16 F C 2.227 178.075 175.800 0.080 0.000 1.088 16 F CA 1.293 59.359 58.000 0.110 0.000 1.243 16 F CB -1.296 37.751 39.000 0.079 0.000 0.996 16 F HN -0.018 nan 8.300 nan 0.000 0.483 17 G N 1.501 110.366 108.800 0.108 0.000 2.806 17 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.214 17 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.214 17 G C 1.728 176.629 174.900 0.001 0.000 1.331 17 G CA 1.749 46.827 45.100 -0.037 0.000 0.807 17 G HN 0.385 nan 8.290 nan 0.000 0.644 18 I N 1.939 122.508 120.570 -0.001 0.000 2.231 18 I HA -0.337 3.832 4.170 -0.000 0.000 0.251 18 I C 3.097 179.252 176.117 0.064 0.000 1.076 18 I CA 1.815 63.117 61.300 0.004 0.000 1.347 18 I CB -1.701 36.271 38.000 -0.047 0.000 1.038 18 I HN 0.303 nan 8.210 nan 0.000 0.429 19 A N 1.579 124.479 122.820 0.135 0.000 1.827 19 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 19 A C 2.556 180.180 177.584 0.066 0.000 1.212 19 A CA 2.341 54.466 52.037 0.147 0.000 0.624 19 A CB -1.272 17.885 19.000 0.262 0.000 0.853 19 A HN 0.198 nan 8.150 nan 0.000 0.450 20 V N 0.122 120.078 119.914 0.070 0.000 2.236 20 V HA -0.342 3.778 4.120 -0.000 0.000 0.255 20 V C 2.794 178.921 176.094 0.055 0.000 1.068 20 V CA 2.587 64.890 62.300 0.005 0.000 1.044 20 V CB -1.676 30.122 31.823 -0.042 0.000 0.653 20 V HN 0.761 nan 8.190 nan 0.000 0.448 21 G N -0.590 108.256 108.800 0.077 0.000 2.628 21 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 21 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 21 G C 1.500 176.449 174.900 0.081 0.000 1.240 21 G CA 1.344 46.506 45.100 0.104 0.000 0.792 21 G HN 0.500 nan 8.290 nan 0.000 0.593 22 I N 1.410 122.000 120.570 0.033 0.000 2.916 22 I HA 0.002 4.172 4.170 -0.000 0.000 0.267 22 I C 2.397 178.499 176.117 -0.026 0.000 1.263 22 I CA 0.279 61.590 61.300 0.019 0.000 1.471 22 I CB -0.087 37.925 38.000 0.020 0.000 1.089 22 I HN 0.275 nan 8.210 nan 0.000 0.468 23 I N -0.628 119.871 120.570 -0.118 0.000 2.090 23 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 23 I C 2.248 178.237 176.117 -0.213 0.000 1.064 23 I CA 1.662 62.806 61.300 -0.260 0.000 1.324 23 I CB -0.877 36.736 38.000 -0.646 0.000 1.044 23 I HN 0.084 nan 8.210 nan 0.000 0.399 24 F N 1.417 121.372 119.950 0.008 0.000 2.027 24 F HA -0.345 4.182 4.527 -0.000 0.000 0.297 24 F C 2.836 178.636 175.800 0.000 0.000 1.129 24 F CA 1.593 59.594 58.000 0.001 0.000 1.195 24 F CB -0.883 38.113 39.000 -0.007 0.000 0.960 24 F HN 0.073 nan 8.300 nan 0.000 0.485 25 A N 0.042 122.973 122.820 0.184 0.000 1.971 25 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 25 A C 2.178 179.802 177.584 0.067 0.000 1.182 25 A CA 2.080 54.175 52.037 0.097 0.000 0.649 25 A CB -0.858 18.180 19.000 0.063 0.000 0.818 25 A HN 0.405 nan 8.150 nan 0.000 0.458 26 I N -1.074 119.524 120.570 0.046 0.000 2.400 26 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 26 I C 2.259 178.390 176.117 0.023 0.000 1.109 26 I CA 1.275 62.587 61.300 0.018 0.000 1.425 26 I CB -0.961 37.035 38.000 -0.007 0.000 1.094 26 I HN 0.360 nan 8.210 nan 0.000 0.425 27 K N 0.855 121.275 120.400 0.032 0.000 1.969 27 K HA -0.113 4.206 4.320 -0.000 0.000 0.216 27 K C 1.138 177.788 176.600 0.083 0.000 1.048 27 K CA 1.819 58.143 56.287 0.062 0.000 0.948 27 K CB -0.150 32.412 32.500 0.104 0.000 0.726 27 K HN 0.301 nan 8.250 nan 0.000 0.442 28 S N 0.391 116.160 115.700 0.115 0.000 3.266 28 S HA 0.295 4.765 4.470 -0.000 0.000 0.209 28 S C 0.348 174.982 174.600 0.056 0.000 1.409 28 S CA -0.336 57.912 58.200 0.080 0.000 1.179 28 S CB -0.143 63.106 63.200 0.081 0.000 1.218 28 S HN 0.223 nan 8.310 nan 0.000 0.514 29 I N 0.346 120.942 120.570 0.044 0.000 3.820 29 I HA 0.301 4.471 4.170 -0.000 0.000 0.323 29 I C -0.153 175.980 176.117 0.026 0.000 1.482 29 I CA -0.293 61.025 61.300 0.030 0.000 1.048 29 I CB 0.361 38.375 38.000 0.024 0.000 1.436 29 I HN 0.315 nan 8.210 nan 0.000 0.575 30 K N 1.215 121.634 120.400 0.032 0.000 4.387 30 K HA -0.166 4.154 4.320 -0.000 0.000 0.290 30 K C 0.298 176.909 176.600 0.019 0.000 0.936 30 K CA 0.324 56.627 56.287 0.026 0.000 0.890 30 K CB -0.708 31.806 32.500 0.024 0.000 1.617 30 K HN 0.424 nan 8.250 nan 0.000 0.437 31 L N 0.652 121.885 121.223 0.016 0.000 2.758 31 L HA 0.311 4.651 4.340 -0.000 0.000 0.234 31 L C 1.039 177.913 176.870 0.006 0.000 1.049 31 L CA -0.167 54.679 54.840 0.010 0.000 0.908 31 L CB 0.376 42.441 42.059 0.010 0.000 1.362 31 L HN 0.275 nan 8.230 nan 0.000 0.499 32 I N 0.000 120.572 120.570 0.004 0.000 0.000 32 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 32 I CA 0.000 61.300 61.300 -0.001 0.000 0.000 32 I CB 0.000 37.989 38.000 -0.019 0.000 0.000 32 I HN 0.000 nan 8.210 nan 0.000 0.000