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 1yrf_1_A DATA FIRST_RESID 42 DATA SEQUENCE LSDEDFKAVF GMTRSAFANL PLWKQQHLKK EKGLF 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 42 L HA 0.000 4.388 4.340 0.079 0.000 0.249 42 L C 0.000 176.928 176.870 0.097 0.000 1.165 42 L CA 0.000 54.906 54.840 0.110 0.000 0.813 42 L CB 0.000 42.153 42.059 0.157 0.000 0.961 43 S N 0.702 116.447 115.700 0.075 0.000 2.580 43 S HA -0.069 4.427 4.470 0.043 0.000 0.266 43 S C 0.661 175.317 174.600 0.092 0.000 1.354 43 S CA -0.598 57.638 58.200 0.060 0.000 1.008 43 S CB 1.280 64.505 63.200 0.042 0.000 0.898 43 S HN 0.370 8.718 8.310 0.064 0.000 0.555 44 D N 2.776 123.210 120.400 0.057 0.000 2.144 44 D HA -0.238 4.443 4.640 0.068 0.000 0.200 44 D C 2.026 178.394 176.300 0.114 0.000 0.978 44 D CA 3.038 57.075 54.000 0.061 0.000 0.833 44 D CB -0.406 40.395 40.800 0.002 0.000 0.961 44 D HN 0.599 8.990 8.370 0.035 0.000 0.470 45 E N -0.423 119.822 120.200 0.076 0.000 2.051 45 E HA -0.262 4.131 4.350 0.071 0.000 0.192 45 E C 2.298 178.943 176.600 0.074 0.000 0.991 45 E CA 3.096 59.536 56.400 0.067 0.000 0.799 45 E CB -0.403 29.319 29.700 0.038 0.000 0.748 45 E HN 0.230 8.613 8.360 0.057 0.011 0.449 46 D N 0.190 120.631 120.400 0.070 0.000 2.117 46 D HA -0.246 4.397 4.640 0.004 0.000 0.197 46 D C 2.198 178.533 176.300 0.057 0.000 0.987 46 D CA 3.024 57.048 54.000 0.039 0.000 0.829 46 D CB -0.376 40.440 40.800 0.026 0.000 0.961 46 D HN -0.380 8.031 8.370 0.069 0.000 0.460 47 F N 0.812 120.772 119.950 0.016 0.000 2.095 47 F HA -0.428 4.175 4.527 0.127 0.000 0.298 47 F C 1.079 176.932 175.800 0.087 0.000 1.104 47 F CA 3.497 61.547 58.000 0.083 0.000 1.232 47 F CB 0.404 39.438 39.000 0.056 0.000 0.987 47 F HN -0.054 8.413 8.300 0.278 0.000 0.475 48 K N -0.352 120.234 120.400 0.309 0.000 2.097 48 K HA -0.369 4.350 4.320 0.275 -0.234 0.206 48 K C 2.333 178.957 176.600 0.041 0.000 1.049 48 K CA 3.032 59.439 56.287 0.200 0.000 0.933 48 K CB -0.043 32.554 32.500 0.162 0.000 0.717 48 K HN -0.370 8.074 8.250 0.324 0.000 0.442 49 A N -1.094 121.721 122.820 -0.010 0.000 1.877 49 A HA -0.239 4.054 4.320 -0.045 0.000 0.216 49 A C 1.802 179.282 177.584 -0.175 0.000 1.186 49 A CA 2.705 54.700 52.037 -0.069 0.000 0.620 49 A CB -0.348 18.613 19.000 -0.064 0.000 0.822 49 A HN -0.617 7.544 8.150 0.018 0.000 0.443 50 V N -2.624 117.103 119.914 -0.313 0.000 2.307 50 V HA -0.366 3.473 4.120 -0.469 0.000 0.245 50 V C 1.795 177.446 176.094 -0.739 0.000 1.045 50 V CA 3.328 65.260 62.300 -0.613 0.000 1.024 50 V CB 0.409 31.691 31.823 -0.901 0.000 0.651 50 V HN -0.281 7.748 8.190 -0.269 0.000 0.449 51 F N -2.522 117.210 119.950 -0.363 0.000 2.721 51 F HA 0.133 4.526 4.527 -0.223 0.000 0.301 51 F C 0.575 176.324 175.800 -0.085 0.000 1.096 51 F CA 0.033 57.852 58.000 -0.301 0.000 1.308 51 F CB 0.513 39.099 39.000 -0.690 0.000 1.086 51 F HN -0.122 7.913 8.300 -0.442 0.000 0.587 52 G N -0.420 108.411 108.800 0.052 0.000 2.153 52 G HA2 -0.387 3.646 3.960 0.049 0.000 0.252 52 G HA3 -0.387 3.618 3.960 0.076 0.000 0.252 52 G C -1.174 173.809 174.900 0.139 0.000 0.994 52 G CA 0.446 45.595 45.100 0.082 0.000 0.698 52 G HN -0.305 7.976 8.290 -0.015 0.000 0.521 53 M N -6.669 113.053 119.600 0.205 0.000 2.833 53 M HA 0.269 4.853 4.480 0.173 0.000 0.270 53 M C -1.870 174.618 176.300 0.313 0.000 1.209 53 M CA -1.086 54.353 55.300 0.231 0.000 0.826 53 M CB 2.281 35.032 32.600 0.250 0.000 1.657 53 M HN -0.944 7.432 8.290 0.220 0.046 0.492 54 T N -2.693 112.003 114.554 0.236 0.000 2.813 54 T HA 0.156 4.643 4.350 0.229 0.000 0.297 54 T C 1.442 176.242 174.700 0.167 0.000 1.036 54 T CA -1.729 60.487 62.100 0.194 0.000 1.044 54 T CB 1.840 70.758 68.868 0.083 0.000 0.993 54 T HN 0.117 8.468 8.240 0.184 0.000 0.535 55 R N 0.680 121.060 120.500 -0.200 0.000 2.103 55 R HA -0.464 3.389 4.340 -0.813 0.000 0.242 55 R C 2.219 178.450 176.300 -0.115 0.000 1.142 55 R CA 5.001 60.794 56.100 -0.512 0.000 0.960 55 R CB -0.542 29.353 30.300 -0.676 0.000 0.858 55 R HN 0.768 8.908 8.270 -0.217 0.000 0.439 56 S N -1.738 113.928 115.700 -0.057 0.000 2.370 56 S HA -0.237 4.221 4.470 -0.021 0.000 0.226 56 S C 1.344 175.975 174.600 0.053 0.000 1.033 56 S CA 3.120 61.316 58.200 -0.006 0.000 1.011 56 S CB -0.672 62.526 63.200 -0.005 0.000 0.852 56 S HN -0.132 8.126 8.310 -0.071 0.010 0.457 57 A N 1.267 124.145 122.820 0.097 0.000 1.877 57 A HA -0.226 4.144 4.320 0.083 0.000 0.216 57 A C 2.391 180.073 177.584 0.163 0.000 1.186 57 A CA 2.508 54.619 52.037 0.123 0.000 0.620 57 A CB -0.611 18.477 19.000 0.147 0.000 0.822 57 A HN -0.671 7.536 8.150 0.095 0.000 0.443 58 F N 0.631 120.621 119.950 0.068 0.000 2.202 58 F HA -0.349 4.220 4.527 0.070 0.000 0.301 58 F C 1.633 177.442 175.800 0.014 0.000 1.082 58 F CA 3.015 61.057 58.000 0.069 0.000 1.313 58 F CB 0.326 39.435 39.000 0.181 0.000 1.024 58 F HN -0.167 8.359 8.300 0.377 0.000 0.495 59 A N -3.237 119.678 122.820 0.159 0.000 2.172 59 A HA -0.220 4.137 4.320 0.061 0.000 0.216 59 A C 0.529 178.109 177.584 -0.007 0.000 1.154 59 A CA 1.909 53.979 52.037 0.056 0.000 0.701 59 A CB -0.641 18.380 19.000 0.034 0.000 0.789 59 A HN -0.331 7.902 8.150 0.180 0.025 0.465 60 N N -3.484 115.211 118.700 -0.008 0.000 2.463 60 N HA -0.026 4.705 4.740 -0.015 0.000 0.181 60 N C 0.211 175.691 175.510 -0.051 0.000 1.078 60 N CA 0.385 53.423 53.050 -0.020 0.000 0.902 60 N CB 0.424 38.911 38.487 -0.000 0.000 0.970 60 N HN -0.536 7.693 8.380 0.016 0.161 0.451 61 L N 0.965 122.119 121.223 -0.115 0.000 2.464 61 L HA 0.102 4.386 4.340 -0.094 0.000 0.264 61 L C -2.064 174.743 176.870 -0.105 0.000 1.199 61 L CA -1.560 53.194 54.840 -0.144 0.000 0.818 61 L CB -0.754 41.126 42.059 -0.298 0.000 1.102 61 L HN -0.719 7.267 8.230 -0.145 0.158 0.473 62 P HA -0.029 4.402 4.420 0.018 0.000 0.266 62 P C 0.327 177.627 177.300 -0.001 0.000 1.193 62 P CA 0.093 63.199 63.100 0.008 0.000 0.770 62 P CB 0.555 32.288 31.700 0.054 0.000 0.836 63 L N 0.709 121.948 121.223 0.026 0.000 2.042 63 L HA -0.256 4.037 4.340 -0.078 0.000 0.210 63 L C 2.028 178.852 176.870 -0.077 0.000 1.076 63 L CA 3.630 58.439 54.840 -0.052 0.000 0.749 63 L CB -0.399 41.606 42.059 -0.091 0.000 0.893 63 L HN 0.283 8.548 8.230 0.058 0.000 0.432 64 W N -2.759 118.532 121.300 -0.015 0.000 2.374 64 W HA -0.306 4.367 4.660 0.021 0.000 0.288 64 W C 2.185 178.716 176.519 0.020 0.000 1.218 64 W CA 3.265 60.613 57.345 0.005 0.000 1.245 64 W CB -0.796 28.658 29.460 -0.009 0.000 1.126 64 W HN -0.040 8.341 8.180 0.336 0.000 0.545 65 K N -0.054 120.453 120.400 0.178 0.000 2.103 65 K HA -0.335 4.096 4.320 0.184 0.000 0.204 65 K C 2.103 178.689 176.600 -0.023 0.000 1.052 65 K CA 3.100 59.444 56.287 0.094 0.000 0.945 65 K CB -0.256 32.254 32.500 0.015 0.000 0.722 65 K HN -0.629 7.600 8.250 0.163 0.119 0.443 66 Q N -1.019 118.679 119.800 -0.170 0.000 2.096 66 Q HA -0.455 3.512 4.340 -0.621 0.000 0.204 66 Q C 2.263 178.301 176.000 0.064 0.000 0.982 66 Q CA 3.386 59.038 55.803 -0.251 0.000 0.850 66 Q CB -0.167 28.454 28.738 -0.194 0.000 0.901 66 Q HN -0.247 7.932 8.270 -0.153 0.000 0.422 67 Q N -0.694 119.130 119.800 0.039 0.000 2.050 67 Q HA -0.406 3.978 4.340 0.073 0.000 0.202 67 Q C 1.989 178.088 176.000 0.164 0.000 0.980 67 Q CA 3.287 59.129 55.803 0.065 0.000 0.840 67 Q CB -0.111 28.588 28.738 -0.066 0.000 0.898 67 Q HN -0.433 7.829 8.270 -0.012 0.000 0.424 68 H N 0.565 119.692 119.070 0.096 0.000 2.319 68 H HA -0.289 4.339 4.556 0.120 0.000 0.299 68 H C 2.373 177.785 175.328 0.140 0.000 1.092 68 H CA 3.540 59.659 56.048 0.120 0.000 1.302 68 H CB 0.534 30.371 29.762 0.126 0.000 1.373 68 H HN -0.390 8.062 8.280 0.287 0.000 0.497 69 L N -2.353 118.916 121.223 0.076 0.000 2.093 69 L HA -0.400 3.939 4.340 -0.002 0.000 0.208 69 L C 2.192 179.221 176.870 0.265 0.000 1.085 69 L CA 2.864 57.787 54.840 0.139 0.000 0.755 69 L CB -0.130 42.115 42.059 0.311 0.000 0.904 69 L HN 0.045 8.364 8.230 0.148 0.000 0.435 70 K N -0.962 119.591 120.400 0.255 0.000 2.025 70 K HA -0.360 4.224 4.320 0.440 0.000 0.207 70 K C 2.489 179.162 176.600 0.122 0.000 1.049 70 K CA 3.642 60.075 56.287 0.244 0.000 0.933 70 K CB -0.260 32.328 32.500 0.147 0.000 0.714 70 K HN -0.417 7.979 8.250 0.242 0.000 0.438 71 K N -0.931 119.504 120.400 0.059 0.000 2.097 71 K HA -0.229 4.201 4.320 -0.016 -0.119 0.206 71 K C 3.315 179.887 176.600 -0.047 0.000 1.049 71 K CA 3.163 59.454 56.287 0.007 0.000 0.933 71 K CB -0.140 32.400 32.500 0.066 0.000 0.717 71 K HN -0.233 8.065 8.250 0.080 0.000 0.442 72 E N -1.918 118.212 120.200 -0.118 0.000 2.209 72 E HA -0.192 4.090 4.350 -0.113 0.000 0.196 72 E C 1.188 177.736 176.600 -0.086 0.000 0.993 72 E CA 2.263 58.581 56.400 -0.136 0.000 0.819 72 E CB -0.515 29.043 29.700 -0.237 0.000 0.745 72 E HN -0.231 8.030 8.360 -0.165 0.000 0.477 73 K N -3.318 117.045 120.400 -0.062 0.000 2.387 73 K HA 0.076 4.312 4.320 -0.140 0.000 0.198 73 K C 0.128 176.655 176.600 -0.122 0.000 1.022 73 K CA -1.061 55.153 56.287 -0.122 0.000 1.128 73 K CB -0.162 32.200 32.500 -0.229 0.000 0.853 73 K HN -0.700 7.402 8.250 -0.013 0.140 0.523 74 G N -0.751 107.985 108.800 -0.106 0.000 2.160 74 G HA2 -0.427 3.440 3.960 -0.155 0.000 0.251 74 G HA3 -0.427 3.445 3.960 -0.148 0.000 0.251 74 G C -0.802 173.959 174.900 -0.232 0.000 1.008 74 G CA 0.850 45.858 45.100 -0.154 0.000 0.724 74 G HN -0.363 7.678 8.290 -0.086 0.197 0.514 75 L N -2.547 118.576 121.223 -0.166 0.000 2.286 75 L HA 0.465 4.639 4.340 -0.277 0.000 0.265 75 L C -1.078 175.722 176.870 -0.116 0.000 1.012 75 L CA -1.440 53.311 54.840 -0.148 0.000 0.818 75 L CB 2.307 44.409 42.059 0.072 0.000 1.337 75 L HN -0.375 7.762 8.230 -0.088 0.040 0.438 76 F N 0.000 119.992 119.950 0.070 0.000 0.000 76 F HA 0.000 4.554 4.527 0.045 0.000 0.000 76 F CA 0.000 58.029 58.000 0.048 0.000 0.000 76 F CB 0.000 39.019 39.000 0.032 0.000 0.000 76 F HN 0.000 8.394 8.300 0.157 0.000 0.000