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 1jy2_1_Q DATA FIRST_RESID 35 DATA SEQUENCE GWPFCSDEDW NTKCPSGCRM KGLIDEVDQD FTSRINKLRD SLF 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 35 G C 0.000 174.719 174.900 -0.301 0.000 0.946 35 G CA 0.000 44.924 45.100 -0.293 0.000 0.502 36 W N 1.402 122.597 121.300 -0.176 0.000 2.089 36 W HA 0.430 5.087 4.660 -0.007 0.000 0.355 36 W C -0.915 175.430 176.519 -0.290 0.000 1.305 36 W CA -1.120 56.119 57.345 -0.178 0.000 1.281 36 W CB 0.306 29.684 29.460 -0.136 0.000 1.183 36 W HN 0.167 nan 8.180 nan 0.000 0.604 37 P HA 0.108 nan 4.420 nan 0.000 0.272 37 P C -1.043 176.196 177.300 -0.103 0.000 1.230 37 P CA -0.160 62.924 63.100 -0.028 0.000 0.788 37 P CB 0.458 32.209 31.700 0.086 0.000 0.949 38 F N -0.109 119.901 119.950 0.100 0.000 2.429 38 F HA 0.126 4.652 4.527 -0.001 0.000 0.348 38 F C 1.263 177.101 175.800 0.064 0.000 1.109 38 F CA -0.274 57.774 58.000 0.079 0.000 1.232 38 F CB 0.165 39.199 39.000 0.057 0.000 1.157 38 F HN 0.245 nan 8.300 nan 0.000 0.564 39 C N 1.895 121.329 119.300 0.224 0.000 2.700 39 C HA 0.412 4.870 4.460 -0.003 0.000 0.397 39 C C 0.623 175.697 174.990 0.139 0.000 1.301 39 C CA -0.815 58.292 59.018 0.149 0.000 2.219 39 C CB -0.136 27.684 27.740 0.133 0.000 2.699 39 C HN 0.906 nan 8.230 nan 0.000 0.669 40 S N 0.571 116.335 115.700 0.108 0.000 2.704 40 S HA 0.321 4.790 4.470 -0.003 0.000 0.305 40 S C 0.440 175.089 174.600 0.082 0.000 1.107 40 S CA -0.587 57.663 58.200 0.083 0.000 0.993 40 S CB 1.006 64.249 63.200 0.072 0.000 1.110 40 S HN 0.733 nan 8.310 nan 0.000 0.534 41 D N 0.961 121.395 120.400 0.057 0.000 2.218 41 D HA -0.132 4.506 4.640 -0.003 0.000 0.204 41 D C 1.757 178.117 176.300 0.100 0.000 0.976 41 D CA 1.505 55.538 54.000 0.055 0.000 0.853 41 D CB -0.016 40.795 40.800 0.019 0.000 0.939 41 D HN 0.915 nan 8.370 nan 0.000 0.481 42 E N 0.857 121.107 120.200 0.084 0.000 2.347 42 E HA -0.138 4.211 4.350 -0.003 0.000 0.196 42 E C 0.982 177.642 176.600 0.100 0.000 1.008 42 E CA 0.671 57.122 56.400 0.085 0.000 0.852 42 E CB 0.013 29.747 29.700 0.057 0.000 0.783 42 E HN 0.102 nan 8.360 nan 0.000 0.505 43 D N 0.603 121.073 120.400 0.116 0.000 2.224 43 D HA -0.112 4.527 4.640 -0.003 0.000 0.205 43 D C 0.282 176.666 176.300 0.141 0.000 0.965 43 D CA 0.277 54.338 54.000 0.101 0.000 0.852 43 D CB -0.264 40.591 40.800 0.092 0.000 0.947 43 D HN 0.300 nan 8.370 nan 0.000 0.494 44 W N 2.128 123.421 121.300 -0.011 0.000 2.231 44 W HA -0.146 4.515 4.660 0.002 0.000 0.341 44 W C 0.744 177.254 176.519 -0.014 0.000 1.298 44 W CA 0.362 57.699 57.345 -0.013 0.000 1.266 44 W CB 0.429 29.885 29.460 -0.007 0.000 1.172 44 W HN 0.137 nan 8.180 nan 0.000 0.568 45 N N 1.606 119.949 118.700 -0.595 0.000 2.921 45 N HA -0.208 4.530 4.740 -0.003 0.000 0.205 45 N C 0.924 176.282 175.510 -0.255 0.000 0.945 45 N CA 2.329 55.116 53.050 -0.438 0.000 1.048 45 N CB -1.247 37.121 38.487 -0.199 0.000 0.981 45 N HN 0.442 nan 8.380 nan 0.000 0.590 46 T N 0.533 114.986 114.554 -0.169 0.000 3.031 46 T HA 0.122 4.470 4.350 -0.003 0.000 0.254 46 T C 0.644 175.256 174.700 -0.146 0.000 1.060 46 T CA 0.763 62.791 62.100 -0.120 0.000 1.135 46 T CB 0.659 69.490 68.868 -0.061 0.000 0.896 46 T HN 0.158 nan 8.240 nan 0.000 0.472 47 K N 0.399 120.699 120.400 -0.166 0.000 2.378 47 K HA 0.659 4.978 4.320 -0.003 0.000 0.252 47 K C -1.435 175.007 176.600 -0.263 0.000 0.931 47 K CA -0.620 55.564 56.287 -0.172 0.000 0.794 47 K CB 2.131 34.562 32.500 -0.115 0.000 1.181 47 K HN 0.092 nan 8.250 nan 0.000 0.425 48 C N 1.662 120.803 119.300 -0.265 0.000 3.080 48 C HA 0.558 5.017 4.460 -0.003 0.000 0.307 48 C C -2.112 172.780 174.990 -0.165 0.000 1.311 48 C CA -1.397 57.416 59.018 -0.341 0.000 1.533 48 C CB 1.058 28.557 27.740 -0.401 0.000 1.970 48 C HN 0.734 nan 8.230 nan 0.000 0.467 49 P HA 0.277 nan 4.420 nan 0.000 0.272 49 P C -0.429 176.848 177.300 -0.038 0.000 1.240 49 P CA -0.101 62.992 63.100 -0.012 0.000 0.791 49 P CB 0.349 32.091 31.700 0.070 0.000 0.978 50 S N -0.362 115.325 115.700 -0.021 0.000 2.549 50 S HA 0.207 4.675 4.470 -0.003 0.000 0.286 50 S C 1.732 176.323 174.600 -0.013 0.000 1.314 50 S CA 0.068 58.255 58.200 -0.022 0.000 1.062 50 S CB 0.047 63.242 63.200 -0.008 0.000 0.865 50 S HN 0.595 nan 8.310 nan 0.000 0.498 51 G N 2.900 111.688 108.800 -0.019 0.000 2.448 51 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.219 51 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.219 51 G C 1.458 176.355 174.900 -0.005 0.000 1.127 51 G CA 0.889 45.981 45.100 -0.013 0.000 0.766 51 G HN 0.820 nan 8.290 nan 0.000 0.552 52 C N -0.292 119.006 119.300 -0.003 0.000 2.450 52 C HA 0.134 4.592 4.460 -0.003 0.000 0.279 52 C C 2.798 177.791 174.990 0.005 0.000 1.335 52 C CA 0.735 59.754 59.018 0.002 0.000 1.749 52 C CB -0.468 27.274 27.740 0.003 0.000 1.963 52 C HN 0.495 nan 8.230 nan 0.000 0.501 53 R N 1.050 121.555 120.500 0.008 0.000 2.075 53 R HA -0.012 4.326 4.340 -0.003 0.000 0.232 53 R C 2.038 178.346 176.300 0.014 0.000 1.126 53 R CA 1.898 58.006 56.100 0.014 0.000 0.963 53 R CB -0.577 29.736 30.300 0.021 0.000 0.858 53 R HN 0.255 nan 8.270 nan 0.000 0.435 54 M N 0.526 120.135 119.600 0.015 0.000 2.175 54 M HA -0.057 4.422 4.480 -0.003 0.000 0.264 54 M C 1.936 178.241 176.300 0.008 0.000 1.063 54 M CA 1.521 56.832 55.300 0.018 0.000 1.119 54 M CB -0.912 31.700 32.600 0.020 0.000 1.377 54 M HN 0.009 nan 8.290 nan 0.000 0.415 55 K N 0.513 120.916 120.400 0.004 0.000 2.097 55 K HA -0.036 4.283 4.320 -0.003 0.000 0.206 55 K C 1.971 178.569 176.600 -0.003 0.000 1.049 55 K CA 1.735 58.022 56.287 0.000 0.000 0.933 55 K CB -1.000 31.500 32.500 0.000 0.000 0.717 55 K HN 0.329 nan 8.250 nan 0.000 0.442 56 G N 0.535 109.334 108.800 -0.002 0.000 2.418 56 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.217 56 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.217 56 G C 1.497 176.388 174.900 -0.015 0.000 1.158 56 G CA 0.943 46.039 45.100 -0.007 0.000 0.771 56 G HN 0.306 nan 8.290 nan 0.000 0.545 57 L N -0.041 121.175 121.223 -0.012 0.000 2.109 57 L HA 0.090 4.429 4.340 -0.003 0.000 0.207 57 L C 2.785 179.631 176.870 -0.040 0.000 1.086 57 L CA 0.376 55.202 54.840 -0.024 0.000 0.760 57 L CB -0.293 41.761 42.059 -0.009 0.000 0.910 57 L HN 0.175 nan 8.230 nan 0.000 0.437 58 I N -0.080 120.476 120.570 -0.024 0.000 2.226 58 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 58 I C 2.063 178.154 176.117 -0.043 0.000 1.100 58 I CA 1.221 62.505 61.300 -0.027 0.000 1.374 58 I CB -0.318 37.679 38.000 -0.005 0.000 1.057 58 I HN 0.242 nan 8.210 nan 0.000 0.413 59 D N 0.415 120.796 120.400 -0.032 0.000 2.144 59 D HA -0.217 4.421 4.640 -0.003 0.000 0.200 59 D C 2.017 178.284 176.300 -0.056 0.000 0.978 59 D CA 1.099 55.080 54.000 -0.032 0.000 0.833 59 D CB -0.187 40.602 40.800 -0.018 0.000 0.961 59 D HN 0.402 nan 8.370 nan 0.000 0.470 60 E N 0.428 120.588 120.200 -0.066 0.000 2.077 60 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 60 E C 1.999 178.504 176.600 -0.159 0.000 0.989 60 E CA 0.788 57.136 56.400 -0.086 0.000 0.800 60 E CB 0.157 29.814 29.700 -0.073 0.000 0.746 60 E HN 0.002 nan 8.360 nan 0.000 0.452 61 V N 1.198 120.984 119.914 -0.214 0.000 2.358 61 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 61 V C 2.037 177.855 176.094 -0.460 0.000 1.047 61 V CA 2.161 64.198 62.300 -0.438 0.000 1.035 61 V CB -0.555 31.030 31.823 -0.397 0.000 0.658 61 V HN 0.362 nan 8.190 nan 0.000 0.452 62 D N -0.627 119.659 120.400 -0.190 0.000 2.117 62 D HA -0.225 4.414 4.640 -0.003 0.000 0.197 62 D C 2.160 178.448 176.300 -0.021 0.000 0.987 62 D CA 1.296 55.266 54.000 -0.051 0.000 0.829 62 D CB -0.027 40.774 40.800 0.001 0.000 0.961 62 D HN 0.363 nan 8.370 nan 0.000 0.460 63 Q N 0.524 120.294 119.800 -0.051 0.000 2.079 63 Q HA -0.141 4.198 4.340 -0.003 0.000 0.200 63 Q C 1.455 177.448 176.000 -0.012 0.000 0.974 63 Q CA 1.921 57.712 55.803 -0.019 0.000 0.840 63 Q CB -0.520 28.203 28.738 -0.026 0.000 0.898 63 Q HN 0.353 nan 8.270 nan 0.000 0.430 64 D N -1.339 119.014 120.400 -0.078 0.000 2.117 64 D HA -0.154 4.485 4.640 -0.003 0.000 0.197 64 D C 1.236 177.611 176.300 0.124 0.000 0.987 64 D CA 1.155 55.130 54.000 -0.042 0.000 0.829 64 D CB -0.107 40.596 40.800 -0.162 0.000 0.961 64 D HN 0.271 nan 8.370 nan 0.000 0.460 65 F N 0.701 120.656 119.950 0.008 0.000 2.163 65 F HA -0.028 4.497 4.527 -0.003 0.000 0.297 65 F C 2.802 178.608 175.800 0.011 0.000 1.094 65 F CA 1.518 59.523 58.000 0.009 0.000 1.290 65 F CB -1.520 37.486 39.000 0.010 0.000 1.017 65 F HN 0.114 nan 8.300 nan 0.000 0.483 66 T N -3.280 111.398 114.554 0.207 0.000 2.777 66 T HA -0.185 4.163 4.350 -0.003 0.000 0.266 66 T C 2.277 177.032 174.700 0.091 0.000 1.040 66 T CA 1.491 63.663 62.100 0.120 0.000 1.141 66 T CB -0.925 67.993 68.868 0.084 0.000 0.868 66 T HN 0.197 nan 8.240 nan 0.000 0.444 67 S N 1.177 116.927 115.700 0.083 0.000 2.368 67 S HA -0.097 4.371 4.470 -0.003 0.000 0.225 67 S C 2.345 176.984 174.600 0.064 0.000 1.030 67 S CA 0.954 59.190 58.200 0.061 0.000 0.999 67 S CB -0.385 62.843 63.200 0.046 0.000 0.844 67 S HN 0.595 nan 8.310 nan 0.000 0.459 68 R N 0.088 120.643 120.500 0.090 0.000 2.092 68 R HA 0.139 4.477 4.340 -0.003 0.000 0.231 68 R C 2.280 178.608 176.300 0.046 0.000 1.119 68 R CA 1.505 57.649 56.100 0.073 0.000 0.970 68 R CB -0.379 29.986 30.300 0.109 0.000 0.864 68 R HN 0.453 nan 8.270 nan 0.000 0.440 69 I N 1.204 121.807 120.570 0.055 0.000 2.252 69 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 69 I C 1.595 177.736 176.117 0.039 0.000 1.102 69 I CA 1.091 62.411 61.300 0.034 0.000 1.385 69 I CB -0.226 37.799 38.000 0.042 0.000 1.064 69 I HN 0.176 nan 8.210 nan 0.000 0.414 70 N N 0.990 119.719 118.700 0.048 0.000 2.244 70 N HA -0.152 4.587 4.740 -0.003 0.000 0.183 70 N C 1.692 177.224 175.510 0.035 0.000 1.016 70 N CA 1.134 54.214 53.050 0.049 0.000 0.866 70 N CB -0.184 38.331 38.487 0.047 0.000 0.980 70 N HN 0.389 nan 8.380 nan 0.000 0.430 71 K N 0.628 121.043 120.400 0.025 0.000 2.097 71 K HA 0.011 4.329 4.320 -0.003 0.000 0.205 71 K C 2.089 178.682 176.600 -0.012 0.000 1.050 71 K CA 0.633 56.926 56.287 0.010 0.000 0.938 71 K CB -0.140 32.366 32.500 0.011 0.000 0.718 71 K HN 0.124 nan 8.250 nan 0.000 0.442 72 L N 0.665 121.875 121.223 -0.022 0.000 2.046 72 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 72 L C 2.547 179.349 176.870 -0.113 0.000 1.077 72 L CA 1.258 56.058 54.840 -0.066 0.000 0.747 72 L CB -0.316 41.705 42.059 -0.063 0.000 0.896 72 L HN 0.141 nan 8.230 nan 0.000 0.432 73 R N -0.151 120.325 120.500 -0.040 0.000 2.081 73 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 73 R C 1.922 178.243 176.300 0.034 0.000 1.131 73 R CA 1.590 57.706 56.100 0.027 0.000 0.960 73 R CB -0.449 29.967 30.300 0.192 0.000 0.856 73 R HN 0.343 nan 8.270 nan 0.000 0.436 74 D N 0.065 120.486 120.400 0.035 0.000 2.149 74 D HA -0.105 4.533 4.640 -0.003 0.000 0.198 74 D C 1.921 178.219 176.300 -0.003 0.000 0.990 74 D CA 1.368 55.392 54.000 0.039 0.000 0.839 74 D CB -0.113 40.702 40.800 0.026 0.000 0.948 74 D HN 0.073 nan 8.370 nan 0.000 0.460 75 S N 0.022 115.687 115.700 -0.058 0.000 2.345 75 S HA 0.007 4.475 4.470 -0.003 0.000 0.219 75 S C 2.192 176.703 174.600 -0.149 0.000 1.031 75 S CA 0.335 58.485 58.200 -0.083 0.000 0.984 75 S CB -0.144 63.005 63.200 -0.085 0.000 0.874 75 S HN 0.209 nan 8.310 nan 0.000 0.451 76 L N 0.282 121.312 121.223 -0.321 0.000 2.093 76 L HA 0.040 4.378 4.340 -0.003 0.000 0.208 76 L C 0.120 176.705 176.870 -0.475 0.000 1.085 76 L CA 0.792 55.300 54.840 -0.555 0.000 0.755 76 L CB -0.046 41.404 42.059 -1.014 0.000 0.904 76 L HN 0.340 nan 8.230 nan 0.000 0.435 77 F N 0.000 119.950 119.950 0.000 0.000 2.286 77 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 77 F CA 0.000 58.000 58.000 0.000 0.000 1.383 77 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 77 F HN 0.000 nan 8.300 nan 0.000 0.574