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_N 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 3.993 3.960 0.055 0.000 0.244 35 G C 0.000 174.746 174.900 -0.257 0.000 0.946 35 G CA 0.000 44.936 45.100 -0.273 0.000 0.502 36 W N 1.539 122.771 121.300 -0.113 0.000 2.126 36 W HA 0.497 5.192 4.660 0.057 0.000 0.346 36 W C -0.954 175.472 176.519 -0.155 0.000 1.279 36 W CA -1.376 55.902 57.345 -0.111 0.000 1.259 36 W CB 0.426 29.821 29.460 -0.109 0.000 1.133 36 W HN 0.142 nan 8.180 nan 0.000 0.592 37 P HA 0.152 nan 4.420 nan 0.000 0.274 37 P C -0.994 176.332 177.300 0.043 0.000 1.237 37 P CA -0.260 62.905 63.100 0.109 0.000 0.793 37 P CB 0.591 32.377 31.700 0.144 0.000 0.977 38 F N 0.221 120.230 119.950 0.099 0.000 2.506 38 F HA 0.051 4.610 4.527 0.054 0.000 0.351 38 F C 1.292 177.131 175.800 0.066 0.000 1.136 38 F CA 0.030 58.078 58.000 0.079 0.000 1.298 38 F CB 0.258 39.292 39.000 0.056 0.000 1.145 38 F HN 0.286 nan 8.300 nan 0.000 0.593 39 C N 2.001 121.443 119.300 0.237 0.000 2.656 39 C HA 0.449 4.942 4.460 0.055 0.000 0.391 39 C C 0.494 175.584 174.990 0.166 0.000 1.300 39 C CA -0.816 58.300 59.018 0.163 0.000 2.302 39 C CB 0.097 27.927 27.740 0.151 0.000 2.655 39 C HN 0.873 nan 8.230 nan 0.000 0.656 40 S N 0.575 116.350 115.700 0.124 0.000 2.704 40 S HA 0.325 4.828 4.470 0.055 0.000 0.305 40 S C 0.468 175.126 174.600 0.097 0.000 1.107 40 S CA -0.567 57.691 58.200 0.096 0.000 0.993 40 S CB 0.949 64.195 63.200 0.077 0.000 1.110 40 S HN 0.725 nan 8.310 nan 0.000 0.534 41 D N 0.847 121.288 120.400 0.068 0.000 2.182 41 D HA -0.117 4.556 4.640 0.055 0.000 0.201 41 D C 1.451 177.818 176.300 0.111 0.000 0.986 41 D CA 1.321 55.361 54.000 0.067 0.000 0.847 41 D CB -0.062 40.754 40.800 0.027 0.000 0.942 41 D HN 0.721 nan 8.370 nan 0.000 0.467 42 E N 0.586 120.839 120.200 0.089 0.000 2.268 42 E HA -0.125 4.258 4.350 0.055 0.000 0.195 42 E C 1.326 177.986 176.600 0.100 0.000 0.995 42 E CA 0.465 56.916 56.400 0.086 0.000 0.836 42 E CB 0.112 29.846 29.700 0.057 0.000 0.763 42 E HN 0.261 nan 8.360 nan 0.000 0.491 43 D N 0.037 120.507 120.400 0.116 0.000 2.224 43 D HA -0.126 4.547 4.640 0.055 0.000 0.205 43 D C 0.447 176.826 176.300 0.131 0.000 0.965 43 D CA 0.259 54.318 54.000 0.097 0.000 0.852 43 D CB -0.156 40.699 40.800 0.092 0.000 0.947 43 D HN 0.213 nan 8.370 nan 0.000 0.494 44 W N 2.048 123.344 121.300 -0.007 0.000 2.257 44 W HA -0.140 4.548 4.660 0.046 0.000 0.337 44 W C 0.603 177.115 176.519 -0.012 0.000 1.321 44 W CA 0.390 57.729 57.345 -0.010 0.000 1.267 44 W CB 0.398 29.856 29.460 -0.003 0.000 1.187 44 W HN 0.146 nan 8.180 nan 0.000 0.565 45 N N 1.958 120.299 118.700 -0.598 0.000 2.941 45 N HA -0.190 4.583 4.740 0.055 0.000 0.201 45 N C 0.811 176.167 175.510 -0.257 0.000 0.944 45 N CA 2.155 54.945 53.050 -0.434 0.000 1.027 45 N CB -1.224 37.144 38.487 -0.199 0.000 0.992 45 N HN 0.448 nan 8.380 nan 0.000 0.585 46 T N 0.146 114.590 114.554 -0.183 0.000 3.034 46 T HA 0.164 4.547 4.350 0.055 0.000 0.248 46 T C 0.496 175.105 174.700 -0.151 0.000 1.040 46 T CA 0.605 62.627 62.100 -0.129 0.000 1.107 46 T CB 0.929 69.756 68.868 -0.067 0.000 0.932 46 T HN 0.116 nan 8.240 nan 0.000 0.474 47 K N 0.563 120.861 120.400 -0.171 0.000 2.397 47 K HA 0.669 5.022 4.320 0.055 0.000 0.253 47 K C -1.451 174.997 176.600 -0.253 0.000 0.932 47 K CA -0.594 55.589 56.287 -0.173 0.000 0.795 47 K CB 2.099 34.526 32.500 -0.121 0.000 1.159 47 K HN 0.094 nan 8.250 nan 0.000 0.424 48 C N 1.745 120.891 119.300 -0.256 0.000 2.971 48 C HA 0.571 5.064 4.460 0.055 0.000 0.310 48 C C -2.090 172.806 174.990 -0.158 0.000 1.285 48 C CA -1.403 57.423 59.018 -0.320 0.000 1.593 48 C CB 1.027 28.538 27.740 -0.383 0.000 2.076 48 C HN 0.736 nan 8.230 nan 0.000 0.472 49 P HA 0.282 nan 4.420 nan 0.000 0.272 49 P C -0.418 176.861 177.300 -0.036 0.000 1.240 49 P CA -0.088 63.005 63.100 -0.012 0.000 0.791 49 P CB 0.340 32.081 31.700 0.068 0.000 0.978 50 S N -0.358 115.330 115.700 -0.020 0.000 2.560 50 S HA 0.206 4.709 4.470 0.055 0.000 0.284 50 S C 1.714 176.306 174.600 -0.014 0.000 1.327 50 S CA 0.076 58.263 58.200 -0.022 0.000 1.055 50 S CB 0.069 63.264 63.200 -0.009 0.000 0.868 50 S HN 0.595 nan 8.310 nan 0.000 0.506 51 G N 2.811 111.599 108.800 -0.020 0.000 2.448 51 G HA2 -0.163 3.830 3.960 0.055 0.000 0.219 51 G HA3 -0.163 3.830 3.960 0.055 0.000 0.219 51 G C 1.490 176.387 174.900 -0.006 0.000 1.127 51 G CA 0.859 45.950 45.100 -0.014 0.000 0.766 51 G HN 0.824 nan 8.290 nan 0.000 0.552 52 C N -0.186 119.112 119.300 -0.004 0.000 2.440 52 C HA 0.099 4.592 4.460 0.055 0.000 0.278 52 C C 2.819 177.811 174.990 0.003 0.000 1.295 52 C CA 0.843 59.861 59.018 -0.001 0.000 1.738 52 C CB -0.497 27.243 27.740 0.001 0.000 1.987 52 C HN 0.492 nan 8.230 nan 0.000 0.492 53 R N 0.949 121.452 120.500 0.006 0.000 2.075 53 R HA -0.009 4.364 4.340 0.055 0.000 0.232 53 R C 2.032 178.339 176.300 0.012 0.000 1.126 53 R CA 1.898 58.004 56.100 0.011 0.000 0.963 53 R CB -0.613 29.698 30.300 0.019 0.000 0.858 53 R HN 0.257 nan 8.270 nan 0.000 0.435 54 M N 0.544 120.152 119.600 0.013 0.000 2.175 54 M HA -0.053 4.460 4.480 0.055 0.000 0.264 54 M C 1.946 178.250 176.300 0.006 0.000 1.063 54 M CA 1.547 56.857 55.300 0.016 0.000 1.119 54 M CB -0.934 31.677 32.600 0.018 0.000 1.377 54 M HN 0.011 nan 8.290 nan 0.000 0.415 55 K N 0.475 120.876 120.400 0.002 0.000 2.097 55 K HA -0.045 4.308 4.320 0.055 0.000 0.206 55 K C 1.973 178.569 176.600 -0.007 0.000 1.049 55 K CA 1.779 58.065 56.287 -0.002 0.000 0.933 55 K CB -1.021 31.477 32.500 -0.002 0.000 0.717 55 K HN 0.330 nan 8.250 nan 0.000 0.442 56 G N 0.664 109.460 108.800 -0.005 0.000 2.440 56 G HA2 -0.212 3.782 3.960 0.055 0.000 0.218 56 G HA3 -0.212 3.782 3.960 0.055 0.000 0.218 56 G C 1.508 176.397 174.900 -0.018 0.000 1.154 56 G CA 1.062 46.156 45.100 -0.010 0.000 0.767 56 G HN 0.310 nan 8.290 nan 0.000 0.552 57 L N -0.076 121.138 121.223 -0.015 0.000 2.093 57 L HA 0.060 4.433 4.340 0.055 0.000 0.208 57 L C 2.818 179.661 176.870 -0.045 0.000 1.085 57 L CA 0.497 55.322 54.840 -0.026 0.000 0.755 57 L CB -0.317 41.737 42.059 -0.010 0.000 0.904 57 L HN 0.178 nan 8.230 nan 0.000 0.435 58 I N -0.143 120.410 120.570 -0.030 0.000 2.252 58 I HA -0.278 3.926 4.170 0.055 0.000 0.245 58 I C 2.086 178.172 176.117 -0.051 0.000 1.102 58 I CA 1.140 62.419 61.300 -0.035 0.000 1.385 58 I CB -0.341 37.653 38.000 -0.010 0.000 1.064 58 I HN 0.246 nan 8.210 nan 0.000 0.414 59 D N 0.528 120.905 120.400 -0.038 0.000 2.117 59 D HA -0.238 4.435 4.640 0.055 0.000 0.197 59 D C 2.008 178.271 176.300 -0.061 0.000 0.987 59 D CA 1.255 55.232 54.000 -0.038 0.000 0.829 59 D CB -0.213 40.572 40.800 -0.024 0.000 0.961 59 D HN 0.410 nan 8.370 nan 0.000 0.460 60 E N 0.372 120.529 120.200 -0.072 0.000 2.051 60 E HA -0.136 4.247 4.350 0.055 0.000 0.192 60 E C 2.091 178.589 176.600 -0.169 0.000 0.991 60 E CA 0.762 57.106 56.400 -0.093 0.000 0.799 60 E CB 0.133 29.787 29.700 -0.077 0.000 0.748 60 E HN -0.011 nan 8.360 nan 0.000 0.449 61 V N 1.265 121.043 119.914 -0.227 0.000 2.295 61 V HA -0.262 3.892 4.120 0.055 0.000 0.246 61 V C 2.066 177.865 176.094 -0.491 0.000 1.049 61 V CA 2.298 64.319 62.300 -0.464 0.000 1.024 61 V CB -0.598 30.969 31.823 -0.426 0.000 0.648 61 V HN 0.377 nan 8.190 nan 0.000 0.447 62 D N -0.989 119.282 120.400 -0.215 0.000 2.144 62 D HA -0.208 4.465 4.640 0.055 0.000 0.199 62 D C 2.235 178.513 176.300 -0.037 0.000 0.984 62 D CA 0.996 54.953 54.000 -0.072 0.000 0.834 62 D CB -0.103 40.692 40.800 -0.008 0.000 0.955 62 D HN 0.307 nan 8.370 nan 0.000 0.465 63 Q N 0.544 120.306 119.800 -0.064 0.000 2.119 63 Q HA -0.184 4.190 4.340 0.055 0.000 0.201 63 Q C 1.499 177.487 176.000 -0.020 0.000 0.972 63 Q CA 1.653 57.439 55.803 -0.029 0.000 0.847 63 Q CB -0.323 28.395 28.738 -0.034 0.000 0.903 63 Q HN 0.364 nan 8.270 nan 0.000 0.433 64 D N -0.724 119.626 120.400 -0.084 0.000 2.097 64 D HA -0.128 4.546 4.640 0.055 0.000 0.195 64 D C 1.848 178.224 176.300 0.127 0.000 0.989 64 D CA 1.346 55.320 54.000 -0.044 0.000 0.827 64 D CB -0.354 40.345 40.800 -0.167 0.000 0.966 64 D HN 0.321 nan 8.370 nan 0.000 0.456 65 F N -0.104 119.848 119.950 0.003 0.000 2.146 65 F HA -0.130 4.404 4.527 0.012 0.000 0.298 65 F C 2.597 178.399 175.800 0.003 0.000 1.096 65 F CA 0.901 58.903 58.000 0.003 0.000 1.275 65 F CB -0.335 38.669 39.000 0.006 0.000 1.008 65 F HN -0.021 nan 8.300 nan 0.000 0.480 66 T N -0.904 113.769 114.554 0.198 0.000 2.708 66 T HA -0.233 4.150 4.350 0.055 0.000 0.266 66 T C 2.152 176.899 174.700 0.078 0.000 1.037 66 T CA 1.668 63.834 62.100 0.110 0.000 1.146 66 T CB -0.433 68.479 68.868 0.073 0.000 0.865 66 T HN 0.208 nan 8.240 nan 0.000 0.435 67 S N 0.594 116.336 115.700 0.071 0.000 2.368 67 S HA -0.106 4.397 4.470 0.055 0.000 0.225 67 S C 2.182 176.809 174.600 0.045 0.000 1.030 67 S CA 1.133 59.360 58.200 0.045 0.000 0.999 67 S CB -0.150 63.071 63.200 0.035 0.000 0.844 67 S HN 0.426 nan 8.310 nan 0.000 0.459 68 R N 0.147 120.692 120.500 0.075 0.000 2.092 68 R HA 0.100 4.473 4.340 0.055 0.000 0.231 68 R C 2.294 178.608 176.300 0.024 0.000 1.119 68 R CA 1.614 57.748 56.100 0.056 0.000 0.970 68 R CB -0.416 29.942 30.300 0.097 0.000 0.864 68 R HN 0.460 nan 8.270 nan 0.000 0.440 69 I N 1.215 121.805 120.570 0.034 0.000 2.315 69 I HA -0.270 3.933 4.170 0.055 0.000 0.248 69 I C 1.646 177.760 176.117 -0.006 0.000 1.117 69 I CA 1.024 62.330 61.300 0.009 0.000 1.404 69 I CB -0.275 37.739 38.000 0.023 0.000 1.071 69 I HN 0.178 nan 8.210 nan 0.000 0.419 70 N N 1.080 119.782 118.700 0.003 0.000 2.188 70 N HA -0.151 4.622 4.740 0.055 0.000 0.184 70 N C 1.729 177.205 175.510 -0.056 0.000 1.018 70 N CA 1.196 54.236 53.050 -0.016 0.000 0.858 70 N CB -0.185 38.303 38.487 0.002 0.000 0.989 70 N HN 0.398 nan 8.380 nan 0.000 0.426 71 K N 0.672 121.047 120.400 -0.042 0.000 2.097 71 K HA 0.026 4.379 4.320 0.055 0.000 0.205 71 K C 2.120 178.664 176.600 -0.093 0.000 1.050 71 K CA 0.567 56.819 56.287 -0.058 0.000 0.938 71 K CB -0.120 32.362 32.500 -0.031 0.000 0.718 71 K HN 0.115 nan 8.250 nan 0.000 0.442 72 L N 0.613 121.786 121.223 -0.082 0.000 2.046 72 L HA -0.177 4.196 4.340 0.055 0.000 0.208 72 L C 2.485 179.238 176.870 -0.195 0.000 1.077 72 L CA 1.285 56.065 54.840 -0.100 0.000 0.747 72 L CB -0.292 41.731 42.059 -0.060 0.000 0.896 72 L HN 0.134 nan 8.230 nan 0.000 0.432 73 R N -0.166 120.191 120.500 -0.238 0.000 2.081 73 R HA -0.162 4.211 4.340 0.055 0.000 0.235 73 R C 1.855 177.656 176.300 -0.831 0.000 1.131 73 R CA 1.533 57.300 56.100 -0.554 0.000 0.960 73 R CB -0.393 29.722 30.300 -0.308 0.000 0.856 73 R HN 0.318 nan 8.270 nan 0.000 0.436 74 D N -0.068 120.074 120.400 -0.429 0.000 2.218 74 D HA -0.119 4.554 4.640 0.055 0.000 0.204 74 D C 1.880 178.021 176.300 -0.264 0.000 0.976 74 D CA 1.623 55.431 54.000 -0.320 0.000 0.853 74 D CB -0.127 40.579 40.800 -0.157 0.000 0.939 74 D HN 0.250 nan 8.370 nan 0.000 0.481 75 S N -0.774 114.787 115.700 -0.231 0.000 2.496 75 S HA 0.043 4.546 4.470 0.055 0.000 0.224 75 S C 1.900 176.415 174.600 -0.141 0.000 0.996 75 S CA 0.143 58.257 58.200 -0.143 0.000 0.927 75 S CB -0.101 63.041 63.200 -0.098 0.000 0.774 75 S HN 0.185 nan 8.310 nan 0.000 0.524 76 L N -0.283 120.792 121.223 -0.246 0.000 2.357 76 L HA 0.432 4.805 4.340 0.055 0.000 0.211 76 L C 0.382 177.264 176.870 0.021 0.000 1.075 76 L CA 0.165 54.938 54.840 -0.112 0.000 0.830 76 L CB 0.175 42.200 42.059 -0.057 0.000 0.996 76 L HN 0.548 nan 8.230 nan 0.000 0.467 77 F N 0.000 119.951 119.950 0.001 0.000 2.286 77 F HA 0.000 4.559 4.527 0.053 0.000 0.279 77 F CA 0.000 58.001 58.000 0.001 0.000 1.383 77 F CB 0.000 39.001 39.000 0.001 0.000 1.145 77 F HN 0.000 nan 8.300 nan 0.000 0.574