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 3jua_1_B DATA FIRST_RESID 47 DATA SEQUENCE ETDLEALFNA VMNPKTANVP QTVPMRLRKL PDSFFKPPE 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 47 E HA 0.000 nan 4.350 nan 0.000 0.291 47 E C 0.000 176.612 176.600 0.020 0.000 1.382 47 E CA 0.000 56.409 56.400 0.015 0.000 0.976 47 E CB 0.000 29.709 29.700 0.014 0.000 0.812 48 T N -1.595 112.971 114.554 0.020 0.000 4.492 48 T HA 0.029 4.379 4.350 0.000 0.000 0.222 48 T C 0.815 175.539 174.700 0.039 0.000 0.836 48 T CA -0.156 61.960 62.100 0.027 0.000 0.900 48 T CB -0.011 68.869 68.868 0.020 0.000 1.399 48 T HN 0.093 nan 8.240 nan 0.000 0.877 49 D N 0.834 121.257 120.400 0.038 0.000 2.411 49 D HA -0.069 4.571 4.640 0.000 0.000 0.226 49 D C 1.721 178.059 176.300 0.062 0.000 0.988 49 D CA 0.613 54.638 54.000 0.041 0.000 0.938 49 D CB 0.143 40.963 40.800 0.032 0.000 0.883 49 D HN 0.765 nan 8.370 nan 0.000 0.525 50 L N -1.697 119.575 121.223 0.081 0.000 2.375 50 L HA 0.117 4.457 4.340 0.000 0.000 0.215 50 L C 1.947 178.941 176.870 0.207 0.000 1.108 50 L CA 0.554 55.477 54.840 0.138 0.000 0.830 50 L CB 0.008 42.148 42.059 0.136 0.000 0.959 50 L HN -0.281 nan 8.230 nan 0.000 0.457 51 E N 1.454 121.733 120.200 0.132 0.000 2.051 51 E HA -0.169 4.181 4.350 0.000 0.000 0.192 51 E C 2.289 178.981 176.600 0.154 0.000 0.991 51 E CA 1.500 57.980 56.400 0.134 0.000 0.799 51 E CB -0.157 29.581 29.700 0.063 0.000 0.748 51 E HN 0.669 nan 8.360 nan 0.000 0.449 52 A N 0.841 123.721 122.820 0.099 0.000 2.125 52 A HA -0.108 4.212 4.320 0.000 0.000 0.219 52 A C 2.229 179.849 177.584 0.061 0.000 1.156 52 A CA 0.695 52.774 52.037 0.070 0.000 0.671 52 A CB -0.464 18.562 19.000 0.044 0.000 0.794 52 A HN 0.187 nan 8.150 nan 0.000 0.459 53 L N -2.516 118.756 121.223 0.082 0.000 2.179 53 L HA -0.029 4.311 4.340 0.000 0.000 0.208 53 L C 2.057 178.858 176.870 -0.114 0.000 1.096 53 L CA 1.000 55.827 54.840 -0.023 0.000 0.779 53 L CB -0.195 41.837 42.059 -0.045 0.000 0.922 53 L HN 0.470 nan 8.230 nan 0.000 0.443 54 F N -0.489 119.466 119.950 0.009 0.000 2.530 54 F HA 0.005 4.532 4.527 0.000 0.000 0.292 54 F C 2.101 177.906 175.800 0.008 0.000 1.109 54 F CA 0.710 58.715 58.000 0.009 0.000 1.450 54 F CB -0.157 38.847 39.000 0.008 0.000 1.114 54 F HN 0.094 nan 8.300 nan 0.000 0.560 55 N N 0.109 118.906 118.700 0.163 0.000 2.300 55 N HA -0.074 4.666 4.740 0.000 0.000 0.179 55 N C 2.019 177.559 175.510 0.050 0.000 1.016 55 N CA 0.688 53.794 53.050 0.094 0.000 0.876 55 N CB -0.178 38.352 38.487 0.073 0.000 0.979 55 N HN 0.180 nan 8.380 nan 0.000 0.432 56 A N 0.740 123.577 122.820 0.028 0.000 1.940 56 A HA -0.106 4.214 4.320 0.000 0.000 0.219 56 A C 2.242 179.824 177.584 -0.003 0.000 1.176 56 A CA 1.414 53.454 52.037 0.004 0.000 0.631 56 A CB -0.423 18.570 19.000 -0.013 0.000 0.814 56 A HN 0.133 nan 8.150 nan 0.000 0.446 57 V N -2.185 117.723 119.914 -0.011 0.000 2.922 57 V HA 0.037 4.157 4.120 0.000 0.000 0.242 57 V C 2.150 178.254 176.094 0.017 0.000 1.094 57 V CA 1.619 63.912 62.300 -0.012 0.000 1.106 57 V CB 0.046 31.841 31.823 -0.047 0.000 0.799 57 V HN 0.500 nan 8.190 nan 0.000 0.474 58 M N -0.236 119.392 119.600 0.047 0.000 2.441 58 M HA 0.200 4.680 4.480 0.000 0.000 0.244 58 M C 1.341 177.674 176.300 0.054 0.000 1.122 58 M CA 1.229 56.570 55.300 0.069 0.000 1.041 58 M CB -0.513 32.166 32.600 0.131 0.000 1.438 58 M HN 0.300 nan 8.290 nan 0.000 0.484 59 N N -0.992 117.735 118.700 0.045 0.000 2.407 59 N HA 0.136 4.876 4.740 0.000 0.000 0.182 59 N C -1.469 174.055 175.510 0.024 0.000 1.079 59 N CA 0.140 53.212 53.050 0.036 0.000 0.882 59 N CB 0.424 38.935 38.487 0.040 0.000 1.106 59 N HN 0.248 nan 8.380 nan 0.000 0.461 60 P HA 0.184 nan 4.420 nan 0.000 0.269 60 P C 0.031 177.340 177.300 0.014 0.000 1.169 60 P CA 0.722 63.834 63.100 0.019 0.000 0.922 60 P CB 0.822 32.530 31.700 0.013 0.000 1.245 61 K N 0.532 120.939 120.400 0.012 0.000 2.826 61 K HA 0.205 4.525 4.320 0.000 0.000 0.206 61 K C 1.031 177.637 176.600 0.009 0.000 1.116 61 K CA 0.314 56.607 56.287 0.009 0.000 1.045 61 K CB -0.143 32.360 32.500 0.005 0.000 0.758 61 K HN -0.015 nan 8.250 nan 0.000 0.465 62 T N -2.803 111.758 114.554 0.012 0.000 2.904 62 T HA 0.305 4.655 4.350 0.000 0.000 0.243 62 T C 1.009 175.717 174.700 0.013 0.000 1.024 62 T CA 0.206 62.313 62.100 0.012 0.000 1.158 62 T CB -0.146 68.729 68.868 0.012 0.000 0.867 62 T HN 0.107 nan 8.240 nan 0.000 0.429 63 A N 3.642 126.472 122.820 0.017 0.000 2.477 63 A HA 0.463 4.783 4.320 0.000 0.000 0.246 63 A C 0.326 177.920 177.584 0.017 0.000 1.078 63 A CA -0.614 51.434 52.037 0.019 0.000 0.770 63 A CB -0.215 18.800 19.000 0.026 0.000 1.011 63 A HN 0.743 nan 8.150 nan 0.000 0.494 64 N N 1.687 120.396 118.700 0.015 0.000 2.462 64 N HA 0.418 5.158 4.740 0.000 0.000 0.242 64 N C -0.663 174.854 175.510 0.011 0.000 1.010 64 N CA -0.165 52.892 53.050 0.011 0.000 0.939 64 N CB 1.019 39.512 38.487 0.009 0.000 1.127 64 N HN 0.637 nan 8.380 nan 0.000 0.509 65 V N -0.725 119.195 119.914 0.009 0.000 3.102 65 V HA 0.740 4.860 4.120 0.000 0.000 0.312 65 V C -2.359 173.738 176.094 0.004 0.000 1.135 65 V CA -1.792 60.513 62.300 0.008 0.000 1.022 65 V CB 1.061 32.889 31.823 0.008 0.000 1.056 65 V HN 0.524 nan 8.190 nan 0.000 0.436 66 P HA 0.182 nan 4.420 nan 0.000 0.274 66 P C -0.623 176.676 177.300 -0.001 0.000 1.231 66 P CA -0.255 62.846 63.100 0.001 0.000 0.790 66 P CB 0.641 32.341 31.700 0.001 0.000 0.951 67 Q N 1.007 120.806 119.800 -0.002 0.000 2.255 67 Q HA 0.101 4.441 4.340 0.000 0.000 0.280 67 Q C -0.388 175.610 176.000 -0.004 0.000 1.068 67 Q CA 0.595 56.396 55.803 -0.003 0.000 0.911 67 Q CB 0.169 28.905 28.738 -0.003 0.000 1.157 67 Q HN 0.541 nan 8.270 nan 0.000 0.380 68 T N 1.844 116.394 114.554 -0.005 0.000 2.856 68 T HA 0.381 4.731 4.350 0.000 0.000 0.283 68 T C -1.195 173.501 174.700 -0.006 0.000 1.008 68 T CA -0.754 61.343 62.100 -0.006 0.000 0.997 68 T CB 1.554 70.418 68.868 -0.006 0.000 0.992 68 T HN 0.390 nan 8.240 nan 0.000 0.454 69 V N 7.977 127.887 119.914 -0.006 0.000 2.318 69 V HA 0.585 4.705 4.120 0.000 0.000 0.271 69 V C -2.064 174.029 176.094 -0.002 0.000 1.030 69 V CA -2.028 60.268 62.300 -0.007 0.000 0.844 69 V CB 0.665 32.483 31.823 -0.010 0.000 1.015 69 V HN 0.897 nan 8.190 nan 0.000 0.460 70 P HA 0.098 nan 4.420 nan 0.000 0.270 70 P C 0.794 178.112 177.300 0.029 0.000 1.227 70 P CA -0.207 62.902 63.100 0.015 0.000 0.788 70 P CB 0.674 32.374 31.700 0.001 0.000 0.926 71 M N 0.315 119.967 119.600 0.086 0.000 2.419 71 M HA 0.003 4.483 4.480 0.000 0.000 0.264 71 M C 1.799 178.215 176.300 0.192 0.000 1.082 71 M CA 1.191 56.573 55.300 0.137 0.000 1.119 71 M CB -0.831 31.924 32.600 0.259 0.000 1.398 71 M HN 0.369 nan 8.290 nan 0.000 0.453 72 R N -0.029 120.502 120.500 0.053 0.000 2.339 72 R HA 0.012 4.352 4.340 0.000 0.000 0.199 72 R C 0.725 176.991 176.300 -0.056 0.000 1.018 72 R CA 0.416 56.423 56.100 -0.154 0.000 1.036 72 R CB 0.045 30.110 30.300 -0.392 0.000 0.899 72 R HN 0.140 nan 8.270 nan 0.000 0.473 73 L N -0.206 121.007 121.223 -0.015 0.000 2.910 73 L HA 0.263 4.603 4.340 0.000 0.000 0.252 73 L C -0.231 176.630 176.870 -0.015 0.000 1.195 73 L CA 0.348 55.176 54.840 -0.021 0.000 1.003 73 L CB 0.271 42.316 42.059 -0.024 0.000 1.328 73 L HN -0.090 nan 8.230 nan 0.000 0.540 74 R N -0.657 119.836 120.500 -0.012 0.000 2.892 74 R HA 0.461 4.801 4.340 0.000 0.000 0.265 74 R C -0.301 175.976 176.300 -0.038 0.000 1.025 74 R CA -0.959 55.120 56.100 -0.035 0.000 0.982 74 R CB 1.327 31.588 30.300 -0.065 0.000 1.185 74 R HN -0.061 nan 8.270 nan 0.000 0.484 75 K N 2.602 122.975 120.400 -0.045 0.000 2.110 75 K HA 0.211 4.532 4.320 0.000 0.000 0.260 75 K C -0.520 176.037 176.600 -0.072 0.000 1.126 75 K CA 0.169 56.433 56.287 -0.038 0.000 1.005 75 K CB -0.196 32.288 32.500 -0.027 0.000 1.336 75 K HN 0.229 nan 8.250 nan 0.000 0.369 76 L N 2.878 124.046 121.223 -0.091 0.000 2.323 76 L HA 0.539 4.879 4.340 0.000 0.000 0.265 76 L C -1.776 175.072 176.870 -0.036 0.000 1.012 76 L CA -2.551 52.193 54.840 -0.160 0.000 0.820 76 L CB 0.850 42.606 42.059 -0.506 0.000 1.334 76 L HN 0.388 nan 8.230 nan 0.000 0.427 77 P HA 0.054 nan 4.420 nan 0.000 0.272 77 P C -0.691 176.678 177.300 0.115 0.000 1.248 77 P CA -0.187 62.950 63.100 0.061 0.000 0.799 77 P CB 0.617 32.358 31.700 0.069 0.000 0.997 78 D N -1.022 119.445 120.400 0.112 0.000 2.162 78 D HA -0.123 4.517 4.640 0.000 0.000 0.203 78 D C 1.858 178.250 176.300 0.154 0.000 0.967 78 D CA 1.370 55.461 54.000 0.151 0.000 0.840 78 D CB -1.014 39.847 40.800 0.103 0.000 0.972 78 D HN 0.378 nan 8.370 nan 0.000 0.482 79 S N 0.094 115.849 115.700 0.092 0.000 2.462 79 S HA -0.229 4.241 4.470 0.000 0.000 0.243 79 S C 1.704 176.299 174.600 -0.008 0.000 1.003 79 S CA 0.267 58.492 58.200 0.042 0.000 0.970 79 S CB -1.016 62.191 63.200 0.011 0.000 0.762 79 S HN 0.284 nan 8.310 nan 0.000 0.510 80 F N 1.057 120.904 119.950 -0.171 0.000 2.494 80 F HA 0.156 4.683 4.527 0.000 0.000 0.298 80 F C 0.708 176.074 175.800 -0.724 0.000 1.106 80 F CA 0.692 58.417 58.000 -0.458 0.000 1.452 80 F CB 0.011 38.637 39.000 -0.623 0.000 1.085 80 F HN 0.187 nan 8.300 nan 0.000 0.569 81 F N -0.628 119.393 119.950 0.119 0.000 2.781 81 F HA 0.292 4.819 4.527 0.000 0.000 0.322 81 F C 0.146 175.955 175.800 0.014 0.000 1.108 81 F CA -0.399 57.641 58.000 0.067 0.000 1.179 81 F CB 0.063 39.131 39.000 0.113 0.000 1.072 81 F HN -0.408 nan 8.300 nan 0.000 0.545 82 K N 2.089 122.547 120.400 0.098 0.000 2.432 82 K HA 0.332 4.652 4.320 0.000 0.000 0.226 82 K C -2.502 174.097 176.600 -0.001 0.000 1.057 82 K CA -1.700 54.622 56.287 0.058 0.000 1.034 82 K CB 0.572 33.107 32.500 0.059 0.000 1.561 82 K HN -0.125 nan 8.250 nan 0.000 0.492 83 P HA -0.019 nan 4.420 nan 0.000 0.267 83 P C -2.353 174.933 177.300 -0.022 0.000 1.195 83 P CA -0.691 62.388 63.100 -0.034 0.000 0.773 83 P CB -0.081 31.607 31.700 -0.020 0.000 0.837 84 P HA 0.381 nan 4.420 nan 0.000 0.284 84 P C -1.689 175.602 177.300 -0.014 0.000 1.292 84 P CA -0.695 62.393 63.100 -0.020 0.000 0.800 84 P CB 2.022 33.707 31.700 -0.025 0.000 1.188 85 E N 0.000 120.194 120.200 -0.010 0.000 2.725 85 E HA 0.000 4.350 4.350 0.000 0.000 0.291 85 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 85 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440