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 1psb_1_D DATA FIRST_RESID 62 DATA SEQUENCE KRLRRSAHAR KETEFLRLKR TRLGLE 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 62 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 62 K C 0.000 176.596 176.600 -0.007 0.000 0.988 62 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 62 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 63 R N -0.372 120.122 120.500 -0.009 0.000 2.799 63 R HA 0.651 4.983 4.340 -0.013 0.000 0.270 63 R C -1.996 174.296 176.300 -0.014 0.000 1.010 63 R CA -1.018 55.074 56.100 -0.012 0.000 0.916 63 R CB 2.484 32.776 30.300 -0.012 0.000 1.228 63 R HN 0.051 8.316 8.270 -0.008 0.000 0.469 64 L N 0.718 121.929 121.223 -0.019 0.000 2.568 64 L HA 0.286 4.616 4.340 -0.017 0.000 0.257 64 L C -1.736 175.113 176.870 -0.035 0.000 1.024 64 L CA -0.554 54.272 54.840 -0.022 0.000 0.854 64 L CB 3.079 45.125 42.059 -0.021 0.000 1.460 64 L HN 0.078 8.294 8.230 -0.023 0.000 0.409 65 R N 3.629 124.105 120.500 -0.039 0.000 2.605 65 R HA 0.098 4.395 4.340 -0.071 0.000 0.271 65 R C -0.074 176.167 176.300 -0.097 0.000 1.418 65 R CA -0.226 55.833 56.100 -0.068 0.000 1.102 65 R CB -1.341 28.928 30.300 -0.051 0.000 1.131 65 R HN 0.387 8.640 8.270 -0.028 0.000 0.554 66 R N 6.929 127.371 120.500 -0.096 0.000 2.980 66 R HA -0.102 4.195 4.340 -0.071 0.000 0.285 66 R C -0.042 176.175 176.300 -0.139 0.000 1.072 66 R CA -0.118 55.926 56.100 -0.093 0.000 1.203 66 R CB -0.063 30.196 30.300 -0.069 0.000 1.163 66 R HN -0.189 8.009 8.270 -0.080 0.024 0.545 67 S N -2.101 113.537 115.700 -0.104 0.000 3.593 67 S HA -0.047 4.358 4.470 -0.110 0.000 0.224 67 S C -0.468 174.065 174.600 -0.112 0.000 1.333 67 S CA 0.640 58.780 58.200 -0.100 0.000 1.164 67 S CB -1.736 61.429 63.200 -0.058 0.000 1.281 67 S HN 0.332 8.598 8.310 -0.074 0.000 0.457 68 A N 2.033 124.730 122.820 -0.206 0.000 1.873 68 A HA -0.191 4.075 4.320 -0.090 0.000 0.215 68 A C 1.726 179.270 177.584 -0.066 0.000 1.186 68 A CA 2.273 54.204 52.037 -0.177 0.000 0.616 68 A CB -0.091 18.738 19.000 -0.285 0.000 0.823 68 A HN 0.105 7.986 8.150 -0.294 0.093 0.442 69 H N -1.953 117.104 119.070 -0.022 0.000 3.262 69 H HA 0.025 4.569 4.556 -0.020 0.000 0.270 69 H C 0.040 175.349 175.328 -0.032 0.000 1.431 69 H CA -2.762 53.271 56.048 -0.025 0.000 1.237 69 H CB -2.839 26.908 29.762 -0.026 0.000 1.443 69 H HN 0.156 8.132 8.280 -0.507 0.000 0.609 70 A N 0.749 123.601 122.820 0.053 0.000 1.283 70 A HA -0.571 3.752 4.320 0.005 0.000 0.229 70 A C 0.905 178.477 177.584 -0.020 0.000 0.488 70 A CA 2.722 54.766 52.037 0.012 0.000 1.094 70 A CB -1.055 17.952 19.000 0.012 0.000 1.470 70 A HN 0.573 8.646 8.150 0.043 0.103 0.723 71 R N -4.354 116.129 120.500 -0.029 0.000 1.196 71 R HA -0.518 3.781 4.340 -0.068 0.000 0.018 71 R C 0.972 177.180 176.300 -0.153 0.000 0.961 71 R CA 2.611 58.666 56.100 -0.075 0.000 1.985 71 R CB -1.999 28.262 30.300 -0.066 0.000 0.134 71 R HN 0.325 8.539 8.270 0.001 0.056 0.731 72 K N -1.467 118.861 120.400 -0.120 0.000 2.044 72 K HA -0.315 4.095 4.320 -0.186 -0.202 0.210 72 K C 2.049 178.513 176.600 -0.226 0.000 1.049 72 K CA 3.101 59.306 56.287 -0.138 0.000 0.927 72 K CB -0.335 32.158 32.500 -0.012 0.000 0.713 72 K HN -0.072 8.062 8.250 -0.069 0.074 0.443 73 E N -3.040 117.096 120.200 -0.107 0.000 2.015 73 E HA -0.159 4.231 4.350 0.068 0.000 0.191 73 E C 2.262 178.757 176.600 -0.174 0.000 0.991 73 E CA 2.874 59.243 56.400 -0.052 0.000 0.802 73 E CB -0.523 29.180 29.700 0.005 0.000 0.759 73 E HN 0.160 8.481 8.360 -0.064 0.000 0.447 74 T N -0.630 113.826 114.554 -0.164 0.000 2.759 74 T HA -0.367 3.935 4.350 -0.081 0.000 0.269 74 T C 2.158 176.718 174.700 -0.233 0.000 1.042 74 T CA 3.803 65.819 62.100 -0.140 0.000 1.140 74 T CB -0.787 68.029 68.868 -0.087 0.000 0.864 74 T HN 0.064 8.229 8.240 -0.124 0.000 0.455 75 E N 1.819 121.759 120.200 -0.432 0.000 2.219 75 E HA -0.341 3.854 4.350 -0.258 0.000 0.198 75 E C 1.546 177.873 176.600 -0.455 0.000 0.998 75 E CA 2.581 58.682 56.400 -0.498 0.000 0.818 75 E CB -0.784 28.543 29.700 -0.620 0.000 0.741 75 E HN 0.096 8.183 8.360 -0.455 0.000 0.477 76 F N -3.722 116.233 119.950 0.008 0.000 2.399 76 F HA 0.093 4.623 4.527 0.005 0.000 0.282 76 F C 1.386 177.190 175.800 0.006 0.000 1.027 76 F CA 0.371 58.375 58.000 0.006 0.000 1.333 76 F CB 0.554 39.557 39.000 0.005 0.000 1.132 76 F HN -0.504 7.155 8.300 -0.854 0.129 0.590 77 L N -1.909 119.379 121.223 0.108 0.000 2.465 77 L HA -0.270 4.129 4.340 0.099 0.000 0.224 77 L C 1.655 178.544 176.870 0.031 0.000 1.145 77 L CA 1.788 56.673 54.840 0.076 0.000 0.834 77 L CB -0.586 41.511 42.059 0.062 0.000 0.944 77 L HN 0.474 8.635 8.230 0.057 0.103 0.451 78 R N 0.878 121.380 120.500 0.002 0.000 2.113 78 R HA -0.349 3.986 4.340 -0.009 0.000 0.244 78 R C 2.073 178.379 176.300 0.010 0.000 1.142 78 R CA 3.559 59.657 56.100 -0.004 0.000 0.953 78 R CB -0.426 29.861 30.300 -0.021 0.000 0.860 78 R HN 0.363 8.480 8.270 -0.023 0.139 0.438 79 L N -6.025 115.212 121.223 0.024 0.000 2.141 79 L HA 0.001 4.351 4.340 0.017 0.000 0.209 79 L C 1.956 178.841 176.870 0.025 0.000 1.094 79 L CA 2.656 57.511 54.840 0.025 0.000 0.763 79 L CB -1.696 40.382 42.059 0.032 0.000 0.908 79 L HN -0.527 7.716 8.230 0.033 0.007 0.437 80 K N 0.412 120.831 120.400 0.031 0.000 2.025 80 K HA -0.277 4.058 4.320 0.025 0.000 0.207 80 K C 2.077 178.688 176.600 0.018 0.000 1.049 80 K CA 2.564 58.867 56.287 0.027 0.000 0.933 80 K CB -0.488 32.033 32.500 0.036 0.000 0.714 80 K HN -0.063 8.048 8.250 0.039 0.162 0.438 81 R N -1.826 118.683 120.500 0.015 0.000 2.103 81 R HA -0.300 4.044 4.340 0.008 0.000 0.242 81 R C 2.737 179.041 176.300 0.006 0.000 1.142 81 R CA 2.485 58.590 56.100 0.008 0.000 0.960 81 R CB -1.160 29.141 30.300 0.002 0.000 0.858 81 R HN 0.357 8.638 8.270 0.018 0.000 0.439 82 T N 2.277 116.835 114.554 0.006 0.000 2.708 82 T HA -0.334 4.018 4.350 0.002 0.000 0.266 82 T C 2.270 176.973 174.700 0.006 0.000 1.037 82 T CA 4.386 66.488 62.100 0.005 0.000 1.146 82 T CB -0.613 68.258 68.868 0.006 0.000 0.865 82 T HN 0.206 8.385 8.240 0.008 0.066 0.435 83 R N 0.962 121.468 120.500 0.009 0.000 2.096 83 R HA -0.255 4.090 4.340 0.008 0.000 0.235 83 R C 2.575 178.880 176.300 0.007 0.000 1.127 83 R CA 3.173 59.279 56.100 0.009 0.000 0.968 83 R CB -0.338 29.969 30.300 0.012 0.000 0.861 83 R HN 0.063 8.161 8.270 0.012 0.179 0.440 84 L N -2.459 118.768 121.223 0.007 0.000 2.072 84 L HA -0.096 4.248 4.340 0.006 0.000 0.205 84 L C 2.606 179.478 176.870 0.003 0.000 1.079 84 L CA 2.374 57.218 54.840 0.006 0.000 0.752 84 L CB -0.725 41.338 42.059 0.006 0.000 0.906 84 L HN 0.224 8.459 8.230 0.009 0.000 0.436 85 G N 0.182 108.984 108.800 0.003 0.000 2.442 85 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 85 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 85 G C 0.936 175.837 174.900 0.001 0.000 1.141 85 G CA 1.985 47.085 45.100 0.001 0.000 0.763 85 G HN 0.369 8.482 8.290 0.003 0.179 0.554 86 L N -0.237 120.987 121.223 0.002 0.000 2.275 86 L HA -0.125 4.215 4.340 0.001 0.000 0.215 86 L C -0.105 176.766 176.870 0.002 0.000 1.119 86 L CA 0.638 55.479 54.840 0.002 0.000 0.790 86 L CB 0.443 42.504 42.059 0.003 0.000 0.919 86 L HN -0.057 8.175 8.230 0.003 0.000 0.443 87 E N 0.000 120.201 120.200 0.002 0.000 2.725 87 E HA 0.000 4.351 4.350 0.002 0.000 0.291 87 E CA 0.000 56.401 56.400 0.002 0.000 0.976 87 E CB 0.000 29.701 29.700 0.001 0.000 0.812 87 E HN 0.000 8.184 8.360 0.002 0.177 0.440