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 3hkz_1_Y DATA FIRST_RESID 38 DATA SEQUENCE IQDIELLMRN TEIWDNLLNG KITLEEAKKL FEDNYKEYEK RDSRR 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 38 I HA 0.000 nan 4.170 nan 0.000 0.288 38 I C 0.000 176.125 176.117 0.013 0.000 1.063 38 I CA 0.000 61.319 61.300 0.031 0.000 1.566 38 I CB 0.000 38.039 38.000 0.064 0.000 1.214 39 Q N 2.102 121.890 119.800 -0.019 0.000 2.460 39 Q HA -0.241 4.098 4.340 -0.000 0.000 0.311 39 Q C -0.635 175.321 176.000 -0.073 0.000 1.396 39 Q CA 0.748 56.506 55.803 -0.076 0.000 0.838 39 Q CB -0.894 27.810 28.738 -0.057 0.000 1.140 39 Q HN 0.508 nan 8.270 nan 0.000 0.415 40 D N 0.021 120.391 120.400 -0.049 0.000 2.336 40 D HA 0.113 4.753 4.640 -0.000 0.000 0.228 40 D C 1.445 177.676 176.300 -0.116 0.000 1.120 40 D CA 0.032 54.041 54.000 0.014 0.000 0.839 40 D CB 0.059 40.966 40.800 0.178 0.000 0.932 40 D HN 0.546 nan 8.370 nan 0.000 0.509 41 I N 0.527 120.851 120.570 -0.411 0.000 2.335 41 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 41 I C 1.925 177.867 176.117 -0.291 0.000 1.129 41 I CA 1.184 62.113 61.300 -0.618 0.000 1.402 41 I CB 0.077 37.736 38.000 -0.568 0.000 1.069 41 I HN -0.128 nan 8.210 nan 0.000 0.424 42 E N 0.636 120.737 120.200 -0.165 0.000 2.057 42 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 42 E C 1.985 178.565 176.600 -0.034 0.000 0.969 42 E CA 0.609 56.955 56.400 -0.091 0.000 0.812 42 E CB -0.329 29.335 29.700 -0.060 0.000 0.777 42 E HN 0.140 nan 8.360 nan 0.000 0.455 43 L N 0.183 121.399 121.223 -0.012 0.000 1.944 43 L HA -0.221 4.119 4.340 -0.000 0.000 0.218 43 L C 2.118 179.018 176.870 0.049 0.000 1.075 43 L CA 1.453 56.310 54.840 0.028 0.000 0.767 43 L CB -0.777 41.304 42.059 0.036 0.000 0.890 43 L HN 0.174 nan 8.230 nan 0.000 0.434 44 L N -1.551 119.717 121.223 0.074 0.000 2.046 44 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 44 L C 2.450 179.338 176.870 0.030 0.000 1.077 44 L CA 1.683 56.555 54.840 0.054 0.000 0.747 44 L CB -0.718 41.378 42.059 0.062 0.000 0.896 44 L HN 0.276 nan 8.230 nan 0.000 0.432 45 M N -1.167 118.464 119.600 0.051 0.000 2.088 45 M HA -0.321 4.159 4.480 -0.000 0.000 0.256 45 M C 2.378 178.815 176.300 0.229 0.000 1.071 45 M CA 1.828 57.190 55.300 0.102 0.000 1.097 45 M CB -0.501 32.090 32.600 -0.015 0.000 1.315 45 M HN 0.160 nan 8.290 nan 0.000 0.406 46 R N 0.067 120.652 120.500 0.141 0.000 2.200 46 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 46 R C 1.575 177.899 176.300 0.040 0.000 1.127 46 R CA 1.613 57.774 56.100 0.101 0.000 0.989 46 R CB -0.499 29.842 30.300 0.068 0.000 0.869 46 R HN 0.602 nan 8.270 nan 0.000 0.459 47 N N -0.687 118.014 118.700 0.001 0.000 2.124 47 N HA -0.127 4.613 4.740 -0.000 0.000 0.189 47 N C 1.665 176.939 175.510 -0.393 0.000 1.050 47 N CA 1.363 54.394 53.050 -0.030 0.000 0.848 47 N CB -0.484 38.018 38.487 0.023 0.000 1.027 47 N HN -0.063 nan 8.380 nan 0.000 0.435 48 T N 0.369 114.487 114.554 -0.726 0.000 3.077 48 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 48 T C 1.479 175.952 174.700 -0.380 0.000 1.146 48 T CA 0.973 62.501 62.100 -0.954 0.000 1.091 48 T CB -0.267 68.139 68.868 -0.770 0.000 0.892 48 T HN 0.241 nan 8.240 nan 0.000 0.533 49 E N -0.262 119.785 120.200 -0.255 0.000 2.076 49 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 49 E C 2.057 178.569 176.600 -0.146 0.000 0.979 49 E CA 0.619 56.834 56.400 -0.308 0.000 0.807 49 E CB -0.073 29.227 29.700 -0.668 0.000 0.761 49 E HN 0.596 nan 8.360 nan 0.000 0.454 50 I N 0.326 120.878 120.570 -0.030 0.000 2.099 50 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 50 I C 2.057 178.301 176.117 0.212 0.000 1.066 50 I CA 1.165 62.526 61.300 0.101 0.000 1.324 50 I CB -0.576 37.530 38.000 0.177 0.000 1.037 50 I HN 0.291 nan 8.210 nan 0.000 0.401 51 W N 1.306 122.588 121.300 -0.031 0.000 2.276 51 W HA -0.317 4.343 4.660 -0.000 0.000 0.307 51 W C 2.302 178.806 176.519 -0.026 0.000 1.240 51 W CA 1.379 58.712 57.345 -0.020 0.000 1.249 51 W CB -1.620 27.835 29.460 -0.008 0.000 1.140 51 W HN 0.367 nan 8.180 nan 0.000 0.519 52 D N 0.213 120.716 120.400 0.172 0.000 2.106 52 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 52 D C 1.445 177.777 176.300 0.052 0.000 0.997 52 D CA 1.936 55.981 54.000 0.075 0.000 0.834 52 D CB -0.300 40.497 40.800 -0.004 0.000 0.956 52 D HN 0.108 nan 8.370 nan 0.000 0.448 53 N N 0.325 119.047 118.700 0.036 0.000 2.381 53 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 53 N C 1.508 177.033 175.510 0.024 0.000 1.025 53 N CA 0.159 53.220 53.050 0.018 0.000 0.888 53 N CB -0.333 38.157 38.487 0.004 0.000 0.965 53 N HN 0.355 nan 8.380 nan 0.000 0.438 54 L N 0.066 121.312 121.223 0.039 0.000 2.693 54 L HA 0.039 4.378 4.340 -0.000 0.000 0.242 54 L C 0.772 177.656 176.870 0.022 0.000 1.157 54 L CA 0.135 54.989 54.840 0.022 0.000 0.929 54 L CB -0.054 42.010 42.059 0.009 0.000 1.103 54 L HN 0.090 nan 8.230 nan 0.000 0.430 55 L N -1.384 119.857 121.223 0.030 0.000 3.327 55 L HA 0.253 4.593 4.340 -0.000 0.000 0.168 55 L C 0.509 177.389 176.870 0.017 0.000 1.196 55 L CA 0.395 55.250 54.840 0.025 0.000 0.848 55 L CB 0.094 42.175 42.059 0.037 0.000 1.459 55 L HN 0.383 nan 8.230 nan 0.000 0.574 56 N N -2.384 116.326 118.700 0.017 0.000 3.704 56 N HA 0.496 5.236 4.740 -0.000 0.000 0.346 56 N C -0.317 175.197 175.510 0.007 0.000 1.289 56 N CA 0.024 53.080 53.050 0.010 0.000 0.660 56 N CB 0.411 38.904 38.487 0.010 0.000 3.327 56 N HN 0.105 nan 8.380 nan 0.000 0.479 57 G N -0.906 107.898 108.800 0.006 0.000 4.695 57 G HA2 0.319 4.278 3.960 -0.000 0.000 0.229 57 G HA3 0.319 4.278 3.960 -0.000 0.000 0.229 57 G C -1.641 173.262 174.900 0.005 0.000 2.630 57 G CA -0.455 44.647 45.100 0.003 0.000 0.626 57 G HN 0.303 nan 8.290 nan 0.000 0.234 58 K N 1.399 121.804 120.400 0.007 0.000 2.565 58 K HA 0.512 4.831 4.320 -0.000 0.000 0.249 58 K C 0.888 177.494 176.600 0.010 0.000 0.958 58 K CA -0.814 55.478 56.287 0.008 0.000 0.806 58 K CB 1.948 34.453 32.500 0.007 0.000 1.194 58 K HN 0.154 nan 8.250 nan 0.000 0.434 59 I N -0.208 120.368 120.570 0.010 0.000 4.381 59 I HA -0.457 3.713 4.170 -0.000 0.000 0.070 59 I C 1.906 178.032 176.117 0.014 0.000 0.586 59 I CA 2.589 63.897 61.300 0.012 0.000 1.055 59 I CB -2.281 35.726 38.000 0.011 0.000 0.943 59 I HN 0.760 nan 8.210 nan 0.000 0.171 60 T N 1.847 116.410 114.554 0.015 0.000 2.977 60 T HA -0.029 4.321 4.350 -0.000 0.000 0.271 60 T C 1.964 176.674 174.700 0.017 0.000 1.105 60 T CA 1.730 63.841 62.100 0.018 0.000 1.116 60 T CB -0.196 68.685 68.868 0.021 0.000 0.878 60 T HN 0.396 nan 8.240 nan 0.000 0.509 61 L N 0.368 121.600 121.223 0.013 0.000 1.956 61 L HA -0.150 4.190 4.340 -0.000 0.000 0.216 61 L C 2.823 179.705 176.870 0.021 0.000 1.073 61 L CA 2.387 57.234 54.840 0.011 0.000 0.762 61 L CB -0.751 41.313 42.059 0.008 0.000 0.889 61 L HN 0.367 nan 8.230 nan 0.000 0.433 62 E N 0.078 120.291 120.200 0.022 0.000 2.147 62 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 62 E C 2.026 178.644 176.600 0.030 0.000 1.005 62 E CA 1.707 58.123 56.400 0.027 0.000 0.810 62 E CB -0.209 29.504 29.700 0.021 0.000 0.736 62 E HN 0.565 nan 8.360 nan 0.000 0.460 63 E N 0.169 120.384 120.200 0.025 0.000 2.152 63 E HA -0.061 4.288 4.350 -0.000 0.000 0.192 63 E C 1.848 178.466 176.600 0.030 0.000 0.983 63 E CA 0.880 57.295 56.400 0.025 0.000 0.818 63 E CB 0.008 29.721 29.700 0.022 0.000 0.758 63 E HN 0.277 nan 8.360 nan 0.000 0.467 64 A N 0.733 123.572 122.820 0.031 0.000 2.238 64 A HA 0.042 4.362 4.320 -0.000 0.000 0.210 64 A C 1.792 179.420 177.584 0.074 0.000 1.179 64 A CA 0.220 52.278 52.037 0.034 0.000 0.827 64 A CB 0.146 19.153 19.000 0.011 0.000 0.856 64 A HN -0.043 nan 8.150 nan 0.000 0.488 65 K N 0.176 120.624 120.400 0.079 0.000 2.029 65 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 65 K C 1.979 178.654 176.600 0.125 0.000 1.042 65 K CA 1.216 57.584 56.287 0.134 0.000 0.949 65 K CB -0.148 32.410 32.500 0.097 0.000 0.740 65 K HN 0.357 nan 8.250 nan 0.000 0.442 66 K N 0.647 121.091 120.400 0.072 0.000 2.318 66 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 66 K C 1.323 177.950 176.600 0.045 0.000 1.044 66 K CA 1.390 57.705 56.287 0.047 0.000 0.932 66 K CB 0.052 32.571 32.500 0.031 0.000 0.734 66 K HN 0.024 nan 8.250 nan 0.000 0.473 67 L N -1.302 119.961 121.223 0.066 0.000 2.672 67 L HA 0.150 4.490 4.340 -0.000 0.000 0.236 67 L C 1.265 178.193 176.870 0.098 0.000 1.092 67 L CA 0.013 54.883 54.840 0.051 0.000 0.887 67 L CB 0.162 42.237 42.059 0.027 0.000 1.168 67 L HN 0.107 nan 8.230 nan 0.000 0.502 68 F N 0.191 120.127 119.950 -0.024 0.000 2.512 68 F HA 0.057 4.584 4.527 -0.000 0.000 0.296 68 F C 2.004 177.824 175.800 0.034 0.000 1.110 68 F CA 0.936 58.925 58.000 -0.018 0.000 1.446 68 F CB 0.329 39.320 39.000 -0.015 0.000 1.092 68 F HN -0.005 nan 8.300 nan 0.000 0.554 69 E N 0.185 120.396 120.200 0.018 0.000 2.045 69 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 69 E C 1.988 178.575 176.600 -0.022 0.000 0.968 69 E CA 1.086 57.471 56.400 -0.025 0.000 0.813 69 E CB -0.779 28.936 29.700 0.025 0.000 0.780 69 E HN 0.165 nan 8.360 nan 0.000 0.455 70 D N 0.745 121.137 120.400 -0.012 0.000 2.339 70 D HA -0.233 4.406 4.640 -0.000 0.000 0.189 70 D C 1.376 177.651 176.300 -0.041 0.000 1.022 70 D CA 1.376 55.361 54.000 -0.025 0.000 0.884 70 D CB -0.137 40.649 40.800 -0.023 0.000 0.916 70 D HN 0.126 nan 8.370 nan 0.000 0.453 71 N N -0.549 118.115 118.700 -0.061 0.000 2.216 71 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 71 N C 1.870 177.355 175.510 -0.041 0.000 1.017 71 N CA 0.465 53.460 53.050 -0.091 0.000 0.861 71 N CB -0.843 37.578 38.487 -0.109 0.000 0.986 71 N HN 0.494 nan 8.380 nan 0.000 0.428 72 Y N 1.937 122.131 120.300 -0.176 0.000 2.165 72 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 72 Y C 1.075 176.952 175.900 -0.039 0.000 1.155 72 Y CA 0.779 58.816 58.100 -0.106 0.000 1.164 72 Y CB 0.249 38.603 38.460 -0.176 0.000 0.978 72 Y HN -0.071 nan 8.280 nan 0.000 0.513 73 K N 1.063 121.537 120.400 0.125 0.000 2.668 73 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 73 K C 0.389 176.989 176.600 0.000 0.000 1.016 73 K CA 0.693 56.997 56.287 0.029 0.000 1.131 73 K CB -0.060 32.425 32.500 -0.024 0.000 0.891 73 K HN 0.604 nan 8.250 nan 0.000 0.499 74 E N -0.665 119.526 120.200 -0.015 0.000 2.399 74 E HA 0.052 4.402 4.350 -0.000 0.000 0.205 74 E C -0.116 176.360 176.600 -0.208 0.000 0.906 74 E CA 0.010 56.305 56.400 -0.175 0.000 0.998 74 E CB 0.249 29.748 29.700 -0.336 0.000 1.002 74 E HN 0.250 nan 8.360 nan 0.000 0.501 75 Y N 1.719 122.029 120.300 0.016 0.000 3.007 75 Y HA 0.048 4.598 4.550 -0.000 0.000 0.390 75 Y C 0.888 176.793 175.900 0.009 0.000 1.065 75 Y CA 0.157 58.263 58.100 0.009 0.000 1.845 75 Y CB 0.117 38.581 38.460 0.007 0.000 1.828 75 Y HN 0.068 nan 8.280 nan 0.000 0.458 76 E N -0.807 119.441 120.200 0.080 0.000 2.571 76 E HA 0.101 4.451 4.350 -0.000 0.000 0.222 76 E C -0.024 176.591 176.600 0.024 0.000 0.904 76 E CA -0.229 56.203 56.400 0.055 0.000 1.157 76 E CB 0.674 30.399 29.700 0.042 0.000 1.158 76 E HN 0.117 nan 8.360 nan 0.000 0.540 77 K N 1.239 121.640 120.400 0.003 0.000 6.750 77 K HA -0.138 4.182 4.320 -0.000 0.000 0.600 77 K C -1.351 175.244 176.600 -0.009 0.000 2.563 77 K CA 0.517 56.801 56.287 -0.006 0.000 2.004 77 K CB -0.001 32.503 32.500 0.007 0.000 2.501 77 K HN 0.246 nan 8.250 nan 0.000 0.183 78 R N 2.121 122.613 120.500 -0.013 0.000 2.854 78 R HA 0.497 4.837 4.340 -0.000 0.000 0.271 78 R C 0.136 176.431 176.300 -0.009 0.000 0.994 78 R CA -1.016 55.076 56.100 -0.012 0.000 0.945 78 R CB 1.204 31.494 30.300 -0.017 0.000 1.194 78 R HN 0.546 nan 8.270 nan 0.000 0.476 79 D N -0.328 120.068 120.400 -0.008 0.000 2.446 79 D HA 0.165 4.805 4.640 -0.000 0.000 0.288 79 D C 0.259 176.555 176.300 -0.006 0.000 1.195 79 D CA -0.142 53.855 54.000 -0.006 0.000 1.095 79 D CB 1.011 41.809 40.800 -0.005 0.000 1.153 79 D HN 0.278 nan 8.370 nan 0.000 0.568 80 S N -1.022 114.674 115.700 -0.005 0.000 2.298 80 S HA 0.155 4.625 4.470 -0.000 0.000 0.245 80 S C 0.414 175.011 174.600 -0.005 0.000 1.230 80 S CA -0.089 58.108 58.200 -0.005 0.000 1.009 80 S CB 0.468 63.666 63.200 -0.004 0.000 1.019 80 S HN 0.293 nan 8.310 nan 0.000 0.459 81 R N 0.584 121.081 120.500 -0.005 0.000 3.220 81 R HA 0.447 4.787 4.340 -0.000 0.000 0.324 81 R C -0.556 175.742 176.300 -0.004 0.000 1.283 81 R CA -0.130 55.967 56.100 -0.005 0.000 1.387 81 R CB -0.105 30.192 30.300 -0.005 0.000 1.413 81 R HN 0.486 nan 8.270 nan 0.000 0.610 82 R N 0.000 120.498 120.500 -0.004 0.000 2.786 82 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 82 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 82 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 82 R HN 0.000 nan 8.270 nan 0.000 0.535