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 2khw_1_A DATA FIRST_RESID 61 DATA SEQUENCE KITFPSDIDP QVFYELPEAV QKELLAEWKR TG 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 61 K HA 0.000 4.334 4.320 0.024 0.000 0.191 61 K C 0.000 176.583 176.600 -0.028 0.000 0.988 61 K CA 0.000 56.292 56.287 0.008 0.000 0.838 61 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 62 I N 4.097 124.634 120.570 -0.054 0.000 2.404 62 I HA 0.184 4.224 4.170 -0.218 0.000 0.293 62 I C -0.693 175.130 176.117 -0.490 0.000 0.992 62 I CA -0.317 60.831 61.300 -0.254 0.000 1.149 62 I CB 1.399 39.283 38.000 -0.193 0.000 1.315 62 I HN 0.238 8.453 8.210 0.007 0.000 0.446 63 T N 7.419 121.616 114.554 -0.594 0.000 2.779 63 T HA 0.203 4.321 4.350 -0.386 0.000 0.280 63 T C -1.183 172.989 174.700 -0.880 0.000 0.987 63 T CA -0.569 61.210 62.100 -0.536 0.000 0.966 63 T CB 1.230 69.929 68.868 -0.282 0.000 0.933 63 T HN 0.115 8.068 8.240 -0.479 0.000 0.442 64 F N 5.843 125.559 119.950 -0.390 0.000 2.469 64 F HA 0.320 4.117 4.527 -1.216 0.000 0.332 64 F C -1.878 173.539 175.800 -0.638 0.000 1.103 64 F CA -3.276 54.278 58.000 -0.744 0.000 0.979 64 F CB 0.706 39.349 39.000 -0.595 0.000 1.137 64 F HN 0.134 8.296 8.300 -0.229 0.000 0.463 65 P HA -0.096 4.120 4.420 -0.341 0.000 0.270 65 P C 0.473 177.632 177.300 -0.234 0.000 1.216 65 P CA -0.356 62.495 63.100 -0.415 0.000 0.788 65 P CB 0.602 32.032 31.700 -0.450 0.000 0.883 66 S N -0.737 114.868 115.700 -0.157 0.000 2.595 66 S HA -0.171 4.244 4.470 -0.093 0.000 0.235 66 S C -0.452 174.094 174.600 -0.089 0.000 0.974 66 S CA 1.840 59.979 58.200 -0.102 0.000 0.942 66 S CB -0.239 62.917 63.200 -0.074 0.000 0.766 66 S HN 0.303 8.522 8.310 -0.153 0.000 0.536 67 D N -1.660 118.677 120.400 -0.105 0.000 2.513 67 D HA 0.088 4.696 4.640 -0.054 0.000 0.222 67 D C -1.244 175.011 176.300 -0.075 0.000 1.210 67 D CA -0.197 53.763 54.000 -0.068 0.000 0.825 67 D CB 0.630 41.407 40.800 -0.038 0.000 1.037 67 D HN -0.296 7.893 8.370 -0.144 0.095 0.506 68 I N 1.406 121.893 120.570 -0.138 0.000 2.404 68 I HA 0.060 4.195 4.170 -0.059 0.000 0.293 68 I C -1.354 174.641 176.117 -0.205 0.000 0.992 68 I CA -1.854 59.355 61.300 -0.152 0.000 1.149 68 I CB 0.932 38.754 38.000 -0.296 0.000 1.315 68 I HN -0.566 7.438 8.210 -0.172 0.103 0.446 69 D N 7.122 127.424 120.400 -0.163 0.000 2.177 69 D HA 0.310 4.822 4.640 -0.213 0.000 0.247 69 D C -0.673 175.429 176.300 -0.330 0.000 1.063 69 D CA -3.282 50.599 54.000 -0.199 0.000 0.867 69 D CB 2.771 43.517 40.800 -0.090 0.000 1.168 69 D HN 0.133 8.454 8.370 -0.082 0.000 0.445 70 P HA -0.119 3.649 4.420 -1.087 0.000 0.220 70 P C 1.128 178.338 177.300 -0.150 0.000 1.152 70 P CA 1.701 64.442 63.100 -0.599 0.000 0.812 70 P CB 0.747 32.188 31.700 -0.433 0.000 0.792 71 Q N -1.061 118.725 119.800 -0.023 0.000 2.084 71 Q HA -0.257 4.188 4.340 0.175 0.000 0.202 71 Q C 2.398 178.437 176.000 0.065 0.000 0.978 71 Q CA 3.275 59.125 55.803 0.078 0.000 0.844 71 Q CB -0.222 28.539 28.738 0.039 0.000 0.898 71 Q HN -0.046 8.397 8.270 -0.069 -0.214 0.426 72 V N -1.842 118.086 119.914 0.024 0.000 2.951 72 V HA -0.347 3.795 4.120 0.036 0.000 0.255 72 V C 0.816 176.942 176.094 0.052 0.000 1.088 72 V CA 2.894 65.218 62.300 0.039 0.000 1.109 72 V CB 0.028 31.875 31.823 0.038 0.000 0.724 72 V HN -0.821 7.537 8.190 -0.007 -0.173 0.471 73 F N 0.307 120.156 119.950 -0.169 0.000 2.084 73 F HA -0.303 4.176 4.527 -0.080 0.000 0.296 73 F C 1.666 177.361 175.800 -0.175 0.000 1.111 73 F CA 3.588 61.464 58.000 -0.206 0.000 1.224 73 F CB 0.554 39.313 39.000 -0.402 0.000 0.991 73 F HN -0.899 7.303 8.300 0.043 0.124 0.471 74 Y N -5.078 115.258 120.300 0.060 0.000 2.483 74 Y HA -0.281 4.218 4.550 -0.086 0.000 0.291 74 Y C 1.131 176.984 175.900 -0.078 0.000 1.143 74 Y CA 2.422 60.506 58.100 -0.026 0.000 1.289 74 Y CB -0.915 37.577 38.460 0.052 0.000 0.983 74 Y HN -0.484 7.641 8.280 -0.258 0.000 0.556 75 E N -2.646 117.580 120.200 0.044 0.000 2.481 75 E HA -0.111 4.258 4.350 0.032 0.000 0.195 75 E C -0.166 176.401 176.600 -0.054 0.000 1.047 75 E CA 0.388 56.795 56.400 0.011 0.000 0.867 75 E CB 0.326 30.038 29.700 0.020 0.000 0.858 75 E HN -0.138 8.069 8.360 0.032 0.172 0.513 76 L N 0.517 121.652 121.223 -0.146 0.000 2.379 76 L HA 0.241 4.516 4.340 -0.109 0.000 0.269 76 L C -1.697 175.070 176.870 -0.171 0.000 1.084 76 L CA -2.559 52.175 54.840 -0.177 0.000 0.802 76 L CB -0.337 41.549 42.059 -0.288 0.000 1.175 76 L HN -0.302 7.610 8.230 -0.212 0.191 0.448 77 P HA 0.042 4.421 4.420 -0.069 0.000 0.268 77 P C -0.006 177.222 177.300 -0.119 0.000 1.208 77 P CA -0.537 62.507 63.100 -0.094 0.000 0.777 77 P CB 0.997 32.656 31.700 -0.069 0.000 0.875 78 E N 2.978 123.131 120.200 -0.079 0.000 2.031 78 E HA -0.413 3.886 4.350 -0.085 0.000 0.193 78 E C 2.053 178.609 176.600 -0.074 0.000 0.994 78 E CA 3.834 60.192 56.400 -0.070 0.000 0.800 78 E CB -0.262 29.419 29.700 -0.031 0.000 0.752 78 E HN 0.478 8.805 8.360 -0.056 0.000 0.447 79 A N -0.824 121.961 122.820 -0.058 0.000 1.927 79 A HA -0.215 4.078 4.320 -0.044 0.000 0.220 79 A C 2.125 179.666 177.584 -0.072 0.000 1.185 79 A CA 2.954 54.959 52.037 -0.053 0.000 0.639 79 A CB -1.133 17.841 19.000 -0.042 0.000 0.820 79 A HN 0.242 8.362 8.150 -0.050 0.000 0.451 80 V N -1.287 118.572 119.914 -0.091 0.000 2.548 80 V HA -0.450 3.620 4.120 -0.084 0.000 0.249 80 V C 1.803 177.805 176.094 -0.153 0.000 1.055 80 V CA 3.673 65.909 62.300 -0.106 0.000 1.065 80 V CB -0.171 31.589 31.823 -0.104 0.000 0.681 80 V HN -0.240 7.891 8.190 -0.091 0.005 0.462 81 Q N 0.621 120.297 119.800 -0.207 0.000 2.020 81 Q HA -0.395 3.653 4.340 -0.487 0.000 0.202 81 Q C 2.274 178.220 176.000 -0.090 0.000 0.982 81 Q CA 3.764 59.401 55.803 -0.278 0.000 0.838 81 Q CB -0.164 28.402 28.738 -0.286 0.000 0.899 81 Q HN 0.087 8.126 8.270 -0.184 0.121 0.423 82 K N -1.497 118.860 120.400 -0.070 0.000 2.032 82 K HA -0.354 3.954 4.320 -0.021 0.000 0.209 82 K C 2.557 179.101 176.600 -0.094 0.000 1.048 82 K CA 2.847 59.105 56.287 -0.050 0.000 0.927 82 K CB -0.702 31.776 32.500 -0.037 0.000 0.712 82 K HN 0.359 8.457 8.250 -0.077 0.106 0.441 83 E N -0.487 119.652 120.200 -0.102 0.000 2.085 83 E HA -0.308 3.982 4.350 -0.099 0.000 0.194 83 E C 2.836 179.309 176.600 -0.212 0.000 0.994 83 E CA 2.928 59.256 56.400 -0.119 0.000 0.801 83 E CB -0.190 29.455 29.700 -0.091 0.000 0.743 83 E HN -0.673 7.634 8.360 -0.089 0.000 0.453 84 L N -1.517 119.542 121.223 -0.274 0.000 2.109 84 L HA -0.280 3.734 4.340 -0.542 0.000 0.207 84 L C 2.283 178.496 176.870 -1.096 0.000 1.086 84 L CA 2.794 57.267 54.840 -0.611 0.000 0.760 84 L CB -0.153 41.667 42.059 -0.399 0.000 0.910 84 L HN -0.213 7.899 8.230 -0.189 0.005 0.437 85 L N -1.211 119.656 121.223 -0.593 0.000 2.093 85 L HA -0.408 3.657 4.340 -0.458 0.000 0.208 85 L C 2.264 179.014 176.870 -0.200 0.000 1.085 85 L CA 3.093 57.718 54.840 -0.358 0.000 0.755 85 L CB -0.417 41.625 42.059 -0.028 0.000 0.904 85 L HN 0.305 8.284 8.230 -0.294 0.074 0.435 86 A N -1.753 120.966 122.820 -0.169 0.000 1.972 86 A HA -0.352 3.942 4.320 -0.043 0.000 0.219 86 A C 2.016 179.549 177.584 -0.084 0.000 1.169 86 A CA 3.365 55.349 52.037 -0.088 0.000 0.635 86 A CB -1.015 17.942 19.000 -0.072 0.000 0.810 86 A HN 0.710 8.638 8.150 -0.180 0.113 0.446 87 E N -0.464 119.632 120.200 -0.174 0.000 2.107 87 E HA -0.148 4.184 4.350 -0.029 0.000 0.191 87 E C 2.118 178.759 176.600 0.067 0.000 0.982 87 E CA 2.383 58.731 56.400 -0.087 0.000 0.809 87 E CB -0.252 29.363 29.700 -0.142 0.000 0.756 87 E HN -0.479 7.580 8.360 -0.298 0.122 0.459 88 W N -1.985 119.302 121.300 -0.022 0.000 2.519 88 W HA -0.088 4.543 4.660 -0.049 0.000 0.266 88 W C 2.128 178.613 176.519 -0.055 0.000 1.253 88 W CA 1.246 58.558 57.345 -0.055 0.000 1.274 88 W CB -0.538 28.858 29.460 -0.106 0.000 1.114 88 W HN -0.341 7.564 8.180 -0.314 0.087 0.596 89 K N -2.118 118.369 120.400 0.146 0.000 2.099 89 K HA -0.170 4.194 4.320 0.073 0.000 0.203 89 K C 1.668 178.297 176.600 0.049 0.000 1.047 89 K CA 2.086 58.417 56.287 0.074 0.000 0.963 89 K CB 0.269 32.793 32.500 0.040 0.000 0.759 89 K HN -0.345 7.814 8.250 0.092 0.147 0.451 90 R N -2.462 118.061 120.500 0.039 0.000 2.091 90 R HA -0.215 4.137 4.340 0.019 0.000 0.238 90 R C 1.472 177.793 176.300 0.035 0.000 1.136 90 R CA 2.245 58.361 56.100 0.027 0.000 0.959 90 R CB -0.312 29.999 30.300 0.018 0.000 0.856 90 R HN -0.050 8.132 8.270 0.032 0.107 0.437 91 T N -1.782 112.805 114.554 0.055 0.000 2.976 91 T HA -0.015 4.356 4.350 0.034 0.000 0.257 91 T C 1.112 175.836 174.700 0.040 0.000 1.051 91 T CA 0.499 62.628 62.100 0.049 0.000 1.141 91 T CB 0.542 69.450 68.868 0.068 0.000 0.881 91 T HN -0.573 7.709 8.240 0.076 0.004 0.461 92 G N 0.000 108.833 108.800 0.055 0.000 0.000 92 G HA2 0.000 nan 3.960 nan 0.000 0.000 92 G HA3 0.000 4.086 3.960 0.033 -0.106 0.000 92 G CA 0.000 45.116 45.100 0.026 0.000 0.000 92 G HN 0.000 8.173 8.290 0.088 0.170 0.000