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 2khu_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 4.329 4.320 0.015 0.000 0.191 61 K C 0.000 176.579 176.600 -0.034 0.000 0.988 61 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 61 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 62 I N 3.723 124.257 120.570 -0.060 0.000 2.392 62 I HA 0.182 4.243 4.170 -0.182 0.000 0.295 62 I C -0.610 175.270 176.117 -0.396 0.000 0.985 62 I CA -0.393 60.772 61.300 -0.225 0.000 1.221 62 I CB 1.333 39.190 38.000 -0.238 0.000 1.366 62 I HN 0.218 8.423 8.210 -0.008 0.000 0.467 63 T N 3.837 118.092 114.554 -0.499 0.000 2.815 63 T HA 0.189 4.334 4.350 -0.341 0.000 0.289 63 T C -0.574 173.657 174.700 -0.782 0.000 1.000 63 T CA -1.097 60.723 62.100 -0.466 0.000 0.958 63 T CB 1.481 70.197 68.868 -0.254 0.000 0.944 63 T HN 0.033 8.032 8.240 -0.401 0.000 0.442 64 F N 4.736 124.433 119.950 -0.421 0.000 2.408 64 F HA 0.261 3.909 4.527 -1.464 0.000 0.344 64 F C -1.432 173.934 175.800 -0.723 0.000 1.112 64 F CA -2.786 54.723 58.000 -0.818 0.000 1.096 64 F CB 0.291 38.964 39.000 -0.545 0.000 1.129 64 F HN 0.170 8.340 8.300 -0.217 0.000 0.486 65 P HA -0.095 4.065 4.420 -0.432 0.000 0.269 65 P C 0.493 177.637 177.300 -0.260 0.000 1.205 65 P CA -0.328 62.474 63.100 -0.496 0.000 0.780 65 P CB 0.590 31.980 31.700 -0.516 0.000 0.858 66 S N 0.368 115.962 115.700 -0.177 0.000 2.595 66 S HA -0.244 4.167 4.470 -0.098 0.000 0.235 66 S C -0.258 174.288 174.600 -0.089 0.000 0.974 66 S CA 2.307 60.442 58.200 -0.109 0.000 0.942 66 S CB -0.080 63.071 63.200 -0.082 0.000 0.766 66 S HN 0.322 8.525 8.310 -0.178 0.000 0.536 67 D N -0.628 119.712 120.400 -0.101 0.000 2.513 67 D HA 0.145 4.758 4.640 -0.045 0.000 0.222 67 D C -1.571 174.701 176.300 -0.046 0.000 1.210 67 D CA -0.473 53.493 54.000 -0.057 0.000 0.825 67 D CB 0.763 41.542 40.800 -0.035 0.000 1.037 67 D HN -0.243 7.950 8.370 -0.142 0.092 0.506 68 I N 0.960 121.475 120.570 -0.091 0.000 2.378 68 I HA 0.069 4.257 4.170 0.030 0.000 0.291 68 I C -1.252 174.807 176.117 -0.096 0.000 0.992 68 I CA -1.842 59.426 61.300 -0.052 0.000 1.154 68 I CB 0.815 38.747 38.000 -0.113 0.000 1.315 68 I HN -0.548 7.469 8.210 -0.142 0.108 0.448 69 D N 7.704 128.076 120.400 -0.047 0.000 2.210 69 D HA 0.264 4.815 4.640 -0.149 0.000 0.249 69 D C -0.640 175.551 176.300 -0.182 0.000 1.078 69 D CA -3.233 50.704 54.000 -0.106 0.000 0.875 69 D CB 2.525 43.304 40.800 -0.035 0.000 1.175 69 D HN 0.138 8.522 8.370 0.023 0.000 0.440 70 P HA -0.190 3.680 4.420 -0.916 0.000 0.217 70 P C 1.151 178.437 177.300 -0.023 0.000 1.151 70 P CA 2.055 64.844 63.100 -0.517 0.000 0.828 70 P CB 0.665 32.016 31.700 -0.582 0.000 0.788 71 Q N -1.414 118.398 119.800 0.020 0.000 2.172 71 Q HA -0.181 4.268 4.340 0.181 0.000 0.200 71 Q C 2.217 178.276 176.000 0.098 0.000 0.964 71 Q CA 2.218 58.081 55.803 0.100 0.000 0.855 71 Q CB -0.595 28.172 28.738 0.048 0.000 0.918 71 Q HN 0.403 8.912 8.270 -0.044 -0.265 0.444 72 V N -0.677 119.279 119.914 0.070 0.000 2.951 72 V HA -0.297 3.857 4.120 0.057 0.000 0.255 72 V C 1.021 177.178 176.094 0.104 0.000 1.088 72 V CA 2.648 64.992 62.300 0.073 0.000 1.109 72 V CB 0.062 31.922 31.823 0.062 0.000 0.724 72 V HN -0.616 7.858 8.190 0.040 -0.259 0.471 73 F N 1.967 121.892 119.950 -0.042 0.000 2.094 73 F HA -0.224 4.313 4.527 0.015 0.000 0.291 73 F C 1.246 177.011 175.800 -0.059 0.000 1.109 73 F CA 3.860 61.829 58.000 -0.051 0.000 1.221 73 F CB 0.571 39.514 39.000 -0.096 0.000 1.014 73 F HN -0.405 7.872 8.300 0.180 0.131 0.473 74 Y N -4.146 116.212 120.300 0.098 0.000 2.465 74 Y HA -0.273 4.207 4.550 -0.116 0.000 0.289 74 Y C 0.935 176.778 175.900 -0.094 0.000 1.150 74 Y CA 2.694 60.781 58.100 -0.021 0.000 1.293 74 Y CB -0.567 37.947 38.460 0.090 0.000 0.977 74 Y HN -0.404 7.945 8.280 0.114 0.000 0.556 75 E N -1.971 118.260 120.200 0.052 0.000 2.511 75 E HA -0.091 4.278 4.350 0.032 0.000 0.196 75 E C -0.347 176.218 176.600 -0.059 0.000 1.066 75 E CA 0.358 56.765 56.400 0.012 0.000 0.871 75 E CB 0.011 29.726 29.700 0.023 0.000 0.863 75 E HN -0.294 7.939 8.360 0.060 0.163 0.520 76 L N 0.313 121.439 121.223 -0.161 0.000 2.379 76 L HA 0.259 4.528 4.340 -0.118 0.000 0.269 76 L C -1.773 174.991 176.870 -0.176 0.000 1.084 76 L CA -2.506 52.219 54.840 -0.192 0.000 0.802 76 L CB -0.206 41.660 42.059 -0.322 0.000 1.175 76 L HN -0.256 7.628 8.230 -0.239 0.202 0.448 77 P HA -0.004 4.375 4.420 -0.069 0.000 0.269 77 P C 0.411 177.640 177.300 -0.118 0.000 1.211 77 P CA -0.399 62.645 63.100 -0.094 0.000 0.781 77 P CB 0.756 32.414 31.700 -0.070 0.000 0.877 78 E N 2.161 122.313 120.200 -0.078 0.000 2.031 78 E HA -0.425 3.876 4.350 -0.082 0.000 0.193 78 E C 2.324 178.875 176.600 -0.082 0.000 0.994 78 E CA 4.371 60.728 56.400 -0.071 0.000 0.800 78 E CB -0.489 29.190 29.700 -0.035 0.000 0.752 78 E HN 0.487 8.814 8.360 -0.056 0.000 0.447 79 A N -1.196 121.584 122.820 -0.066 0.000 1.986 79 A HA -0.206 4.082 4.320 -0.054 0.000 0.220 79 A C 2.339 179.874 177.584 -0.082 0.000 1.171 79 A CA 3.103 55.103 52.037 -0.061 0.000 0.640 79 A CB -0.993 17.980 19.000 -0.046 0.000 0.811 79 A HN 0.322 8.439 8.150 -0.056 0.000 0.451 80 V N -1.356 118.495 119.914 -0.105 0.000 2.488 80 V HA -0.350 3.716 4.120 -0.090 0.000 0.246 80 V C 1.842 177.823 176.094 -0.188 0.000 1.046 80 V CA 2.728 64.953 62.300 -0.125 0.000 1.053 80 V CB -0.263 31.481 31.823 -0.130 0.000 0.679 80 V HN -0.806 7.205 8.190 -0.105 0.116 0.458 81 Q N 0.939 120.590 119.800 -0.249 0.000 2.020 81 Q HA -0.402 3.639 4.340 -0.498 0.000 0.202 81 Q C 2.218 178.125 176.000 -0.154 0.000 0.982 81 Q CA 4.075 59.700 55.803 -0.298 0.000 0.838 81 Q CB -0.162 28.423 28.738 -0.254 0.000 0.899 81 Q HN 0.093 8.131 8.270 -0.215 0.103 0.423 82 K N -0.556 119.773 120.400 -0.117 0.000 2.026 82 K HA -0.364 3.901 4.320 -0.092 0.000 0.208 82 K C 2.649 179.167 176.600 -0.136 0.000 1.048 82 K CA 3.418 59.645 56.287 -0.101 0.000 0.929 82 K CB -0.541 31.920 32.500 -0.065 0.000 0.713 82 K HN 0.332 8.413 8.250 -0.107 0.105 0.439 83 E N -0.574 119.554 120.200 -0.120 0.000 2.118 83 E HA -0.303 3.993 4.350 -0.090 0.000 0.195 83 E C 2.796 179.289 176.600 -0.177 0.000 0.992 83 E CA 3.196 59.530 56.400 -0.111 0.000 0.804 83 E CB -0.075 29.581 29.700 -0.073 0.000 0.741 83 E HN -0.658 7.639 8.360 -0.105 0.000 0.458 84 L N -1.151 119.920 121.223 -0.253 0.000 2.109 84 L HA -0.255 3.912 4.340 -0.287 0.000 0.207 84 L C 2.339 178.520 176.870 -1.149 0.000 1.086 84 L CA 2.711 57.257 54.840 -0.489 0.000 0.760 84 L CB -0.023 41.883 42.059 -0.254 0.000 0.910 84 L HN -0.092 7.930 8.230 -0.204 0.086 0.437 85 L N -1.056 119.668 121.223 -0.832 0.000 2.093 85 L HA -0.403 3.333 4.340 -1.007 0.000 0.208 85 L C 2.197 178.894 176.870 -0.288 0.000 1.085 85 L CA 3.188 57.629 54.840 -0.666 0.000 0.755 85 L CB -0.520 41.362 42.059 -0.296 0.000 0.904 85 L HN 0.453 8.197 8.230 -0.499 0.187 0.435 86 A N -1.549 121.147 122.820 -0.207 0.000 1.972 86 A HA -0.368 3.921 4.320 -0.053 0.000 0.219 86 A C 1.860 179.419 177.584 -0.042 0.000 1.169 86 A CA 3.292 55.278 52.037 -0.087 0.000 0.635 86 A CB -1.057 17.902 19.000 -0.069 0.000 0.810 86 A HN 0.663 8.563 8.150 -0.231 0.111 0.446 87 E N -0.802 119.354 120.200 -0.072 0.000 2.152 87 E HA -0.205 4.178 4.350 0.056 0.000 0.192 87 E C 2.125 178.861 176.600 0.226 0.000 0.983 87 E CA 2.760 59.197 56.400 0.061 0.000 0.818 87 E CB 0.053 29.803 29.700 0.083 0.000 0.758 87 E HN -0.555 7.577 8.360 -0.188 0.115 0.467 88 W N -1.064 120.216 121.300 -0.033 0.000 2.402 88 W HA 0.007 4.629 4.660 -0.064 0.000 0.286 88 W C 2.629 179.110 176.519 -0.063 0.000 1.221 88 W CA -0.021 57.283 57.345 -0.069 0.000 1.257 88 W CB -0.558 28.826 29.460 -0.127 0.000 1.120 88 W HN -0.014 8.035 8.180 -0.058 0.097 0.551 89 K N -0.415 120.084 120.400 0.165 0.000 2.103 89 K HA -0.264 4.099 4.320 0.071 0.000 0.204 89 K C 2.166 178.800 176.600 0.057 0.000 1.052 89 K CA 2.441 58.774 56.287 0.077 0.000 0.945 89 K CB -0.253 32.269 32.500 0.037 0.000 0.722 89 K HN 0.112 8.330 8.250 0.128 0.108 0.443 90 R N -2.336 118.200 120.500 0.059 0.000 2.081 90 R HA -0.200 4.157 4.340 0.029 0.000 0.235 90 R C 2.165 178.490 176.300 0.041 0.000 1.131 90 R CA 2.498 58.624 56.100 0.042 0.000 0.960 90 R CB 0.214 30.538 30.300 0.041 0.000 0.856 90 R HN -0.408 7.821 8.270 0.069 0.082 0.436 91 T N -6.647 107.942 114.554 0.058 0.000 2.894 91 T HA -0.048 4.316 4.350 0.024 0.000 0.258 91 T C 0.790 175.501 174.700 0.019 0.000 1.043 91 T CA 0.504 62.625 62.100 0.035 0.000 1.141 91 T CB 1.041 69.932 68.868 0.038 0.000 0.873 91 T HN -0.587 7.707 8.240 0.090 0.000 0.449 92 G N 0.000 108.818 108.800 0.030 0.000 0.000 92 G HA2 0.000 nan 3.960 nan 0.000 0.000 92 G HA3 0.000 3.957 3.960 -0.006 0.000 0.000 92 G CA 0.000 45.103 45.100 0.005 0.000 0.000 92 G HN 0.000 8.202 8.290 0.066 0.128 0.000