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 2khs_1_B DATA FIRST_RESID 122 DATA SEQUENCE GSVAYVYKPN NTHEQLLRKS EAQAKKEKLN IWSED 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 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 122 G C 0.000 174.932 174.900 0.054 0.000 0.946 122 G CA 0.000 45.129 45.100 0.048 0.000 0.502 123 S N -0.736 114.990 115.700 0.044 0.000 2.675 123 S HA -0.143 4.351 4.470 0.039 0.000 0.258 123 S C -0.452 174.177 174.600 0.049 0.000 1.282 123 S CA 1.409 59.636 58.200 0.045 0.000 1.471 123 S CB -0.069 63.158 63.200 0.045 0.000 1.848 123 S HN 0.191 8.523 8.310 0.037 0.000 0.655 124 V N -2.964 116.982 119.914 0.054 0.000 4.591 124 V HA -0.360 3.791 4.120 0.052 0.000 0.261 124 V C -1.420 174.715 176.094 0.069 0.000 0.425 124 V CA 0.934 63.266 62.300 0.052 0.000 0.826 124 V CB -1.944 29.902 31.823 0.037 0.000 0.812 124 V HN -0.214 7.885 8.190 0.056 0.124 1.340 125 A N 0.146 123.020 122.820 0.091 0.000 2.423 125 A HA 0.333 4.717 4.320 0.106 0.000 0.304 125 A C -2.267 175.431 177.584 0.190 0.000 1.104 125 A CA -0.052 52.051 52.037 0.110 0.000 0.757 125 A CB 2.845 21.888 19.000 0.072 0.000 1.313 125 A HN -0.703 7.472 8.150 0.092 0.029 0.423 126 Y N -0.036 120.283 120.300 0.031 0.000 2.442 126 Y HA 0.266 4.839 4.550 0.039 0.000 0.330 126 Y C -1.833 174.097 175.900 0.050 0.000 1.100 126 Y CA 0.132 58.256 58.100 0.041 0.000 1.034 126 Y CB 1.396 39.882 38.460 0.042 0.000 1.285 126 Y HN 0.141 8.532 8.280 0.185 0.000 0.440 127 V N 7.718 127.339 119.914 -0.488 0.000 3.087 127 V HA 0.241 4.222 4.120 -0.231 0.000 0.306 127 V C -1.648 174.123 176.094 -0.538 0.000 1.187 127 V CA -0.846 61.238 62.300 -0.359 0.000 0.999 127 V CB 3.446 35.182 31.823 -0.146 0.000 1.049 127 V HN -0.166 7.644 8.190 -0.633 0.000 0.431 128 Y N 3.409 123.464 120.300 -0.408 0.000 2.522 128 Y HA 0.184 4.498 4.550 -0.392 0.000 0.277 128 Y C -0.542 175.267 175.900 -0.152 0.000 1.104 128 Y CA 0.857 58.781 58.100 -0.293 0.000 1.260 128 Y CB 1.005 39.379 38.460 -0.143 0.000 1.151 128 Y HN 0.139 8.384 8.280 -0.059 0.000 0.539 129 K N 2.353 122.709 120.400 -0.073 0.000 2.368 129 K HA 0.110 4.346 4.320 -0.140 0.000 0.282 129 K C -2.069 174.447 176.600 -0.141 0.000 1.035 129 K CA -1.957 54.273 56.287 -0.095 0.000 0.973 129 K CB -0.196 32.306 32.500 0.003 0.000 0.957 129 K HN -0.185 8.067 8.250 0.005 0.000 0.474 130 P HA 0.008 4.351 4.420 -0.128 0.000 0.244 130 P C -1.634 175.627 177.300 -0.065 0.000 1.769 130 P CA -0.507 62.521 63.100 -0.119 0.000 1.102 130 P CB -1.424 30.201 31.700 -0.124 0.000 1.937 131 N N 3.965 122.636 118.700 -0.048 0.000 2.469 131 N HA -0.088 4.648 4.740 -0.007 0.000 0.239 131 N C -0.724 174.780 175.510 -0.009 0.000 1.053 131 N CA -0.300 52.742 53.050 -0.014 0.000 0.937 131 N CB 0.806 39.294 38.487 0.001 0.000 1.163 131 N HN -0.116 8.187 8.380 -0.061 0.041 0.509 132 N N 5.364 124.058 118.700 -0.011 0.000 2.317 132 N HA 0.115 4.850 4.740 -0.007 0.000 0.199 132 N C -0.524 174.979 175.510 -0.011 0.000 1.145 132 N CA -0.300 52.741 53.050 -0.014 0.000 0.882 132 N CB 1.613 40.081 38.487 -0.031 0.000 1.113 132 N HN 0.172 8.543 8.380 -0.016 0.000 0.486 133 T N 1.879 116.423 114.554 -0.016 0.000 2.792 133 T HA -0.117 4.151 4.350 -0.137 0.000 0.286 133 T C -0.272 174.446 174.700 0.031 0.000 0.970 133 T CA 1.963 64.021 62.100 -0.070 0.000 1.187 133 T CB -0.434 68.397 68.868 -0.061 0.000 0.915 133 T HN -0.016 8.219 8.240 -0.009 0.000 0.529 134 H N 0.170 119.236 119.070 -0.007 0.000 4.059 134 H HA -0.374 4.181 4.556 -0.003 0.000 0.139 134 H C 0.605 175.932 175.328 -0.002 0.000 0.756 134 H CA 2.843 58.890 56.048 -0.003 0.000 1.257 134 H CB -1.996 27.766 29.762 0.001 0.000 0.775 134 H HN 0.520 8.701 8.280 -0.164 0.000 0.511 135 E N 0.161 120.413 120.200 0.087 0.000 2.077 135 E HA -0.472 3.916 4.350 0.063 0.000 0.193 135 E C 1.501 178.120 176.600 0.033 0.000 0.989 135 E CA 3.316 59.747 56.400 0.052 0.000 0.800 135 E CB -0.142 29.573 29.700 0.026 0.000 0.746 135 E HN -0.101 8.087 8.360 0.062 0.209 0.452 136 Q N -1.860 117.950 119.800 0.016 0.000 2.167 136 Q HA -0.260 4.078 4.340 -0.003 0.000 0.202 136 Q C 2.863 178.870 176.000 0.011 0.000 0.970 136 Q CA 3.003 58.807 55.803 0.002 0.000 0.855 136 Q CB -0.229 28.501 28.738 -0.012 0.000 0.911 136 Q HN -0.334 7.933 8.270 0.011 0.009 0.438 137 L N -0.916 120.325 121.223 0.031 0.000 2.027 137 L HA -0.343 4.013 4.340 0.025 0.000 0.206 137 L C 2.128 179.024 176.870 0.043 0.000 1.074 137 L CA 2.994 57.860 54.840 0.042 0.000 0.745 137 L CB -0.536 41.572 42.059 0.082 0.000 0.898 137 L HN -0.895 7.234 8.230 0.041 0.125 0.433 138 L N -1.701 119.555 121.223 0.056 0.000 2.046 138 L HA -0.345 4.026 4.340 0.051 0.000 0.208 138 L C 2.676 179.567 176.870 0.034 0.000 1.077 138 L CA 3.241 58.111 54.840 0.051 0.000 0.747 138 L CB -1.331 40.764 42.059 0.059 0.000 0.896 138 L HN 0.178 8.451 8.230 0.073 0.000 0.432 139 R N -2.235 118.276 120.500 0.018 0.000 2.236 139 R HA -0.258 4.075 4.340 -0.011 0.000 0.208 139 R C 2.653 178.931 176.300 -0.036 0.000 1.036 139 R CA 3.281 59.374 56.100 -0.011 0.000 1.001 139 R CB -0.268 30.023 30.300 -0.015 0.000 0.896 139 R HN 0.496 8.669 8.270 0.024 0.112 0.464 140 K N 0.681 121.068 120.400 -0.022 0.000 2.062 140 K HA -0.249 4.044 4.320 -0.046 0.000 0.205 140 K C 2.169 178.749 176.600 -0.034 0.000 1.051 140 K CA 3.308 59.576 56.287 -0.031 0.000 0.941 140 K CB -0.182 32.307 32.500 -0.018 0.000 0.719 140 K HN -0.271 7.975 8.250 -0.006 0.000 0.440 141 S N 0.248 115.942 115.700 -0.010 0.000 2.383 141 S HA -0.335 4.134 4.470 -0.000 0.000 0.227 141 S C 1.738 176.335 174.600 -0.006 0.000 1.026 141 S CA 3.932 62.135 58.200 0.004 0.000 0.981 141 S CB -0.190 63.028 63.200 0.030 0.000 0.818 141 S HN -0.517 7.794 8.310 0.002 0.000 0.472 142 E N 1.736 121.924 120.200 -0.020 0.000 2.031 142 E HA -0.335 4.038 4.350 0.039 0.000 0.193 142 E C 1.740 178.156 176.600 -0.306 0.000 0.994 142 E CA 2.816 59.164 56.400 -0.087 0.000 0.800 142 E CB 0.106 29.770 29.700 -0.060 0.000 0.752 142 E HN 0.121 8.301 8.360 -0.005 0.177 0.447 143 A N -1.308 121.373 122.820 -0.231 0.000 1.940 143 A HA -0.344 3.776 4.320 -0.335 0.000 0.219 143 A C 2.282 179.737 177.584 -0.215 0.000 1.176 143 A CA 3.136 55.026 52.037 -0.245 0.000 0.631 143 A CB -0.988 17.923 19.000 -0.148 0.000 0.814 143 A HN -0.190 7.758 8.150 -0.149 0.112 0.446 144 Q N -1.093 118.623 119.800 -0.140 0.000 2.050 144 Q HA -0.330 3.963 4.340 -0.078 0.000 0.202 144 Q C 2.042 177.982 176.000 -0.099 0.000 0.980 144 Q CA 2.765 58.514 55.803 -0.090 0.000 0.840 144 Q CB -0.570 28.143 28.738 -0.042 0.000 0.898 144 Q HN -0.146 8.043 8.270 -0.114 0.013 0.424 145 A N -1.503 121.246 122.820 -0.118 0.000 1.968 145 A HA -0.205 4.141 4.320 0.043 0.000 0.217 145 A C 2.067 179.516 177.584 -0.226 0.000 1.169 145 A CA 2.739 54.752 52.037 -0.040 0.000 0.638 145 A CB -0.795 18.314 19.000 0.182 0.000 0.812 145 A HN -0.618 7.371 8.150 -0.128 0.084 0.446 146 K N -1.588 118.390 120.400 -0.704 0.000 2.032 146 K HA -0.349 3.466 4.320 -0.843 0.000 0.209 146 K C 3.148 179.612 176.600 -0.226 0.000 1.048 146 K CA 3.355 59.202 56.287 -0.733 0.000 0.927 146 K CB -0.229 31.775 32.500 -0.828 0.000 0.712 146 K HN 0.243 7.958 8.250 -0.718 0.104 0.441 147 K N -1.549 118.740 120.400 -0.185 0.000 2.211 147 K HA -0.175 4.102 4.320 -0.072 0.000 0.203 147 K C 1.578 178.160 176.600 -0.030 0.000 1.050 147 K CA 2.507 58.743 56.287 -0.085 0.000 0.945 147 K CB -0.311 32.141 32.500 -0.081 0.000 0.732 147 K HN -0.485 7.620 8.250 -0.241 0.000 0.451 148 E N -4.094 116.096 120.200 -0.016 0.000 2.481 148 E HA -0.003 4.358 4.350 0.018 0.000 0.195 148 E C -1.168 175.474 176.600 0.070 0.000 1.047 148 E CA -0.162 56.254 56.400 0.028 0.000 0.867 148 E CB 0.162 29.883 29.700 0.036 0.000 0.858 148 E HN -0.648 7.543 8.360 -0.050 0.139 0.513 149 K N -5.193 115.271 120.400 0.107 0.000 3.096 149 K HA -0.448 4.096 4.320 0.231 -0.086 0.266 149 K C -1.041 175.667 176.600 0.180 0.000 1.043 149 K CA 0.216 56.600 56.287 0.161 0.000 0.758 149 K CB -3.391 29.165 32.500 0.094 0.000 1.260 149 K HN -0.433 7.671 8.250 0.075 0.191 0.481 150 L N -0.860 120.519 121.223 0.260 0.000 2.385 150 L HA -0.100 4.313 4.340 0.122 0.000 0.281 150 L C 0.475 177.418 176.870 0.122 0.000 1.106 150 L CA 0.465 55.425 54.840 0.200 0.000 0.856 150 L CB -0.613 41.587 42.059 0.234 0.000 1.186 150 L HN -0.375 8.061 8.230 0.343 0.000 0.453 151 N N 2.802 121.524 118.700 0.038 0.000 2.741 151 N HA -0.465 4.262 4.740 -0.022 0.000 0.171 151 N C 1.580 177.028 175.510 -0.103 0.000 0.354 151 N CA 3.401 56.428 53.050 -0.039 0.000 1.736 151 N CB -2.015 36.433 38.487 -0.066 0.000 1.330 151 N HN 0.444 8.854 8.380 0.050 0.000 0.399 152 I N 1.991 122.399 120.570 -0.269 0.000 2.394 152 I HA -0.320 3.699 4.170 -0.253 0.000 0.251 152 I C 1.488 177.411 176.117 -0.324 0.000 1.136 152 I CA 2.973 64.031 61.300 -0.403 0.000 1.425 152 I CB 0.092 37.674 38.000 -0.696 0.000 1.079 152 I HN -0.202 7.818 8.210 -0.316 0.000 0.425 153 W N -3.611 117.690 121.300 0.001 0.000 2.937 153 W HA -0.196 4.465 4.660 0.002 0.000 0.245 153 W C 0.095 176.615 176.519 0.001 0.000 1.306 153 W CA 0.775 58.121 57.345 0.001 0.000 1.470 153 W CB -0.071 29.390 29.460 0.001 0.000 1.132 153 W HN 0.224 8.114 8.180 -0.287 0.117 0.675 154 S N -2.335 113.455 115.700 0.150 0.000 2.634 154 S HA 0.032 4.570 4.470 0.113 0.000 0.221 154 S C 0.987 175.620 174.600 0.055 0.000 0.952 154 S CA -0.333 57.923 58.200 0.094 0.000 0.930 154 S CB -0.561 62.676 63.200 0.061 0.000 0.780 154 S HN -0.665 7.508 8.310 0.082 0.186 0.498 155 E N -0.110 120.118 120.200 0.048 0.000 2.274 155 E HA -0.092 4.263 4.350 0.007 0.000 0.194 155 E C 0.102 176.730 176.600 0.045 0.000 0.996 155 E CA 1.224 57.638 56.400 0.024 0.000 0.840 155 E CB 0.061 29.761 29.700 -0.001 0.000 0.772 155 E HN -0.292 7.916 8.360 0.058 0.187 0.491 156 D N 0.000 120.446 120.400 0.076 0.000 0.000 156 D HA 0.000 4.674 4.640 0.057 0.000 0.000 156 D CA 0.000 54.042 54.000 0.070 0.000 0.000 156 D CB 0.000 40.856 40.800 0.094 0.000 0.000 156 D HN 0.000 8.386 8.370 0.105 0.047 0.000