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 2kih_1_A DATA FIRST_RESID 23 DATA SEQUENCE SDPLVVAANI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.472 4.470 0.003 0.000 0.327 23 S C 0.000 174.602 174.600 0.004 0.000 1.055 23 S CA 0.000 58.202 58.200 0.003 0.000 1.107 23 S CB 0.000 63.202 63.200 0.004 0.000 0.593 24 D N 3.047 123.449 120.400 0.003 0.000 2.899 24 D HA 0.044 4.685 4.640 0.003 0.000 0.254 24 D C -0.452 175.850 176.300 0.004 0.000 1.320 24 D CA -0.137 53.865 54.000 0.003 0.000 0.929 24 D CB -0.351 40.451 40.800 0.003 0.000 1.148 24 D HN -0.016 8.356 8.370 0.003 0.000 0.571 25 P HA -0.160 4.263 4.420 0.005 0.000 0.225 25 P C 1.101 178.405 177.300 0.005 0.000 1.148 25 P CA 1.571 64.674 63.100 0.005 0.000 0.779 25 P CB 0.368 32.071 31.700 0.004 0.000 0.780 26 L N -1.174 120.052 121.223 0.005 0.000 2.023 26 L HA -0.173 4.170 4.340 0.006 0.000 0.205 26 L C 1.401 178.275 176.870 0.006 0.000 1.073 26 L CA 3.138 57.981 54.840 0.005 0.000 0.745 26 L CB -0.414 41.648 42.059 0.004 0.000 0.900 26 L HN -0.266 7.924 8.230 0.004 0.042 0.435 27 V N -1.720 118.197 119.914 0.005 0.000 2.323 27 V HA -0.424 3.700 4.120 0.006 0.000 0.244 27 V C 2.178 178.276 176.094 0.007 0.000 1.041 27 V CA 3.974 66.278 62.300 0.006 0.000 1.025 27 V CB -0.388 31.438 31.823 0.004 0.000 0.656 27 V HN -0.608 7.585 8.190 0.005 0.000 0.451 28 V N -0.046 119.872 119.914 0.007 0.000 2.282 28 V HA -0.596 3.528 4.120 0.008 0.000 0.249 28 V C 1.394 177.493 176.094 0.010 0.000 1.057 28 V CA 5.054 67.359 62.300 0.008 0.000 1.032 28 V CB -0.675 31.152 31.823 0.007 0.000 0.645 28 V HN -0.097 8.096 8.190 0.006 0.000 0.447 29 A N -1.464 121.362 122.820 0.009 0.000 1.845 29 A HA -0.378 3.948 4.320 0.011 0.000 0.215 29 A C 1.691 179.283 177.584 0.014 0.000 1.195 29 A CA 3.153 55.197 52.037 0.011 0.000 0.616 29 A CB -1.118 17.888 19.000 0.009 0.000 0.832 29 A HN -0.361 7.678 8.150 0.008 0.115 0.443 30 A N -1.313 121.515 122.820 0.013 0.000 1.903 30 A HA -0.472 3.860 4.320 0.019 0.000 0.219 30 A C 2.114 179.709 177.584 0.019 0.000 1.191 30 A CA 3.230 55.276 52.037 0.016 0.000 0.638 30 A CB -0.824 18.184 19.000 0.013 0.000 0.823 30 A HN -0.215 7.942 8.150 0.011 0.000 0.451 31 N N -1.491 117.218 118.700 0.015 0.000 2.060 31 N HA -0.360 4.389 4.740 0.015 0.000 0.195 31 N C 2.160 177.683 175.510 0.022 0.000 1.028 31 N CA 3.044 56.103 53.050 0.016 0.000 0.861 31 N CB -0.412 38.083 38.487 0.012 0.000 1.029 31 N HN -0.078 8.309 8.380 0.012 0.000 0.428 32 I N 0.103 120.685 120.570 0.020 0.000 2.226 32 I HA -0.497 3.688 4.170 0.024 0.000 0.245 32 I C 1.757 177.893 176.117 0.031 0.000 1.100 32 I CA 4.185 65.499 61.300 0.023 0.000 1.374 32 I CB -0.023 37.988 38.000 0.018 0.000 1.057 32 I HN -0.426 7.717 8.210 0.017 0.078 0.413 33 I N -1.766 118.823 120.570 0.032 0.000 2.530 33 I HA -0.467 3.725 4.170 0.036 0.000 0.257 33 I C 1.451 177.609 176.117 0.069 0.000 1.179 33 I CA 3.193 64.518 61.300 0.043 0.000 1.440 33 I CB -0.357 37.667 38.000 0.039 0.000 1.087 33 I HN 0.319 8.466 8.210 0.026 0.078 0.440 34 G N -0.189 108.645 108.800 0.058 0.000 2.425 34 G HA2 -0.199 3.812 3.960 0.086 0.000 0.213 34 G HA3 -0.199 3.786 3.960 0.042 0.000 0.213 34 G C 0.560 175.506 174.900 0.077 0.000 1.201 34 G CA 1.665 46.805 45.100 0.066 0.000 0.799 34 G HN -0.600 7.545 8.290 0.042 0.170 0.534 35 I N 2.278 122.882 120.570 0.056 0.000 2.800 35 I HA -0.388 3.818 4.170 0.060 0.000 0.266 35 I C 1.126 177.286 176.117 0.072 0.000 1.249 35 I CA 2.440 63.775 61.300 0.058 0.000 1.458 35 I CB 0.119 38.143 38.000 0.040 0.000 1.093 35 I HN -0.427 7.809 8.210 0.044 0.000 0.466 36 L N 0.913 122.181 121.223 0.074 0.000 2.071 36 L HA -0.366 4.005 4.340 0.051 0.000 0.201 36 L C 0.941 177.871 176.870 0.099 0.000 1.076 36 L CA 3.684 58.562 54.840 0.063 0.000 0.755 36 L CB -0.398 41.682 42.059 0.034 0.000 0.915 36 L HN -0.282 7.885 8.230 0.072 0.106 0.445 37 H N -0.152 118.946 119.070 0.046 0.000 2.390 37 H HA -0.359 4.241 4.556 0.073 0.000 0.298 37 H C 2.285 177.675 175.328 0.103 0.000 1.106 37 H CA 3.839 59.924 56.048 0.062 0.000 1.297 37 H CB 0.400 30.180 29.762 0.029 0.000 1.375 37 H HN -0.550 7.842 8.280 0.187 0.000 0.509 38 L N -0.592 120.780 121.223 0.248 0.000 1.993 38 L HA -0.273 4.220 4.340 0.254 0.000 0.206 38 L C 1.449 178.449 176.870 0.217 0.000 1.074 38 L CA 3.309 58.279 54.840 0.216 0.000 0.746 38 L CB 0.084 42.219 42.059 0.127 0.000 0.896 38 L HN -0.354 7.979 8.230 0.199 0.016 0.435 39 I N -1.123 119.530 120.570 0.139 0.000 2.236 39 I HA -0.600 3.623 4.170 0.087 0.000 0.249 39 I C 2.262 178.438 176.117 0.100 0.000 1.102 39 I CA 3.899 65.257 61.300 0.097 0.000 1.365 39 I CB -0.157 37.880 38.000 0.061 0.000 1.051 39 I HN -0.413 7.761 8.210 0.118 0.107 0.420 40 L N -2.287 119.009 121.223 0.123 0.000 2.109 40 L HA -0.246 4.123 4.340 0.050 0.000 0.207 40 L C 1.709 178.679 176.870 0.167 0.000 1.086 40 L CA 3.514 58.414 54.840 0.100 0.000 0.760 40 L CB -0.657 41.431 42.059 0.049 0.000 0.910 40 L HN 0.276 8.568 8.230 0.135 0.019 0.437 41 W N 0.335 121.678 121.300 0.073 0.000 2.353 41 W HA -0.408 4.301 4.660 0.083 0.000 0.319 41 W C 1.852 178.394 176.519 0.038 0.000 1.207 41 W CA 3.411 60.802 57.345 0.076 0.000 1.291 41 W CB 0.244 29.762 29.460 0.097 0.000 1.159 41 W HN -0.344 7.987 8.180 0.426 0.104 0.478 42 I N -1.351 119.232 120.570 0.022 0.000 2.252 42 I HA -0.537 3.462 4.170 -0.284 0.000 0.245 42 I C 1.708 177.731 176.117 -0.156 0.000 1.102 42 I CA 4.159 65.386 61.300 -0.123 0.000 1.385 42 I CB 0.113 38.133 38.000 0.034 0.000 1.064 42 I HN -0.462 7.895 8.210 0.245 0.000 0.414 43 L N -0.854 120.322 121.223 -0.078 0.000 2.083 43 L HA -0.470 3.817 4.340 -0.088 0.000 0.209 43 L C 1.647 178.437 176.870 -0.133 0.000 1.083 43 L CA 3.034 57.825 54.840 -0.082 0.000 0.752 43 L CB -0.262 41.782 42.059 -0.025 0.000 0.899 43 L HN -0.475 7.746 8.230 -0.015 0.000 0.433 44 D N -1.967 118.330 120.400 -0.171 0.000 2.178 44 D HA -0.219 4.349 4.640 -0.120 0.000 0.202 44 D C 3.139 179.127 176.300 -0.521 0.000 0.974 44 D CA 3.174 57.029 54.000 -0.242 0.000 0.841 44 D CB -0.382 40.294 40.800 -0.208 0.000 0.953 44 D HN -0.366 7.910 8.370 -0.139 0.011 0.478 45 R N 0.102 120.270 120.500 -0.554 0.000 2.081 45 R HA -0.204 3.776 4.340 -0.599 0.000 0.235 45 R C 2.527 178.441 176.300 -0.643 0.000 1.131 45 R CA 2.453 58.192 56.100 -0.600 0.000 0.960 45 R CB -0.101 29.927 30.300 -0.453 0.000 0.856 45 R HN -0.481 7.375 8.270 -0.491 0.119 0.436 46 L N -3.156 117.823 121.223 -0.407 0.000 2.456 46 L HA -0.156 4.040 4.340 -0.239 0.000 0.224 46 L C 1.434 178.077 176.870 -0.378 0.000 1.148 46 L CA 1.676 56.335 54.840 -0.302 0.000 0.825 46 L CB -0.962 40.986 42.059 -0.186 0.000 0.937 46 L HN -0.535 7.499 8.230 -0.327 0.000 0.450 47 F N 0.512 120.048 119.950 -0.691 0.000 2.063 47 F HA -0.362 3.991 4.527 -0.290 0.000 0.298 47 F C 0.301 175.856 175.800 -0.408 0.000 1.109 47 F CA 2.771 60.447 58.000 -0.541 0.000 1.212 47 F CB 0.522 39.158 39.000 -0.607 0.000 0.973 47 F HN -0.705 7.079 8.300 -0.525 0.201 0.480 48 F N -4.066 115.955 119.950 0.118 0.000 2.553 48 F HA -0.157 4.257 4.527 -0.187 0.000 0.356 48 F C -0.293 175.429 175.800 -0.131 0.000 1.142 48 F CA 0.328 58.259 58.000 -0.115 0.000 1.322 48 F CB -0.140 38.731 39.000 -0.215 0.000 1.126 48 F HN -0.761 6.314 8.300 -2.041 0.000 0.599 49 K N 1.130 121.545 120.400 0.024 0.000 3.118 49 K HA 0.026 4.348 4.320 0.002 0.000 0.239 49 K C -0.716 175.901 176.600 0.029 0.000 2.173 49 K CA 0.332 56.624 56.287 0.008 0.000 1.423 49 K CB 1.222 33.712 32.500 -0.018 0.000 2.463 49 K HN 0.026 8.261 8.250 -0.026 0.000 0.515 50 S N 2.036 117.790 115.700 0.088 0.000 2.411 50 S HA 0.153 4.686 4.470 0.105 0.000 0.304 50 S C 0.628 175.309 174.600 0.135 0.000 1.098 50 S CA -0.636 57.642 58.200 0.129 0.000 1.068 50 S CB -0.772 62.527 63.200 0.165 0.000 1.032 50 S HN -0.091 8.297 8.310 0.129 0.000 0.511 51 I N 4.304 124.898 120.570 0.040 0.000 2.676 51 I HA -0.320 3.804 4.170 -0.078 0.000 0.259 51 I C 0.481 176.608 176.117 0.018 0.000 1.194 51 I CA 2.294 63.564 61.300 -0.049 0.000 1.473 51 I CB 0.051 37.946 38.000 -0.174 0.000 1.096 51 I HN -0.010 8.217 8.210 0.027 0.000 0.443 52 Y N -0.142 120.169 120.300 0.017 0.000 2.286 52 Y HA -0.192 4.358 4.550 -0.000 0.000 0.293 52 Y C 0.860 176.871 175.900 0.185 0.000 1.124 52 Y CA 2.903 61.037 58.100 0.057 0.000 1.178 52 Y CB -0.644 37.838 38.460 0.036 0.000 1.010 52 Y HN -0.196 8.180 8.280 0.222 0.038 0.536 53 R N -0.713 119.458 120.500 -0.548 0.000 2.062 53 R HA -0.371 3.322 4.340 -1.079 0.000 0.231 53 R C 2.410 178.665 176.300 -0.074 0.000 1.136 53 R CA 3.206 58.975 56.100 -0.551 0.000 0.948 53 R CB -0.655 29.526 30.300 -0.199 0.000 0.845 53 R HN -0.164 8.026 8.270 -0.133 0.000 0.430 54 F N -1.656 118.283 119.950 -0.018 0.000 2.087 54 F HA -0.390 4.192 4.527 0.092 0.000 0.299 54 F C 2.386 178.337 175.800 0.252 0.000 1.100 54 F CA 3.779 61.860 58.000 0.135 0.000 1.226 54 F CB -0.378 38.738 39.000 0.194 0.000 0.983 54 F HN -0.663 7.974 8.300 0.562 0.000 0.479 55 F N -4.005 116.039 119.950 0.156 0.000 2.293 55 F HA -0.275 4.320 4.527 0.113 0.000 0.300 55 F C 2.026 177.853 175.800 0.045 0.000 1.086 55 F CA 2.164 60.225 58.000 0.101 0.000 1.375 55 F CB -0.284 38.785 39.000 0.115 0.000 1.045 55 F HN -0.566 8.105 8.300 0.619 0.000 0.516 56 E N -2.217 118.066 120.200 0.138 0.000 2.489 56 E HA -0.168 4.237 4.350 0.093 0.000 0.193 56 E C 0.332 176.932 176.600 0.000 0.000 1.057 56 E CA 1.400 57.823 56.400 0.038 0.000 0.866 56 E CB -0.149 29.501 29.700 -0.084 0.000 0.916 56 E HN -0.306 7.948 8.360 0.059 0.141 0.500 57 H N -2.142 116.882 119.070 -0.076 0.000 2.604 57 H HA 0.113 4.611 4.556 -0.097 0.000 0.273 57 H C 0.991 176.267 175.328 -0.087 0.000 0.971 57 H CA 1.161 57.143 56.048 -0.110 0.000 1.249 57 H CB 2.225 31.867 29.762 -0.201 0.000 1.449 57 H HN -0.465 7.684 8.280 0.122 0.204 0.512 58 G N -0.671 108.160 108.800 0.053 0.000 2.486 58 G HA2 -0.114 3.858 3.960 0.020 0.000 0.210 58 G HA3 -0.114 3.836 3.960 -0.017 0.000 0.210 58 G C 0.538 175.394 174.900 -0.073 0.000 1.168 58 G CA 0.844 45.939 45.100 -0.007 0.000 0.820 58 G HN -0.134 8.205 8.290 0.081 0.000 0.544 59 L N -2.080 119.092 121.223 -0.087 0.000 2.465 59 L HA -0.192 4.093 4.340 -0.092 0.000 0.224 59 L C 0.467 177.306 176.870 -0.053 0.000 1.145 59 L CA 1.219 56.011 54.840 -0.079 0.000 0.834 59 L CB 0.029 42.048 42.059 -0.066 0.000 0.944 59 L HN -0.593 7.590 8.230 -0.078 0.000 0.451 60 K N 0.000 120.359 120.400 -0.068 0.000 0.000 60 K HA 0.000 4.283 4.320 -0.062 0.000 0.000 60 K CA 0.000 56.240 56.287 -0.078 0.000 0.000 60 K CB 0.000 32.474 32.500 -0.043 0.000 0.000 60 K HN 0.000 8.139 8.250 -0.077 0.065 0.000