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 1bh9_1_A DATA FIRST_RESID 31 DATA SEQUENCE LFSKELRCMM YGFGDDQNPY TESVDILEDL VIEFITEMTH KAMSI 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.606 176.870 -0.440 0.000 1.165 31 L CA 0.000 54.524 54.840 -0.526 0.000 0.813 31 L CB 0.000 41.453 42.059 -1.010 0.000 0.961 32 F N -1.510 118.457 119.950 0.028 0.000 2.946 32 F HA 0.526 5.053 4.527 -0.000 0.000 0.399 32 F C 0.702 176.522 175.800 0.033 0.000 1.269 32 F CA -0.199 57.819 58.000 0.030 0.000 1.165 32 F CB -0.697 38.324 39.000 0.035 0.000 2.380 32 F HN -0.153 nan 8.300 nan 0.000 0.589 33 S N 0.566 116.393 115.700 0.212 0.000 2.421 33 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 33 S C 2.005 176.674 174.600 0.115 0.000 1.035 33 S CA 1.531 59.821 58.200 0.150 0.000 0.953 33 S CB 0.120 63.373 63.200 0.089 0.000 0.810 33 S HN 0.613 nan 8.310 nan 0.000 0.497 34 K N 0.454 120.914 120.400 0.099 0.000 2.021 34 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 34 K C 1.922 178.566 176.600 0.072 0.000 1.047 34 K CA 1.496 57.825 56.287 0.070 0.000 0.943 34 K CB -0.156 32.376 32.500 0.053 0.000 0.725 34 K HN 0.247 nan 8.250 nan 0.000 0.439 35 E N 0.813 121.064 120.200 0.085 0.000 2.160 35 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 35 E C 1.729 178.358 176.600 0.048 0.000 0.991 35 E CA 0.923 57.357 56.400 0.058 0.000 0.810 35 E CB -0.115 29.617 29.700 0.054 0.000 0.742 35 E HN 0.158 nan 8.360 nan 0.000 0.466 36 L N 0.614 121.883 121.223 0.076 0.000 2.156 36 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 36 L C 1.856 178.775 176.870 0.082 0.000 1.095 36 L CA 1.594 56.476 54.840 0.071 0.000 0.770 36 L CB -0.109 42.017 42.059 0.113 0.000 0.914 36 L HN -0.023 nan 8.230 nan 0.000 0.439 37 R N -2.207 118.340 120.500 0.079 0.000 2.073 37 R HA -0.122 4.217 4.340 -0.001 0.000 0.229 37 R C 2.362 178.716 176.300 0.089 0.000 1.120 37 R CA 1.508 57.652 56.100 0.074 0.000 0.967 37 R CB -0.935 29.395 30.300 0.050 0.000 0.862 37 R HN 0.361 nan 8.270 nan 0.000 0.436 38 C N 0.709 120.055 119.300 0.076 0.000 2.440 38 C HA -0.025 4.434 4.460 -0.001 0.000 0.278 38 C C 2.666 177.692 174.990 0.059 0.000 1.295 38 C CA 0.499 59.575 59.018 0.098 0.000 1.738 38 C CB -0.586 27.187 27.740 0.055 0.000 1.987 38 C HN 0.506 nan 8.230 nan 0.000 0.492 39 M N -0.164 119.452 119.600 0.026 0.000 2.117 39 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 39 M C 2.132 178.477 176.300 0.076 0.000 1.065 39 M CA 1.926 57.215 55.300 -0.017 0.000 1.114 39 M CB -0.180 32.449 32.600 0.048 0.000 1.361 39 M HN 0.318 nan 8.290 nan 0.000 0.408 40 M N -1.428 118.261 119.600 0.149 0.000 2.175 40 M HA -0.193 4.286 4.480 -0.001 0.000 0.264 40 M C 2.110 178.515 176.300 0.176 0.000 1.063 40 M CA 1.436 56.852 55.300 0.193 0.000 1.119 40 M CB -0.626 32.058 32.600 0.141 0.000 1.377 40 M HN 0.351 nan 8.290 nan 0.000 0.415 41 Y N 1.035 121.340 120.300 0.008 0.000 2.163 41 Y HA -0.007 4.543 4.550 0.000 0.000 0.288 41 Y C 2.268 178.138 175.900 -0.051 0.000 1.136 41 Y CA 1.515 59.604 58.100 -0.019 0.000 1.147 41 Y CB -0.994 37.445 38.460 -0.035 0.000 0.987 41 Y HN 0.142 nan 8.280 nan 0.000 0.509 42 G N -1.010 107.619 108.800 -0.284 0.000 2.479 42 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 42 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 42 G C 1.101 175.731 174.900 -0.451 0.000 1.115 42 G CA 0.699 45.510 45.100 -0.482 0.000 0.757 42 G HN 0.410 nan 8.290 nan 0.000 0.560 43 F N 0.051 119.929 119.950 -0.121 0.000 2.727 43 F HA 0.382 4.908 4.527 -0.002 0.000 0.302 43 F C 1.912 177.663 175.800 -0.081 0.000 1.097 43 F CA -0.009 57.938 58.000 -0.089 0.000 1.330 43 F CB 0.761 39.726 39.000 -0.058 0.000 1.084 43 F HN 0.246 nan 8.300 nan 0.000 0.578 44 G N -0.341 108.487 108.800 0.047 0.000 2.227 44 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.168 44 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.168 44 G C -0.125 174.815 174.900 0.068 0.000 1.006 44 G CA -0.136 44.985 45.100 0.034 0.000 0.684 44 G HN 0.285 nan 8.290 nan 0.000 0.489 45 D N 0.777 121.243 120.400 0.109 0.000 2.387 45 D HA 0.460 5.100 4.640 -0.001 0.000 0.251 45 D C 0.502 176.897 176.300 0.159 0.000 1.141 45 D CA -0.120 53.946 54.000 0.111 0.000 0.987 45 D CB 0.921 41.784 40.800 0.106 0.000 1.116 45 D HN 0.144 nan 8.370 nan 0.000 0.491 46 D N -0.088 120.353 120.400 0.069 0.000 2.478 46 D HA -0.111 4.529 4.640 -0.001 0.000 0.234 46 D C 1.063 177.375 176.300 0.019 0.000 1.154 46 D CA 0.493 54.509 54.000 0.026 0.000 0.874 46 D CB 0.685 41.426 40.800 -0.099 0.000 1.198 46 D HN 0.303 nan 8.370 nan 0.000 0.455 47 Q N 2.091 121.827 119.800 -0.106 0.000 2.248 47 Q HA -0.244 4.095 4.340 -0.001 0.000 0.208 47 Q C -0.201 175.549 176.000 -0.416 0.000 0.984 47 Q CA 1.004 56.446 55.803 -0.601 0.000 0.875 47 Q CB 0.064 28.479 28.738 -0.538 0.000 0.910 47 Q HN 0.444 nan 8.270 nan 0.000 0.433 48 N N 0.610 119.170 118.700 -0.233 0.000 2.690 48 N HA 0.247 4.987 4.740 -0.001 0.000 0.255 48 N C -2.748 172.652 175.510 -0.182 0.000 1.195 48 N CA -1.467 51.474 53.050 -0.182 0.000 0.790 48 N CB 1.485 39.875 38.487 -0.160 0.000 1.216 48 N HN 0.071 nan 8.380 nan 0.000 0.528 49 P HA 0.070 nan 4.420 nan 0.000 0.272 49 P C -0.595 176.647 177.300 -0.096 0.000 1.254 49 P CA 0.033 63.060 63.100 -0.122 0.000 0.795 49 P CB 0.806 32.506 31.700 -0.001 0.000 1.022 50 Y N -0.804 119.508 120.300 0.021 0.000 2.304 50 Y HA 0.092 4.642 4.550 -0.001 0.000 0.328 50 Y C 2.294 178.206 175.900 0.021 0.000 1.123 50 Y CA 0.239 58.349 58.100 0.017 0.000 1.218 50 Y CB 0.088 38.558 38.460 0.016 0.000 1.207 50 Y HN 0.304 nan 8.280 nan 0.000 0.495 51 T N 1.397 116.069 114.554 0.197 0.000 2.720 51 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 51 T C 1.368 176.124 174.700 0.094 0.000 1.037 51 T CA 1.925 64.092 62.100 0.113 0.000 1.144 51 T CB -0.028 68.888 68.868 0.081 0.000 0.864 51 T HN 0.607 nan 8.240 nan 0.000 0.444 52 E N 1.248 121.497 120.200 0.081 0.000 2.204 52 E HA -0.040 4.310 4.350 -0.001 0.000 0.195 52 E C 2.399 179.037 176.600 0.064 0.000 0.990 52 E CA 0.895 57.323 56.400 0.046 0.000 0.821 52 E CB -0.335 29.365 29.700 0.000 0.000 0.750 52 E HN 0.311 nan 8.360 nan 0.000 0.477 53 S N -0.252 115.509 115.700 0.103 0.000 2.395 53 S HA -0.046 4.423 4.470 -0.001 0.000 0.225 53 S C 2.051 176.706 174.600 0.092 0.000 1.027 53 S CA 0.618 58.880 58.200 0.102 0.000 0.965 53 S CB -0.034 63.253 63.200 0.145 0.000 0.812 53 S HN 0.077 nan 8.310 nan 0.000 0.482 54 V N 2.748 122.721 119.914 0.098 0.000 2.407 54 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 54 V C 1.902 178.053 176.094 0.096 0.000 1.055 54 V CA 1.707 64.065 62.300 0.095 0.000 1.049 54 V CB -0.618 31.261 31.823 0.092 0.000 0.662 54 V HN 0.413 nan 8.190 nan 0.000 0.455 55 D N -0.162 120.287 120.400 0.082 0.000 2.162 55 D HA -0.017 4.622 4.640 -0.001 0.000 0.203 55 D C 2.156 178.500 176.300 0.074 0.000 0.967 55 D CA 0.965 55.010 54.000 0.075 0.000 0.840 55 D CB -0.052 40.780 40.800 0.054 0.000 0.972 55 D HN 0.370 nan 8.370 nan 0.000 0.482 56 I N 1.009 121.617 120.570 0.063 0.000 2.208 56 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 56 I C 2.558 178.715 176.117 0.066 0.000 1.097 56 I CA 0.681 62.015 61.300 0.056 0.000 1.363 56 I CB -0.086 37.940 38.000 0.045 0.000 1.051 56 I HN 0.009 nan 8.210 nan 0.000 0.413 57 L N 0.568 121.833 121.223 0.071 0.000 2.042 57 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 57 L C 2.582 179.517 176.870 0.108 0.000 1.076 57 L CA 1.678 56.560 54.840 0.069 0.000 0.749 57 L CB -0.334 41.765 42.059 0.067 0.000 0.893 57 L HN 0.328 nan 8.230 nan 0.000 0.432 58 E N 0.106 120.397 120.200 0.151 0.000 2.038 58 E HA -0.297 4.053 4.350 -0.001 0.000 0.195 58 E C 1.615 178.343 176.600 0.213 0.000 1.000 58 E CA 2.108 58.659 56.400 0.251 0.000 0.803 58 E CB 0.026 29.861 29.700 0.225 0.000 0.750 58 E HN 0.496 nan 8.360 nan 0.000 0.448 59 D N 0.230 120.710 120.400 0.132 0.000 2.133 59 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 59 D C 1.974 178.345 176.300 0.118 0.000 0.997 59 D CA 1.092 55.157 54.000 0.108 0.000 0.840 59 D CB -0.107 40.736 40.800 0.072 0.000 0.947 59 D HN 0.222 nan 8.370 nan 0.000 0.452 60 L N -0.119 121.168 121.223 0.106 0.000 2.093 60 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 60 L C 2.349 179.306 176.870 0.144 0.000 1.085 60 L CA 0.502 55.401 54.840 0.099 0.000 0.755 60 L CB -0.342 41.748 42.059 0.051 0.000 0.904 60 L HN 0.010 nan 8.230 nan 0.000 0.435 61 V N 0.213 120.216 119.914 0.148 0.000 2.295 61 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 61 V C 2.337 178.592 176.094 0.268 0.000 1.049 61 V CA 1.834 64.244 62.300 0.183 0.000 1.024 61 V CB -0.314 31.562 31.823 0.090 0.000 0.648 61 V HN 0.302 nan 8.190 nan 0.000 0.447 62 I N 0.020 120.749 120.570 0.265 0.000 2.163 62 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 62 I C 2.629 178.842 176.117 0.158 0.000 1.085 62 I CA 2.116 63.549 61.300 0.222 0.000 1.347 62 I CB -0.436 37.667 38.000 0.172 0.000 1.044 62 I HN 0.425 nan 8.210 nan 0.000 0.408 63 E N 0.882 121.174 120.200 0.154 0.000 2.085 63 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 63 E C 2.201 178.891 176.600 0.151 0.000 0.994 63 E CA 1.519 57.998 56.400 0.131 0.000 0.801 63 E CB -0.146 29.628 29.700 0.122 0.000 0.743 63 E HN 0.408 nan 8.360 nan 0.000 0.453 64 F N 1.342 121.318 119.950 0.044 0.000 2.075 64 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 64 F C 1.976 177.791 175.800 0.024 0.000 1.113 64 F CA 1.556 59.573 58.000 0.028 0.000 1.218 64 F CB -0.283 38.725 39.000 0.014 0.000 0.984 64 F HN 0.002 nan 8.300 nan 0.000 0.472 65 I N -0.451 120.072 120.570 -0.079 0.000 2.226 65 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 65 I C 2.233 178.230 176.117 -0.199 0.000 1.100 65 I CA 1.769 62.952 61.300 -0.194 0.000 1.374 65 I CB -1.052 36.948 38.000 -0.000 0.000 1.057 65 I HN 0.143 nan 8.210 nan 0.000 0.413 66 T N -0.019 114.476 114.554 -0.098 0.000 2.720 66 T HA -0.253 4.097 4.350 -0.001 0.000 0.268 66 T C 1.771 176.418 174.700 -0.090 0.000 1.037 66 T CA 1.900 63.935 62.100 -0.109 0.000 1.144 66 T CB -0.234 68.641 68.868 0.011 0.000 0.864 66 T HN 0.345 nan 8.240 nan 0.000 0.444 67 E N 0.715 120.877 120.200 -0.063 0.000 2.028 67 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 67 E C 2.176 178.708 176.600 -0.113 0.000 0.988 67 E CA 1.124 57.506 56.400 -0.030 0.000 0.799 67 E CB -0.259 29.418 29.700 -0.039 0.000 0.755 67 E HN 0.226 nan 8.360 nan 0.000 0.447 68 M N 0.369 119.791 119.600 -0.297 0.000 2.065 68 M HA -0.151 4.329 4.480 -0.001 0.000 0.259 68 M C 2.309 178.510 176.300 -0.166 0.000 1.069 68 M CA 2.073 57.206 55.300 -0.278 0.000 1.110 68 M CB -1.588 30.747 32.600 -0.442 0.000 1.328 68 M HN 0.165 nan 8.290 nan 0.000 0.405 69 T N 0.104 114.541 114.554 -0.195 0.000 2.570 69 T HA -0.224 4.126 4.350 -0.001 0.000 0.266 69 T C 1.748 176.372 174.700 -0.126 0.000 1.071 69 T CA 1.834 63.825 62.100 -0.182 0.000 1.172 69 T CB -0.649 68.056 68.868 -0.272 0.000 0.864 69 T HN 0.349 nan 8.240 nan 0.000 0.421 70 H N 0.662 119.697 119.070 -0.058 0.000 2.390 70 H HA -0.008 4.547 4.556 -0.001 0.000 0.298 70 H C 2.416 177.720 175.328 -0.039 0.000 1.106 70 H CA 1.500 57.523 56.048 -0.041 0.000 1.297 70 H CB -0.169 29.572 29.762 -0.034 0.000 1.375 70 H HN 0.226 nan 8.280 nan 0.000 0.509 71 K N 0.317 120.757 120.400 0.066 0.000 2.167 71 K HA 0.089 4.408 4.320 -0.001 0.000 0.203 71 K C 2.226 178.828 176.600 0.004 0.000 1.052 71 K CA 0.786 57.087 56.287 0.024 0.000 0.956 71 K CB 0.068 32.567 32.500 -0.002 0.000 0.735 71 K HN 0.202 nan 8.250 nan 0.000 0.451 72 A N 0.173 122.983 122.820 -0.016 0.000 1.968 72 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 72 A C 2.023 179.603 177.584 -0.007 0.000 1.169 72 A CA 1.238 53.263 52.037 -0.020 0.000 0.638 72 A CB -0.400 18.576 19.000 -0.040 0.000 0.812 72 A HN 0.239 nan 8.150 nan 0.000 0.446 73 M N -0.124 119.478 119.600 0.003 0.000 2.202 73 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 73 M C 2.273 178.583 176.300 0.017 0.000 1.063 73 M CA 1.718 57.027 55.300 0.015 0.000 1.097 73 M CB -0.200 32.426 32.600 0.043 0.000 1.382 73 M HN 0.446 nan 8.290 nan 0.000 0.413 74 S N 0.262 115.974 115.700 0.020 0.000 2.348 74 S HA 0.095 4.565 4.470 -0.001 0.000 0.219 74 S C 1.028 175.632 174.600 0.007 0.000 1.033 74 S CA 0.266 58.474 58.200 0.014 0.000 0.974 74 S CB -0.098 63.110 63.200 0.014 0.000 0.868 74 S HN 0.413 nan 8.310 nan 0.000 0.459 75 I N 0.000 120.573 120.570 0.005 0.000 2.984 75 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 75 I CA 0.000 61.301 61.300 0.002 0.000 1.566 75 I CB 0.000 38.000 38.000 0.001 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494