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 1b28_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG MSVNSYIYQL VMESFKKEGR DATA SEQUENCE IGA 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 101 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 101 M C 0.000 176.300 176.300 -0.000 0.000 1.140 101 M CA 0.000 55.301 55.300 0.001 0.000 0.988 101 M CB 0.000 32.603 32.600 0.004 0.000 1.302 102 K N 3.496 123.893 120.400 -0.004 0.000 2.589 102 K HA 0.274 4.592 4.320 -0.004 0.000 0.298 102 K C -1.917 174.679 176.600 -0.007 0.000 1.136 102 K CA -0.330 55.954 56.287 -0.004 0.000 1.020 102 K CB 1.373 33.872 32.500 -0.001 0.000 1.345 102 K HN 0.207 8.454 8.250 -0.006 0.000 0.478 103 G N 2.747 111.540 108.800 -0.011 0.000 3.246 103 G HA2 -0.076 3.879 3.960 -0.008 0.000 0.234 103 G HA3 -0.076 3.878 3.960 -0.010 0.000 0.234 103 G C -1.056 173.832 174.900 -0.020 0.000 3.750 103 G CA -0.064 45.029 45.100 -0.012 0.000 0.588 103 G HN 0.382 8.663 8.290 -0.015 0.000 0.345 104 M N 0.655 120.239 119.600 -0.027 0.000 2.755 104 M HA 0.139 4.593 4.480 -0.045 0.000 0.247 104 M C 0.759 177.040 176.300 -0.031 0.000 1.275 104 M CA 1.508 56.782 55.300 -0.043 0.000 1.252 104 M CB 0.455 33.010 32.600 -0.075 0.000 1.215 104 M HN -0.370 7.907 8.290 -0.022 0.000 0.527 105 S N -1.521 114.166 115.700 -0.022 0.000 2.310 105 S HA 0.068 4.531 4.470 -0.012 0.000 0.205 105 S C 0.091 174.688 174.600 -0.005 0.000 1.020 105 S CA 1.937 60.131 58.200 -0.010 0.000 0.939 105 S CB 0.459 63.658 63.200 -0.002 0.000 0.919 105 S HN -0.221 8.076 8.310 -0.022 0.000 0.501 106 K N -3.304 117.095 120.400 -0.001 0.000 2.813 106 K HA 0.124 4.443 4.320 -0.002 0.000 0.255 106 K C -1.602 174.999 176.600 0.002 0.000 2.037 106 K CA 0.572 56.859 56.287 0.000 0.000 1.111 106 K CB 1.147 33.648 32.500 0.003 0.000 2.355 106 K HN -0.346 7.904 8.250 0.000 0.000 0.363 107 M N -0.252 119.353 119.600 0.007 0.000 3.269 107 M HA 0.427 4.913 4.480 0.009 0.000 0.340 107 M C -2.526 173.785 176.300 0.019 0.000 1.662 107 M CA -1.517 53.789 55.300 0.011 0.000 0.547 107 M CB 1.232 33.837 32.600 0.008 0.000 1.449 107 M HN -0.059 8.236 8.290 0.008 0.000 0.459 108 P HA 0.226 4.668 4.420 0.037 0.000 0.226 108 P C -1.439 175.900 177.300 0.065 0.000 1.832 108 P CA -0.482 62.640 63.100 0.038 0.000 1.092 108 P CB -1.562 30.155 31.700 0.028 0.000 1.873 109 Q N 3.045 122.887 119.800 0.070 0.000 2.259 109 Q HA 0.096 4.491 4.340 0.092 0.000 0.249 109 Q C -0.796 175.305 176.000 0.169 0.000 0.914 109 Q CA -0.136 55.720 55.803 0.089 0.000 0.904 109 Q CB 0.920 29.682 28.738 0.040 0.000 1.213 109 Q HN -0.347 7.909 8.270 0.050 0.044 0.428 110 F N 5.822 125.756 119.950 -0.028 0.000 2.671 110 F HA 0.235 4.745 4.527 -0.028 0.000 0.332 110 F C -1.816 173.939 175.800 -0.075 0.000 1.189 110 F CA -0.503 57.476 58.000 -0.034 0.000 0.988 110 F CB 1.988 40.981 39.000 -0.012 0.000 1.258 110 F HN 0.154 8.558 8.300 0.174 0.000 0.471 111 N N 5.334 123.762 118.700 -0.453 0.000 2.455 111 N HA 0.253 4.758 4.740 -0.392 0.000 0.280 111 N C -1.040 174.056 175.510 -0.689 0.000 1.055 111 N CA -0.272 52.501 53.050 -0.462 0.000 0.961 111 N CB 0.768 39.094 38.487 -0.269 0.000 1.121 111 N HN 0.067 8.265 8.380 -0.304 0.000 0.476 112 L N 1.683 122.494 121.223 -0.686 0.000 2.376 112 L HA 0.234 4.217 4.340 -0.594 0.000 0.267 112 L C -0.048 176.481 176.870 -0.569 0.000 1.035 112 L CA -0.618 53.792 54.840 -0.716 0.000 0.800 112 L CB 1.890 43.327 42.059 -1.037 0.000 1.290 112 L HN 0.328 8.181 8.230 -0.629 0.000 0.462 113 R N 0.761 121.026 120.500 -0.390 0.000 2.487 113 R HA 0.292 4.524 4.340 -0.181 0.000 0.288 113 R C -1.644 174.749 176.300 0.155 0.000 1.394 113 R CA -0.327 55.691 56.100 -0.137 0.000 1.155 113 R CB 0.478 30.745 30.300 -0.055 0.000 1.156 113 R HN 0.302 8.392 8.270 -0.300 0.000 0.553 114 W N 2.401 123.680 121.300 -0.036 0.000 2.781 114 W HA 0.383 5.031 4.660 -0.020 0.000 0.345 114 W C -1.996 174.514 176.519 -0.015 0.000 1.085 114 W CA -4.004 53.327 57.345 -0.022 0.000 1.198 114 W CB -0.745 28.704 29.460 -0.019 0.000 1.423 114 W HN 0.019 8.184 8.180 -0.026 0.000 0.532 115 P HA 0.027 4.501 4.420 0.090 0.000 0.266 115 P C 0.148 177.523 177.300 0.125 0.000 1.195 115 P CA -0.397 62.772 63.100 0.116 0.000 0.768 115 P CB 0.893 32.632 31.700 0.065 0.000 0.838 116 R N 4.364 124.915 120.500 0.085 0.000 2.127 116 R HA -0.419 3.979 4.340 0.097 0.000 0.238 116 R C 1.729 178.072 176.300 0.073 0.000 1.134 116 R CA 3.214 59.361 56.100 0.078 0.000 0.975 116 R CB -0.417 29.913 30.300 0.049 0.000 0.865 116 R HN 0.528 8.838 8.270 0.066 0.000 0.447 117 E N -1.897 118.336 120.200 0.055 0.000 2.106 117 E HA -0.253 4.119 4.350 0.038 0.000 0.192 117 E C 2.155 178.779 176.600 0.041 0.000 0.984 117 E CA 2.813 59.237 56.400 0.039 0.000 0.806 117 E CB -0.423 29.291 29.700 0.022 0.000 0.750 117 E HN 0.289 8.654 8.360 0.050 0.026 0.458 118 V N 0.020 119.959 119.914 0.041 0.000 2.343 118 V HA -0.385 3.718 4.120 -0.028 0.000 0.247 118 V C 1.891 178.032 176.094 0.077 0.000 1.051 118 V CA 3.755 66.057 62.300 0.004 0.000 1.036 118 V CB -0.231 31.547 31.823 -0.077 0.000 0.654 118 V HN -0.703 7.428 8.190 0.055 0.092 0.451 119 L N -0.958 120.385 121.223 0.200 0.000 2.141 119 L HA -0.300 4.291 4.340 0.417 0.000 0.209 119 L C 1.484 178.452 176.870 0.164 0.000 1.094 119 L CA 3.330 58.337 54.840 0.278 0.000 0.763 119 L CB -0.416 41.806 42.059 0.273 0.000 0.908 119 L HN -0.196 8.150 8.230 0.193 0.000 0.437 120 D N -0.687 119.778 120.400 0.107 0.000 2.224 120 D HA -0.215 4.471 4.640 0.076 0.000 0.205 120 D C 2.602 178.941 176.300 0.065 0.000 0.965 120 D CA 3.591 57.636 54.000 0.074 0.000 0.852 120 D CB -0.306 40.525 40.800 0.052 0.000 0.947 120 D HN -0.128 8.172 8.370 0.101 0.130 0.494 121 L N 0.378 121.638 121.223 0.061 0.000 2.179 121 L HA -0.178 4.185 4.340 0.037 0.000 0.208 121 L C 0.939 177.856 176.870 0.078 0.000 1.096 121 L CA 2.609 57.478 54.840 0.048 0.000 0.779 121 L CB -0.170 41.903 42.059 0.023 0.000 0.922 121 L HN -0.501 7.638 8.230 0.064 0.130 0.443 122 V N 0.514 120.502 119.914 0.123 0.000 2.407 122 V HA -0.529 3.746 4.120 0.258 0.000 0.248 122 V C 1.671 177.871 176.094 0.177 0.000 1.055 122 V CA 4.767 67.196 62.300 0.215 0.000 1.049 122 V CB -0.595 31.406 31.823 0.297 0.000 0.662 122 V HN -0.251 7.917 8.190 0.118 0.093 0.455 123 R N -1.704 118.875 120.500 0.130 0.000 2.096 123 R HA -0.473 3.919 4.340 0.087 0.000 0.240 123 R C 2.176 178.501 176.300 0.043 0.000 1.139 123 R CA 3.110 59.260 56.100 0.082 0.000 0.952 123 R CB -0.723 29.617 30.300 0.067 0.000 0.854 123 R HN 0.130 8.287 8.270 0.134 0.193 0.436 124 K N -0.024 120.398 120.400 0.037 0.000 1.991 124 K HA -0.288 4.181 4.320 0.006 -0.146 0.212 124 K C 2.468 179.058 176.600 -0.016 0.000 1.049 124 K CA 3.320 59.614 56.287 0.011 0.000 0.932 124 K CB -0.297 32.211 32.500 0.014 0.000 0.717 124 K HN -0.273 7.821 8.250 0.052 0.187 0.441 125 V N -0.357 119.546 119.914 -0.019 0.000 2.392 125 V HA -0.393 3.854 4.120 -0.083 -0.177 0.249 125 V C 2.115 178.089 176.094 -0.201 0.000 1.059 125 V CA 4.073 66.315 62.300 -0.097 0.000 1.051 125 V CB -0.329 31.451 31.823 -0.072 0.000 0.658 125 V HN 0.001 8.204 8.190 0.022 0.000 0.455 126 A N -1.168 121.553 122.820 -0.165 0.000 1.972 126 A HA -0.384 3.747 4.320 -0.315 0.000 0.219 126 A C 1.754 179.282 177.584 -0.094 0.000 1.169 126 A CA 3.231 55.169 52.037 -0.166 0.000 0.635 126 A CB -0.933 18.049 19.000 -0.030 0.000 0.810 126 A HN 0.007 8.108 8.150 -0.059 0.013 0.446 127 E N -1.479 118.687 120.200 -0.056 0.000 2.072 127 E HA -0.312 4.020 4.350 -0.031 0.000 0.190 127 E C 2.391 178.962 176.600 -0.048 0.000 0.982 127 E CA 2.663 59.040 56.400 -0.038 0.000 0.803 127 E CB -0.064 29.624 29.700 -0.020 0.000 0.755 127 E HN -0.424 7.786 8.360 -0.045 0.123 0.453 128 E N -1.717 118.449 120.200 -0.058 0.000 2.038 128 E HA -0.267 4.060 4.350 -0.037 0.000 0.195 128 E C 2.109 178.672 176.600 -0.062 0.000 1.000 128 E CA 2.309 58.677 56.400 -0.053 0.000 0.803 128 E CB 0.025 29.692 29.700 -0.055 0.000 0.750 128 E HN -0.372 7.952 8.360 -0.061 0.000 0.448 129 N N -3.633 115.009 118.700 -0.095 0.000 2.494 129 N HA -0.024 4.677 4.740 -0.064 0.000 0.182 129 N C -0.102 175.366 175.510 -0.071 0.000 1.076 129 N CA 0.544 53.540 53.050 -0.090 0.000 0.908 129 N CB 0.415 38.819 38.487 -0.138 0.000 0.967 129 N HN -0.386 7.919 8.380 -0.125 0.000 0.449 130 G N -0.294 108.466 108.800 -0.068 0.000 2.351 130 G HA2 -0.300 3.672 3.960 -0.038 0.000 0.297 130 G HA3 -0.300 3.640 3.960 -0.033 0.000 0.297 130 G C -1.287 173.589 174.900 -0.041 0.000 1.054 130 G CA 0.548 45.622 45.100 -0.044 0.000 1.123 130 G HN -0.566 7.475 8.290 -0.076 0.203 0.512 131 M N 0.373 119.940 119.600 -0.055 0.000 2.484 131 M HA 0.308 4.782 4.480 -0.010 0.000 0.289 131 M C -1.509 174.791 176.300 0.000 0.000 1.206 131 M CA -1.384 53.898 55.300 -0.029 0.000 0.892 131 M CB 3.483 36.054 32.600 -0.050 0.000 1.712 131 M HN -0.166 8.077 8.290 -0.079 0.000 0.462 132 S N 3.359 119.079 115.700 0.033 0.000 2.562 132 S HA 0.106 4.603 4.470 0.045 0.000 0.281 132 S C 1.334 176.008 174.600 0.124 0.000 1.333 132 S CA -0.171 58.063 58.200 0.057 0.000 1.052 132 S CB 0.810 64.034 63.200 0.040 0.000 0.884 132 S HN 0.276 8.602 8.310 0.027 0.000 0.506 133 V N 3.292 123.289 119.914 0.137 0.000 2.490 133 V HA -0.361 3.978 4.120 0.366 0.000 0.250 133 V C 1.273 177.480 176.094 0.187 0.000 1.061 133 V CA 3.291 65.724 62.300 0.221 0.000 1.064 133 V CB -0.484 31.444 31.823 0.175 0.000 0.670 133 V HN 0.461 8.708 8.190 0.095 0.000 0.461 134 N N 0.890 119.660 118.700 0.116 0.000 2.043 134 N HA -0.244 4.555 4.740 0.098 0.000 0.193 134 N C 2.160 177.741 175.510 0.118 0.000 1.037 134 N CA 3.230 56.335 53.050 0.092 0.000 0.851 134 N CB -0.619 37.891 38.487 0.038 0.000 1.027 134 N HN 0.300 8.735 8.380 0.091 0.000 0.422 135 S N -0.524 115.234 115.700 0.098 0.000 2.481 135 S HA -0.202 4.304 4.470 0.060 0.000 0.231 135 S C 1.319 176.071 174.600 0.254 0.000 0.996 135 S CA 2.312 60.584 58.200 0.120 0.000 0.942 135 S CB -0.184 63.049 63.200 0.055 0.000 0.768 135 S HN -0.034 8.324 8.310 0.080 0.000 0.520 136 Y N 3.806 124.171 120.300 0.109 0.000 2.130 136 Y HA -0.324 4.277 4.550 0.085 0.000 0.287 136 Y C 1.414 177.379 175.900 0.109 0.000 1.124 136 Y CA 2.427 60.586 58.100 0.098 0.000 1.118 136 Y CB -0.246 38.261 38.460 0.079 0.000 0.994 136 Y HN -0.624 7.676 8.280 0.291 0.155 0.497 137 I N -2.167 118.299 120.570 -0.174 0.000 2.493 137 I HA -0.464 3.461 4.170 -0.408 0.000 0.254 137 I C 1.337 177.432 176.117 -0.036 0.000 1.160 137 I CA 2.459 63.639 61.300 -0.199 0.000 1.445 137 I CB -0.542 37.443 38.000 -0.025 0.000 1.086 137 I HN -0.455 7.780 8.210 0.043 0.000 0.433 138 Y N 0.788 121.063 120.300 -0.042 0.000 2.207 138 Y HA -0.559 3.967 4.550 -0.039 0.000 0.287 138 Y C 1.501 177.370 175.900 -0.051 0.000 1.156 138 Y CA 4.391 62.473 58.100 -0.030 0.000 1.182 138 Y CB -0.028 38.438 38.460 0.010 0.000 0.979 138 Y HN -0.647 7.610 8.280 0.204 0.145 0.521 139 Q N -1.820 118.032 119.800 0.087 0.000 2.311 139 Q HA -0.184 4.128 4.340 -0.046 0.000 0.203 139 Q C 1.875 177.813 176.000 -0.104 0.000 0.954 139 Q CA 2.193 58.002 55.803 0.010 0.000 0.885 139 Q CB -0.862 27.962 28.738 0.144 0.000 0.963 139 Q HN -0.577 7.626 8.270 0.161 0.163 0.471 140 L N -1.597 119.525 121.223 -0.168 0.000 2.209 140 L HA -0.102 4.146 4.340 -0.154 0.000 0.207 140 L C 1.593 178.277 176.870 -0.310 0.000 1.094 140 L CA 2.405 57.117 54.840 -0.213 0.000 0.790 140 L CB -0.162 41.741 42.059 -0.260 0.000 0.932 140 L HN -0.334 7.622 8.230 -0.165 0.175 0.447 141 V N -2.583 117.090 119.914 -0.402 0.000 2.667 141 V HA -0.314 3.287 4.120 -0.866 0.000 0.252 141 V C 1.819 177.409 176.094 -0.841 0.000 1.065 141 V CA 3.653 65.494 62.300 -0.764 0.000 1.083 141 V CB -0.841 30.574 31.823 -0.680 0.000 0.692 141 V HN 0.096 8.096 8.190 -0.317 0.000 0.468 142 M N -2.338 116.986 119.600 -0.461 0.000 2.388 142 M HA -0.072 4.298 4.480 -0.184 0.000 0.265 142 M C 1.153 177.361 176.300 -0.152 0.000 1.088 142 M CA 1.634 56.776 55.300 -0.264 0.000 1.134 142 M CB -0.570 31.883 32.600 -0.245 0.000 1.384 142 M HN -0.661 7.268 8.290 -0.405 0.118 0.447 143 E N -2.972 117.135 120.200 -0.155 0.000 2.274 143 E HA -0.162 4.159 4.350 -0.048 0.000 0.194 143 E C 0.860 177.406 176.600 -0.089 0.000 0.996 143 E CA 1.600 57.948 56.400 -0.087 0.000 0.840 143 E CB 0.345 30.008 29.700 -0.062 0.000 0.772 143 E HN -0.212 7.839 8.360 -0.200 0.189 0.491 144 S N -1.856 113.739 115.700 -0.175 0.000 2.388 144 S HA 0.022 4.459 4.470 -0.055 0.000 0.223 144 S C 0.224 174.839 174.600 0.025 0.000 1.034 144 S CA 2.375 60.501 58.200 -0.123 0.000 0.963 144 S CB 0.899 63.966 63.200 -0.222 0.000 0.827 144 S HN -0.647 7.341 8.310 -0.284 0.152 0.481 145 F N 0.982 120.899 119.950 -0.055 0.000 2.494 145 F HA 0.011 4.513 4.527 -0.042 0.000 0.351 145 F C -0.236 175.537 175.800 -0.046 0.000 1.205 145 F CA -0.645 57.323 58.000 -0.053 0.000 1.125 145 F CB -1.961 36.996 39.000 -0.073 0.000 1.268 145 F HN -0.165 7.777 8.300 -0.400 0.118 0.593 146 K N -0.148 120.334 120.400 0.135 0.000 1.386 146 K HA -0.152 4.202 4.320 0.056 0.000 0.084 146 K C 0.099 176.724 176.600 0.043 0.000 2.391 146 K CA 1.024 57.349 56.287 0.064 0.000 1.047 146 K CB 1.245 33.767 32.500 0.036 0.000 2.660 146 K HN -0.268 8.072 8.250 0.149 0.000 0.355 147 K N 2.109 122.536 120.400 0.045 0.000 2.737 147 K HA -0.003 4.330 4.320 0.021 0.000 0.251 147 K C -0.809 175.808 176.600 0.028 0.000 1.280 147 K CA -0.384 55.921 56.287 0.029 0.000 1.219 147 K CB -1.709 30.805 32.500 0.024 0.000 1.587 147 K HN -0.373 7.914 8.250 0.061 0.000 0.279 148 E N 2.299 122.513 120.200 0.024 0.000 1.187 148 E HA -0.052 4.304 4.350 0.010 0.000 0.208 148 E C -1.010 175.595 176.600 0.009 0.000 1.023 148 E CA 0.349 56.758 56.400 0.014 0.000 0.949 148 E CB 0.996 30.705 29.700 0.015 0.000 4.811 148 E HN 0.398 8.642 8.360 0.026 0.132 0.630 149 G N 0.078 108.886 108.800 0.015 0.000 2.756 149 G HA2 -0.309 3.659 3.960 0.013 0.000 0.272 149 G HA3 -0.309 3.654 3.960 0.004 0.000 0.272 149 G C -0.517 174.381 174.900 -0.002 0.000 1.128 149 G CA 0.090 45.195 45.100 0.008 0.000 1.145 149 G HN -0.492 7.693 8.290 0.026 0.120 0.545 150 R N 0.819 121.320 120.500 0.002 0.000 1.904 150 R HA 0.080 4.390 4.340 -0.050 0.000 0.178 150 R C 0.370 176.648 176.300 -0.037 0.000 1.718 150 R CA 0.544 56.623 56.100 -0.035 0.000 1.331 150 R CB 0.379 30.648 30.300 -0.051 0.000 1.089 150 R HN -0.260 8.025 8.270 0.025 0.000 0.479 151 I N -0.827 119.734 120.570 -0.014 0.000 2.208 151 I HA -0.197 3.954 4.170 -0.030 0.000 0.245 151 I C 0.920 177.041 176.117 0.007 0.000 1.097 151 I CA 1.704 63.003 61.300 -0.001 0.000 1.363 151 I CB 0.028 38.059 38.000 0.051 0.000 1.051 151 I HN -0.067 8.155 8.210 0.019 0.000 0.413 152 G N -0.337 108.473 108.800 0.016 0.000 3.199 152 G HA2 -0.091 3.877 3.960 0.014 0.000 0.184 152 G HA3 -0.091 3.879 3.960 0.018 0.000 0.184 152 G C -1.440 173.463 174.900 0.006 0.000 1.974 152 G CA -0.327 44.781 45.100 0.014 0.000 0.885 152 G HN 0.029 8.334 8.290 0.026 0.000 0.575 153 A N 0.000 122.824 122.820 0.007 0.000 0.000 153 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 153 A CA 0.000 52.039 52.037 0.003 0.000 0.000 153 A CB 0.000 19.002 19.000 0.003 0.000 0.000 153 A HN 0.000 8.157 8.150 0.011 0.000 0.000