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 1klj_1_L DATA FIRST_RESID 89 DATA SEQUENCE LIcVNENGGc EQYcSDHTGT KRScRcHEGY SLLADGVScT PTVEYPCGKI DATA SEQUENCE PILEKR 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 89 L HA 0.000 nan 4.340 nan 0.000 0.249 89 L C 0.000 176.889 176.870 0.032 0.000 1.165 89 L CA 0.000 54.856 54.840 0.027 0.000 0.813 89 L CB 0.000 42.071 42.059 0.019 0.000 0.961 90 I N 1.644 122.231 120.570 0.028 0.000 3.076 90 I HA -0.170 4.003 4.170 0.006 0.000 0.321 90 I C 0.849 176.979 176.117 0.021 0.000 1.216 90 I CA 0.779 62.093 61.300 0.022 0.000 1.460 90 I CB 0.206 38.213 38.000 0.012 0.000 1.313 90 I HN 0.858 nan 8.210 nan 0.000 0.546 91 c N 5.466 124.080 118.600 0.023 0.000 2.469 91 c HA 0.374 4.947 4.570 0.006 0.000 0.298 91 c C 1.439 175.540 174.090 0.018 0.000 1.436 91 c CA -0.591 55.752 56.329 0.024 0.000 1.783 91 c CB -1.428 41.103 42.510 0.035 0.000 2.726 91 c HN 0.684 nan 8.230 nan 0.000 0.541 92 V N 1.609 121.530 119.914 0.012 0.000 2.591 92 V HA -0.023 4.101 4.120 0.006 0.000 0.249 92 V C 1.068 177.167 176.094 0.009 0.000 1.053 92 V CA 1.211 63.516 62.300 0.008 0.000 1.068 92 V CB -0.657 31.168 31.823 0.003 0.000 0.689 92 V HN 0.718 nan 8.190 nan 0.000 0.462 93 N N 1.393 120.098 118.700 0.009 0.000 2.434 93 N HA 0.229 4.972 4.740 0.006 0.000 0.272 93 N C -0.175 175.340 175.510 0.009 0.000 1.040 93 N CA -0.355 52.699 53.050 0.008 0.000 0.956 93 N CB 0.790 39.281 38.487 0.007 0.000 1.108 93 N HN 0.078 nan 8.380 nan 0.000 0.481 94 E N 1.440 121.645 120.200 0.007 0.000 2.883 94 E HA -0.311 4.043 4.350 0.006 0.000 0.271 94 E C -0.329 176.276 176.600 0.008 0.000 1.049 94 E CA 0.583 56.986 56.400 0.006 0.000 0.817 94 E CB -1.544 28.159 29.700 0.005 0.000 1.407 94 E HN 0.901 nan 8.360 nan 0.000 0.434 95 N N -0.897 117.810 118.700 0.013 0.000 2.741 95 N HA -0.237 4.507 4.740 0.006 0.000 0.250 95 N C 0.631 176.152 175.510 0.019 0.000 1.115 95 N CA 2.252 55.314 53.050 0.019 0.000 0.724 95 N CB -1.376 37.121 38.487 0.017 0.000 1.090 95 N HN 0.821 nan 8.380 nan 0.000 0.558 96 G N -1.171 107.639 108.800 0.017 0.000 2.233 96 G HA2 -0.023 3.940 3.960 0.006 0.000 0.270 96 G HA3 -0.023 3.940 3.960 0.006 0.000 0.270 96 G C 1.550 176.458 174.900 0.014 0.000 1.011 96 G CA 1.226 46.337 45.100 0.018 0.000 0.762 96 G HN 1.792 nan 8.290 nan 0.000 0.511 97 G N -2.662 106.142 108.800 0.008 0.000 2.162 97 G HA2 -0.217 3.746 3.960 0.006 0.000 0.260 97 G HA3 -0.217 3.746 3.960 0.006 0.000 0.260 97 G C 0.669 175.568 174.900 -0.003 0.000 0.976 97 G CA 0.743 45.845 45.100 0.002 0.000 0.655 97 G HN 1.554 nan 8.290 nan 0.000 0.533 98 c N 0.235 118.834 118.600 -0.002 0.000 2.536 98 c HA 0.466 5.040 4.570 0.006 0.000 0.396 98 c C 1.914 175.981 174.090 -0.039 0.000 1.279 98 c CA 0.154 56.474 56.329 -0.014 0.000 2.148 98 c CB 1.222 43.731 42.510 -0.001 0.000 2.584 98 c HN 0.618 nan 8.230 nan 0.000 0.579 99 E N 0.561 120.723 120.200 -0.064 0.000 2.077 99 E HA -0.155 4.199 4.350 0.006 0.000 0.193 99 E C 1.339 177.851 176.600 -0.146 0.000 0.989 99 E CA 1.529 57.873 56.400 -0.092 0.000 0.800 99 E CB 0.270 29.909 29.700 -0.101 0.000 0.746 99 E HN 0.752 nan 8.360 nan 0.000 0.452 100 Q N -1.414 118.260 119.800 -0.210 0.000 3.046 100 Q HA 0.166 4.510 4.340 0.006 0.000 0.211 100 Q C -0.434 175.444 176.000 -0.203 0.000 1.153 100 Q CA -0.515 55.068 55.803 -0.366 0.000 0.326 100 Q CB 0.255 28.570 28.738 -0.704 0.000 5.660 100 Q HN 0.060 nan 8.270 nan 0.000 0.312 101 Y N 0.770 121.054 120.300 -0.026 0.000 2.320 101 Y HA 0.429 4.983 4.550 0.007 0.000 0.324 101 Y C 0.370 176.271 175.900 0.002 0.000 1.190 101 Y CA -1.641 56.455 58.100 -0.007 0.000 1.215 101 Y CB 0.787 39.248 38.460 0.002 0.000 1.221 101 Y HN 0.489 nan 8.280 nan 0.000 0.486 102 c N -0.625 118.075 118.600 0.168 0.000 3.213 102 c HA 0.987 5.560 4.570 0.006 0.000 0.319 102 c C -0.782 173.363 174.090 0.091 0.000 1.386 102 c CA -0.990 55.404 56.329 0.109 0.000 1.494 102 c CB 1.469 44.022 42.510 0.071 0.000 1.905 102 c HN 0.998 nan 8.230 nan 0.000 0.456 103 S N 0.131 115.885 115.700 0.090 0.000 2.543 103 S HA 0.641 5.114 4.470 0.006 0.000 0.273 103 S C -2.015 172.629 174.600 0.072 0.000 1.152 103 S CA -0.550 57.674 58.200 0.041 0.000 0.910 103 S CB 1.288 64.501 63.200 0.023 0.000 1.105 103 S HN 1.039 nan 8.310 nan 0.000 0.465 104 D N 0.033 120.429 120.400 -0.007 0.000 2.308 104 D HA 0.612 5.256 4.640 0.006 0.000 0.242 104 D C -0.719 175.552 176.300 -0.048 0.000 1.059 104 D CA -0.355 53.678 54.000 0.055 0.000 0.830 104 D CB 0.406 41.226 40.800 0.033 0.000 1.161 104 D HN 0.567 nan 8.370 nan 0.000 0.494 105 H N 0.056 119.130 119.070 0.007 0.000 2.525 105 H HA 0.459 5.014 4.556 -0.002 0.000 0.340 105 H C 1.351 176.682 175.328 0.004 0.000 1.168 105 H CA 0.181 56.231 56.048 0.005 0.000 1.247 105 H CB 1.332 31.097 29.762 0.005 0.000 1.568 105 H HN 0.719 nan 8.280 nan 0.000 0.536 106 T N -0.252 114.372 114.554 0.116 0.000 9.697 106 T HA -0.297 4.056 4.350 0.006 0.000 0.301 106 T C 0.869 175.596 174.700 0.045 0.000 1.577 106 T CA 1.250 63.389 62.100 0.065 0.000 1.753 106 T CB -1.597 67.308 68.868 0.062 0.000 2.069 106 T HN 1.238 nan 8.240 nan 0.000 0.499 107 G N -1.124 107.701 108.800 0.042 0.000 2.732 107 G HA2 0.592 4.555 3.960 0.006 0.000 0.295 107 G HA3 0.592 4.555 3.960 0.006 0.000 0.295 107 G C 0.358 175.276 174.900 0.030 0.000 1.456 107 G CA 0.533 45.651 45.100 0.030 0.000 1.050 107 G HN 1.640 nan 8.290 nan 0.000 0.525 108 T N -0.539 114.033 114.554 0.029 0.000 8.466 108 T HA -0.227 4.126 4.350 0.006 0.000 0.319 108 T C 0.794 175.512 174.700 0.030 0.000 2.022 108 T CA 1.849 63.964 62.100 0.025 0.000 3.147 108 T CB -1.021 67.857 68.868 0.017 0.000 2.153 108 T HN 0.646 nan 8.240 nan 0.000 1.109 109 K N 2.167 122.594 120.400 0.044 0.000 2.253 109 K HA 0.528 4.852 4.320 0.006 0.000 0.277 109 K C 0.022 176.677 176.600 0.092 0.000 1.053 109 K CA -0.654 55.661 56.287 0.047 0.000 0.892 109 K CB 0.651 33.175 32.500 0.040 0.000 1.102 109 K HN 0.524 nan 8.250 nan 0.000 0.469 110 R N 0.054 120.597 120.500 0.071 0.000 2.867 110 R HA 0.672 5.016 4.340 0.006 0.000 0.268 110 R C -1.375 174.970 176.300 0.075 0.000 1.014 110 R CA -0.800 55.365 56.100 0.108 0.000 0.946 110 R CB 1.795 32.138 30.300 0.072 0.000 1.208 110 R HN 0.275 nan 8.270 nan 0.000 0.477 111 S N 0.496 116.261 115.700 0.107 0.000 2.706 111 S HA 0.353 4.827 4.470 0.006 0.000 0.270 111 S C -0.906 173.743 174.600 0.082 0.000 1.163 111 S CA -0.850 57.393 58.200 0.071 0.000 1.042 111 S CB 0.859 64.087 63.200 0.047 0.000 1.079 111 S HN 0.683 nan 8.310 nan 0.000 0.474 112 c N 3.118 121.750 118.600 0.053 0.000 2.604 112 c HA 0.652 5.226 4.570 0.006 0.000 0.396 112 c C 1.085 175.207 174.090 0.052 0.000 1.282 112 c CA -0.481 55.877 56.329 0.048 0.000 2.292 112 c CB -0.187 42.334 42.510 0.018 0.000 2.633 112 c HN 0.867 nan 8.230 nan 0.000 0.620 113 R N 0.316 120.854 120.500 0.063 0.000 2.947 113 R HA 0.766 5.109 4.340 0.006 0.000 0.253 113 R C -1.450 174.834 176.300 -0.026 0.000 1.208 113 R CA -0.457 55.686 56.100 0.071 0.000 1.012 113 R CB 1.078 31.470 30.300 0.152 0.000 1.267 113 R HN 0.715 nan 8.270 nan 0.000 0.473 114 c N -0.362 118.233 118.600 -0.008 0.000 2.994 114 c HA 0.431 5.004 4.570 0.006 0.000 0.304 114 c C -0.306 173.782 174.090 -0.003 0.000 1.273 114 c CA -0.858 55.368 56.329 -0.172 0.000 1.537 114 c CB 1.531 44.004 42.510 -0.062 0.000 2.001 114 c HN 0.711 nan 8.230 nan 0.000 0.471 115 H N 1.337 120.270 119.070 -0.227 0.000 2.757 115 H HA 0.129 4.690 4.556 0.009 0.000 0.370 115 H C 0.296 175.762 175.328 0.231 0.000 1.172 115 H CA 0.714 56.863 56.048 0.167 0.000 1.426 115 H CB 0.652 30.456 29.762 0.070 0.000 1.438 115 H HN 0.811 nan 8.280 nan 0.000 0.612 116 E N 0.459 120.684 120.200 0.042 0.000 2.459 116 E HA 0.046 4.399 4.350 0.006 0.000 0.264 116 E C 0.710 177.538 176.600 0.379 0.000 1.055 116 E CA 1.143 57.633 56.400 0.150 0.000 0.957 116 E CB 0.019 29.712 29.700 -0.013 0.000 0.952 116 E HN 0.884 nan 8.360 nan 0.000 0.448 117 G N 1.826 110.746 108.800 0.200 0.000 2.176 117 G HA2 -0.285 3.678 3.960 0.006 0.000 0.253 117 G HA3 -0.285 3.678 3.960 0.006 0.000 0.253 117 G C -0.570 174.295 174.900 -0.059 0.000 0.979 117 G CA 0.550 45.691 45.100 0.068 0.000 0.641 117 G HN 0.456 nan 8.290 nan 0.000 0.530 118 Y N 0.043 120.382 120.300 0.065 0.000 2.602 118 Y HA 0.774 5.327 4.550 0.005 0.000 0.342 118 Y C 0.411 176.321 175.900 0.017 0.000 1.029 118 Y CA -0.671 57.447 58.100 0.030 0.000 1.080 118 Y CB 2.285 40.755 38.460 0.016 0.000 1.284 118 Y HN 0.113 nan 8.280 nan 0.000 0.485 119 S N 1.089 116.903 115.700 0.189 0.000 2.548 119 S HA 0.503 4.976 4.470 0.006 0.000 0.286 119 S C -1.678 172.974 174.600 0.086 0.000 1.098 119 S CA -0.618 57.644 58.200 0.104 0.000 0.930 119 S CB 1.485 64.720 63.200 0.058 0.000 1.070 119 S HN 0.487 nan 8.310 nan 0.000 0.480 120 L N 3.741 124.996 121.223 0.053 0.000 2.319 120 L HA 0.411 4.755 4.340 0.006 0.000 0.280 120 L C -0.607 176.277 176.870 0.025 0.000 1.099 120 L CA -0.175 54.684 54.840 0.031 0.000 0.828 120 L CB 0.145 42.217 42.059 0.022 0.000 1.150 120 L HN 0.492 nan 8.230 nan 0.000 0.442 121 L N 4.113 125.347 121.223 0.020 0.000 2.476 121 L HA 0.221 4.565 4.340 0.006 0.000 0.255 121 L C 1.540 178.415 176.870 0.009 0.000 1.218 121 L CA 1.026 55.875 54.840 0.015 0.000 0.819 121 L CB 0.293 42.360 42.059 0.013 0.000 1.119 121 L HN 0.816 nan 8.230 nan 0.000 0.485 122 A N 0.489 123.313 122.820 0.007 0.000 2.121 122 A HA -0.172 4.151 4.320 0.006 0.000 0.218 122 A C 1.765 179.351 177.584 0.003 0.000 1.154 122 A CA 1.279 53.318 52.037 0.004 0.000 0.679 122 A CB -0.729 18.273 19.000 0.003 0.000 0.795 122 A HN 0.897 nan 8.150 nan 0.000 0.458 123 D N -0.747 119.654 120.400 0.003 0.000 2.133 123 D HA -0.016 4.628 4.640 0.006 0.000 0.195 123 D C 1.503 177.804 176.300 0.002 0.000 0.997 123 D CA 2.520 56.522 54.000 0.002 0.000 0.840 123 D CB -0.327 40.474 40.800 0.002 0.000 0.947 123 D HN 0.727 nan 8.370 nan 0.000 0.452 124 G N -1.433 107.369 108.800 0.002 0.000 2.213 124 G HA2 -0.262 3.702 3.960 0.006 0.000 0.226 124 G HA3 -0.262 3.702 3.960 0.006 0.000 0.226 124 G C 1.077 175.978 174.900 0.001 0.000 0.992 124 G CA 1.100 46.202 45.100 0.003 0.000 0.632 124 G HN 1.073 nan 8.290 nan 0.000 0.511 125 V N -3.430 116.482 119.914 -0.003 0.000 3.305 125 V HA 0.546 4.670 4.120 0.006 0.000 0.247 125 V C 1.123 177.203 176.094 -0.024 0.000 1.426 125 V CA 1.103 63.396 62.300 -0.011 0.000 1.162 125 V CB 0.392 32.209 31.823 -0.009 0.000 0.961 125 V HN 0.412 nan 8.190 nan 0.000 0.449 126 S N 0.867 116.558 115.700 -0.015 0.000 2.580 126 S HA 0.506 4.979 4.470 0.006 0.000 0.274 126 S C -0.123 174.473 174.600 -0.006 0.000 1.329 126 S CA -0.048 58.143 58.200 -0.015 0.000 1.036 126 S CB 0.969 64.168 63.200 -0.002 0.000 0.919 126 S HN 0.659 nan 8.310 nan 0.000 0.515 127 c N 2.112 120.708 118.600 -0.006 0.000 2.382 127 c HA 0.779 5.352 4.570 0.006 0.000 0.327 127 c C 0.674 174.865 174.090 0.169 0.000 1.250 127 c CA -0.690 55.670 56.329 0.051 0.000 1.707 127 c CB 1.024 43.479 42.510 -0.092 0.000 2.272 127 c HN 0.818 nan 8.230 nan 0.000 0.506 128 T N 3.605 118.280 114.554 0.201 0.000 2.848 128 T HA 0.493 4.847 4.350 0.006 0.000 0.285 128 T C -2.815 171.932 174.700 0.079 0.000 0.995 128 T CA -1.308 60.876 62.100 0.141 0.000 0.970 128 T CB 1.229 70.132 68.868 0.057 0.000 0.976 128 T HN 0.362 nan 8.240 nan 0.000 0.441 129 P HA 0.090 nan 4.420 nan 0.000 0.265 129 P C 0.603 177.773 177.300 -0.217 0.000 1.187 129 P CA 0.224 63.082 63.100 -0.404 0.000 0.766 129 P CB 0.526 32.018 31.700 -0.346 0.000 0.820 130 T N -1.493 112.929 114.554 -0.219 0.000 2.975 130 T HA 0.278 4.631 4.350 0.006 0.000 0.257 130 T C 0.507 175.142 174.700 -0.108 0.000 1.003 130 T CA 0.016 62.050 62.100 -0.110 0.000 0.932 130 T CB -0.370 68.466 68.868 -0.053 0.000 1.087 130 T HN 0.254 nan 8.240 nan 0.000 0.512 131 V N -1.570 118.255 119.914 -0.148 0.000 3.158 131 V HA 0.607 4.731 4.120 0.006 0.000 0.315 131 V C 1.149 177.136 176.094 -0.179 0.000 1.148 131 V CA -0.952 61.277 62.300 -0.117 0.000 1.042 131 V CB 1.958 33.739 31.823 -0.069 0.000 1.101 131 V HN 0.123 nan 8.190 nan 0.000 0.448 132 E N -0.210 119.870 120.200 -0.200 0.000 2.208 132 E HA -0.001 4.353 4.350 0.006 0.000 0.193 132 E C -0.337 175.840 176.600 -0.706 0.000 0.988 132 E CA 1.077 57.214 56.400 -0.437 0.000 0.828 132 E CB 0.082 29.503 29.700 -0.463 0.000 0.763 132 E HN 0.777 nan 8.360 nan 0.000 0.478 133 Y N 0.985 121.249 120.300 -0.060 0.000 2.584 133 Y HA 0.270 4.823 4.550 0.005 0.000 0.358 133 Y C -2.175 173.688 175.900 -0.062 0.000 1.028 133 Y CA -2.229 55.841 58.100 -0.051 0.000 1.148 133 Y CB 0.887 39.332 38.460 -0.025 0.000 1.126 133 Y HN 0.045 nan 8.280 nan 0.000 0.658 134 P HA 0.009 nan 4.420 nan 0.000 0.267 134 P C 0.291 177.628 177.300 0.061 0.000 1.200 134 P CA -0.115 62.917 63.100 -0.113 0.000 0.772 134 P CB 0.920 32.309 31.700 -0.519 0.000 0.855 135 C N 0.260 119.634 119.300 0.123 0.000 2.679 135 C HA 0.514 4.977 4.460 0.006 0.000 0.417 135 C C 1.670 176.711 174.990 0.084 0.000 1.302 135 C CA 0.447 59.505 59.018 0.068 0.000 1.973 135 C CB -1.058 26.639 27.740 -0.072 0.000 2.715 135 C HN 1.022 nan 8.230 nan 0.000 0.628 136 G N 1.936 110.759 108.800 0.039 0.000 2.155 136 G HA2 -0.239 3.724 3.960 0.006 0.000 0.257 136 G HA3 -0.239 3.724 3.960 0.006 0.000 0.257 136 G C -0.222 174.714 174.900 0.061 0.000 0.983 136 G CA 0.861 45.980 45.100 0.032 0.000 0.676 136 G HN 0.986 nan 8.290 nan 0.000 0.528 137 K N -0.016 120.435 120.400 0.084 0.000 2.221 137 K HA 0.723 5.046 4.320 0.006 0.000 0.258 137 K C 0.306 176.950 176.600 0.073 0.000 0.944 137 K CA -0.760 55.575 56.287 0.080 0.000 0.823 137 K CB 0.981 33.531 32.500 0.082 0.000 1.113 137 K HN 0.147 nan 8.250 nan 0.000 0.431 138 I N 6.972 127.577 120.570 0.058 0.000 2.313 138 I HA 0.174 4.347 4.170 0.006 0.000 0.286 138 I C -1.648 174.507 176.117 0.064 0.000 1.091 138 I CA -2.252 59.081 61.300 0.054 0.000 1.216 138 I CB 1.146 39.167 38.000 0.034 0.000 1.434 138 I HN 0.478 nan 8.210 nan 0.000 0.487 139 P HA -0.282 nan 4.420 nan 0.000 0.218 139 P C 1.807 179.147 177.300 0.066 0.000 1.165 139 P CA 1.428 64.596 63.100 0.113 0.000 0.922 139 P CB 0.307 32.142 31.700 0.226 0.000 0.794 140 I N -1.508 119.095 120.570 0.055 0.000 2.248 140 I HA -0.209 3.964 4.170 0.006 0.000 0.248 140 I C 2.062 178.194 176.117 0.026 0.000 1.107 140 I CA 1.725 63.047 61.300 0.035 0.000 1.373 140 I CB -1.170 36.846 38.000 0.026 0.000 1.055 140 I HN -0.035 nan 8.210 nan 0.000 0.418 141 L N -0.830 120.408 121.223 0.026 0.000 2.202 141 L HA -0.093 4.250 4.340 0.006 0.000 0.205 141 L C 2.348 179.228 176.870 0.018 0.000 1.083 141 L CA 0.513 55.365 54.840 0.019 0.000 0.790 141 L CB -0.511 41.559 42.059 0.019 0.000 0.942 141 L HN 0.089 nan 8.230 nan 0.000 0.452 142 E N 1.207 121.421 120.200 0.022 0.000 2.031 142 E HA -0.180 4.173 4.350 0.006 0.000 0.193 142 E C 1.868 178.473 176.600 0.008 0.000 0.994 142 E CA 1.276 57.686 56.400 0.016 0.000 0.800 142 E CB 0.077 29.788 29.700 0.018 0.000 0.752 142 E HN 0.169 nan 8.360 nan 0.000 0.447 143 K N 0.828 121.235 120.400 0.011 0.000 2.585 143 K HA -0.059 4.265 4.320 0.006 0.000 0.194 143 K C 0.089 176.692 176.600 0.006 0.000 1.037 143 K CA 0.280 56.570 56.287 0.005 0.000 0.964 143 K CB -0.162 32.344 32.500 0.011 0.000 0.787 143 K HN 0.054 nan 8.250 nan 0.000 0.488 144 R N 0.000 120.505 120.500 0.008 0.000 0.000 144 R HA 0.000 4.344 4.340 0.006 0.000 0.000 144 R CA 0.000 56.104 56.100 0.007 0.000 0.000 144 R CB 0.000 30.302 30.300 0.003 0.000 0.000 144 R HN 0.000 nan 8.270 nan 0.000 0.000