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 2kmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVCAcPKIL KPVcGSDGRT YANScIARCN GVSIKSEGSc PTGI 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 1 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 1 K C 0.000 176.598 176.600 -0.003 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 K N 0.481 120.879 120.400 -0.003 0.000 2.512 2 K HA 0.367 4.685 4.320 -0.004 0.000 0.263 2 K C 0.037 176.634 176.600 -0.004 0.000 0.966 2 K CA -0.404 55.881 56.287 -0.004 0.000 0.851 2 K CB 1.855 34.352 32.500 -0.005 0.000 1.395 2 K HN -0.136 8.112 8.250 -0.003 0.000 0.440 3 V N -1.249 118.662 119.914 -0.004 0.000 2.667 3 V HA -0.049 4.070 4.120 -0.003 0.000 0.252 3 V C -0.087 176.005 176.094 -0.004 0.000 1.065 3 V CA 1.212 63.510 62.300 -0.004 0.000 1.083 3 V CB 0.211 32.032 31.823 -0.003 0.000 0.692 3 V HN 0.058 8.246 8.190 -0.004 0.000 0.468 4 C N 1.705 121.002 119.300 -0.005 0.000 2.534 4 C HA 0.178 4.634 4.460 -0.005 0.000 0.385 4 C C -0.826 174.161 174.990 -0.006 0.000 1.264 4 C CA -0.275 58.739 59.018 -0.006 0.000 2.342 4 C CB -0.450 27.285 27.740 -0.008 0.000 2.564 4 C HN -0.273 7.953 8.230 -0.006 0.000 0.603 5 A N 1.913 124.729 122.820 -0.006 0.000 2.459 5 A HA 0.225 4.542 4.320 -0.005 0.000 0.296 5 A C -0.894 176.686 177.584 -0.006 0.000 1.039 5 A CA -0.418 51.616 52.037 -0.005 0.000 0.698 5 A CB 1.184 20.182 19.000 -0.003 0.000 1.261 5 A HN -0.135 8.012 8.150 -0.006 0.000 0.405 6 c N 3.338 121.934 118.600 -0.007 0.000 2.703 6 c HA 0.088 4.652 4.570 -0.009 0.000 0.411 6 c C -0.935 173.154 174.090 -0.002 0.000 1.290 6 c CA -1.288 55.037 56.329 -0.007 0.000 2.054 6 c CB -0.987 41.518 42.510 -0.009 0.000 2.732 6 c HN 0.156 8.382 8.230 -0.007 0.000 0.650 7 P HA 0.135 4.556 4.420 0.001 0.000 0.274 7 P C -0.843 176.460 177.300 0.005 0.000 1.231 7 P CA -0.540 62.562 63.100 0.002 0.000 0.790 7 P CB 0.931 32.632 31.700 0.002 0.000 0.951 8 K N -1.881 118.523 120.400 0.006 0.000 2.372 8 K HA 0.136 4.461 4.320 0.010 0.000 0.200 8 K C -0.086 176.519 176.600 0.009 0.000 1.022 8 K CA -0.159 56.133 56.287 0.008 0.000 1.125 8 K CB -0.298 32.205 32.500 0.006 0.000 0.855 8 K HN -0.002 8.251 8.250 0.004 0.000 0.524 9 I N 1.942 122.517 120.570 0.009 0.000 2.634 9 I HA -0.102 4.073 4.170 0.008 0.000 0.284 9 I C -0.212 175.913 176.117 0.012 0.000 1.124 9 I CA -0.422 60.883 61.300 0.009 0.000 1.417 9 I CB 0.603 38.608 38.000 0.008 0.000 1.396 9 I HN -0.445 7.691 8.210 0.008 0.078 0.571 10 L N 8.132 129.361 121.223 0.011 0.000 2.391 10 L HA 0.045 4.394 4.340 0.016 0.000 0.249 10 L C -0.954 175.924 176.870 0.014 0.000 1.308 10 L CA 0.310 55.157 54.840 0.013 0.000 1.209 10 L CB -0.813 41.252 42.059 0.010 0.000 1.401 10 L HN 0.407 8.643 8.230 0.009 0.000 0.416 11 K N 2.736 123.147 120.400 0.018 0.000 2.954 11 K HA 0.381 4.711 4.320 0.016 0.000 0.171 11 K C -2.275 174.341 176.600 0.028 0.000 1.079 11 K CA -3.147 53.152 56.287 0.019 0.000 0.908 11 K CB 0.970 33.479 32.500 0.015 0.000 1.142 11 K HN -0.295 7.928 8.250 0.020 0.039 0.613 12 P HA 0.118 4.737 4.420 0.063 -0.161 0.273 12 P C -1.554 175.775 177.300 0.048 0.000 1.250 12 P CA -0.356 62.771 63.100 0.046 0.000 0.793 12 P CB 1.040 32.761 31.700 0.034 0.000 1.011 13 V N -9.470 110.488 119.914 0.074 0.000 3.049 13 V HA 0.451 4.856 4.120 0.051 -0.254 0.309 13 V C -2.012 174.136 176.094 0.091 0.000 1.148 13 V CA -2.854 59.492 62.300 0.077 0.000 0.990 13 V CB 3.217 35.091 31.823 0.085 0.000 1.039 13 V HN -0.346 7.904 8.190 0.100 0.000 0.430 14 c N 2.903 121.542 118.600 0.065 0.000 2.303 14 c HA 0.612 5.365 4.570 0.032 -0.164 0.341 14 c C 1.171 175.322 174.090 0.103 0.000 1.244 14 c CA -1.443 54.920 56.329 0.056 0.000 1.765 14 c CB -0.746 41.779 42.510 0.024 0.000 2.379 14 c HN 0.372 8.634 8.230 0.052 0.000 0.530 15 G N 5.934 114.841 108.800 0.179 0.000 2.599 15 G HA2 0.251 4.441 3.960 0.154 0.000 0.264 15 G HA3 0.251 4.427 3.960 0.360 0.000 0.264 15 G C 0.360 175.328 174.900 0.113 0.000 1.200 15 G CA -0.619 44.604 45.100 0.205 0.000 0.896 15 G HN 0.852 9.240 8.290 0.162 0.000 0.536 16 S N 0.433 116.184 115.700 0.086 0.000 2.474 16 S HA -0.213 4.283 4.470 0.043 0.000 0.235 16 S C 0.927 175.558 174.600 0.051 0.000 0.997 16 S CA 2.463 60.695 58.200 0.053 0.000 0.949 16 S CB -0.265 62.957 63.200 0.037 0.000 0.766 16 S HN 0.024 8.384 8.310 0.083 0.000 0.517 17 D N 0.376 120.820 120.400 0.073 0.000 2.371 17 D HA -0.045 4.621 4.640 0.042 0.000 0.221 17 D C 0.720 177.038 176.300 0.030 0.000 0.986 17 D CA 0.760 54.795 54.000 0.058 0.000 0.899 17 D CB -0.018 40.836 40.800 0.090 0.000 0.902 17 D HN -0.278 8.117 8.370 0.109 0.040 0.530 18 G N 0.094 108.908 108.800 0.024 0.000 2.176 18 G HA2 -0.457 3.503 3.960 -0.001 0.000 0.253 18 G HA3 -0.457 3.497 3.960 -0.010 0.000 0.253 18 G C -0.533 174.335 174.900 -0.054 0.000 0.979 18 G CA -0.007 45.089 45.100 -0.008 0.000 0.641 18 G HN -0.028 8.104 8.290 0.047 0.186 0.530 19 R N -0.562 119.879 120.500 -0.099 0.000 2.679 19 R HA 0.070 4.271 4.340 -0.232 0.000 0.269 19 R C -1.036 175.055 176.300 -0.348 0.000 1.076 19 R CA -0.408 55.520 56.100 -0.287 0.000 1.160 19 R CB 0.672 30.678 30.300 -0.490 0.000 1.054 19 R HN -0.043 8.129 8.270 -0.035 0.077 0.507 20 T N 2.952 117.253 114.554 -0.421 0.000 2.797 20 T HA 0.830 5.304 4.350 -0.158 -0.219 0.279 20 T C -0.294 174.143 174.700 -0.438 0.000 0.991 20 T CA -0.273 61.651 62.100 -0.294 0.000 0.979 20 T CB 1.232 70.022 68.868 -0.130 0.000 0.943 20 T HN 0.122 8.110 8.240 -0.420 0.000 0.444 21 Y N 4.329 124.629 120.300 -0.000 0.000 2.621 21 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 21 Y C 0.071 175.971 175.900 -0.000 0.000 1.074 21 Y CA -2.033 56.067 58.100 -0.000 0.000 1.149 21 Y CB 1.776 40.236 38.460 -0.000 0.000 1.302 21 Y HN -0.013 8.358 8.280 0.152 0.000 0.501 22 A N -0.618 122.303 122.820 0.167 0.000 2.066 22 A HA -0.172 4.185 4.320 0.063 0.000 0.218 22 A C -1.702 175.924 177.584 0.069 0.000 1.157 22 A CA 2.195 54.283 52.037 0.086 0.000 0.670 22 A CB 0.053 19.093 19.000 0.065 0.000 0.804 22 A HN 0.582 8.852 8.150 0.201 0.000 0.453 23 N N -8.765 109.982 118.700 0.078 0.000 3.261 23 N HA 0.098 5.119 4.740 0.048 -0.252 0.248 23 N C 0.068 175.601 175.510 0.037 0.000 1.498 23 N CA -1.027 52.052 53.050 0.048 0.000 0.884 23 N CB 1.429 39.932 38.487 0.027 0.000 1.428 23 N HN -0.882 7.528 8.380 0.110 0.036 0.517 24 S N 0.198 115.908 115.700 0.017 0.000 2.402 24 S HA -0.192 4.281 4.470 0.005 0.000 0.229 24 S C 1.664 176.242 174.600 -0.037 0.000 1.021 24 S CA 4.345 62.543 58.200 -0.003 0.000 0.974 24 S CB -0.093 63.106 63.200 -0.002 0.000 0.800 24 S HN 0.583 8.904 8.310 0.018 0.000 0.484 25 c N 1.025 119.606 118.600 -0.031 0.000 2.432 25 c HA -0.252 4.292 4.570 -0.044 0.000 0.277 25 c C 1.389 175.434 174.090 -0.074 0.000 1.249 25 c CA 3.271 59.574 56.329 -0.043 0.000 1.725 25 c CB -1.657 40.838 42.510 -0.024 0.000 2.028 25 c HN 0.041 8.263 8.230 -0.014 0.000 0.477 26 I N 0.188 120.715 120.570 -0.071 0.000 2.315 26 I HA -0.383 3.732 4.170 -0.092 0.000 0.248 26 I C 0.809 176.745 176.117 -0.301 0.000 1.117 26 I CA 2.210 63.446 61.300 -0.106 0.000 1.404 26 I CB 0.022 38.013 38.000 -0.015 0.000 1.071 26 I HN -0.381 7.806 8.210 -0.037 0.000 0.419 27 A N -1.071 121.524 122.820 -0.374 0.000 1.865 27 A HA -0.361 2.977 4.320 -1.637 0.000 0.217 27 A C 2.344 179.668 177.584 -0.433 0.000 1.191 27 A CA 3.212 54.837 52.037 -0.687 0.000 0.623 27 A CB -0.766 18.071 19.000 -0.271 0.000 0.826 27 A HN -0.534 7.514 8.150 -0.170 0.000 0.444 28 R N -2.641 117.727 120.500 -0.220 0.000 2.120 28 R HA -0.167 4.305 4.340 -0.133 -0.211 0.234 28 R C 2.475 178.694 176.300 -0.134 0.000 1.123 28 R CA 2.614 58.629 56.100 -0.142 0.000 0.975 28 R CB -0.841 29.409 30.300 -0.084 0.000 0.866 28 R HN -0.129 8.038 8.270 -0.170 0.000 0.446 29 C N -2.139 117.076 119.300 -0.142 0.000 2.419 29 C HA -0.134 4.279 4.460 -0.077 0.000 0.283 29 C C 1.652 176.574 174.990 -0.113 0.000 1.373 29 C CA 1.946 60.899 59.018 -0.107 0.000 1.781 29 C CB -2.217 25.470 27.740 -0.088 0.000 1.886 29 C HN 0.063 8.202 8.230 -0.152 0.000 0.520 30 N N -0.503 118.090 118.700 -0.177 0.000 2.461 30 N HA -0.052 4.641 4.740 -0.079 0.000 0.188 30 N C 0.537 175.996 175.510 -0.085 0.000 1.134 30 N CA 0.816 53.785 53.050 -0.134 0.000 0.878 30 N CB 0.347 38.706 38.487 -0.214 0.000 0.972 30 N HN -0.493 7.585 8.380 -0.271 0.139 0.456 31 G N -0.835 107.913 108.800 -0.086 0.000 2.132 31 G HA2 -0.404 3.527 3.960 -0.049 0.000 0.234 31 G HA3 -0.404 3.534 3.960 -0.036 0.000 0.234 31 G C -1.076 173.796 174.900 -0.046 0.000 0.989 31 G CA 0.285 45.354 45.100 -0.053 0.000 0.676 31 G HN -0.046 7.987 8.290 -0.106 0.193 0.522 32 V N -1.641 118.232 119.914 -0.068 0.000 2.823 32 V HA 0.318 4.426 4.120 -0.019 0.000 0.312 32 V C -0.814 175.252 176.094 -0.047 0.000 1.072 32 V CA -2.509 59.767 62.300 -0.040 0.000 0.937 32 V CB 2.913 34.730 31.823 -0.010 0.000 1.013 32 V HN -0.918 7.205 8.190 -0.113 0.000 0.430 33 S N 3.354 119.044 115.700 -0.016 0.000 2.632 33 S HA 0.154 4.611 4.470 -0.022 0.000 0.271 33 S C -0.059 174.549 174.600 0.014 0.000 1.260 33 S CA -0.846 57.349 58.200 -0.008 0.000 1.010 33 S CB 0.715 63.915 63.200 -0.001 0.000 0.965 33 S HN 0.401 8.709 8.310 -0.003 0.000 0.534 34 I N -3.864 116.715 120.570 0.016 0.000 2.517 34 I HA 0.101 4.409 4.170 0.065 -0.100 0.285 34 I C -0.412 175.725 176.117 0.033 0.000 1.106 34 I CA -0.002 61.320 61.300 0.038 0.000 1.402 34 I CB 0.545 38.564 38.000 0.031 0.000 1.399 34 I HN 0.185 8.397 8.210 0.004 0.000 0.535 35 K N 8.850 129.275 120.400 0.042 0.000 2.116 35 K HA -0.033 4.302 4.320 0.025 0.000 0.203 35 K C -0.490 176.125 176.600 0.024 0.000 1.052 35 K CA 1.044 57.350 56.287 0.031 0.000 0.952 35 K CB 0.785 33.305 32.500 0.033 0.000 0.729 35 K HN 0.811 8.989 8.250 0.059 0.107 0.446 36 S N -4.040 111.677 115.700 0.028 0.000 2.588 36 S HA 0.233 4.714 4.470 0.019 0.000 0.269 36 S C -2.123 172.493 174.600 0.026 0.000 1.157 36 S CA -1.023 57.190 58.200 0.022 0.000 0.824 36 S CB 2.234 65.444 63.200 0.017 0.000 1.126 36 S HN -0.512 7.821 8.310 0.038 0.000 0.464 37 E N 0.216 120.428 120.200 0.021 0.000 2.390 37 E HA -0.193 4.173 4.350 0.027 0.000 0.261 37 E C 0.693 177.304 176.600 0.018 0.000 1.076 37 E CA -0.148 56.265 56.400 0.021 0.000 0.905 37 E CB 0.207 29.917 29.700 0.016 0.000 0.984 37 E HN 0.131 8.501 8.360 0.016 0.000 0.427 38 G N 2.743 111.555 108.800 0.020 0.000 2.787 38 G HA2 -0.257 3.740 3.960 0.015 0.000 0.685 38 G HA3 -0.257 3.709 3.960 0.011 0.000 0.685 38 G C -0.758 174.151 174.900 0.014 0.000 1.437 38 G CA -0.816 44.293 45.100 0.015 0.000 0.872 38 G HN -0.004 8.301 8.290 0.024 0.000 0.566 39 S N -0.257 115.447 115.700 0.007 0.000 2.563 39 S HA -0.168 4.298 4.470 -0.007 0.000 0.284 39 S C 1.082 175.678 174.600 -0.006 0.000 1.331 39 S CA 0.468 58.666 58.200 -0.004 0.000 1.047 39 S CB 0.689 63.883 63.200 -0.011 0.000 0.859 39 S HN -0.011 8.303 8.310 0.006 0.000 0.514 40 c N 4.108 122.700 118.600 -0.014 0.000 2.365 40 c HA 0.490 5.056 4.570 -0.006 0.000 0.349 40 c C -1.679 172.401 174.090 -0.016 0.000 1.191 40 c CA -3.748 52.574 56.329 -0.012 0.000 2.114 40 c CB -0.682 41.821 42.510 -0.011 0.000 2.367 40 c HN -0.041 8.174 8.230 -0.024 0.000 0.530 41 P HA 0.072 4.485 4.420 -0.012 0.000 0.276 41 P C 0.415 177.706 177.300 -0.014 0.000 1.253 41 P CA -0.099 62.994 63.100 -0.011 0.000 0.766 41 P CB 0.613 32.309 31.700 -0.007 0.000 0.845 42 T N 4.257 118.801 114.554 -0.017 0.000 3.072 42 T HA -0.146 4.191 4.350 -0.021 0.000 0.266 42 T C 1.365 176.056 174.700 -0.014 0.000 1.127 42 T CA 2.048 64.137 62.100 -0.018 0.000 1.107 42 T CB -0.261 68.595 68.868 -0.021 0.000 0.910 42 T HN 0.232 8.462 8.240 -0.017 0.000 0.513 43 G N 1.515 110.309 108.800 -0.011 0.000 2.920 43 G HA2 -0.043 3.912 3.960 -0.008 0.000 0.208 43 G HA3 -0.043 3.913 3.960 -0.007 0.000 0.208 43 G C -0.901 173.994 174.900 -0.007 0.000 1.159 43 G CA -0.174 44.921 45.100 -0.008 0.000 0.784 43 G HN 0.240 8.452 8.290 -0.011 0.072 0.535 44 I N 0.000 120.566 120.570 -0.007 0.000 0.000 44 I HA 0.000 4.167 4.170 -0.005 0.000 0.000 44 I CA 0.000 61.297 61.300 -0.005 0.000 0.000 44 I CB 0.000 37.998 38.000 -0.004 0.000 0.000 44 I HN 0.000 8.124 8.210 -0.009 0.081 0.000