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 1yl3_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRSSVKKMc DNcKVVRRHG RVLVIcSNVK HKQRQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 V N 3.296 123.213 119.914 0.005 0.000 3.140 3 V HA -0.178 3.942 4.120 0.000 0.000 0.269 3 V C 1.552 177.648 176.094 0.004 0.000 1.149 3 V CA 2.248 64.550 62.300 0.004 0.000 1.162 3 V CB -0.810 31.016 31.823 0.006 0.000 0.756 3 V HN 0.596 nan 8.190 nan 0.000 0.523 4 R N 0.549 121.052 120.500 0.004 0.000 4.074 4 R HA -0.269 4.071 4.340 0.000 0.000 0.379 4 R C 0.669 176.972 176.300 0.005 0.000 0.711 4 R CA 1.774 57.876 56.100 0.003 0.000 1.712 4 R CB -1.358 28.943 30.300 0.002 0.000 2.173 4 R HN 0.738 nan 8.270 nan 0.000 0.449 5 S N -0.771 114.932 115.700 0.005 0.000 2.776 5 S HA 0.479 4.949 4.470 0.000 0.000 0.284 5 S C -0.262 174.342 174.600 0.006 0.000 1.160 5 S CA 0.621 58.825 58.200 0.006 0.000 1.051 5 S CB 1.935 65.138 63.200 0.005 0.000 1.037 5 S HN 1.101 nan 8.310 nan 0.000 0.485 6 S N 0.446 116.150 115.700 0.007 0.000 3.947 6 S HA -0.146 4.324 4.470 0.000 0.000 0.305 6 S C -0.387 174.219 174.600 0.010 0.000 1.115 6 S CA -0.195 58.010 58.200 0.008 0.000 0.819 6 S CB -2.243 60.961 63.200 0.007 0.000 0.851 6 S HN 1.517 nan 8.310 nan 0.000 0.589 7 V N 1.627 121.548 119.914 0.011 0.000 2.439 7 V HA 0.535 4.655 4.120 0.000 0.000 0.271 7 V C 0.665 176.767 176.094 0.013 0.000 1.040 7 V CA 0.627 62.936 62.300 0.014 0.000 1.002 7 V CB 1.117 32.949 31.823 0.014 0.000 1.000 7 V HN 0.583 nan 8.190 nan 0.000 0.477 8 K N 4.704 125.114 120.400 0.018 0.000 3.262 8 K HA 0.387 4.707 4.320 0.000 0.000 0.166 8 K C -0.503 176.107 176.600 0.017 0.000 1.091 8 K CA -0.557 55.739 56.287 0.014 0.000 0.798 8 K CB 0.621 33.128 32.500 0.012 0.000 0.953 8 K HN 0.656 nan 8.250 nan 0.000 0.588 9 K N 0.516 120.923 120.400 0.012 0.000 7.249 9 K HA -0.259 4.061 4.320 0.000 0.000 0.614 9 K C 0.156 176.771 176.600 0.025 0.000 2.577 9 K CA 0.710 56.995 56.287 -0.003 0.000 1.968 9 K CB 0.004 32.492 32.500 -0.021 0.000 1.936 9 K HN 0.223 nan 8.250 nan 0.000 0.285 10 M N 0.612 120.226 119.600 0.023 0.000 3.091 10 M HA 0.077 4.557 4.480 0.000 0.000 0.175 10 M C 0.661 177.026 176.300 0.107 0.000 1.971 10 M CA 0.679 56.061 55.300 0.136 0.000 1.514 10 M CB -1.083 31.756 32.600 0.399 0.000 1.093 10 M HN 0.893 nan 8.290 nan 0.000 0.602 11 c N 2.846 121.552 118.600 0.178 0.000 2.674 11 c HA -0.014 4.556 4.570 0.000 0.000 0.405 11 c C 0.989 175.052 174.090 -0.046 0.000 1.285 11 c CA -0.588 55.794 56.329 0.089 0.000 1.845 11 c CB -0.563 41.833 42.510 -0.190 0.000 2.689 11 c HN 0.567 nan 8.230 nan 0.000 0.643 12 D N 2.475 122.869 120.400 -0.009 0.000 2.403 12 D HA -0.011 4.629 4.640 0.000 0.000 0.260 12 D C 0.608 176.882 176.300 -0.044 0.000 1.243 12 D CA 0.730 54.717 54.000 -0.023 0.000 0.918 12 D CB -0.367 40.431 40.800 -0.004 0.000 0.939 12 D HN 0.734 nan 8.370 nan 0.000 0.507 13 N N -0.553 118.096 118.700 -0.086 0.000 2.127 13 N HA -0.019 4.721 4.740 0.000 0.000 0.229 13 N C -0.471 174.957 175.510 -0.136 0.000 1.374 13 N CA -0.315 52.683 53.050 -0.088 0.000 0.763 13 N CB -0.457 37.993 38.487 -0.062 0.000 1.269 13 N HN -0.042 nan 8.380 nan 0.000 0.516 14 c N 2.523 120.998 118.600 -0.209 0.000 2.624 14 c HA 0.166 4.736 4.570 0.000 0.000 0.397 14 c C 1.039 175.057 174.090 -0.119 0.000 1.331 14 c CA -0.145 56.036 56.329 -0.248 0.000 1.716 14 c CB -0.973 41.321 42.510 -0.361 0.000 2.452 14 c HN 0.079 nan 8.230 nan 0.000 0.586 15 K N 2.772 123.119 120.400 -0.089 0.000 2.297 15 K HA 0.309 4.629 4.320 0.000 0.000 0.286 15 K C -0.471 176.112 176.600 -0.028 0.000 1.053 15 K CA -0.258 56.001 56.287 -0.047 0.000 0.940 15 K CB 0.844 33.323 32.500 -0.035 0.000 1.019 15 K HN 0.457 nan 8.250 nan 0.000 0.475 16 V N 5.096 124.999 119.914 -0.019 0.000 2.338 16 V HA 0.084 4.204 4.120 0.000 0.000 0.255 16 V C 0.072 176.164 176.094 -0.003 0.000 1.082 16 V CA -0.463 61.832 62.300 -0.009 0.000 0.951 16 V CB 0.238 32.057 31.823 -0.007 0.000 1.102 16 V HN 0.423 nan 8.190 nan 0.000 0.489 17 V N 5.371 125.286 119.914 0.002 0.000 2.919 17 V HA 0.582 4.702 4.120 0.000 0.000 0.316 17 V C 0.033 176.137 176.094 0.017 0.000 1.077 17 V CA -1.182 61.123 62.300 0.008 0.000 0.977 17 V CB 2.296 34.125 31.823 0.009 0.000 1.039 17 V HN 0.762 nan 8.190 nan 0.000 0.441 18 R N 2.959 123.472 120.500 0.022 0.000 2.246 18 R HA 0.640 4.980 4.340 0.000 0.000 0.332 18 R C -0.524 175.811 176.300 0.057 0.000 0.974 18 R CA -0.614 55.506 56.100 0.033 0.000 0.837 18 R CB 1.199 31.512 30.300 0.021 0.000 1.145 18 R HN 0.830 nan 8.270 nan 0.000 0.467 19 R N 1.065 121.620 120.500 0.091 0.000 2.502 19 R HA 0.321 4.660 4.340 0.000 0.000 0.300 19 R C -1.078 175.395 176.300 0.289 0.000 0.984 19 R CA -1.116 55.099 56.100 0.192 0.000 0.882 19 R CB 0.889 31.264 30.300 0.126 0.000 1.180 19 R HN 0.602 nan 8.270 nan 0.000 0.444 20 H N 2.119 121.189 119.070 0.001 0.000 2.591 20 H HA -0.141 4.415 4.556 0.000 0.000 0.325 20 H C 1.403 176.732 175.328 0.001 0.000 1.096 20 H CA 1.307 57.356 56.048 0.001 0.000 1.108 20 H CB -1.559 28.203 29.762 0.001 0.000 1.590 20 H HN 1.226 nan 8.280 nan 0.000 0.399 21 G N 0.299 109.135 108.800 0.060 0.000 2.243 21 G HA2 -0.433 3.527 3.960 0.000 0.000 0.276 21 G HA3 -0.433 3.527 3.960 0.000 0.000 0.276 21 G C 0.581 175.511 174.900 0.048 0.000 0.997 21 G CA 0.854 45.978 45.100 0.039 0.000 0.693 21 G HN 0.710 nan 8.290 nan 0.000 0.529 22 R N -0.542 120.001 120.500 0.072 0.000 2.297 22 R HA 0.460 4.800 4.340 0.000 0.000 0.308 22 R C -0.360 175.964 176.300 0.039 0.000 1.029 22 R CA -0.643 55.490 56.100 0.057 0.000 0.929 22 R CB 1.857 32.196 30.300 0.065 0.000 1.046 22 R HN 0.046 nan 8.270 nan 0.000 0.461 23 V N 6.267 126.197 119.914 0.025 0.000 2.318 23 V HA 0.336 4.456 4.120 0.000 0.000 0.271 23 V C 0.016 176.118 176.094 0.014 0.000 1.030 23 V CA -0.304 62.006 62.300 0.018 0.000 0.844 23 V CB 0.747 32.578 31.823 0.014 0.000 1.015 23 V HN 0.545 nan 8.190 nan 0.000 0.460 24 L N 5.183 126.415 121.223 0.014 0.000 2.354 24 L HA 0.748 5.088 4.340 0.000 0.000 0.264 24 L C -0.868 176.008 176.870 0.009 0.000 1.008 24 L CA -1.030 53.816 54.840 0.010 0.000 0.819 24 L CB 2.539 44.602 42.059 0.006 0.000 1.339 24 L HN 0.263 nan 8.230 nan 0.000 0.420 25 V N 2.516 122.436 119.914 0.011 0.000 2.487 25 V HA 0.493 4.613 4.120 0.000 0.000 0.298 25 V C -0.112 175.989 176.094 0.011 0.000 1.028 25 V CA -0.443 61.860 62.300 0.005 0.000 0.860 25 V CB 2.006 33.833 31.823 0.006 0.000 0.991 25 V HN 0.474 nan 8.190 nan 0.000 0.427 26 I N 3.831 124.398 120.570 -0.004 0.000 2.377 26 I HA 0.657 4.827 4.170 0.000 0.000 0.293 26 I C 0.017 176.115 176.117 -0.032 0.000 0.987 26 I CA -0.121 61.178 61.300 -0.002 0.000 1.185 26 I CB 1.498 39.496 38.000 -0.002 0.000 1.341 26 I HN 0.713 nan 8.210 nan 0.000 0.455 27 c N 2.963 121.560 118.600 -0.005 0.000 3.274 27 c HA 0.491 5.061 4.570 0.000 0.000 0.371 27 c C 1.280 175.394 174.090 0.040 0.000 2.432 27 c CA -0.021 56.266 56.329 -0.070 0.000 1.291 27 c CB 1.756 44.051 42.510 -0.358 0.000 2.851 27 c HN 0.859 nan 8.230 nan 0.000 0.456 28 S N 0.937 116.678 115.700 0.069 0.000 2.568 28 S HA 0.318 4.788 4.470 0.000 0.000 0.232 28 S C -0.201 174.465 174.600 0.110 0.000 0.975 28 S CA -0.158 58.083 58.200 0.069 0.000 0.949 28 S CB -0.403 62.819 63.200 0.038 0.000 0.829 28 S HN 0.635 nan 8.310 nan 0.000 0.479 29 N N 0.945 119.776 118.700 0.217 0.000 2.284 29 N HA 0.351 5.091 4.740 0.000 0.000 0.300 29 N C 1.055 176.604 175.510 0.064 0.000 1.047 29 N CA -0.270 52.851 53.050 0.119 0.000 0.821 29 N CB 2.365 40.877 38.487 0.042 0.000 1.337 29 N HN -0.057 nan 8.380 nan 0.000 0.482 30 V N 2.342 122.258 119.914 0.004 0.000 2.380 30 V HA -0.210 3.910 4.120 0.000 0.000 0.251 30 V C 1.898 177.962 176.094 -0.050 0.000 1.063 30 V CA 1.281 63.577 62.300 -0.007 0.000 1.055 30 V CB -0.316 31.496 31.823 -0.017 0.000 0.657 30 V HN 0.577 nan 8.190 nan 0.000 0.455 31 K N -0.384 119.933 120.400 -0.138 0.000 2.641 31 K HA -0.180 4.140 4.320 0.000 0.000 0.195 31 K C 1.429 177.765 176.600 -0.439 0.000 1.041 31 K CA 1.284 57.408 56.287 -0.272 0.000 0.937 31 K CB -0.539 31.766 32.500 -0.324 0.000 0.779 31 K HN 0.738 nan 8.250 nan 0.000 0.492 32 H N -0.730 118.339 119.070 -0.002 0.000 2.381 32 H HA 0.153 4.709 4.556 0.000 0.000 0.252 32 H C -0.035 175.291 175.328 -0.002 0.000 0.920 32 H CA -0.585 55.462 56.048 -0.001 0.000 1.100 32 H CB 0.289 30.050 29.762 -0.001 0.000 1.435 32 H HN -0.160 nan 8.280 nan 0.000 0.454 33 K N 2.718 123.181 120.400 0.105 0.000 4.704 33 K HA -0.225 4.095 4.320 0.000 0.000 0.263 33 K C -0.537 176.090 176.600 0.046 0.000 0.677 33 K CA 0.590 56.911 56.287 0.056 0.000 0.608 33 K CB -1.047 31.468 32.500 0.025 0.000 2.194 33 K HN 0.585 nan 8.250 nan 0.000 0.377 34 Q N 1.282 121.114 119.800 0.054 0.000 2.322 34 Q HA 0.222 4.562 4.340 0.000 0.000 0.256 34 Q C -0.170 175.843 176.000 0.022 0.000 0.960 34 Q CA -0.269 55.558 55.803 0.039 0.000 0.934 34 Q CB 0.998 29.761 28.738 0.042 0.000 1.200 34 Q HN 0.241 nan 8.270 nan 0.000 0.435 35 R N 3.322 123.831 120.500 0.014 0.000 2.483 35 R HA 0.259 4.599 4.340 0.000 0.000 0.303 35 R C -0.945 175.358 176.300 0.004 0.000 0.987 35 R CA -0.210 55.894 56.100 0.006 0.000 0.881 35 R CB 1.155 31.455 30.300 0.000 0.000 1.177 35 R HN 0.670 nan 8.270 nan 0.000 0.451 36 Q N 0.000 119.803 119.800 0.005 0.000 0.000 36 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 36 Q CA 0.000 55.806 55.803 0.005 0.000 0.000 36 Q CB 0.000 28.743 28.738 0.008 0.000 0.000 36 Q HN 0.000 nan 8.270 nan 0.000 0.000