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 1ag7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcSGRGSRcX XQccMGLRcG RGNPQKcIGA HXDV 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 c N -0.038 118.562 118.600 0.001 0.000 2.883 2 c HA 0.076 4.720 4.570 0.001 -0.073 0.347 2 c C 0.028 174.119 174.090 0.002 0.000 1.361 2 c CA -1.252 55.077 56.329 0.001 0.000 2.102 2 c CB 0.152 42.663 42.510 0.001 0.000 2.496 2 c HN 0.074 8.304 8.230 0.000 0.000 0.758 3 S N 0.602 116.304 115.700 0.003 0.000 2.654 3 S HA 0.062 4.534 4.470 0.003 0.000 0.283 3 S C -0.786 173.816 174.600 0.004 0.000 1.180 3 S CA -0.319 57.882 58.200 0.003 0.000 1.021 3 S CB 1.689 64.891 63.200 0.003 0.000 1.018 3 S HN 0.034 8.231 8.310 0.003 0.115 0.532 4 G N -0.204 108.599 108.800 0.004 0.000 2.597 4 G HA2 0.361 4.324 3.960 0.005 0.000 0.317 4 G HA3 0.361 4.324 3.960 0.004 0.000 0.317 4 G C -2.173 172.730 174.900 0.005 0.000 1.230 4 G CA -1.875 43.228 45.100 0.004 0.000 0.996 4 G HN 0.192 8.484 8.290 0.003 0.000 0.490 5 R N 1.480 121.984 120.500 0.006 0.000 2.853 5 R HA -0.251 4.260 4.340 0.007 -0.166 0.238 5 R C 0.222 176.525 176.300 0.005 0.000 1.538 5 R CA 1.250 57.354 56.100 0.007 0.000 1.166 5 R CB -1.065 29.239 30.300 0.008 0.000 1.201 5 R HN 0.297 8.571 8.270 0.007 0.000 0.606 6 G N 4.807 113.609 108.800 0.004 0.000 3.987 6 G HA2 -0.055 3.907 3.960 0.003 0.000 0.220 6 G HA3 -0.055 3.907 3.960 0.003 0.000 0.220 6 G C -1.175 173.727 174.900 0.003 0.000 0.871 6 G CA -0.065 45.037 45.100 0.003 0.000 0.881 6 G HN 0.136 8.404 8.290 0.005 0.025 0.674 7 S N 0.786 116.488 115.700 0.003 0.000 2.542 7 S HA 0.402 4.873 4.470 0.002 0.000 0.293 7 S C -0.089 174.512 174.600 0.003 0.000 1.089 7 S CA -1.690 56.512 58.200 0.003 0.000 0.961 7 S CB 2.771 65.972 63.200 0.003 0.000 1.062 7 S HN -0.282 8.030 8.310 0.004 0.000 0.483 8 R N 0.953 121.455 120.500 0.003 0.000 2.745 8 R HA 0.128 4.469 4.340 0.003 0.000 0.251 8 R C -0.594 175.707 176.300 0.003 0.000 1.257 8 R CA -0.337 55.765 56.100 0.003 0.000 1.102 8 R CB 0.453 30.754 30.300 0.002 0.000 1.151 8 R HN 0.212 8.484 8.270 0.002 0.000 0.571 13 c N 1.142 119.745 118.600 0.004 0.000 2.563 13 c HA -0.189 4.587 4.570 0.004 -0.203 0.411 13 c C 1.161 175.254 174.090 0.005 0.000 1.386 13 c CA -0.903 55.429 56.329 0.005 0.000 1.703 13 c CB -1.442 41.072 42.510 0.007 0.000 2.596 13 c HN 0.498 8.730 8.230 0.004 0.000 0.605 14 c N 3.417 122.019 118.600 0.004 0.000 2.820 14 c HA -0.142 4.429 4.570 0.002 0.000 0.359 14 c C 0.900 174.992 174.090 0.003 0.000 1.357 14 c CA 1.448 57.779 56.329 0.003 0.000 2.197 14 c CB 0.371 42.883 42.510 0.002 0.000 2.569 14 c HN 0.378 8.507 8.230 0.004 0.104 0.753 15 M N 2.409 122.010 119.600 0.000 0.000 2.284 15 M HA -0.223 4.257 4.480 -0.001 0.000 0.351 15 M C 1.190 177.491 176.300 0.001 0.000 1.443 15 M CA 2.764 58.063 55.300 -0.002 0.000 1.031 15 M CB -0.052 32.544 32.600 -0.008 0.000 1.893 15 M HN 0.574 8.864 8.290 -0.001 0.000 0.456 16 G N 4.716 113.519 108.800 0.005 0.000 2.279 16 G HA2 -0.381 3.591 3.960 0.021 0.000 0.223 16 G HA3 -0.381 3.588 3.960 0.016 0.000 0.223 16 G C -1.420 173.499 174.900 0.031 0.000 1.015 16 G CA -0.307 44.804 45.100 0.018 0.000 0.621 16 G HN 0.241 8.534 8.290 0.004 0.000 0.506 17 L N 0.662 121.897 121.223 0.020 0.000 2.431 17 L HA 0.591 5.074 4.340 0.024 -0.128 0.260 17 L C -1.083 175.797 176.870 0.017 0.000 1.098 17 L CA -0.004 54.848 54.840 0.019 0.000 0.800 17 L CB 2.354 44.421 42.059 0.013 0.000 1.210 17 L HN -0.554 7.600 8.230 0.014 0.085 0.465 18 R N -3.435 117.074 120.500 0.015 0.000 2.698 18 R HA 0.361 4.708 4.340 0.011 0.000 0.275 18 R C -1.957 174.348 176.300 0.009 0.000 1.001 18 R CA -2.328 53.779 56.100 0.012 0.000 0.896 18 R CB 2.678 32.987 30.300 0.014 0.000 1.218 18 R HN 0.543 8.822 8.270 0.015 0.000 0.462 19 c N 4.117 122.721 118.600 0.007 0.000 2.573 19 c HA 0.257 4.830 4.570 0.005 0.000 0.369 19 c C 1.180 175.273 174.090 0.005 0.000 1.205 19 c CA 0.056 56.389 56.329 0.005 0.000 1.535 19 c CB -1.900 40.613 42.510 0.004 0.000 2.159 19 c HN 0.607 8.841 8.230 0.007 0.000 0.558 20 G N 7.619 116.422 108.800 0.004 0.000 2.372 20 G HA2 0.103 4.065 3.960 0.003 0.000 0.286 20 G HA3 0.103 4.130 3.960 0.003 -0.065 0.286 20 G C -1.706 173.195 174.900 0.003 0.000 1.153 20 G CA -0.459 44.643 45.100 0.003 0.000 0.985 20 G HN -0.039 8.254 8.290 0.005 0.000 0.429 21 R N 3.934 124.435 120.500 0.002 0.000 2.774 21 R HA -0.369 3.972 4.340 0.002 0.000 0.269 21 R C -0.012 176.288 176.300 0.001 0.000 1.068 21 R CA 0.530 56.631 56.100 0.002 0.000 1.180 21 R CB 0.419 30.720 30.300 0.001 0.000 1.077 21 R HN -0.087 8.185 8.270 0.002 0.000 0.513 22 G N -1.610 107.190 108.800 0.001 0.000 2.359 22 G HA2 -0.209 3.752 3.960 0.001 0.000 0.303 22 G HA3 -0.209 3.752 3.960 0.001 0.000 0.303 22 G C -2.915 171.985 174.900 0.001 0.000 1.293 22 G CA -0.748 44.352 45.100 0.001 0.000 0.964 22 G HN 0.211 8.502 8.290 0.001 0.000 0.531 23 N N -1.749 116.951 118.700 0.001 0.000 2.461 23 N HA 0.309 5.106 4.740 0.001 -0.057 0.284 23 N C -2.224 173.286 175.510 0.001 0.000 1.049 23 N CA -1.632 51.418 53.050 0.001 0.000 0.889 23 N CB 1.306 39.793 38.487 0.001 0.000 1.365 23 N HN -0.249 8.132 8.380 0.001 0.000 0.499 24 P HA 0.034 4.454 4.420 0.001 0.000 0.275 24 P C -1.178 176.123 177.300 0.001 0.000 1.227 24 P CA -0.437 62.663 63.100 0.001 0.000 0.781 24 P CB 1.106 32.807 31.700 0.001 0.000 0.906 25 Q N 0.728 120.529 119.800 0.001 0.000 2.428 25 Q HA -0.155 4.232 4.340 0.002 -0.046 0.276 25 Q C -0.325 175.676 176.000 0.002 0.000 1.059 25 Q CA 1.169 56.973 55.803 0.002 0.000 0.923 25 Q CB 0.987 29.727 28.738 0.002 0.000 1.283 25 Q HN 0.171 8.442 8.270 0.001 0.000 0.447 26 K N 0.868 121.270 120.400 0.002 0.000 2.570 26 K HA 0.235 4.637 4.320 0.003 -0.080 0.256 26 K C -2.535 174.067 176.600 0.004 0.000 0.939 26 K CA -0.739 55.549 56.287 0.003 0.000 0.833 26 K CB 3.265 35.766 32.500 0.003 0.000 1.318 26 K HN 0.453 8.705 8.250 0.002 0.000 0.433 27 c N 3.838 122.440 118.600 0.004 0.000 2.605 27 c HA 0.421 5.219 4.570 0.006 -0.225 0.404 27 c C 0.457 174.551 174.090 0.007 0.000 1.284 27 c CA 0.647 56.979 56.329 0.006 0.000 2.199 27 c CB -0.774 41.739 42.510 0.006 0.000 2.647 27 c HN 0.282 8.391 8.230 0.004 0.124 0.604 28 I N -1.406 119.168 120.570 0.008 0.000 3.516 28 I HA 0.610 4.785 4.170 0.009 0.000 0.302 28 I C -2.028 174.098 176.117 0.014 0.000 1.143 28 I CA -2.690 58.615 61.300 0.009 0.000 1.003 28 I CB 2.935 40.939 38.000 0.006 0.000 1.347 28 I HN 0.973 9.188 8.210 0.009 0.000 0.486 29 G N -3.695 105.115 108.800 0.017 0.000 2.348 29 G HA2 0.378 4.478 3.960 0.032 0.000 0.312 29 G HA3 0.378 4.358 3.960 0.034 0.000 0.312 29 G C -1.027 173.891 174.900 0.031 0.000 1.126 29 G CA -1.384 43.733 45.100 0.029 0.000 0.865 29 G HN 0.052 8.350 8.290 0.013 0.000 0.474 30 A N 5.474 128.322 122.820 0.047 0.000 1.898 30 A HA -0.202 4.133 4.320 0.025 0.000 0.214 30 A C -0.399 177.219 177.584 0.057 0.000 1.183 30 A CA 1.578 53.643 52.037 0.046 0.000 0.622 30 A CB 0.451 19.484 19.000 0.054 0.000 0.824 30 A HN 0.345 8.527 8.150 0.053 0.000 0.444 34 V N 0.000 119.892 119.914 -0.036 0.000 2.409 34 V HA 0.000 4.105 4.120 -0.024 0.000 0.244 34 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 34 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 34 V HN 0.000 8.170 8.190 -0.034 0.000 0.556