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 1pjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVcVYRTcDK DcKRRGYRSG KcINNAcKcY PY 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 4.323 4.320 0.006 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 V N -0.111 119.808 119.914 0.008 0.000 3.158 2 V HA 0.197 4.321 4.120 0.007 0.000 0.315 2 V C -0.746 175.355 176.094 0.012 0.000 1.148 2 V CA -1.227 61.080 62.300 0.011 0.000 1.042 2 V CB 1.795 33.627 31.823 0.016 0.000 1.101 2 V HN -0.042 8.153 8.190 0.010 0.000 0.448 3 c N 3.812 122.420 118.600 0.013 0.000 2.657 3 c HA 0.045 4.614 4.570 -0.002 0.000 0.404 3 c C 0.035 174.144 174.090 0.032 0.000 1.369 3 c CA 0.210 56.545 56.329 0.010 0.000 1.665 3 c CB -1.402 41.111 42.510 0.005 0.000 2.453 3 c HN 0.353 8.592 8.230 0.014 0.000 0.599 4 V N 10.043 129.972 119.914 0.025 0.000 2.364 4 V HA 0.179 4.345 4.120 0.077 0.000 0.272 4 V C -0.192 175.943 176.094 0.068 0.000 1.036 4 V CA -1.480 60.852 62.300 0.054 0.000 0.880 4 V CB -0.008 31.839 31.823 0.039 0.000 0.991 4 V HN 0.301 8.495 8.190 0.006 0.000 0.460 5 Y N 10.289 130.592 120.300 0.005 0.000 2.181 5 Y HA -0.380 4.177 4.550 0.011 0.000 0.288 5 Y C 1.750 177.655 175.900 0.009 0.000 1.146 5 Y CA 4.624 62.729 58.100 0.008 0.000 1.164 5 Y CB 0.701 39.165 38.460 0.007 0.000 0.982 5 Y HN 0.613 9.037 8.280 0.239 0.000 0.515 6 R N -1.583 119.046 120.500 0.215 0.000 2.092 6 R HA -0.184 4.257 4.340 0.169 0.000 0.231 6 R C 2.037 178.379 176.300 0.070 0.000 1.119 6 R CA 3.902 60.083 56.100 0.135 0.000 0.970 6 R CB -0.859 29.497 30.300 0.093 0.000 0.864 6 R HN 0.452 8.844 8.270 0.204 0.000 0.440 7 T N 2.034 116.615 114.554 0.045 0.000 2.851 7 T HA -0.210 4.154 4.350 0.023 0.000 0.262 7 T C 1.771 176.467 174.700 -0.007 0.000 1.043 7 T CA 3.802 65.914 62.100 0.018 0.000 1.140 7 T CB -0.394 68.482 68.868 0.013 0.000 0.872 7 T HN -0.203 8.071 8.240 0.056 0.000 0.446 8 c N 1.822 120.399 118.600 -0.039 0.000 2.450 8 c HA -0.212 4.316 4.570 -0.069 0.000 0.279 8 c C 1.682 175.715 174.090 -0.095 0.000 1.335 8 c CA 3.319 59.594 56.329 -0.090 0.000 1.749 8 c CB -1.640 40.776 42.510 -0.157 0.000 1.963 8 c HN 0.590 8.693 8.230 -0.030 0.109 0.501 9 D N 1.070 121.424 120.400 -0.077 0.000 2.084 9 D HA -0.285 4.318 4.640 -0.062 0.000 0.196 9 D C 1.996 178.310 176.300 0.022 0.000 0.985 9 D CA 4.035 58.020 54.000 -0.024 0.000 0.826 9 D CB -0.134 40.713 40.800 0.078 0.000 0.978 9 D HN 0.366 8.576 8.370 -0.056 0.127 0.456 10 K N -0.687 119.733 120.400 0.032 0.000 2.026 10 K HA -0.313 4.035 4.320 0.047 0.000 0.208 10 K C 2.319 178.940 176.600 0.035 0.000 1.048 10 K CA 3.261 59.572 56.287 0.038 0.000 0.929 10 K CB -0.192 32.329 32.500 0.036 0.000 0.713 10 K HN -0.398 7.872 8.250 0.034 0.000 0.439 11 D N -0.819 119.593 120.400 0.020 0.000 2.092 11 D HA -0.243 4.415 4.640 0.029 0.000 0.193 11 D C 1.343 177.667 176.300 0.039 0.000 0.994 11 D CA 3.164 57.177 54.000 0.021 0.000 0.828 11 D CB 0.168 40.968 40.800 0.001 0.000 0.963 11 D HN -0.360 8.016 8.370 0.010 0.000 0.450 12 c N -1.299 117.310 118.600 0.016 0.000 2.413 12 c HA -0.306 4.279 4.570 0.025 0.000 0.276 12 c C 3.131 177.302 174.090 0.136 0.000 1.248 12 c CA 2.341 58.690 56.329 0.033 0.000 1.742 12 c CB -1.029 41.455 42.510 -0.043 0.000 2.017 12 c HN -0.245 7.871 8.230 -0.012 0.107 0.481 13 K N 0.183 120.643 120.400 0.101 0.000 2.103 13 K HA -0.234 4.333 4.320 0.141 -0.163 0.207 13 K C 2.215 178.883 176.600 0.113 0.000 1.048 13 K CA 2.932 59.288 56.287 0.114 0.000 0.930 13 K CB 0.041 32.590 32.500 0.081 0.000 0.716 13 K HN 0.068 8.183 8.250 0.066 0.175 0.444 14 R N -4.493 116.062 120.500 0.092 0.000 2.334 14 R HA 0.018 4.401 4.340 0.070 0.000 0.220 14 R C 0.550 176.904 176.300 0.090 0.000 0.917 14 R CA 0.665 56.810 56.100 0.076 0.000 1.073 14 R CB 0.247 30.579 30.300 0.054 0.000 1.056 14 R HN -0.380 7.834 8.270 0.080 0.105 0.506 15 R N -0.268 120.322 120.500 0.150 0.000 2.586 15 R HA 0.098 4.514 4.340 0.127 0.000 0.306 15 R C -0.623 175.797 176.300 0.200 0.000 1.079 15 R CA -0.774 55.447 56.100 0.202 0.000 1.083 15 R CB -0.338 30.116 30.300 0.256 0.000 1.306 15 R HN -0.500 7.653 8.270 0.177 0.223 0.567 16 G N -2.409 106.425 108.800 0.058 0.000 2.176 16 G HA2 -0.338 3.581 3.960 -0.069 0.000 0.252 16 G HA3 -0.338 3.484 3.960 -0.231 0.000 0.252 16 G C -0.642 174.056 174.900 -0.335 0.000 1.024 16 G CA 0.577 45.594 45.100 -0.138 0.000 0.755 16 G HN -0.024 8.227 8.290 0.081 0.088 0.507 17 Y N -3.426 116.915 120.300 0.068 0.000 2.634 17 Y HA 0.343 4.953 4.550 0.100 0.000 0.340 17 Y C -0.460 175.497 175.900 0.095 0.000 1.058 17 Y CA -1.967 56.182 58.100 0.082 0.000 1.081 17 Y CB 2.339 40.829 38.460 0.050 0.000 1.295 17 Y HN -0.936 7.457 8.280 0.227 0.023 0.487 18 R N -0.657 119.998 120.500 0.259 0.000 2.062 18 R HA -0.158 4.228 4.340 0.077 0.000 0.226 18 R C -0.475 175.889 176.300 0.105 0.000 1.125 18 R CA 1.790 57.951 56.100 0.101 0.000 0.966 18 R CB 1.380 31.658 30.300 -0.038 0.000 0.861 18 R HN 0.508 8.775 8.270 0.321 0.196 0.433 19 S N -7.057 108.741 115.700 0.163 0.000 2.645 19 S HA 0.064 4.597 4.470 0.105 0.000 0.268 19 S C -2.326 172.394 174.600 0.200 0.000 1.110 19 S CA -0.857 57.420 58.200 0.129 0.000 0.823 19 S CB 1.238 64.478 63.200 0.067 0.000 1.091 19 S HN -0.200 8.252 8.310 0.237 0.000 0.466 20 G N -1.362 107.500 108.800 0.103 0.000 2.533 20 G HA2 0.631 4.872 3.960 0.264 0.000 0.304 20 G HA3 0.631 4.545 3.960 -0.078 0.000 0.304 20 G C -1.967 172.898 174.900 -0.058 0.000 1.263 20 G CA -0.988 44.156 45.100 0.073 0.000 0.964 20 G HN -0.091 8.226 8.290 0.044 0.000 0.479 21 K N -0.445 119.960 120.400 0.008 0.000 2.468 21 K HA 0.419 4.305 4.320 -0.722 0.000 0.252 21 K C -2.209 174.296 176.600 -0.158 0.000 0.932 21 K CA -1.467 54.731 56.287 -0.148 0.000 0.794 21 K CB 4.477 37.114 32.500 0.228 0.000 1.241 21 K HN 0.517 8.720 8.250 0.101 0.108 0.428 22 c N 5.041 123.501 118.600 -0.235 0.000 2.239 22 c HA 0.371 5.063 4.570 -0.072 -0.165 0.323 22 c C -0.973 173.168 174.090 0.086 0.000 1.205 22 c CA -0.969 55.326 56.329 -0.058 0.000 1.584 22 c CB -1.104 41.366 42.510 -0.066 0.000 2.201 22 c HN 0.535 8.493 8.230 -0.455 0.000 0.475 23 I N 7.586 128.190 120.570 0.057 0.000 2.769 23 I HA 0.225 4.443 4.170 0.080 0.000 0.298 23 I C -0.456 175.682 176.117 0.035 0.000 1.128 23 I CA -1.829 59.511 61.300 0.066 0.000 1.031 23 I CB 3.471 41.519 38.000 0.080 0.000 1.235 23 I HN 0.782 9.007 8.210 0.025 0.000 0.423 24 N N 4.876 123.595 118.700 0.032 0.000 2.725 24 N HA -0.371 4.380 4.740 0.018 0.000 0.249 24 N C -0.940 174.576 175.510 0.010 0.000 1.103 24 N CA 1.251 54.312 53.050 0.018 0.000 0.707 24 N CB -0.508 37.988 38.487 0.014 0.000 1.043 24 N HN 0.569 8.972 8.380 0.039 0.000 0.553 25 N N -6.759 111.949 118.700 0.013 0.000 2.776 25 N HA -0.463 4.282 4.740 0.009 0.000 0.250 25 N C -2.006 173.499 175.510 -0.008 0.000 1.112 25 N CA 1.322 54.375 53.050 0.004 0.000 0.733 25 N CB -1.095 37.394 38.487 0.002 0.000 1.097 25 N HN 0.229 8.600 8.380 0.023 0.022 0.558 26 A N -3.205 119.608 122.820 -0.013 0.000 2.402 26 A HA 0.241 4.538 4.320 -0.039 0.000 0.291 26 A C -1.640 175.913 177.584 -0.051 0.000 1.051 26 A CA -0.515 51.502 52.037 -0.033 0.000 0.716 26 A CB 2.789 21.770 19.000 -0.033 0.000 1.223 26 A HN -0.335 7.660 8.150 -0.001 0.154 0.425 27 c N 5.745 124.296 118.600 -0.080 0.000 2.256 27 c HA 0.442 5.158 4.570 -0.114 -0.214 0.333 27 c C 0.060 174.054 174.090 -0.161 0.000 1.183 27 c CA -0.742 55.514 56.329 -0.121 0.000 1.692 27 c CB -1.276 41.150 42.510 -0.140 0.000 2.274 27 c HN 0.614 8.799 8.230 -0.076 0.000 0.509 28 K N 7.679 127.974 120.400 -0.174 0.000 2.211 28 K HA 0.339 4.473 4.320 -0.310 0.000 0.275 28 K C -0.753 175.531 176.600 -0.526 0.000 1.024 28 K CA -1.208 54.881 56.287 -0.329 0.000 0.887 28 K CB 2.345 34.649 32.500 -0.326 0.000 1.084 28 K HN 0.859 9.046 8.250 -0.104 0.000 0.463 29 c N 4.929 123.181 118.600 -0.580 0.000 2.500 29 c HA 0.095 4.470 4.570 -0.324 0.000 0.367 29 c C -0.218 173.418 174.090 -0.757 0.000 1.283 29 c CA 0.296 56.279 56.329 -0.576 0.000 2.456 29 c CB 0.707 42.737 42.510 -0.799 0.000 2.457 29 c HN 0.639 8.566 8.230 -0.506 0.000 0.632 30 Y N -0.505 119.740 120.300 -0.092 0.000 2.317 30 Y HA 0.319 4.897 4.550 0.047 0.000 0.325 30 Y C -2.357 173.662 175.900 0.198 0.000 1.066 30 Y CA -2.804 55.321 58.100 0.043 0.000 1.203 30 Y CB 1.047 39.511 38.460 0.007 0.000 1.127 30 Y HN 0.637 8.938 8.280 0.035 0.000 0.451 31 P HA 0.054 4.771 4.420 0.406 -0.053 0.274 31 P C -1.036 176.399 177.300 0.226 0.000 1.260 31 P CA -0.965 62.359 63.100 0.374 0.000 0.793 31 P CB 1.089 32.946 31.700 0.260 0.000 1.048 32 Y N 0.000 120.346 120.300 0.077 0.000 0.000 32 Y HA 0.000 4.591 4.550 0.068 0.000 0.000 32 Y CA 0.000 58.132 58.100 0.054 0.000 0.000 32 Y CB 0.000 38.469 38.460 0.016 0.000 0.000 32 Y HN 0.000 8.435 8.280 0.259 0.000 0.000