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 1b9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLNATILGQ AIAFVLFVLF CMKYVWPPLM AAI 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 4.443 123.139 118.700 -0.006 0.000 3.193 2 N HA 0.066 4.802 4.740 -0.007 0.000 0.312 2 N C -0.764 174.743 175.510 -0.004 0.000 1.261 2 N CA -0.379 52.667 53.050 -0.005 0.000 1.208 2 N CB -1.095 37.390 38.487 -0.005 0.000 1.471 2 N HN 0.325 8.702 8.380 -0.005 0.000 0.548 3 L N 4.668 125.888 121.223 -0.005 0.000 2.533 3 L HA 0.091 4.430 4.340 -0.003 0.000 0.239 3 L C -0.118 176.751 176.870 -0.003 0.000 1.376 3 L CA -1.772 53.066 54.840 -0.003 0.000 1.240 3 L CB -1.978 40.079 42.059 -0.004 0.000 1.487 3 L HN 0.033 8.197 8.230 -0.006 0.063 0.419 4 N N 4.378 123.077 118.700 -0.002 0.000 2.157 4 N HA -0.530 4.210 4.740 -0.001 0.000 0.198 4 N C 0.990 176.501 175.510 0.002 0.000 0.987 4 N CA 4.130 57.180 53.050 -0.000 0.000 0.899 4 N CB -0.196 38.292 38.487 0.001 0.000 1.077 4 N HN -0.018 8.263 8.380 -0.002 0.097 0.586 5 A N -1.499 121.323 122.820 0.003 0.000 1.948 5 A HA -0.250 4.074 4.320 0.007 0.000 0.220 5 A C 2.625 180.212 177.584 0.005 0.000 1.177 5 A CA 2.965 55.005 52.037 0.005 0.000 0.636 5 A CB -0.828 18.174 19.000 0.004 0.000 0.815 5 A HN 0.410 8.561 8.150 0.002 0.000 0.449 6 T N 0.117 114.672 114.554 0.002 0.000 2.904 6 T HA -0.230 4.122 4.350 0.004 0.000 0.267 6 T C 1.740 176.441 174.700 0.002 0.000 1.059 6 T CA 4.860 66.961 62.100 0.002 0.000 1.137 6 T CB -0.204 68.662 68.868 -0.002 0.000 0.879 6 T HN 0.026 8.137 8.240 0.001 0.130 0.467 7 I N 1.567 122.137 120.570 -0.000 0.000 2.339 7 I HA -0.210 3.956 4.170 -0.008 0.000 0.245 7 I C 1.446 177.566 176.117 0.005 0.000 1.096 7 I CA 1.279 62.577 61.300 -0.003 0.000 1.408 7 I CB -1.180 36.815 38.000 -0.008 0.000 1.092 7 I HN -0.294 7.759 8.210 0.000 0.158 0.423 8 L N 0.958 122.187 121.223 0.010 0.000 1.991 8 L HA -0.398 3.955 4.340 0.023 0.000 0.221 8 L C 2.153 179.040 176.870 0.029 0.000 1.079 8 L CA 3.646 58.497 54.840 0.019 0.000 0.778 8 L CB -0.692 41.377 42.059 0.015 0.000 0.893 8 L HN 0.539 8.772 8.230 0.006 0.000 0.437 9 G N -4.812 104.002 108.800 0.023 0.000 2.422 9 G HA2 -0.400 3.578 3.960 0.031 0.000 0.218 9 G HA3 -0.400 3.571 3.960 0.020 0.000 0.218 9 G C 0.847 175.769 174.900 0.036 0.000 1.140 9 G CA 1.658 46.774 45.100 0.027 0.000 0.775 9 G HN 0.080 8.263 8.290 0.016 0.117 0.545 10 Q N 2.689 122.506 119.800 0.029 0.000 2.050 10 Q HA -0.335 4.027 4.340 0.036 0.000 0.202 10 Q C 2.074 178.120 176.000 0.076 0.000 0.980 10 Q CA 3.017 58.841 55.803 0.035 0.000 0.840 10 Q CB -0.202 28.540 28.738 0.006 0.000 0.898 10 Q HN -0.077 8.018 8.270 0.018 0.186 0.424 11 A N -0.050 122.812 122.820 0.071 0.000 1.972 11 A HA -0.252 4.170 4.320 0.170 0.000 0.219 11 A C 2.189 179.873 177.584 0.166 0.000 1.169 11 A CA 3.106 55.219 52.037 0.127 0.000 0.635 11 A CB -0.943 18.103 19.000 0.077 0.000 0.810 11 A HN 0.233 8.408 8.150 0.042 0.000 0.446 12 I N -1.021 119.612 120.570 0.105 0.000 2.142 12 I HA -0.505 3.717 4.170 0.087 0.000 0.240 12 I C 1.858 178.036 176.117 0.101 0.000 1.078 12 I CA 2.368 63.721 61.300 0.088 0.000 1.343 12 I CB -1.228 36.805 38.000 0.055 0.000 1.046 12 I HN 0.092 8.234 8.210 0.078 0.114 0.405 13 A N 0.140 123.020 122.820 0.100 0.000 1.892 13 A HA -0.324 4.044 4.320 0.080 0.000 0.218 13 A C 2.190 179.868 177.584 0.158 0.000 1.188 13 A CA 3.187 55.285 52.037 0.102 0.000 0.631 13 A CB -0.972 18.071 19.000 0.071 0.000 0.822 13 A HN 0.042 8.244 8.150 0.087 0.000 0.447 14 F N -0.660 119.312 119.950 0.037 0.000 2.051 14 F HA -0.381 4.165 4.527 0.032 0.000 0.296 14 F C 1.415 177.285 175.800 0.116 0.000 1.122 14 F CA 3.394 61.426 58.000 0.053 0.000 1.201 14 F CB 0.333 39.344 39.000 0.018 0.000 0.978 14 F HN -0.303 8.171 8.300 0.291 0.000 0.472 15 V N -0.485 119.462 119.914 0.054 0.000 2.261 15 V HA -0.523 3.480 4.120 -0.196 0.000 0.246 15 V C 1.732 177.803 176.094 -0.039 0.000 1.047 15 V CA 5.045 67.322 62.300 -0.038 0.000 1.015 15 V CB -0.228 31.645 31.823 0.083 0.000 0.642 15 V HN 0.268 8.494 8.190 0.242 0.109 0.446 16 L N -1.401 119.840 121.223 0.029 0.000 2.013 16 L HA -0.511 3.854 4.340 0.041 0.000 0.212 16 L C 2.122 179.025 176.870 0.055 0.000 1.073 16 L CA 3.212 58.079 54.840 0.045 0.000 0.753 16 L CB -0.643 41.443 42.059 0.046 0.000 0.890 16 L HN 0.143 8.407 8.230 0.057 0.000 0.432 17 F N -0.442 119.454 119.950 -0.090 0.000 2.046 17 F HA -0.501 3.982 4.527 -0.073 0.000 0.297 17 F C 1.750 177.504 175.800 -0.076 0.000 1.123 17 F CA 4.100 62.045 58.000 -0.092 0.000 1.199 17 F CB -0.050 38.868 39.000 -0.137 0.000 0.972 17 F HN -0.840 7.562 8.300 0.170 0.000 0.474 18 V N -0.571 119.326 119.914 -0.028 0.000 2.231 18 V HA -0.573 3.510 4.120 -0.062 0.000 0.248 18 V C 2.118 178.105 176.094 -0.178 0.000 1.054 18 V CA 5.118 67.322 62.300 -0.160 0.000 1.015 18 V CB -0.215 31.369 31.823 -0.398 0.000 0.638 18 V HN 0.042 8.182 8.190 -0.083 0.000 0.444 19 L N -2.205 118.924 121.223 -0.157 0.000 2.141 19 L HA -0.399 3.752 4.340 -0.316 0.000 0.209 19 L C 2.163 178.935 176.870 -0.164 0.000 1.094 19 L CA 2.669 57.391 54.840 -0.197 0.000 0.763 19 L CB -0.472 41.511 42.059 -0.128 0.000 0.908 19 L HN 0.117 8.274 8.230 -0.122 0.000 0.437 20 F N 1.069 120.913 119.950 -0.178 0.000 2.126 20 F HA -0.449 4.168 4.527 0.150 0.000 0.299 20 F C 1.671 177.368 175.800 -0.171 0.000 1.096 20 F CA 3.921 61.872 58.000 -0.083 0.000 1.255 20 F CB 0.060 38.955 39.000 -0.175 0.000 0.997 20 F HN 0.137 8.490 8.300 0.088 0.000 0.479 21 C N -0.684 118.540 119.300 -0.127 0.000 2.429 21 C HA -0.477 3.910 4.460 -0.121 0.000 0.277 21 C C 1.641 176.371 174.990 -0.432 0.000 1.262 21 C CA 4.387 63.294 59.018 -0.185 0.000 1.733 21 C CB -0.112 27.574 27.740 -0.090 0.000 2.010 21 C HN 0.326 8.410 8.230 -0.115 0.077 0.483 22 M N -1.838 117.329 119.600 -0.721 0.000 2.549 22 M HA -0.321 2.405 4.480 -2.922 0.000 0.260 22 M C 1.155 176.839 176.300 -1.027 0.000 1.076 22 M CA 3.026 57.407 55.300 -1.533 0.000 1.090 22 M CB 0.008 31.810 32.600 -1.329 0.000 1.418 22 M HN -0.437 7.433 8.290 -0.507 0.115 0.486 23 K N -2.327 117.701 120.400 -0.620 0.000 2.494 23 K HA 0.057 4.118 4.320 -0.432 0.000 0.201 23 K C 1.007 177.189 176.600 -0.696 0.000 1.338 23 K CA 1.130 57.060 56.287 -0.594 0.000 0.935 23 K CB 2.075 34.168 32.500 -0.678 0.000 1.514 23 K HN -0.328 7.429 8.250 -0.558 0.158 0.490 24 Y N -2.792 117.145 120.300 -0.605 0.000 2.490 24 Y HA -0.081 4.218 4.550 -0.419 0.000 0.281 24 Y C 0.344 175.993 175.900 -0.417 0.000 1.174 24 Y CA 2.209 59.910 58.100 -0.665 0.000 1.295 24 Y CB 0.769 38.397 38.460 -1.387 0.000 1.062 24 Y HN 0.151 7.891 8.280 -0.730 0.103 0.522 25 V N -2.181 117.619 119.914 -0.190 0.000 3.219 25 V HA -0.048 4.073 4.120 0.002 0.000 0.240 25 V C 0.630 176.797 176.094 0.122 0.000 1.222 25 V CA 1.288 63.585 62.300 -0.006 0.000 1.181 25 V CB 0.452 32.297 31.823 0.038 0.000 0.941 25 V HN -0.597 7.372 8.190 -0.264 0.062 0.471 26 W N 0.727 121.944 121.300 -0.137 0.000 2.298 26 W HA -0.202 4.411 4.660 -0.077 0.000 0.328 26 W C -0.804 175.657 176.519 -0.098 0.000 1.259 26 W CA 4.880 62.161 57.345 -0.108 0.000 1.251 26 W CB -3.516 25.873 29.460 -0.118 0.000 1.161 26 W HN -0.381 7.895 8.180 0.161 0.000 0.466 27 P HA -0.125 4.300 4.420 0.009 0.000 0.214 27 P C -1.064 176.234 177.300 -0.002 0.000 1.163 27 P CA 3.960 67.069 63.100 0.015 0.000 0.889 27 P CB -2.395 29.291 31.700 -0.024 0.000 0.790 28 P HA -0.085 4.332 4.420 -0.004 0.000 0.217 28 P C 1.807 179.109 177.300 0.003 0.000 1.151 28 P CA 2.461 65.563 63.100 0.002 0.000 0.828 28 P CB -0.395 31.310 31.700 0.008 0.000 0.788 29 L N -0.472 120.759 121.223 0.013 0.000 1.990 29 L HA -0.361 3.982 4.340 0.005 0.000 0.213 29 L C 1.920 178.770 176.870 -0.035 0.000 1.072 29 L CA 3.197 58.036 54.840 -0.001 0.000 0.755 29 L CB -0.780 41.288 42.059 0.016 0.000 0.889 29 L HN 0.137 8.386 8.230 0.031 0.000 0.432 30 M N -0.868 118.699 119.600 -0.055 0.000 2.080 30 M HA -0.483 3.936 4.480 -0.100 0.000 0.260 30 M C 1.676 177.946 176.300 -0.050 0.000 1.068 30 M CA 3.223 58.477 55.300 -0.077 0.000 1.109 30 M CB 0.044 32.589 32.600 -0.091 0.000 1.342 30 M HN 0.136 8.403 8.290 -0.039 0.000 0.405 31 A N -2.189 120.612 122.820 -0.033 0.000 1.908 31 A HA -0.252 4.052 4.320 -0.027 0.000 0.218 31 A C 1.398 178.970 177.584 -0.020 0.000 1.181 31 A CA 2.031 54.054 52.037 -0.024 0.000 0.627 31 A CB -0.270 18.720 19.000 -0.016 0.000 0.818 31 A HN 0.027 8.160 8.150 -0.028 0.000 0.445 32 A N -1.140 121.671 122.820 -0.016 0.000 1.858 32 A HA -0.207 4.109 4.320 -0.008 0.000 0.216 32 A C 0.861 178.435 177.584 -0.017 0.000 1.190 32 A CA 1.754 53.784 52.037 -0.011 0.000 0.617 32 A CB 0.240 19.238 19.000 -0.004 0.000 0.827 32 A HN -0.180 7.961 8.150 -0.015 0.000 0.443 33 I N 0.000 120.555 120.570 -0.026 0.000 2.984 33 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 33 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 33 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 33 I HN 0.000 8.192 8.210 -0.030 0.000 0.494