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 1tz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE APLEPVYPGD NATPEQMARY YSALRRYINM LTRPRY 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 4.328 4.320 0.013 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 P HA 0.060 4.483 4.420 0.005 0.000 0.213 2 P C -0.825 176.479 177.300 0.007 0.000 1.169 2 P CA 0.678 63.781 63.100 0.006 0.000 0.885 2 P CB 0.420 32.123 31.700 0.004 0.000 0.779 3 L N -5.758 115.470 121.223 0.008 0.000 2.740 3 L HA 0.361 4.707 4.340 0.010 0.000 0.250 3 L C -2.083 174.795 176.870 0.013 0.000 0.997 3 L CA -0.080 54.766 54.840 0.009 0.000 0.968 3 L CB 0.832 42.895 42.059 0.007 0.000 1.248 3 L HN -0.703 7.532 8.230 0.009 0.000 0.476 4 E N 3.306 123.517 120.200 0.019 0.000 2.916 4 E HA 0.368 4.732 4.350 0.023 0.000 0.217 4 E C -1.851 174.770 176.600 0.035 0.000 1.100 4 E CA -2.625 53.792 56.400 0.028 0.000 0.891 4 E CB 0.968 30.689 29.700 0.034 0.000 1.311 4 E HN 0.216 8.587 8.360 0.018 0.000 0.421 5 P HA 0.091 4.530 4.420 0.031 0.000 0.274 5 P C -1.067 176.264 177.300 0.052 0.000 1.231 5 P CA -0.186 62.934 63.100 0.033 0.000 0.790 5 P CB 0.555 32.269 31.700 0.023 0.000 0.951 6 V N -0.002 119.947 119.914 0.059 0.000 3.670 6 V HA -0.410 3.753 4.120 0.071 0.000 0.524 6 V C -0.980 175.216 176.094 0.169 0.000 0.682 6 V CA 0.455 62.810 62.300 0.092 0.000 2.081 6 V CB 0.172 32.048 31.823 0.088 0.000 2.492 6 V HN 0.090 8.306 8.190 0.043 0.000 0.515 7 Y N 0.585 120.884 120.300 -0.002 0.000 2.944 7 Y HA -0.243 4.306 4.550 -0.002 0.000 0.136 7 Y C -1.817 174.081 175.900 -0.002 0.000 1.830 7 Y CA -0.655 57.444 58.100 -0.002 0.000 0.957 7 Y CB -0.577 37.883 38.460 -0.001 0.000 1.558 7 Y HN 0.022 8.389 8.280 0.146 0.000 0.345 8 P HA 0.048 4.472 4.420 0.006 0.000 0.274 8 P C -0.959 176.306 177.300 -0.057 0.000 1.260 8 P CA -0.497 62.573 63.100 -0.049 0.000 0.793 8 P CB 0.906 32.565 31.700 -0.068 0.000 1.048 9 G N 0.316 109.103 108.800 -0.022 0.000 4.782 9 G HA2 0.156 4.109 3.960 -0.011 0.000 0.327 9 G HA3 0.156 4.126 3.960 0.017 0.000 0.327 9 G C -1.442 173.441 174.900 -0.028 0.000 1.466 9 G CA -0.111 44.983 45.100 -0.009 0.000 1.017 9 G HN 0.224 8.505 8.290 -0.016 0.000 0.543 10 D N 0.991 121.360 120.400 -0.050 0.000 2.419 10 D HA 0.057 4.672 4.640 -0.040 0.000 0.234 10 D C -0.549 175.716 176.300 -0.057 0.000 1.014 10 D CA -0.584 53.386 54.000 -0.049 0.000 0.919 10 D CB 1.641 42.413 40.800 -0.047 0.000 1.366 10 D HN -0.362 7.965 8.370 -0.072 0.000 0.490 11 N N 0.922 119.591 118.700 -0.051 0.000 2.407 11 N HA -0.223 4.489 4.740 -0.046 0.000 0.284 11 N C -1.228 174.245 175.510 -0.061 0.000 1.508 11 N CA -0.175 52.844 53.050 -0.052 0.000 0.779 11 N CB 0.157 38.614 38.487 -0.050 0.000 0.916 11 N HN 0.132 8.484 8.380 -0.045 0.000 0.474 12 A N 2.452 125.231 122.820 -0.069 0.000 2.292 12 A HA 0.068 4.320 4.320 -0.112 0.000 0.265 12 A C -0.840 176.701 177.584 -0.072 0.000 1.133 12 A CA 0.236 52.217 52.037 -0.094 0.000 0.807 12 A CB 0.638 19.570 19.000 -0.114 0.000 1.102 12 A HN 0.072 8.186 8.150 -0.061 0.000 0.502 13 T N -2.981 111.524 114.554 -0.081 0.000 2.982 13 T HA 0.297 4.625 4.350 -0.036 0.000 0.321 13 T C -1.559 173.116 174.700 -0.042 0.000 1.229 13 T CA -3.390 58.681 62.100 -0.049 0.000 1.044 13 T CB 1.176 70.023 68.868 -0.036 0.000 1.184 13 T HN -0.343 7.825 8.240 -0.120 0.000 0.477 14 P HA -0.068 4.357 4.420 0.009 0.000 0.218 14 P C 1.202 178.512 177.300 0.018 0.000 1.149 14 P CA 2.170 65.273 63.100 0.005 0.000 0.817 14 P CB 0.522 32.228 31.700 0.010 0.000 0.785 15 E N -2.699 117.509 120.200 0.013 0.000 2.338 15 E HA -0.205 4.166 4.350 0.036 0.000 0.197 15 E C 1.806 178.428 176.600 0.037 0.000 1.007 15 E CA 2.130 58.546 56.400 0.027 0.000 0.849 15 E CB -0.510 29.203 29.700 0.022 0.000 0.774 15 E HN -0.342 8.003 8.360 0.005 0.017 0.506 16 Q N -2.037 117.770 119.800 0.011 0.000 2.394 16 Q HA 0.012 4.402 4.340 0.084 0.000 0.218 16 Q C 1.529 177.519 176.000 -0.018 0.000 0.907 16 Q CA 1.571 57.380 55.803 0.010 0.000 0.919 16 Q CB 0.478 29.179 28.738 -0.062 0.000 1.051 16 Q HN -0.592 7.494 8.270 -0.014 0.176 0.538 17 M N 0.937 120.506 119.600 -0.051 0.000 2.132 17 M HA -0.295 4.105 4.480 -0.132 0.000 0.263 17 M C 1.813 178.222 176.300 0.182 0.000 1.065 17 M CA 3.154 58.452 55.300 -0.004 0.000 1.122 17 M CB -0.063 32.548 32.600 0.018 0.000 1.365 17 M HN 0.023 8.196 8.290 -0.040 0.094 0.411 18 A N -1.924 120.990 122.820 0.156 0.000 2.019 18 A HA -0.304 4.159 4.320 0.239 0.000 0.219 18 A C 2.282 179.978 177.584 0.187 0.000 1.164 18 A CA 3.286 55.431 52.037 0.179 0.000 0.644 18 A CB -0.903 18.160 19.000 0.104 0.000 0.805 18 A HN 0.414 8.622 8.150 0.097 0.000 0.449 19 R N -1.410 119.191 120.500 0.169 0.000 2.062 19 R HA -0.186 4.231 4.340 0.127 0.000 0.226 19 R C 2.211 178.626 176.300 0.192 0.000 1.125 19 R CA 2.164 58.361 56.100 0.162 0.000 0.966 19 R CB -0.487 29.901 30.300 0.147 0.000 0.861 19 R HN -0.223 7.995 8.270 0.149 0.141 0.433 20 Y N 0.788 121.077 120.300 -0.018 0.000 2.081 20 Y HA -0.406 4.087 4.550 -0.094 0.000 0.280 20 Y C 2.816 178.660 175.900 -0.093 0.000 1.163 20 Y CA 4.236 62.273 58.100 -0.106 0.000 1.135 20 Y CB -0.552 37.783 38.460 -0.208 0.000 0.970 20 Y HN 0.314 8.729 8.280 0.403 0.107 0.498 21 Y N -2.868 117.534 120.300 0.170 0.000 2.200 21 Y HA -0.427 4.179 4.550 0.094 0.000 0.290 21 Y C 2.310 178.253 175.900 0.070 0.000 1.137 21 Y CA 3.604 61.764 58.100 0.100 0.000 1.163 21 Y CB -0.551 37.960 38.460 0.084 0.000 0.988 21 Y HN -0.378 8.061 8.280 0.264 0.000 0.518 22 S N -0.609 115.228 115.700 0.228 0.000 2.368 22 S HA -0.433 4.116 4.470 0.131 0.000 0.225 22 S C 1.907 176.568 174.600 0.102 0.000 1.030 22 S CA 3.367 61.650 58.200 0.139 0.000 0.999 22 S CB -0.403 62.863 63.200 0.111 0.000 0.844 22 S HN -0.411 8.049 8.310 0.249 0.000 0.459 23 A N 1.424 124.287 122.820 0.071 0.000 1.902 23 A HA -0.247 4.097 4.320 0.040 0.000 0.217 23 A C 1.622 179.249 177.584 0.071 0.000 1.181 23 A CA 2.996 55.049 52.037 0.026 0.000 0.623 23 A CB -0.906 18.049 19.000 -0.076 0.000 0.818 23 A HN 0.419 8.504 8.150 0.076 0.110 0.443 24 L N -0.659 120.611 121.223 0.079 0.000 2.013 24 L HA -0.403 4.066 4.340 0.214 0.000 0.212 24 L C 1.626 178.602 176.870 0.177 0.000 1.073 24 L CA 3.034 57.967 54.840 0.155 0.000 0.753 24 L CB -0.435 41.707 42.059 0.139 0.000 0.890 24 L HN -0.345 7.845 8.230 0.059 0.076 0.432 25 R N -1.324 119.261 120.500 0.142 0.000 2.080 25 R HA -0.452 3.943 4.340 0.092 0.000 0.236 25 R C 1.946 178.299 176.300 0.088 0.000 1.137 25 R CA 3.326 59.488 56.100 0.103 0.000 0.943 25 R CB -0.497 29.856 30.300 0.089 0.000 0.846 25 R HN -0.133 8.228 8.270 0.151 0.000 0.431 26 R N -1.135 119.423 120.500 0.097 0.000 2.096 26 R HA -0.327 4.048 4.340 0.060 0.000 0.235 26 R C 2.383 178.752 176.300 0.115 0.000 1.127 26 R CA 3.433 59.584 56.100 0.086 0.000 0.968 26 R CB -0.282 30.064 30.300 0.077 0.000 0.861 26 R HN -0.379 7.951 8.270 0.100 0.000 0.440 27 Y N 0.830 121.130 120.300 -0.001 0.000 2.114 27 Y HA -0.277 4.266 4.550 -0.012 0.000 0.284 27 Y C 1.778 177.677 175.900 -0.002 0.000 1.143 27 Y CA 2.477 60.571 58.100 -0.009 0.000 1.135 27 Y CB -0.155 38.291 38.460 -0.024 0.000 0.980 27 Y HN 0.340 8.657 8.280 0.245 0.110 0.499 28 I N -1.238 119.280 120.570 -0.086 0.000 2.151 28 I HA -0.719 3.276 4.170 -0.292 0.000 0.243 28 I C 2.076 178.123 176.117 -0.115 0.000 1.080 28 I CA 4.805 66.013 61.300 -0.152 0.000 1.339 28 I CB -0.351 37.629 38.000 -0.035 0.000 1.039 28 I HN 0.394 8.662 8.210 0.096 0.000 0.409 29 N N -1.833 116.841 118.700 -0.043 0.000 2.069 29 N HA -0.375 4.348 4.740 -0.029 0.000 0.191 29 N C 1.695 177.180 175.510 -0.041 0.000 1.031 29 N CA 3.178 56.211 53.050 -0.027 0.000 0.852 29 N CB 0.119 38.608 38.487 0.003 0.000 1.018 29 N HN -0.394 7.983 8.380 -0.005 0.000 0.423 30 M N -0.587 118.988 119.600 -0.042 0.000 2.117 30 M HA -0.374 4.096 4.480 -0.016 0.000 0.262 30 M C 2.411 178.655 176.300 -0.093 0.000 1.065 30 M CA 3.552 58.828 55.300 -0.039 0.000 1.114 30 M CB 0.257 32.864 32.600 0.012 0.000 1.361 30 M HN -0.031 8.137 8.290 -0.022 0.109 0.408 31 L N -2.448 118.654 121.223 -0.202 0.000 2.265 31 L HA -0.266 3.966 4.340 -0.180 0.000 0.215 31 L C 1.461 178.256 176.870 -0.125 0.000 1.117 31 L CA 2.169 56.876 54.840 -0.221 0.000 0.782 31 L CB 0.142 41.960 42.059 -0.401 0.000 0.914 31 L HN 0.294 8.249 8.230 -0.281 0.106 0.441 32 T N -1.895 112.603 114.554 -0.094 0.000 3.258 32 T HA 0.066 4.389 4.350 -0.045 0.000 0.263 32 T C -0.783 173.901 174.700 -0.027 0.000 0.983 32 T CA -0.602 61.467 62.100 -0.051 0.000 0.907 32 T CB -0.251 68.591 68.868 -0.044 0.000 1.096 32 T HN -0.445 7.600 8.240 -0.106 0.131 0.556 33 R N 2.759 123.243 120.500 -0.025 0.000 2.861 33 R HA -0.075 4.264 4.340 -0.001 0.000 0.268 33 R C -1.219 175.090 176.300 0.016 0.000 1.027 33 R CA -0.332 55.766 56.100 -0.004 0.000 1.163 33 R CB -0.074 30.223 30.300 -0.005 0.000 1.060 33 R HN -0.792 7.296 8.270 -0.042 0.157 0.483 34 P HA 0.047 4.512 4.420 0.076 0.000 0.271 34 P C -0.933 176.422 177.300 0.091 0.000 1.380 34 P CA 0.368 63.511 63.100 0.072 0.000 0.992 34 P CB -0.636 31.108 31.700 0.073 0.000 1.230 35 R N 5.104 125.655 120.500 0.085 0.000 2.701 35 R HA 0.141 4.483 4.340 0.004 0.000 0.281 35 R C -0.693 175.621 176.300 0.024 0.000 1.367 35 R CA -0.574 55.543 56.100 0.029 0.000 1.510 35 R CB 0.758 31.053 30.300 -0.007 0.000 1.306 35 R HN 0.416 8.733 8.270 0.079 0.000 0.682 36 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 36 Y HA 0.000 4.544 4.550 -0.009 0.000 0.201 36 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 36 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 36 Y HN 0.000 8.486 8.280 0.343 0.000 0.758