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 1bh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIGAVLKVLT TGLPALISWI KRKRQQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 I N -4.117 116.454 120.570 0.002 0.000 4.187 2 I HA 0.409 4.581 4.170 0.002 0.000 0.326 2 I C 0.854 176.973 176.117 0.003 0.000 1.302 2 I CA -0.304 60.998 61.300 0.002 0.000 1.196 2 I CB 1.422 39.423 38.000 0.001 0.000 1.095 2 I HN 0.167 8.378 8.210 0.002 0.000 0.411 3 G N 2.227 111.029 108.800 0.003 0.000 2.728 3 G HA2 -0.417 3.544 3.960 0.003 0.000 0.224 3 G HA3 -0.417 3.544 3.960 0.003 0.000 0.224 3 G C 0.552 175.454 174.900 0.004 0.000 1.123 3 G CA 2.226 47.328 45.100 0.003 0.000 0.755 3 G HN 0.102 8.393 8.290 0.003 0.000 0.622 4 A N 0.029 122.852 122.820 0.004 0.000 1.924 4 A HA 0.192 4.516 4.320 0.006 0.000 0.211 4 A C 1.855 179.442 177.584 0.005 0.000 1.198 4 A CA 1.540 53.580 52.037 0.006 0.000 0.657 4 A CB 0.294 19.298 19.000 0.007 0.000 0.852 4 A HN -0.298 7.827 8.150 0.004 0.027 0.454 5 V N 0.671 120.587 119.914 0.004 0.000 2.380 5 V HA -0.442 3.680 4.120 0.004 0.000 0.251 5 V C 1.563 177.658 176.094 0.002 0.000 1.063 5 V CA 3.638 65.939 62.300 0.003 0.000 1.055 5 V CB -0.105 31.719 31.823 0.002 0.000 0.657 5 V HN -0.199 7.928 8.190 0.004 0.066 0.455 6 L N -5.366 115.858 121.223 0.002 0.000 2.558 6 L HA -0.063 4.277 4.340 0.001 0.000 0.225 6 L C 1.468 178.339 176.870 0.002 0.000 1.128 6 L CA 1.251 56.092 54.840 0.002 0.000 0.868 6 L CB -1.155 40.905 42.059 0.001 0.000 1.006 6 L HN 0.223 8.438 8.230 0.003 0.017 0.454 7 K N -0.153 120.249 120.400 0.004 0.000 2.353 7 K HA 0.124 4.446 4.320 0.004 0.000 0.195 7 K C 0.929 177.533 176.600 0.006 0.000 1.031 7 K CA 1.467 57.757 56.287 0.005 0.000 1.079 7 K CB 0.407 32.910 32.500 0.006 0.000 0.857 7 K HN 0.087 8.110 8.250 0.004 0.229 0.535 8 V N -1.478 118.439 119.914 0.005 0.000 2.500 8 V HA -0.157 3.968 4.120 0.009 0.000 0.243 8 V C 0.780 176.875 176.094 0.003 0.000 1.039 8 V CA 2.361 64.664 62.300 0.006 0.000 1.053 8 V CB 0.491 32.317 31.823 0.006 0.000 0.695 8 V HN -0.455 7.575 8.190 0.004 0.162 0.463 9 L N -4.985 116.238 121.223 0.001 0.000 2.688 9 L HA 0.211 4.549 4.340 -0.004 0.000 0.234 9 L C 0.122 176.992 176.870 -0.001 0.000 1.192 9 L CA 0.275 55.114 54.840 -0.002 0.000 0.984 9 L CB -1.674 40.383 42.059 -0.004 0.000 1.232 9 L HN -0.491 7.739 8.230 0.001 0.000 0.465 10 T N -4.342 110.213 114.554 0.001 0.000 2.955 10 T HA 0.117 4.468 4.350 0.001 0.000 0.251 10 T C 0.629 175.331 174.700 0.003 0.000 1.002 10 T CA 0.878 62.980 62.100 0.002 0.000 0.970 10 T CB 0.641 69.510 68.868 0.002 0.000 1.091 10 T HN -0.330 7.813 8.240 0.003 0.098 0.495 11 T N 0.600 115.157 114.554 0.005 0.000 3.447 11 T HA 0.105 4.459 4.350 0.006 0.000 0.218 11 T C 0.437 175.141 174.700 0.008 0.000 0.972 11 T CA 0.075 62.180 62.100 0.007 0.000 1.264 11 T CB 0.874 69.748 68.868 0.009 0.000 1.284 11 T HN -0.440 7.803 8.240 0.005 0.000 0.361 12 G N 1.557 110.364 108.800 0.011 0.000 2.542 12 G HA2 0.251 4.217 3.960 0.010 0.000 0.208 12 G HA3 0.251 4.223 3.960 0.021 0.000 0.208 12 G C -2.316 172.589 174.900 0.008 0.000 1.976 12 G CA -0.128 44.980 45.100 0.013 0.000 0.722 12 G HN 0.249 8.546 8.290 0.012 0.000 0.798 13 L N -0.569 120.663 121.223 0.016 0.000 2.662 13 L HA 0.398 4.905 4.340 0.006 -0.164 0.237 13 L C -2.408 174.479 176.870 0.028 0.000 1.158 13 L CA -0.889 53.958 54.840 0.010 0.000 1.000 13 L CB 0.454 42.509 42.059 -0.008 0.000 1.182 13 L HN 0.064 8.309 8.230 0.025 0.000 0.598 14 P HA -0.367 4.076 4.420 0.038 0.000 0.286 14 P C -0.941 176.392 177.300 0.055 0.000 0.844 14 P CA 2.708 65.830 63.100 0.037 0.000 0.911 14 P CB -0.783 30.933 31.700 0.027 0.000 0.940 15 A N -2.101 120.768 122.820 0.082 0.000 2.197 15 A HA 0.197 4.568 4.320 0.084 0.000 0.210 15 A C 2.274 179.960 177.584 0.170 0.000 1.180 15 A CA 0.113 52.220 52.037 0.116 0.000 0.846 15 A CB 1.091 20.177 19.000 0.144 0.000 0.884 15 A HN -0.035 8.165 8.150 0.083 0.000 0.487 16 L N 0.000 121.315 121.223 0.153 0.000 2.123 16 L HA -0.436 4.055 4.340 0.251 0.000 0.217 16 L C 1.420 178.389 176.870 0.165 0.000 1.081 16 L CA 3.430 58.367 54.840 0.162 0.000 0.772 16 L CB -0.988 41.101 42.059 0.050 0.000 0.890 16 L HN -0.126 8.072 8.230 0.105 0.095 0.437 17 I N -3.615 117.019 120.570 0.106 0.000 2.248 17 I HA -0.494 3.719 4.170 0.071 0.000 0.248 17 I C 1.180 177.350 176.117 0.089 0.000 1.107 17 I CA 2.973 64.321 61.300 0.080 0.000 1.373 17 I CB -0.490 37.541 38.000 0.052 0.000 1.055 17 I HN -0.217 8.020 8.210 0.088 0.025 0.418 18 S N -3.206 112.553 115.700 0.100 0.000 2.557 18 S HA 0.030 4.525 4.470 0.041 0.000 0.223 18 S C -0.507 174.137 174.600 0.073 0.000 0.969 18 S CA 1.343 59.577 58.200 0.058 0.000 0.927 18 S CB 0.165 63.374 63.200 0.015 0.000 0.806 18 S HN -0.219 8.028 8.310 0.115 0.132 0.489 19 W N 0.266 121.566 121.300 -0.000 0.000 2.924 19 W HA -0.014 4.646 4.660 -0.000 0.000 0.273 19 W C 0.869 177.388 176.519 -0.000 0.000 1.046 19 W CA 2.251 59.596 57.345 -0.000 0.000 1.788 19 W CB 1.385 30.845 29.460 -0.000 0.000 1.127 19 W HN -0.145 7.955 8.180 0.269 0.242 0.571 20 I N -1.719 119.076 120.570 0.376 0.000 2.628 20 I HA -0.298 4.032 4.170 0.267 0.000 0.255 20 I C 1.195 177.394 176.117 0.136 0.000 1.119 20 I CA 1.894 63.325 61.300 0.218 0.000 1.448 20 I CB 0.640 38.700 38.000 0.100 0.000 1.133 20 I HN 0.407 8.707 8.210 0.318 0.101 0.438 21 K N 0.155 120.620 120.400 0.109 0.000 2.211 21 K HA -0.350 4.004 4.320 0.057 0.000 0.203 21 K C 2.523 179.159 176.600 0.060 0.000 1.050 21 K CA 3.897 60.225 56.287 0.068 0.000 0.945 21 K CB -0.313 32.219 32.500 0.053 0.000 0.732 21 K HN -0.689 7.633 8.250 0.121 0.000 0.451 22 R N -2.880 117.662 120.500 0.070 0.000 2.148 22 R HA -0.196 4.158 4.340 0.023 0.000 0.223 22 R C 1.294 177.617 176.300 0.037 0.000 1.088 22 R CA 2.640 58.761 56.100 0.035 0.000 0.985 22 R CB -0.242 30.062 30.300 0.006 0.000 0.880 22 R HN -0.124 8.187 8.270 0.101 0.020 0.451 23 K N -3.184 117.262 120.400 0.076 0.000 2.323 23 K HA -0.076 4.272 4.320 0.047 0.000 0.197 23 K C 1.523 178.161 176.600 0.063 0.000 1.043 23 K CA 1.398 57.731 56.287 0.077 0.000 0.997 23 K CB 0.496 33.086 32.500 0.150 0.000 0.807 23 K HN -0.453 7.720 8.250 0.114 0.145 0.497 24 R N -1.913 118.623 120.500 0.061 0.000 2.146 24 R HA 0.036 4.401 4.340 0.041 0.000 0.206 24 R C 1.389 177.708 176.300 0.031 0.000 1.049 24 R CA 1.146 57.273 56.100 0.044 0.000 1.029 24 R CB 1.434 31.760 30.300 0.043 0.000 0.949 24 R HN 0.001 8.116 8.270 0.072 0.198 0.471 25 Q N -0.150 119.668 119.800 0.030 0.000 3.008 25 Q HA 0.095 4.446 4.340 0.018 0.000 0.307 25 Q C -1.440 174.570 176.000 0.016 0.000 1.273 25 Q CA -0.693 55.122 55.803 0.021 0.000 1.091 25 Q CB -0.916 27.834 28.738 0.020 0.000 1.393 25 Q HN -0.354 7.823 8.270 0.036 0.115 0.521 26 Q N 0.000 119.809 119.800 0.016 0.000 2.315 26 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 26 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 26 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 26 Q HN 0.000 8.213 8.270 0.018 0.068 0.481