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 1bh7_1_A DATA FIRST_RESID 9 DATA SEQUENCE IQLFDRILXL FKPPKYHPDX PYVKRVKTWR MHL 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 9 I HA 0.000 4.200 4.170 0.050 0.000 0.288 9 I C 0.000 176.150 176.117 0.055 0.000 1.063 9 I CA 0.000 61.326 61.300 0.044 0.000 1.566 9 I CB 0.000 38.023 38.000 0.038 0.000 1.214 10 Q N 1.104 120.942 119.800 0.065 0.000 2.366 10 Q HA 0.228 4.618 4.340 0.082 0.000 0.356 10 Q C -0.184 175.885 176.000 0.115 0.000 0.866 10 Q CA 0.080 55.931 55.803 0.080 0.000 1.109 10 Q CB 0.754 29.522 28.738 0.050 0.000 1.361 10 Q HN 0.222 8.527 8.270 0.058 0.000 0.404 11 L N 1.324 122.629 121.223 0.137 0.000 2.998 11 L HA 0.092 4.481 4.340 0.082 0.000 0.234 11 L C -0.825 176.135 176.870 0.150 0.000 1.350 11 L CA -0.508 54.398 54.840 0.110 0.000 1.202 11 L CB -1.835 40.263 42.059 0.064 0.000 1.583 11 L HN 0.003 8.317 8.230 0.140 0.000 0.456 12 F N 1.225 121.177 119.950 0.002 0.000 2.243 12 F HA -0.242 4.286 4.527 0.002 0.000 0.287 12 F C 1.453 177.251 175.800 -0.004 0.000 1.067 12 F CA 2.988 60.989 58.000 0.001 0.000 1.304 12 F CB 1.302 40.304 39.000 0.003 0.000 1.087 12 F HN -0.728 7.670 8.300 0.303 0.084 0.513 13 D N 0.213 120.713 120.400 0.167 0.000 2.087 13 D HA -0.282 4.397 4.640 0.065 0.000 0.192 13 D C 1.231 177.536 176.300 0.009 0.000 0.993 13 D CA 2.755 56.796 54.000 0.067 0.000 0.828 13 D CB -0.037 40.797 40.800 0.056 0.000 0.968 13 D HN 0.288 8.788 8.370 0.217 0.000 0.448 14 R N -2.646 117.863 120.500 0.014 0.000 2.357 14 R HA -0.064 4.273 4.340 -0.006 0.000 0.202 14 R C 0.219 176.501 176.300 -0.031 0.000 1.047 14 R CA 1.427 57.525 56.100 -0.005 0.000 1.034 14 R CB -0.189 30.116 30.300 0.008 0.000 0.875 14 R HN 0.399 8.692 8.270 0.038 0.000 0.473 15 I N -3.431 117.100 120.570 -0.065 0.000 3.620 15 I HA 0.085 4.213 4.170 -0.070 0.000 0.255 15 I C -0.217 175.807 176.117 -0.154 0.000 1.124 15 I CA 0.065 61.306 61.300 -0.098 0.000 1.526 15 I CB 1.328 39.267 38.000 -0.101 0.000 1.681 15 I HN -0.493 7.478 8.210 -0.070 0.197 0.420 19 F N 0.871 120.838 119.950 0.028 0.000 2.403 19 F HA 0.273 4.814 4.527 0.023 0.000 0.326 19 F C -0.571 175.247 175.800 0.029 0.000 1.099 19 F CA -1.051 56.965 58.000 0.027 0.000 1.036 19 F CB 1.014 40.030 39.000 0.027 0.000 1.336 19 F HN -0.413 8.206 8.300 0.532 0.000 0.497 20 K N 1.355 121.890 120.400 0.224 0.000 2.221 20 K HA 0.278 4.667 4.320 0.115 0.000 0.258 20 K C -2.436 174.248 176.600 0.140 0.000 0.944 20 K CA -2.163 54.206 56.287 0.136 0.000 0.823 20 K CB 0.887 33.438 32.500 0.084 0.000 1.113 20 K HN -0.010 8.407 8.250 0.278 0.000 0.431 21 P HA 0.381 4.850 4.420 0.082 0.000 0.297 21 P C -1.816 175.530 177.300 0.077 0.000 1.331 21 P CA -1.980 61.176 63.100 0.093 0.000 0.803 21 P CB 0.486 32.247 31.700 0.101 0.000 0.929 22 P HA 0.134 4.567 4.420 0.021 0.000 0.234 22 P C 0.454 177.733 177.300 -0.035 0.000 1.175 22 P CA 0.777 63.886 63.100 0.015 0.000 0.801 22 P CB 0.716 32.423 31.700 0.011 0.000 0.891 23 K N -2.307 118.078 120.400 -0.026 0.000 2.044 23 K HA -0.087 4.123 4.320 -0.184 0.000 0.204 23 K C -0.276 176.125 176.600 -0.332 0.000 1.049 23 K CA 1.484 57.688 56.287 -0.139 0.000 0.945 23 K CB 0.054 32.541 32.500 -0.022 0.000 0.724 23 K HN -0.141 8.090 8.250 0.026 0.035 0.440 24 Y N -3.227 117.001 120.300 -0.120 0.000 2.631 24 Y HA 0.074 4.427 4.550 -0.328 0.000 0.328 24 Y C -1.669 174.179 175.900 -0.087 0.000 1.118 24 Y CA -0.801 57.196 58.100 -0.173 0.000 1.206 24 Y CB 1.980 40.396 38.460 -0.074 0.000 1.337 24 Y HN -0.758 7.641 8.280 0.198 0.000 0.515 25 H N -3.086 116.097 119.070 0.188 0.000 2.379 25 H HA 0.378 4.992 4.556 0.096 0.000 0.229 25 H C -2.151 173.247 175.328 0.116 0.000 1.423 25 H CA -4.461 51.653 56.048 0.111 0.000 1.375 25 H CB -1.067 28.736 29.762 0.067 0.000 1.592 25 H HN 0.113 8.520 8.280 0.212 0.000 0.507 26 P HA 0.135 4.673 4.420 0.198 0.000 0.280 26 P C -0.582 176.772 177.300 0.089 0.000 1.386 26 P CA -0.333 62.866 63.100 0.164 0.000 0.899 26 P CB -0.162 31.586 31.700 0.081 0.000 1.098 30 Y N 4.189 124.454 120.300 -0.058 0.000 2.096 30 Y HA -0.362 4.138 4.550 -0.084 0.000 0.276 30 Y C 0.237 176.105 175.900 -0.053 0.000 1.209 30 Y CA 0.397 58.460 58.100 -0.062 0.000 1.137 30 Y CB 0.293 38.728 38.460 -0.042 0.000 0.956 30 Y HN 0.236 8.633 8.280 0.194 0.000 0.506 31 V N -3.588 116.207 119.914 -0.198 0.000 2.257 31 V HA 0.192 4.060 4.120 -0.420 0.000 0.269 31 V C -1.197 174.812 176.094 -0.141 0.000 1.040 31 V CA -0.430 61.683 62.300 -0.312 0.000 0.813 31 V CB -1.090 30.526 31.823 -0.345 0.000 1.065 31 V HN -0.337 7.809 8.190 -0.061 0.008 0.457 32 K N 6.228 126.564 120.400 -0.108 0.000 2.402 32 K HA 0.134 4.427 4.320 -0.045 0.000 0.204 32 K C 0.990 177.571 176.600 -0.031 0.000 1.056 32 K CA -0.281 55.972 56.287 -0.057 0.000 1.069 32 K CB 1.024 33.491 32.500 -0.055 0.000 0.888 32 K HN 0.298 8.475 8.250 -0.120 0.000 0.546 33 R N -0.020 120.447 120.500 -0.055 0.000 2.170 33 R HA -0.195 4.144 4.340 -0.001 0.000 0.242 33 R C 0.380 176.684 176.300 0.007 0.000 1.145 33 R CA 2.566 58.650 56.100 -0.026 0.000 0.984 33 R CB -0.472 29.791 30.300 -0.062 0.000 0.869 33 R HN 0.421 8.632 8.270 -0.099 0.000 0.455 34 V N -9.269 110.644 119.914 -0.002 0.000 3.276 34 V HA 0.434 4.602 4.120 0.080 0.000 0.319 34 V C -0.992 175.144 176.094 0.069 0.000 1.476 34 V CA -1.892 60.428 62.300 0.033 0.000 1.097 34 V CB 0.357 32.162 31.823 -0.030 0.000 0.988 34 V HN -0.430 7.707 8.190 -0.033 0.034 0.473 35 K N 1.782 122.211 120.400 0.048 0.000 2.063 35 K HA -0.049 4.301 4.320 0.050 0.000 0.204 35 K C 1.705 178.348 176.600 0.072 0.000 1.039 35 K CA 3.231 59.547 56.287 0.047 0.000 0.957 35 K CB 0.296 32.803 32.500 0.011 0.000 0.764 35 K HN -0.561 7.561 8.250 0.025 0.143 0.447 36 T N 1.039 115.625 114.554 0.053 0.000 2.759 36 T HA -0.282 4.065 4.350 -0.005 0.000 0.269 36 T C 1.375 176.087 174.700 0.019 0.000 1.042 36 T CA 3.540 65.646 62.100 0.011 0.000 1.140 36 T CB -0.631 68.222 68.868 -0.026 0.000 0.864 36 T HN -0.696 7.569 8.240 0.041 0.000 0.455 37 W N 1.075 122.349 121.300 -0.045 0.000 2.358 37 W HA -0.394 4.237 4.660 -0.049 0.000 0.303 37 W C 1.687 178.212 176.519 0.010 0.000 1.208 37 W CA 3.653 60.981 57.345 -0.028 0.000 1.274 37 W CB 0.087 29.534 29.460 -0.022 0.000 1.138 37 W HN 0.236 8.556 8.180 0.255 0.013 0.515 38 R N -2.113 118.614 120.500 0.379 0.000 2.235 38 R HA -0.255 4.318 4.340 0.387 0.000 0.213 38 R C 2.226 178.628 176.300 0.169 0.000 1.059 38 R CA 2.682 58.950 56.100 0.280 0.000 0.997 38 R CB -0.520 29.883 30.300 0.172 0.000 0.884 38 R HN -0.392 8.063 8.270 0.308 0.000 0.462 39 M N -1.937 117.735 119.600 0.119 0.000 2.296 39 M HA -0.268 4.265 4.480 0.089 0.000 0.265 39 M C 1.043 177.439 176.300 0.160 0.000 1.064 39 M CA 2.779 58.139 55.300 0.101 0.000 1.109 39 M CB -0.002 32.635 32.600 0.063 0.000 1.396 39 M HN -0.703 7.476 8.290 0.108 0.176 0.430 40 H N -2.586 116.437 119.070 -0.078 0.000 2.555 40 H HA 0.057 4.555 4.556 -0.097 0.000 0.283 40 H C -0.733 174.549 175.328 -0.077 0.000 1.037 40 H CA -0.199 55.769 56.048 -0.133 0.000 1.169 40 H CB 0.514 30.101 29.762 -0.292 0.000 1.375 40 H HN -0.565 7.751 8.280 0.097 0.022 0.582 41 L N 0.000 121.286 121.223 0.104 0.000 2.949 41 L HA 0.000 4.382 4.340 0.070 0.000 0.249 41 L CA 0.000 54.902 54.840 0.103 0.000 0.813 41 L CB 0.000 42.178 42.059 0.198 0.000 0.961 41 L HN 0.000 8.107 8.230 0.125 0.198 0.502