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 3bz1_1_X DATA FIRST_RESID 11 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQIDKVQ 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.708 174.700 0.013 0.000 1.109 11 T CA 0.000 62.104 62.100 0.007 0.000 1.349 11 T CB 0.000 68.879 68.868 0.018 0.000 0.612 12 I N 4.362 124.944 120.570 0.019 0.000 4.936 12 I HA -0.157 4.013 4.170 0.000 0.000 0.126 12 I C 0.555 176.676 176.117 0.007 0.000 1.225 12 I CA 1.669 62.988 61.300 0.031 0.000 2.654 12 I CB -1.537 36.520 38.000 0.094 0.000 2.044 12 I HN 0.891 nan 8.210 nan 0.000 0.324 13 T N 4.296 118.834 114.554 -0.027 0.000 2.849 13 T HA 0.464 4.814 4.350 0.000 0.000 0.284 13 T C -1.171 173.512 174.700 -0.028 0.000 1.004 13 T CA -0.980 61.105 62.100 -0.026 0.000 1.021 13 T CB 1.279 70.123 68.868 -0.040 0.000 1.013 13 T HN 0.235 nan 8.240 nan 0.000 0.527 14 P HA -0.199 nan 4.420 nan 0.000 0.216 14 P C 1.892 179.181 177.300 -0.017 0.000 1.154 14 P CA 1.834 64.930 63.100 -0.007 0.000 0.865 14 P CB -0.164 31.534 31.700 -0.004 0.000 0.789 15 S N -1.171 114.509 115.700 -0.033 0.000 2.453 15 S HA -0.068 4.402 4.470 0.000 0.000 0.231 15 S C 1.852 176.409 174.600 -0.071 0.000 1.005 15 S CA 0.468 58.646 58.200 -0.037 0.000 0.949 15 S CB -1.332 61.842 63.200 -0.043 0.000 0.774 15 S HN 0.030 nan 8.310 nan 0.000 0.510 16 L N 1.887 123.034 121.223 -0.127 0.000 2.109 16 L HA 0.104 4.444 4.340 0.000 0.000 0.207 16 L C 2.347 179.010 176.870 -0.345 0.000 1.086 16 L CA 2.024 56.699 54.840 -0.274 0.000 0.760 16 L CB -0.865 41.044 42.059 -0.251 0.000 0.910 16 L HN 0.448 nan 8.230 nan 0.000 0.437 17 K N -0.334 119.998 120.400 -0.113 0.000 2.057 17 K HA -0.101 4.219 4.320 0.000 0.000 0.206 17 K C 1.942 178.576 176.600 0.056 0.000 1.050 17 K CA 1.357 57.666 56.287 0.035 0.000 0.935 17 K CB -0.319 32.224 32.500 0.072 0.000 0.715 17 K HN 0.347 nan 8.250 nan 0.000 0.439 18 G N 0.595 109.410 108.800 0.024 0.000 2.422 18 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 18 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 18 G C 1.307 176.240 174.900 0.056 0.000 1.146 18 G CA 0.600 45.724 45.100 0.041 0.000 0.769 18 G HN 0.403 nan 8.290 nan 0.000 0.547 19 F N 0.960 120.828 119.950 -0.137 0.000 2.126 19 F HA -0.013 4.514 4.527 0.000 0.000 0.299 19 F C 2.206 178.001 175.800 -0.009 0.000 1.096 19 F CA 1.104 59.021 58.000 -0.137 0.000 1.255 19 F CB -0.188 38.641 39.000 -0.285 0.000 0.997 19 F HN 0.104 nan 8.300 nan 0.000 0.479 20 F N 0.603 120.586 119.950 0.057 0.000 2.146 20 F HA -0.145 4.382 4.527 0.000 0.000 0.298 20 F C 2.419 178.158 175.800 -0.101 0.000 1.096 20 F CA 0.986 58.957 58.000 -0.048 0.000 1.275 20 F CB -1.370 37.657 39.000 0.046 0.000 1.008 20 F HN -0.036 nan 8.300 nan 0.000 0.480 21 I N -0.289 120.366 120.570 0.142 0.000 2.248 21 I HA -0.271 3.899 4.170 0.000 0.000 0.248 21 I C 2.603 178.712 176.117 -0.013 0.000 1.107 21 I CA 1.692 63.025 61.300 0.055 0.000 1.373 21 I CB -1.096 36.931 38.000 0.046 0.000 1.055 21 I HN 0.203 nan 8.210 nan 0.000 0.418 22 G N 0.384 109.144 108.800 -0.067 0.000 2.453 22 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 22 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 22 G C 1.559 176.355 174.900 -0.173 0.000 1.147 22 G CA -0.007 45.027 45.100 -0.111 0.000 0.802 22 G HN 0.221 nan 8.290 nan 0.000 0.535 23 L N 0.161 121.222 121.223 -0.269 0.000 2.217 23 L HA 0.254 4.594 4.340 0.000 0.000 0.211 23 L C 2.299 179.095 176.870 -0.123 0.000 1.107 23 L CA 1.103 55.779 54.840 -0.273 0.000 0.783 23 L CB -0.224 41.604 42.059 -0.386 0.000 0.919 23 L HN 0.191 nan 8.230 nan 0.000 0.442 24 L N -1.044 120.135 121.223 -0.074 0.000 2.145 24 L HA 0.002 4.342 4.340 0.000 0.000 0.201 24 L C 2.598 179.442 176.870 -0.043 0.000 1.075 24 L CA 1.788 56.599 54.840 -0.049 0.000 0.773 24 L CB -0.793 41.250 42.059 -0.026 0.000 0.936 24 L HN 0.425 nan 8.230 nan 0.000 0.451 25 S N -1.018 114.658 115.700 -0.039 0.000 2.469 25 S HA -0.038 4.432 4.470 0.000 0.000 0.238 25 S C 1.907 176.486 174.600 -0.035 0.000 0.998 25 S CA 0.745 58.928 58.200 -0.030 0.000 0.957 25 S CB -1.128 62.058 63.200 -0.024 0.000 0.764 25 S HN 0.500 nan 8.310 nan 0.000 0.514 26 G N 1.355 110.123 108.800 -0.053 0.000 2.417 26 G HA2 0.259 4.219 3.960 0.000 0.000 0.212 26 G HA3 0.259 4.219 3.960 0.000 0.000 0.212 26 G C 1.711 176.583 174.900 -0.047 0.000 1.187 26 G CA 0.453 45.522 45.100 -0.052 0.000 0.804 26 G HN 0.709 nan 8.290 nan 0.000 0.534 27 A N 0.433 123.219 122.820 -0.056 0.000 1.917 27 A HA -0.044 4.276 4.320 0.000 0.000 0.219 27 A C 2.607 180.168 177.584 -0.038 0.000 1.182 27 A CA 2.127 54.130 52.037 -0.055 0.000 0.633 27 A CB -0.876 18.089 19.000 -0.057 0.000 0.819 27 A HN 0.293 nan 8.150 nan 0.000 0.448 28 V N -0.327 119.570 119.914 -0.028 0.000 2.252 28 V HA -0.310 3.810 4.120 0.000 0.000 0.249 28 V C 2.579 178.673 176.094 0.000 0.000 1.056 28 V CA 2.267 64.559 62.300 -0.013 0.000 1.022 28 V CB -1.025 30.791 31.823 -0.011 0.000 0.641 28 V HN 0.403 nan 8.190 nan 0.000 0.445 29 V N -0.315 119.598 119.914 -0.001 0.000 2.332 29 V HA -0.290 3.830 4.120 0.000 0.000 0.248 29 V C 2.308 178.422 176.094 0.034 0.000 1.055 29 V CA 2.178 64.487 62.300 0.015 0.000 1.038 29 V CB -0.632 31.196 31.823 0.009 0.000 0.651 29 V HN 0.457 nan 8.190 nan 0.000 0.450 30 L N 0.127 121.355 121.223 0.009 0.000 2.046 30 L HA -0.086 4.254 4.340 0.000 0.000 0.208 30 L C 2.591 179.491 176.870 0.050 0.000 1.077 30 L CA 1.680 56.522 54.840 0.002 0.000 0.747 30 L CB -1.227 40.769 42.059 -0.104 0.000 0.896 30 L HN 0.471 nan 8.230 nan 0.000 0.432 31 G N 0.591 109.403 108.800 0.021 0.000 2.666 31 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 31 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 31 G C 1.464 176.417 174.900 0.088 0.000 1.294 31 G CA 0.770 45.897 45.100 0.045 0.000 0.811 31 G HN 0.237 nan 8.290 nan 0.000 0.594 32 L N 0.466 121.724 121.223 0.058 0.000 2.103 32 L HA -0.190 4.150 4.340 0.000 0.000 0.215 32 L C 3.060 179.975 176.870 0.074 0.000 1.080 32 L CA 1.885 56.757 54.840 0.053 0.000 0.764 32 L CB -1.454 40.625 42.059 0.034 0.000 0.890 32 L HN 0.239 nan 8.230 nan 0.000 0.435 33 T N -0.203 114.418 114.554 0.111 0.000 2.701 33 T HA -0.133 4.217 4.350 0.000 0.000 0.263 33 T C 1.631 176.421 174.700 0.150 0.000 1.040 33 T CA 1.394 63.572 62.100 0.131 0.000 1.147 33 T CB -0.295 68.686 68.868 0.188 0.000 0.865 33 T HN 0.094 nan 8.240 nan 0.000 0.426 34 F N 1.434 121.381 119.950 -0.005 0.000 2.407 34 F HA 0.201 4.728 4.527 0.000 0.000 0.299 34 F C 2.336 178.133 175.800 -0.004 0.000 1.097 34 F CA 0.008 58.005 58.000 -0.004 0.000 1.422 34 F CB -0.874 38.123 39.000 -0.004 0.000 1.067 34 F HN 0.119 nan 8.300 nan 0.000 0.539 35 A N 0.130 123.037 122.820 0.145 0.000 1.824 35 A HA -0.146 4.174 4.320 0.000 0.000 0.215 35 A C 2.417 180.015 177.584 0.024 0.000 1.209 35 A CA 2.084 54.164 52.037 0.072 0.000 0.614 35 A CB -1.299 17.734 19.000 0.056 0.000 0.852 35 A HN 0.078 nan 8.150 nan 0.000 0.447 36 V N 0.420 120.343 119.914 0.015 0.000 2.250 36 V HA -0.366 3.754 4.120 0.000 0.000 0.253 36 V C 2.619 178.689 176.094 -0.040 0.000 1.065 36 V CA 2.384 64.679 62.300 -0.009 0.000 1.039 36 V CB -1.053 30.766 31.823 -0.007 0.000 0.647 36 V HN 0.556 nan 8.190 nan 0.000 0.446 37 L N -0.773 120.403 121.223 -0.079 0.000 1.955 37 L HA -0.200 4.140 4.340 0.000 0.000 0.213 37 L C 2.493 179.290 176.870 -0.121 0.000 1.072 37 L CA 1.627 56.381 54.840 -0.143 0.000 0.755 37 L CB -0.681 41.198 42.059 -0.299 0.000 0.888 37 L HN 0.263 nan 8.230 nan 0.000 0.432 38 I N 0.198 120.701 120.570 -0.111 0.000 2.300 38 I HA -0.317 3.853 4.170 0.000 0.000 0.252 38 I C 2.734 178.830 176.117 -0.035 0.000 1.119 38 I CA 1.696 62.960 61.300 -0.060 0.000 1.384 38 I CB -1.540 36.458 38.000 -0.003 0.000 1.062 38 I HN 0.270 nan 8.210 nan 0.000 0.426 39 A N 1.295 124.099 122.820 -0.027 0.000 1.832 39 A HA -0.105 4.215 4.320 0.000 0.000 0.214 39 A C 2.366 179.935 177.584 -0.024 0.000 1.204 39 A CA 1.083 53.109 52.037 -0.018 0.000 0.606 39 A CB -0.879 18.114 19.000 -0.010 0.000 0.849 39 A HN 0.300 nan 8.150 nan 0.000 0.445 40 I N 1.237 121.789 120.570 -0.030 0.000 2.423 40 I HA -0.279 3.891 4.170 0.000 0.000 0.254 40 I C 2.840 178.936 176.117 -0.034 0.000 1.151 40 I CA 1.553 62.835 61.300 -0.030 0.000 1.421 40 I CB -0.234 37.746 38.000 -0.033 0.000 1.079 40 I HN 0.573 nan 8.210 nan 0.000 0.431 41 S N 0.000 115.674 115.700 -0.044 0.000 2.368 41 S HA -0.263 4.207 4.470 0.000 0.000 0.225 41 S C 1.504 176.086 174.600 -0.030 0.000 1.030 41 S CA 0.770 58.943 58.200 -0.044 0.000 0.999 41 S CB -0.407 62.758 63.200 -0.058 0.000 0.844 41 S HN 0.483 nan 8.310 nan 0.000 0.459 42 Q N 0.407 120.192 119.800 -0.025 0.000 3.150 42 Q HA 0.549 4.889 4.340 0.000 0.000 0.297 42 Q C -0.153 175.839 176.000 -0.014 0.000 1.382 42 Q CA -0.028 55.765 55.803 -0.017 0.000 1.059 42 Q CB -0.141 28.590 28.738 -0.012 0.000 1.559 42 Q HN 0.655 nan 8.270 nan 0.000 0.548 43 I N 0.456 121.017 120.570 -0.015 0.000 4.604 43 I HA 0.077 4.247 4.170 0.000 0.000 0.384 43 I C -1.246 174.864 176.117 -0.012 0.000 1.155 43 I CA -0.074 61.219 61.300 -0.012 0.000 1.313 43 I CB 0.947 38.939 38.000 -0.013 0.000 2.167 43 I HN 0.323 nan 8.210 nan 0.000 0.704 44 D N 1.965 122.357 120.400 -0.013 0.000 2.712 44 D HA 0.141 4.781 4.640 0.000 0.000 0.231 44 D C -0.607 175.684 176.300 -0.014 0.000 1.105 44 D CA -0.396 53.597 54.000 -0.012 0.000 0.762 44 D CB 1.116 41.909 40.800 -0.012 0.000 2.410 44 D HN 0.019 nan 8.370 nan 0.000 0.467 45 K N -0.252 120.141 120.400 -0.011 0.000 2.919 45 K HA 0.045 4.365 4.320 0.000 0.000 0.104 45 K C -0.057 176.537 176.600 -0.009 0.000 1.154 45 K CA 0.185 56.465 56.287 -0.011 0.000 1.013 45 K CB -1.871 30.621 32.500 -0.013 0.000 1.059 45 K HN 0.585 nan 8.250 nan 0.000 0.336 46 V N 1.339 121.248 119.914 -0.008 0.000 2.752 46 V HA 0.205 4.325 4.120 0.000 0.000 0.306 46 V C 0.238 176.328 176.094 -0.005 0.000 1.099 46 V CA 0.459 62.755 62.300 -0.006 0.000 1.240 46 V CB -0.283 31.537 31.823 -0.005 0.000 0.887 46 V HN 0.528 nan 8.190 nan 0.000 0.499 47 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 47 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 47 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 47 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 47 Q HN 0.000 nan 8.270 nan 0.000 0.481