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 2kqt_1_D DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IIGILHLILW ILDRL 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 22 S HA 0.000 4.471 4.470 0.001 0.000 0.327 22 S C 0.000 174.600 174.600 0.001 0.000 1.055 22 S CA 0.000 58.201 58.200 0.001 0.000 1.107 22 S CB 0.000 63.201 63.200 0.001 0.000 0.593 23 S N 0.084 115.785 115.700 0.001 0.000 2.837 23 S HA 0.193 4.663 4.470 0.000 0.000 0.314 23 S C -1.837 172.763 174.600 0.001 0.000 1.098 23 S CA -0.453 57.747 58.200 0.001 0.000 0.903 23 S CB 1.102 64.302 63.200 0.001 0.000 1.310 23 S HN -0.004 8.307 8.310 0.001 0.000 0.581 24 D N 1.794 122.194 120.400 0.000 0.000 2.283 24 D HA 0.306 4.946 4.640 0.000 0.000 0.248 24 D C -0.410 175.890 176.300 0.000 0.000 1.072 24 D CA -1.386 52.614 54.000 0.000 0.000 0.929 24 D CB -0.033 40.767 40.800 -0.000 0.000 1.182 24 D HN 0.102 8.472 8.370 0.000 0.000 0.433 25 P HA -0.003 4.418 4.420 0.001 0.000 0.227 25 P C 1.139 178.439 177.300 0.000 0.000 1.161 25 P CA 1.849 64.950 63.100 0.001 0.000 0.788 25 P CB 0.455 32.156 31.700 0.000 0.000 0.822 26 L N -1.200 120.023 121.223 -0.000 0.000 2.056 26 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 26 L C 1.606 178.476 176.870 0.000 0.000 1.078 26 L CA 3.140 57.980 54.840 -0.001 0.000 0.749 26 L CB -0.556 41.502 42.059 -0.001 0.000 0.901 26 L HN -0.147 8.062 8.230 -0.000 0.020 0.433 27 V N -0.975 118.939 119.914 0.000 0.000 2.307 27 V HA -0.404 3.717 4.120 0.001 0.000 0.245 27 V C 2.026 178.121 176.094 0.002 0.000 1.045 27 V CA 4.272 66.572 62.300 0.001 0.000 1.024 27 V CB -0.317 31.506 31.823 0.000 0.000 0.651 27 V HN -0.778 7.412 8.190 0.000 0.000 0.449 28 V N 0.044 119.959 119.914 0.002 0.000 2.358 28 V HA -0.362 3.760 4.120 0.004 0.000 0.246 28 V C 1.455 177.552 176.094 0.004 0.000 1.047 28 V CA 3.847 66.149 62.300 0.003 0.000 1.035 28 V CB -0.632 31.192 31.823 0.003 0.000 0.658 28 V HN -0.350 7.841 8.190 0.001 0.000 0.452 29 A N -1.147 121.675 122.820 0.003 0.000 1.902 29 A HA -0.320 4.002 4.320 0.005 0.000 0.217 29 A C 1.822 179.409 177.584 0.005 0.000 1.181 29 A CA 3.202 55.241 52.037 0.004 0.000 0.623 29 A CB -0.984 18.017 19.000 0.001 0.000 0.818 29 A HN -0.125 7.913 8.150 0.002 0.113 0.443 30 A N -3.183 119.640 122.820 0.004 0.000 1.933 30 A HA -0.264 4.059 4.320 0.006 0.000 0.218 30 A C 1.866 179.457 177.584 0.011 0.000 1.175 30 A CA 3.193 55.234 52.037 0.006 0.000 0.628 30 A CB -0.911 18.091 19.000 0.004 0.000 0.814 30 A HN -0.048 8.103 8.150 0.003 0.001 0.444 31 S N -0.119 115.587 115.700 0.009 0.000 2.356 31 S HA -0.323 4.153 4.470 0.010 0.000 0.223 31 S C 2.072 176.681 174.600 0.016 0.000 1.032 31 S CA 4.386 62.593 58.200 0.010 0.000 1.005 31 S CB -0.286 62.919 63.200 0.007 0.000 0.867 31 S HN -0.778 7.414 8.310 0.007 0.122 0.449 32 I N 1.497 122.076 120.570 0.016 0.000 2.286 32 I HA -0.485 3.697 4.170 0.020 0.000 0.248 32 I C 1.306 177.441 176.117 0.029 0.000 1.115 32 I CA 3.957 65.269 61.300 0.020 0.000 1.392 32 I CB -0.113 37.896 38.000 0.016 0.000 1.065 32 I HN -0.635 7.582 8.210 0.012 0.000 0.418 33 I N -0.053 120.534 120.570 0.028 0.000 2.179 33 I HA -0.524 3.669 4.170 0.038 0.000 0.242 33 I C 1.739 177.900 176.117 0.073 0.000 1.088 33 I CA 4.469 65.792 61.300 0.038 0.000 1.357 33 I CB -0.300 37.711 38.000 0.018 0.000 1.051 33 I HN -0.401 7.715 8.210 0.020 0.106 0.409 34 G N -2.590 106.247 108.800 0.061 0.000 2.625 34 G HA2 -0.225 3.800 3.960 0.109 0.000 0.214 34 G HA3 -0.225 3.759 3.960 0.040 0.000 0.214 34 G C 0.567 175.499 174.900 0.054 0.000 1.132 34 G CA 2.040 47.180 45.100 0.067 0.000 0.782 34 G HN -0.201 8.113 8.290 0.040 0.000 0.538 35 I N 0.850 121.452 120.570 0.052 0.000 2.556 35 I HA -0.168 4.024 4.170 0.037 0.000 0.251 35 I C 0.873 177.032 176.117 0.070 0.000 1.105 35 I CA 2.286 63.614 61.300 0.047 0.000 1.436 35 I CB 0.429 38.450 38.000 0.034 0.000 1.139 35 I HN -0.891 7.234 8.210 0.043 0.111 0.438 36 L N 0.696 121.966 121.223 0.078 0.000 2.046 36 L HA -0.449 3.936 4.340 0.076 0.000 0.208 36 L C 1.175 178.136 176.870 0.152 0.000 1.077 36 L CA 3.462 58.356 54.840 0.091 0.000 0.747 36 L CB -0.466 41.635 42.059 0.070 0.000 0.896 36 L HN -0.066 8.204 8.230 0.067 0.000 0.432 37 H N -0.763 118.333 119.070 0.043 0.000 2.456 37 H HA -0.292 4.306 4.556 0.071 0.000 0.296 37 H C 2.330 177.717 175.328 0.099 0.000 1.079 37 H CA 3.013 59.097 56.048 0.061 0.000 1.322 37 H CB 0.712 30.493 29.762 0.032 0.000 1.388 37 H HN 0.177 8.589 8.280 0.220 0.000 0.538 38 L N -0.323 120.955 121.223 0.092 0.000 2.044 38 L HA -0.231 4.097 4.340 -0.020 0.000 0.205 38 L C 1.172 178.130 176.870 0.146 0.000 1.075 38 L CA 2.587 57.457 54.840 0.050 0.000 0.747 38 L CB -0.155 41.919 42.059 0.025 0.000 0.903 38 L HN -0.818 7.358 8.230 0.105 0.118 0.435 39 I N -0.811 119.832 120.570 0.121 0.000 2.226 39 I HA -0.604 3.626 4.170 0.101 0.000 0.245 39 I C 1.860 178.047 176.117 0.117 0.000 1.100 39 I CA 4.524 65.887 61.300 0.106 0.000 1.374 39 I CB -0.226 37.819 38.000 0.076 0.000 1.057 39 I HN -0.628 7.645 8.210 0.106 0.000 0.413 40 L N -1.695 119.615 121.223 0.145 0.000 2.046 40 L HA -0.416 3.977 4.340 0.088 0.000 0.208 40 L C 2.003 178.963 176.870 0.149 0.000 1.077 40 L CA 3.176 58.101 54.840 0.141 0.000 0.747 40 L CB -0.503 41.672 42.059 0.194 0.000 0.896 40 L HN -0.333 7.995 8.230 0.163 0.000 0.432 41 W N -0.286 121.018 121.300 0.008 0.000 2.381 41 W HA -0.350 4.308 4.660 -0.004 0.000 0.301 41 W C 1.994 178.498 176.519 -0.026 0.000 1.205 41 W CA 4.331 61.657 57.345 -0.033 0.000 1.285 41 W CB 0.156 29.538 29.460 -0.130 0.000 1.133 41 W HN -0.566 7.805 8.180 0.319 0.000 0.521 42 I N -1.002 119.658 120.570 0.150 0.000 2.252 42 I HA -0.637 3.403 4.170 -0.216 0.000 0.245 42 I C 1.848 177.886 176.117 -0.131 0.000 1.102 42 I CA 4.333 65.625 61.300 -0.014 0.000 1.385 42 I CB 0.013 38.086 38.000 0.121 0.000 1.064 42 I HN -0.085 8.221 8.210 0.287 0.076 0.414 43 L N -1.448 119.738 121.223 -0.060 0.000 2.083 43 L HA -0.421 3.883 4.340 -0.058 0.000 0.209 43 L C 1.603 178.403 176.870 -0.116 0.000 1.083 43 L CA 3.065 57.867 54.840 -0.063 0.000 0.752 43 L CB -0.437 41.611 42.059 -0.018 0.000 0.899 43 L HN 0.171 8.297 8.230 0.004 0.107 0.433 44 D N -1.999 118.303 120.400 -0.163 0.000 2.144 44 D HA -0.205 4.361 4.640 -0.123 0.000 0.200 44 D C 1.762 177.902 176.300 -0.267 0.000 0.978 44 D CA 2.322 56.207 54.000 -0.191 0.000 0.833 44 D CB 0.210 40.884 40.800 -0.210 0.000 0.961 44 D HN -0.325 7.863 8.370 -0.155 0.089 0.470 45 R N -2.120 118.132 120.500 -0.412 0.000 2.075 45 R HA -0.153 3.961 4.340 -0.377 0.000 0.232 45 R C 1.194 177.355 176.300 -0.231 0.000 1.126 45 R CA 1.050 56.901 56.100 -0.416 0.000 0.963 45 R CB -0.015 29.921 30.300 -0.606 0.000 0.858 45 R HN -0.577 7.290 8.270 -0.507 0.099 0.435 46 L N 0.000 121.112 121.223 -0.184 0.000 0.000 46 L HA 0.000 4.279 4.340 -0.101 0.000 0.000 46 L CA 0.000 54.773 54.840 -0.111 0.000 0.000 46 L CB 0.000 42.011 42.059 -0.079 0.000 0.000 46 L HN 0.000 8.110 8.230 -0.199 0.000 0.000