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 1tmz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDAIKKKMQM LKLDNYHLEN EVARLKKLVG ER 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 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 2.073 122.471 120.400 -0.003 0.000 2.158 2 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 2 D C 1.060 177.358 176.300 -0.004 0.000 0.995 2 D CA 3.122 57.120 54.000 -0.003 0.000 0.846 2 D CB -0.849 39.949 40.800 -0.003 0.000 0.941 2 D HN 0.299 8.668 8.370 -0.003 0.000 0.456 3 A N -2.832 119.985 122.820 -0.005 0.000 2.147 3 A HA 0.051 4.367 4.320 -0.008 0.000 0.211 3 A C 1.129 178.708 177.584 -0.008 0.000 1.160 3 A CA 1.669 53.701 52.037 -0.007 0.000 0.781 3 A CB -0.447 18.549 19.000 -0.007 0.000 0.842 3 A HN 0.192 8.325 8.150 -0.005 0.014 0.475 4 I N -0.261 120.305 120.570 -0.007 0.000 2.277 4 I HA -0.513 3.652 4.170 -0.009 0.000 0.243 4 I C 1.464 177.576 176.117 -0.007 0.000 1.094 4 I CA 3.299 64.595 61.300 -0.007 0.000 1.393 4 I CB -0.091 37.906 38.000 -0.005 0.000 1.078 4 I HN -0.437 7.560 8.210 -0.005 0.210 0.417 5 K N -2.124 118.273 120.400 -0.005 0.000 2.152 5 K HA -0.226 4.092 4.320 -0.002 0.000 0.206 5 K C 1.698 178.295 176.600 -0.006 0.000 1.048 5 K CA 2.900 59.185 56.287 -0.003 0.000 0.933 5 K CB -0.587 31.913 32.500 -0.001 0.000 0.721 5 K HN 0.350 8.598 8.250 -0.004 0.000 0.447 6 K N -3.466 116.929 120.400 -0.008 0.000 2.262 6 K HA 0.010 4.325 4.320 -0.010 0.000 0.200 6 K C 1.573 178.162 176.600 -0.019 0.000 1.049 6 K CA 1.570 57.850 56.287 -0.012 0.000 0.979 6 K CB 0.052 32.546 32.500 -0.010 0.000 0.773 6 K HN -0.449 7.782 8.250 -0.007 0.015 0.474 7 K N 1.585 121.975 120.400 -0.017 0.000 2.009 7 K HA -0.281 4.024 4.320 -0.024 0.000 0.210 7 K C 2.421 179.004 176.600 -0.029 0.000 1.049 7 K CA 2.589 58.863 56.287 -0.022 0.000 0.929 7 K CB -0.635 31.855 32.500 -0.017 0.000 0.714 7 K HN -0.202 7.826 8.250 -0.013 0.214 0.440 8 M N -4.253 115.332 119.600 -0.025 0.000 2.296 8 M HA -0.246 4.214 4.480 -0.034 0.000 0.265 8 M C 2.268 178.541 176.300 -0.046 0.000 1.064 8 M CA 3.579 58.861 55.300 -0.030 0.000 1.109 8 M CB -0.482 32.108 32.600 -0.017 0.000 1.396 8 M HN -0.278 8.001 8.290 -0.018 0.000 0.430 9 Q N -1.185 118.593 119.800 -0.038 0.000 2.331 9 Q HA -0.184 4.126 4.340 -0.050 0.000 0.203 9 Q C 2.369 178.327 176.000 -0.070 0.000 0.944 9 Q CA 2.342 58.118 55.803 -0.044 0.000 0.892 9 Q CB -0.195 28.533 28.738 -0.017 0.000 0.983 9 Q HN -0.106 7.988 8.270 -0.027 0.160 0.482 10 M N -0.489 119.074 119.600 -0.062 0.000 2.248 10 M HA -0.246 4.195 4.480 -0.066 0.000 0.265 10 M C 1.935 178.181 176.300 -0.089 0.000 1.079 10 M CA 3.407 58.667 55.300 -0.066 0.000 1.150 10 M CB 0.135 32.707 32.600 -0.047 0.000 1.366 10 M HN 0.046 8.134 8.290 -0.048 0.174 0.433 11 L N -2.557 118.613 121.223 -0.087 0.000 2.240 11 L HA -0.235 4.059 4.340 -0.077 0.000 0.211 11 L C 2.037 178.805 176.870 -0.170 0.000 1.106 11 L CA 2.541 57.325 54.840 -0.094 0.000 0.793 11 L CB -0.706 41.315 42.059 -0.062 0.000 0.927 11 L HN 0.000 8.187 8.230 -0.071 0.000 0.446 12 K N -0.066 120.200 120.400 -0.224 0.000 2.167 12 K HA -0.192 3.891 4.320 -0.395 0.000 0.203 12 K C 1.856 177.953 176.600 -0.839 0.000 1.052 12 K CA 2.723 58.754 56.287 -0.427 0.000 0.956 12 K CB -0.204 32.143 32.500 -0.255 0.000 0.735 12 K HN -0.421 7.621 8.250 -0.159 0.112 0.451 13 L N -0.307 120.644 121.223 -0.453 0.000 2.068 13 L HA -0.212 3.860 4.340 -0.448 0.000 0.204 13 L C 1.489 178.240 176.870 -0.199 0.000 1.076 13 L CA 2.930 57.574 54.840 -0.326 0.000 0.753 13 L CB -0.321 41.674 42.059 -0.108 0.000 0.910 13 L HN -0.554 7.425 8.230 -0.266 0.092 0.439 14 D N -1.255 119.069 120.400 -0.127 0.000 2.178 14 D HA -0.338 4.355 4.640 0.088 0.000 0.201 14 D C 1.949 178.290 176.300 0.069 0.000 0.980 14 D CA 3.996 58.013 54.000 0.029 0.000 0.842 14 D CB -0.067 40.742 40.800 0.014 0.000 0.948 14 D HN -0.201 8.081 8.370 -0.147 0.000 0.472 15 N N -0.353 118.278 118.700 -0.115 0.000 2.084 15 N HA -0.316 4.416 4.740 -0.014 0.000 0.190 15 N C 2.277 177.824 175.510 0.061 0.000 1.030 15 N CA 3.536 56.541 53.050 -0.073 0.000 0.849 15 N CB 0.193 38.584 38.487 -0.159 0.000 1.012 15 N HN -0.532 7.608 8.380 -0.237 0.098 0.423 16 Y N -3.396 116.936 120.300 0.052 0.000 2.224 16 Y HA -0.274 4.287 4.550 0.018 0.000 0.289 16 Y C 2.642 178.572 175.900 0.051 0.000 1.146 16 Y CA 0.891 59.016 58.100 0.041 0.000 1.182 16 Y CB -1.504 36.981 38.460 0.043 0.000 0.983 16 Y HN -0.624 7.350 8.280 -0.510 0.000 0.524 17 H N 0.496 119.641 119.070 0.124 0.000 2.357 17 H HA -0.244 4.361 4.556 0.081 0.000 0.301 17 H C 2.426 177.783 175.328 0.049 0.000 1.082 17 H CA 3.805 59.894 56.048 0.070 0.000 1.342 17 H CB -0.074 29.709 29.762 0.035 0.000 1.389 17 H HN -0.311 8.053 8.280 0.274 0.081 0.511 18 L N -0.308 120.732 121.223 -0.304 0.000 2.093 18 L HA -0.270 3.711 4.340 -0.599 0.000 0.208 18 L C 2.632 179.407 176.870 -0.158 0.000 1.085 18 L CA 2.660 57.308 54.840 -0.321 0.000 0.755 18 L CB -0.240 41.757 42.059 -0.105 0.000 0.904 18 L HN 0.670 8.702 8.230 0.001 0.199 0.435 19 E N -0.073 120.101 120.200 -0.043 0.000 2.028 19 E HA -0.339 4.003 4.350 -0.014 0.000 0.191 19 E C 2.393 178.979 176.600 -0.023 0.000 0.988 19 E CA 3.337 59.735 56.400 -0.003 0.000 0.799 19 E CB -0.302 29.435 29.700 0.062 0.000 0.755 19 E HN 0.544 8.720 8.360 0.012 0.191 0.447 20 N N -1.454 117.238 118.700 -0.014 0.000 2.223 20 N HA -0.301 4.435 4.740 -0.005 0.000 0.185 20 N C 2.603 178.085 175.510 -0.047 0.000 1.016 20 N CA 2.859 55.901 53.050 -0.013 0.000 0.863 20 N CB -0.316 38.183 38.487 0.021 0.000 0.983 20 N HN 0.212 8.494 8.380 0.016 0.108 0.429 21 E N 0.096 120.224 120.200 -0.120 0.000 2.158 21 E HA -0.172 4.132 4.350 -0.075 0.000 0.191 21 E C 2.249 178.796 176.600 -0.088 0.000 0.982 21 E CA 2.524 58.846 56.400 -0.131 0.000 0.823 21 E CB 0.100 29.635 29.700 -0.274 0.000 0.766 21 E HN -0.120 7.924 8.360 -0.182 0.207 0.468 22 V N 1.164 121.028 119.914 -0.083 0.000 2.488 22 V HA -0.343 3.748 4.120 -0.048 0.000 0.246 22 V C 1.290 177.366 176.094 -0.031 0.000 1.046 22 V CA 3.483 65.753 62.300 -0.050 0.000 1.053 22 V CB -0.144 31.653 31.823 -0.044 0.000 0.679 22 V HN 0.078 7.995 8.190 -0.098 0.214 0.458 23 A N -1.099 121.705 122.820 -0.027 0.000 2.067 23 A HA -0.230 4.082 4.320 -0.013 0.000 0.219 23 A C 1.292 178.867 177.584 -0.014 0.000 1.158 23 A CA 2.784 54.811 52.037 -0.016 0.000 0.661 23 A CB -0.524 18.469 19.000 -0.012 0.000 0.801 23 A HN 0.672 8.691 8.150 -0.032 0.111 0.452 24 R N -3.339 117.150 120.500 -0.018 0.000 2.156 24 R HA 0.012 4.347 4.340 -0.009 0.000 0.207 24 R C 1.194 177.486 176.300 -0.012 0.000 1.040 24 R CA 0.852 56.944 56.100 -0.013 0.000 1.013 24 R CB -0.023 30.270 30.300 -0.011 0.000 0.931 24 R HN -0.534 7.569 8.270 -0.027 0.151 0.465 25 L N -1.130 120.083 121.223 -0.018 0.000 2.095 25 L HA -0.137 4.197 4.340 -0.011 0.000 0.204 25 L C 1.839 178.702 176.870 -0.011 0.000 1.080 25 L CA 2.583 57.414 54.840 -0.014 0.000 0.759 25 L CB 0.037 42.084 42.059 -0.019 0.000 0.914 25 L HN -0.360 7.754 8.230 -0.025 0.101 0.439 26 K N -1.214 119.178 120.400 -0.012 0.000 2.211 26 K HA -0.298 4.067 4.320 -0.008 -0.050 0.203 26 K C 0.825 177.421 176.600 -0.007 0.000 1.050 26 K CA 2.924 59.206 56.287 -0.009 0.000 0.945 26 K CB -0.253 32.241 32.500 -0.010 0.000 0.732 26 K HN 0.332 8.452 8.250 -0.016 0.120 0.451 27 K N -4.270 116.126 120.400 -0.007 0.000 2.418 27 K HA -0.134 4.183 4.320 -0.005 0.000 0.195 27 K C 0.625 177.223 176.600 -0.004 0.000 1.035 27 K CA 1.292 57.576 56.287 -0.005 0.000 1.003 27 K CB -0.194 32.303 32.500 -0.005 0.000 0.793 27 K HN -0.535 7.580 8.250 -0.009 0.130 0.494 28 L N -1.720 119.500 121.223 -0.004 0.000 2.388 28 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 28 L C 0.688 177.556 176.870 -0.003 0.000 1.061 28 L CA 2.367 57.205 54.840 -0.003 0.000 0.834 28 L CB 1.323 43.380 42.059 -0.003 0.000 1.029 28 L HN -0.482 7.545 8.230 -0.006 0.199 0.473 29 V N -1.469 118.443 119.914 -0.004 0.000 2.735 29 V HA 0.030 4.149 4.120 -0.003 0.000 0.234 29 V C 1.035 177.127 176.094 -0.003 0.000 1.121 29 V CA 1.953 64.251 62.300 -0.003 0.000 1.160 29 V CB 0.502 32.322 31.823 -0.004 0.000 0.908 29 V HN 0.369 8.446 8.190 -0.005 0.110 0.495 30 G N -0.682 108.116 108.800 -0.004 0.000 2.653 30 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.212 30 G HA3 -0.286 3.661 3.960 -0.005 0.010 0.212 30 G C -0.869 174.029 174.900 -0.003 0.000 1.138 30 G CA 0.354 45.451 45.100 -0.004 0.000 0.782 30 G HN 0.017 8.259 8.290 -0.005 0.045 0.535 31 E N -1.486 118.712 120.200 -0.003 0.000 2.604 31 E HA -0.313 4.035 4.350 -0.003 0.000 0.267 31 E C 0.080 176.679 176.600 -0.002 0.000 0.970 31 E CA 0.090 56.488 56.400 -0.003 0.000 0.956 31 E CB -0.032 29.666 29.700 -0.002 0.000 0.939 31 E HN -0.735 7.589 8.360 -0.003 0.034 0.465 32 R N 0.000 120.499 120.500 -0.002 0.000 0.000 32 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 32 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 32 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 32 R HN 0.000 8.269 8.270 -0.002 0.000 0.000