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 1zvb_1_B DATA FIRST_RESID 2 DATA SEQUENCE LNTLVKQLSS NFGAISSVLN DILSRLDKVE AEV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.878 176.870 0.013 0.000 1.165 2 L CA 0.000 54.847 54.840 0.011 0.000 0.813 2 L CB 0.000 42.067 42.059 0.014 0.000 0.961 3 N N -0.879 117.827 118.700 0.011 0.000 2.104 3 N HA -0.168 4.573 4.740 0.001 0.000 0.190 3 N C 1.300 176.817 175.510 0.012 0.000 1.024 3 N CA 2.049 55.106 53.050 0.011 0.000 0.853 3 N CB 0.154 38.647 38.487 0.009 0.000 1.008 3 N HN 0.282 nan 8.380 nan 0.000 0.424 4 T N 1.224 115.783 114.554 0.008 0.000 2.708 4 T HA -0.088 4.263 4.350 0.001 0.000 0.266 4 T C 1.869 176.573 174.700 0.007 0.000 1.037 4 T CA 0.666 62.769 62.100 0.006 0.000 1.146 4 T CB -0.306 68.564 68.868 0.003 0.000 0.865 4 T HN 0.105 nan 8.240 nan 0.000 0.435 5 L N 1.338 122.566 121.223 0.009 0.000 2.046 5 L HA -0.008 4.333 4.340 0.001 0.000 0.208 5 L C 2.409 179.291 176.870 0.021 0.000 1.077 5 L CA 1.499 56.345 54.840 0.010 0.000 0.747 5 L CB -0.768 41.299 42.059 0.013 0.000 0.896 5 L HN 0.067 nan 8.230 nan 0.000 0.432 6 V N -0.429 119.502 119.914 0.028 0.000 2.407 6 V HA -0.297 3.824 4.120 0.001 0.000 0.248 6 V C 2.603 178.723 176.094 0.044 0.000 1.055 6 V CA 1.980 64.307 62.300 0.045 0.000 1.049 6 V CB -0.621 31.225 31.823 0.039 0.000 0.662 6 V HN 0.453 nan 8.190 nan 0.000 0.455 7 K N -0.473 119.943 120.400 0.027 0.000 2.057 7 K HA -0.182 4.139 4.320 0.001 0.000 0.206 7 K C 2.306 178.915 176.600 0.015 0.000 1.050 7 K CA 1.406 57.707 56.287 0.022 0.000 0.935 7 K CB -0.181 32.328 32.500 0.014 0.000 0.715 7 K HN 0.517 nan 8.250 nan 0.000 0.439 8 Q N 0.451 120.253 119.800 0.002 0.000 2.084 8 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 8 Q C 2.111 178.086 176.000 -0.043 0.000 0.978 8 Q CA 1.248 57.038 55.803 -0.021 0.000 0.844 8 Q CB -0.074 28.647 28.738 -0.028 0.000 0.898 8 Q HN 0.267 nan 8.270 nan 0.000 0.426 9 L N -0.148 121.064 121.223 -0.017 0.000 2.017 9 L HA -0.199 4.142 4.340 0.001 0.000 0.208 9 L C 2.638 179.544 176.870 0.060 0.000 1.073 9 L CA 1.067 55.885 54.840 -0.036 0.000 0.745 9 L CB -0.553 41.578 42.059 0.120 0.000 0.894 9 L HN 0.216 nan 8.230 nan 0.000 0.432 10 S N -0.883 114.894 115.700 0.128 0.000 2.370 10 S HA -0.259 4.211 4.470 0.001 0.000 0.226 10 S C 2.318 176.975 174.600 0.095 0.000 1.033 10 S CA 1.942 60.234 58.200 0.154 0.000 1.011 10 S CB -0.229 63.028 63.200 0.094 0.000 0.852 10 S HN 0.422 nan 8.310 nan 0.000 0.457 11 S N 1.179 116.897 115.700 0.029 0.000 2.356 11 S HA -0.125 4.346 4.470 0.001 0.000 0.223 11 S C 1.852 176.436 174.600 -0.028 0.000 1.032 11 S CA 1.666 59.868 58.200 0.003 0.000 1.005 11 S CB -0.786 62.406 63.200 -0.013 0.000 0.867 11 S HN 0.655 nan 8.310 nan 0.000 0.449 12 N N 0.692 119.328 118.700 -0.108 0.000 2.084 12 N HA -0.023 4.717 4.740 0.001 0.000 0.190 12 N C 1.376 176.779 175.510 -0.179 0.000 1.030 12 N CA 1.367 54.294 53.050 -0.205 0.000 0.849 12 N CB -0.739 37.515 38.487 -0.389 0.000 1.012 12 N HN 0.416 nan 8.380 nan 0.000 0.423 13 F N 0.752 120.702 119.950 -0.000 0.000 2.186 13 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 13 F C 2.499 178.299 175.800 -0.000 0.000 1.090 13 F CA 0.921 58.921 58.000 -0.000 0.000 1.307 13 F CB -1.053 37.947 39.000 -0.000 0.000 1.019 13 F HN 0.070 nan 8.300 nan 0.000 0.489 14 G N -0.369 108.527 108.800 0.160 0.000 2.418 14 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 14 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 14 G C 1.923 176.858 174.900 0.059 0.000 1.158 14 G CA 0.920 46.075 45.100 0.091 0.000 0.771 14 G HN 0.449 nan 8.290 nan 0.000 0.545 15 A N 0.667 123.508 122.820 0.034 0.000 1.898 15 A HA 0.079 4.400 4.320 0.001 0.000 0.216 15 A C 2.404 180.002 177.584 0.025 0.000 1.181 15 A CA 1.246 53.292 52.037 0.015 0.000 0.620 15 A CB -0.348 18.647 19.000 -0.009 0.000 0.819 15 A HN 0.370 nan 8.150 nan 0.000 0.442 16 I N -0.626 119.967 120.570 0.038 0.000 2.226 16 I HA -0.234 3.936 4.170 0.001 0.000 0.245 16 I C 2.854 179.009 176.117 0.063 0.000 1.100 16 I CA 1.560 62.893 61.300 0.055 0.000 1.374 16 I CB -0.215 37.841 38.000 0.093 0.000 1.057 16 I HN 0.417 nan 8.210 nan 0.000 0.413 17 S N -0.311 115.435 115.700 0.078 0.000 2.368 17 S HA -0.228 4.242 4.470 0.001 0.000 0.225 17 S C 2.277 176.899 174.600 0.037 0.000 1.030 17 S CA 2.015 60.249 58.200 0.057 0.000 0.999 17 S CB -0.306 62.929 63.200 0.058 0.000 0.844 17 S HN 0.445 nan 8.310 nan 0.000 0.459 18 S N 0.005 115.725 115.700 0.033 0.000 2.356 18 S HA -0.076 4.394 4.470 0.001 0.000 0.223 18 S C 1.830 176.441 174.600 0.018 0.000 1.032 18 S CA 1.598 59.811 58.200 0.022 0.000 1.005 18 S CB -0.569 62.642 63.200 0.019 0.000 0.867 18 S HN 0.423 nan 8.310 nan 0.000 0.449 19 V N 2.114 122.039 119.914 0.019 0.000 2.358 19 V HA -0.125 3.995 4.120 0.001 0.000 0.246 19 V C 2.383 178.487 176.094 0.016 0.000 1.047 19 V CA 1.717 64.026 62.300 0.015 0.000 1.035 19 V CB -0.706 31.125 31.823 0.013 0.000 0.658 19 V HN 0.456 nan 8.190 nan 0.000 0.452 20 L N 0.024 121.260 121.223 0.022 0.000 2.012 20 L HA -0.241 4.100 4.340 0.001 0.000 0.210 20 L C 2.323 179.202 176.870 0.016 0.000 1.073 20 L CA 2.153 57.006 54.840 0.020 0.000 0.748 20 L CB -0.832 41.242 42.059 0.027 0.000 0.891 20 L HN 0.448 nan 8.230 nan 0.000 0.431 21 N N -0.327 118.382 118.700 0.016 0.000 2.104 21 N HA -0.248 4.493 4.740 0.001 0.000 0.190 21 N C 1.481 176.997 175.510 0.010 0.000 1.024 21 N CA 1.480 54.537 53.050 0.012 0.000 0.853 21 N CB -0.097 38.398 38.487 0.012 0.000 1.008 21 N HN 0.325 nan 8.380 nan 0.000 0.424 22 D N 0.901 121.307 120.400 0.010 0.000 2.117 22 D HA -0.067 4.573 4.640 0.001 0.000 0.197 22 D C 1.874 178.178 176.300 0.007 0.000 0.987 22 D CA 0.818 54.823 54.000 0.008 0.000 0.829 22 D CB 0.007 40.812 40.800 0.007 0.000 0.961 22 D HN 0.204 nan 8.370 nan 0.000 0.460 23 I N -0.081 120.494 120.570 0.008 0.000 2.226 23 I HA -0.239 3.931 4.170 0.001 0.000 0.245 23 I C 2.292 178.413 176.117 0.007 0.000 1.100 23 I CA 0.713 62.017 61.300 0.007 0.000 1.374 23 I CB -0.138 37.867 38.000 0.009 0.000 1.057 23 I HN 0.131 nan 8.210 nan 0.000 0.413 24 L N -0.486 120.742 121.223 0.007 0.000 2.093 24 L HA -0.184 4.157 4.340 0.001 0.000 0.208 24 L C 2.648 179.521 176.870 0.005 0.000 1.085 24 L CA 1.058 55.902 54.840 0.006 0.000 0.755 24 L CB -0.471 41.592 42.059 0.007 0.000 0.904 24 L HN 0.149 nan 8.230 nan 0.000 0.435 25 S N -0.423 115.280 115.700 0.005 0.000 2.356 25 S HA -0.158 4.313 4.470 0.001 0.000 0.223 25 S C 2.072 176.675 174.600 0.004 0.000 1.032 25 S CA 1.200 59.403 58.200 0.004 0.000 1.005 25 S CB -0.159 63.044 63.200 0.005 0.000 0.867 25 S HN 0.342 nan 8.310 nan 0.000 0.449 26 R N 0.288 120.791 120.500 0.004 0.000 2.081 26 R HA -0.017 4.324 4.340 0.001 0.000 0.235 26 R C 2.272 178.574 176.300 0.003 0.000 1.131 26 R CA 1.022 57.124 56.100 0.004 0.000 0.960 26 R CB -0.475 29.827 30.300 0.004 0.000 0.856 26 R HN 0.254 nan 8.270 nan 0.000 0.436 27 L N 1.402 122.628 121.223 0.004 0.000 2.056 27 L HA -0.151 4.189 4.340 0.001 0.000 0.207 27 L C 1.284 178.156 176.870 0.003 0.000 1.078 27 L CA 1.908 56.751 54.840 0.004 0.000 0.749 27 L CB -0.497 41.564 42.059 0.004 0.000 0.901 27 L HN 0.059 nan 8.230 nan 0.000 0.433 28 D N -0.169 120.233 120.400 0.003 0.000 2.116 28 D HA -0.205 4.435 4.640 0.001 0.000 0.193 28 D C 2.108 178.410 176.300 0.002 0.000 0.998 28 D CA 1.377 55.379 54.000 0.003 0.000 0.836 28 D CB -0.053 40.749 40.800 0.003 0.000 0.951 28 D HN 0.408 nan 8.370 nan 0.000 0.449 29 K N 0.435 120.837 120.400 0.002 0.000 2.025 29 K HA -0.051 4.269 4.320 0.001 0.000 0.207 29 K C 2.296 178.897 176.600 0.002 0.000 1.049 29 K CA 0.560 56.848 56.287 0.002 0.000 0.933 29 K CB -0.426 32.075 32.500 0.002 0.000 0.714 29 K HN 0.079 nan 8.250 nan 0.000 0.438 30 V N 2.140 122.056 119.914 0.002 0.000 2.407 30 V HA -0.215 3.906 4.120 0.001 0.000 0.248 30 V C 2.096 178.191 176.094 0.002 0.000 1.055 30 V CA 1.700 64.001 62.300 0.002 0.000 1.049 30 V CB -0.501 31.323 31.823 0.002 0.000 0.662 30 V HN 0.347 nan 8.190 nan 0.000 0.455 31 E N 0.253 120.454 120.200 0.002 0.000 2.110 31 E HA -0.194 4.156 4.350 0.001 0.000 0.193 31 E C 2.236 178.837 176.600 0.002 0.000 0.988 31 E CA 1.279 57.681 56.400 0.002 0.000 0.804 31 E CB -0.286 29.415 29.700 0.002 0.000 0.745 31 E HN 0.618 nan 8.360 nan 0.000 0.458 32 A N 0.818 123.639 122.820 0.002 0.000 2.119 32 A HA -0.144 4.176 4.320 0.001 0.000 0.217 32 A C 1.621 179.206 177.584 0.001 0.000 1.153 32 A CA 0.977 53.015 52.037 0.001 0.000 0.692 32 A CB -0.073 18.928 19.000 0.001 0.000 0.799 32 A HN 0.133 nan 8.150 nan 0.000 0.458 33 E N -0.299 119.902 120.200 0.001 0.000 2.460 33 E HA 0.115 4.465 4.350 0.001 0.000 0.200 33 E C 0.705 177.305 176.600 0.001 0.000 1.011 33 E CA 0.210 56.611 56.400 0.001 0.000 0.912 33 E CB 0.308 30.009 29.700 0.001 0.000 0.953 33 E HN 0.585 nan 8.360 nan 0.000 0.494 34 V N 0.000 119.915 119.914 0.001 0.000 2.409 34 V HA 0.000 4.121 4.120 0.001 0.000 0.244 34 V CA 0.000 62.301 62.300 0.001 0.000 1.235 34 V CB 0.000 31.824 31.823 0.001 0.000 1.184 34 V HN 0.000 nan 8.190 nan 0.000 0.556