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 2zp6_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.793 175.800 -0.011 0.000 0.967 1 F CA 0.000 57.992 58.000 -0.012 0.000 1.383 1 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 2 V N -0.525 119.479 119.914 0.150 0.000 3.441 2 V HA 0.527 4.646 4.120 -0.001 0.000 0.300 2 V C 0.007 176.145 176.094 0.073 0.000 1.062 2 V CA -0.743 61.607 62.300 0.083 0.000 1.064 2 V CB 1.247 33.102 31.823 0.053 0.000 1.197 2 V HN 0.761 nan 8.190 nan 0.000 0.451 3 N N 1.105 119.833 118.700 0.047 0.000 2.424 3 N HA 0.382 5.121 4.740 -0.001 0.000 0.271 3 N C -1.112 174.417 175.510 0.031 0.000 0.985 3 N CA -0.577 52.490 53.050 0.028 0.000 0.921 3 N CB 1.171 39.671 38.487 0.021 0.000 1.149 3 N HN 0.671 nan 8.380 nan 0.000 0.492 4 Q N 1.435 121.242 119.800 0.011 0.000 2.365 4 Q HA 0.257 4.596 4.340 -0.001 0.000 0.269 4 Q C -0.830 175.174 176.000 0.007 0.000 1.061 4 Q CA -0.492 55.328 55.803 0.028 0.000 0.816 4 Q CB 2.285 31.031 28.738 0.015 0.000 1.325 4 Q HN 0.529 nan 8.270 nan 0.000 0.446 5 H N 2.599 121.664 119.070 -0.009 0.000 2.782 5 H HA 0.296 4.851 4.556 -0.001 0.000 0.285 5 H C -0.551 174.775 175.328 -0.003 0.000 1.093 5 H CA 0.045 56.091 56.048 -0.004 0.000 1.410 5 H CB 0.541 30.300 29.762 -0.005 0.000 1.439 5 H HN 0.299 nan 8.280 nan 0.000 0.469 6 L N 5.220 126.473 121.223 0.051 0.000 2.353 6 L HA 0.272 4.612 4.340 -0.001 0.000 0.270 6 L C -0.617 176.303 176.870 0.084 0.000 1.003 6 L CA -0.382 54.493 54.840 0.058 0.000 0.862 6 L CB 0.924 42.990 42.059 0.012 0.000 1.221 6 L HN 0.561 nan 8.230 nan 0.000 0.430 7 C N 1.879 121.260 119.300 0.135 0.000 2.614 7 C HA 0.907 5.366 4.460 -0.001 0.000 0.320 7 C C 1.166 176.227 174.990 0.119 0.000 1.200 7 C CA 0.013 59.110 59.018 0.132 0.000 1.700 7 C CB 1.014 28.838 27.740 0.140 0.000 2.275 7 C HN 1.069 nan 8.230 nan 0.000 0.492 8 G N 2.548 111.385 108.800 0.062 0.000 2.550 8 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.277 8 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.277 8 G C 1.047 175.856 174.900 -0.152 0.000 1.190 8 G CA 0.651 45.736 45.100 -0.025 0.000 0.971 8 G HN 1.409 nan 8.290 nan 0.000 0.559 9 S N -0.219 115.325 115.700 -0.260 0.000 2.481 9 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 9 S C 1.688 176.117 174.600 -0.285 0.000 0.996 9 S CA 1.717 59.733 58.200 -0.306 0.000 0.942 9 S CB -0.382 62.639 63.200 -0.298 0.000 0.768 9 S HN 0.697 nan 8.310 nan 0.000 0.520 10 H N 1.206 120.232 119.070 -0.074 0.000 2.353 10 H HA 0.043 4.599 4.556 -0.000 0.000 0.300 10 H C 2.197 177.474 175.328 -0.085 0.000 1.090 10 H CA 1.365 57.378 56.048 -0.059 0.000 1.327 10 H CB -0.637 29.109 29.762 -0.027 0.000 1.383 10 H HN 0.331 nan 8.280 nan 0.000 0.508 11 L N 1.637 122.861 121.223 0.002 0.000 1.989 11 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 11 L C 2.704 179.450 176.870 -0.207 0.000 1.071 11 L CA 1.714 56.508 54.840 -0.076 0.000 0.749 11 L CB -1.117 40.921 42.059 -0.035 0.000 0.890 11 L HN 0.191 nan 8.230 nan 0.000 0.431 12 V N -2.354 117.368 119.914 -0.320 0.000 2.332 12 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 12 V C 2.305 178.265 176.094 -0.224 0.000 1.055 12 V CA 1.857 63.941 62.300 -0.361 0.000 1.038 12 V CB -1.130 30.502 31.823 -0.318 0.000 0.651 12 V HN 0.556 nan 8.190 nan 0.000 0.450 13 E N 1.448 121.578 120.200 -0.117 0.000 2.070 13 E HA -0.254 4.095 4.350 -0.001 0.000 0.197 13 E C 2.463 179.065 176.600 0.002 0.000 1.004 13 E CA 1.845 58.237 56.400 -0.014 0.000 0.805 13 E CB -0.603 29.105 29.700 0.014 0.000 0.744 13 E HN 0.752 nan 8.360 nan 0.000 0.451 14 A N 1.647 124.427 122.820 -0.067 0.000 1.865 14 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 14 A C 2.390 179.859 177.584 -0.192 0.000 1.191 14 A CA 1.236 53.215 52.037 -0.096 0.000 0.623 14 A CB -0.869 18.074 19.000 -0.094 0.000 0.826 14 A HN 0.143 nan 8.150 nan 0.000 0.444 15 L N -2.018 118.989 121.223 -0.359 0.000 1.971 15 L HA -0.272 4.067 4.340 -0.001 0.000 0.215 15 L C 2.631 179.183 176.870 -0.530 0.000 1.072 15 L CA 2.333 56.787 54.840 -0.643 0.000 0.758 15 L CB -0.797 40.487 42.059 -1.292 0.000 0.889 15 L HN 0.644 nan 8.230 nan 0.000 0.433 16 Y N 0.067 120.062 120.300 -0.508 0.000 2.114 16 Y HA -0.341 4.208 4.550 -0.001 0.000 0.282 16 Y C 2.358 178.253 175.900 -0.009 0.000 1.165 16 Y CA 1.799 59.892 58.100 -0.011 0.000 1.148 16 Y CB -0.314 38.219 38.460 0.122 0.000 0.972 16 Y HN 0.031 nan 8.280 nan 0.000 0.504 17 L N -0.384 120.758 121.223 -0.136 0.000 1.994 17 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 17 L C 2.489 179.230 176.870 -0.215 0.000 1.071 17 L CA 1.769 56.492 54.840 -0.195 0.000 0.745 17 L CB -1.221 40.819 42.059 -0.030 0.000 0.892 17 L HN 0.231 nan 8.230 nan 0.000 0.431 18 V N -1.576 118.229 119.914 -0.183 0.000 2.343 18 V HA -0.345 3.775 4.120 -0.001 0.000 0.247 18 V C 2.542 178.544 176.094 -0.153 0.000 1.051 18 V CA 1.891 64.085 62.300 -0.177 0.000 1.036 18 V CB -0.599 31.110 31.823 -0.191 0.000 0.654 18 V HN 0.575 nan 8.190 nan 0.000 0.451 19 C N -1.208 118.008 119.300 -0.140 0.000 2.538 19 C HA 0.453 4.913 4.460 -0.001 0.000 0.281 19 C C 2.089 177.044 174.990 -0.059 0.000 1.320 19 C CA 0.464 59.452 59.018 -0.050 0.000 1.714 19 C CB -0.730 27.057 27.740 0.078 0.000 2.095 19 C HN 0.846 nan 8.230 nan 0.000 0.497 20 G N 1.547 110.260 108.800 -0.145 0.000 2.543 20 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.286 20 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.286 20 G C 0.859 175.728 174.900 -0.051 0.000 1.153 20 G CA 0.620 45.604 45.100 -0.194 0.000 0.968 20 G HN 0.582 nan 8.290 nan 0.000 0.544 21 E N 1.519 121.702 120.200 -0.028 0.000 2.358 21 E HA -0.007 4.342 4.350 -0.001 0.000 0.195 21 E C 2.305 178.919 176.600 0.022 0.000 1.010 21 E CA 1.003 57.407 56.400 0.007 0.000 0.856 21 E CB -0.124 29.578 29.700 0.003 0.000 0.795 21 E HN 0.705 nan 8.360 nan 0.000 0.504 22 R N 1.296 121.812 120.500 0.028 0.000 2.152 22 R HA 0.048 4.388 4.340 -0.001 0.000 0.232 22 R C 1.384 177.724 176.300 0.066 0.000 1.117 22 R CA 0.626 56.754 56.100 0.046 0.000 0.981 22 R CB -0.652 29.681 30.300 0.056 0.000 0.870 22 R HN 0.275 nan 8.270 nan 0.000 0.451 23 G N 0.936 109.786 108.800 0.083 0.000 2.752 23 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.234 23 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.234 23 G C -0.189 174.832 174.900 0.201 0.000 1.367 23 G CA 0.076 45.226 45.100 0.083 0.000 0.879 23 G HN 0.417 nan 8.290 nan 0.000 0.563 24 F N -2.860 117.153 119.950 0.105 0.000 2.923 24 F HA 0.841 5.368 4.527 -0.000 0.000 0.323 24 F C -0.716 175.214 175.800 0.217 0.000 1.189 24 F CA -1.516 56.549 58.000 0.109 0.000 0.930 24 F CB 1.133 40.129 39.000 -0.007 0.000 1.414 24 F HN 1.218 nan 8.300 nan 0.000 0.496 25 F N 0.549 120.754 119.950 0.425 0.000 2.547 25 F HA 0.646 5.173 4.527 -0.001 0.000 0.316 25 F C -2.042 174.022 175.800 0.439 0.000 1.121 25 F CA -1.569 56.602 58.000 0.285 0.000 0.911 25 F CB 1.230 40.306 39.000 0.127 0.000 1.179 25 F HN 0.667 nan 8.300 nan 0.000 0.443 26 Y N 3.717 124.217 120.300 0.334 0.000 2.478 26 Y HA 0.554 5.104 4.550 -0.001 0.000 0.329 26 Y C -0.547 175.467 175.900 0.191 0.000 0.967 26 Y CA -1.038 57.188 58.100 0.210 0.000 1.255 26 Y CB 1.165 39.773 38.460 0.246 0.000 1.103 26 Y HN 0.819 nan 8.280 nan 0.000 0.497 27 T N 4.689 119.161 114.554 -0.138 0.000 2.977 27 T HA 0.355 4.704 4.350 -0.001 0.000 0.346 27 T C -2.297 172.216 174.700 -0.311 0.000 1.140 27 T CA -1.840 60.168 62.100 -0.154 0.000 1.040 27 T CB 1.307 70.225 68.868 0.083 0.000 1.046 27 T HN 0.468 nan 8.240 nan 0.000 0.494 28 P HA 0.265 nan 4.420 nan 0.000 0.253 28 P C 0.869 178.088 177.300 -0.135 0.000 1.260 28 P CA 0.014 62.922 63.100 -0.321 0.000 0.800 28 P CB 0.392 31.893 31.700 -0.332 0.000 1.162 29 K N -0.163 120.180 120.400 -0.096 0.000 2.141 29 K HA 0.228 4.548 4.320 -0.001 0.000 0.202 29 K C 1.362 177.944 176.600 -0.030 0.000 1.045 29 K CA 0.257 56.517 56.287 -0.046 0.000 0.971 29 K CB -0.292 32.191 32.500 -0.030 0.000 0.795 29 K HN 0.059 nan 8.250 nan 0.000 0.459 30 A N 0.000 122.807 122.820 -0.021 0.000 2.254 30 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 30 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 30 A CB 0.000 19.016 19.000 0.026 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486