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 2r35_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 0.000 175.788 175.800 -0.020 0.000 0.967 1 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 1 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 2 V N 4.672 124.180 119.914 -0.677 0.000 2.390 2 V HA 0.258 4.381 4.120 0.004 0.000 0.260 2 V C -0.333 175.674 176.094 -0.145 0.000 1.043 2 V CA 0.146 62.215 62.300 -0.386 0.000 1.047 2 V CB -0.124 31.429 31.823 -0.451 0.000 1.066 2 V HN 0.653 nan 8.190 nan 0.000 0.481 3 N N 5.608 124.286 118.700 -0.038 0.000 3.131 3 N HA 0.325 5.067 4.740 0.004 0.000 0.312 3 N C 0.270 175.750 175.510 -0.050 0.000 1.433 3 N CA 0.012 53.066 53.050 0.005 0.000 1.141 3 N CB 0.578 39.081 38.487 0.028 0.000 1.431 3 N HN 0.895 nan 8.380 nan 0.000 0.523 4 Q N -0.476 119.277 119.800 -0.079 0.000 1.915 4 Q HA 0.305 4.647 4.340 0.004 0.000 0.153 4 Q C -0.602 175.242 176.000 -0.259 0.000 0.480 4 Q CA -0.194 55.533 55.803 -0.125 0.000 0.723 4 Q CB 1.063 29.785 28.738 -0.026 0.000 0.940 4 Q HN 0.336 nan 8.270 nan 0.000 0.357 5 H N -0.976 118.083 119.070 -0.019 0.000 3.012 5 H HA 0.533 5.092 4.556 0.004 0.000 0.367 5 H C -1.639 173.677 175.328 -0.019 0.000 1.211 5 H CA -0.408 55.635 56.048 -0.009 0.000 1.139 5 H CB 1.933 31.687 29.762 -0.013 0.000 1.838 5 H HN 0.144 nan 8.280 nan 0.000 0.550 6 L N 2.455 123.785 121.223 0.178 0.000 2.491 6 L HA 0.236 4.578 4.340 0.004 0.000 0.260 6 L C -1.306 175.641 176.870 0.128 0.000 1.200 6 L CA 0.055 54.959 54.840 0.108 0.000 0.882 6 L CB 0.224 42.338 42.059 0.091 0.000 1.058 6 L HN 0.526 nan 8.230 nan 0.000 0.487 7 C N 0.680 120.050 119.300 0.118 0.000 2.562 7 C HA 0.972 5.434 4.460 0.004 0.000 0.332 7 C C 1.237 176.313 174.990 0.142 0.000 1.201 7 C CA 0.226 59.314 59.018 0.118 0.000 1.803 7 C CB 0.923 28.708 27.740 0.075 0.000 2.328 7 C HN 1.039 nan 8.230 nan 0.000 0.500 8 G N 2.155 111.022 108.800 0.111 0.000 2.509 8 G HA2 -0.274 3.689 3.960 0.004 0.000 0.256 8 G HA3 -0.274 3.689 3.960 0.004 0.000 0.256 8 G C 0.998 175.897 174.900 -0.002 0.000 1.152 8 G CA 0.775 45.920 45.100 0.074 0.000 0.951 8 G HN 1.431 nan 8.290 nan 0.000 0.559 9 S N -0.458 115.184 115.700 -0.097 0.000 2.470 9 S HA 0.053 4.526 4.470 0.004 0.000 0.225 9 S C 1.660 176.119 174.600 -0.235 0.000 1.006 9 S CA 1.474 59.548 58.200 -0.211 0.000 0.934 9 S CB -0.368 62.671 63.200 -0.268 0.000 0.778 9 S HN 0.723 nan 8.310 nan 0.000 0.517 10 H N 0.850 119.890 119.070 -0.051 0.000 2.456 10 H HA 0.084 4.643 4.556 0.004 0.000 0.296 10 H C 2.049 177.347 175.328 -0.051 0.000 1.079 10 H CA 1.269 57.289 56.048 -0.047 0.000 1.322 10 H CB -0.208 29.537 29.762 -0.029 0.000 1.388 10 H HN 0.349 nan 8.280 nan 0.000 0.538 11 L N 0.748 122.007 121.223 0.060 0.000 2.093 11 L HA -0.097 4.246 4.340 0.004 0.000 0.208 11 L C 2.259 179.065 176.870 -0.106 0.000 1.085 11 L CA 0.979 55.835 54.840 0.027 0.000 0.755 11 L CB -0.383 41.736 42.059 0.100 0.000 0.904 11 L HN -0.063 nan 8.230 nan 0.000 0.435 12 V N -0.600 119.183 119.914 -0.220 0.000 2.488 12 V HA -0.198 3.924 4.120 0.004 0.000 0.246 12 V C 2.499 178.387 176.094 -0.344 0.000 1.046 12 V CA 1.663 63.736 62.300 -0.377 0.000 1.053 12 V CB -0.531 31.075 31.823 -0.361 0.000 0.679 12 V HN 0.532 nan 8.190 nan 0.000 0.458 13 E N 0.483 120.570 120.200 -0.189 0.000 2.110 13 E HA -0.212 4.141 4.350 0.004 0.000 0.193 13 E C 2.221 178.791 176.600 -0.049 0.000 0.988 13 E CA 1.310 57.646 56.400 -0.107 0.000 0.804 13 E CB -0.129 29.521 29.700 -0.083 0.000 0.745 13 E HN 0.573 nan 8.360 nan 0.000 0.458 14 A N 0.693 123.482 122.820 -0.051 0.000 1.969 14 A HA -0.082 4.241 4.320 0.004 0.000 0.218 14 A C 2.084 179.626 177.584 -0.070 0.000 1.169 14 A CA 0.660 52.707 52.037 0.016 0.000 0.635 14 A CB -0.413 18.641 19.000 0.091 0.000 0.810 14 A HN 0.271 nan 8.150 nan 0.000 0.445 15 L N -2.125 118.920 121.223 -0.297 0.000 2.362 15 L HA -0.128 4.214 4.340 0.004 0.000 0.219 15 L C 2.323 178.935 176.870 -0.430 0.000 1.134 15 L CA 0.930 55.456 54.840 -0.524 0.000 0.807 15 L CB -0.351 41.061 42.059 -1.079 0.000 0.927 15 L HN 0.595 nan 8.230 nan 0.000 0.447 16 Y N -0.623 119.454 120.300 -0.372 0.000 2.475 16 Y HA -0.129 4.422 4.550 0.002 0.000 0.289 16 Y C 2.038 177.940 175.900 0.003 0.000 1.121 16 Y CA 0.880 58.957 58.100 -0.039 0.000 1.257 16 Y CB 0.362 38.839 38.460 0.029 0.000 1.026 16 Y HN 0.051 nan 8.280 nan 0.000 0.555 17 L N -1.435 119.807 121.223 0.032 0.000 2.121 17 L HA -0.013 4.330 4.340 0.004 0.000 0.200 17 L C 2.238 179.085 176.870 -0.039 0.000 1.077 17 L CA 1.211 56.058 54.840 0.012 0.000 0.766 17 L CB -0.894 41.224 42.059 0.097 0.000 0.931 17 L HN -0.001 nan 8.230 nan 0.000 0.452 18 V N -0.709 119.181 119.914 -0.039 0.000 2.287 18 V HA -0.383 3.739 4.120 0.004 0.000 0.248 18 V C 2.505 178.543 176.094 -0.092 0.000 1.053 18 V CA 2.043 64.287 62.300 -0.093 0.000 1.027 18 V CB -0.757 30.977 31.823 -0.148 0.000 0.646 18 V HN 0.617 nan 8.190 nan 0.000 0.447 19 C N -0.848 118.406 119.300 -0.076 0.000 2.762 19 C HA 0.349 4.811 4.460 0.004 0.000 0.288 19 C C 2.425 177.371 174.990 -0.074 0.000 1.272 19 C CA 0.629 59.621 59.018 -0.044 0.000 1.729 19 C CB -1.241 26.523 27.740 0.040 0.000 2.135 19 C HN 0.852 nan 8.230 nan 0.000 0.482 20 G N 0.522 109.242 108.800 -0.133 0.000 3.879 20 G HA2 -0.360 3.602 3.960 0.004 0.000 0.318 20 G HA3 -0.360 3.602 3.960 0.004 0.000 0.318 20 G C 0.638 175.444 174.900 -0.156 0.000 1.344 20 G CA 0.685 45.646 45.100 -0.233 0.000 1.024 20 G HN 0.598 nan 8.290 nan 0.000 0.681 21 E N 1.284 121.430 120.200 -0.091 0.000 2.511 21 E HA 0.156 4.508 4.350 0.004 0.000 0.196 21 E C 2.439 179.024 176.600 -0.026 0.000 1.066 21 E CA 0.442 56.809 56.400 -0.055 0.000 0.871 21 E CB 0.089 29.766 29.700 -0.038 0.000 0.863 21 E HN 0.569 nan 8.360 nan 0.000 0.520 22 R N -0.421 120.070 120.500 -0.015 0.000 2.225 22 R HA 0.224 4.566 4.340 0.004 0.000 0.194 22 R C 0.809 177.132 176.300 0.037 0.000 0.949 22 R CA 0.443 56.552 56.100 0.016 0.000 1.088 22 R CB 0.837 31.151 30.300 0.024 0.000 1.106 22 R HN 0.116 nan 8.270 nan 0.000 0.566 23 G N 1.375 110.209 108.800 0.057 0.000 2.712 23 G HA2 -0.167 3.796 3.960 0.004 0.000 0.683 23 G HA3 -0.167 3.796 3.960 0.004 0.000 0.683 23 G C -0.679 174.320 174.900 0.166 0.000 1.320 23 G CA -0.397 44.751 45.100 0.079 0.000 0.847 23 G HN 0.271 nan 8.290 nan 0.000 0.553 24 F N -1.426 118.547 119.950 0.039 0.000 2.601 24 F HA 0.826 5.354 4.527 0.003 0.000 0.309 24 F C -0.381 175.465 175.800 0.075 0.000 1.089 24 F CA -2.182 55.800 58.000 -0.030 0.000 0.940 24 F CB 1.317 40.279 39.000 -0.063 0.000 1.273 24 F HN 0.921 nan 8.300 nan 0.000 0.450 25 F N 1.618 121.708 119.950 0.233 0.000 2.436 25 F HA 0.679 5.208 4.527 0.004 0.000 0.340 25 F C -1.670 174.324 175.800 0.323 0.000 1.113 25 F CA -1.671 56.431 58.000 0.172 0.000 1.022 25 F CB 1.100 40.152 39.000 0.087 0.000 1.128 25 F HN 0.659 nan 8.300 nan 0.000 0.466 26 Y N 3.356 123.846 120.300 0.318 0.000 2.363 26 Y HA 0.508 5.061 4.550 0.005 0.000 0.325 26 Y C -0.758 175.262 175.900 0.199 0.000 0.984 26 Y CA -0.762 57.490 58.100 0.253 0.000 1.248 26 Y CB 1.455 40.085 38.460 0.283 0.000 1.116 26 Y HN 0.900 nan 8.280 nan 0.000 0.470 27 T N 4.615 119.091 114.554 -0.130 0.000 2.864 27 T HA 0.443 4.796 4.350 0.004 0.000 0.299 27 T C -2.289 172.248 174.700 -0.272 0.000 1.011 27 T CA -1.529 60.504 62.100 -0.111 0.000 0.975 27 T CB 1.632 70.522 68.868 0.036 0.000 0.962 27 T HN 0.549 nan 8.240 nan 0.000 0.448 28 P HA 0.263 nan 4.420 nan 0.000 0.264 28 P C 0.553 177.801 177.300 -0.088 0.000 1.259 28 P CA -0.123 62.840 63.100 -0.229 0.000 0.841 28 P CB -0.054 31.544 31.700 -0.170 0.000 1.232 29 K N 1.695 122.061 120.400 -0.056 0.000 2.466 29 K HA 0.137 4.460 4.320 0.004 0.000 0.278 29 K C 0.770 177.359 176.600 -0.019 0.000 1.048 29 K CA 0.692 56.965 56.287 -0.023 0.000 1.088 29 K CB -1.713 30.779 32.500 -0.014 0.000 0.884 29 K HN 0.322 nan 8.250 nan 0.000 0.478 30 T N 0.000 114.549 114.554 -0.009 0.000 3.816 30 T HA 0.000 4.352 4.350 0.004 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.868 68.868 0.000 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658