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 2r34_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.811 175.800 0.019 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 V N 2.351 122.230 119.914 -0.058 0.000 2.488 2 V HA 0.429 4.583 4.120 0.057 0.000 0.277 2 V C -0.106 175.803 176.094 -0.308 0.000 1.046 2 V CA -0.432 61.756 62.300 -0.186 0.000 0.986 2 V CB 0.561 32.364 31.823 -0.034 0.000 0.989 2 V HN 0.795 nan 8.190 nan 0.000 0.475 3 N N 4.208 122.602 118.700 -0.510 0.000 2.420 3 N HA 0.232 5.006 4.740 0.057 0.000 0.249 3 N C 0.548 176.057 175.510 -0.001 0.000 1.033 3 N CA 0.104 52.984 53.050 -0.283 0.000 0.944 3 N CB 1.691 39.952 38.487 -0.376 0.000 1.113 3 N HN 0.812 nan 8.380 nan 0.000 0.502 4 Q N 1.448 121.330 119.800 0.136 0.000 2.402 4 Q HA -0.076 4.298 4.340 0.057 0.000 0.206 4 Q C 0.820 176.926 176.000 0.177 0.000 0.919 4 Q CA 0.386 56.272 55.803 0.138 0.000 0.923 4 Q CB 0.226 29.057 28.738 0.155 0.000 1.048 4 Q HN 0.710 nan 8.270 nan 0.000 0.515 5 H N 0.728 119.868 119.070 0.118 0.000 2.403 5 H HA 0.027 4.615 4.556 0.054 0.000 0.298 5 H C 1.715 177.094 175.328 0.085 0.000 1.059 5 H CA 1.179 57.294 56.048 0.112 0.000 1.363 5 H CB 0.111 29.942 29.762 0.114 0.000 1.410 5 H HN 0.081 nan 8.280 nan 0.000 0.528 6 L N -0.876 120.351 121.223 0.006 0.000 2.156 6 L HA -0.102 4.272 4.340 0.057 0.000 0.208 6 L C 2.758 179.656 176.870 0.046 0.000 1.095 6 L CA 0.803 55.629 54.840 -0.023 0.000 0.770 6 L CB -0.468 41.615 42.059 0.040 0.000 0.914 6 L HN 0.458 nan 8.230 nan 0.000 0.439 7 C N 0.495 119.819 119.300 0.039 0.000 2.466 7 C HA 0.005 4.499 4.460 0.057 0.000 0.278 7 C C 2.905 177.930 174.990 0.058 0.000 1.288 7 C CA 0.821 59.873 59.018 0.056 0.000 1.722 7 C CB -1.131 26.626 27.740 0.029 0.000 2.017 7 C HN 0.629 nan 8.230 nan 0.000 0.488 8 G N -0.606 108.215 108.800 0.034 0.000 2.462 8 G HA2 -0.208 3.786 3.960 0.057 0.000 0.220 8 G HA3 -0.208 3.786 3.960 0.057 0.000 0.220 8 G C 1.943 176.736 174.900 -0.177 0.000 1.121 8 G CA 1.215 46.318 45.100 0.004 0.000 0.758 8 G HN 0.563 nan 8.290 nan 0.000 0.559 9 S N -0.573 115.020 115.700 -0.178 0.000 2.383 9 S HA -0.096 4.409 4.470 0.057 0.000 0.227 9 S C 2.115 176.556 174.600 -0.265 0.000 1.026 9 S CA 0.905 58.955 58.200 -0.251 0.000 0.981 9 S CB -0.357 62.671 63.200 -0.286 0.000 0.818 9 S HN 0.592 nan 8.310 nan 0.000 0.472 10 H N 0.471 119.466 119.070 -0.125 0.000 2.428 10 H HA 0.101 4.692 4.556 0.059 0.000 0.296 10 H C 2.049 177.312 175.328 -0.109 0.000 1.062 10 H CA 1.157 57.147 56.048 -0.098 0.000 1.350 10 H CB -0.082 29.636 29.762 -0.073 0.000 1.403 10 H HN 0.369 nan 8.280 nan 0.000 0.533 11 L N 0.644 121.847 121.223 -0.033 0.000 2.095 11 L HA -0.099 4.276 4.340 0.057 0.000 0.204 11 L C 2.834 179.578 176.870 -0.211 0.000 1.080 11 L CA 0.770 55.559 54.840 -0.085 0.000 0.759 11 L CB -0.408 41.619 42.059 -0.053 0.000 0.914 11 L HN 0.125 nan 8.230 nan 0.000 0.439 12 V N -2.320 117.407 119.914 -0.313 0.000 2.407 12 V HA -0.231 3.924 4.120 0.057 0.000 0.248 12 V C 2.012 178.034 176.094 -0.120 0.000 1.055 12 V CA 1.615 63.730 62.300 -0.308 0.000 1.049 12 V CB -0.757 30.870 31.823 -0.327 0.000 0.662 12 V HN 0.454 nan 8.190 nan 0.000 0.455 13 E N 1.180 121.321 120.200 -0.099 0.000 2.110 13 E HA -0.129 4.256 4.350 0.057 0.000 0.193 13 E C 2.377 179.009 176.600 0.053 0.000 0.988 13 E CA 1.426 57.822 56.400 -0.008 0.000 0.804 13 E CB -0.355 29.306 29.700 -0.066 0.000 0.745 13 E HN 0.765 nan 8.360 nan 0.000 0.458 14 A N 1.184 123.984 122.820 -0.032 0.000 1.872 14 A HA -0.104 4.251 4.320 0.057 0.000 0.214 14 A C 2.200 179.713 177.584 -0.118 0.000 1.187 14 A CA 0.762 52.772 52.037 -0.045 0.000 0.614 14 A CB -0.623 18.349 19.000 -0.047 0.000 0.826 14 A HN 0.105 nan 8.150 nan 0.000 0.442 15 L N -1.607 119.455 121.223 -0.268 0.000 2.043 15 L HA -0.256 4.118 4.340 0.057 0.000 0.212 15 L C 2.602 179.286 176.870 -0.310 0.000 1.075 15 L CA 2.065 56.600 54.840 -0.508 0.000 0.752 15 L CB -0.783 40.581 42.059 -1.159 0.000 0.891 15 L HN 0.642 nan 8.230 nan 0.000 0.432 16 Y N 0.945 121.153 120.300 -0.153 0.000 2.053 16 Y HA -0.317 4.267 4.550 0.056 0.000 0.277 16 Y C 2.348 178.291 175.900 0.073 0.000 1.159 16 Y CA 1.814 60.019 58.100 0.175 0.000 1.125 16 Y CB -0.463 38.081 38.460 0.139 0.000 0.969 16 Y HN -0.016 nan 8.280 nan 0.000 0.492 17 L N -0.912 120.158 121.223 -0.254 0.000 2.013 17 L HA -0.272 4.102 4.340 0.057 0.000 0.212 17 L C 2.378 179.140 176.870 -0.180 0.000 1.073 17 L CA 1.647 56.343 54.840 -0.240 0.000 0.753 17 L CB -1.015 41.014 42.059 -0.051 0.000 0.890 17 L HN 0.190 nan 8.230 nan 0.000 0.432 18 V N -1.249 118.591 119.914 -0.123 0.000 2.407 18 V HA -0.203 3.952 4.120 0.057 0.000 0.245 18 V C 2.454 178.508 176.094 -0.067 0.000 1.041 18 V CA 1.563 63.811 62.300 -0.086 0.000 1.040 18 V CB -0.034 31.744 31.823 -0.076 0.000 0.671 18 V HN 0.556 nan 8.190 nan 0.000 0.455 19 C N -0.330 118.941 119.300 -0.049 0.000 2.475 19 C HA 0.392 4.887 4.460 0.057 0.000 0.279 19 C C 2.061 177.046 174.990 -0.008 0.000 1.322 19 C CA 0.124 59.159 59.018 0.027 0.000 1.734 19 C CB -1.244 26.600 27.740 0.174 0.000 2.005 19 C HN 0.782 nan 8.230 nan 0.000 0.495 20 G N 0.960 109.707 108.800 -0.088 0.000 2.583 20 G HA2 -0.369 3.625 3.960 0.057 0.000 0.292 20 G HA3 -0.369 3.625 3.960 0.057 0.000 0.292 20 G C 0.797 175.668 174.900 -0.047 0.000 1.203 20 G CA 0.772 45.794 45.100 -0.130 0.000 0.987 20 G HN 0.294 nan 8.290 nan 0.000 0.554 21 E N 0.473 120.655 120.200 -0.030 0.000 2.153 21 E HA -0.076 4.309 4.350 0.057 0.000 0.194 21 E C 2.801 179.406 176.600 0.009 0.000 0.988 21 E CA 1.848 58.242 56.400 -0.009 0.000 0.811 21 E CB -0.291 29.405 29.700 -0.007 0.000 0.746 21 E HN 0.577 nan 8.360 nan 0.000 0.466 22 R N -0.516 119.998 120.500 0.023 0.000 2.119 22 R HA -0.014 4.360 4.340 0.057 0.000 0.246 22 R C 1.710 178.047 176.300 0.061 0.000 1.146 22 R CA 1.019 57.148 56.100 0.049 0.000 0.962 22 R CB -0.598 29.740 30.300 0.064 0.000 0.863 22 R HN 0.402 nan 8.270 nan 0.000 0.442 23 G N -0.097 108.750 108.800 0.079 0.000 2.750 23 G HA2 -0.191 3.803 3.960 0.057 0.000 0.228 23 G HA3 -0.191 3.803 3.960 0.057 0.000 0.228 23 G C -0.372 174.634 174.900 0.177 0.000 1.367 23 G CA -0.124 44.992 45.100 0.028 0.000 0.871 23 G HN 0.422 nan 8.290 nan 0.000 0.560 24 F N -3.713 116.235 119.950 -0.003 0.000 2.719 24 F HA 0.748 5.310 4.527 0.058 0.000 0.309 24 F C -1.185 174.615 175.800 -0.001 0.000 1.138 24 F CA -2.110 55.946 58.000 0.093 0.000 0.943 24 F CB 0.709 39.775 39.000 0.110 0.000 1.304 24 F HN 0.531 nan 8.300 nan 0.000 0.445 25 F N 2.297 122.405 119.950 0.263 0.000 2.420 25 F HA 0.524 5.085 4.527 0.056 0.000 0.342 25 F C -0.739 175.277 175.800 0.361 0.000 1.113 25 F CA -0.835 57.282 58.000 0.195 0.000 1.059 25 F CB 1.435 40.500 39.000 0.108 0.000 1.128 25 F HN 0.590 nan 8.300 nan 0.000 0.475 26 Y N 2.356 122.853 120.300 0.327 0.000 2.393 26 Y HA 0.628 5.211 4.550 0.055 0.000 0.341 26 Y C -0.523 175.495 175.900 0.196 0.000 0.988 26 Y CA -0.961 57.307 58.100 0.280 0.000 1.078 26 Y CB 1.722 40.354 38.460 0.287 0.000 1.203 26 Y HN 0.614 nan 8.280 nan 0.000 0.453 27 T N 4.598 118.815 114.554 -0.562 0.000 3.031 27 T HA 0.341 4.725 4.350 0.057 0.000 0.305 27 T C -2.923 171.400 174.700 -0.628 0.000 0.985 27 T CA -1.824 60.021 62.100 -0.425 0.000 1.008 27 T CB 1.532 70.317 68.868 -0.138 0.000 1.005 27 T HN 0.503 nan 8.240 nan 0.000 0.444 28 P HA 0.445 nan 4.420 nan 0.000 0.225 28 P C -0.159 177.086 177.300 -0.092 0.000 1.768 28 P CA 0.132 63.102 63.100 -0.217 0.000 0.943 28 P CB -0.645 31.091 31.700 0.059 0.000 1.936 29 K N 0.000 120.328 120.400 -0.120 0.000 0.000 29 K HA 0.000 4.354 4.320 0.057 0.000 0.000 29 K CA 0.000 56.250 56.287 -0.061 0.000 0.000 29 K CB 0.000 32.470 32.500 -0.050 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000