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 2rqh_1_A DATA FIRST_RESID 73 DATA SEQUENCE AKPFVPNVHA AEFVPSFLRG PA 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 73 A HA 0.000 4.328 4.320 0.013 0.000 0.244 73 A C 0.000 177.596 177.584 0.019 0.000 1.274 73 A CA 0.000 52.047 52.037 0.016 0.000 0.836 73 A CB 0.000 19.008 19.000 0.013 0.000 0.831 74 K N -0.275 120.142 120.400 0.029 0.000 4.326 74 K HA -0.083 4.270 4.320 0.055 0.000 0.299 74 K C -1.751 174.880 176.600 0.052 0.000 1.005 74 K CA 0.068 56.377 56.287 0.037 0.000 0.935 74 K CB -1.017 31.487 32.500 0.007 0.000 1.551 74 K HN 0.158 8.426 8.250 0.030 0.000 0.438 75 P HA 0.021 4.482 4.420 0.068 0.000 0.230 75 P C -0.584 176.820 177.300 0.172 0.000 1.158 75 P CA 0.585 63.742 63.100 0.095 0.000 0.769 75 P CB 0.221 31.969 31.700 0.080 0.000 0.807 76 F N -2.028 117.924 119.950 0.004 0.000 2.711 76 F HA 0.170 4.700 4.527 0.005 0.000 0.296 76 F C -0.801 175.004 175.800 0.008 0.000 1.096 76 F CA -1.493 56.510 58.000 0.005 0.000 1.280 76 F CB 1.117 40.119 39.000 0.003 0.000 1.060 76 F HN -0.730 7.629 8.300 0.215 0.070 0.608 77 V N 2.575 122.377 119.914 -0.186 0.000 5.898 77 V HA -0.259 3.755 4.120 -0.178 0.000 0.185 77 V C -2.054 173.693 176.094 -0.578 0.000 0.709 77 V CA -0.131 62.003 62.300 -0.277 0.000 0.601 77 V CB -0.282 31.451 31.823 -0.150 0.000 0.554 77 V HN -0.495 7.608 8.190 -0.005 0.084 0.405 78 P HA 0.118 3.884 4.420 -1.090 0.000 0.273 78 P C -1.439 175.691 177.300 -0.284 0.000 1.250 78 P CA -0.696 61.998 63.100 -0.676 0.000 0.793 78 P CB 0.941 32.451 31.700 -0.317 0.000 1.011 79 N N 0.949 119.550 118.700 -0.166 0.000 2.589 79 N HA 0.087 4.817 4.740 -0.017 0.000 0.232 79 N C 1.032 176.524 175.510 -0.030 0.000 1.015 79 N CA -1.264 51.763 53.050 -0.037 0.000 0.931 79 N CB -0.035 38.464 38.487 0.020 0.000 1.150 79 N HN 0.124 8.406 8.380 -0.164 0.000 0.512 80 V N 4.958 124.805 119.914 -0.112 0.000 2.568 80 V HA -0.329 3.730 4.120 -0.103 0.000 0.253 80 V C 0.047 176.020 176.094 -0.201 0.000 1.072 80 V CA 2.085 64.274 62.300 -0.185 0.000 1.084 80 V CB 0.206 31.860 31.823 -0.282 0.000 0.676 80 V HN 0.534 8.652 8.190 -0.119 0.000 0.469 81 H N -2.052 117.011 119.070 -0.012 0.000 2.563 81 H HA -0.058 4.497 4.556 -0.003 0.000 0.272 81 H C -0.223 175.107 175.328 0.004 0.000 1.005 81 H CA 0.400 56.445 56.048 -0.005 0.000 1.171 81 H CB -0.715 29.041 29.762 -0.010 0.000 1.351 81 H HN -0.705 7.663 8.280 -0.096 -0.145 0.602 82 A N 0.163 123.037 122.820 0.091 0.000 2.504 82 A HA -0.198 4.171 4.320 0.081 0.000 0.242 82 A C -0.660 176.964 177.584 0.068 0.000 1.100 82 A CA 0.567 52.649 52.037 0.075 0.000 0.786 82 A CB 0.436 19.475 19.000 0.065 0.000 1.050 82 A HN -0.228 7.743 8.150 0.057 0.213 0.512 83 A N -0.467 122.395 122.820 0.070 0.000 2.356 83 A HA 0.231 4.583 4.320 0.054 0.000 0.323 83 A C 0.096 177.729 177.584 0.082 0.000 1.119 83 A CA -0.658 51.416 52.037 0.063 0.000 0.790 83 A CB 1.590 20.620 19.000 0.052 0.000 1.273 83 A HN -0.070 8.124 8.150 0.074 0.000 0.452 84 E N 0.400 120.644 120.200 0.073 0.000 2.468 84 E HA -0.136 4.298 4.350 0.139 0.000 0.263 84 E C -0.309 176.372 176.600 0.134 0.000 1.192 84 E CA 0.408 56.869 56.400 0.101 0.000 1.016 84 E CB 0.578 30.307 29.700 0.049 0.000 0.980 84 E HN 0.237 8.628 8.360 0.051 0.000 0.467 85 F N -0.814 119.160 119.950 0.040 0.000 2.505 85 F HA 0.126 4.675 4.527 0.037 0.000 0.289 85 F C 0.035 175.860 175.800 0.042 0.000 1.101 85 F CA 0.100 58.123 58.000 0.038 0.000 1.446 85 F CB 0.617 39.636 39.000 0.032 0.000 1.123 85 F HN -0.047 8.453 8.300 0.333 0.000 0.564 86 V N -3.015 116.265 119.914 -1.056 0.000 3.178 86 V HA -0.051 3.239 4.120 -1.383 0.000 0.306 86 V C -1.424 174.462 176.094 -0.346 0.000 1.107 86 V CA -1.884 59.864 62.300 -0.920 0.000 1.195 86 V CB -0.165 31.349 31.823 -0.514 0.000 0.993 86 V HN -0.708 7.079 8.190 -0.672 0.000 0.493 87 P HA 0.044 4.433 4.420 -0.053 0.000 0.271 87 P C -0.855 176.486 177.300 0.070 0.000 1.220 87 P CA -0.093 62.972 63.100 -0.059 0.000 0.768 87 P CB 0.708 32.375 31.700 -0.055 0.000 0.848 88 S N 2.481 118.214 115.700 0.055 0.000 2.466 88 S HA -0.000 4.501 4.470 0.052 0.000 0.286 88 S C -0.454 174.226 174.600 0.133 0.000 1.221 88 S CA 0.053 58.291 58.200 0.063 0.000 1.091 88 S CB 0.075 63.280 63.200 0.008 0.000 0.956 88 S HN 0.044 8.367 8.310 0.021 0.000 0.501 89 F N 5.718 125.642 119.950 -0.043 0.000 2.679 89 F HA 0.287 4.797 4.527 -0.029 0.000 0.341 89 F C -1.610 174.175 175.800 -0.026 0.000 1.095 89 F CA -0.745 57.235 58.000 -0.033 0.000 1.004 89 F CB 0.429 39.407 39.000 -0.037 0.000 1.388 89 F HN -0.192 8.161 8.300 0.089 0.000 0.505 90 L N 1.969 123.125 121.223 -0.111 0.000 3.092 90 L HA -0.185 4.137 4.340 -0.031 0.000 0.617 90 L C -0.294 176.459 176.870 -0.194 0.000 1.006 90 L CA 0.175 54.884 54.840 -0.219 0.000 1.302 90 L CB -0.331 41.404 42.059 -0.540 0.000 1.573 90 L HN 0.044 8.414 8.230 0.234 0.000 0.771 91 R N 4.607 125.056 120.500 -0.084 0.000 2.747 91 R HA -0.089 4.203 4.340 -0.080 0.000 0.278 91 R C -0.278 175.979 176.300 -0.072 0.000 1.153 91 R CA -0.304 55.754 56.100 -0.069 0.000 1.206 91 R CB 0.813 31.093 30.300 -0.032 0.000 1.161 91 R HN 0.110 8.356 8.270 -0.039 0.000 0.589 92 G N -0.305 108.462 108.800 -0.056 0.000 2.855 92 G HA2 -0.166 3.771 3.960 -0.038 0.000 0.352 92 G HA3 -0.166 3.768 3.960 -0.042 0.000 0.352 92 G C -1.171 173.693 174.900 -0.061 0.000 1.415 92 G CA -0.756 44.315 45.100 -0.048 0.000 0.871 92 G HN 0.081 8.342 8.290 -0.048 0.000 0.543 93 P HA -0.077 4.312 4.420 -0.052 0.000 0.221 93 P C -0.540 176.726 177.300 -0.057 0.000 1.150 93 P CA 0.621 63.692 63.100 -0.049 0.000 0.800 93 P CB 0.686 32.365 31.700 -0.034 0.000 0.787 94 A N 0.000 122.787 122.820 -0.055 0.000 2.254 94 A HA 0.000 4.288 4.320 -0.053 0.000 0.244 94 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 94 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 94 A HN 0.000 8.092 8.150 -0.048 0.029 0.486