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 3cmh_1_A DATA FIRST_RESID 7 DATA SEQUENCE LDKEXVYFCH LDIIW 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 7 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 7 L C 0.000 176.828 176.870 -0.069 0.000 1.165 7 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 7 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 8 D N -0.357 119.966 120.400 -0.128 0.000 2.168 8 D HA -0.090 4.477 4.640 -0.121 0.000 0.075 8 D C 0.800 176.958 176.300 -0.236 0.000 1.480 8 D CA 0.691 54.606 54.000 -0.143 0.000 1.128 8 D CB 0.183 40.924 40.800 -0.098 0.000 2.785 8 D HN 0.178 8.448 8.370 -0.168 0.000 0.205 9 K N 0.159 120.397 120.400 -0.270 0.000 2.062 9 K HA -0.052 4.048 4.320 -0.367 0.000 0.205 9 K C 0.929 177.049 176.600 -0.800 0.000 1.051 9 K CA 1.386 57.422 56.287 -0.418 0.000 0.941 9 K CB -0.116 32.208 32.500 -0.294 0.000 0.719 9 K HN -0.045 8.083 8.250 -0.203 0.000 0.440 13 Y N 0.873 120.858 120.300 -0.524 0.000 2.070 13 Y HA -0.393 4.024 4.550 -0.222 0.000 0.279 13 Y C 1.937 177.729 175.900 -0.179 0.000 1.134 13 Y CA 1.350 59.224 58.100 -0.376 0.000 1.113 13 Y CB -0.669 37.504 38.460 -0.478 0.000 0.981 13 Y HN -0.403 7.014 8.280 -1.294 0.086 0.487 14 F N -3.619 116.368 119.950 0.062 0.000 2.149 14 F HA -0.168 4.411 4.527 0.087 0.000 0.294 14 F C 2.597 178.423 175.800 0.044 0.000 1.095 14 F CA 2.061 60.097 58.000 0.061 0.000 1.276 14 F CB -1.362 37.670 39.000 0.052 0.000 1.023 14 F HN -0.383 7.413 8.300 -0.839 0.000 0.480 15 C N -1.263 118.115 119.300 0.130 0.000 2.413 15 C HA -0.407 4.144 4.460 0.152 0.000 0.276 15 C C 1.573 176.700 174.990 0.228 0.000 1.248 15 C CA 2.879 61.983 59.018 0.143 0.000 1.742 15 C CB -0.289 27.509 27.740 0.098 0.000 2.017 15 C HN 0.158 8.387 8.230 -0.002 0.000 0.481 16 H N -0.880 118.218 119.070 0.046 0.000 2.268 16 H HA -0.243 4.327 4.556 0.024 0.000 0.304 16 H C 1.519 176.876 175.328 0.049 0.000 1.064 16 H CA 1.534 57.604 56.048 0.036 0.000 1.316 16 H CB 0.409 30.186 29.762 0.024 0.000 1.386 16 H HN -0.724 7.566 8.280 0.017 0.000 0.496 17 L N -2.700 118.642 121.223 0.198 0.000 2.046 17 L HA -0.145 4.245 4.340 0.083 0.000 0.208 17 L C 0.408 177.337 176.870 0.100 0.000 1.077 17 L CA 1.654 56.563 54.840 0.115 0.000 0.747 17 L CB 0.569 42.677 42.059 0.083 0.000 0.896 17 L HN -0.357 7.998 8.230 0.208 0.000 0.432 18 D N -2.644 117.839 120.400 0.139 0.000 2.956 18 D HA -0.415 4.357 4.640 0.133 -0.052 0.240 18 D C -1.594 174.759 176.300 0.089 0.000 1.141 18 D CA 1.582 55.651 54.000 0.114 0.000 0.820 18 D CB -0.933 39.923 40.800 0.093 0.000 0.988 18 D HN -0.195 8.179 8.370 0.187 0.108 0.417 19 I N -2.528 118.102 120.570 0.101 0.000 2.722 19 I HA 0.092 4.323 4.170 0.103 0.000 0.292 19 I C -0.306 175.894 176.117 0.138 0.000 1.267 19 I CA -1.354 60.013 61.300 0.112 0.000 1.036 19 I CB 2.069 40.125 38.000 0.093 0.000 1.281 19 I HN -0.421 7.863 8.210 0.123 0.000 0.423 20 I N 2.407 123.058 120.570 0.134 0.000 2.110 20 I HA -0.161 4.033 4.170 0.039 0.000 0.236 20 I C 0.991 177.225 176.117 0.196 0.000 1.068 20 I CA 1.300 62.657 61.300 0.096 0.000 1.333 20 I CB 0.469 38.497 38.000 0.047 0.000 1.054 20 I HN 0.059 8.346 8.210 0.129 0.000 0.402 21 W N 0.000 121.286 121.300 -0.023 0.000 2.388 21 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 21 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 21 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 21 W HN 0.000 8.332 8.180 0.253 0.000 0.535