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 2v8w_1_F DATA FIRST_RESID 51 DATA SEQUENCE RIIYDRKFLM ECRN 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.220 176.300 -0.134 0.000 0.893 51 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 51 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 52 I N 3.781 124.255 120.570 -0.160 0.000 2.312 52 I HA 0.419 4.589 4.170 -0.001 0.000 0.290 52 I C -0.310 175.575 176.117 -0.387 0.000 1.008 52 I CA -0.321 60.805 61.300 -0.290 0.000 1.226 52 I CB 0.949 38.808 38.000 -0.235 0.000 1.371 52 I HN 0.326 nan 8.210 nan 0.000 0.468 53 I N 6.703 126.950 120.570 -0.537 0.000 2.498 53 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 53 I C -1.121 174.634 176.117 -0.605 0.000 1.032 53 I CA -0.563 60.488 61.300 -0.415 0.000 1.073 53 I CB 1.749 39.611 38.000 -0.230 0.000 1.251 53 I HN 0.378 nan 8.210 nan 0.000 0.426 54 Y N 3.276 123.515 120.300 -0.102 0.000 2.409 54 Y HA 0.378 4.927 4.550 -0.000 0.000 0.343 54 Y C -0.071 175.812 175.900 -0.027 0.000 0.973 54 Y CA -1.117 56.908 58.100 -0.125 0.000 1.064 54 Y CB 1.387 39.800 38.460 -0.079 0.000 1.207 54 Y HN 0.448 nan 8.280 nan 0.000 0.452 55 D N 1.269 121.761 120.400 0.154 0.000 2.368 55 D HA 0.081 4.721 4.640 -0.001 0.000 0.240 55 D C 1.203 177.608 176.300 0.176 0.000 1.169 55 D CA -0.095 53.988 54.000 0.138 0.000 0.906 55 D CB 0.820 41.698 40.800 0.129 0.000 1.187 55 D HN 0.560 nan 8.370 nan 0.000 0.435 56 R N 0.909 121.480 120.500 0.117 0.000 2.091 56 R HA -0.210 4.130 4.340 -0.001 0.000 0.238 56 R C 1.625 177.985 176.300 0.100 0.000 1.136 56 R CA 1.487 57.644 56.100 0.096 0.000 0.959 56 R CB 0.054 30.391 30.300 0.062 0.000 0.856 56 R HN 0.158 nan 8.270 nan 0.000 0.437 57 K N 0.116 120.580 120.400 0.105 0.000 2.002 57 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 57 K C 1.782 178.440 176.600 0.097 0.000 1.048 57 K CA 1.692 58.029 56.287 0.084 0.000 0.930 57 K CB -0.709 31.839 32.500 0.080 0.000 0.714 57 K HN 0.146 nan 8.250 nan 0.000 0.438 58 F N 0.838 120.804 119.950 0.027 0.000 2.091 58 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 58 F C 1.641 177.416 175.800 -0.042 0.000 1.103 58 F CA 1.599 59.608 58.000 0.015 0.000 1.228 58 F CB -0.137 38.911 39.000 0.080 0.000 0.984 58 F HN -0.010 nan 8.300 nan 0.000 0.477 59 L N -0.684 120.686 121.223 0.245 0.000 1.989 59 L HA -0.308 4.031 4.340 -0.001 0.000 0.211 59 L C 2.568 179.422 176.870 -0.027 0.000 1.071 59 L CA 1.163 56.051 54.840 0.081 0.000 0.749 59 L CB -0.767 41.349 42.059 0.095 0.000 0.890 59 L HN 0.205 nan 8.230 nan 0.000 0.431 60 M N -0.232 119.362 119.600 -0.010 0.000 2.082 60 M HA -0.247 4.232 4.480 -0.001 0.000 0.258 60 M C 2.139 178.384 176.300 -0.091 0.000 1.069 60 M CA 1.768 57.045 55.300 -0.039 0.000 1.102 60 M CB -1.217 31.373 32.600 -0.017 0.000 1.336 60 M HN 0.267 nan 8.290 nan 0.000 0.404 61 E N -0.758 119.354 120.200 -0.147 0.000 2.153 61 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 61 E C 2.065 178.513 176.600 -0.253 0.000 0.988 61 E CA 1.260 57.535 56.400 -0.209 0.000 0.811 61 E CB -0.215 29.321 29.700 -0.273 0.000 0.746 61 E HN 0.500 nan 8.360 nan 0.000 0.466 62 C N 0.568 119.686 119.300 -0.304 0.000 2.432 62 C HA -0.027 4.433 4.460 -0.001 0.000 0.282 62 C C 2.468 177.375 174.990 -0.138 0.000 1.388 62 C CA 0.142 59.014 59.018 -0.243 0.000 1.777 62 C CB -0.955 26.648 27.740 -0.229 0.000 1.882 62 C HN 0.384 nan 8.230 nan 0.000 0.520 63 R N 1.669 122.103 120.500 -0.109 0.000 2.083 63 R HA -0.087 4.252 4.340 -0.001 0.000 0.237 63 R C 0.909 177.168 176.300 -0.067 0.000 1.137 63 R CA 1.252 57.309 56.100 -0.072 0.000 0.951 63 R CB -0.181 30.086 30.300 -0.055 0.000 0.851 63 R HN 0.580 nan 8.270 nan 0.000 0.434 64 N N 0.000 118.654 118.700 -0.077 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 64 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 64 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667