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 3i7p_1_B DATA FIRST_RESID 45 DATA SEQUENCE SLVYYLKNRE VRL 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.688 174.600 0.147 0.000 1.055 45 S CA 0.000 58.318 58.200 0.197 0.000 1.107 45 S CB 0.000 63.346 63.200 0.242 0.000 0.593 46 L N 1.814 123.125 121.223 0.147 0.000 2.567 46 L HA 0.092 4.431 4.340 -0.000 0.000 0.225 46 L C 2.253 179.229 176.870 0.177 0.000 1.119 46 L CA 0.373 55.345 54.840 0.219 0.000 0.871 46 L CB -0.423 41.736 42.059 0.166 0.000 1.036 46 L HN 0.680 nan 8.230 nan 0.000 0.459 47 V N -3.643 116.311 119.914 0.067 0.000 2.379 47 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 47 V C 2.089 178.136 176.094 -0.078 0.000 1.044 47 V CA 1.210 63.475 62.300 -0.059 0.000 1.036 47 V CB -1.176 30.518 31.823 -0.214 0.000 0.664 47 V HN 0.277 nan 8.190 nan 0.000 0.453 48 Y N -1.394 118.902 120.300 -0.007 0.000 2.569 48 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 48 Y C 2.339 178.274 175.900 0.059 0.000 1.144 48 Y CA 1.772 59.853 58.100 -0.031 0.000 1.321 48 Y CB -0.385 37.995 38.460 -0.132 0.000 0.982 48 Y HN 0.252 nan 8.280 nan 0.000 0.558 49 Y N -1.493 118.884 120.300 0.128 0.000 2.500 49 Y HA 0.085 4.635 4.550 -0.000 0.000 0.284 49 Y C 1.959 177.883 175.900 0.039 0.000 1.118 49 Y CA 0.017 58.164 58.100 0.079 0.000 1.241 49 Y CB -0.414 38.089 38.460 0.071 0.000 1.171 49 Y HN 0.018 nan 8.280 nan 0.000 0.540 50 L N -0.174 121.170 121.223 0.200 0.000 2.072 50 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 50 L C 2.036 178.950 176.870 0.073 0.000 1.079 50 L CA 1.297 56.192 54.840 0.092 0.000 0.752 50 L CB -0.431 41.660 42.059 0.053 0.000 0.906 50 L HN 0.050 nan 8.230 nan 0.000 0.436 51 K N -0.268 120.172 120.400 0.067 0.000 2.360 51 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 51 K C 1.498 178.137 176.600 0.065 0.000 1.046 51 K CA 0.909 57.220 56.287 0.041 0.000 0.945 51 K CB -0.142 32.363 32.500 0.008 0.000 0.750 51 K HN 0.245 nan 8.250 nan 0.000 0.464 52 N N 1.322 120.090 118.700 0.113 0.000 2.324 52 N HA -0.011 4.729 4.740 -0.000 0.000 0.192 52 N C 1.372 176.929 175.510 0.079 0.000 1.046 52 N CA 0.721 53.844 53.050 0.123 0.000 0.898 52 N CB 0.059 38.682 38.487 0.227 0.000 1.079 52 N HN 0.001 nan 8.380 nan 0.000 0.456 53 R N 1.086 121.626 120.500 0.067 0.000 2.294 53 R HA -0.140 4.199 4.340 -0.000 0.000 0.250 53 R C 1.333 177.645 176.300 0.020 0.000 1.181 53 R CA 0.873 56.984 56.100 0.018 0.000 1.016 53 R CB -0.307 29.984 30.300 -0.016 0.000 0.869 53 R HN 0.382 nan 8.270 nan 0.000 0.476 54 E N 0.697 120.916 120.200 0.031 0.000 2.013 54 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 54 E C 2.335 178.946 176.600 0.018 0.000 1.018 54 E CA 1.920 58.333 56.400 0.021 0.000 0.834 54 E CB -0.611 29.103 29.700 0.023 0.000 0.770 54 E HN 0.384 nan 8.360 nan 0.000 0.459 55 V N -1.041 118.888 119.914 0.024 0.000 2.307 55 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 55 V C 1.000 177.104 176.094 0.017 0.000 1.045 55 V CA 1.169 63.481 62.300 0.020 0.000 1.024 55 V CB -0.666 31.171 31.823 0.024 0.000 0.651 55 V HN 0.347 nan 8.190 nan 0.000 0.449 56 R N -1.513 119.000 120.500 0.021 0.000 7.143 56 R HA 0.116 4.456 4.340 -0.000 0.000 0.234 56 R C -0.765 175.547 176.300 0.019 0.000 0.876 56 R CA 0.163 56.272 56.100 0.015 0.000 1.698 56 R CB -1.328 28.978 30.300 0.010 0.000 1.224 56 R HN 0.923 nan 8.270 nan 0.000 0.856 57 L N 0.000 121.232 121.223 0.014 0.000 0.000 57 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 57 L CA 0.000 54.851 54.840 0.018 0.000 0.000 57 L CB 0.000 42.066 42.059 0.012 0.000 0.000 57 L HN 0.000 nan 8.230 nan 0.000 0.000