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 3srn_1_B DATA FIRST_RESID 114 DATA SEQUENCE PYVPVHFNAS V 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 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.386 177.300 0.143 0.000 1.155 114 P CA 0.000 63.148 63.100 0.080 0.000 0.800 114 P CB 0.000 31.729 31.700 0.048 0.000 0.726 115 Y N 2.722 123.018 120.300 -0.008 0.000 2.341 115 Y HA 0.623 5.174 4.550 0.000 0.000 0.337 115 Y C 0.085 175.978 175.900 -0.012 0.000 1.014 115 Y CA -1.048 57.045 58.100 -0.010 0.000 1.111 115 Y CB 1.455 39.910 38.460 -0.009 0.000 1.194 115 Y HN 0.213 nan 8.280 nan 0.000 0.462 116 V N 3.575 123.471 119.914 -0.031 0.000 3.074 116 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 116 V C -2.711 173.292 176.094 -0.152 0.000 1.117 116 V CA -2.672 59.590 62.300 -0.062 0.000 1.014 116 V CB 1.210 33.016 31.823 -0.028 0.000 1.057 116 V HN 0.716 nan 8.190 nan 0.000 0.438 117 P HA 0.438 nan 4.420 nan 0.000 0.271 117 P C 0.037 177.249 177.300 -0.148 0.000 1.220 117 P CA -0.046 62.980 63.100 -0.123 0.000 0.768 117 P CB 1.604 33.274 31.700 -0.051 0.000 0.848 118 V N 1.950 121.729 119.914 -0.224 0.000 3.539 118 V HA 0.131 4.251 4.120 -0.000 0.000 0.262 118 V C -0.138 175.590 176.094 -0.611 0.000 1.381 118 V CA 0.591 62.656 62.300 -0.391 0.000 1.060 118 V CB -0.107 31.466 31.823 -0.416 0.000 0.842 118 V HN 0.596 nan 8.190 nan 0.000 0.445 119 H N -1.380 117.682 119.070 -0.014 0.000 2.996 119 H HA 0.304 4.860 4.556 -0.001 0.000 0.368 119 H C -1.592 173.763 175.328 0.045 0.000 1.185 119 H CA -0.688 55.375 56.048 0.024 0.000 1.160 119 H CB 1.791 31.554 29.762 0.001 0.000 1.820 119 H HN 0.082 nan 8.280 nan 0.000 0.547 120 F N 3.247 123.265 119.950 0.114 0.000 2.309 120 F HA 0.220 4.747 4.527 -0.000 0.000 0.366 120 F C 1.187 177.011 175.800 0.039 0.000 1.104 120 F CA -0.199 57.830 58.000 0.048 0.000 1.179 120 F CB -0.024 38.992 39.000 0.028 0.000 1.437 120 F HN 0.498 nan 8.300 nan 0.000 0.528 121 N N 2.981 121.581 118.700 -0.167 0.000 2.062 121 N HA 0.032 4.772 4.740 -0.000 0.000 0.191 121 N C 0.248 175.691 175.510 -0.112 0.000 1.042 121 N CA 1.280 54.262 53.050 -0.114 0.000 0.845 121 N CB 0.249 38.660 38.487 -0.126 0.000 1.024 121 N HN 0.592 nan 8.380 nan 0.000 0.424 122 A N -0.809 121.824 122.820 -0.311 0.000 2.511 122 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 122 A C -1.471 176.034 177.584 -0.132 0.000 1.098 122 A CA -0.441 51.537 52.037 -0.098 0.000 0.643 122 A CB 1.260 20.227 19.000 -0.056 0.000 1.302 122 A HN 0.041 nan 8.150 nan 0.000 0.446 123 S N -0.192 115.543 115.700 0.060 0.000 2.561 123 S HA 0.676 5.146 4.470 -0.000 0.000 0.303 123 S C -0.242 174.381 174.600 0.038 0.000 1.110 123 S CA 0.425 58.680 58.200 0.092 0.000 1.034 123 S CB 0.548 63.871 63.200 0.205 0.000 1.010 123 S HN 2.287 nan 8.310 nan 0.000 0.482 124 V N 0.000 119.924 119.914 0.017 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.304 62.300 0.007 0.000 0.000 124 V CB 0.000 31.834 31.823 0.019 0.000 0.000 124 V HN 0.000 nan 8.190 nan 0.000 0.000