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 2p1q_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVVGWPPVRN YRK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.039 176.000 0.064 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 2 V N 2.270 122.245 119.914 0.101 0.000 2.760 2 V HA 0.422 4.542 4.120 -0.000 0.000 0.309 2 V C -0.403 175.771 176.094 0.133 0.000 1.077 2 V CA -0.869 61.493 62.300 0.103 0.000 0.910 2 V CB 2.091 33.974 31.823 0.100 0.000 1.008 2 V HN 0.689 nan 8.190 nan 0.000 0.424 3 V N 4.058 124.031 119.914 0.098 0.000 2.540 3 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 3 V C 1.492 177.666 176.094 0.134 0.000 1.024 3 V CA 1.598 63.955 62.300 0.095 0.000 1.105 3 V CB 0.319 32.180 31.823 0.063 0.000 0.938 3 V HN 1.423 nan 8.190 nan 0.000 0.482 4 G N 3.679 112.552 108.800 0.122 0.000 2.155 4 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 4 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 4 G C -0.054 174.967 174.900 0.202 0.000 0.983 4 G CA 0.312 45.488 45.100 0.126 0.000 0.676 4 G HN 0.735 nan 8.290 nan 0.000 0.528 5 W N 0.879 122.182 121.300 0.006 0.000 2.656 5 W HA 0.533 5.193 4.660 -0.000 0.000 0.327 5 W C -2.236 174.287 176.519 0.006 0.000 1.041 5 W CA -1.884 55.464 57.345 0.004 0.000 1.229 5 W CB 1.849 31.311 29.460 0.004 0.000 1.397 5 W HN 0.030 nan 8.180 nan 0.000 0.479 6 P HA 0.147 nan 4.420 nan 0.000 0.272 6 P C -2.427 174.449 177.300 -0.708 0.000 1.240 6 P CA -0.944 61.447 63.100 -1.181 0.000 0.791 6 P CB 0.157 31.415 31.700 -0.737 0.000 0.978 7 P HA 0.059 nan 4.420 nan 0.000 0.252 7 P C -0.715 176.437 177.300 -0.247 0.000 1.727 7 P CA 0.132 63.012 63.100 -0.366 0.000 1.134 7 P CB -0.132 31.383 31.700 -0.309 0.000 1.876 8 V N 0.449 120.249 119.914 -0.190 0.000 3.130 8 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 8 V C 1.003 177.032 176.094 -0.108 0.000 1.158 8 V CA -1.131 61.082 62.300 -0.144 0.000 1.029 8 V CB 2.764 34.500 31.823 -0.146 0.000 1.057 8 V HN 0.070 nan 8.190 nan 0.000 0.436 9 R N -0.065 120.370 120.500 -0.108 0.000 2.300 9 R HA 0.231 4.571 4.340 -0.000 0.000 0.199 9 R C -0.070 176.129 176.300 -0.167 0.000 0.920 9 R CA -0.140 55.888 56.100 -0.120 0.000 1.046 9 R CB -0.083 30.145 30.300 -0.120 0.000 0.984 9 R HN 0.818 nan 8.270 nan 0.000 0.493 10 N N 1.140 119.757 118.700 -0.137 0.000 2.293 10 N HA -0.115 4.625 4.740 -0.000 0.000 0.253 10 N C -0.563 174.905 175.510 -0.069 0.000 1.248 10 N CA 0.701 53.676 53.050 -0.124 0.000 0.845 10 N CB 0.133 38.585 38.487 -0.059 0.000 1.073 10 N HN 0.076 nan 8.380 nan 0.000 0.464 11 Y N 0.885 121.174 120.300 -0.018 0.000 2.578 11 Y HA -0.002 4.548 4.550 0.000 0.000 0.339 11 Y C 1.370 177.263 175.900 -0.013 0.000 1.231 11 Y CA -0.250 57.843 58.100 -0.013 0.000 1.461 11 Y CB 0.639 39.093 38.460 -0.009 0.000 1.323 11 Y HN 0.219 nan 8.280 nan 0.000 0.590 12 R N 2.984 123.589 120.500 0.175 0.000 2.539 12 R HA 0.297 4.637 4.340 -0.000 0.000 0.275 12 R C -0.427 175.914 176.300 0.067 0.000 1.077 12 R CA -0.501 55.652 56.100 0.089 0.000 1.097 12 R CB 0.797 31.134 30.300 0.061 0.000 1.018 12 R HN 0.587 nan 8.270 nan 0.000 0.483 13 K N 0.000 120.425 120.400 0.042 0.000 0.000 13 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 13 K CA 0.000 56.300 56.287 0.021 0.000 0.000 13 K CB 0.000 32.517 32.500 0.029 0.000 0.000 13 K HN 0.000 nan 8.250 nan 0.000 0.000