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 2hrp_1_P DATA FIRST_RESID 36 DATA SEQUENCE MSLPGRWKPK 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 176.454 176.300 0.256 0.000 1.140 36 M CA 0.000 55.413 55.300 0.189 0.000 0.988 36 M CB 0.000 32.662 32.600 0.103 0.000 1.302 37 S N 1.444 117.222 115.700 0.129 0.000 2.488 37 S HA 0.529 4.999 4.470 -0.000 0.000 0.278 37 S C -1.076 173.586 174.600 0.103 0.000 1.259 37 S CA -0.263 57.984 58.200 0.078 0.000 1.061 37 S CB -0.288 62.913 63.200 0.002 0.000 0.910 37 S HN 0.413 nan 8.310 nan 0.000 0.491 38 L N 7.595 128.902 121.223 0.139 0.000 2.337 38 L HA 0.364 4.704 4.340 -0.000 0.000 0.269 38 L C -2.318 174.599 176.870 0.078 0.000 1.018 38 L CA -2.301 52.610 54.840 0.118 0.000 0.876 38 L CB 1.393 43.551 42.059 0.164 0.000 1.236 38 L HN 0.428 nan 8.230 nan 0.000 0.436 39 P HA -0.062 nan 4.420 nan 0.000 0.255 39 P C 0.960 178.278 177.300 0.029 0.000 1.161 39 P CA 1.012 64.126 63.100 0.023 0.000 0.768 39 P CB 0.512 32.222 31.700 0.016 0.000 0.746 40 G N 3.303 112.115 108.800 0.020 0.000 2.159 40 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.256 40 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.256 40 G C 0.903 175.832 174.900 0.048 0.000 0.977 40 G CA 0.418 45.533 45.100 0.025 0.000 0.652 40 G HN 0.550 nan 8.290 nan 0.000 0.531 41 R N -2.472 118.075 120.500 0.078 0.000 2.622 41 R HA 0.304 4.644 4.340 -0.000 0.000 0.180 41 R C 0.441 176.892 176.300 0.251 0.000 0.813 41 R CA 0.303 56.484 56.100 0.134 0.000 1.049 41 R CB 0.679 31.054 30.300 0.124 0.000 1.438 41 R HN 0.376 nan 8.270 nan 0.000 0.636 42 W N 1.855 123.155 121.300 -0.000 0.000 3.211 42 W HA 0.430 5.090 4.660 -0.000 0.000 0.335 42 W C -1.733 174.786 176.519 -0.000 0.000 1.113 42 W CA -0.617 56.728 57.345 -0.000 0.000 1.235 42 W CB 1.752 31.212 29.460 -0.000 0.000 1.365 42 W HN -0.312 nan 8.180 nan 0.000 0.476 43 K N 7.019 126.880 120.400 -0.898 0.000 2.559 43 K HA 0.380 4.700 4.320 -0.000 0.000 0.249 43 K C -2.458 173.575 176.600 -0.945 0.000 0.958 43 K CA -1.679 54.208 56.287 -0.667 0.000 0.901 43 K CB 1.641 33.917 32.500 -0.374 0.000 1.124 43 K HN 0.234 nan 8.250 nan 0.000 0.437 44 P HA 0.080 nan 4.420 nan 0.000 0.268 44 P C -0.271 176.883 177.300 -0.243 0.000 1.208 44 P CA 0.067 62.951 63.100 -0.360 0.000 0.777 44 P CB 0.477 32.154 31.700 -0.039 0.000 0.875 45 K N 0.000 120.321 120.400 -0.132 0.000 2.780 45 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 45 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 45 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 45 K HN 0.000 nan 8.250 nan 0.000 0.543