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 2kym_1_B DATA FIRST_RESID -9 DATA SEQUENCE GKFIPSRPAP KPPSSA 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 -9 G HA2 0.000 nan 3.960 nan 0.000 0.244 -9 G HA3 0.000 4.047 3.960 0.146 0.000 0.244 -9 G C 0.000 174.956 174.900 0.094 0.000 0.946 -9 G CA 0.000 45.176 45.100 0.127 0.000 0.502 -8 K N -1.439 118.940 120.400 -0.035 0.000 3.160 -8 K HA -0.213 4.012 4.320 -0.158 0.000 0.280 -8 K C -1.468 174.855 176.600 -0.461 0.000 1.154 -8 K CA 1.162 57.312 56.287 -0.229 0.000 0.822 -8 K CB -1.074 31.239 32.500 -0.311 0.000 1.239 -8 K HN 0.099 8.346 8.250 -0.005 0.000 0.489 -7 F N -0.686 119.264 119.950 -0.000 0.000 2.566 -7 F HA 0.243 4.770 4.527 -0.000 0.000 0.347 -7 F C -1.015 174.785 175.800 -0.000 0.000 1.515 -7 F CA -0.641 57.359 58.000 -0.000 0.000 1.103 -7 F CB 1.184 40.184 39.000 -0.000 0.000 1.385 -7 F HN -0.320 8.016 8.300 0.113 0.031 0.560 -6 I N 3.207 123.838 120.570 0.103 0.000 2.479 -6 I HA 0.213 4.435 4.170 0.087 0.000 0.279 -6 I C -1.765 174.384 176.117 0.053 0.000 1.102 -6 I CA -3.134 58.209 61.300 0.072 0.000 1.196 -6 I CB -0.192 37.830 38.000 0.038 0.000 1.427 -6 I HN -0.121 8.108 8.210 0.032 0.000 0.503 -5 P HA 0.142 4.589 4.420 0.044 0.000 0.252 -5 P C -0.865 176.454 177.300 0.033 0.000 1.694 -5 P CA 0.027 63.158 63.100 0.051 0.000 1.163 -5 P CB -0.941 30.797 31.700 0.063 0.000 1.934 -4 S N 1.902 117.616 115.700 0.023 0.000 2.603 -4 S HA -0.152 4.329 4.470 0.018 0.000 0.220 -4 S C -0.166 174.442 174.600 0.013 0.000 0.967 -4 S CA 1.003 59.213 58.200 0.016 0.000 0.920 -4 S CB 0.368 63.575 63.200 0.012 0.000 0.773 -4 S HN -0.081 8.212 8.310 0.021 0.030 0.529 -3 R N 1.362 121.870 120.500 0.014 0.000 2.774 -3 R HA 0.109 4.454 4.340 0.009 0.000 0.269 -3 R C -1.742 174.565 176.300 0.011 0.000 1.068 -3 R CA -0.925 55.182 56.100 0.012 0.000 1.180 -3 R CB -0.021 30.287 30.300 0.013 0.000 1.077 -3 R HN -0.421 7.775 8.270 0.018 0.085 0.513 -2 P HA 0.088 4.513 4.420 0.008 0.000 0.272 -2 P C -1.575 175.730 177.300 0.009 0.000 1.230 -2 P CA -0.404 62.701 63.100 0.008 0.000 0.788 -2 P CB 0.769 32.473 31.700 0.006 0.000 0.949 -1 A N 1.714 124.539 122.820 0.008 0.000 2.279 -1 A HA 0.382 4.708 4.320 0.010 0.000 0.306 -1 A C -1.479 176.109 177.584 0.007 0.000 1.300 -1 A CA -1.152 50.890 52.037 0.008 0.000 0.925 -1 A CB -0.905 18.099 19.000 0.007 0.000 1.152 -1 A HN 0.414 8.569 8.150 0.007 0.000 0.544 0 P HA 0.268 4.691 4.420 0.005 0.000 0.271 0 P C -1.219 176.084 177.300 0.005 0.000 1.218 0 P CA -0.032 63.072 63.100 0.006 0.000 0.780 0 P CB 1.050 32.754 31.700 0.007 0.000 0.901 1 K N 1.094 121.496 120.400 0.004 0.000 2.106 1 K HA 0.354 4.676 4.320 0.004 0.000 0.246 1 K C -1.450 175.152 176.600 0.003 0.000 0.987 1 K CA -1.795 54.494 56.287 0.004 0.000 0.904 1 K CB 0.212 32.713 32.500 0.003 0.000 1.071 1 K HN 0.124 8.377 8.250 0.004 0.000 0.453 2 P HA 0.167 4.589 4.420 0.003 0.000 0.273 2 P C -1.964 175.337 177.300 0.002 0.000 1.250 2 P CA -1.320 61.782 63.100 0.003 0.000 0.793 2 P CB -0.558 31.144 31.700 0.002 0.000 1.011 3 P HA 0.079 4.501 4.420 0.002 0.000 0.264 3 P C -1.526 175.775 177.300 0.002 0.000 1.537 3 P CA 0.209 63.310 63.100 0.002 0.000 1.189 3 P CB -1.438 30.263 31.700 0.002 0.000 1.687 4 S N 3.801 119.502 115.700 0.002 0.000 2.570 4 S HA 0.116 4.586 4.470 0.001 0.000 0.270 4 S C -0.491 174.109 174.600 0.001 0.000 1.149 4 S CA -0.678 57.523 58.200 0.001 0.000 0.837 4 S CB 1.769 64.969 63.200 0.001 0.000 1.124 4 S HN -0.301 8.010 8.310 0.002 0.000 0.465 5 S N 2.514 118.215 115.700 0.001 0.000 2.494 5 S HA 0.125 4.596 4.470 0.001 0.000 0.312 5 S C -0.378 174.223 174.600 0.001 0.000 1.121 5 S CA -0.156 58.045 58.200 0.001 0.000 1.068 5 S CB -0.223 62.978 63.200 0.001 0.000 1.141 5 S HN 0.239 8.550 8.310 0.001 0.000 0.527 6 A N 0.000 122.821 122.820 0.001 0.000 2.254 6 A HA 0.000 4.321 4.320 0.001 0.000 0.244 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 6 A HN 0.000 8.151 8.150 0.001 0.000 0.486