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 3n96_1_G DATA FIRST_RESID 28 DATA SEQUENCE RERAEQNRII FDSV 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.305 176.300 0.009 0.000 0.893 28 R CA 0.000 56.107 56.100 0.012 0.000 0.921 28 R CB 0.000 30.305 30.300 0.008 0.000 0.687 29 E N 2.507 122.710 120.200 0.004 0.000 2.476 29 E HA 0.192 4.542 4.350 0.000 0.000 0.196 29 E C 1.008 177.605 176.600 -0.005 0.000 1.029 29 E CA 0.142 56.542 56.400 -0.000 0.000 0.896 29 E CB 0.300 29.999 29.700 -0.001 0.000 1.012 29 E HN 0.473 nan 8.360 nan 0.000 0.475 30 R N -0.473 120.024 120.500 -0.005 0.000 2.513 30 R HA 0.449 4.789 4.340 0.000 0.000 0.245 30 R C 1.786 178.076 176.300 -0.016 0.000 0.908 30 R CA 0.459 56.550 56.100 -0.015 0.000 1.023 30 R CB -0.078 30.214 30.300 -0.014 0.000 1.338 30 R HN 0.077 nan 8.270 nan 0.000 0.575 31 A N 1.821 124.643 122.820 0.004 0.000 2.014 31 A HA -0.097 4.223 4.320 0.000 0.000 0.218 31 A C 1.926 179.525 177.584 0.024 0.000 1.163 31 A CA 1.272 53.324 52.037 0.025 0.000 0.652 31 A CB -0.334 18.692 19.000 0.044 0.000 0.808 31 A HN 0.474 nan 8.150 nan 0.000 0.449 32 E N -0.682 119.525 120.200 0.011 0.000 2.268 32 E HA -0.209 4.141 4.350 0.000 0.000 0.195 32 E C 2.093 178.686 176.600 -0.012 0.000 0.995 32 E CA 1.046 57.451 56.400 0.009 0.000 0.836 32 E CB -0.029 29.674 29.700 0.006 0.000 0.763 32 E HN 0.817 nan 8.360 nan 0.000 0.491 33 Q N 0.084 119.863 119.800 -0.036 0.000 2.123 33 Q HA -0.105 4.235 4.340 0.000 0.000 0.196 33 Q C 1.705 177.629 176.000 -0.128 0.000 0.958 33 Q CA 0.972 56.737 55.803 -0.065 0.000 0.841 33 Q CB 0.157 28.858 28.738 -0.062 0.000 0.915 33 Q HN 0.175 nan 8.270 nan 0.000 0.455 34 N N 0.993 119.585 118.700 -0.179 0.000 2.149 34 N HA -0.211 4.529 4.740 0.000 0.000 0.188 34 N C 1.628 176.858 175.510 -0.467 0.000 1.019 34 N CA 1.273 54.060 53.050 -0.438 0.000 0.857 34 N CB -0.385 37.847 38.487 -0.426 0.000 0.997 34 N HN 0.261 nan 8.380 nan 0.000 0.426 35 R N 0.728 121.194 120.500 -0.057 0.000 2.117 35 R HA -0.023 4.317 4.340 0.000 0.000 0.243 35 R C 2.116 178.451 176.300 0.057 0.000 1.143 35 R CA 1.017 57.199 56.100 0.137 0.000 0.968 35 R CB -0.218 30.154 30.300 0.120 0.000 0.863 35 R HN 0.200 nan 8.270 nan 0.000 0.444 36 I N 0.236 120.791 120.570 -0.024 0.000 2.252 36 I HA -0.292 3.878 4.170 0.000 0.000 0.245 36 I C 2.128 178.218 176.117 -0.045 0.000 1.102 36 I CA 1.250 62.536 61.300 -0.023 0.000 1.385 36 I CB -0.168 37.812 38.000 -0.035 0.000 1.064 36 I HN 0.206 nan 8.210 nan 0.000 0.414 37 I N -0.009 120.477 120.570 -0.140 0.000 2.179 37 I HA -0.298 3.872 4.170 0.000 0.000 0.242 37 I C 2.397 178.467 176.117 -0.078 0.000 1.088 37 I CA 1.494 62.694 61.300 -0.167 0.000 1.357 37 I CB -0.506 37.312 38.000 -0.303 0.000 1.051 37 I HN 0.066 nan 8.210 nan 0.000 0.409 38 F N 1.424 121.374 119.950 -0.000 0.000 2.120 38 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 38 F C 2.264 178.064 175.800 -0.000 0.000 1.095 38 F CA 1.379 59.379 58.000 -0.000 0.000 1.249 38 F CB -1.136 37.864 39.000 -0.000 0.000 0.995 38 F HN 0.125 nan 8.300 nan 0.000 0.480 39 D N -0.931 119.575 120.400 0.177 0.000 2.144 39 D HA -0.136 4.504 4.640 0.000 0.000 0.199 39 D C 2.466 178.805 176.300 0.065 0.000 0.984 39 D CA 1.424 55.483 54.000 0.099 0.000 0.834 39 D CB -0.425 40.416 40.800 0.067 0.000 0.955 39 D HN 0.166 nan 8.370 nan 0.000 0.465 40 S N -0.627 115.103 115.700 0.050 0.000 2.362 40 S HA 0.002 4.472 4.470 0.000 0.000 0.221 40 S C 1.131 175.754 174.600 0.039 0.000 1.032 40 S CA 0.090 58.309 58.200 0.031 0.000 0.973 40 S CB -0.049 63.157 63.200 0.011 0.000 0.849 40 S HN -0.078 nan 8.310 nan 0.000 0.465 41 V N 0.000 119.947 119.914 0.055 0.000 2.409 41 V HA 0.000 4.120 4.120 0.000 0.000 0.244 41 V CA 0.000 62.336 62.300 0.060 0.000 1.235 41 V CB 0.000 31.874 31.823 0.085 0.000 1.184 41 V HN 0.000 nan 8.190 nan 0.000 0.556