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 2jup_1_P DATA FIRST_RESID 101 DATA SEQUENCE GPPLIPPPP 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 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G C 0.000 174.900 174.900 -0.000 0.000 0.946 101 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 102 P HA 0.334 4.754 4.420 -0.000 0.000 0.278 102 P C -2.127 175.173 177.300 -0.000 0.000 1.238 102 P CA -1.080 62.020 63.100 -0.000 0.000 0.794 102 P CB 0.241 31.941 31.700 -0.000 0.000 0.955 103 P HA 0.068 4.488 4.420 -0.000 0.000 0.278 103 P C -1.175 176.125 177.300 -0.000 0.000 1.238 103 P CA -0.469 62.631 63.100 -0.000 0.000 0.794 103 P CB 0.719 32.419 31.700 -0.000 0.000 0.955 104 L N 1.229 122.452 121.223 -0.000 0.000 2.417 104 L HA 0.110 4.450 4.340 -0.000 0.000 0.268 104 L C 0.516 177.386 176.870 -0.000 0.000 1.158 104 L CA -0.447 54.393 54.840 -0.000 0.000 0.819 104 L CB -0.128 41.931 42.059 -0.000 0.000 1.112 104 L HN 0.125 8.355 8.230 -0.000 0.000 0.458 105 I N 2.865 123.435 120.570 -0.000 0.000 2.638 105 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 105 I C -1.355 174.762 176.117 -0.000 0.000 1.088 105 I CA -2.027 59.273 61.300 -0.000 0.000 1.397 105 I CB -0.509 37.491 38.000 -0.000 0.000 1.414 105 I HN -0.046 8.164 8.210 -0.000 0.000 0.566 106 P HA 0.366 4.786 4.420 -0.000 0.000 0.277 106 P C -2.720 174.580 177.300 -0.000 0.000 1.240 106 P CA -1.438 61.662 63.100 -0.000 0.000 0.798 106 P CB -0.501 31.199 31.700 -0.000 0.000 0.979 107 P HA 0.345 4.765 4.420 -0.000 0.000 0.279 107 P C -2.376 174.924 177.300 -0.000 0.000 1.239 107 P CA -1.249 61.851 63.100 -0.000 0.000 0.789 107 P CB -0.873 30.827 31.700 -0.000 0.000 0.933 108 P HA 0.352 4.772 4.420 -0.000 0.000 0.282 108 P C -2.140 175.160 177.300 -0.000 0.000 1.249 108 P CA -1.239 61.861 63.100 -0.000 0.000 0.806 108 P CB -0.689 31.011 31.700 -0.000 0.000 0.984 109 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 109 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 109 P CB 0.000 31.700 31.700 -0.000 0.000 0.726