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 2an6_1_H DATA FIRST_RESID 114 DATA SEQUENCE LRPVAMVRPT V 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 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L C 0.000 176.870 176.870 -0.000 0.000 1.165 114 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 114 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 115 R N 3.678 124.178 120.500 -0.000 0.000 2.532 115 R HA 0.775 5.115 4.340 -0.000 0.000 0.295 115 R C -2.744 173.556 176.300 -0.000 0.000 0.968 115 R CA -1.572 54.528 56.100 -0.000 0.000 0.916 115 R CB 1.386 31.686 30.300 -0.000 0.000 1.124 115 R HN 0.501 8.771 8.270 -0.000 0.000 0.463 116 P HA -0.006 4.414 4.420 -0.000 0.000 0.269 116 P C -0.839 176.461 177.300 -0.000 0.000 1.209 116 P CA -0.550 62.550 63.100 -0.000 0.000 0.776 116 P CB 1.006 32.706 31.700 -0.000 0.000 0.876 117 V N 1.103 121.017 119.914 -0.000 0.000 2.555 117 V HA 0.814 4.934 4.120 -0.000 0.000 0.302 117 V C -0.600 175.494 176.094 -0.000 0.000 1.038 117 V CA -0.790 61.510 62.300 -0.000 0.000 0.887 117 V CB 1.297 33.120 31.823 -0.000 0.000 0.991 117 V HN 0.678 8.868 8.190 -0.000 0.000 0.434 118 A N 6.442 129.262 122.820 -0.000 0.000 2.312 118 A HA 0.817 5.137 4.320 -0.000 0.000 0.328 118 A C -0.250 177.334 177.584 -0.000 0.000 1.158 118 A CA -0.777 51.260 52.037 -0.000 0.000 0.821 118 A CB 1.296 20.296 19.000 -0.000 0.000 1.170 118 A HN 1.242 9.392 8.150 -0.000 0.000 0.490 119 M N 3.609 123.209 119.600 -0.000 0.000 2.158 119 M HA 0.362 4.842 4.480 -0.000 0.000 0.326 119 M C -1.535 174.765 176.300 -0.000 0.000 1.014 119 M CA -0.264 55.036 55.300 -0.000 0.000 0.961 119 M CB 0.261 32.861 32.600 -0.000 0.000 1.327 119 M HN 0.368 8.658 8.290 -0.000 0.000 0.393 120 V N 4.390 124.304 119.914 -0.000 0.000 2.408 120 V HA 0.361 4.481 4.120 -0.000 0.000 0.267 120 V C 0.209 176.303 176.094 -0.000 0.000 1.047 120 V CA -0.574 61.726 62.300 -0.000 0.000 0.937 120 V CB 0.678 32.501 31.823 -0.000 0.000 0.999 120 V HN 0.717 8.907 8.190 -0.000 0.000 0.472 121 R N 4.893 125.393 120.500 -0.000 0.000 2.490 121 R HA 0.451 4.791 4.340 -0.000 0.000 0.280 121 R C -1.882 174.418 176.300 -0.000 0.000 1.077 121 R CA -1.031 55.069 56.100 -0.000 0.000 1.065 121 R CB -0.233 30.067 30.300 -0.000 0.000 1.003 121 R HN 0.516 8.786 8.270 -0.000 0.000 0.470 122 P HA 0.109 4.529 4.420 -0.000 0.000 0.286 122 P C -0.800 176.500 177.300 -0.000 0.000 1.278 122 P CA -0.138 62.962 63.100 -0.000 0.000 0.785 122 P CB 0.532 32.232 31.700 -0.000 0.000 1.269 123 T N -1.948 112.606 114.554 -0.000 0.000 3.865 123 T HA 0.200 4.550 4.350 -0.000 0.000 0.234 123 T C -0.207 174.493 174.700 -0.000 0.000 0.584 123 T CA -0.576 61.524 62.100 -0.000 0.000 1.058 123 T CB -0.727 68.141 68.868 -0.000 0.000 1.174 123 T HN 0.093 8.333 8.240 -0.000 0.000 0.514 124 V N 0.000 119.914 119.914 -0.000 0.000 0.000 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 124 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 124 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 124 V HN 0.000 8.190 8.190 -0.000 0.000 0.000