============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 -1.611 2.134 6.145 -99.200 -91.000 HIS 11 0.900 1.497 1.139 2.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A18 ASN 1 H -0.02 0.00 -0.80 -0.55 8.53 7.17 2j15A18 ASN 1 HA -0.01 0.20 0.15 -0.75 4.76 4.35 2j15A18 ASN 1 HB2 -0.01 0.03 -0.01 -0.04 2.88 2.85 2j15A18 ASN 1 HB3 -0.01 0.08 -0.02 -0.04 2.79 2.81 2j15A18 ASN 1 HD21 -0.01 0.03 -0.13 -0.04 7.03 6.88 2j15A18 ASN 1 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.56 2j15A18 GLY 2 H -0.01 -0.06 0.06 -0.55 8.43 7.87 2j15A18 GLY 2 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 2j15A18 GLY 2 HA3 -0.00 0.15 0.48 -0.51 4.01 4.13 2j15A18 VAL 3 H 0.00 0.20 0.09 -0.55 8.24 7.98 2j15A18 VAL 3 HA 0.02 0.07 0.51 -0.75 4.13 3.97 2j15A18 VAL 3 HB 0.02 0.02 -0.01 -0.04 2.12 2.10 2j15A18 VAL 3 HG13 0.01 0.02 0.03 -0.04 0.97 0.98 2j15A18 VAL 3 HG23 0.03 0.02 -0.19 -0.04 0.95 0.78 2j15A18 CYS 4 H 0.07 0.66 0.24 -0.55 8.50 8.91 2j15A18 CYS 4 HA 0.01 0.16 0.94 -0.75 4.58 4.93 2j15A18 CYS 4 HB2 0.07 0.08 0.25 -0.04 2.97 3.32 2j15A18 CYS 4 HB3 0.02 0.04 0.05 -0.04 2.97 3.04 2j15A18 CYS 5 H -0.01 0.22 0.16 -0.55 8.50 8.32 2j15A18 CYS 5 HA -0.11 0.18 0.97 -0.75 4.58 4.86 2j15A18 CYS 5 HB2 -0.02 -0.01 0.00 -0.04 2.97 2.91 2j15A18 CYS 5 HB3 -0.04 0.07 -0.04 -0.04 2.97 2.91 2j15A18 GLY 6 H -0.31 0.45 0.09 -0.55 8.43 8.11 2j15A18 GLY 6 HA2 -0.31 0.03 0.36 -0.51 4.01 3.57 2j15A18 GLY 6 HA3 -0.12 0.25 0.92 -0.51 4.01 4.56 2j15A18 TYR 7 H -0.81 0.21 0.13 -0.55 8.29 7.27 2j15A18 TYR 7 HA -0.03 0.15 0.49 -0.75 4.56 4.41 2j15A18 TYR 7 HB2 -0.04 0.05 0.21 -0.04 3.06 3.24 2j15A18 TYR 7 HB3 -0.03 0.03 0.13 -0.04 2.98 3.06 2j15A18 TYR 7 HD2 -0.06 -0.00 -0.03 -0.04 7.15 7.01 2j15A18 TYR 7 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.71 2j15A18 LYS 8 H 0.01 0.77 -0.18 -0.55 8.42 8.47 2j15A18 LYS 8 HA 0.01 0.03 0.23 -0.75 4.32 3.83 2j15A18 LYS 8 HB2 0.05 0.22 -0.05 -0.04 1.87 2.05 2j15A18 LYS 8 HB3 0.03 -0.02 0.22 -0.04 1.79 1.97 2j15A18 LYS 8 HG2 0.02 0.00 0.04 -0.04 1.46 1.47 2j15A18 LYS 8 HG3 0.03 -0.03 -0.11 -0.04 1.46 1.31 2j15A18 LYS 8 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2j15A18 LYS 8 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2j15A18 LYS 8 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2j15A18 LYS 8 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2j15A18 LEU 9 H -0.01 -0.02 -0.59 -0.55 8.37 7.21 2j15A18 LEU 9 HA 0.02 0.12 0.63 -0.75 4.35 4.37 2j15A18 LEU 9 HB2 0.12 0.15 -0.22 -0.04 1.64 1.64 2j15A18 LEU 9 HB3 0.37 -0.07 -0.10 -0.04 1.64 1.79 2j15A18 LEU 9 HG 0.06 0.09 -0.26 -0.04 1.64 1.48 2j15A18 LEU 9 HD13 0.03 0.02 0.07 -0.04 0.93 1.02 2j15A18 LEU 9 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2j15A18 CYS 10 H -0.01 0.19 0.09 -0.55 8.50 8.22 2j15A18 CYS 10 HA -0.08 0.15 0.80 -0.75 4.58 4.70 2j15A18 CYS 10 HB2 0.01 0.03 0.02 -0.04 2.97 2.98 2j15A18 CYS 10 HB3 0.01 -0.01 -0.19 -0.04 2.97 2.74 2j15A18 HIS 11 H 0.15 1.00 0.34 -0.55 8.41 9.36 2j15A18 HIS 11 HA 0.00 0.17 0.52 -0.75 4.63 4.57 2j15A18 HIS 11 HB2 0.02 0.01 0.08 -0.04 3.26 3.33 2j15A18 HIS 11 HB3 0.04 0.09 -0.19 -0.04 3.20 3.10 2j15A18 HIS 11 HD2 0.12 0.02 -0.04 -0.04 6.97 7.02 2j15A18 HIS 11 HE1 -0.20 -0.03 -0.04 -0.04 7.75 7.44 2j15A18 CYS 13 H -0.04 0.61 0.30 -0.55 8.50 8.83 2j15A18 CYS 13 HA -0.15 -0.00 0.10 -0.75 4.58 3.77 2j15A18 CYS 13 HB2 -0.03 -0.02 0.12 -0.04 2.97 3.00 2j15A18 CYS 13 HB3 -0.04 -0.00 -0.05 -0.04 2.97 2.84 2j15A18 ALA 14 H -0.04 0.01 0.19 -0.55 8.40 8.01 2j15A18 ALA 14 HA -0.04 0.20 0.56 -0.75 4.34 4.31 2j15A18 ALA 14 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 2j15A18 GLY 15 H -0.03 0.18 0.08 -0.55 8.43 8.11 2j15A18 GLY 15 HA2 -0.01 0.18 0.36 -0.51 4.01 4.03 2j15A18 GLY 15 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71