============================================================================= 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 -1.352 1.624 6.562 -99.200 -91.000 HIS 11 0.900 1.405 1.345 1.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A16 ASN 1 H -0.01 0.21 -0.18 -0.55 8.53 8.00 2j15A16 ASN 1 HA -0.00 0.19 0.17 -0.75 4.76 4.36 2j15A16 ASN 1 HB2 -0.00 0.17 0.02 -0.04 2.88 3.03 2j15A16 ASN 1 HB3 -0.01 -0.12 -0.01 -0.04 2.79 2.60 2j15A16 ASN 1 HD21 -0.01 -0.04 -0.10 -0.04 7.03 6.84 2j15A16 ASN 1 HD22 -0.01 0.00 -0.09 -0.04 7.74 7.60 2j15A16 GLY 2 H -0.02 -0.01 0.02 -0.55 8.43 7.86 2j15A16 GLY 2 HA2 -0.03 0.08 0.24 -0.51 4.01 3.79 2j15A16 GLY 2 HA3 -0.02 0.24 0.74 -0.51 4.01 4.46 2j15A16 VAL 3 H -0.03 0.20 0.10 -0.55 8.24 7.96 2j15A16 VAL 3 HA -0.07 0.12 0.59 -0.75 4.13 4.02 2j15A16 VAL 3 HB -0.03 0.01 0.03 -0.04 2.12 2.09 2j15A16 VAL 3 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2j15A16 VAL 3 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 2j15A16 CYS 4 H -0.18 0.70 0.28 -0.55 8.50 8.74 2j15A16 CYS 4 HA -0.11 0.16 0.95 -0.75 4.58 4.82 2j15A16 CYS 4 HB2 -0.32 0.09 0.25 -0.04 2.97 2.95 2j15A16 CYS 4 HB3 -0.18 0.04 -0.01 -0.04 2.97 2.77 2j15A16 CYS 5 H -0.09 0.22 0.14 -0.55 8.50 8.23 2j15A16 CYS 5 HA -0.05 0.15 0.82 -0.75 4.58 4.74 2j15A16 CYS 5 HB2 -0.04 0.04 0.11 -0.04 2.97 3.04 2j15A16 CYS 5 HB3 -0.02 0.01 -0.11 -0.04 2.97 2.81 2j15A16 GLY 6 H -0.11 0.45 0.04 -0.55 8.43 8.26 2j15A16 GLY 6 HA2 -0.28 0.01 0.37 -0.51 4.01 3.60 2j15A16 GLY 6 HA3 -0.10 0.26 0.95 -0.51 4.01 4.61 2j15A16 TYR 7 H -0.78 0.20 0.12 -0.55 8.29 7.27 2j15A16 TYR 7 HA 0.02 0.13 0.45 -0.75 4.56 4.40 2j15A16 TYR 7 HB2 0.01 0.05 0.21 -0.04 3.06 3.28 2j15A16 TYR 7 HB3 0.01 0.03 0.13 -0.04 2.98 3.11 2j15A16 TYR 7 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 2j15A16 TYR 7 HE2 -0.07 0.02 -0.02 -0.04 6.85 6.73 2j15A16 LYS 8 H 0.06 0.83 0.01 -0.55 8.42 8.77 2j15A16 LYS 8 HA 0.05 0.03 0.24 -0.75 4.32 3.88 2j15A16 LYS 8 HB2 0.09 0.22 -0.08 -0.04 1.87 2.06 2j15A16 LYS 8 HB3 0.06 -0.02 0.22 -0.04 1.79 2.01 2j15A16 LYS 8 HG2 0.06 -0.03 -0.09 -0.04 1.46 1.36 2j15A16 LYS 8 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 2j15A16 LYS 8 HD2 0.03 0.00 0.05 -0.04 1.69 1.73 2j15A16 LYS 8 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2j15A16 LYS 8 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 2j15A16 LYS 8 HE3 0.03 0.00 0.06 -0.04 2.99 3.05 2j15A16 LEU 9 H 0.09 -0.02 -0.58 -0.55 8.37 7.31 2j15A16 LEU 9 HA 0.10 0.13 0.65 -0.75 4.35 4.47 2j15A16 LEU 9 HB2 0.19 0.16 -0.24 -0.04 1.64 1.70 2j15A16 LEU 9 HB3 0.44 -0.09 -0.10 -0.04 1.64 1.85 2j15A16 LEU 9 HG 0.17 0.04 -0.36 -0.04 1.64 1.44 2j15A16 LEU 9 HD13 0.07 0.03 0.05 -0.04 0.93 1.04 2j15A16 LEU 9 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.87 2j15A16 CYS 10 H 0.07 0.19 0.08 -0.55 8.50 8.29 2j15A16 CYS 10 HA 0.02 0.25 0.85 -0.75 4.58 4.94 2j15A16 CYS 10 HB2 0.03 0.02 0.04 -0.04 2.97 3.02 2j15A16 CYS 10 HB3 -0.01 -0.01 -0.18 -0.04 2.97 2.73 2j15A16 HIS 11 H -0.15 0.89 0.35 -0.55 8.41 8.94 2j15A16 HIS 11 HA 0.00 0.18 0.51 -0.75 4.63 4.57 2j15A16 HIS 11 HB2 0.02 0.00 0.07 -0.04 3.26 3.32 2j15A16 HIS 11 HB3 0.04 0.09 -0.21 -0.04 3.20 3.07 2j15A16 HIS 11 HD2 0.01 0.00 -0.05 -0.04 6.97 6.89 2j15A16 HIS 11 HE1 -0.45 -0.10 0.01 -0.04 7.75 7.16 2j15A16 CYS 13 H -0.08 0.69 0.21 -0.55 8.50 8.77 2j15A16 CYS 13 HA -0.12 0.00 0.05 -0.75 4.58 3.75 2j15A16 CYS 13 HB2 -0.05 -0.04 -0.05 -0.04 2.97 2.78 2j15A16 CYS 13 HB3 -0.09 0.01 0.04 -0.04 2.97 2.89 2j15A16 ALA 14 H -0.03 -0.01 0.15 -0.55 8.40 7.97 2j15A16 ALA 14 HA 0.00 0.22 0.66 -0.75 4.34 4.47 2j15A16 ALA 14 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2j15A16 GLY 15 H 0.00 0.17 0.01 -0.55 8.43 8.07 2j15A16 GLY 15 HA2 0.01 0.13 0.26 -0.51 4.01 3.90 2j15A16 GLY 15 HA3 0.01 0.04 0.20 -0.51 4.01 3.74