============================================================================= 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 -2.087 1.435 6.754 -99.200 -91.000 HIS 11 0.900 2.242 2.267 1.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A21 ASN 1 H -0.00 0.74 -0.13 -0.55 8.53 8.59 2j15A21 ASN 1 HA -0.00 0.06 0.28 -0.75 4.76 4.34 2j15A21 ASN 1 HB2 -0.00 0.00 -0.05 -0.04 2.88 2.79 2j15A21 ASN 1 HB3 -0.00 0.00 -0.18 -0.04 2.79 2.56 2j15A21 ASN 1 HD21 -0.00 0.03 -0.15 -0.04 7.03 6.87 2j15A21 ASN 1 HD22 -0.00 0.01 -0.19 -0.04 7.74 7.52 2j15A21 GLY 2 H -0.00 -0.09 0.13 -0.55 8.43 7.92 2j15A21 GLY 2 HA2 -0.00 0.20 0.32 -0.51 4.01 4.01 2j15A21 GLY 2 HA3 -0.00 0.14 0.25 -0.51 4.01 3.89 2j15A21 VAL 3 H -0.00 0.21 0.13 -0.55 8.24 8.02 2j15A21 VAL 3 HA -0.01 0.12 0.58 -0.75 4.13 4.07 2j15A21 VAL 3 HB -0.00 -0.02 0.22 -0.04 2.12 2.27 2j15A21 VAL 3 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.76 2j15A21 VAL 3 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 2j15A21 CYS 4 H -0.02 0.66 0.29 -0.55 8.50 8.88 2j15A21 CYS 4 HA -0.01 0.16 0.97 -0.75 4.58 4.95 2j15A21 CYS 4 HB2 -0.03 0.05 0.18 -0.04 2.97 3.13 2j15A21 CYS 4 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 2j15A21 CYS 5 H -0.01 0.23 0.14 -0.55 8.50 8.32 2j15A21 CYS 5 HA -0.01 0.19 0.93 -0.75 4.58 4.93 2j15A21 CYS 5 HB2 -0.00 0.04 0.10 -0.04 2.97 3.07 2j15A21 CYS 5 HB3 -0.00 -0.00 -0.14 -0.04 2.97 2.78 2j15A21 GLY 6 H -0.02 0.59 0.15 -0.55 8.43 8.60 2j15A21 GLY 6 HA2 -0.03 -0.00 0.39 -0.51 4.01 3.86 2j15A21 GLY 6 HA3 -0.01 0.26 0.97 -0.51 4.01 4.71 2j15A21 TYR 7 H -0.09 0.19 0.12 -0.55 8.29 7.96 2j15A21 TYR 7 HA 0.00 0.15 0.52 -0.75 4.56 4.48 2j15A21 TYR 7 HB2 0.00 0.05 0.21 -0.04 3.06 3.29 2j15A21 TYR 7 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 2j15A21 TYR 7 HD2 0.00 0.02 0.07 -0.04 7.15 7.20 2j15A21 TYR 7 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 2j15A21 LYS 8 H 0.00 0.71 -0.09 -0.55 8.42 8.48 2j15A21 LYS 8 HA 0.00 0.02 0.23 -0.75 4.32 3.82 2j15A21 LYS 8 HB2 0.01 0.24 0.20 -0.04 1.87 2.28 2j15A21 LYS 8 HB3 0.00 -0.02 0.23 -0.04 1.79 1.96 2j15A21 LYS 8 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 2j15A21 LYS 8 HG3 0.01 0.01 -0.36 -0.04 1.46 1.08 2j15A21 LYS 8 HD2 0.00 0.00 0.05 -0.04 1.69 1.70 2j15A21 LYS 8 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2j15A21 LYS 8 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2j15A21 LYS 8 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2j15A21 LEU 9 H -0.00 0.01 -0.55 -0.55 8.37 7.28 2j15A21 LEU 9 HA 0.00 0.13 0.64 -0.75 4.35 4.37 2j15A21 LEU 9 HB2 0.01 0.17 -0.25 -0.04 1.64 1.53 2j15A21 LEU 9 HB3 0.01 -0.10 -0.11 -0.04 1.64 1.41 2j15A21 LEU 9 HG 0.01 0.06 -0.30 -0.04 1.64 1.36 2j15A21 LEU 9 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 2j15A21 LEU 9 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2j15A21 CYS 10 H 0.00 0.20 0.09 -0.55 8.50 8.25 2j15A21 CYS 10 HA 0.00 0.23 0.93 -0.75 4.58 4.99 2j15A21 CYS 10 HB2 0.00 0.02 0.04 -0.04 2.97 2.99 2j15A21 CYS 10 HB3 0.00 -0.01 -0.16 -0.04 2.97 2.76 2j15A21 HIS 11 H 0.00 0.95 0.35 -0.55 8.41 9.17 2j15A21 HIS 11 HA -0.00 0.19 0.60 -0.75 4.63 4.67 2j15A21 HIS 11 HB2 -0.00 0.05 0.08 -0.04 3.26 3.35 2j15A21 HIS 11 HB3 -0.00 -0.00 -0.31 -0.04 3.20 2.84 2j15A21 HIS 11 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2j15A21 HIS 11 HE1 0.00 0.01 -0.01 -0.04 7.75 7.70 2j15A21 CYS 13 H -0.02 0.76 0.36 -0.55 8.50 9.06 2j15A21 CYS 13 HA -0.02 0.03 0.12 -0.75 4.58 3.95 2j15A21 CYS 13 HB2 -0.01 -0.07 -0.01 -0.04 2.97 2.84 2j15A21 CYS 13 HB3 -0.01 0.03 -0.05 -0.04 2.97 2.90 2j15A21 ALA 14 H -0.01 0.10 0.22 -0.55 8.40 8.16 2j15A21 ALA 14 HA -0.00 -0.06 0.34 -0.75 4.34 3.86 2j15A21 ALA 14 HB3 -0.00 0.00 0.29 -0.04 1.41 1.65 2j15A21 GLY 15 H -0.00 0.16 0.23 -0.55 8.43 8.27 2j15A21 GLY 15 HA2 -0.00 0.41 0.42 -0.51 4.01 4.32 2j15A21 GLY 15 HA3 -0.00 0.10 0.36 -0.51 4.01 3.96