============================================================================= 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 -2.605 1.434 7.437 -99.200 -91.000 HIS 11 0.900 2.952 4.242 0.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A7 ASN 1 H -0.03 0.18 -0.50 -0.55 8.53 7.64 2j15A7 ASN 1 HA -0.02 0.21 0.15 -0.75 4.76 4.36 2j15A7 ASN 1 HB2 -0.01 0.04 -0.05 -0.04 2.88 2.81 2j15A7 ASN 1 HB3 -0.01 0.09 -0.05 -0.04 2.79 2.77 2j15A7 ASN 1 HD21 -0.01 0.05 -0.17 -0.04 7.03 6.85 2j15A7 ASN 1 HD22 -0.02 -0.01 -0.16 -0.04 7.74 7.51 2j15A7 GLY 2 H -0.04 -0.06 0.09 -0.55 8.43 7.88 2j15A7 GLY 2 HA2 -0.02 0.13 0.39 -0.51 4.01 4.00 2j15A7 GLY 2 HA3 -0.03 0.13 0.29 -0.51 4.01 3.90 2j15A7 VAL 3 H -0.03 0.24 0.11 -0.55 8.24 8.01 2j15A7 VAL 3 HA -0.06 0.14 0.69 -0.75 4.13 4.15 2j15A7 VAL 3 HB -0.02 0.03 0.02 -0.04 2.12 2.10 2j15A7 VAL 3 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 2j15A7 VAL 3 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 2j15A7 CYS 4 H -0.03 0.68 0.24 -0.55 8.50 8.85 2j15A7 CYS 4 HA -0.02 0.17 0.97 -0.75 4.58 4.95 2j15A7 CYS 4 HB2 -0.02 0.10 0.28 -0.04 2.97 3.29 2j15A7 CYS 4 HB3 -0.03 0.04 0.00 -0.04 2.97 2.95 2j15A7 CYS 5 H -0.02 0.22 0.14 -0.55 8.50 8.29 2j15A7 CYS 5 HA -0.03 0.21 0.93 -0.75 4.58 4.93 2j15A7 CYS 5 HB2 -0.01 0.04 0.12 -0.04 2.97 3.08 2j15A7 CYS 5 HB3 -0.01 -0.02 -0.15 -0.04 2.97 2.75 2j15A7 GLY 6 H -0.14 0.72 0.21 -0.55 8.43 8.68 2j15A7 GLY 6 HA2 -0.35 -0.01 0.41 -0.51 4.01 3.55 2j15A7 GLY 6 HA3 -0.12 0.21 0.79 -0.51 4.01 4.38 2j15A7 TYR 7 H -0.80 0.18 0.10 -0.55 8.29 7.22 2j15A7 TYR 7 HA 0.00 0.13 0.46 -0.75 4.56 4.41 2j15A7 TYR 7 HB2 -0.00 0.05 0.19 -0.04 3.06 3.26 2j15A7 TYR 7 HB3 -0.00 0.02 0.12 -0.04 2.98 3.08 2j15A7 TYR 7 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 2j15A7 TYR 7 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 2j15A7 LYS 8 H 0.05 0.78 -0.03 -0.55 8.42 8.66 2j15A7 LYS 8 HA 0.04 0.03 0.22 -0.75 4.32 3.86 2j15A7 LYS 8 HB2 0.09 0.26 0.12 -0.04 1.87 2.30 2j15A7 LYS 8 HB3 0.05 -0.03 0.21 -0.04 1.79 1.98 2j15A7 LYS 8 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 2j15A7 LYS 8 HG3 0.06 -0.05 -0.21 -0.04 1.46 1.22 2j15A7 LYS 8 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2j15A7 LYS 8 HD3 0.04 0.03 -0.06 -0.04 1.68 1.65 2j15A7 LYS 8 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 2j15A7 LYS 8 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2j15A7 LEU 9 H 0.02 0.04 -0.46 -0.55 8.37 7.43 2j15A7 LEU 9 HA 0.06 0.14 0.63 -0.75 4.35 4.42 2j15A7 LEU 9 HB2 0.19 0.17 -0.27 -0.04 1.64 1.69 2j15A7 LEU 9 HB3 0.15 -0.12 -0.11 -0.04 1.64 1.52 2j15A7 LEU 9 HG 0.07 0.04 -0.31 -0.04 1.64 1.40 2j15A7 LEU 9 HD13 0.06 -0.01 0.05 -0.04 0.93 1.00 2j15A7 LEU 9 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 2j15A7 CYS 10 H 0.03 0.20 0.09 -0.55 8.50 8.28 2j15A7 CYS 10 HA 0.00 0.25 0.94 -0.75 4.58 5.02 2j15A7 CYS 10 HB2 0.02 0.02 0.03 -0.04 2.97 3.00 2j15A7 CYS 10 HB3 0.00 -0.02 -0.17 -0.04 2.97 2.75 2j15A7 HIS 11 H 0.04 0.92 0.35 -0.55 8.41 9.18 2j15A7 HIS 11 HA -0.01 0.18 0.55 -0.75 4.63 4.60 2j15A7 HIS 11 HB2 -0.01 0.07 -0.24 -0.04 3.26 3.04 2j15A7 HIS 11 HB3 -0.04 0.02 0.04 -0.04 3.20 3.17 2j15A7 HIS 11 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.90 2j15A7 HIS 11 HE1 0.01 0.00 0.02 -0.04 7.75 7.73 2j15A7 CYS 13 H -0.07 0.32 0.16 -0.55 8.50 8.36 2j15A7 CYS 13 HA -0.01 0.02 0.03 -0.75 4.58 3.86 2j15A7 CYS 13 HB2 -0.02 -0.09 -0.01 -0.04 2.97 2.81 2j15A7 CYS 13 HB3 -0.02 0.03 0.02 -0.04 2.97 2.97 2j15A7 ALA 14 H -0.04 -0.07 0.13 -0.55 8.40 7.87 2j15A7 ALA 14 HA -0.02 0.17 0.48 -0.75 4.34 4.23 2j15A7 ALA 14 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2j15A7 GLY 15 H -0.05 0.19 0.09 -0.55 8.43 8.11 2j15A7 GLY 15 HA2 -0.02 0.18 0.38 -0.51 4.01 4.04 2j15A7 GLY 15 HA3 -0.04 0.05 0.21 -0.51 4.01 3.72