============================================================================= 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 -2.095 1.006 6.513 -99.200 -91.000 HIS 11 0.900 1.880 0.411 1.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A4 ASN 1 H 0.01 0.57 -0.20 -0.55 8.53 8.36 2j15A4 ASN 1 HA -0.00 0.20 0.14 -0.75 4.76 4.34 2j15A4 ASN 1 HB2 0.01 -0.03 -0.17 -0.04 2.88 2.65 2j15A4 ASN 1 HB3 -0.00 -0.01 -0.17 -0.04 2.79 2.56 2j15A4 ASN 1 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 2j15A4 ASN 1 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.66 2j15A4 GLY 2 H 0.01 0.50 0.18 -0.55 8.43 8.57 2j15A4 GLY 2 HA2 -0.01 0.22 0.95 -0.51 4.01 4.66 2j15A4 GLY 2 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.77 2j15A4 VAL 3 H -0.02 0.17 0.10 -0.55 8.24 7.94 2j15A4 VAL 3 HA -0.03 0.11 0.50 -0.75 4.13 3.95 2j15A4 VAL 3 HB -0.04 0.02 0.04 -0.04 2.12 2.10 2j15A4 VAL 3 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 2j15A4 VAL 3 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 2j15A4 CYS 4 H -0.13 0.58 0.23 -0.55 8.50 8.62 2j15A4 CYS 4 HA -0.14 0.17 0.96 -0.75 4.58 4.82 2j15A4 CYS 4 HB2 -0.49 0.03 0.20 -0.04 2.97 2.68 2j15A4 CYS 4 HB3 -0.20 0.00 -0.01 -0.04 2.97 2.72 2j15A4 CYS 5 H -0.15 0.25 0.13 -0.55 8.50 8.18 2j15A4 CYS 5 HA -0.22 0.18 0.92 -0.75 4.58 4.71 2j15A4 CYS 5 HB2 -0.09 0.04 0.08 -0.04 2.97 2.96 2j15A4 CYS 5 HB3 -0.08 0.00 -0.11 -0.04 2.97 2.74 2j15A4 GLY 6 H -0.27 0.49 0.08 -0.55 8.43 8.19 2j15A4 GLY 6 HA2 -0.38 0.00 0.35 -0.51 4.01 3.48 2j15A4 GLY 6 HA3 -0.16 0.24 0.89 -0.51 4.01 4.47 2j15A4 TYR 7 H -0.88 0.20 0.11 -0.55 8.29 7.17 2j15A4 TYR 7 HA 0.01 0.13 0.47 -0.75 4.56 4.42 2j15A4 TYR 7 HB2 0.02 0.05 0.19 -0.04 3.06 3.28 2j15A4 TYR 7 HB3 0.02 0.03 0.12 -0.04 2.98 3.11 2j15A4 TYR 7 HD2 0.04 0.01 -0.01 -0.04 7.15 7.15 2j15A4 TYR 7 HE2 0.09 0.01 -0.04 -0.04 6.85 6.88 2j15A4 LYS 8 H 0.04 0.80 0.14 -0.55 8.42 8.84 2j15A4 LYS 8 HA 0.03 0.03 0.23 -0.75 4.32 3.86 2j15A4 LYS 8 HB2 0.04 -0.02 0.16 -0.04 1.87 2.01 2j15A4 LYS 8 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 2j15A4 LYS 8 HG2 0.09 0.04 -0.34 -0.04 1.46 1.20 2j15A4 LYS 8 HG3 0.08 0.03 0.09 -0.04 1.46 1.62 2j15A4 LYS 8 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 2j15A4 LYS 8 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2j15A4 LYS 8 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2j15A4 LYS 8 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 2j15A4 LEU 9 H 0.05 -0.00 -0.63 -0.55 8.37 7.24 2j15A4 LEU 9 HA 0.07 0.11 0.61 -0.75 4.35 4.39 2j15A4 LEU 9 HB2 0.20 0.17 -0.20 -0.04 1.64 1.77 2j15A4 LEU 9 HB3 0.52 -0.08 -0.11 -0.04 1.64 1.93 2j15A4 LEU 9 HG 0.20 0.04 -0.30 -0.04 1.64 1.54 2j15A4 LEU 9 HD13 0.08 0.03 0.07 -0.04 0.93 1.07 2j15A4 LEU 9 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 2j15A4 CYS 10 H 0.02 0.20 0.10 -0.55 8.50 8.27 2j15A4 CYS 10 HA -0.18 0.29 1.02 -0.75 4.58 4.96 2j15A4 CYS 10 HB2 -0.02 0.01 0.03 -0.04 2.97 2.95 2j15A4 CYS 10 HB3 -0.07 -0.01 -0.17 -0.04 2.97 2.68 2j15A4 HIS 11 H -0.40 0.95 0.32 -0.55 8.41 8.73 2j15A4 HIS 11 HA 0.01 0.21 0.69 -0.75 4.63 4.80 2j15A4 HIS 11 HB2 0.03 0.00 0.08 -0.04 3.26 3.34 2j15A4 HIS 11 HB3 0.06 0.05 -0.16 -0.04 3.20 3.10 2j15A4 HIS 11 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.84 2j15A4 HIS 11 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 2j15A4 CYS 13 H 0.04 0.87 0.30 -0.55 8.50 9.16 2j15A4 CYS 13 HA 0.06 -0.11 0.21 -0.75 4.58 3.99 2j15A4 CYS 13 HB2 0.03 -0.08 0.05 -0.04 2.97 2.93 2j15A4 CYS 13 HB3 0.05 0.02 -0.05 -0.04 2.97 2.94 2j15A4 ALA 14 H 0.02 0.15 0.10 -0.55 8.40 8.13 2j15A4 ALA 14 HA 0.01 0.01 0.49 -0.75 4.34 4.10 2j15A4 ALA 14 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 2j15A4 GLY 15 H 0.01 0.14 0.17 -0.55 8.43 8.20 2j15A4 GLY 15 HA2 0.01 0.12 0.36 -0.51 4.01 3.99 2j15A4 GLY 15 HA3 0.00 0.01 0.21 -0.51 4.01 3.73