============================================================================= 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 -1.548 2.191 5.912 -99.200 -91.000 HIS 11 0.900 3.262 3.681 0.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A13 ASN 1 H 0.00 0.20 -0.60 -0.55 8.53 7.59 2j15A13 ASN 1 HA -0.00 0.21 0.17 -0.75 4.76 4.39 2j15A13 ASN 1 HB2 -0.00 0.02 -0.13 -0.04 2.88 2.73 2j15A13 ASN 1 HB3 0.00 0.08 -0.01 -0.04 2.79 2.82 2j15A13 ASN 1 HD21 0.00 0.07 -0.03 -0.04 7.03 7.03 2j15A13 ASN 1 HD22 0.00 0.00 -0.08 -0.04 7.74 7.63 2j15A13 GLY 2 H -0.00 -0.07 0.09 -0.55 8.43 7.90 2j15A13 GLY 2 HA2 -0.01 0.11 0.30 -0.51 4.01 3.91 2j15A13 GLY 2 HA3 -0.01 0.17 0.40 -0.51 4.01 4.06 2j15A13 VAL 3 H -0.01 0.23 0.10 -0.55 8.24 8.02 2j15A13 VAL 3 HA -0.01 0.14 0.63 -0.75 4.13 4.14 2j15A13 VAL 3 HB -0.02 0.02 -0.07 -0.04 2.12 2.01 2j15A13 VAL 3 HG13 -0.01 0.00 -0.01 -0.04 0.97 0.92 2j15A13 VAL 3 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2j15A13 CYS 4 H 0.01 0.67 0.20 -0.55 8.50 8.83 2j15A13 CYS 4 HA -0.02 0.17 0.96 -0.75 4.58 4.94 2j15A13 CYS 4 HB2 -0.00 0.11 0.29 -0.04 2.97 3.32 2j15A13 CYS 4 HB3 -0.04 0.04 0.00 -0.04 2.97 2.94 2j15A13 CYS 5 H -0.03 0.23 0.14 -0.55 8.50 8.29 2j15A13 CYS 5 HA -0.06 0.19 0.93 -0.75 4.58 4.88 2j15A13 CYS 5 HB2 -0.02 0.05 0.08 -0.04 2.97 3.03 2j15A13 CYS 5 HB3 -0.02 -0.00 -0.19 -0.04 2.97 2.72 2j15A13 GLY 6 H -0.22 0.54 0.17 -0.55 8.43 8.38 2j15A13 GLY 6 HA2 -0.29 0.02 0.36 -0.51 4.01 3.59 2j15A13 GLY 6 HA3 -0.11 0.26 0.99 -0.51 4.01 4.64 2j15A13 TYR 7 H -0.77 0.19 0.13 -0.55 8.29 7.30 2j15A13 TYR 7 HA -0.00 0.15 0.49 -0.75 4.56 4.44 2j15A13 TYR 7 HB2 -0.00 0.05 0.21 -0.04 3.06 3.28 2j15A13 TYR 7 HB3 -0.01 0.03 0.12 -0.04 2.98 3.08 2j15A13 TYR 7 HD2 -0.01 0.00 -0.03 -0.04 7.15 7.07 2j15A13 TYR 7 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2j15A13 LYS 8 H 0.05 0.78 -0.20 -0.55 8.42 8.49 2j15A13 LYS 8 HA 0.05 0.03 0.22 -0.75 4.32 3.86 2j15A13 LYS 8 HB2 0.09 0.22 0.03 -0.04 1.87 2.16 2j15A13 LYS 8 HB3 0.05 -0.02 0.20 -0.04 1.79 1.97 2j15A13 LYS 8 HG2 0.04 0.01 0.02 -0.04 1.46 1.48 2j15A13 LYS 8 HG3 0.06 -0.05 -0.19 -0.04 1.46 1.24 2j15A13 LYS 8 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 2j15A13 LYS 8 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2j15A13 LYS 8 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 2j15A13 LYS 8 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2j15A13 LEU 9 H 0.08 0.00 -0.58 -0.55 8.37 7.32 2j15A13 LEU 9 HA 0.09 0.12 0.61 -0.75 4.35 4.41 2j15A13 LEU 9 HB2 0.20 0.15 -0.23 -0.04 1.64 1.71 2j15A13 LEU 9 HB3 0.52 -0.07 -0.13 -0.04 1.64 1.92 2j15A13 LEU 9 HG 0.19 0.11 -0.22 -0.04 1.64 1.68 2j15A13 LEU 9 HD13 0.08 -0.00 0.08 -0.04 0.93 1.04 2j15A13 LEU 9 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 2j15A13 CYS 10 H 0.05 0.19 0.09 -0.55 8.50 8.29 2j15A13 CYS 10 HA -0.01 0.18 0.86 -0.75 4.58 4.86 2j15A13 CYS 10 HB2 0.02 0.02 0.03 -0.04 2.97 3.00 2j15A13 CYS 10 HB3 0.00 -0.02 -0.18 -0.04 2.97 2.73 2j15A13 HIS 11 H 0.04 0.99 0.35 -0.55 8.41 9.25 2j15A13 HIS 11 HA 0.01 0.19 0.59 -0.75 4.63 4.67 2j15A13 HIS 11 HB2 0.05 0.06 -0.22 -0.04 3.26 3.10 2j15A13 HIS 11 HB3 -0.05 0.02 0.07 -0.04 3.20 3.19 2j15A13 HIS 11 HD2 0.08 0.02 0.00 -0.04 6.97 7.02 2j15A13 HIS 11 HE1 0.02 0.01 -0.01 -0.04 7.75 7.71 2j15A13 CYS 13 H 0.02 0.49 0.22 -0.55 8.50 8.68 2j15A13 CYS 13 HA 0.05 0.01 0.06 -0.75 4.58 3.95 2j15A13 CYS 13 HB2 0.01 -0.13 0.01 -0.04 2.97 2.82 2j15A13 CYS 13 HB3 0.01 0.03 0.01 -0.04 2.97 2.98 2j15A13 ALA 14 H 0.02 -0.06 0.14 -0.55 8.40 7.95 2j15A13 ALA 14 HA 0.03 0.16 0.47 -0.75 4.34 4.25 2j15A13 ALA 14 HB3 0.01 0.06 0.07 -0.04 1.41 1.50 2j15A13 GLY 15 H 0.01 0.19 0.09 -0.55 8.43 8.17 2j15A13 GLY 15 HA2 0.00 0.18 0.39 -0.51 4.01 4.07 2j15A13 GLY 15 HA3 -0.00 0.05 0.20 -0.51 4.01 3.74