============================================================================= 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 -1.309 2.065 6.372 -99.200 -91.000 HIS 11 0.900 1.634 1.289 1.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A9 ASN 1 H -0.02 0.22 0.06 -0.55 8.53 8.24 2j15A9 ASN 1 HA -0.01 0.21 0.19 -0.75 4.76 4.39 2j15A9 ASN 1 HB2 -0.01 0.01 -0.13 -0.04 2.88 2.72 2j15A9 ASN 1 HB3 -0.01 0.16 -0.01 -0.04 2.79 2.89 2j15A9 ASN 1 HD21 -0.01 0.12 -0.05 -0.04 7.03 7.05 2j15A9 ASN 1 HD22 -0.02 -0.02 -0.09 -0.04 7.74 7.58 2j15A9 GLY 2 H -0.01 -0.05 0.08 -0.55 8.43 7.89 2j15A9 GLY 2 HA2 -0.00 0.10 0.26 -0.51 4.01 3.86 2j15A9 GLY 2 HA3 -0.00 0.22 0.58 -0.51 4.01 4.30 2j15A9 VAL 3 H 0.00 0.22 0.11 -0.55 8.24 8.02 2j15A9 VAL 3 HA 0.02 0.18 0.66 -0.75 4.13 4.24 2j15A9 VAL 3 HB 0.01 0.02 0.03 -0.04 2.12 2.14 2j15A9 VAL 3 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2j15A9 VAL 3 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.76 2j15A9 CYS 4 H 0.08 0.87 0.42 -0.55 8.50 9.32 2j15A9 CYS 4 HA 0.01 0.16 0.94 -0.75 4.58 4.93 2j15A9 CYS 4 HB2 0.07 0.05 0.17 -0.04 2.97 3.22 2j15A9 CYS 4 HB3 0.02 0.05 -0.01 -0.04 2.97 2.99 2j15A9 CYS 5 H -0.02 0.22 0.15 -0.55 8.50 8.30 2j15A9 CYS 5 HA -0.12 0.19 0.87 -0.75 4.58 4.76 2j15A9 CYS 5 HB2 -0.04 0.05 0.10 -0.04 2.97 3.04 2j15A9 CYS 5 HB3 -0.05 -0.01 -0.16 -0.04 2.97 2.71 2j15A9 GLY 6 H -0.36 0.59 0.15 -0.55 8.43 8.27 2j15A9 GLY 6 HA2 -0.39 0.01 0.38 -0.51 4.01 3.50 2j15A9 GLY 6 HA3 -0.14 0.25 0.95 -0.51 4.01 4.56 2j15A9 TYR 7 H -0.89 0.19 0.12 -0.55 8.29 7.16 2j15A9 TYR 7 HA -0.03 0.14 0.46 -0.75 4.56 4.37 2j15A9 TYR 7 HB2 -0.03 0.05 0.20 -0.04 3.06 3.24 2j15A9 TYR 7 HB3 -0.03 0.03 0.12 -0.04 2.98 3.07 2j15A9 TYR 7 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.03 2j15A9 TYR 7 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.74 2j15A9 LYS 8 H -0.00 0.82 -0.08 -0.55 8.42 8.60 2j15A9 LYS 8 HA 0.01 0.03 0.23 -0.75 4.32 3.83 2j15A9 LYS 8 HB2 0.04 -0.03 -0.14 -0.04 1.87 1.69 2j15A9 LYS 8 HB3 0.05 0.19 0.16 -0.04 1.79 2.15 2j15A9 LYS 8 HG2 0.02 -0.02 0.18 -0.04 1.46 1.60 2j15A9 LYS 8 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2j15A9 LYS 8 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 2j15A9 LYS 8 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2j15A9 LYS 8 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2j15A9 LYS 8 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2j15A9 LEU 9 H -0.05 0.01 -0.55 -0.55 8.37 7.23 2j15A9 LEU 9 HA 0.00 0.13 0.62 -0.75 4.35 4.35 2j15A9 LEU 9 HB2 0.13 0.17 -0.26 -0.04 1.64 1.64 2j15A9 LEU 9 HB3 0.27 -0.09 -0.13 -0.04 1.64 1.65 2j15A9 LEU 9 HG 0.02 0.07 -0.30 -0.04 1.64 1.38 2j15A9 LEU 9 HD13 0.03 -0.00 0.06 -0.04 0.93 0.98 2j15A9 LEU 9 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 2j15A9 CYS 10 H -0.02 0.20 0.09 -0.55 8.50 8.21 2j15A9 CYS 10 HA -0.09 0.22 0.87 -0.75 4.58 4.83 2j15A9 CYS 10 HB2 0.00 0.02 0.03 -0.04 2.97 2.99 2j15A9 CYS 10 HB3 0.00 -0.01 -0.17 -0.04 2.97 2.75 2j15A9 HIS 11 H 0.13 0.90 0.35 -0.55 8.41 9.24 2j15A9 HIS 11 HA 0.00 0.17 0.52 -0.75 4.63 4.57 2j15A9 HIS 11 HB2 0.01 0.01 0.08 -0.04 3.26 3.33 2j15A9 HIS 11 HB3 0.03 0.09 -0.21 -0.04 3.20 3.06 2j15A9 HIS 11 HD2 0.10 0.02 -0.04 -0.04 6.97 7.00 2j15A9 HIS 11 HE1 -0.18 -0.02 -0.05 -0.04 7.75 7.46 2j15A9 CYS 13 H -0.03 0.54 0.19 -0.55 8.50 8.65 2j15A9 CYS 13 HA -0.08 0.01 0.04 -0.75 4.58 3.79 2j15A9 CYS 13 HB2 -0.03 -0.13 0.02 -0.04 2.97 2.79 2j15A9 CYS 13 HB3 -0.02 0.03 -0.02 -0.04 2.97 2.92 2j15A9 ALA 14 H -0.04 -0.09 0.13 -0.55 8.40 7.85 2j15A9 ALA 14 HA -0.05 0.13 0.44 -0.75 4.34 4.10 2j15A9 ALA 14 HB3 -0.03 0.06 0.06 -0.04 1.41 1.45 2j15A9 GLY 15 H -0.04 0.12 0.09 -0.55 8.43 8.05 2j15A9 GLY 15 HA2 -0.02 0.16 0.32 -0.51 4.01 3.96 2j15A9 GLY 15 HA3 -0.02 0.03 0.22 -0.51 4.01 3.73