============================================================================= 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 -2.300 1.585 7.085 -99.200 -91.000 HIS 11 0.900 3.178 3.901 0.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A20 ASN 1 H 0.00 0.00 -0.86 -0.55 8.53 7.13 2j15A20 ASN 1 HA -0.00 0.20 0.15 -0.75 4.76 4.34 2j15A20 ASN 1 HB2 -0.00 0.08 -0.01 -0.04 2.88 2.91 2j15A20 ASN 1 HB3 0.00 -0.06 -0.11 -0.04 2.79 2.58 2j15A20 ASN 1 HD21 -0.00 -0.03 -0.15 -0.04 7.03 6.81 2j15A20 ASN 1 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.65 2j15A20 GLY 2 H -0.00 -0.06 0.06 -0.55 8.43 7.88 2j15A20 GLY 2 HA2 -0.00 0.11 0.23 -0.51 4.01 3.83 2j15A20 GLY 2 HA3 -0.01 0.15 0.51 -0.51 4.01 4.16 2j15A20 VAL 3 H -0.01 0.20 0.10 -0.55 8.24 7.98 2j15A20 VAL 3 HA -0.01 0.05 0.52 -0.75 4.13 3.93 2j15A20 VAL 3 HB -0.01 0.03 0.02 -0.04 2.12 2.12 2j15A20 VAL 3 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.77 2j15A20 VAL 3 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.83 2j15A20 CYS 4 H 0.01 0.43 0.15 -0.55 8.50 8.54 2j15A20 CYS 4 HA -0.01 0.17 0.96 -0.75 4.58 4.94 2j15A20 CYS 4 HB2 0.00 0.13 0.30 -0.04 2.97 3.36 2j15A20 CYS 4 HB3 -0.02 0.03 0.04 -0.04 2.97 2.97 2j15A20 CYS 5 H -0.02 0.22 0.13 -0.55 8.50 8.29 2j15A20 CYS 5 HA -0.04 0.20 0.94 -0.75 4.58 4.93 2j15A20 CYS 5 HB2 -0.02 0.05 0.11 -0.04 2.97 3.07 2j15A20 CYS 5 HB3 -0.01 -0.01 -0.15 -0.04 2.97 2.76 2j15A20 GLY 6 H -0.16 0.67 0.21 -0.55 8.43 8.60 2j15A20 GLY 6 HA2 -0.35 -0.01 0.40 -0.51 4.01 3.54 2j15A20 GLY 6 HA3 -0.12 0.24 0.88 -0.51 4.01 4.49 2j15A20 TYR 7 H -0.80 0.18 0.11 -0.55 8.29 7.23 2j15A20 TYR 7 HA 0.00 0.13 0.46 -0.75 4.56 4.40 2j15A20 TYR 7 HB2 -0.00 0.05 0.20 -0.04 3.06 3.27 2j15A20 TYR 7 HB3 -0.00 0.03 0.12 -0.04 2.98 3.08 2j15A20 TYR 7 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 2j15A20 TYR 7 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.79 2j15A20 LYS 8 H 0.05 0.80 -0.05 -0.55 8.42 8.66 2j15A20 LYS 8 HA 0.04 0.03 0.22 -0.75 4.32 3.86 2j15A20 LYS 8 HB2 0.09 0.24 -0.03 -0.04 1.87 2.13 2j15A20 LYS 8 HB3 0.05 -0.02 0.23 -0.04 1.79 2.01 2j15A20 LYS 8 HG2 0.04 0.00 -0.01 -0.04 1.46 1.45 2j15A20 LYS 8 HG3 0.04 -0.00 0.03 -0.04 1.46 1.48 2j15A20 LYS 8 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 2j15A20 LYS 8 HD3 0.07 0.03 -0.23 -0.04 1.68 1.50 2j15A20 LYS 8 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2j15A20 LYS 8 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2j15A20 LEU 9 H 0.03 0.04 -0.47 -0.55 8.37 7.42 2j15A20 LEU 9 HA 0.07 0.13 0.62 -0.75 4.35 4.42 2j15A20 LEU 9 HB2 0.21 0.17 -0.27 -0.04 1.64 1.71 2j15A20 LEU 9 HB3 0.26 -0.11 -0.12 -0.04 1.64 1.64 2j15A20 LEU 9 HG 0.13 0.05 -0.30 -0.04 1.64 1.47 2j15A20 LEU 9 HD13 0.08 0.02 0.06 -0.04 0.93 1.05 2j15A20 LEU 9 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.02 2j15A20 CYS 10 H 0.04 0.20 0.09 -0.55 8.50 8.28 2j15A20 CYS 10 HA -0.00 0.23 0.92 -0.75 4.58 4.97 2j15A20 CYS 10 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 2j15A20 CYS 10 HB3 0.00 -0.03 -0.16 -0.04 2.97 2.74 2j15A20 HIS 11 H 0.05 1.02 0.36 -0.55 8.41 9.30 2j15A20 HIS 11 HA -0.01 0.18 0.56 -0.75 4.63 4.61 2j15A20 HIS 11 HB2 -0.00 0.06 -0.25 -0.04 3.26 3.03 2j15A20 HIS 11 HB3 -0.04 0.02 0.05 -0.04 3.20 3.19 2j15A20 HIS 11 HD2 0.02 0.02 -0.00 -0.04 6.97 6.97 2j15A20 HIS 11 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 2j15A20 CYS 13 H 0.03 0.57 0.28 -0.55 8.50 8.82 2j15A20 CYS 13 HA 0.06 0.00 0.08 -0.75 4.58 3.96 2j15A20 CYS 13 HB2 0.01 -0.03 0.10 -0.04 2.97 3.01 2j15A20 CYS 13 HB3 0.01 -0.00 -0.04 -0.04 2.97 2.90 2j15A20 ALA 14 H 0.02 0.01 0.19 -0.55 8.40 8.07 2j15A20 ALA 14 HA 0.03 0.19 0.52 -0.75 4.34 4.32 2j15A20 ALA 14 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 2j15A20 GLY 15 H 0.00 0.18 0.09 -0.55 8.43 8.15 2j15A20 GLY 15 HA2 -0.01 0.18 0.35 -0.51 4.01 4.03 2j15A20 GLY 15 HA3 -0.02 0.04 0.19 -0.51 4.01 3.71