============================================================================= 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 -2.225 1.439 7.355 -99.200 -91.000 HIS 11 0.900 1.989 1.161 1.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A11 ASN 1 H 0.00 0.36 -0.06 -0.55 8.53 8.30 2j15A11 ASN 1 HA -0.00 0.21 0.15 -0.75 4.76 4.36 2j15A11 ASN 1 HB2 -0.00 0.15 -0.10 -0.04 2.88 2.88 2j15A11 ASN 1 HB3 -0.01 -0.15 -0.10 -0.04 2.79 2.49 2j15A11 ASN 1 HD21 -0.02 -0.06 -0.21 -0.04 7.03 6.71 2j15A11 ASN 1 HD22 -0.01 0.02 -0.14 -0.04 7.74 7.56 2j15A11 GLY 2 H -0.00 0.06 -0.03 -0.55 8.43 7.92 2j15A11 GLY 2 HA2 -0.01 0.11 0.40 -0.51 4.01 4.00 2j15A11 GLY 2 HA3 -0.00 0.10 0.28 -0.51 4.01 3.88 2j15A11 VAL 3 H -0.02 0.20 0.08 -0.55 8.24 7.95 2j15A11 VAL 3 HA -0.04 0.17 0.63 -0.75 4.13 4.15 2j15A11 VAL 3 HB -0.03 0.01 0.04 -0.04 2.12 2.10 2j15A11 VAL 3 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 2j15A11 VAL 3 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 2j15A11 CYS 4 H -0.16 0.76 0.34 -0.55 8.50 8.89 2j15A11 CYS 4 HA -0.12 0.15 0.94 -0.75 4.58 4.81 2j15A11 CYS 4 HB2 -0.26 0.08 0.21 -0.04 2.97 2.96 2j15A11 CYS 4 HB3 -0.18 0.03 -0.02 -0.04 2.97 2.76 2j15A11 CYS 5 H -0.12 0.22 0.14 -0.55 8.50 8.19 2j15A11 CYS 5 HA -0.18 0.20 0.88 -0.75 4.58 4.73 2j15A11 CYS 5 HB2 -0.07 0.04 0.12 -0.04 2.97 3.02 2j15A11 CYS 5 HB3 -0.06 -0.02 -0.14 -0.04 2.97 2.72 2j15A11 GLY 6 H -0.24 0.71 0.19 -0.55 8.43 8.54 2j15A11 GLY 6 HA2 -0.37 -0.01 0.40 -0.51 4.01 3.52 2j15A11 GLY 6 HA3 -0.16 0.22 0.83 -0.51 4.01 4.40 2j15A11 TYR 7 H -0.80 0.18 0.10 -0.55 8.29 7.22 2j15A11 TYR 7 HA 0.01 0.13 0.46 -0.75 4.56 4.41 2j15A11 TYR 7 HB2 0.02 0.06 0.19 -0.04 3.06 3.28 2j15A11 TYR 7 HB3 0.02 0.02 0.12 -0.04 2.98 3.10 2j15A11 TYR 7 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 2j15A11 TYR 7 HE2 0.05 0.02 -0.02 -0.04 6.85 6.85 2j15A11 LYS 8 H 0.04 0.79 -0.03 -0.55 8.42 8.67 2j15A11 LYS 8 HA 0.04 0.03 0.22 -0.75 4.32 3.85 2j15A11 LYS 8 HB2 0.06 -0.03 -0.13 -0.04 1.87 1.73 2j15A11 LYS 8 HB3 0.09 0.20 0.19 -0.04 1.79 2.23 2j15A11 LYS 8 HG2 0.04 -0.01 0.18 -0.04 1.46 1.63 2j15A11 LYS 8 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 2j15A11 LYS 8 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2j15A11 LYS 8 HD3 0.04 0.02 0.05 -0.04 1.68 1.74 2j15A11 LYS 8 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 2j15A11 LYS 8 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2j15A11 LEU 9 H 0.01 0.03 -0.48 -0.55 8.37 7.39 2j15A11 LEU 9 HA 0.06 0.14 0.63 -0.75 4.35 4.43 2j15A11 LEU 9 HB2 0.24 0.18 -0.27 -0.04 1.64 1.74 2j15A11 LEU 9 HB3 0.24 -0.12 -0.11 -0.04 1.64 1.61 2j15A11 LEU 9 HG 0.16 0.03 -0.33 -0.04 1.64 1.46 2j15A11 LEU 9 HD13 0.09 0.02 0.04 -0.04 0.93 1.04 2j15A11 LEU 9 HD23 0.28 -0.01 -0.07 -0.04 0.89 1.05 2j15A11 CYS 10 H 0.01 0.20 0.09 -0.55 8.50 8.25 2j15A11 CYS 10 HA -0.15 0.26 0.92 -0.75 4.58 4.85 2j15A11 CYS 10 HB2 -0.02 0.02 0.04 -0.04 2.97 2.98 2j15A11 CYS 10 HB3 -0.06 -0.01 -0.16 -0.04 2.97 2.71 2j15A11 HIS 11 H -0.34 0.90 0.35 -0.55 8.41 8.79 2j15A11 HIS 11 HA -0.01 0.18 0.53 -0.75 4.63 4.58 2j15A11 HIS 11 HB2 -0.01 0.02 0.10 -0.04 3.26 3.34 2j15A11 HIS 11 HB3 -0.00 0.07 -0.22 -0.04 3.20 3.00 2j15A11 HIS 11 HD2 -0.10 0.01 -0.12 -0.04 6.97 6.71 2j15A11 HIS 11 HE1 -0.05 -0.04 -0.10 -0.04 7.75 7.52 2j15A11 CYS 13 H 0.01 0.59 0.25 -0.55 8.50 8.81 2j15A11 CYS 13 HA 0.07 0.01 0.00 -0.75 4.58 3.90 2j15A11 CYS 13 HB2 -0.00 -0.11 -0.04 -0.04 2.97 2.78 2j15A11 CYS 13 HB3 -0.01 0.00 0.08 -0.04 2.97 3.01 2j15A11 ALA 14 H 0.02 0.16 0.03 -0.55 8.40 8.06 2j15A11 ALA 14 HA 0.02 0.14 0.51 -0.75 4.34 4.25 2j15A11 ALA 14 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 2j15A11 GLY 15 H 0.02 0.58 -0.30 -0.55 8.43 8.18 2j15A11 GLY 15 HA2 0.01 0.14 0.35 -0.51 4.01 3.99 2j15A11 GLY 15 HA3 0.01 0.02 0.15 -0.51 4.01 3.68