============================================================================= 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 -1.692 1.323 5.848 -99.200 -91.000 HIS 11 0.900 1.942 0.188 1.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A12 ASN 1 H 0.01 0.00 -0.94 -0.55 8.53 7.05 2j15A12 ASN 1 HA -0.01 0.15 0.12 -0.75 4.76 4.27 2j15A12 ASN 1 HB2 0.00 -0.02 -0.21 -0.04 2.88 2.61 2j15A12 ASN 1 HB3 -0.01 0.01 -0.15 -0.04 2.79 2.59 2j15A12 ASN 1 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 2j15A12 ASN 1 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 2j15A12 GLY 2 H -0.00 0.45 0.12 -0.55 8.43 8.46 2j15A12 GLY 2 HA2 -0.02 0.18 0.87 -0.51 4.01 4.53 2j15A12 GLY 2 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 2j15A12 VAL 3 H -0.03 0.16 0.12 -0.55 8.24 7.94 2j15A12 VAL 3 HA -0.06 0.13 0.51 -0.75 4.13 3.96 2j15A12 VAL 3 HB -0.03 -0.01 -0.02 -0.04 2.12 2.02 2j15A12 VAL 3 HG13 -0.04 0.00 0.06 -0.04 0.97 0.95 2j15A12 VAL 3 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.65 2j15A12 CYS 4 H -0.21 0.64 0.27 -0.55 8.50 8.65 2j15A12 CYS 4 HA -0.18 0.18 0.96 -0.75 4.58 4.79 2j15A12 CYS 4 HB2 -0.85 0.01 0.18 -0.04 2.97 2.27 2j15A12 CYS 4 HB3 -0.28 0.00 -0.02 -0.04 2.97 2.62 2j15A12 CYS 5 H -0.16 0.26 0.12 -0.55 8.50 8.18 2j15A12 CYS 5 HA -0.20 0.17 0.89 -0.75 4.58 4.68 2j15A12 CYS 5 HB2 -0.08 0.05 0.06 -0.04 2.97 2.95 2j15A12 CYS 5 HB3 -0.07 0.00 -0.13 -0.04 2.97 2.73 2j15A12 GLY 6 H -0.24 0.42 0.05 -0.55 8.43 8.12 2j15A12 GLY 6 HA2 -0.27 0.03 0.32 -0.51 4.01 3.58 2j15A12 GLY 6 HA3 -0.12 0.21 0.79 -0.51 4.01 4.39 2j15A12 TYR 7 H -0.76 0.21 0.12 -0.55 8.29 7.32 2j15A12 TYR 7 HA 0.02 0.14 0.51 -0.75 4.56 4.47 2j15A12 TYR 7 HB2 0.02 0.05 0.20 -0.04 3.06 3.29 2j15A12 TYR 7 HB3 0.03 0.03 0.12 -0.04 2.98 3.11 2j15A12 TYR 7 HD2 0.04 -0.01 -0.00 -0.04 7.15 7.14 2j15A12 TYR 7 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 2j15A12 LYS 8 H 0.05 0.78 -0.06 -0.55 8.42 8.64 2j15A12 LYS 8 HA 0.04 0.03 0.22 -0.75 4.32 3.86 2j15A12 LYS 8 HB2 0.04 -0.02 0.16 -0.04 1.87 2.01 2j15A12 LYS 8 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.75 2j15A12 LYS 8 HG2 0.10 0.22 -0.23 -0.04 1.46 1.51 2j15A12 LYS 8 HG3 0.07 -0.02 0.05 -0.04 1.46 1.52 2j15A12 LYS 8 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2j15A12 LYS 8 HD3 0.03 -0.03 0.02 -0.04 1.68 1.67 2j15A12 LYS 8 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 2j15A12 LYS 8 HE3 0.04 0.00 -0.08 -0.04 2.99 2.92 2j15A12 LEU 9 H 0.10 -0.02 -0.74 -0.55 8.37 7.16 2j15A12 LEU 9 HA 0.09 0.11 0.63 -0.75 4.35 4.42 2j15A12 LEU 9 HB2 0.18 0.14 -0.20 -0.04 1.64 1.72 2j15A12 LEU 9 HB3 0.55 -0.05 -0.10 -0.04 1.64 1.99 2j15A12 LEU 9 HG 0.21 0.10 -0.24 -0.04 1.64 1.67 2j15A12 LEU 9 HD13 0.08 0.00 0.09 -0.04 0.93 1.06 2j15A12 LEU 9 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 2j15A12 CYS 10 H 0.04 0.19 0.10 -0.55 8.50 8.28 2j15A12 CYS 10 HA -0.13 0.24 0.94 -0.75 4.58 4.87 2j15A12 CYS 10 HB2 -0.01 0.01 0.03 -0.04 2.97 2.96 2j15A12 CYS 10 HB3 -0.07 0.00 -0.17 -0.04 2.97 2.69 2j15A12 HIS 11 H -0.36 0.95 0.31 -0.55 8.41 8.77 2j15A12 HIS 11 HA 0.03 0.22 0.72 -0.75 4.63 4.85 2j15A12 HIS 11 HB2 0.05 0.01 0.08 -0.04 3.26 3.36 2j15A12 HIS 11 HB3 0.10 0.04 -0.17 -0.04 3.20 3.13 2j15A12 HIS 11 HD2 0.00 0.01 -0.15 -0.04 6.97 6.79 2j15A12 HIS 11 HE1 -0.16 -0.03 -0.06 -0.04 7.75 7.46 2j15A12 CYS 13 H 0.02 0.77 0.27 -0.55 8.50 9.01 2j15A12 CYS 13 HA 0.08 -0.12 0.22 -0.75 4.58 4.00 2j15A12 CYS 13 HB2 0.01 -0.02 0.01 -0.04 2.97 2.93 2j15A12 CYS 13 HB3 0.04 -0.02 -0.08 -0.04 2.97 2.87 2j15A12 ALA 14 H 0.03 0.15 0.10 -0.55 8.40 8.14 2j15A12 ALA 14 HA 0.01 0.05 0.52 -0.75 4.34 4.16 2j15A12 ALA 14 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2j15A12 GLY 15 H 0.01 0.18 0.19 -0.55 8.43 8.26 2j15A12 GLY 15 HA2 0.00 0.17 0.50 -0.51 4.01 4.18 2j15A12 GLY 15 HA3 0.00 0.02 0.20 -0.51 4.01 3.73