============================================================================= 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 -3.718 0.596 7.696 -99.200 -91.000 HIS 11 0.900 3.539 3.342 0.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A6 ASN 1 H -0.02 0.47 -0.08 -0.55 8.53 8.35 2j15A6 ASN 1 HA -0.01 0.13 0.16 -0.75 4.76 4.29 2j15A6 ASN 1 HB2 -0.01 0.10 -0.09 -0.04 2.88 2.84 2j15A6 ASN 1 HB3 -0.02 -0.02 -0.12 -0.04 2.79 2.59 2j15A6 ASN 1 HD21 -0.02 0.00 -0.26 -0.04 7.03 6.72 2j15A6 ASN 1 HD22 -0.01 -0.02 -0.18 -0.04 7.74 7.49 2j15A6 GLY 2 H -0.03 0.57 0.17 -0.55 8.43 8.59 2j15A6 GLY 2 HA2 -0.02 0.20 0.86 -0.51 4.01 4.53 2j15A6 GLY 2 HA3 -0.03 -0.01 0.27 -0.51 4.01 3.73 2j15A6 VAL 3 H -0.03 0.16 0.10 -0.55 8.24 7.93 2j15A6 VAL 3 HA -0.05 0.12 0.50 -0.75 4.13 3.94 2j15A6 VAL 3 HB -0.03 0.00 -0.01 -0.04 2.12 2.04 2j15A6 VAL 3 HG13 -0.02 0.01 0.05 -0.04 0.97 0.97 2j15A6 VAL 3 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74 2j15A6 CYS 4 H -0.03 0.47 0.23 -0.55 8.50 8.62 2j15A6 CYS 4 HA -0.02 0.17 0.96 -0.75 4.58 4.94 2j15A6 CYS 4 HB2 0.01 0.06 0.22 -0.04 2.97 3.21 2j15A6 CYS 4 HB3 -0.02 -0.00 0.01 -0.04 2.97 2.92 2j15A6 CYS 5 H -0.02 0.25 0.12 -0.55 8.50 8.30 2j15A6 CYS 5 HA -0.03 0.21 1.04 -0.75 4.58 5.05 2j15A6 CYS 5 HB2 -0.02 0.04 0.11 -0.04 2.97 3.06 2j15A6 CYS 5 HB3 -0.01 -0.01 -0.11 -0.04 2.97 2.80 2j15A6 GLY 6 H -0.12 0.75 0.22 -0.55 8.43 8.72 2j15A6 GLY 6 HA2 -0.35 -0.02 0.40 -0.51 4.01 3.54 2j15A6 GLY 6 HA3 -0.12 0.24 0.85 -0.51 4.01 4.47 2j15A6 TYR 7 H -0.78 0.18 0.10 -0.55 8.29 7.24 2j15A6 TYR 7 HA 0.00 0.14 0.46 -0.75 4.56 4.41 2j15A6 TYR 7 HB2 0.00 0.05 0.19 -0.04 3.06 3.26 2j15A6 TYR 7 HB3 0.00 0.02 0.12 -0.04 2.98 3.08 2j15A6 TYR 7 HD2 -0.00 0.03 -0.05 -0.04 7.15 7.09 2j15A6 TYR 7 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.79 2j15A6 LYS 8 H 0.05 0.78 -0.05 -0.55 8.42 8.65 2j15A6 LYS 8 HA 0.04 0.03 0.23 -0.75 4.32 3.86 2j15A6 LYS 8 HB2 0.09 0.26 0.17 -0.04 1.87 2.35 2j15A6 LYS 8 HB3 0.05 -0.03 0.20 -0.04 1.79 1.97 2j15A6 LYS 8 HG2 0.07 -0.06 -0.26 -0.04 1.46 1.17 2j15A6 LYS 8 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 2j15A6 LYS 8 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2j15A6 LYS 8 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 2j15A6 LYS 8 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2j15A6 LYS 8 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2j15A6 LEU 9 H 0.02 0.05 -0.40 -0.55 8.37 7.50 2j15A6 LEU 9 HA 0.06 0.14 0.64 -0.75 4.35 4.43 2j15A6 LEU 9 HB2 0.20 0.17 -0.28 -0.04 1.64 1.69 2j15A6 LEU 9 HB3 0.09 -0.12 -0.11 -0.04 1.64 1.47 2j15A6 LEU 9 HG 0.06 0.02 -0.31 -0.04 1.64 1.38 2j15A6 LEU 9 HD13 0.07 0.00 0.05 -0.04 0.93 1.01 2j15A6 LEU 9 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 2j15A6 CYS 10 H 0.03 0.20 0.10 -0.55 8.50 8.29 2j15A6 CYS 10 HA 0.00 0.30 1.12 -0.75 4.58 5.24 2j15A6 CYS 10 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 2j15A6 CYS 10 HB3 0.00 -0.01 -0.11 -0.04 2.97 2.81 2j15A6 HIS 11 H 0.05 1.01 0.38 -0.55 8.41 9.30 2j15A6 HIS 11 HA -0.01 0.22 0.73 -0.75 4.63 4.81 2j15A6 HIS 11 HB2 -0.02 0.03 -0.14 -0.04 3.26 3.09 2j15A6 HIS 11 HB3 -0.04 0.03 0.08 -0.04 3.20 3.22 2j15A6 HIS 11 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.85 2j15A6 HIS 11 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 2j15A6 CYS 13 H -0.10 0.88 0.33 -0.55 8.50 9.06 2j15A6 CYS 13 HA -0.07 -0.13 0.21 -0.75 4.58 3.83 2j15A6 CYS 13 HB2 -0.03 -0.06 0.10 -0.04 2.97 2.94 2j15A6 CYS 13 HB3 -0.01 0.03 -0.05 -0.04 2.97 2.89 2j15A6 ALA 14 H -0.03 0.12 0.11 -0.55 8.40 8.06 2j15A6 ALA 14 HA -0.03 0.01 0.49 -0.75 4.34 4.05 2j15A6 ALA 14 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2j15A6 GLY 15 H -0.02 0.12 0.14 -0.55 8.43 8.12 2j15A6 GLY 15 HA2 -0.01 0.10 0.31 -0.51 4.01 3.90 2j15A6 GLY 15 HA3 -0.01 0.01 0.21 -0.51 4.01 3.71