============================================================================= 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 -1.935 1.613 6.587 -99.200 -91.000 HIS 11 0.900 3.422 3.141 0.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A2 ASN 1 H 0.01 0.45 -0.11 -0.55 8.53 8.33 2j15A2 ASN 1 HA 0.00 0.13 0.16 -0.75 4.76 4.29 2j15A2 ASN 1 HB2 0.00 0.09 -0.09 -0.04 2.88 2.84 2j15A2 ASN 1 HB3 0.01 -0.02 -0.17 -0.04 2.79 2.56 2j15A2 ASN 1 HD21 0.00 -0.00 -0.33 -0.04 7.03 6.66 2j15A2 ASN 1 HD22 -0.00 -0.01 -0.19 -0.04 7.74 7.50 2j15A2 GLY 2 H 0.01 0.62 0.16 -0.55 8.43 8.68 2j15A2 GLY 2 HA2 0.00 0.19 0.93 -0.51 4.01 4.62 2j15A2 GLY 2 HA3 0.00 -0.02 0.28 -0.51 4.01 3.76 2j15A2 VAL 3 H 0.00 0.16 0.12 -0.55 8.24 7.97 2j15A2 VAL 3 HA 0.01 0.15 0.56 -0.75 4.13 4.10 2j15A2 VAL 3 HB -0.00 0.01 0.06 -0.04 2.12 2.14 2j15A2 VAL 3 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 2j15A2 VAL 3 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 2j15A2 CYS 4 H 0.02 0.74 0.37 -0.55 8.50 9.09 2j15A2 CYS 4 HA -0.01 0.15 0.90 -0.75 4.58 4.86 2j15A2 CYS 4 HB2 -0.03 -0.00 -0.07 -0.04 2.97 2.82 2j15A2 CYS 4 HB3 -0.01 0.05 -0.13 -0.04 2.97 2.84 2j15A2 CYS 5 H -0.02 0.24 0.10 -0.55 8.50 8.27 2j15A2 CYS 5 HA -0.04 0.17 0.97 -0.75 4.58 4.94 2j15A2 CYS 5 HB2 -0.02 0.05 0.06 -0.04 2.97 3.03 2j15A2 CYS 5 HB3 -0.01 -0.02 -0.21 -0.04 2.97 2.69 2j15A2 GLY 6 H -0.18 0.56 0.15 -0.55 8.43 8.42 2j15A2 GLY 6 HA2 -0.36 -0.01 0.36 -0.51 4.01 3.50 2j15A2 GLY 6 HA3 -0.13 0.25 0.93 -0.51 4.01 4.56 2j15A2 TYR 7 H -0.86 0.18 0.11 -0.55 8.29 7.16 2j15A2 TYR 7 HA 0.00 0.13 0.48 -0.75 4.56 4.42 2j15A2 TYR 7 HB2 0.00 0.05 0.18 -0.04 3.06 3.25 2j15A2 TYR 7 HB3 -0.00 0.03 0.12 -0.04 2.98 3.08 2j15A2 TYR 7 HD2 0.00 0.01 0.01 -0.04 7.15 7.13 2j15A2 TYR 7 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2j15A2 LYS 8 H 0.05 0.76 0.17 -0.55 8.42 8.85 2j15A2 LYS 8 HA 0.04 0.03 0.21 -0.75 4.32 3.85 2j15A2 LYS 8 HB2 0.05 -0.01 0.18 -0.04 1.87 2.04 2j15A2 LYS 8 HB3 0.05 -0.00 0.03 -0.04 1.79 1.82 2j15A2 LYS 8 HG2 0.08 -0.08 -0.38 -0.04 1.46 1.04 2j15A2 LYS 8 HG3 0.09 0.19 0.01 -0.04 1.46 1.72 2j15A2 LYS 8 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 2j15A2 LYS 8 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 2j15A2 LYS 8 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2j15A2 LYS 8 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 2j15A2 LEU 9 H 0.07 0.03 -0.68 -0.55 8.37 7.24 2j15A2 LEU 9 HA 0.08 0.11 0.60 -0.75 4.35 4.39 2j15A2 LEU 9 HB2 0.19 0.17 -0.19 -0.04 1.64 1.77 2j15A2 LEU 9 HB3 0.45 -0.09 -0.11 -0.04 1.64 1.85 2j15A2 LEU 9 HG 0.17 0.08 -0.26 -0.04 1.64 1.58 2j15A2 LEU 9 HD13 0.07 0.02 0.08 -0.04 0.93 1.06 2j15A2 LEU 9 HD23 0.20 -0.01 -0.05 -0.04 0.89 0.98 2j15A2 CYS 10 H 0.05 0.19 0.09 -0.55 8.50 8.27 2j15A2 CYS 10 HA 0.01 0.12 0.83 -0.75 4.58 4.79 2j15A2 CYS 10 HB2 0.01 0.02 0.06 -0.04 2.97 3.02 2j15A2 CYS 10 HB3 0.01 0.01 -0.11 -0.04 2.97 2.84 2j15A2 HIS 11 H 0.07 0.96 0.34 -0.55 8.41 9.23 2j15A2 HIS 11 HA 0.01 0.22 0.75 -0.75 4.63 4.86 2j15A2 HIS 11 HB2 0.01 0.01 -0.13 -0.04 3.26 3.11 2j15A2 HIS 11 HB3 -0.04 0.04 0.11 -0.04 3.20 3.27 2j15A2 HIS 11 HD2 0.08 0.01 -0.00 -0.04 6.97 7.01 2j15A2 HIS 11 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 2j15A2 CYS 13 H 0.04 0.81 0.31 -0.55 8.50 9.12 2j15A2 CYS 13 HA 0.07 -0.14 0.25 -0.75 4.58 4.01 2j15A2 CYS 13 HB2 0.02 0.09 0.04 -0.04 2.97 3.08 2j15A2 CYS 13 HB3 0.01 0.01 -0.12 -0.04 2.97 2.83 2j15A2 ALA 14 H 0.04 0.12 0.12 -0.55 8.40 8.13 2j15A2 ALA 14 HA 0.02 0.01 0.49 -0.75 4.34 4.11 2j15A2 ALA 14 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2j15A2 GLY 15 H 0.01 0.12 0.14 -0.55 8.43 8.15 2j15A2 GLY 15 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 2j15A2 GLY 15 HA3 0.00 0.01 0.21 -0.51 4.01 3.73