============================================================================= 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 -3.209 0.657 7.603 -99.200 -91.000 HIS 11 0.900 1.985 0.300 1.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A3 ASN 1 H 0.00 0.46 -0.08 -0.55 8.53 8.37 2j15A3 ASN 1 HA -0.00 0.14 0.15 -0.75 4.76 4.29 2j15A3 ASN 1 HB2 0.01 0.10 -0.12 -0.04 2.88 2.82 2j15A3 ASN 1 HB3 0.01 -0.02 -0.14 -0.04 2.79 2.59 2j15A3 ASN 1 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.86 2j15A3 ASN 1 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.58 2j15A3 GLY 2 H 0.00 0.56 0.17 -0.55 8.43 8.61 2j15A3 GLY 2 HA2 -0.01 0.22 0.93 -0.51 4.01 4.63 2j15A3 GLY 2 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.76 2j15A3 VAL 3 H -0.02 0.16 0.10 -0.55 8.24 7.93 2j15A3 VAL 3 HA -0.04 0.14 0.53 -0.75 4.13 4.01 2j15A3 VAL 3 HB -0.02 -0.00 -0.01 -0.04 2.12 2.04 2j15A3 VAL 3 HG13 -0.03 0.01 0.05 -0.04 0.97 0.95 2j15A3 VAL 3 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.64 2j15A3 CYS 4 H -0.17 0.60 0.28 -0.55 8.50 8.66 2j15A3 CYS 4 HA -0.14 0.17 0.96 -0.75 4.58 4.82 2j15A3 CYS 4 HB2 -0.58 0.01 0.18 -0.04 2.97 2.54 2j15A3 CYS 4 HB3 -0.20 0.01 -0.01 -0.04 2.97 2.73 2j15A3 CYS 5 H -0.14 0.24 0.11 -0.55 8.50 8.17 2j15A3 CYS 5 HA -0.19 0.19 0.90 -0.75 4.58 4.72 2j15A3 CYS 5 HB2 -0.08 0.04 0.11 -0.04 2.97 3.01 2j15A3 CYS 5 HB3 -0.07 -0.01 -0.11 -0.04 2.97 2.74 2j15A3 GLY 6 H -0.22 0.72 0.18 -0.55 8.43 8.56 2j15A3 GLY 6 HA2 -0.36 -0.01 0.40 -0.51 4.01 3.53 2j15A3 GLY 6 HA3 -0.15 0.24 0.85 -0.51 4.01 4.44 2j15A3 TYR 7 H -0.79 0.18 0.10 -0.55 8.29 7.23 2j15A3 TYR 7 HA 0.01 0.13 0.46 -0.75 4.56 4.40 2j15A3 TYR 7 HB2 0.01 0.05 0.19 -0.04 3.06 3.28 2j15A3 TYR 7 HB3 0.01 0.03 0.12 -0.04 2.98 3.10 2j15A3 TYR 7 HD2 0.02 0.02 -0.05 -0.04 7.15 7.11 2j15A3 TYR 7 HE2 0.04 0.02 -0.02 -0.04 6.85 6.84 2j15A3 LYS 8 H 0.04 0.81 -0.07 -0.55 8.42 8.64 2j15A3 LYS 8 HA 0.03 0.03 0.22 -0.75 4.32 3.85 2j15A3 LYS 8 HB2 0.09 0.25 0.16 -0.04 1.87 2.33 2j15A3 LYS 8 HB3 0.05 -0.03 0.20 -0.04 1.79 1.97 2j15A3 LYS 8 HG2 0.06 -0.06 -0.25 -0.04 1.46 1.17 2j15A3 LYS 8 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 2j15A3 LYS 8 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2j15A3 LYS 8 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 2j15A3 LYS 8 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2j15A3 LYS 8 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 2j15A3 LEU 9 H 0.00 0.03 -0.43 -0.55 8.37 7.42 2j15A3 LEU 9 HA 0.05 0.14 0.64 -0.75 4.35 4.42 2j15A3 LEU 9 HB2 0.22 0.17 -0.27 -0.04 1.64 1.71 2j15A3 LEU 9 HB3 0.17 -0.12 -0.10 -0.04 1.64 1.55 2j15A3 LEU 9 HG 0.12 0.03 -0.32 -0.04 1.64 1.44 2j15A3 LEU 9 HD13 0.08 0.01 0.05 -0.04 0.93 1.03 2j15A3 LEU 9 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.03 2j15A3 CYS 10 H 0.00 0.20 0.10 -0.55 8.50 8.24 2j15A3 CYS 10 HA -0.18 0.30 0.98 -0.75 4.58 4.93 2j15A3 CYS 10 HB2 -0.03 0.01 0.03 -0.04 2.97 2.95 2j15A3 CYS 10 HB3 -0.08 -0.01 -0.14 -0.04 2.97 2.71 2j15A3 HIS 11 H -0.38 0.86 0.32 -0.55 8.41 8.66 2j15A3 HIS 11 HA -0.01 0.20 0.63 -0.75 4.63 4.70 2j15A3 HIS 11 HB2 -0.01 0.01 0.09 -0.04 3.26 3.30 2j15A3 HIS 11 HB3 -0.01 0.06 -0.18 -0.04 3.20 3.02 2j15A3 HIS 11 HD2 -0.10 -0.01 -0.09 -0.04 6.97 6.73 2j15A3 HIS 11 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.60 2j15A3 CYS 13 H 0.03 0.87 0.31 -0.55 8.50 9.17 2j15A3 CYS 13 HA 0.07 -0.12 0.22 -0.75 4.58 3.99 2j15A3 CYS 13 HB2 0.02 -0.07 0.09 -0.04 2.97 2.97 2j15A3 CYS 13 HB3 0.04 0.03 -0.05 -0.04 2.97 2.95 2j15A3 ALA 14 H 0.02 0.13 0.11 -0.55 8.40 8.12 2j15A3 ALA 14 HA 0.01 0.00 0.49 -0.75 4.34 4.09 2j15A3 ALA 14 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2j15A3 GLY 15 H 0.01 0.12 0.15 -0.55 8.43 8.16 2j15A3 GLY 15 HA2 0.00 0.10 0.29 -0.51 4.01 3.89 2j15A3 GLY 15 HA3 0.00 0.01 0.21 -0.51 4.01 3.72