============================================================================= 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 -1.438 1.746 6.562 -99.200 -91.000 HIS 11 0.900 1.549 1.268 1.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A10 ASN 1 H -0.02 0.23 -0.19 -0.55 8.53 8.01 2j15A10 ASN 1 HA -0.01 0.20 0.17 -0.75 4.76 4.36 2j15A10 ASN 1 HB2 -0.01 0.19 0.01 -0.04 2.88 3.03 2j15A10 ASN 1 HB3 -0.01 -0.14 -0.01 -0.04 2.79 2.59 2j15A10 ASN 1 HD21 -0.01 0.07 0.00 -0.04 7.03 7.05 2j15A10 ASN 1 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 2j15A10 GLY 2 H -0.02 0.02 0.02 -0.55 8.43 7.91 2j15A10 GLY 2 HA2 -0.01 0.08 0.23 -0.51 4.01 3.81 2j15A10 GLY 2 HA3 -0.00 0.23 0.81 -0.51 4.01 4.54 2j15A10 VAL 3 H 0.00 0.19 0.10 -0.55 8.24 7.99 2j15A10 VAL 3 HA 0.02 0.07 0.49 -0.75 4.13 3.95 2j15A10 VAL 3 HB 0.01 0.02 0.04 -0.04 2.12 2.15 2j15A10 VAL 3 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.80 2j15A10 VAL 3 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 2j15A10 CYS 4 H 0.06 0.62 0.26 -0.55 8.50 8.89 2j15A10 CYS 4 HA 0.01 0.15 0.94 -0.75 4.58 4.93 2j15A10 CYS 4 HB2 0.06 0.08 0.23 -0.04 2.97 3.30 2j15A10 CYS 4 HB3 0.02 0.03 0.03 -0.04 2.97 3.01 2j15A10 CYS 5 H -0.01 0.22 0.14 -0.55 8.50 8.30 2j15A10 CYS 5 HA -0.07 0.19 0.90 -0.75 4.58 4.84 2j15A10 CYS 5 HB2 -0.02 0.04 0.10 -0.04 2.97 3.04 2j15A10 CYS 5 HB3 -0.04 0.00 -0.14 -0.04 2.97 2.76 2j15A10 GLY 6 H -0.27 0.57 0.13 -0.55 8.43 8.31 2j15A10 GLY 6 HA2 -0.36 0.00 0.37 -0.51 4.01 3.52 2j15A10 GLY 6 HA3 -0.12 0.25 0.95 -0.51 4.01 4.58 2j15A10 TYR 7 H -0.87 0.19 0.11 -0.55 8.29 7.18 2j15A10 TYR 7 HA -0.03 0.13 0.49 -0.75 4.56 4.40 2j15A10 TYR 7 HB2 -0.04 0.05 0.18 -0.04 3.06 3.22 2j15A10 TYR 7 HB3 -0.03 0.03 0.12 -0.04 2.98 3.06 2j15A10 TYR 7 HD2 -0.06 0.01 -0.00 -0.04 7.15 7.05 2j15A10 TYR 7 HE2 -0.10 0.01 -0.03 -0.04 6.85 6.69 2j15A10 LYS 8 H 0.02 0.79 0.11 -0.55 8.42 8.78 2j15A10 LYS 8 HA 0.01 0.03 0.22 -0.75 4.32 3.83 2j15A10 LYS 8 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 2j15A10 LYS 8 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 2j15A10 LYS 8 HG2 0.06 0.05 -0.34 -0.04 1.46 1.18 2j15A10 LYS 8 HG3 0.04 0.02 0.10 -0.04 1.46 1.58 2j15A10 LYS 8 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 2j15A10 LYS 8 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2j15A10 LYS 8 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2j15A10 LYS 8 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2j15A10 LEU 9 H -0.02 0.01 -0.63 -0.55 8.37 7.18 2j15A10 LEU 9 HA 0.01 0.12 0.61 -0.75 4.35 4.34 2j15A10 LEU 9 HB2 0.11 0.17 -0.21 -0.04 1.64 1.67 2j15A10 LEU 9 HB3 0.26 -0.09 -0.11 -0.04 1.64 1.66 2j15A10 LEU 9 HG 0.00 0.04 -0.31 -0.04 1.64 1.34 2j15A10 LEU 9 HD13 0.02 0.03 0.07 -0.04 0.93 1.01 2j15A10 LEU 9 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2j15A10 CYS 10 H -0.01 0.20 0.09 -0.55 8.50 8.22 2j15A10 CYS 10 HA -0.05 0.24 0.91 -0.75 4.58 4.93 2j15A10 CYS 10 HB2 0.01 0.02 0.04 -0.04 2.97 3.00 2j15A10 CYS 10 HB3 0.02 -0.01 -0.17 -0.04 2.97 2.76 2j15A10 HIS 11 H 0.19 0.96 0.34 -0.55 8.41 9.35 2j15A10 HIS 11 HA 0.01 0.18 0.51 -0.75 4.63 4.57 2j15A10 HIS 11 HB2 0.02 0.00 0.07 -0.04 3.26 3.31 2j15A10 HIS 11 HB3 0.04 0.09 -0.20 -0.04 3.20 3.09 2j15A10 HIS 11 HD2 0.09 0.02 -0.05 -0.04 6.97 6.99 2j15A10 HIS 11 HE1 -0.20 -0.03 -0.04 -0.04 7.75 7.44 2j15A10 CYS 13 H -0.05 0.69 0.25 -0.55 8.50 8.84 2j15A10 CYS 13 HA -0.17 -0.01 0.08 -0.75 4.58 3.73 2j15A10 CYS 13 HB2 -0.04 -0.04 0.11 -0.04 2.97 2.96 2j15A10 CYS 13 HB3 -0.05 0.00 -0.05 -0.04 2.97 2.83 2j15A10 ALA 14 H -0.05 -0.01 0.14 -0.55 8.40 7.93 2j15A10 ALA 14 HA -0.04 0.21 0.63 -0.75 4.34 4.37 2j15A10 ALA 14 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2j15A10 GLY 15 H -0.04 0.16 0.00 -0.55 8.43 8.00 2j15A10 GLY 15 HA2 -0.01 0.13 0.25 -0.51 4.01 3.87 2j15A10 GLY 15 HA3 -0.02 0.03 0.18 -0.51 4.01 3.70