============================================================================= 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 -1.345 1.670 6.523 -99.200 -91.000 HIS 11 0.900 1.409 1.423 1.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A1 ASN 1 H -0.02 0.18 -0.47 -0.55 8.53 7.68 2j15A1 ASN 1 HA -0.01 0.22 0.15 -0.75 4.76 4.37 2j15A1 ASN 1 HB2 -0.02 0.04 -0.06 -0.04 2.88 2.81 2j15A1 ASN 1 HB3 -0.01 0.08 -0.05 -0.04 2.79 2.77 2j15A1 ASN 1 HD21 -0.02 0.05 -0.18 -0.04 7.03 6.84 2j15A1 ASN 1 HD22 -0.04 -0.01 -0.16 -0.04 7.74 7.50 2j15A1 GLY 2 H -0.03 -0.07 0.09 -0.55 8.43 7.88 2j15A1 GLY 2 HA2 -0.03 0.13 0.39 -0.51 4.01 3.99 2j15A1 GLY 2 HA3 -0.02 0.13 0.29 -0.51 4.01 3.91 2j15A1 VAL 3 H -0.03 0.23 0.10 -0.55 8.24 7.99 2j15A1 VAL 3 HA -0.07 0.14 0.67 -0.75 4.13 4.12 2j15A1 VAL 3 HB -0.03 0.02 0.01 -0.04 2.12 2.09 2j15A1 VAL 3 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2j15A1 VAL 3 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 2j15A1 CYS 4 H -0.19 0.74 0.28 -0.55 8.50 8.79 2j15A1 CYS 4 HA -0.10 0.17 0.97 -0.75 4.58 4.86 2j15A1 CYS 4 HB2 -0.30 0.08 0.26 -0.04 2.97 2.98 2j15A1 CYS 4 HB3 -0.17 0.05 -0.00 -0.04 2.97 2.80 2j15A1 CYS 5 H -0.08 0.22 0.15 -0.55 8.50 8.24 2j15A1 CYS 5 HA -0.05 0.15 0.81 -0.75 4.58 4.73 2j15A1 CYS 5 HB2 -0.03 0.04 0.10 -0.04 2.97 3.04 2j15A1 CYS 5 HB3 -0.01 0.00 -0.11 -0.04 2.97 2.81 2j15A1 GLY 6 H -0.10 0.42 0.02 -0.55 8.43 8.22 2j15A1 GLY 6 HA2 -0.28 0.01 0.37 -0.51 4.01 3.60 2j15A1 GLY 6 HA3 -0.10 0.26 0.94 -0.51 4.01 4.59 2j15A1 TYR 7 H -0.78 0.20 0.12 -0.55 8.29 7.28 2j15A1 TYR 7 HA 0.02 0.13 0.47 -0.75 4.56 4.42 2j15A1 TYR 7 HB2 0.01 0.05 0.20 -0.04 3.06 3.28 2j15A1 TYR 7 HB3 0.01 0.03 0.13 -0.04 2.98 3.11 2j15A1 TYR 7 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 2j15A1 TYR 7 HE2 -0.08 0.02 -0.01 -0.04 6.85 6.74 2j15A1 LYS 8 H 0.07 0.82 0.06 -0.55 8.42 8.81 2j15A1 LYS 8 HA 0.05 0.03 0.22 -0.75 4.32 3.87 2j15A1 LYS 8 HB2 0.05 -0.02 0.15 -0.04 1.87 2.01 2j15A1 LYS 8 HB3 0.06 -0.02 -0.06 -0.04 1.79 1.73 2j15A1 LYS 8 HG2 0.10 0.38 -0.09 -0.04 1.46 1.80 2j15A1 LYS 8 HG3 0.07 -0.04 0.13 -0.04 1.46 1.57 2j15A1 LYS 8 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 2j15A1 LYS 8 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 2j15A1 LYS 8 HE2 0.02 -0.02 0.01 -0.04 2.99 2.97 2j15A1 LYS 8 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2j15A1 LEU 9 H 0.10 -0.02 -0.62 -0.55 8.37 7.28 2j15A1 LEU 9 HA 0.10 0.12 0.64 -0.75 4.35 4.46 2j15A1 LEU 9 HB2 0.18 0.16 -0.22 -0.04 1.64 1.72 2j15A1 LEU 9 HB3 0.45 -0.08 -0.09 -0.04 1.64 1.88 2j15A1 LEU 9 HG 0.17 0.03 -0.35 -0.04 1.64 1.46 2j15A1 LEU 9 HD13 0.07 0.03 0.05 -0.04 0.93 1.04 2j15A1 LEU 9 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 2j15A1 CYS 10 H 0.07 0.19 0.07 -0.55 8.50 8.29 2j15A1 CYS 10 HA 0.02 0.25 0.84 -0.75 4.58 4.94 2j15A1 CYS 10 HB2 0.03 0.02 0.03 -0.04 2.97 3.01 2j15A1 CYS 10 HB3 -0.01 -0.01 -0.19 -0.04 2.97 2.71 2j15A1 HIS 11 H -0.14 0.87 0.35 -0.55 8.41 8.94 2j15A1 HIS 11 HA 0.01 0.17 0.52 -0.75 4.63 4.58 2j15A1 HIS 11 HB2 0.02 0.01 0.08 -0.04 3.26 3.34 2j15A1 HIS 11 HB3 0.04 0.09 -0.21 -0.04 3.20 3.08 2j15A1 HIS 11 HD2 0.02 0.01 -0.03 -0.04 6.97 6.92 2j15A1 HIS 11 HE1 -0.46 -0.10 0.02 -0.04 7.75 7.17 2j15A1 CYS 13 H -0.08 0.39 0.18 -0.55 8.50 8.44 2j15A1 CYS 13 HA -0.14 0.02 0.06 -0.75 4.58 3.76 2j15A1 CYS 13 HB2 -0.05 -0.09 -0.02 -0.04 2.97 2.77 2j15A1 CYS 13 HB3 -0.09 0.03 0.02 -0.04 2.97 2.89 2j15A1 ALA 14 H -0.03 -0.09 0.14 -0.55 8.40 7.87 2j15A1 ALA 14 HA 0.00 0.17 0.47 -0.75 4.34 4.22 2j15A1 ALA 14 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2j15A1 GLY 15 H -0.01 0.18 0.10 -0.55 8.43 8.16 2j15A1 GLY 15 HA2 -0.00 0.19 0.39 -0.51 4.01 4.08 2j15A1 GLY 15 HA3 -0.00 0.05 0.21 -0.51 4.01 3.76