============================================================================= 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 -2.205 1.105 7.496 -99.200 -91.000 HIS 11 0.900 1.491 1.124 1.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A14 ASN 1 H -0.01 0.00 -1.01 -0.55 8.53 6.96 2j15A14 ASN 1 HA -0.01 0.19 0.12 -0.75 4.76 4.30 2j15A14 ASN 1 HB2 -0.01 -0.02 -0.09 -0.04 2.88 2.72 2j15A14 ASN 1 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 2j15A14 ASN 1 HD21 -0.01 0.01 0.03 -0.04 7.03 7.03 2j15A14 ASN 1 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 2j15A14 GLY 2 H -0.03 -0.04 0.01 -0.55 8.43 7.82 2j15A14 GLY 2 HA2 -0.03 0.10 0.24 -0.51 4.01 3.82 2j15A14 GLY 2 HA3 -0.03 0.12 0.46 -0.51 4.01 4.05 2j15A14 VAL 3 H -0.04 0.20 0.09 -0.55 8.24 7.94 2j15A14 VAL 3 HA -0.07 0.06 0.52 -0.75 4.13 3.88 2j15A14 VAL 3 HB -0.03 0.03 0.02 -0.04 2.12 2.10 2j15A14 VAL 3 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.74 2j15A14 VAL 3 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2j15A14 CYS 4 H -0.19 0.52 0.22 -0.55 8.50 8.50 2j15A14 CYS 4 HA -0.10 0.16 0.94 -0.75 4.58 4.83 2j15A14 CYS 4 HB2 -0.40 0.10 0.27 -0.04 2.97 2.90 2j15A14 CYS 4 HB3 -0.17 0.02 0.03 -0.04 2.97 2.81 2j15A14 CYS 5 H -0.07 0.22 0.13 -0.55 8.50 8.24 2j15A14 CYS 5 HA -0.02 0.17 0.84 -0.75 4.58 4.82 2j15A14 CYS 5 HB2 -0.02 0.04 0.13 -0.04 2.97 3.08 2j15A14 CYS 5 HB3 -0.01 -0.00 -0.10 -0.04 2.97 2.82 2j15A14 GLY 6 H -0.05 0.64 0.14 -0.55 8.43 8.61 2j15A14 GLY 6 HA2 -0.30 0.00 0.41 -0.51 4.01 3.61 2j15A14 GLY 6 HA3 -0.10 0.24 0.85 -0.51 4.01 4.49 2j15A14 TYR 7 H -0.82 0.19 0.10 -0.55 8.29 7.21 2j15A14 TYR 7 HA 0.02 0.13 0.45 -0.75 4.56 4.40 2j15A14 TYR 7 HB2 0.00 0.05 0.20 -0.04 3.06 3.27 2j15A14 TYR 7 HB3 0.01 0.03 0.12 -0.04 2.98 3.10 2j15A14 TYR 7 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 2j15A14 TYR 7 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 2j15A14 LYS 8 H 0.06 0.81 -0.02 -0.55 8.42 8.71 2j15A14 LYS 8 HA 0.05 0.02 0.23 -0.75 4.32 3.87 2j15A14 LYS 8 HB2 0.10 0.25 0.20 -0.04 1.87 2.38 2j15A14 LYS 8 HB3 0.05 -0.03 0.20 -0.04 1.79 1.98 2j15A14 LYS 8 HG2 0.04 0.00 0.00 -0.04 1.46 1.46 2j15A14 LYS 8 HG3 0.07 -0.07 -0.28 -0.04 1.46 1.14 2j15A14 LYS 8 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2j15A14 LYS 8 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2j15A14 LYS 8 HE2 0.05 -0.02 -0.09 -0.04 2.99 2.88 2j15A14 LYS 8 HE3 0.05 0.08 -0.01 -0.04 2.99 3.06 2j15A14 LEU 9 H 0.04 0.02 -0.46 -0.55 8.37 7.43 2j15A14 LEU 9 HA 0.07 0.14 0.64 -0.75 4.35 4.45 2j15A14 LEU 9 HB2 0.20 0.17 -0.28 -0.04 1.64 1.69 2j15A14 LEU 9 HB3 0.16 -0.11 -0.09 -0.04 1.64 1.55 2j15A14 LEU 9 HG 0.08 0.02 -0.36 -0.04 1.64 1.34 2j15A14 LEU 9 HD13 0.06 -0.00 0.03 -0.04 0.93 0.98 2j15A14 LEU 9 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 2j15A14 CYS 10 H 0.06 0.20 0.08 -0.55 8.50 8.29 2j15A14 CYS 10 HA 0.04 0.27 0.88 -0.75 4.58 5.01 2j15A14 CYS 10 HB2 0.02 0.02 0.06 -0.04 2.97 3.03 2j15A14 CYS 10 HB3 -0.00 -0.02 -0.15 -0.04 2.97 2.75 2j15A14 HIS 11 H -0.09 0.96 0.37 -0.55 8.41 9.10 2j15A14 HIS 11 HA -0.01 0.17 0.52 -0.75 4.63 4.56 2j15A14 HIS 11 HB2 -0.00 0.01 0.08 -0.04 3.26 3.30 2j15A14 HIS 11 HB3 -0.00 0.08 -0.22 -0.04 3.20 3.02 2j15A14 HIS 11 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.87 2j15A14 HIS 11 HE1 -0.23 -0.07 0.00 -0.04 7.75 7.41 2j15A14 CYS 13 H -0.10 0.68 0.29 -0.55 8.50 8.83 2j15A14 CYS 13 HA -0.11 -0.01 0.08 -0.75 4.58 3.79 2j15A14 CYS 13 HB2 -0.07 -0.01 0.08 -0.04 2.97 2.92 2j15A14 CYS 13 HB3 -0.05 -0.01 -0.05 -0.04 2.97 2.81 2j15A14 ALA 14 H -0.03 0.06 0.18 -0.55 8.40 8.06 2j15A14 ALA 14 HA -0.00 0.20 0.56 -0.75 4.34 4.34 2j15A14 ALA 14 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2j15A14 GLY 15 H -0.01 0.19 0.09 -0.55 8.43 8.15 2j15A14 GLY 15 HA2 -0.00 0.19 0.36 -0.51 4.01 4.04 2j15A14 GLY 15 HA3 -0.00 0.05 0.20 -0.51 4.01 3.75