============================================================================= 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 -1.153 2.123 5.157 -99.200 -91.000 HIS 11 0.900 3.167 3.837 0.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A5 ASN 1 H -0.03 0.23 -0.69 -0.55 8.53 7.49 2j15A5 ASN 1 HA -0.02 0.21 0.15 -0.75 4.76 4.34 2j15A5 ASN 1 HB2 -0.02 0.03 -0.02 -0.04 2.88 2.83 2j15A5 ASN 1 HB3 -0.02 0.09 -0.03 -0.04 2.79 2.79 2j15A5 ASN 1 HD21 -0.02 0.04 -0.14 -0.04 7.03 6.87 2j15A5 ASN 1 HD22 -0.02 -0.01 -0.12 -0.04 7.74 7.55 2j15A5 GLY 2 H -0.04 -0.05 0.08 -0.55 8.43 7.87 2j15A5 GLY 2 HA2 -0.03 0.12 0.25 -0.51 4.01 3.84 2j15A5 GLY 2 HA3 -0.03 0.14 0.43 -0.51 4.01 4.05 2j15A5 VAL 3 H -0.03 0.20 0.09 -0.55 8.24 7.96 2j15A5 VAL 3 HA -0.06 0.04 0.55 -0.75 4.13 3.91 2j15A5 VAL 3 HB -0.02 0.03 0.03 -0.04 2.12 2.12 2j15A5 VAL 3 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2j15A5 VAL 3 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.87 2j15A5 CYS 4 H -0.06 0.45 0.14 -0.55 8.50 8.49 2j15A5 CYS 4 HA -0.04 0.17 0.97 -0.75 4.58 4.93 2j15A5 CYS 4 HB2 -0.05 0.14 0.33 -0.04 2.97 3.35 2j15A5 CYS 4 HB3 -0.05 0.03 0.05 -0.04 2.97 2.95 2j15A5 CYS 5 H -0.05 0.23 0.14 -0.55 8.50 8.28 2j15A5 CYS 5 HA -0.09 0.17 0.92 -0.75 4.58 4.82 2j15A5 CYS 5 HB2 -0.03 0.05 0.06 -0.04 2.97 3.01 2j15A5 CYS 5 HB3 -0.03 0.01 -0.16 -0.04 2.97 2.75 2j15A5 GLY 6 H -0.25 0.45 0.13 -0.55 8.43 8.21 2j15A5 GLY 6 HA2 -0.22 0.05 0.32 -0.51 4.01 3.64 2j15A5 GLY 6 HA3 -0.09 0.21 0.82 -0.51 4.01 4.44 2j15A5 TYR 7 H -0.71 0.21 0.15 -0.55 8.29 7.39 2j15A5 TYR 7 HA 0.00 0.16 0.52 -0.75 4.56 4.49 2j15A5 TYR 7 HB2 -0.01 0.05 0.22 -0.04 3.06 3.28 2j15A5 TYR 7 HB3 -0.00 0.03 0.13 -0.04 2.98 3.09 2j15A5 TYR 7 HD2 -0.00 -0.01 -0.02 -0.04 7.15 7.08 2j15A5 TYR 7 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.71 2j15A5 LYS 8 H 0.05 0.71 -0.29 -0.55 8.42 8.34 2j15A5 LYS 8 HA 0.04 0.03 0.24 -0.75 4.32 3.88 2j15A5 LYS 8 HB2 0.06 -0.03 -0.12 -0.04 1.87 1.74 2j15A5 LYS 8 HB3 0.08 0.18 0.11 -0.04 1.79 2.12 2j15A5 LYS 8 HG2 0.04 -0.01 0.20 -0.04 1.46 1.64 2j15A5 LYS 8 HG3 0.03 -0.01 0.08 -0.04 1.46 1.51 2j15A5 LYS 8 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 2j15A5 LYS 8 HD3 0.02 -0.02 0.03 -0.04 1.68 1.68 2j15A5 LYS 8 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2j15A5 LYS 8 HE3 0.03 0.01 -0.04 -0.04 2.99 2.96 2j15A5 LEU 9 H 0.10 -0.02 -0.71 -0.55 8.37 7.20 2j15A5 LEU 9 HA 0.09 0.12 0.61 -0.75 4.35 4.41 2j15A5 LEU 9 HB2 0.16 0.14 -0.22 -0.04 1.64 1.68 2j15A5 LEU 9 HB3 0.51 -0.04 -0.12 -0.04 1.64 1.94 2j15A5 LEU 9 HG 0.19 0.14 -0.17 -0.04 1.64 1.76 2j15A5 LEU 9 HD13 0.07 0.01 0.09 -0.04 0.93 1.07 2j15A5 LEU 9 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.89 2j15A5 CYS 10 H 0.06 0.19 0.10 -0.55 8.50 8.30 2j15A5 CYS 10 HA -0.03 0.17 0.84 -0.75 4.58 4.81 2j15A5 CYS 10 HB2 0.03 0.03 0.04 -0.04 2.97 3.02 2j15A5 CYS 10 HB3 0.00 -0.03 -0.18 -0.04 2.97 2.72 2j15A5 HIS 11 H 0.01 1.02 0.33 -0.55 8.41 9.23 2j15A5 HIS 11 HA 0.03 0.19 0.58 -0.75 4.63 4.67 2j15A5 HIS 11 HB2 0.15 0.08 -0.20 -0.04 3.26 3.25 2j15A5 HIS 11 HB3 -0.01 0.03 0.05 -0.04 3.20 3.23 2j15A5 HIS 11 HD2 0.06 0.00 -0.05 -0.04 6.97 6.94 2j15A5 HIS 11 HE1 0.04 0.01 0.00 -0.04 7.75 7.75 2j15A5 CYS 13 H -0.09 0.45 0.24 -0.55 8.50 8.55 2j15A5 CYS 13 HA -0.03 0.01 0.08 -0.75 4.58 3.88 2j15A5 CYS 13 HB2 -0.04 -0.06 0.12 -0.04 2.97 2.95 2j15A5 CYS 13 HB3 -0.02 0.01 -0.03 -0.04 2.97 2.89 2j15A5 ALA 14 H -0.06 -0.02 0.17 -0.55 8.40 7.95 2j15A5 ALA 14 HA -0.03 0.20 0.55 -0.75 4.34 4.30 2j15A5 ALA 14 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 2j15A5 GLY 15 H -0.08 0.18 0.08 -0.55 8.43 8.06 2j15A5 GLY 15 HA2 -0.03 0.18 0.33 -0.51 4.01 3.98 2j15A5 GLY 15 HA3 -0.05 0.04 0.18 -0.51 4.01 3.67