============================================================================= 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 -1.308 1.766 6.446 -99.200 -91.000 HIS 11 0.900 2.044 1.147 1.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j15A8 ASN 1 H 0.01 1.06 -0.55 -0.55 8.53 8.50 2j15A8 ASN 1 HA 0.00 0.21 0.07 -0.75 4.76 4.29 2j15A8 ASN 1 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 2j15A8 ASN 1 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 2j15A8 ASN 1 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 2j15A8 ASN 1 HD22 0.00 0.01 0.04 -0.04 7.74 7.74 2j15A8 GLY 2 H 0.01 0.15 -0.11 -0.55 8.43 7.93 2j15A8 GLY 2 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 2j15A8 GLY 2 HA3 -0.01 0.13 0.53 -0.51 4.01 4.16 2j15A8 VAL 3 H -0.02 0.19 0.08 -0.55 8.24 7.94 2j15A8 VAL 3 HA -0.04 0.19 0.55 -0.75 4.13 4.08 2j15A8 VAL 3 HB -0.01 0.01 -0.05 -0.04 2.12 2.02 2j15A8 VAL 3 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.90 2j15A8 VAL 3 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.74 2j15A8 CYS 4 H -0.17 0.79 0.38 -0.55 8.50 8.95 2j15A8 CYS 4 HA -0.12 0.14 0.86 -0.75 4.58 4.70 2j15A8 CYS 4 HB2 -0.18 0.03 -0.00 -0.04 2.97 2.78 2j15A8 CYS 4 HB3 -0.11 0.00 -0.07 -0.04 2.97 2.75 2j15A8 CYS 5 H -0.13 0.22 0.14 -0.55 8.50 8.18 2j15A8 CYS 5 HA -0.19 0.17 0.88 -0.75 4.58 4.69 2j15A8 CYS 5 HB2 -0.07 0.04 0.10 -0.04 2.97 3.00 2j15A8 CYS 5 HB3 -0.06 0.01 -0.15 -0.04 2.97 2.73 2j15A8 GLY 6 H -0.28 0.55 0.11 -0.55 8.43 8.27 2j15A8 GLY 6 HA2 -0.34 0.00 0.37 -0.51 4.01 3.53 2j15A8 GLY 6 HA3 -0.14 0.26 0.96 -0.51 4.01 4.57 2j15A8 TYR 7 H -0.78 0.20 0.13 -0.55 8.29 7.29 2j15A8 TYR 7 HA 0.02 0.14 0.46 -0.75 4.56 4.42 2j15A8 TYR 7 HB2 0.02 0.05 0.22 -0.04 3.06 3.32 2j15A8 TYR 7 HB3 0.03 0.03 0.13 -0.04 2.98 3.13 2j15A8 TYR 7 HD2 0.04 0.00 -0.01 -0.04 7.15 7.14 2j15A8 TYR 7 HE2 0.07 0.02 -0.02 -0.04 6.85 6.88 2j15A8 LYS 8 H 0.04 0.84 -0.11 -0.55 8.42 8.64 2j15A8 LYS 8 HA 0.04 0.04 0.22 -0.75 4.32 3.86 2j15A8 LYS 8 HB2 0.05 -0.02 0.12 -0.04 1.87 1.98 2j15A8 LYS 8 HB3 0.07 -0.04 -0.24 -0.04 1.79 1.54 2j15A8 LYS 8 HG2 0.11 0.34 0.17 -0.04 1.46 2.05 2j15A8 LYS 8 HG3 0.06 -0.07 0.09 -0.04 1.46 1.51 2j15A8 LYS 8 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 2j15A8 LYS 8 HD3 0.03 -0.04 0.01 -0.04 1.68 1.65 2j15A8 LYS 8 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2j15A8 LYS 8 HE3 0.06 -0.05 -0.11 -0.04 2.99 2.84 2j15A8 LEU 9 H 0.08 -0.02 -0.68 -0.55 8.37 7.21 2j15A8 LEU 9 HA 0.08 0.17 0.80 -0.75 4.35 4.65 2j15A8 LEU 9 HB2 0.22 0.12 -0.22 -0.04 1.64 1.72 2j15A8 LEU 9 HB3 0.51 -0.08 -0.08 -0.04 1.64 1.95 2j15A8 LEU 9 HG 0.20 0.07 -0.30 -0.04 1.64 1.57 2j15A8 LEU 9 HD13 0.08 -0.02 0.06 -0.04 0.93 1.01 2j15A8 LEU 9 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 2j15A8 CYS 10 H 0.03 0.20 0.10 -0.55 8.50 8.28 2j15A8 CYS 10 HA -0.15 0.23 0.91 -0.75 4.58 4.82 2j15A8 CYS 10 HB2 -0.01 0.02 0.05 -0.04 2.97 2.99 2j15A8 CYS 10 HB3 -0.06 -0.01 -0.14 -0.04 2.97 2.72 2j15A8 HIS 11 H -0.34 0.85 0.35 -0.55 8.41 8.72 2j15A8 HIS 11 HA 0.00 0.18 0.54 -0.75 4.63 4.60 2j15A8 HIS 11 HB2 0.02 0.02 0.09 -0.04 3.26 3.36 2j15A8 HIS 11 HB3 0.03 0.08 -0.23 -0.04 3.20 3.04 2j15A8 HIS 11 HD2 -0.11 0.01 -0.11 -0.04 6.97 6.72 2j15A8 HIS 11 HE1 -0.05 -0.00 -0.07 -0.04 7.75 7.59 2j15A8 CYS 13 H 0.02 0.68 0.29 -0.55 8.50 8.94 2j15A8 CYS 13 HA 0.10 -0.03 0.18 -0.75 4.58 4.07 2j15A8 CYS 13 HB2 -0.03 0.02 0.14 -0.04 2.97 3.05 2j15A8 CYS 13 HB3 0.00 -0.00 -0.08 -0.04 2.97 2.84 2j15A8 ALA 14 H 0.01 0.19 0.09 -0.55 8.40 8.14 2j15A8 ALA 14 HA 0.01 0.27 0.81 -0.75 4.34 4.68 2j15A8 ALA 14 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2j15A8 GLY 15 H 0.02 0.20 -0.55 -0.55 8.43 7.56 2j15A8 GLY 15 HA2 0.01 0.15 0.31 -0.51 4.01 3.97 2j15A8 GLY 15 HA3 0.02 0.05 0.15 -0.51 4.01 3.72