============================================================================= 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 -1.920 -4.818 -7.718 -99.200 -91.000 HIS 11 0.900 2.107 0.922 -2.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A17 ASN 1 HA 0.01 -0.08 0.17 -0.75 4.76 4.09 2ew4A17 ASN 1 HB2 0.02 0.09 -0.08 -0.04 2.88 2.87 2ew4A17 ASN 1 HB3 0.01 -0.10 0.02 -0.04 2.79 2.68 2ew4A17 ASN 1 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2ew4A17 ASN 1 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2ew4A17 GLY 2 H 0.01 0.06 0.06 -0.55 8.43 8.01 2ew4A17 GLY 2 HA2 0.00 0.09 0.43 -0.51 4.01 4.03 2ew4A17 GLY 2 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 2ew4A17 VAL 3 H 0.02 0.03 -0.03 -0.55 8.24 7.71 2ew4A17 VAL 3 HA 0.03 0.06 0.44 -0.75 4.13 3.92 2ew4A17 VAL 3 HB 0.03 0.00 0.02 -0.04 2.12 2.13 2ew4A17 VAL 3 HG13 0.05 0.01 -0.17 -0.04 0.97 0.81 2ew4A17 VAL 3 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 2ew4A17 CYS 4 H 0.09 0.63 0.21 -0.55 8.50 8.88 2ew4A17 CYS 4 HA 0.06 0.15 0.93 -0.75 4.58 4.97 2ew4A17 CYS 4 HB2 0.08 0.13 0.37 -0.04 2.97 3.52 2ew4A17 CYS 4 HB3 0.09 -0.12 0.10 -0.04 2.97 3.00 2ew4A17 CYS 5 H 0.06 0.23 0.02 -0.55 8.50 8.26 2ew4A17 CYS 5 HA 0.05 0.49 0.57 -0.75 4.58 4.95 2ew4A17 CYS 5 HB2 0.03 0.05 0.05 -0.04 2.97 3.06 2ew4A17 CYS 5 HB3 0.01 -0.03 -0.09 -0.04 2.97 2.82 2ew4A17 GLY 6 H 0.14 0.19 -0.32 -0.55 8.43 7.89 2ew4A17 GLY 6 HA2 0.06 0.08 0.37 -0.51 4.01 4.01 2ew4A17 GLY 6 HA3 0.18 0.05 0.33 -0.51 4.01 4.06 2ew4A17 TYR 7 H 0.41 0.16 -0.02 -0.55 8.29 8.29 2ew4A17 TYR 7 HA -0.00 0.14 0.47 -0.75 4.56 4.42 2ew4A17 TYR 7 HB2 -0.00 0.01 0.11 -0.04 3.06 3.13 2ew4A17 TYR 7 HB3 -0.01 0.04 0.16 -0.04 2.98 3.14 2ew4A17 TYR 7 HD2 0.02 -0.06 0.02 -0.04 7.15 7.10 2ew4A17 TYR 7 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2ew4A17 LYS 8 H 0.03 0.72 -0.64 -0.55 8.42 7.97 2ew4A17 LYS 8 HA 0.00 0.07 0.21 -0.75 4.32 3.85 2ew4A17 LYS 8 HB2 0.01 0.16 -0.03 -0.04 1.87 1.97 2ew4A17 LYS 8 HB3 -0.00 -0.04 0.18 -0.04 1.79 1.89 2ew4A17 LYS 8 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2ew4A17 LYS 8 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.23 2ew4A17 LYS 8 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2ew4A17 LYS 8 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2ew4A17 LYS 8 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2ew4A17 LYS 8 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2ew4A17 LEU 9 H -0.01 0.05 -0.67 -0.55 8.37 7.19 2ew4A17 LEU 9 HA -0.08 0.10 0.68 -0.75 4.35 4.30 2ew4A17 LEU 9 HB2 -0.09 0.15 -0.25 -0.04 1.64 1.40 2ew4A17 LEU 9 HB3 -0.25 -0.09 -0.11 -0.04 1.64 1.15 2ew4A17 LEU 9 HG -0.43 0.04 -0.37 -0.04 1.64 0.85 2ew4A17 LEU 9 HD13 -0.08 -0.00 0.02 -0.04 0.93 0.83 2ew4A17 LEU 9 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.55 2ew4A17 CYS 10 H -0.05 0.15 0.04 -0.55 8.50 8.09 2ew4A17 CYS 10 HA 0.04 0.17 0.52 -0.75 4.58 4.55 2ew4A17 CYS 10 HB2 0.00 0.01 0.10 -0.04 2.97 3.04 2ew4A17 CYS 10 HB3 0.03 -0.02 -0.09 -0.04 2.97 2.85 2ew4A17 HIS 11 H 0.22 0.62 0.26 -0.55 8.41 8.97 2ew4A17 HIS 11 HA 0.01 0.08 0.31 -0.75 4.63 4.27 2ew4A17 HIS 11 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 2ew4A17 HIS 11 HB3 0.00 0.16 -0.07 -0.04 3.20 3.25 2ew4A17 HIS 11 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.84 2ew4A17 HIS 11 HE1 0.01 -0.13 -0.01 -0.04 7.75 7.59 2ew4A17 CYS 13 H -0.03 0.70 0.21 -0.55 8.50 8.83 2ew4A17 CYS 13 HA -0.13 -0.06 -0.07 -0.75 4.58 3.57 2ew4A17 CYS 13 HB2 -0.02 0.20 0.14 -0.04 2.97 3.25 2ew4A17 CYS 13 HB3 -0.03 -0.07 0.07 -0.04 2.97 2.90