============================================================================= 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 0.177 -10.222 -4.455 -99.200 -91.000 HIS 11 0.900 4.414 3.519 -2.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A7 ASN 1 HA -0.01 -0.06 0.15 -0.75 4.76 4.09 2ew4A7 ASN 1 HB2 -0.02 -0.03 0.03 -0.04 2.88 2.82 2ew4A7 ASN 1 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.75 2ew4A7 ASN 1 HD21 -0.04 0.08 -0.13 -0.04 7.03 6.89 2ew4A7 ASN 1 HD22 -0.05 -0.07 -0.14 -0.04 7.74 7.44 2ew4A7 GLY 2 H -0.01 0.07 0.05 -0.55 8.43 7.99 2ew4A7 GLY 2 HA2 -0.01 0.06 0.50 -0.51 4.01 4.04 2ew4A7 GLY 2 HA3 -0.01 -0.00 0.29 -0.51 4.01 3.77 2ew4A7 VAL 3 H -0.01 0.17 0.17 -0.55 8.24 8.03 2ew4A7 VAL 3 HA -0.04 0.13 0.75 -0.75 4.13 4.23 2ew4A7 VAL 3 HB 0.00 -0.12 -0.24 -0.04 2.12 1.72 2ew4A7 VAL 3 HG13 -0.02 0.07 -0.15 -0.04 0.97 0.83 2ew4A7 VAL 3 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 2ew4A7 CYS 4 H -0.03 0.26 -0.15 -0.55 8.50 8.04 2ew4A7 CYS 4 HA 0.01 0.08 0.61 -0.75 4.58 4.53 2ew4A7 CYS 4 HB2 0.02 0.30 0.56 -0.04 2.97 3.81 2ew4A7 CYS 4 HB3 0.02 -0.01 0.09 -0.04 2.97 3.03 2ew4A7 CYS 5 H 0.02 0.27 0.21 -0.55 8.50 8.45 2ew4A7 CYS 5 HA 0.04 0.07 0.58 -0.75 4.58 4.51 2ew4A7 CYS 5 HB2 0.02 0.03 0.15 -0.04 2.97 3.13 2ew4A7 CYS 5 HB3 0.01 -0.04 -0.10 -0.04 2.97 2.80 2ew4A7 GLY 6 H 0.05 0.78 0.24 -0.55 8.43 8.95 2ew4A7 GLY 6 HA2 0.06 0.20 0.77 -0.51 4.01 4.53 2ew4A7 GLY 6 HA3 0.07 -0.01 0.41 -0.51 4.01 3.97 2ew4A7 TYR 7 H 0.16 0.18 0.08 -0.55 8.29 8.16 2ew4A7 TYR 7 HA 0.00 0.12 0.49 -0.75 4.56 4.42 2ew4A7 TYR 7 HB2 0.00 0.00 0.12 -0.04 3.06 3.14 2ew4A7 TYR 7 HB3 0.00 0.01 0.18 -0.04 2.98 3.13 2ew4A7 TYR 7 HD2 -0.00 0.00 0.03 -0.04 7.15 7.14 2ew4A7 TYR 7 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.80 2ew4A7 LYS 8 H -0.00 0.69 0.07 -0.55 8.42 8.62 2ew4A7 LYS 8 HA -0.07 0.02 0.24 -0.75 4.32 3.75 2ew4A7 LYS 8 HB2 -0.27 -0.04 -0.13 -0.04 1.87 1.39 2ew4A7 LYS 8 HB3 -0.36 0.22 0.18 -0.04 1.79 1.79 2ew4A7 LYS 8 HG2 -0.10 -0.01 0.16 -0.04 1.46 1.46 2ew4A7 LYS 8 HG3 -0.10 -0.02 0.05 -0.04 1.46 1.35 2ew4A7 LYS 8 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.57 2ew4A7 LYS 8 HD3 -0.17 -0.01 0.01 -0.04 1.68 1.47 2ew4A7 LYS 8 HE2 -0.31 0.09 0.06 -0.04 2.99 2.79 2ew4A7 LYS 8 HE3 -0.13 -0.02 0.08 -0.04 2.99 2.88 2ew4A7 LEU 9 H -0.00 0.08 -0.43 -0.55 8.37 7.47 2ew4A7 LEU 9 HA -0.01 0.10 0.51 -0.75 4.35 4.19 2ew4A7 LEU 9 HB2 -0.02 0.21 -0.28 -0.04 1.64 1.51 2ew4A7 LEU 9 HB3 0.02 -0.12 -0.14 -0.04 1.64 1.36 2ew4A7 LEU 9 HG 0.02 0.02 -0.37 -0.04 1.64 1.27 2ew4A7 LEU 9 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2ew4A7 LEU 9 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 2ew4A7 CYS 10 H 0.02 0.20 0.04 -0.55 8.50 8.21 2ew4A7 CYS 10 HA 0.04 0.09 0.55 -0.75 4.58 4.51 2ew4A7 CYS 10 HB2 0.02 0.03 0.07 -0.04 2.97 3.05 2ew4A7 CYS 10 HB3 0.02 0.02 -0.16 -0.04 2.97 2.80 2ew4A7 HIS 11 H 0.09 0.66 -0.07 -0.55 8.41 8.54 2ew4A7 HIS 11 HA 0.00 0.19 0.48 -0.75 4.63 4.56 2ew4A7 HIS 11 HB2 0.01 0.06 -0.28 -0.04 3.26 3.02 2ew4A7 HIS 11 HB3 0.01 0.04 0.01 -0.04 3.20 3.22 2ew4A7 HIS 11 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.85 2ew4A7 HIS 11 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2ew4A7 CYS 13 H -0.06 0.12 0.05 -0.55 8.50 8.06 2ew4A7 CYS 13 HA -0.01 0.02 -0.09 -0.75 4.58 3.75 2ew4A7 CYS 13 HB2 -0.02 0.00 0.08 -0.04 2.97 3.00 2ew4A7 CYS 13 HB3 -0.00 -0.01 0.05 -0.04 2.97 2.97