============================================================================= 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 -0.036 -10.073 -5.201 -99.200 -91.000 HIS 11 0.900 1.634 1.284 -2.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A6 ASN 1 HA 0.00 -0.07 0.16 -0.75 4.76 4.09 2ew4A6 ASN 1 HB2 0.00 -0.03 -0.05 -0.04 2.88 2.76 2ew4A6 ASN 1 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 2ew4A6 ASN 1 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 2ew4A6 ASN 1 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.65 2ew4A6 GLY 2 H 0.01 0.07 0.03 -0.55 8.43 8.00 2ew4A6 GLY 2 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2ew4A6 GLY 2 HA3 0.00 0.03 0.42 -0.51 4.01 3.95 2ew4A6 VAL 3 H -0.00 0.11 0.14 -0.55 8.24 7.94 2ew4A6 VAL 3 HA -0.00 -0.02 0.45 -0.75 4.13 3.80 2ew4A6 VAL 3 HB -0.02 -0.04 -0.14 -0.04 2.12 1.88 2ew4A6 VAL 3 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2ew4A6 VAL 3 HG23 -0.01 0.02 0.09 -0.04 0.95 1.00 2ew4A6 CYS 4 H -0.07 0.62 0.10 -0.55 8.50 8.59 2ew4A6 CYS 4 HA -0.07 0.18 0.91 -0.75 4.58 4.84 2ew4A6 CYS 4 HB2 -0.12 0.04 0.31 -0.04 2.97 3.16 2ew4A6 CYS 4 HB3 -0.07 -0.01 0.02 -0.04 2.97 2.87 2ew4A6 CYS 5 H -0.08 0.22 0.13 -0.55 8.50 8.22 2ew4A6 CYS 5 HA -0.16 0.05 0.63 -0.75 4.58 4.35 2ew4A6 CYS 5 HB2 -0.05 0.04 0.13 -0.04 2.97 3.06 2ew4A6 CYS 5 HB3 -0.05 -0.03 -0.10 -0.04 2.97 2.74 2ew4A6 GLY 6 H -0.13 0.82 0.24 -0.55 8.43 8.81 2ew4A6 GLY 6 HA2 0.01 0.21 0.76 -0.51 4.01 4.48 2ew4A6 GLY 6 HA3 0.05 -0.01 0.41 -0.51 4.01 3.95 2ew4A6 TYR 7 H 0.19 0.18 0.09 -0.55 8.29 8.20 2ew4A6 TYR 7 HA 0.01 0.13 0.52 -0.75 4.56 4.47 2ew4A6 TYR 7 HB2 0.02 0.00 0.13 -0.04 3.06 3.17 2ew4A6 TYR 7 HB3 0.03 0.01 0.21 -0.04 2.98 3.18 2ew4A6 TYR 7 HD2 0.01 0.00 0.04 -0.04 7.15 7.16 2ew4A6 TYR 7 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 2ew4A6 LYS 8 H -0.06 0.65 0.06 -0.55 8.42 8.52 2ew4A6 LYS 8 HA -0.10 0.02 0.23 -0.75 4.32 3.72 2ew4A6 LYS 8 HB2 -0.35 0.31 0.16 -0.04 1.87 1.96 2ew4A6 LYS 8 HB3 -0.15 -0.03 0.24 -0.04 1.79 1.81 2ew4A6 LYS 8 HG2 -0.27 -0.00 -0.02 -0.04 1.46 1.13 2ew4A6 LYS 8 HG3 -0.17 -0.00 0.01 -0.04 1.46 1.25 2ew4A6 LYS 8 HD2 -0.30 0.01 -0.11 -0.04 1.69 1.25 2ew4A6 LYS 8 HD3 -1.20 0.06 -0.41 -0.04 1.68 0.09 2ew4A6 LYS 8 HE2 -0.16 0.00 -0.03 -0.04 2.99 2.76 2ew4A6 LYS 8 HE3 -0.19 -0.00 -0.04 -0.04 2.99 2.71 2ew4A6 LEU 9 H -0.02 0.08 -0.41 -0.55 8.37 7.47 2ew4A6 LEU 9 HA -0.00 0.09 0.53 -0.75 4.35 4.22 2ew4A6 LEU 9 HB2 0.07 0.05 -0.02 -0.04 1.64 1.69 2ew4A6 LEU 9 HB3 0.03 0.17 -0.33 -0.04 1.64 1.47 2ew4A6 LEU 9 HG 0.26 -0.04 -0.13 -0.04 1.64 1.69 2ew4A6 LEU 9 HD13 0.12 0.01 -0.09 -0.04 0.93 0.93 2ew4A6 LEU 9 HD23 0.12 -0.04 -0.30 -0.04 0.89 0.63 2ew4A6 CYS 10 H -0.01 0.18 0.07 -0.55 8.50 8.20 2ew4A6 CYS 10 HA -0.15 0.15 0.65 -0.75 4.58 4.48 2ew4A6 CYS 10 HB2 -0.02 0.01 0.03 -0.04 2.97 2.96 2ew4A6 CYS 10 HB3 -0.05 0.03 -0.20 -0.04 2.97 2.71 2ew4A6 HIS 11 H -0.32 0.79 0.10 -0.55 8.41 8.43 2ew4A6 HIS 11 HA 0.00 0.14 0.41 -0.75 4.63 4.43 2ew4A6 HIS 11 HB2 0.01 -0.00 0.06 -0.04 3.26 3.29 2ew4A6 HIS 11 HB3 0.01 0.09 -0.20 -0.04 3.20 3.05 2ew4A6 HIS 11 HD2 0.02 -0.01 -0.20 -0.04 6.97 6.73 2ew4A6 HIS 11 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2ew4A6 CYS 13 H 0.04 0.52 0.10 -0.55 8.50 8.61 2ew4A6 CYS 13 HA 0.11 -0.01 -0.08 -0.75 4.58 3.84 2ew4A6 CYS 13 HB2 0.02 0.03 0.05 -0.04 2.97 3.03 2ew4A6 CYS 13 HB3 0.03 -0.06 0.04 -0.04 2.97 2.95