============================================================================= 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 -0.705 -11.480 -1.307 -99.200 -91.000 HIS 11 0.900 2.031 0.901 -2.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A13 ASN 1 HA -0.00 -0.08 0.17 -0.75 4.76 4.09 2ew4A13 ASN 1 HB2 -0.00 0.00 0.05 -0.04 2.88 2.89 2ew4A13 ASN 1 HB3 -0.00 -0.00 -0.01 -0.04 2.79 2.73 2ew4A13 ASN 1 HD21 -0.01 0.01 0.02 -0.04 7.03 7.02 2ew4A13 ASN 1 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 2ew4A13 GLY 2 H -0.00 0.13 -0.02 -0.55 8.43 7.99 2ew4A13 GLY 2 HA2 -0.00 0.07 0.29 -0.51 4.01 3.86 2ew4A13 GLY 2 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 2ew4A13 VAL 3 H 0.01 0.19 0.03 -0.55 8.24 7.92 2ew4A13 VAL 3 HA 0.03 0.04 0.46 -0.75 4.13 3.90 2ew4A13 VAL 3 HB 0.02 0.02 0.15 -0.04 2.12 2.26 2ew4A13 VAL 3 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.80 2ew4A13 VAL 3 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 2ew4A13 CYS 4 H 0.03 0.39 -0.11 -0.55 8.50 8.26 2ew4A13 CYS 4 HA 0.04 0.06 0.59 -0.75 4.58 4.52 2ew4A13 CYS 4 HB2 0.03 0.17 0.40 -0.04 2.97 3.53 2ew4A13 CYS 4 HB3 0.06 -0.03 0.06 -0.04 2.97 3.02 2ew4A13 CYS 5 H 0.05 0.23 0.16 -0.55 8.50 8.39 2ew4A13 CYS 5 HA 0.06 0.31 0.72 -0.75 4.58 4.92 2ew4A13 CYS 5 HB2 0.03 0.01 -0.29 -0.04 2.97 2.68 2ew4A13 CYS 5 HB3 0.02 0.03 0.00 -0.04 2.97 2.98 2ew4A13 GLY 6 H 0.02 0.28 -0.16 -0.55 8.43 8.02 2ew4A13 GLY 6 HA2 0.06 0.25 0.82 -0.51 4.01 4.63 2ew4A13 GLY 6 HA3 0.06 0.00 0.37 -0.51 4.01 3.93 2ew4A13 TYR 7 H 0.14 0.20 0.08 -0.55 8.29 8.16 2ew4A13 TYR 7 HA -0.01 0.18 0.53 -0.75 4.56 4.51 2ew4A13 TYR 7 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 2ew4A13 TYR 7 HB3 -0.02 -0.00 0.23 -0.04 2.98 3.14 2ew4A13 TYR 7 HD2 -0.01 0.01 0.05 -0.04 7.15 7.16 2ew4A13 TYR 7 HE2 -0.01 0.01 0.00 -0.04 6.85 6.82 2ew4A13 LYS 8 H -0.02 0.80 -0.24 -0.55 8.42 8.41 2ew4A13 LYS 8 HA -0.08 0.06 0.22 -0.75 4.32 3.77 2ew4A13 LYS 8 HB2 -0.33 0.27 -0.02 -0.04 1.87 1.75 2ew4A13 LYS 8 HB3 -0.15 -0.02 0.14 -0.04 1.79 1.72 2ew4A13 LYS 8 HG2 -0.23 -0.03 -0.15 -0.04 1.46 1.02 2ew4A13 LYS 8 HG3 -0.19 0.01 -0.03 -0.04 1.46 1.21 2ew4A13 LYS 8 HD2 -0.07 0.02 0.04 -0.04 1.69 1.64 2ew4A13 LYS 8 HD3 -0.07 0.01 0.01 -0.04 1.68 1.58 2ew4A13 LYS 8 HE2 -0.07 0.00 0.03 -0.04 2.99 2.91 2ew4A13 LYS 8 HE3 -0.08 -0.02 0.12 -0.04 2.99 2.97 2ew4A13 LEU 9 H -0.05 -0.07 -1.10 -0.55 8.37 6.60 2ew4A13 LEU 9 HA -0.14 0.19 0.48 -0.75 4.35 4.12 2ew4A13 LEU 9 HB2 -0.11 -0.18 0.10 -0.04 1.64 1.40 2ew4A13 LEU 9 HB3 -0.30 0.08 0.05 -0.04 1.64 1.43 2ew4A13 LEU 9 HG -0.03 0.14 -0.10 -0.04 1.64 1.62 2ew4A13 LEU 9 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2ew4A13 LEU 9 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.74 2ew4A13 CYS 10 H -0.08 0.53 0.05 -0.55 8.50 8.44 2ew4A13 CYS 10 HA 0.02 0.13 0.60 -0.75 4.58 4.58 2ew4A13 CYS 10 HB2 -0.01 0.01 0.09 -0.04 2.97 3.01 2ew4A13 CYS 10 HB3 0.02 -0.00 -0.10 -0.04 2.97 2.85 2ew4A13 HIS 11 H 0.22 0.92 0.26 -0.55 8.41 9.27 2ew4A13 HIS 11 HA -0.00 0.07 0.30 -0.75 4.63 4.25 2ew4A13 HIS 11 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 2ew4A13 HIS 11 HB3 0.00 0.16 -0.08 -0.04 3.20 3.24 2ew4A13 HIS 11 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.85 2ew4A13 HIS 11 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.60 2ew4A13 CYS 13 H -0.04 0.57 0.25 -0.55 8.50 8.73 2ew4A13 CYS 13 HA -0.15 -0.01 -0.07 -0.75 4.58 3.60 2ew4A13 CYS 13 HB2 -0.03 -0.02 0.16 -0.04 2.97 3.05 2ew4A13 CYS 13 HB3 -0.04 -0.02 0.08 -0.04 2.97 2.95