============================================================================= 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 -0.504 -10.365 -4.753 -99.200 -91.000 HIS 11 0.900 4.108 3.647 -2.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A10 ASN 1 HA 0.01 -0.10 0.16 -0.75 4.76 4.08 2ew4A10 ASN 1 HB2 0.01 -0.00 0.03 -0.04 2.88 2.88 2ew4A10 ASN 1 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.74 2ew4A10 ASN 1 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 2ew4A10 ASN 1 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 2ew4A10 GLY 2 H 0.01 0.05 0.04 -0.55 8.43 7.98 2ew4A10 GLY 2 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 2ew4A10 GLY 2 HA3 0.00 0.03 0.45 -0.51 4.01 3.99 2ew4A10 VAL 3 H -0.00 0.13 0.19 -0.55 8.24 8.00 2ew4A10 VAL 3 HA 0.00 -0.00 0.40 -0.75 4.13 3.78 2ew4A10 VAL 3 HB -0.02 -0.02 0.04 -0.04 2.12 2.09 2ew4A10 VAL 3 HG13 -0.00 0.03 0.05 -0.04 0.97 1.01 2ew4A10 VAL 3 HG23 -0.00 -0.02 -0.20 -0.04 0.95 0.68 2ew4A10 CYS 4 H 0.05 0.33 -0.05 -0.55 8.50 8.28 2ew4A10 CYS 4 HA 0.03 0.20 0.93 -0.75 4.58 4.98 2ew4A10 CYS 4 HB2 0.06 0.13 0.37 -0.04 2.97 3.49 2ew4A10 CYS 4 HB3 0.04 -0.01 0.00 -0.04 2.97 2.96 2ew4A10 CYS 5 H 0.03 0.23 0.09 -0.55 8.50 8.30 2ew4A10 CYS 5 HA 0.04 0.07 0.78 -0.75 4.58 4.71 2ew4A10 CYS 5 HB2 0.02 0.05 0.13 -0.04 2.97 3.13 2ew4A10 CYS 5 HB3 0.02 -0.03 -0.11 -0.04 2.97 2.80 2ew4A10 GLY 6 H 0.05 0.79 0.23 -0.55 8.43 8.95 2ew4A10 GLY 6 HA2 0.05 0.21 0.71 -0.51 4.01 4.47 2ew4A10 GLY 6 HA3 0.06 -0.00 0.41 -0.51 4.01 3.97 2ew4A10 TYR 7 H 0.15 0.19 0.08 -0.55 8.29 8.16 2ew4A10 TYR 7 HA 0.00 0.13 0.50 -0.75 4.56 4.44 2ew4A10 TYR 7 HB2 -0.00 0.01 0.13 -0.04 3.06 3.15 2ew4A10 TYR 7 HB3 -0.00 0.01 0.20 -0.04 2.98 3.15 2ew4A10 TYR 7 HD2 -0.00 0.00 0.03 -0.04 7.15 7.15 2ew4A10 TYR 7 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 2ew4A10 LYS 8 H -0.00 0.69 0.04 -0.55 8.42 8.60 2ew4A10 LYS 8 HA -0.06 0.02 0.22 -0.75 4.32 3.75 2ew4A10 LYS 8 HB2 -0.34 0.28 0.08 -0.04 1.87 1.85 2ew4A10 LYS 8 HB3 -0.14 -0.03 0.22 -0.04 1.79 1.79 2ew4A10 LYS 8 HG2 -0.12 -0.00 0.01 -0.04 1.46 1.31 2ew4A10 LYS 8 HG3 -0.26 -0.05 -0.18 -0.04 1.46 0.93 2ew4A10 LYS 8 HD2 -0.17 -0.01 -0.03 -0.04 1.69 1.43 2ew4A10 LYS 8 HD3 -0.47 0.03 -0.07 -0.04 1.68 1.13 2ew4A10 LYS 8 HE2 -0.13 -0.01 0.00 -0.04 2.99 2.81 2ew4A10 LYS 8 HE3 -0.16 0.02 0.04 -0.04 2.99 2.85 2ew4A10 LEU 9 H 0.01 0.08 -0.47 -0.55 8.37 7.44 2ew4A10 LEU 9 HA 0.00 0.13 0.61 -0.75 4.35 4.34 2ew4A10 LEU 9 HB2 0.01 0.15 -0.40 -0.04 1.64 1.36 2ew4A10 LEU 9 HB3 0.04 -0.10 -0.06 -0.04 1.64 1.48 2ew4A10 LEU 9 HG 0.03 -0.01 -0.07 -0.04 1.64 1.56 2ew4A10 LEU 9 HD13 0.08 0.00 -0.31 -0.04 0.93 0.65 2ew4A10 LEU 9 HD23 0.02 0.00 0.06 -0.04 0.89 0.92 2ew4A10 CYS 10 H 0.02 0.19 0.05 -0.55 8.50 8.22 2ew4A10 CYS 10 HA 0.05 0.11 0.71 -0.75 4.58 4.69 2ew4A10 CYS 10 HB2 0.01 0.02 0.07 -0.04 2.97 3.03 2ew4A10 CYS 10 HB3 0.02 0.01 -0.13 -0.04 2.97 2.82 2ew4A10 HIS 11 H 0.10 0.83 0.17 -0.55 8.41 8.96 2ew4A10 HIS 11 HA 0.00 0.15 0.50 -0.75 4.63 4.53 2ew4A10 HIS 11 HB2 0.01 0.05 -0.28 -0.04 3.26 3.00 2ew4A10 HIS 11 HB3 0.01 0.05 0.04 -0.04 3.20 3.26 2ew4A10 HIS 11 HD2 0.01 0.01 -0.00 -0.04 6.97 6.93 2ew4A10 HIS 11 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2ew4A10 CYS 13 H 0.04 0.68 0.12 -0.55 8.50 8.79 2ew4A10 CYS 13 HA 0.08 -0.02 -0.10 -0.75 4.58 3.79 2ew4A10 CYS 13 HB2 0.03 0.06 0.03 -0.04 2.97 3.05 2ew4A10 CYS 13 HB3 0.03 -0.07 0.03 -0.04 2.97 2.93